# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_complex4b_16ma145_mo-269
_database_code_depnum_ccdc_archive 'CCDC 1958588'
loop_
_audit_author_name
_audit_author_address
'Jurg Hauser'
;University of Bern
Switzerland
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_audit_creation_date             2016-11-30T15:42:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C23 H28.60 Cl F3 N4 O6.30 Ru S'
_chemical_formula_moiety         'C22 H28 Cl N4 O3 Ru, C F3 O3 S, 0.301(H2 O)'

_chemical_formula_weight         687.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7705(2)
_cell_length_b                   10.1541(3)
_cell_length_c                   16.0919(5)
_cell_angle_alpha                75.559(3)
_cell_angle_beta                 78.781(2)
_cell_angle_gamma                62.824(3)
_cell_volume                     1369.33(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13123
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      28.026

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             698
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0377
0 0 -1 0.0377
1 5 2 0.0992
0 -1 0 0.0923
-1 -1 0 0.1582
-5 0 -2 0.2045
5 0 2 0.1791


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.942

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0080388
_diffrn_orient_matrix_ub_12      -0.0162883
_diffrn_orient_matrix_ub_13      0.045702
_diffrn_orient_matrix_ub_21      -0.0331942
_diffrn_orient_matrix_ub_22      0.0780629
_diffrn_orient_matrix_ub_23      0.0009694
_diffrn_orient_matrix_ub_31      -0.0745102
_diffrn_orient_matrix_ub_32      0.0047444
_diffrn_orient_matrix_ub_33      -0.000654
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_number            21468
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         28.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.923
_reflns_Friedel_coverage         0
_reflns_number_total             6208
_reflns_number_gt                5734
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+1.3053P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6208
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C1 C 0.8070(2) 0.1782(2) 0.81838(12) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.8463(2) 0.0247(2) 0.83315(12) 0.0242(4) Uani 1 1 d . . . . .
C3 C 0.7151(3) -0.1398(2) 0.92569(15) 0.0348(5) Uani 1 1 d . . . . .
H3A H 0.609386 -0.117476 0.951865 0.052 Uiso 1 1 calc R U . . .
H3B H 0.787262 -0.195324 0.970231 0.052 Uiso 1 1 calc R U . . .
H3C H 0.740603 -0.201119 0.881676 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9832(2) -0.1036(2) 0.80262(13) 0.0260(4) Uani 1 1 d . . . . .
C5 C 1.1964(2) -0.1673(3) 0.69546(16) 0.0376(5) Uani 1 1 d . . . . .
H5A H 1.242307 -0.260377 0.738454 0.045 Uiso 1 1 calc R U . . .
H5B H 1.276061 -0.129705 0.671812 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1466(3) -0.2013(3) 0.62468(17) 0.0459(6) Uani 1 1 d . . . . .
H6A H 1.073226 -0.245149 0.648852 0.069 Uiso 1 1 calc R U . . .
H6B H 1.237009 -0.273053 0.594983 0.069 Uiso 1 1 calc R U . . .
H6C H 1.096937 -0.108174 0.583643 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5810(2) 0.3829(2) 0.87175(12) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.4326(2) 0.4470(2) 0.91022(12) 0.0245(4) Uani 1 1 d . . . . .
H8 H 0.375109 0.389339 0.932118 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3692(2) 0.5982(2) 0.91612(12) 0.0251(4) Uani 1 1 d . . . . .
H9 H 0.266486 0.647056 0.941113 0.03 Uiso 1 1 calc R U . . .
C10 C 0.4593(2) 0.6760(2) 0.88469(13) 0.0257(4) Uani 1 1 d . . . . .
C11 C 0.6072(2) 0.6034(2) 0.84438(13) 0.0259(4) Uani 1 1 d . . . . .
H11 H 0.66687 0.658661 0.821183 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2628(2) 0.9174(2) 0.90864(15) 0.0338(5) Uani 1 1 d . . . . .
H12A H 0.203996 0.929313 0.862234 0.051 Uiso 1 1 calc R U . . .
H12B H 0.253643 1.015902 0.912541 0.051 Uiso 1 1 calc R U . . .
H12C H 0.221774 0.874161 0.963412 0.051 Uiso 1 1 calc R U . . .
C13 C 1.1027(2) 0.3824(2) 0.73515(13) 0.0256(4) Uani 1 1 d . . . . .
C14 C 0.9702(2) 0.5200(2) 0.71969(13) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.958469 0.604841 0.740304 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8544(2) 0.5316(2) 0.67332(12) 0.0242(4) Uani 1 1 d . . . . .
H15 H 0.763984 0.62382 0.665536 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8689(2) 0.4106(2) 0.63825(12) 0.0251(4) Uani 1 1 d . . . . .
C17 C 1.0025(2) 0.2722(2) 0.65624(13) 0.0268(4) Uani 1 1 d . . . . .
H17 H 1.014688 0.187612 0.635237 0.032 Uiso 1 1 calc R U . . .
C18 C 1.1172(2) 0.2566(2) 0.70414(13) 0.0270(4) Uani 1 1 d . . . . .
H18 H 1.204064 0.162225 0.7157 0.032 Uiso 1 1 calc R U . . .
C19 C 1.2218(2) 0.3693(3) 0.78700(16) 0.0362(5) Uani 1 1 d . . . . .
H19A H 1.305958 0.384516 0.748035 0.054 Uiso 1 1 calc R U . . .
H19B H 1.263016 0.268888 0.823175 0.054 Uiso 1 1 calc R U . . .
H19C H 1.174282 0.445819 0.823671 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7512(3) 0.4292(3) 0.58256(14) 0.0332(5) Uani 1 1 d . . . . .
H20 H 0.773057 0.326966 0.573999 0.04 Uiso 1 1 calc R U . . .
C21 C 0.7737(3) 0.5211(4) 0.49465(16) 0.0499(7) Uani 1 1 d . . . . .
H21A H 0.755169 0.621252 0.501551 0.075 Uiso 1 1 calc R U . . .
H21B H 0.700691 0.531102 0.456854 0.075 Uiso 1 1 calc R U . . .
H21C H 0.879613 0.469853 0.469067 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5854(3) 0.5008(4) 0.62206(18) 0.0582(8) Uani 1 1 d . . . . .
H22A H 0.572832 0.437964 0.677361 0.087 Uiso 1 1 calc R U . . .
H22B H 0.515144 0.509451 0.582973 0.087 Uiso 1 1 calc R U . . .
H22C H 0.561394 0.601255 0.631301 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6680(4) 0.0255(3) 0.58057(19) 0.0572(7) Uani 1 1 d . . . . .
N1 N 0.66721(17) 0.45869(18) 0.83753(10) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.66310(18) 0.23038(18) 0.86317(10) 0.0228(3) Uani 1 1 d . . . . .
N3 N 0.61286(19) 0.12675(19) 0.90435(11) 0.0259(3) Uani 1 1 d . . . . .
N4 N 0.72730(19) 0.00163(19) 0.88566(11) 0.0258(3) Uani 1 1 d . . . . .
O1 O 1.06365(17) -0.05370(16) 0.73701(10) 0.0328(3) Uani 1 1 d . . . . .
O2 O 1.01574(18) -0.23377(16) 0.83348(11) 0.0360(3) Uani 1 1 d . . . . .
O3 O 0.42142(17) 0.81946(17) 0.89076(11) 0.0365(4) Uani 1 1 d . . . . .
O4 O 0.4970(3) -0.0898(4) 0.67753(18) 0.1070(11) Uani 1 1 d . . . . .
O5 O 0.73543(18) -0.14175(17) 0.72668(11) 0.0380(4) Uani 1 1 d . . . . .
O6 O 0.5274(3) 0.1040(3) 0.72392(17) 0.1006(10) Uani 1 1 d . . . . .
F1 F 0.5584(3) 0.1312(3) 0.53422(15) 0.1154(9) Uani 1 1 d . . . . .
F2 F 0.7395(3) -0.0867(3) 0.53917(12) 0.0942(7) Uani 1 1 d . . . . .
F3 F 0.7720(3) 0.0765(3) 0.58208(15) 0.0976(8) Uani 1 1 d . . . . .
S1 S 0.59687(7) -0.03039(7) 0.68974(4) 0.04164(14) Uani 1 1 d . . . . .
Cl1 Cl 0.96330(6) 0.26361(6) 0.92395(3) 0.03143(11) Uani 1 1 d . . . . .
Ru1 Ru 0.88904(2) 0.34004(2) 0.77909(2) 0.01981(5) Uani 1 1 d . . . . .
O7 O 0.8881(7) 0.5434(6) 1.0010(5) 0.051(2) Uani 0.301(6) 1 d G . P A -1
H7A H 0.976546 0.554122 1.009657 0.077 Uiso 0.301(6) 1 d G U P A -1
H7B H 0.930561 0.451229 0.979495 0.077 Uiso 0.301(6) 1 d G U P A -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N2 1.376(2) . ?
C1 C2 1.392(3) . ?
C1 Ru1 2.0570(19) . ?
C2 N4 1.374(2) . ?
C2 C4 1.483(3) . ?
C3 N4 1.469(3) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 O2 1.202(2) . ?
C4 O1 1.328(2) . ?
C5 O1 1.463(2) . ?
C5 C6 1.489(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 N1 1.344(2) . ?
C7 C8 1.378(3) . ?
C7 N2 1.410(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.95 . ?
C9 C10 1.385(3) . ?
C9 H9 0.95 . ?
C10 O3 1.354(2) . ?
C10 C11 1.397(3) . ?
C11 N1 1.336(2) . ?
C11 H11 0.95 . ?
C12 O3 1.426(2) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.410(3) . ?
C13 C18 1.424(3) . ?
C13 C19 1.500(3) . ?
C13 Ru1 2.2665(18) . ?
C14 C15 1.419(3) . ?
C14 Ru1 2.2449(18) . ?
C14 H14 0.95 . ?
C15 C16 1.415(3) . ?
C15 Ru1 2.1832(19) . ?
C15 H15 0.95 . ?
C16 C17 1.425(3) . ?
C16 C20 1.510(3) . ?
C16 Ru1 2.2189(19) . ?
C17 C18 1.410(3) . ?
C17 Ru1 2.1773(19) . ?
C17 H17 0.95 . ?
C18 Ru1 2.2093(18) . ?
C18 H18 0.95 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C22 1.520(3) . ?
C20 C21 1.526(3) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 F2 1.304(4) . ?
C23 F1 1.310(3) . ?
C23 F3 1.341(4) . ?
C23 S1 1.811(3) . ?
N1 Ru1 2.1024(15) . ?
N2 N3 1.336(2) . ?
N3 N4 1.310(2) . ?
O4 S1 1.424(2) . ?
O5 S1 1.4298(16) . ?
O6 S1 1.417(2) . ?
Cl1 Ru1 2.4091(5) . ?
O7 H7A 0.9584 . ?
O7 H7B 0.9584 . ?

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 C1 C2 100.86(16) . . ?
N2 C1 Ru1 112.33(13) . . ?
C2 C1 Ru1 145.30(14) . . ?
N4 C2 C1 107.42(17) . . ?
N4 C2 C4 120.43(17) . . ?
C1 C2 C4 132.15(17) . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 O1 125.34(19) . . ?
O2 C4 C2 124.35(19) . . ?
O1 C4 C2 110.31(17) . . ?
O1 C5 C6 109.90(19) . . ?
O1 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O1 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 123.96(18) . . ?
N1 C7 N2 110.91(15) . . ?
C8 C7 N2 125.13(17) . . ?
C7 C8 C9 118.24(18) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 118.41(17) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
O3 C10 C9 126.52(17) . . ?
O3 C10 C11 113.85(18) . . ?
C9 C10 C11 119.60(18) . . ?
N1 C11 C10 121.91(18) . . ?
N1 C11 H11 119 . . ?
C10 C11 H11 119 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.03(18) . . ?
C14 C13 C19 119.67(19) . . ?
C18 C13 C19 121.25(18) . . ?
C14 C13 Ru1 70.95(10) . . ?
C18 C13 Ru1 69.28(10) . . ?
C19 C13 Ru1 129.79(14) . . ?
C13 C14 C15 119.92(18) . . ?
C13 C14 Ru1 72.62(11) . . ?
C15 C14 Ru1 68.97(11) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
Ru1 C14 H14 131.1 . . ?
C16 C15 C14 122.35(18) . . ?
C16 C15 Ru1 72.62(11) . . ?
C14 C15 Ru1 73.69(11) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
Ru1 C15 H15 126.9 . . ?
C15 C16 C17 116.45(18) . . ?
C15 C16 C20 121.55(18) . . ?
C17 C16 C20 121.97(18) . . ?
C15 C16 Ru1 69.89(11) . . ?
C17 C16 Ru1 69.51(11) . . ?
C20 C16 Ru1 132.73(14) . . ?
C18 C17 C16 122.25(18) . . ?
C18 C17 Ru1 72.49(11) . . ?
C16 C17 Ru1 72.68(11) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
Ru1 C17 H17 128.3 . . ?
C17 C18 C13 119.89(18) . . ?
C17 C18 Ru1 70.02(11) . . ?
C13 C18 Ru1 73.65(10) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
Ru1 C18 H18 128.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 113.54(18) . . ?
C16 C20 C21 108.31(18) . . ?
C22 C20 C21 110.9(2) . . ?
C16 C20 H20 108 . . ?
C22 C20 H20 108 . . ?
C21 C20 H20 108 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F2 C23 F1 107.1(3) . . ?
F2 C23 F3 105.9(3) . . ?
F1 C23 F3 108.2(3) . . ?
F2 C23 S1 112.5(2) . . ?
F1 C23 S1 113.0(2) . . ?
F3 C23 S1 109.7(2) . . ?
C11 N1 C7 117.78(16) . . ?
C11 N1 Ru1 124.51(13) . . ?
C7 N1 Ru1 117.70(12) . . ?
N3 N2 C1 116.33(16) . . ?
N3 N2 C7 122.15(15) . . ?
C1 N2 C7 121.22(16) . . ?
N4 N3 N2 102.47(15) . . ?
N3 N4 C2 112.89(16) . . ?
N3 N4 C3 117.36(16) . . ?
C2 N4 C3 129.67(18) . . ?
C4 O1 C5 116.86(16) . . ?
C10 O3 C12 118.78(17) . . ?
O6 S1 O4 117.1(2) . . ?
O6 S1 O5 114.10(14) . . ?
O4 S1 O5 113.86(16) . . ?
O6 S1 C23 103.99(16) . . ?
O4 S1 C23 102.92(16) . . ?
O5 S1 C23 102.41(13) . . ?
C1 Ru1 N1 77.60(7) . . ?
C1 Ru1 C17 95.64(7) . . ?
N1 Ru1 C17 140.24(7) . . ?
C1 Ru1 C15 136.03(7) . . ?
N1 Ru1 C15 90.44(7) . . ?
C17 Ru1 C15 67.25(7) . . ?
C1 Ru1 C18 111.92(7) . . ?
N1 Ru1 C18 169.44(7) . . ?
C17 Ru1 C18 37.49(8) . . ?
C15 Ru1 C18 79.51(7) . . ?
C1 Ru1 C16 105.21(7) . . ?
N1 Ru1 C16 105.58(7) . . ?
C17 Ru1 C16 37.82(7) . . ?
C15 Ru1 C16 37.49(7) . . ?
C18 Ru1 C16 68.20(7) . . ?
C1 Ru1 C14 172.77(7) . . ?
N1 Ru1 C14 103.46(6) . . ?
C17 Ru1 C14 78.93(7) . . ?
C15 Ru1 C14 37.34(7) . . ?
C18 Ru1 C14 66.50(7) . . ?
C16 Ru1 C14 67.58(7) . . ?
C1 Ru1 C13 145.17(7) . . ?
N1 Ru1 C13 135.17(7) . . ?
C17 Ru1 C13 66.96(7) . . ?
C15 Ru1 C13 66.76(7) . . ?
C18 Ru1 C13 37.07(7) . . ?
C16 Ru1 C13 79.89(7) . . ?
C14 Ru1 C13 36.43(7) . . ?
C1 Ru1 Cl1 83.57(5) . . ?
N1 Ru1 Cl1 84.11(5) . . ?
C17 Ru1 Cl1 134.63(6) . . ?
C15 Ru1 Cl1 137.72(5) . . ?
C18 Ru1 Cl1 101.11(6) . . ?
C16 Ru1 Cl1 167.98(5) . . ?
C14 Ru1 Cl1 103.63(5) . . ?
C13 Ru1 Cl1 88.23(5) . . ?
H7A O7 H7B 104.5 . . ?

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
N2 C1 C2 N4 -1.7(2) . . . . ?
Ru1 C1 C2 N4 161.4(2) . . . . ?
N2 C1 C2 C4 177.6(2) . . . . ?
Ru1 C1 C2 C4 -19.4(4) . . . . ?
N4 C2 C4 O2 -15.9(3) . . . . ?
C1 C2 C4 O2 165.0(2) . . . . ?
N4 C2 C4 O1 164.29(17) . . . . ?
C1 C2 C4 O1 -14.9(3) . . . . ?
N1 C7 C8 C9 -1.7(3) . . . . ?
N2 C7 C8 C9 177.96(17) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 C9 C10 O3 -174.69(19) . . . . ?
C8 C9 C10 C11 3.2(3) . . . . ?
O3 C10 C11 N1 175.90(18) . . . . ?
C9 C10 C11 N1 -2.2(3) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C19 C13 C14 C15 -177.75(18) . . . . ?
Ru1 C13 C14 C15 -52.12(16) . . . . ?
C18 C13 C14 Ru1 51.70(16) . . . . ?
C19 C13 C14 Ru1 -125.63(18) . . . . ?
C13 C14 C15 C16 -2.6(3) . . . . ?
Ru1 C14 C15 C16 -56.38(17) . . . . ?
C13 C14 C15 Ru1 53.80(16) . . . . ?
C14 C15 C16 C17 3.6(3) . . . . ?
Ru1 C15 C16 C17 -53.23(15) . . . . ?
C14 C15 C16 C20 -174.59(18) . . . . ?
Ru1 C15 C16 C20 128.54(18) . . . . ?
C14 C15 C16 Ru1 56.87(17) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C20 C16 C17 C18 176.35(18) . . . . ?
Ru1 C16 C17 C18 -55.28(17) . . . . ?
C15 C16 C17 Ru1 53.42(15) . . . . ?
C20 C16 C17 Ru1 -128.36(18) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
Ru1 C17 C18 C13 -56.33(16) . . . . ?
C16 C17 C18 Ru1 55.37(17) . . . . ?
C14 C13 C18 C17 2.1(3) . . . . ?
C19 C13 C18 C17 179.41(18) . . . . ?
Ru1 C13 C18 C17 54.60(16) . . . . ?
C14 C13 C18 Ru1 -52.48(16) . . . . ?
C19 C13 C18 Ru1 124.81(18) . . . . ?
C15 C16 C20 C22 -50.2(3) . . . . ?
C17 C16 C20 C22 131.7(2) . . . . ?
Ru1 C16 C20 C22 40.9(3) . . . . ?
C15 C16 C20 C21 73.5(3) . . . . ?
C17 C16 C20 C21 -104.6(2) . . . . ?
Ru1 C16 C20 C21 164.57(17) . . . . ?
C10 C11 N1 C7 -0.7(3) . . . . ?
C10 C11 N1 Ru1 -179.41(14) . . . . ?
C8 C7 N1 C11 2.8(3) . . . . ?
N2 C7 N1 C11 -176.99(16) . . . . ?
C8 C7 N1 Ru1 -178.46(15) . . . . ?
N2 C7 N1 Ru1 1.8(2) . . . . ?
C2 C1 N2 N3 1.3(2) . . . . ?
Ru1 C1 N2 N3 -168.32(13) . . . . ?
C2 C1 N2 C7 175.26(16) . . . . ?
Ru1 C1 N2 C7 5.6(2) . . . . ?
N1 C7 N2 N3 168.63(17) . . . . ?
C8 C7 N2 N3 -11.1(3) . . . . ?
N1 C7 N2 C1 -4.9(2) . . . . ?
C8 C7 N2 C1 175.32(18) . . . . ?
C1 N2 N3 N4 -0.4(2) . . . . ?
C7 N2 N3 N4 -174.26(16) . . . . ?
N2 N3 N4 C2 -0.8(2) . . . . ?
N2 N3 N4 C3 176.26(17) . . . . ?
C1 C2 N4 N3 1.7(2) . . . . ?
C4 C2 N4 N3 -177.70(17) . . . . ?
C1 C2 N4 C3 -174.94(19) . . . . ?
C4 C2 N4 C3 5.7(3) . . . . ?
O2 C4 O1 C5 4.5(3) . . . . ?
C2 C4 O1 C5 -175.63(17) . . . . ?
C6 C5 O1 C4 89.2(2) . . . . ?
C9 C10 O3 C12 -18.8(3) . . . . ?
C11 C10 O3 C12 163.24(18) . . . . ?
F2 C23 S1 O6 178.6(3) . . . . ?
F1 C23 S1 O6 -59.8(3) . . . . ?
F3 C23 S1 O6 61.0(3) . . . . ?
F2 C23 S1 O4 -58.8(3) . . . . ?
F1 C23 S1 O4 62.8(3) . . . . ?
F3 C23 S1 O4 -176.4(3) . . . . ?
F2 C23 S1 O5 59.6(3) . . . . ?
F1 C23 S1 O5 -178.9(2) . . . . ?
F3 C23 S1 O5 -58.0(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_complex4c_18ma096c2_pk53
_database_code_depnum_ccdc_archive 'CCDC 1958592'
loop_
_audit_author_name
_audit_author_address
'Jurg Hauser'
;University of Bern
Switzerland
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H28 Cl N4 O3 Ru, C F3 O3 S'
_chemical_formula_sum            'C23 H28 Cl F3 N4 O6 Ru S'
_chemical_formula_weight         682.07
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.45753(10)
_cell_length_b                   28.13655(18)
_cell_length_c                   7.85029(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.1456(7)
_cell_angle_gamma                90
_cell_volume                     2730.25(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31230
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.7620
_cell_measurement_theta_min      1.7870
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0177
0 1 0 0.0177
-1 0 0 0.1312
1 0 0 0.1312
0 0 1 0.0869
0 0 -1 0.0869
7 0 -11 0.1078

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            58568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.123
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 122.00   1.00   20.00    --   27.42 178.00 150.00   87
  2  ω     35.00 122.00   1.00   20.00    --   27.42 178.00-150.00   87
  3  ω    -28.00 109.00   1.00   20.00    --   27.42  38.00 -90.00  137
  4  ω    -57.00  71.00   1.00   20.00    --   27.42 -77.00-120.00  128
  5  ω    -64.00 118.00   1.00   20.00    --   27.42   0.00   0.00  182
  6  ω     35.00 122.00   1.00   20.00    --   27.42 178.00 -90.00   87
  7  ω    -20.00  32.00   1.00   20.00    --  -23.50 -99.00  60.00   52
  8  ω    -20.00  32.00   1.00   20.00    --  -23.50 -99.00 -90.00   52
  9  ω    -49.00  65.00   1.00   20.00    --   27.42 -57.00 -30.00  114
 10  ω    -16.00 112.00   1.00   20.00    --   27.42  77.00 -30.00  128
 11  ω    -28.00 109.00   1.00   20.00    --   27.42  38.00 120.00  137
 12  ω    -16.00  78.00   1.00   20.00    --   27.42  77.00  60.00   94
 13  ω    -16.00 112.00   1.00   20.00    --   27.42  77.00-180.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0003661500
_diffrn_orient_matrix_UB_12      0.0252084081
_diffrn_orient_matrix_UB_13      0.0016700622
_diffrn_orient_matrix_UB_21      -0.0573613880
_diffrn_orient_matrix_UB_22      0.0001475747
_diffrn_orient_matrix_UB_23      -0.0092461904
_diffrn_orient_matrix_UB_31      0.0012992046
_diffrn_orient_matrix_UB_32      -0.0004542139
_diffrn_orient_matrix_UB_33      0.0905676444
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                11581
_reflns_number_total             12395
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         12395
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.037
_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)+(0.0402P)²+1.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(3)
 0.38(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
O6A \\sim O6 \\sim C32 \\sim O5 \\sim O5A \\sim C33A \\sim C33 \\sim C34A \\sim
C34: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 O6A, O6, C32, O5, O5A, C33A, C33, C34A, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O6A)=Sof(O5A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=1-FVAR(1)
 Sof(O6)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(O5)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C42(H42)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C33(H33A,H33B), C33A(H33C,H33D)
6.c Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
6.d Aromatic/amide H refined with riding coordinates:
 C37(H37), C30(H30), C14(H14), C29(H29), C5(H5), C15(H15), C36(H36), C27(H27),
 C39(H39), C40(H40), C17(H17), C8(H8), C7(H7), C18(H18)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C43(H43A,H43B,H43C), C9(H9A,H9B,H9C), C41(H41A,H41B,H41C),
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C19(H19A,H19B,H19C), C31(H31A,H31B,
 H31C), C25(H25A,H25B,H25C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_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
Ru2 Ru 0.83505(3) 0.35673(2) 0.58987(4) 0.02293(10) Uani 1 1 d . . . . .
Ru1 Ru 0.84825(3) 0.15036(2) 0.07498(5) 0.02376(10) Uani 1 1 d . . . . .
Cl1 Cl 0.89702(12) 0.16456(5) -0.20719(17) 0.0336(3) Uani 1 1 d . . . . .
Cl2 Cl 0.88322(11) 0.34238(5) 0.30751(17) 0.0317(3) Uani 1 1 d . . . . .
S1 S 0.68431(13) 0.61061(7) 0.7909(2) 0.0447(4) Uani 1 1 d . . . . .
S2 S 0.30301(14) 0.39778(8) 0.7282(2) 0.0504(5) Uani 1 1 d . . . . .
F3 F 0.7072(5) 0.5276(2) 0.9365(8) 0.0818(16) Uani 1 1 d . . . . .
N3 N 0.7184(4) 0.07477(16) -0.0873(6) 0.0265(10) Uani 1 1 d . . . . .
C37 C 0.8690(4) 0.3614(2) 0.8684(6) 0.0280(11) Uani 1 1 d . . . . .
H37 H 0.875110 0.389372 0.936533 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9822(4) 0.4455(2) 0.5771(7) 0.0301(12) Uani 1 1 d . . . . .
H30 H 1.038103 0.426183 0.634332 0.036 Uiso 1 1 calc R . . . .
O4 O 0.9570(3) 0.56422(16) 0.4087(6) 0.0381(10) Uani 1 1 d . . . . .
N5 N 0.5454(3) 0.41976(17) 0.3381(6) 0.0275(10) Uani 1 1 d . . . . .
N4 N 0.8934(4) 0.07976(16) 0.0289(5) 0.0248(9) Uani 1 1 d . . . . .
F2 F 0.6328(5) 0.5262(2) 0.6685(7) 0.0918(19) Uani 1 1 d . . . . .
N7 N 0.7059(3) 0.43226(16) 0.4279(6) 0.0228(9) Uani 1 1 d . . . . .
N1 N 0.5588(3) 0.08872(16) -0.1808(6) 0.0274(10) Uani 1 1 d . . . . .
C14 C 0.8674(5) 0.2257(2) 0.1429(8) 0.0353(14) Uani 1 1 d . . . . .
H14 H 0.861415 0.251715 0.064984 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4498(5) 0.0776(2) -0.2654(9) 0.0382(14) Uani 1 1 d . . . . .
H3A H 0.439959 0.091682 -0.380457 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.395781 0.090621 -0.197594 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.441050 0.043037 -0.274620 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.6941(4) 0.38575(19) 0.4735(7) 0.0242(11) Uani 1 1 d . . . . .
C24 C 0.5861(4) 0.3778(2) 0.4126(7) 0.0271(12) Uani 1 1 d . . . . .
C43 C 0.6237(5) 0.3261(2) 1.0170(8) 0.0377(14) Uani 1 1 d . . . . .
H43A H 0.612452 0.294108 0.968736 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.555421 0.338248 1.049487 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.677985 0.324877 1.118599 0.057 Uiso 1 1 calc GR . . . .
O1 O 0.9663(3) -0.05762(15) -0.1049(6) 0.0361(10) Uani 1 1 d . . . . .
C29 C 1.0065(4) 0.4909(2) 0.5314(8) 0.0314(12) Uani 1 1 d . . . . .
H29 H 1.078285 0.502500 0.557243 0.038 Uiso 1 1 calc R . . . .
N2 N 0.6294(3) 0.05431(16) -0.1682(6) 0.0275(10) Uani 1 1 d . . . . .
C38 C 0.7666(4) 0.3398(2) 0.8266(6) 0.0248(11) Uani 1 1 d . . . . .
C20 C 0.6741(5) 0.1497(3) 0.3654(8) 0.0394(13) Uani 1 1 d . . . . .
H20 H 0.619201 0.150194 0.261108 0.047 Uiso 1 1 calc R . . . .
F1 F 0.5440(4) 0.5477(2) 0.8688(7) 0.0866(19) Uani 1 1 d . . . . .
C16 C 0.7798(5) 0.1677(2) 0.3117(7) 0.0313(13) Uani 1 1 d . . . . .
C5 C 0.8331(4) 0.00507(19) -0.1039(7) 0.0273(11) Uani 1 1 d . . . . .
H5 H 0.775369 -0.013100 -0.161707 0.033 Uiso 1 1 calc R . . . .
C26 C 0.8068(4) 0.45582(19) 0.4607(6) 0.0239(11) Uani 1 1 d . . . . .
O8 O 0.6880(6) 0.6296(2) 0.9592(8) 0.0812(19) Uani 1 1 d . . . . .
C15 C 0.7758(5) 0.2094(2) 0.2059(7) 0.0338(13) Uani 1 1 d . . . . .
H15 H 0.709350 0.225922 0.179114 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8180(4) 0.05125(19) -0.0539(6) 0.0247(11) Uani 1 1 d . . . . .
O5 O 0.4428(19) 0.3306(7) 0.284(3) 0.034(3) Uani 0.538(16) 1 d . U P A 1
O6 O 0.538(2) 0.3019(10) 0.515(3) 0.041(3) Uani 0.538(16) 1 d . U P A 1
C28 C 0.9271(4) 0.5198(2) 0.4480(7) 0.0293(12) Uani 1 1 d . . . . .
C6 C 0.9369(5) -0.0139(2) -0.0659(7) 0.0294(12) Uani 1 1 d . . . . .
C36 C 0.9632(5) 0.3417(2) 0.8096(7) 0.0336(13) Uani 1 1 d . . . . .
H36 H 1.031556 0.356102 0.843206 0.040 Uiso 1 1 calc R . . . .
N6 N 0.6178(4) 0.45381(18) 0.3481(6) 0.0288(10) Uani 1 1 d . . . . .
C9 C 0.8845(5) -0.0883(2) -0.1920(9) 0.0426(15) Uani 1 1 d . . . . .
H9A H 0.850073 -0.072442 -0.295876 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.829895 -0.095242 -0.115820 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.917972 -0.118001 -0.223619 0.064 Uiso 1 1 calc GR . . . .
F4 F 0.4440(4) 0.4600(2) 0.6495(7) 0.0858(19) Uani 1 1 d . . . . .
C32 C 0.5212(5) 0.3336(2) 0.4108(8) 0.0374(13) Uani 1 1 d . U . . .
C13 C 0.9712(5) 0.2047(2) 0.1911(8) 0.0354(14) Uani 1 1 d . . . . .
C41 C 1.0538(6) 0.2821(3) 0.6314(10) 0.0520(18) Uani 1 1 d . . . . .
H41A H 1.033158 0.272886 0.511408 0.078 Uiso 1 1 calc GR . . . .
H41B H 1.081060 0.254183 0.697994 0.078 Uiso 1 1 calc GR . . . .
H41C H 1.110413 0.306416 0.637649 0.078 Uiso 1 1 calc GR . . . .
N8 N 0.8817(4) 0.42721(17) 0.5436(5) 0.0250(10) Uani 1 1 d . . . . .
O12 O 0.3855(5) 0.3770(3) 0.8468(11) 0.107(3) Uani 1 1 d . . . . .
C27 C 0.8220(4) 0.5018(2) 0.4086(7) 0.0283(12) Uani 1 1 d . . . . .
H27 H 0.764975 0.520154 0.349714 0.034 Uiso 1 1 calc R . . . .
C39 C 0.7615(5) 0.29849(19) 0.7203(7) 0.0285(12) Uani 1 1 d . . . . .
H39 H 0.694250 0.282641 0.692128 0.034 Uiso 1 1 calc R . . . .
F5 F 0.3564(6) 0.4814(2) 0.8514(8) 0.109(2) Uani 1 1 d . . . . .
C22 C 0.6802(6) 0.0992(3) 0.4324(9) 0.0519(19) Uani 1 1 d . . . . .
H22A H 0.708592 0.078397 0.348475 0.078 Uiso 1 1 calc GR . . . .
H22B H 0.607656 0.088491 0.450985 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.728126 0.098000 0.541209 0.078 Uiso 1 1 calc GR . . . .
C35 C 0.9572(5) 0.3015(2) 0.7035(8) 0.0360(14) Uani 1 1 d . . . . .
C2 C 0.5999(4) 0.1306(2) -0.1077(7) 0.0293(12) Uani 1 1 d . . . . .
C44 C 0.6738(6) 0.4102(3) 0.9484(10) 0.0482(17) Uani 1 1 d . . . . .
H44A H 0.602941 0.421939 0.971344 0.072 Uiso 1 1 calc GR . . . .
H44B H 0.700938 0.430208 0.860805 0.072 Uiso 1 1 calc GR . . . .
H44C H 0.724557 0.411444 1.054283 0.072 Uiso 1 1 calc GR . . . .
O9 O 0.7867(4) 0.6045(3) 0.7241(8) 0.0713(18) Uani 1 1 d . . . . .
C40 C 0.8541(5) 0.2809(2) 0.6569(8) 0.0346(14) Uani 1 1 d . . . . .
H40 H 0.847544 0.254567 0.580687 0.042 Uiso 1 1 calc R . . . .
O10 O 0.2031(4) 0.4031(3) 0.7967(8) 0.0770(19) Uani 1 1 d . . . . .
F6 F 0.2820(6) 0.4803(3) 0.5905(11) 0.121(3) Uani 1 1 d . . . . .
C17 C 0.8806(4) 0.1454(2) 0.3528(6) 0.0299(12) Uani 1 1 d . . . . .
H17 H 0.885304 0.116884 0.418260 0.036 Uiso 1 1 calc R . . . .
O7 O 0.6000(4) 0.6294(3) 0.6702(9) 0.080(2) Uani 1 1 d . . . . .
C42 C 0.6630(4) 0.3587(3) 0.8839(7) 0.0312(11) Uani 1 1 d . . . . .
H42 H 0.606697 0.358498 0.781321 0.037 Uiso 1 1 calc R . . . .
C8 C 0.9936(4) 0.0608(2) 0.0629(7) 0.0303(12) Uani 1 1 d . . . . .
H8 H 1.050000 0.079971 0.119288 0.036 Uiso 1 1 calc R . . . .
C45 C 0.6410(6) 0.5496(3) 0.8134(10) 0.0526(19) Uani 1 1 d . . . . .
C19 C 1.0704(6) 0.2233(3) 0.1210(12) 0.067(2) Uani 1 1 d . . . . .
H19A H 1.131675 0.202089 0.155726 0.100 Uiso 1 1 calc GR . . . .
H19B H 1.087261 0.255239 0.166389 0.100 Uiso 1 1 calc GR . . . .
H19C H 1.056843 0.224594 -0.004538 0.100 Uiso 1 1 calc GR . . . .
C7 C 1.0174(5) 0.0150(2) 0.0193(8) 0.0330(13) Uani 1 1 d . . . . .
H7 H 1.088669 0.002998 0.047263 0.040 Uiso 1 1 calc R . . . .
O11 O 0.2941(9) 0.3798(4) 0.5594(9) 0.140(4) Uani 1 1 d . . . . .
C18 C 0.9765(4) 0.1652(2) 0.2967(7) 0.0317(13) Uani 1 1 d . . . . .
H18 H 1.044687 0.151002 0.332819 0.038 Uiso 1 1 calc R . . . .
C1 C 0.7082(4) 0.1222(2) -0.0440(7) 0.0261(11) Uani 1 1 d . . . . .
C31 C 0.8765(5) 0.5950(2) 0.3214(9) 0.0402(15) Uani 1 1 d . . . . .
H31A H 0.846828 0.580573 0.211959 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.909351 0.625722 0.299670 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.818202 0.599820 0.392767 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.3478(6) 0.4567(4) 0.7078(10) 0.065(2) Uani 1 1 d . . . . .
C25 C 0.4361(4) 0.4313(2) 0.2524(8) 0.0363(14) Uani 1 1 d . . . . .
H25A H 0.423481 0.414605 0.142225 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.430478 0.465687 0.232579 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.381905 0.421402 0.325534 0.054 Uiso 1 1 calc GR . . . .
O2 O 0.4519(3) 0.17421(16) -0.2302(6) 0.0370(10) Uani 1 1 d . . . . .
O3 O 0.5655(5) 0.2093(2) -0.0296(10) 0.100(3) Uani 1 1 d . . . . .
C10 C 0.5378(5) 0.1755(2) -0.1159(9) 0.0399(14) Uani 1 1 d . . . . .
C12 C 0.2926(6) 0.2075(3) -0.3819(13) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.316004 0.190625 -0.480097 0.104 Uiso 1 1 calc GR . . . .
H12B H 0.256912 0.237274 -0.421436 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.241846 0.187600 -0.327985 0.104 Uiso 1 1 calc GR . . . .
C11 C 0.3887(6) 0.2183(3) -0.2546(11) 0.0528(18) Uani 1 1 d . . . . .
H11A H 0.432600 0.243857 -0.298042 0.063 Uiso 1 1 calc R . . . .
H11B H 0.365416 0.228760 -0.144478 0.063 Uiso 1 1 calc R . . . .
C21 C 0.6355(6) 0.1845(3) 0.4954(9) 0.0518(19) Uani 1 1 d . . . . .
H21A H 0.685972 0.183838 0.601568 0.078 Uiso 1 1 calc GR . . . .
H21B H 0.563287 0.175114 0.520228 0.078 Uiso 1 1 calc GR . . . .
H21C H 0.632557 0.216651 0.447311 0.078 Uiso 1 1 calc GR . . . .
C33 C 0.3774(13) 0.2887(6) 0.251(2) 0.048(4) Uani 0.538(16) 1 d . U P A 1
H33A H 0.341090 0.281069 0.353166 0.057 Uiso 0.538(16) 1 calc R . P A 1
H33B H 0.423547 0.261359 0.228184 0.057 Uiso 0.538(16) 1 calc R . P A 1
C34 C 0.2972(11) 0.2972(5) 0.104(2) 0.054(4) Uani 0.538(16) 1 d . U P A 1
H34A H 0.252220 0.268805 0.081032 0.081 Uiso 0.538(16) 1 calc R . P A 1
H34B H 0.251479 0.324130 0.128175 0.081 Uiso 0.538(16) 1 calc R . P A 1
H34C H 0.333695 0.304477 0.003558 0.081 Uiso 0.538(16) 1 calc R . P A 1
O6A O 0.556(3) 0.3000(13) 0.482(5) 0.075(9) Uani 0.462(16) 1 d . U P A 2
O5A O 0.429(2) 0.3406(8) 0.310(3) 0.037(4) Uani 0.462(16) 1 d . U P A 2
C33A C 0.3505(16) 0.3025(6) 0.311(3) 0.053(4) Uani 0.462(16) 1 d . U P A 2
H33C H 0.276368 0.314621 0.277075 0.063 Uiso 0.462(16) 1 calc R . P A 2
H33D H 0.354063 0.288456 0.427414 0.063 Uiso 0.462(16) 1 calc R . P A 2
C34A C 0.3789(19) 0.2670(8) 0.188(3) 0.089(7) Uani 0.462(16) 1 d . U P A 2
H34D H 0.327967 0.240385 0.184313 0.134 Uiso 0.462(16) 1 calc R . P A 2
H34E H 0.375165 0.281490 0.073920 0.134 Uiso 0.462(16) 1 calc R . P A 2
H34F H 0.452462 0.255458 0.223489 0.134 Uiso 0.462(16) 1 calc R . P 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
Ru2 Cl2 2.4016(12) . ?
Ru2 C37 2.179(5) . ?
Ru2 C23 2.046(6) . ?
Ru2 C38 2.192(5) . ?
Ru2 C36 2.241(6) . ?
Ru2 N8 2.111(5) . ?
Ru2 C39 2.193(5) . ?
Ru2 C35 2.277(6) . ?
Ru2 C40 2.202(6) . ?
Ru1 Cl1 2.4022(13) . ?
Ru1 N4 2.108(4) . ?
Ru1 C14 2.192(6) . ?
Ru1 C16 2.194(5) . ?
Ru1 C15 2.205(5) . ?
Ru1 C13 2.274(6) . ?
Ru1 C17 2.173(5) . ?
Ru1 C18 2.251(5) . ?
Ru1 C1 2.034(6) . ?
S1 O8 1.421(6) . ?
S1 O9 1.449(5) . ?
S1 O7 1.426(6) . ?
S1 C45 1.815(8) . ?
S2 O12 1.423(7) . ?
S2 O10 1.424(5) . ?
S2 O11 1.409(7) . ?
S2 C46 1.764(11) . ?
F3 C45 1.342(10) . ?
N3 N2 1.337(7) . ?
N3 C4 1.402(7) . ?
N3 C1 1.388(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.415(7) . ?
C37 C36 1.425(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.371(8) . ?
C30 N8 1.348(7) . ?
O4 C28 1.350(7) . ?
O4 C31 1.434(8) . ?
N5 C24 1.385(7) . ?
N5 N6 1.311(6) . ?
N5 C25 1.478(7) . ?
N4 C4 1.340(7) . ?
N4 C8 1.353(7) . ?
F2 C45 1.306(9) . ?
N7 C23 1.369(7) . ?
N7 C26 1.417(7) . ?
N7 N6 1.339(6) . ?
N1 C3 1.469(7) . ?
N1 N2 1.304(6) . ?
N1 C2 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(8) . ?
C14 C13 1.429(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C23 C24 1.389(8) . ?
C24 C32 1.482(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.517(8) . ?
O1 C6 1.331(7) . ?
O1 C9 1.441(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(8) . ?
C38 C39 1.427(8) . ?
C38 C42 1.516(7) . ?
C20 H20 1.0000 . ?
C20 C16 1.519(8) . ?
C20 C22 1.514(11) . ?
C20 C21 1.533(9) . ?
F1 C45 1.336(8) . ?
C16 C15 1.434(9) . ?
C16 C17 1.405(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(7) . ?
C5 C6 1.397(8) . ?
C26 N8 1.338(7) . ?
C26 C27 1.378(8) . ?
C15 H15 0.9500 . ?
O5 C32 1.31(2) . ?
O5 C33 1.44(3) . ?
O6 C32 1.21(2) . ?
C28 C27 1.402(8) . ?
C6 C7 1.395(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.400(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F4 C46 1.338(9) . ?
C32 O6A 1.15(3) . ?
C32 O5A 1.33(3) . ?
C13 C19 1.507(8) . ?
C13 C18 1.383(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C35 1.496(8) . ?
C27 H27 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.403(8) . ?
F5 C46 1.316(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 C40 1.415(9) . ?
C2 C1 1.399(8) . ?
C2 C10 1.480(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C42 1.535(10) . ?
C40 H40 0.9500 . ?
F6 C46 1.331(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.437(8) . ?
C42 H42 1.0000 . ?
C8 H8 0.9500 . ?
C8 C7 1.375(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 H7 0.9500 . ?
C18 H18 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O2 C10 1.308(7) . ?
O2 C11 1.469(8) . ?
O3 C10 1.192(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.492(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.45(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O5A C33A 1.45(3) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.46(3) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?

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
C37 Ru2 Cl2 153.73(14) . . ?
C37 Ru2 C38 37.8(2) . . ?
C37 Ru2 C36 37.60(19) . . ?
C37 Ru2 C39 67.4(2) . . ?
C37 Ru2 C35 67.1(2) . . ?
C37 Ru2 C40 79.4(2) . . ?
C23 Ru2 Cl2 87.38(14) . . ?
C23 Ru2 C37 118.22(19) . . ?
C23 Ru2 C38 93.6(2) . . ?
C23 Ru2 C36 155.4(2) . . ?
C23 Ru2 N8 77.75(19) . . ?
C23 Ru2 C39 97.0(2) . . ?
C23 Ru2 C35 160.3(2) . . ?
C23 Ru2 C40 123.7(2) . . ?
C38 Ru2 Cl2 156.10(15) . . ?
C38 Ru2 C36 67.74(19) . . ?
C38 Ru2 C39 38.0(2) . . ?
C38 Ru2 C35 80.3(2) . . ?
C38 Ru2 C40 68.2(2) . . ?
C36 Ru2 Cl2 116.29(14) . . ?
C36 Ru2 C35 36.1(2) . . ?
N8 Ru2 Cl2 83.87(12) . . ?
N8 Ru2 C37 95.3(2) . . ?
N8 Ru2 C38 119.69(18) . . ?
N8 Ru2 C36 97.2(2) . . ?
N8 Ru2 C39 157.32(18) . . ?
N8 Ru2 C35 121.5(2) . . ?
N8 Ru2 C40 158.0(2) . . ?
C39 Ru2 Cl2 118.19(15) . . ?
C39 Ru2 C36 78.4(2) . . ?
C39 Ru2 C35 66.7(2) . . ?
C39 Ru2 C40 37.2(2) . . ?
C35 Ru2 Cl2 90.88(14) . . ?
C40 Ru2 Cl2 91.47(15) . . ?
C40 Ru2 C36 65.6(2) . . ?
C40 Ru2 C35 36.8(2) . . ?
N4 Ru1 Cl1 83.97(12) . . ?
N4 Ru1 C14 158.4(2) . . ?
N4 Ru1 C16 119.7(2) . . ?
N4 Ru1 C15 157.43(19) . . ?
N4 Ru1 C13 121.5(2) . . ?
N4 Ru1 C17 95.2(2) . . ?
N4 Ru1 C18 97.4(2) . . ?
C14 Ru1 Cl1 91.77(15) . . ?
C14 Ru1 C16 67.7(2) . . ?
C14 Ru1 C15 36.5(2) . . ?
C14 Ru1 C13 37.3(2) . . ?
C14 Ru1 C18 65.6(2) . . ?
C16 Ru1 Cl1 156.01(17) . . ?
C16 Ru1 C15 38.1(2) . . ?
C16 Ru1 C13 79.9(2) . . ?
C16 Ru1 C18 67.5(2) . . ?
C15 Ru1 Cl1 118.02(16) . . ?
C15 Ru1 C13 66.5(2) . . ?
C15 Ru1 C18 78.0(2) . . ?
C13 Ru1 Cl1 91.30(14) . . ?
C17 Ru1 Cl1 154.15(14) . . ?
C17 Ru1 C14 79.5(2) . . ?
C17 Ru1 C16 37.5(2) . . ?
C17 Ru1 C15 67.4(2) . . ?
C17 Ru1 C13 67.0(2) . . ?
C17 Ru1 C18 37.9(2) . . ?
C18 Ru1 Cl1 116.46(15) . . ?
C18 Ru1 C13 35.6(2) . . ?
C1 Ru1 Cl1 86.67(15) . . ?
C1 Ru1 N4 77.7(2) . . ?
C1 Ru1 C14 123.3(2) . . ?
C1 Ru1 C16 94.3(2) . . ?
C1 Ru1 C15 97.5(2) . . ?
C1 Ru1 C13 160.5(2) . . ?
C1 Ru1 C17 118.5(2) . . ?
C1 Ru1 C18 156.0(2) . . ?
O8 S1 O9 116.9(4) . . ?
O8 S1 O7 114.5(4) . . ?
O8 S1 C45 104.0(4) . . ?
O9 S1 C45 102.1(4) . . ?
O7 S1 O9 114.3(4) . . ?
O7 S1 C45 102.2(4) . . ?
O12 S2 O10 112.9(4) . . ?
O12 S2 C46 103.6(5) . . ?
O10 S2 C46 103.7(4) . . ?
O11 S2 O12 115.7(7) . . ?
O11 S2 O10 114.9(5) . . ?
O11 S2 C46 103.9(5) . . ?
N2 N3 C4 123.2(4) . . ?
N2 N3 C1 115.8(5) . . ?
C1 N3 C4 120.9(5) . . ?
Ru2 C37 H37 127.3 . . ?
C38 C37 Ru2 71.6(3) . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C36 120.9(6) . . ?
C36 C37 Ru2 73.6(3) . . ?
C36 C37 H37 119.6 . . ?
C29 C30 H30 118.9 . . ?
N8 C30 H30 118.9 . . ?
N8 C30 C29 122.2(5) . . ?
C28 O4 C31 118.2(5) . . ?
C24 N5 C25 130.4(5) . . ?
N6 N5 C24 112.6(4) . . ?
N6 N5 C25 117.0(5) . . ?
C4 N4 Ru1 117.5(3) . . ?
C4 N4 C8 115.7(5) . . ?
C8 N4 Ru1 126.6(4) . . ?
C23 N7 C26 121.4(5) . . ?
N6 N7 C23 116.5(5) . . ?
N6 N7 C26 122.0(5) . . ?
N2 N1 C3 116.9(5) . . ?
N2 N1 C2 112.9(4) . . ?
C2 N1 C3 130.1(5) . . ?
Ru1 C14 H14 126.2 . . ?
C15 C14 Ru1 72.2(4) . . ?
C15 C14 H14 119.0 . . ?
C15 C14 C13 122.0(6) . . ?
C13 C14 Ru1 74.5(4) . . ?
C13 C14 H14 119.0 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N7 C23 Ru2 112.6(4) . . ?
N7 C23 C24 101.2(5) . . ?
C24 C23 Ru2 146.2(4) . . ?
N5 C24 C23 107.2(5) . . ?
N5 C24 C32 122.8(5) . . ?
C23 C24 C32 129.9(5) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C6 O1 C9 117.7(5) . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
N1 N2 N3 103.2(4) . . ?
C37 C38 Ru2 70.6(3) . . ?
C37 C38 C39 117.3(5) . . ?
C37 C38 C42 123.8(5) . . ?
C39 C38 Ru2 71.1(3) . . ?
C39 C38 C42 118.9(5) . . ?
C42 C38 Ru2 127.6(4) . . ?
C16 C20 H20 107.3 . . ?
C16 C20 C21 109.1(6) . . ?
C22 C20 H20 107.3 . . ?
C22 C20 C16 113.7(6) . . ?
C22 C20 C21 112.0(5) . . ?
C21 C20 H20 107.3 . . ?
C20 C16 Ru1 127.1(4) . . ?
C15 C16 Ru1 71.4(3) . . ?
C15 C16 C20 117.7(5) . . ?
C17 C16 Ru1 70.4(3) . . ?
C17 C16 C20 124.6(6) . . ?
C17 C16 C15 117.7(5) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.0(5) . . ?
C6 C5 H5 121.5 . . ?
N8 C26 N7 110.9(5) . . ?
N8 C26 C27 126.6(5) . . ?
C27 C26 N7 122.5(5) . . ?
Ru1 C15 H15 131.4 . . ?
C14 C15 Ru1 71.2(3) . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 Ru1 70.5(3) . . ?
C16 C15 H15 119.7 . . ?
N4 C4 N3 111.0(5) . . ?
N4 C4 C5 126.3(5) . . ?
C5 C4 N3 122.7(5) . . ?
C32 O5 C33 122.6(19) . . ?
O4 C28 C29 116.9(5) . . ?
O4 C28 C27 124.1(5) . . ?
C29 C28 C27 119.1(5) . . ?
O1 C6 C5 125.3(5) . . ?
O1 C6 C7 116.6(5) . . ?
C7 C6 C5 118.2(5) . . ?
Ru2 C36 H36 131.4 . . ?
C37 C36 Ru2 68.8(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 Ru2 73.4(3) . . ?
C35 C36 C37 121.4(6) . . ?
C35 C36 H36 119.3 . . ?
N5 N6 N7 102.4(4) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C32 C24 114.5(12) . . ?
O6 C32 C24 124.1(18) . . ?
O6 C32 O5 121(2) . . ?
O6A C32 C24 121(2) . . ?
O6A C32 O5A 131(2) . . ?
O5A C32 C24 108.1(12) . . ?
C14 C13 Ru1 68.3(3) . . ?
C14 C13 C19 121.1(6) . . ?
C19 C13 Ru1 129.0(5) . . ?
C18 C13 Ru1 71.3(3) . . ?
C18 C13 C14 117.7(5) . . ?
C18 C13 C19 121.1(6) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
C30 N8 Ru2 126.4(4) . . ?
C26 N8 Ru2 117.3(4) . . ?
C26 N8 C30 116.1(5) . . ?
C26 C27 C28 115.6(5) . . ?
C26 C27 H27 122.2 . . ?
C28 C27 H27 122.2 . . ?
Ru2 C39 H39 130.5 . . ?
C38 C39 Ru2 71.0(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 Ru2 71.7(3) . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39 119.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C35 Ru2 70.5(3) . . ?
C36 C35 C41 122.3(6) . . ?
C36 C35 C40 117.7(5) . . ?
C41 C35 Ru2 129.1(4) . . ?
C40 C35 Ru2 68.7(3) . . ?
C40 C35 C41 119.9(6) . . ?
N1 C2 C1 107.3(5) . . ?
N1 C2 C10 123.0(5) . . ?
C1 C2 C10 129.4(5) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
Ru2 C40 H40 127.4 . . ?
C39 C40 Ru2 71.0(3) . . ?
C39 C40 C35 121.6(6) . . ?
C39 C40 H40 119.2 . . ?
C35 C40 Ru2 74.5(4) . . ?
C35 C40 H40 119.2 . . ?
Ru1 C17 H17 126.1 . . ?
C16 C17 Ru1 72.1(3) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(6) . . ?
C18 C17 Ru1 74.0(3) . . ?
C18 C17 H17 119.7 . . ?
C43 C42 C44 111.5(5) . . ?
C43 C42 H42 107.2 . . ?
C38 C42 C43 110.5(5) . . ?
C38 C42 C44 112.8(5) . . ?
C38 C42 H42 107.2 . . ?
C44 C42 H42 107.2 . . ?
N4 C8 H8 118.6 . . ?
N4 C8 C7 122.8(5) . . ?
C7 C8 H8 118.6 . . ?
F3 C45 S1 110.0(5) . . ?
F2 C45 S1 112.5(6) . . ?
F2 C45 F3 111.7(7) . . ?
F2 C45 F1 106.7(6) . . ?
F1 C45 S1 111.2(6) . . ?
F1 C45 F3 104.3(6) . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
Ru1 C18 H18 132.4 . . ?
C13 C18 Ru1 73.1(3) . . ?
C13 C18 C17 121.1(5) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 Ru1 68.1(3) . . ?
C17 C18 H18 119.4 . . ?
N3 C1 Ru1 112.8(4) . . ?
N3 C1 C2 100.8(5) . . ?
C2 C1 Ru1 146.4(4) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F4 C46 S2 113.7(7) . . ?
F5 C46 S2 114.2(6) . . ?
F5 C46 F4 106.0(8) . . ?
F5 C46 F6 107.9(9) . . ?
F6 C46 S2 110.9(7) . . ?
F6 C46 F4 103.2(7) . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 O2 C11 116.4(5) . . ?
O2 C10 C2 112.6(5) . . ?
O3 C10 C2 122.8(6) . . ?
O3 C10 O2 124.5(6) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
O2 C11 C12 106.8(6) . . ?
O2 C11 H11A 110.4 . . ?
O2 C11 H11B 110.4 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C33 H33A 109.9 . . ?
O5 C33 H33B 109.9 . . ?
O5 C33 C34 108.9(15) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 O5A C33A 115(2) . . ?
O5A C33A H33C 110.5 . . ?
O5A C33A H33D 110.5 . . ?
O5A C33A C34A 106.2(17) . . ?
H33C C33A H33D 108.7 . . ?
C34A C33A H33C 110.5 . . ?
C34A C33A H33D 110.5 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(3)
2 0.38(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_complex7_19ma091_mo-734
_database_code_depnum_ccdc_archive 'CCDC 1958593'
loop_
_audit_author_name
_audit_author_address
'Jurg Hauser'
;University of Bern
Switzerland
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H26 N8 Ru, 2(C F3 O3 S)'
_chemical_formula_sum            'C21 H26 F6 N8 O6 Ru S2'
_chemical_formula_weight         765.69
_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'
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'
S S 0.3331 0.5567 '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                   11.23950(10)
_cell_length_b                   12.47830(10)
_cell_length_c                   12.55360(10)
_cell_angle_alpha                69.8620(10)
_cell_angle_beta                 87.9340(10)
_cell_angle_gamma                69.4900(10)
_cell_volume                     1541.05(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24756
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.9540
_cell_measurement_theta_min      3.7710
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    6.170
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0560
0 1 0 0.0290
0 -1 0 0.0290
0 0 1 0.0458
0 0 -1 0.0458
1 0 0 0.0560

_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29678
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.959
_diffrn_reflns_theta_min         3.768
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -19.00   0.50    0.15    --  -18.75 144.00  -7.00  114
  2  ω    -67.00 -10.00   0.50    0.15    --  -18.75 126.00-176.00  114
  3  ω     42.00 106.00   0.50    0.15    --   47.95-144.00 -61.00  128
  4  ω     32.00  97.00   0.50    0.15    --   47.95-126.00 107.00  130
  5  ω     35.00 118.00   0.50    0.62    --  107.11-126.00 107.00  166
  6  ω     92.00 174.00   0.50    0.62    --  107.11 126.00-176.00  164
  7  ω     79.00 174.00   0.50    0.62    --  107.11 144.00  -7.00  190
  8  ω    -27.00  56.00   0.50    0.15    --  -18.75  15.00   0.00  166
  9  ω    -26.00  23.00   0.50    0.15    --   47.95 -19.00   0.00   98
 10  ω    -25.00  40.00   0.50    0.15    --   47.95 -38.00 120.00  130
 11  ω    -26.00  23.00   0.50    0.15    --   47.95 -19.00 -30.00   98
 12  ω     26.00 120.00   0.50    0.15    --   47.95  77.00 -90.00  188
 13  ω     26.00 120.00   0.50    0.15    --   47.95  77.00-150.00  188
 14  ω    -25.00  40.00   0.50    0.15    --   47.95 -38.00-180.00  130
 15  ω     91.00 174.00   0.50    0.62    --  107.11  61.00 -30.00  166
 16  ω     35.00 102.00   0.50    0.62    --  107.11 -77.00-150.00  134
 17  ω     35.00 109.00   0.50    0.62    --  107.11 -94.00 -30.00  148
 18  ω     35.00  68.00   0.50    0.62    --  107.11 -61.00  30.00   66
 19  ω     35.00 102.00   0.50    0.62    --  107.11 -77.00-120.00  134
 20  ω     35.00 117.00   0.50    0.62    --  107.11-125.00  60.00  164
 21  ω     35.00  68.00   0.50    0.62    --  107.11 -61.00 120.00   66
 22  ω     35.00  68.00   0.50    0.62    --  107.11 -61.00-180.00   66
 23  ω     35.00 102.00   0.50    0.62    --  107.11 -77.00 150.00  134
 24  ω     95.00 174.00   0.50    0.62    --  107.11  45.00 -90.00  158
 25  ω     94.00 174.00   0.50    0.62    --  107.11  15.00-150.00  160
 26  ω     95.00 174.00   0.50    0.62    --  107.11  30.00 120.00  158
 27  ω     35.00 117.00   0.50    0.62    --  107.11-125.00-180.00  164
 28  ω     95.00 174.00   0.50    0.62    --  107.11  30.00-120.00  158
 29  ω     35.00 109.00   0.50    0.62    --  107.11 -94.00 -60.00  148
 30  ω     35.00 102.00   0.50    0.62    --  107.11 -77.00  30.00  134
 31  ω     35.00 102.00   0.50    0.62    --  107.11 -77.00 120.00  134
 32  ω     35.00  68.00   0.50    0.62    --  107.11 -61.00 -30.00   66
 33  ω     95.00 174.00   0.50    0.62    --  107.11  45.00 -60.00  158
 34  ω     95.00 174.00   0.50    0.62    --  107.11  45.00 120.00  158
 35  ω     42.00 131.00   0.50    0.62    --  107.11-144.00 -61.00  178
 36  ω     26.00 120.00   0.50    0.15    --   47.95  77.00   0.00  188
 37  ω     33.00 120.00   0.50    0.15    --   47.95  57.00 150.00  174
 38  ω     26.00 120.00   0.50    0.15    --   47.95  77.00 -60.00  188
 39  ω     26.00 120.00   0.50    0.15    --   47.95  77.00  60.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012260000
_diffrn_orient_matrix_UB_12      0.0319563000
_diffrn_orient_matrix_UB_13      0.1079598000
_diffrn_orient_matrix_UB_21      -0.0395935000
_diffrn_orient_matrix_UB_22      0.1364872000
_diffrn_orient_matrix_UB_23      -0.0742662000
_diffrn_orient_matrix_UB_31      -0.1415888000
_diffrn_orient_matrix_UB_32      0.0148345000
_diffrn_orient_matrix_UB_33      0.0085871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                6164
_reflns_number_total             6368
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.102
_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)+(0.0909P)²+2.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S2 \\sim O4 \\sim O5 \\sim O6 \\sim C1A \\sim F7 \\sim F8 \\sim F9 \\sim C1B
\\sim S2A \\sim O5A \\sim O6A \\sim O4A \\sim F7A \\sim F8A \\sim F9A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 S2, O4, O5, O6, C1A, F7, F8, F9, C1B, S2A, O5A, O6A, O4A, F7A, F8A, F9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1B)=Sof(S2A)=Sof(O5A)=Sof(O6A)=Sof(O4A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=1-
 FVAR(1)
 Sof(S2)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C1A)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
5.a Free rotating group:
 S2(O4,O5,O6,C1A,F7,F8,F9), C1B(S2A,O5A,O6A,O4A,F7A,F8A,F9A)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
Ru1 Ru 0.28199(2) 0.42895(2) 0.74370(2) 0.02895(11) Uani 1 1 d . . . . .
N1 N 0.6458(3) 0.2782(3) 0.6453(3) 0.0402(7) Uani 1 1 d . . . . .
C1 C 0.4547(3) 0.3545(3) 0.6963(3) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.6308(3) 0.3929(3) 0.6221(3) 0.0401(7) Uani 1 1 d . . . . .
C2 C 0.5435(3) 0.2487(3) 0.6889(3) 0.0359(7) Uani 1 1 d . . . . .
N3 N 0.5150(3) 0.4369(3) 0.6543(2) 0.0341(6) Uani 1 1 d . . . . .
C3 C 0.7678(4) 0.1969(5) 0.6239(4) 0.0551(11) Uani 1 1 d . . . . .
H3A H 0.807650 0.244941 0.568462 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.752478 0.140123 0.595607 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.822977 0.152748 0.693613 0.083 Uiso 1 1 calc GR . . . .
N4 N 0.3411(3) 0.5783(3) 0.6889(2) 0.0328(6) Uani 1 1 d . . . . .
C4 C 0.5408(4) 0.1233(4) 0.7218(4) 0.0458(9) Uani 1 1 d . . . . .
H4A H 0.586683 0.085141 0.669613 0.055 Uiso 1 1 calc R . . . .
H4B H 0.453064 0.128429 0.715393 0.055 Uiso 1 1 calc R . . . .
N5 N 0.2380(3) 0.2752(3) 0.7930(3) 0.0372(6) Uani 1 1 d . . . . .
C5 C 0.6006(7) 0.0439(5) 0.8433(5) 0.0720(15) Uani 1 1 d . . . . .
H5A H 0.554820 0.081740 0.895834 0.086 Uiso 1 1 calc R . . . .
H5B H 0.688494 0.038193 0.849990 0.086 Uiso 1 1 calc R . . . .
N6 N 0.3618(3) 0.3883(3) 0.9020(3) 0.0362(6) Uani 1 1 d . . . . .
C6 C 0.5964(8) -0.0843(5) 0.8752(6) 0.093(2) Uani 1 1 d . . . . .
H6A H 0.650532 -0.137582 0.944209 0.140 Uiso 1 1 calc GR . . . .
H6B H 0.625530 -0.115073 0.814873 0.140 Uiso 1 1 calc GR . . . .
H6C H 0.510340 -0.080884 0.886410 0.140 Uiso 1 1 calc GR . . . .
N7 N 0.1018(3) 0.5182(3) 0.7924(3) 0.0356(6) Uani 1 1 d . . . . .
C7 C 0.4573(3) 0.5583(3) 0.6491(3) 0.0345(7) Uani 1 1 d . . . . .
N8 N 0.2028(3) 0.4762(3) 0.5839(2) 0.0313(6) Uani 1 1 d . . . . .
C8 C 0.5126(4) 0.6460(4) 0.6106(3) 0.0413(8) Uani 1 1 d . . . . .
H8 H 0.593047 0.628108 0.584300 0.050 Uiso 1 1 calc R . . . .
C9 C 0.4438(4) 0.7615(4) 0.6126(4) 0.0465(9) Uani 1 1 d . . . . .
H9 H 0.476774 0.823640 0.586174 0.056 Uiso 1 1 calc R . . . .
C10 C 0.3252(4) 0.7833(4) 0.6545(4) 0.0458(9) Uani 1 1 d . . . . .
H10 H 0.278379 0.859951 0.657602 0.055 Uiso 1 1 calc R . . . .
C11 C 0.2772(4) 0.6903(3) 0.6915(3) 0.0388(7) Uani 1 1 d . . . . .
H11 H 0.197538 0.705879 0.719382 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2115(4) 0.1913(4) 0.8153(3) 0.0439(8) Uani 1 1 d . . . . .
C13 C 0.1789(6) 0.0815(5) 0.8436(5) 0.0652(13) Uani 1 1 d . . . . .
H13A H 0.216079 0.038756 0.792930 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.087860 0.104625 0.835643 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.211518 0.029082 0.920766 0.098 Uiso 1 1 calc GR . . . .
C14 C 0.4076(4) 0.3742(4) 0.9858(3) 0.0436(9) Uani 1 1 d . . . . .
C15 C 0.4680(5) 0.3561(5) 1.0946(4) 0.0601(12) Uani 1 1 d . . . . .
H15A H 0.557423 0.340693 1.088953 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.456767 0.287553 1.152896 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.429465 0.428270 1.113591 0.090 Uiso 1 1 calc GR . . . .
C16 C 0.0053(4) 0.5577(4) 0.8208(3) 0.0432(8) Uani 1 1 d . . . . .
C17 C -0.1224(5) 0.6082(6) 0.8558(5) 0.0652(13) Uani 1 1 d . . . . .
H17A H -0.114450 0.617201 0.927832 0.098 Uiso 1 1 calc GR . . . .
H17B H -0.167406 0.553786 0.862772 0.098 Uiso 1 1 calc GR . . . .
H17C H -0.168735 0.686681 0.799505 0.098 Uiso 1 1 calc GR . . . .
C18 C 0.1618(3) 0.5028(3) 0.4936(3) 0.0348(7) Uani 1 1 d . . . . .
C19 C 0.1101(4) 0.5360(5) 0.3774(4) 0.0509(10) Uani 1 1 d . . . . .
H19A H 0.168468 0.560271 0.325298 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.029627 0.602748 0.361487 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.097994 0.466973 0.368580 0.076 Uiso 1 1 calc GR . . . .
S1 S 0.78587(15) 0.26670(11) 0.92669(13) 0.0678(3) Uani 1 1 d . . . . .
F1 F 0.9825(6) 0.1080(7) 1.0706(4) 0.144(2) Uani 1 1 d . . . . .
O1 O 0.8462(5) 0.2116(6) 0.8482(4) 0.1101(19) Uani 1 1 d . . . . .
F2 F 1.0027(5) 0.2789(6) 0.9712(6) 0.145(2) Uani 1 1 d . . . . .
O2 O 0.7064(5) 0.2082(5) 0.9943(6) 0.1050(17) Uani 1 1 d . . . . .
F3 F 0.8813(9) 0.2813(11) 1.1011(7) 0.253(6) Uani 1 1 d . . . . .
O3 O 0.7336(7) 0.3941(5) 0.8832(8) 0.146(3) Uani 1 1 d . . . . .
C20 C 0.9182(9) 0.2295(10) 1.0267(8) 0.109(3) Uani 1 1 d . . . . .
S2 S 0.25436(13) 0.13440(15) 0.47729(15) 0.0470(5) Uani 0.681(4) 1 d . U P A -1
O4 O 0.2575(3) 0.2549(2) 0.4168(4) 0.099(3) Uani 0.681(4) 1 d G U P A -1
O5 O 0.2620(3) 0.0607(4) 0.4084(3) 0.114(3) Uani 0.681(4) 1 d G U P A -1
O6 O 0.3272(2) 0.0703(4) 0.5876(2) 0.114(3) Uani 0.681(4) 1 d G U P A -1
C1A C 0.08781(16) 0.1690(3) 0.5152(3) 0.0804(18) Uani 0.681(4) 1 d G U P A -1
F7 F 0.0647(3) 0.0672(4) 0.5731(4) 0.0876(19) Uani 0.681(4) 1 d G U P A -1
F8 F 0.0608(4) 0.2381(4) 0.5805(4) 0.130(3) Uani 0.681(4) 1 d G U P A -1
F9 F 0.00342(15) 0.2297(4) 0.4228(4) 0.107(2) Uani 0.681(4) 1 d G U P A -1
C1B C 0.1192(7) 0.1138(6) 0.4409(5) 0.078(3) Uani 0.319(4) 1 d . U P A -2
S2A S 0.2122(5) 0.1781(4) 0.5032(4) 0.0754(14) Uani 0.319(4) 1 d G U P A -2
O5A O 0.2989(7) 0.0702(6) 0.5896(7) 0.077(3) Uani 0.319(4) 1 d G U P A -2
O6A O 0.1145(8) 0.2607(8) 0.5453(8) 0.118(5) Uani 0.319(4) 1 d G U P A -2
O4A O 0.2700(8) 0.2355(9) 0.4061(6) 0.088(4) Uani 0.319(4) 1 d G U P A -2
F7A F 0.0570(9) 0.0554(9) 0.5187(8) 0.092(4) Uani 0.319(4) 1 d G U P A -2
F8A F 0.0315(8) 0.2009(10) 0.3573(7) 0.110(4) Uani 0.319(4) 1 d G U P A -2
F9A F 0.1938(11) 0.0332(9) 0.3963(9) 0.153(6) Uani 0.319(4) 1 d G U P 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 C1 2.005(3) . ?
Ru1 N4 2.084(3) . ?
Ru1 N5 2.033(3) . ?
Ru1 N6 2.031(3) . ?
Ru1 N7 2.125(3) . ?
Ru1 N8 2.028(3) . ?
N1 N2 1.308(5) . ?
N1 C2 1.366(5) . ?
N1 C3 1.473(5) . ?
C1 C2 1.379(5) . ?
C1 N3 1.373(4) . ?
N2 N3 1.332(4) . ?
C2 C4 1.486(5) . ?
N3 C7 1.403(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N4 C7 1.351(5) . ?
N4 C11 1.340(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.525(7) . ?
N5 C12 1.128(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.528(7) . ?
N6 C14 1.118(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N7 C16 1.124(5) . ?
C7 C8 1.381(5) . ?
N8 C18 1.131(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.465(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.458(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.470(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.454(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S1 O1 1.413(5) . ?
S1 O2 1.424(5) . ?
S1 O3 1.394(5) . ?
S1 C20 1.804(10) . ?
F1 C20 1.345(12) . ?
F2 C20 1.354(8) . ?
F3 C20 1.290(8) . ?
S2 O4 1.4454 . ?
S2 O5 1.4450 . ?
S2 O6 1.4452 . ?
S2 C1A 1.8516 . ?
C1A F7 1.3386 . ?
C1A F8 1.3383 . ?
C1A F9 1.3383 . ?
C1B S2A 1.8516 . ?
C1B F7A 1.3386 . ?
C1B F8A 1.3381 . ?
C1B F9A 1.3381 . ?
S2A O5A 1.4451 . ?
S2A O6A 1.4451 . ?
S2A O4A 1.4449 . ?

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
C1 Ru1 N4 79.02(13) . . ?
C1 Ru1 N5 96.21(13) . . ?
C1 Ru1 N6 90.28(13) . . ?
C1 Ru1 N7 176.27(12) . . ?
C1 Ru1 N8 89.87(12) . . ?
N4 Ru1 N7 97.28(12) . . ?
N5 Ru1 N4 175.22(11) . . ?
N5 Ru1 N7 87.49(12) . . ?
N6 Ru1 N4 87.69(12) . . ?
N6 Ru1 N5 92.66(13) . . ?
N6 Ru1 N7 89.02(12) . . ?
N8 Ru1 N4 90.11(11) . . ?
N8 Ru1 N5 89.57(12) . . ?
N8 Ru1 N6 177.73(11) . . ?
N8 Ru1 N7 90.69(11) . . ?
N2 N1 C2 114.2(3) . . ?
N2 N1 C3 117.8(3) . . ?
C2 N1 C3 128.0(4) . . ?
C2 C1 Ru1 145.2(3) . . ?
N3 C1 Ru1 112.7(2) . . ?
N3 C1 C2 102.2(3) . . ?
N1 N2 N3 101.8(3) . . ?
N1 C2 C1 106.2(3) . . ?
N1 C2 C4 123.0(3) . . ?
C1 C2 C4 130.8(3) . . ?
C1 N3 C7 121.0(3) . . ?
N2 N3 C1 115.7(3) . . ?
N2 N3 C7 123.3(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 N4 Ru1 116.0(2) . . ?
C11 N4 Ru1 126.7(3) . . ?
C11 N4 C7 117.2(3) . . ?
C2 C4 H4A 109.2 . . ?
C2 C4 H4B 109.2 . . ?
C2 C4 C5 112.0(4) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C12 N5 Ru1 176.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.9(5) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C14 N6 Ru1 174.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 N7 Ru1 175.1(3) . . ?
N4 C7 N3 111.3(3) . . ?
N4 C7 C8 124.1(3) . . ?
C8 C7 N3 124.6(3) . . ?
C18 N8 Ru1 178.1(3) . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(4) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
N4 C11 C10 122.5(4) . . ?
N4 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N5 C12 C13 179.1(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 C15 179.6(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 178.4(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 C19 179.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 S1 O2 113.4(4) . . ?
O1 S1 C20 102.2(3) . . ?
O2 S1 C20 103.6(4) . . ?
O3 S1 O1 115.2(4) . . ?
O3 S1 O2 115.2(4) . . ?
O3 S1 C20 105.1(5) . . ?
F1 C20 S1 111.3(5) . . ?
F1 C20 F2 105.9(8) . . ?
F2 C20 S1 109.1(7) . . ?
F3 C20 S1 110.7(8) . . ?
F3 C20 F1 114.9(10) . . ?
F3 C20 F2 104.4(7) . . ?
O4 S2 C1A 102.4 . . ?
O5 S2 O4 115.6 . . ?
O5 S2 O6 115.5 . . ?
O5 S2 C1A 102.4 . . ?
O6 S2 O4 115.5 . . ?
O6 S2 C1A 102.4 . . ?
F7 C1A S2 111.9 . . ?
F8 C1A S2 111.9 . . ?
F8 C1A F7 107.0 . . ?
F8 C1A F9 107.0 . . ?
F9 C1A S2 111.9 . . ?
F9 C1A F7 107.0 . . ?
F7A C1B S2A 111.9 . . ?
F8A C1B S2A 111.9 . . ?
F8A C1B F7A 107.0 . . ?
F8A C1B F9A 107.0 . . ?
F9A C1B S2A 111.9 . . ?
F9A C1B F7A 107.0 . . ?
O5A S2A C1B 102.4 . . ?
O5A S2A O6A 115.5 . . ?
O6A S2A C1B 102.4 . . ?
O4A S2A C1B 102.4 . . ?
O4A S2A O5A 115.6 . . ?
O4A S2A O6A 115.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex6a_18MA036_PK21
_database_code_depnum_ccdc_archive 'CCDC 1958633'
loop_
_audit_author_name
_audit_author_address
'Jurg Hauser'
;University of Bern
Switzerland
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H26 Cl N4 O Ru), 2(C F3 O3 S), O'
_chemical_formula_sum            'C42 H52 Cl2 F6 N8 O9 Ru2 S2'
_chemical_formula_weight         1264.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H26Cl1F3N4O4Ru1S1
_chemical_oxdiff_usercomment     PK21
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   13.3854(4)
_cell_length_b                   14.8258(5)
_cell_length_c                   16.1157(12)
_cell_angle_alpha                106.164(5)
_cell_angle_beta                 98.769(4)
_cell_angle_gamma                116.609(3)
_cell_volume                     2599.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12083
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.4340
_cell_measurement_theta_min      1.6930
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.190
_diffrn_reflns_theta_min         1.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -34.00   1.00   15.00    --    0.00 178.00-180.00   61
  2  ω    -38.00  76.00   1.00   15.00    --    0.00  57.00   0.00  114
  3  ω    -20.00  82.00   1.00   32.50    --   27.42 -99.00 -60.00  102
  4  ω    -10.00 103.00   1.00   32.50    --   27.42  57.00  60.00  113
  5  ω    -28.00 109.00   1.00   32.50    --   27.42  38.00  30.00  137
  6  ω    -28.00 109.00   1.00   32.50    --   27.42  38.00 -60.00  137
  7  ω    -49.00  65.00   1.00   32.50    --   27.42 -57.00 150.00  114
  8  ω     35.00 122.00   1.00   32.50    --   27.42 178.00-150.00   87
  9  ω    -36.00   7.00   1.00   32.50    --   27.42 114.00-114.79   43
 10  ω    -38.00  76.00   1.00   15.00    --    0.00  57.00 -30.00  114
 11  ω    -49.00  65.00   1.00   32.50    --   27.42 -57.00   0.00  114
 12  ω    -49.00 -11.00   1.00   32.50    --   27.42 -57.00 -90.00   38
 13  ω    -10.00 103.00   1.00   32.50    --   27.42  57.00 150.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352489000
_diffrn_orient_matrix_UB_12      -0.0400533000
_diffrn_orient_matrix_UB_13      0.0153679000
_diffrn_orient_matrix_UB_21      -0.0251070000
_diffrn_orient_matrix_UB_22      -0.0404311000
_diffrn_orient_matrix_UB_23      -0.0451051000
_diffrn_orient_matrix_UB_31      0.0452573000
_diffrn_orient_matrix_UB_32      -0.0120487000
_diffrn_orient_matrix_UB_33      0.0085646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9449
_reflns_number_total             14470
_reflns_special_details          
;
 _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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.334
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         14470
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.038
_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)+(0.1154P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6929(12)
 0.3071(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 S1-C52
 1.85 with sigma of 0.02
 F2-C52 \\sim F1-C52 \\sim F3-C52
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C25)
Uanis(O4) = Uanis(O3) = Uanis(O2)
5.a Ternary CH refined with riding coordinates:
 C48(H48), C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C39(H39A,H39B)
5.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C27(H27), C2(H2), C29(H29), C46(H46), C21(H21), C22(H22), C5(H5),
 C4(H4), C19(H19), C18(H18), C47(H47), C28(H28), C44(H44), C3(H3), C43(H43)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C12(H12A,H12B,H12C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C16(H16A,H16B,H16C), C15(H15A,
 H15B,H15C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_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
Ru2 Ru 0.43079(6) -0.02583(5) 0.22141(4) 0.02920(17) Uani 1 1 d . . . . .
Ru1 Ru 0.82610(6) -0.22109(5) 0.22472(4) 0.03103(18) Uani 1 1 d . . . . .
Cl2 Cl 0.56196(17) -0.07765(17) 0.28232(13) 0.0334(4) Uani 1 1 d . . . . .
Cl1 Cl 1.03744(18) -0.12119(19) 0.28130(14) 0.0432(5) Uani 1 1 d . . . . .
S2 S 0.22210(19) 0.4162(2) 0.31666(15) 0.0446(5) Uani 1 1 d . . . . .
S1 S 0.7650(3) 0.3889(3) 0.2495(3) 0.0880(10) Uani 1 1 d D . . . .
O13 O 0.8349(5) 0.0378(5) 0.2025(5) 0.0494(17) Uani 1 1 d . . . . .
N32 N 0.3326(6) -0.0716(6) 0.3609(5) 0.0352(16) Uani 1 1 d . . . . .
O38 O 0.1634(6) -0.3144(5) 0.1756(5) 0.063(2) Uani 1 1 d . . . . .
N26 N 0.4810(6) 0.0815(5) 0.3583(4) 0.0316(15) Uani 1 1 d . . . . .
N1 N 0.8325(6) -0.2135(6) 0.3584(5) 0.0386(17) Uani 1 1 d . . . . .
N33 N 0.2632(6) -0.1304(6) 0.3999(5) 0.0435(18) Uani 1 1 d . . . . .
N7 N 0.8451(5) -0.0515(5) 0.3779(5) 0.0345(16) Uani 1 1 d . . . . .
O5 O 0.2150(7) 0.3568(7) 0.2291(5) 0.085(3) Uani 1 1 d . . . . .
F6 F 0.3801(6) 0.5001(7) 0.4749(5) 0.099(2) Uani 1 1 d . . . . .
N34 N 0.1945(6) -0.2283(6) 0.3299(6) 0.0427(19) Uani 1 1 d . . . . .
C11 C 0.8381(6) -0.0760(6) 0.2891(5) 0.0310(18) Uani 1 1 d . . . . .
C31 C 0.4206(7) 0.0395(7) 0.4104(6) 0.0331(19) Uani 1 1 d . . . . .
O6 O 0.2405(6) 0.5219(5) 0.3320(5) 0.068(2) Uani 1 1 d . . . . .
N9 N 0.8518(6) 0.0826(6) 0.3568(6) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.8450(8) 0.5040(8) 0.3023(7) 0.1183(19) Uani 1 1 d . . . . .
C20 C 0.6506(8) -0.3691(6) 0.1617(5) 0.037(2) Uani 1 1 d . . . . .
F4 F 0.3543(7) 0.3545(6) 0.3920(6) 0.109(3) Uani 1 1 d . . . . .
N8 N 0.8517(6) 0.0451(7) 0.4203(6) 0.052(2) Uani 1 1 d . . . . .
C35 C 0.2245(7) -0.2258(6) 0.2544(7) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.4481(8) 0.0964(8) 0.5024(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.4058 0.0631 0.5367 0.050 Uiso 1 1 calc R . . . .
C48 C 0.3427(8) 0.1496(7) 0.1974(6) 0.039(2) Uani 1 1 d . . . . .
H48 H 0.4091 0.2062 0.2526 0.047 Uiso 1 1 calc R . . . .
C6 C 0.8442(7) -0.1244(8) 0.4181(6) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.7544(8) 0.3213(8) 0.3043(8) 0.1183(19) Uani 1 1 d . . . . .
O7 O 0.1366(6) 0.3565(7) 0.3530(6) 0.095(3) Uani 1 1 d . . . . .
C10 C 0.8427(7) 0.0142(7) 0.2758(6) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.5535(8) -0.4233(7) 0.1986(6) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.5812 -0.4522 0.2386 0.049 Uiso 1 1 calc R . . . .
C27 C 0.5679(7) 0.1866(7) 0.3981(6) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.6085 0.2187 0.3625 0.047 Uiso 1 1 calc R . . . .
O2 O 0.6576(8) 0.3593(7) 0.1835(7) 0.1183(19) Uani 1 1 d . . . . .
C36 C 0.3184(7) -0.1204(6) 0.2733(6) 0.0328(18) Uani 1 1 d . . . . .
C45 C 0.3747(8) 0.0640(7) 0.1563(6) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.8336(8) -0.2897(8) 0.3896(7) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.8308 -0.3511 0.3508 0.057 Uiso 1 1 calc R . . . .
C29 C 0.5389(9) 0.2024(9) 0.5416(7) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.5595 0.2428 0.6035 0.064 Uiso 1 1 calc R . . . .
C46 C 0.4949(8) 0.0985(8) 0.1616(6) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.5526 0.1726 0.1905 0.053 Uiso 1 1 calc R . . . .
F3 F 0.9494(8) 0.3796(9) 0.2332(7) 0.152(4) Uani 1 1 d D U . . .
C21 C 0.6544(8) -0.2893(7) 0.1273(6) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.5990 -0.2679 0.1309 0.053 Uiso 1 1 calc R . . . .
C22 C 0.7426(9) -0.2416(8) 0.0872(6) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.7444 -0.1905 0.0638 0.065 Uiso 1 1 calc R . . . .
C5 C 0.8516(8) -0.1035(9) 0.5082(6) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.8590 -0.0391 0.5460 0.063 Uiso 1 1 calc R . . . .
C4 C 0.8475(8) -0.1809(11) 0.5396(7) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.8503 -0.1713 0.5996 0.081 Uiso 1 1 calc R . . . .
C17 C 0.8294(11) -0.2750(8) 0.0841(6) 0.067(3) Uani 1 1 d . . . . .
C19 C 0.7305(9) -0.4055(7) 0.1507(6) 0.042(2) Uani 1 1 d . . . . .
H19 H 0.7231 -0.4627 0.1675 0.050 Uiso 1 1 calc R . . . .
C18 C 0.8215(9) -0.3573(7) 0.1148(6) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.8759 -0.3798 0.1115 0.064 Uiso 1 1 calc R . . . .
C47 C 0.5259(9) 0.0227(10) 0.1241(7) 0.056(3) Uani 1 1 d . . . . .
H47 H 0.6033 0.0464 0.1247 0.067 Uiso 1 1 calc R . . . .
C28 C 0.6004(9) 0.2500(8) 0.4895(7) 0.053(3) Uani 1 1 d . . . . .
H28 H 0.6620 0.3227 0.5152 0.063 Uiso 1 1 calc R . . . .
C44 C 0.2905(9) -0.0488(8) 0.1161(6) 0.047(2) Uani 1 1 d . . . . .
H44 H 0.2127 -0.0732 0.1145 0.056 Uiso 1 1 calc R . . . .
C49 C 0.2364(9) 0.1107(9) 0.2254(9) 0.076(4) Uani 1 1 d . . . . .
H49A H 0.1681 0.0585 0.1725 0.114 Uiso 1 1 calc GR . . . .
H49B H 0.2284 0.1717 0.2552 0.114 Uiso 1 1 calc GR . . . .
H49C H 0.2432 0.0763 0.2666 0.114 Uiso 1 1 calc GR . . . .
C3 C 0.8390(8) -0.2755(10) 0.4799(7) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.8369 -0.3287 0.5005 0.071 Uiso 1 1 calc R . . . .
F5 F 0.4473(6) 0.4966(9) 0.3652(7) 0.145(4) Uani 1 1 d . . . . .
F1 F 0.7782(9) 0.2431(8) 0.1287(7) 0.152(4) Uani 1 1 d D U . . .
C12 C 0.8551(9) 0.1870(8) 0.3748(8) 0.066(3) Uani 1 1 d . . . . .
H12A H 0.7860 0.1806 0.3894 0.099 Uiso 1 1 calc GR . . . .
H12B H 0.8572 0.2039 0.3216 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.9243 0.2444 0.4252 0.099 Uiso 1 1 calc GR . . . .
C25 C 0.5194(9) -0.3485(8) 0.2539(8) 0.076(3) Uani 1 1 d . . . . .
H25A H 0.5859 -0.2917 0.3065 0.114 Uiso 1 1 calc GR . . . .
H25B H 0.4554 -0.3899 0.2731 0.114 Uiso 1 1 calc GR . . . .
H25C H 0.4950 -0.3162 0.2173 0.114 Uiso 1 1 calc GR . . . .
C52 C 0.8398(11) 0.3513(11) 0.1817(8) 0.113(5) Uani 1 1 d D U . . .
C51 C 0.3594(9) 0.4477(10) 0.3911(8) 0.065(3) Uani 1 1 d . . . . .
C24 C 0.4479(9) -0.5217(8) 0.1176(8) 0.076(3) Uani 1 1 d . . . . .
H24A H 0.4243 -0.4967 0.0736 0.114 Uiso 1 1 calc GR . . . .
H24B H 0.3833 -0.5568 0.1388 0.114 Uiso 1 1 calc GR . . . .
H24C H 0.4702 -0.5729 0.0897 0.114 Uiso 1 1 calc GR . . . .
C42 C 0.4412(14) -0.0893(12) 0.0853(7) 0.073(4) Uani 1 1 d . . . . .
C14 C 0.9463(9) 0.0827(9) 0.1853(8) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.9769 0.0343 0.1839 0.083 Uiso 1 1 calc R . . . .
H14B H 1.0028 0.1535 0.2342 0.083 Uiso 1 1 calc R . . . .
C37 C 0.1002(9) -0.3165(8) 0.3401(9) 0.072(3) Uani 1 1 d . . . . .
H37A H 0.0747 -0.2875 0.3879 0.107 Uiso 1 1 calc GR . . . .
H37B H 0.1268 -0.3619 0.3553 0.107 Uiso 1 1 calc GR . . . .
H37C H 0.0355 -0.3593 0.2839 0.107 Uiso 1 1 calc GR . . . .
F2 F 0.8449(12) 0.4051(10) 0.1323(8) 0.200(6) Uani 1 1 d D U . . .
C43 C 0.3238(10) -0.1272(9) 0.0774(6) 0.059(3) Uani 1 1 d . . . . .
H43 H 0.2674 -0.2015 0.0477 0.071 Uiso 1 1 calc R . . . .
C50 C 0.3349(12) 0.2044(10) 0.1326(8) 0.078(4) Uani 1 1 d . . . . .
H50A H 0.4130 0.2567 0.1368 0.117 Uiso 1 1 calc GR . . . .
H50B H 0.2929 0.2414 0.1485 0.117 Uiso 1 1 calc GR . . . .
H50C H 0.2937 0.1501 0.0713 0.117 Uiso 1 1 calc GR . . . .
C16 C 0.9262(10) -0.2198(9) 0.0464(7) 0.080(4) Uani 1 1 d . . . . .
H16A H 0.9468 -0.1450 0.0614 0.121 Uiso 1 1 calc GR . . . .
H16B H 0.8990 -0.2577 -0.0187 0.121 Uiso 1 1 calc GR . . . .
H16C H 0.9942 -0.2218 0.0726 0.121 Uiso 1 1 calc GR . . . .
C15 C 0.9307(11) 0.0955(10) 0.0959(8) 0.092(4) Uani 1 1 d . . . . .
H15A H 0.8795 0.0247 0.0471 0.138 Uiso 1 1 calc GR . . . .
H15B H 1.0061 0.1298 0.0871 0.138 Uiso 1 1 calc GR . . . .
H15C H 0.8965 0.1403 0.0962 0.138 Uiso 1 1 calc GR . . . .
C40 C 0.1536(14) -0.4722(12) 0.0859(11) 0.131(7) Uani 1 1 d . . . . .
H40A H 0.1400 -0.4528 0.0350 0.197 Uiso 1 1 calc GR . . . .
H40B H 0.0795 -0.5157 0.0934 0.197 Uiso 1 1 calc GR . . . .
H40C H 0.1920 -0.5136 0.0748 0.197 Uiso 1 1 calc GR . . . .
C39 C 0.2239(13) -0.3789(11) 0.1634(10) 0.098(5) Uani 1 1 d . . . . .
H39A H 0.3005 -0.3360 0.1577 0.118 Uiso 1 1 calc R . . . .
H39B H 0.2354 -0.3976 0.2157 0.118 Uiso 1 1 calc R . . . .
C41 C 0.4758(14) -0.1754(13) 0.0497(7) 0.104(5) Uani 1 1 d . . . . .
H41A H 0.5598 -0.1418 0.0735 0.156 Uiso 1 1 calc GR . . . .
H41B H 0.4513 -0.2037 -0.0158 0.156 Uiso 1 1 calc GR . . . .
H41C H 0.4378 -0.2342 0.0692 0.156 Uiso 1 1 calc GR . . . .
O1 O 0.8902(10) 0.4526(12) 0.5066(9) 0.165(6) Uani 1 1 d . . . . .


_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
Ru2 Cl2 2.3956(19) . ?
Ru2 N26 2.118(6) . ?
Ru2 C36 2.019(8) . ?
Ru2 C45 2.207(8) . ?
Ru2 C46 2.211(9) . ?
Ru2 C47 2.240(9) . ?
Ru2 C44 2.158(9) . ?
Ru2 C42 2.185(9) . ?
Ru2 C43 2.194(9) . ?
Ru1 Cl1 2.395(2) . ?
Ru1 N1 2.113(7) . ?
Ru1 C11 2.032(8) . ?
Ru1 C20 2.186(8) . ?
Ru1 C21 2.169(8) . ?
Ru1 C22 2.194(8) . ?
Ru1 C17 2.198(9) . ?
Ru1 C19 2.262(9) . ?
Ru1 C18 2.254(9) . ?
S2 O5 1.403(7) . ?
S2 O6 1.413(7) . ?
S2 O7 1.423(7) . ?
S2 C51 1.812(10) . ?
S1 O3 1.435(10) . ?
S1 O4 1.486(10) . ?
S1 O2 1.449(9) . ?
S1 C52 1.734(13) . ?
O13 C10 1.326(11) . ?
O13 C14 1.442(11) . ?
N32 N33 1.333(9) . ?
N32 C31 1.407(10) . ?
N32 C36 1.333(10) . ?
O38 C35 1.341(11) . ?
O38 C39 1.499(12) . ?
N26 C31 1.340(10) . ?
N26 C27 1.335(10) . ?
N1 C6 1.325(11) . ?
N1 C2 1.363(11) . ?
N33 N34 1.342(10) . ?
N7 C11 1.352(10) . ?
N7 N8 1.360(9) . ?
N7 C6 1.403(11) . ?
F6 C51 1.270(12) . ?
N34 C35 1.343(12) . ?
N34 C37 1.426(10) . ?
C11 C10 1.387(12) . ?
C31 C30 1.381(11) . ?
N9 N8 1.293(11) . ?
N9 C10 1.360(11) . ?
N9 C12 1.472(11) . ?
C20 C23 1.501(11) . ?
C20 C21 1.425(11) . ?
C20 C19 1.410(13) . ?
F4 C51 1.357(12) . ?
C35 C36 1.405(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.360(13) . ?
C48 H48 0.9800 . ?
C48 C45 1.528(11) . ?
C48 C49 1.472(12) . ?
C48 C50 1.509(12) . ?
C6 C5 1.375(12) . ?
C23 H23 0.9800 . ?
C23 C25 1.503(14) . ?
C23 C24 1.537(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(13) . ?
C45 C46 1.433(11) . ?
C45 C44 1.405(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(13) . ?
C29 H29 0.9300 . ?
C29 C28 1.378(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(12) . ?
F3 C52 1.379(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.432(13) . ?
C22 H22 0.9300 . ?
C22 C17 1.454(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.361(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.407(16) . ?
C17 C18 1.408(14) . ?
C17 C16 1.511(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.412(12) . ?
C18 H18 0.9300 . ?
C47 H47 0.9300 . ?
C47 C42 1.397(16) . ?
C28 H28 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.443(12) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C3 H3 0.9300 . ?
F5 C51 1.280(12) . ?
F1 C52 1.349(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C52 F2 1.263(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C42 C43 1.382(16) . ?
C42 C41 1.541(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.502(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C43 H43 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C39 1.369(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

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
N26 Ru2 Cl2 84.93(18) . . ?
N26 Ru2 C45 96.8(3) . . ?
N26 Ru2 C46 98.3(3) . . ?
N26 Ru2 C47 123.2(4) . . ?
N26 Ru2 C44 120.8(3) . . ?
N26 Ru2 C42 159.3(5) . . ?
N26 Ru2 C43 158.7(3) . . ?
C36 Ru2 Cl2 85.2(2) . . ?
C36 Ru2 N26 76.4(3) . . ?
C36 Ru2 C45 117.4(3) . . ?
C36 Ru2 C46 154.7(3) . . ?
C36 Ru2 C47 160.2(4) . . ?
C36 Ru2 C44 93.4(4) . . ?
C36 Ru2 C42 123.4(5) . . ?
C36 Ru2 C43 96.5(4) . . ?
C45 Ru2 Cl2 157.1(2) . . ?
C45 Ru2 C46 37.9(3) . . ?
C45 Ru2 C47 66.8(3) . . ?
C46 Ru2 Cl2 119.3(2) . . ?
C46 Ru2 C47 36.2(3) . . ?
C47 Ru2 Cl2 93.1(2) . . ?
C44 Ru2 Cl2 153.2(2) . . ?
C44 Ru2 C45 37.5(3) . . ?
C44 Ru2 C46 67.8(4) . . ?
C44 Ru2 C47 79.3(4) . . ?
C44 Ru2 C42 68.0(4) . . ?
C44 Ru2 C43 38.7(3) . . ?
C42 Ru2 Cl2 90.5(3) . . ?
C42 Ru2 C45 79.8(3) . . ?
C42 Ru2 C46 66.5(4) . . ?
C42 Ru2 C47 36.8(4) . . ?
C42 Ru2 C43 36.8(4) . . ?
C43 Ru2 Cl2 114.8(2) . . ?
C43 Ru2 C45 68.4(3) . . ?
C43 Ru2 C46 79.5(4) . . ?
C43 Ru2 C47 66.3(4) . . ?
N1 Ru1 Cl1 86.41(19) . . ?
N1 Ru1 C20 93.7(3) . . ?
N1 Ru1 C21 117.4(3) . . ?
N1 Ru1 C22 154.6(3) . . ?
N1 Ru1 C17 160.5(4) . . ?
N1 Ru1 C19 98.5(3) . . ?
N1 Ru1 C18 123.9(3) . . ?
C11 Ru1 Cl1 86.3(2) . . ?
C11 Ru1 N1 76.4(3) . . ?
C11 Ru1 C20 118.1(3) . . ?
C11 Ru1 C21 93.2(3) . . ?
C11 Ru1 C22 95.0(4) . . ?
C11 Ru1 C17 122.7(4) . . ?
C11 Ru1 C19 154.8(3) . . ?
C11 Ru1 C18 159.5(3) . . ?
C20 Ru1 Cl1 154.9(3) . . ?
C20 Ru1 C22 69.0(3) . . ?
C20 Ru1 C17 81.2(4) . . ?
C20 Ru1 C19 36.9(3) . . ?
C20 Ru1 C18 67.4(3) . . ?
C21 Ru1 Cl1 155.5(3) . . ?
C21 Ru1 C20 38.2(3) . . ?
C21 Ru1 C22 38.3(3) . . ?
C21 Ru1 C17 69.2(4) . . ?
C21 Ru1 C19 66.8(3) . . ?
C21 Ru1 C18 80.1(4) . . ?
C22 Ru1 Cl1 117.2(3) . . ?
C22 Ru1 C17 38.7(4) . . ?
C22 Ru1 C19 79.1(3) . . ?
C22 Ru1 C18 67.8(4) . . ?
C17 Ru1 Cl1 90.4(3) . . ?
C17 Ru1 C19 66.2(3) . . ?
C17 Ru1 C18 36.8(4) . . ?
C19 Ru1 Cl1 118.3(3) . . ?
C18 Ru1 Cl1 91.8(3) . . ?
C18 Ru1 C19 36.4(3) . . ?
O5 S2 O6 115.5(5) . . ?
O5 S2 O7 115.8(6) . . ?
O5 S2 C51 104.6(5) . . ?
O6 S2 O7 113.4(5) . . ?
O6 S2 C51 102.0(5) . . ?
O7 S2 C51 103.0(5) . . ?
O3 S1 O4 112.9(6) . . ?
O3 S1 O2 116.2(6) . . ?
O3 S1 C52 104.1(7) . . ?
O4 S1 C52 100.3(7) . . ?
O2 S1 O4 117.3(5) . . ?
O2 S1 C52 103.1(7) . . ?
C10 O13 C14 111.9(7) . . ?
N33 N32 C31 121.4(7) . . ?
N33 N32 C36 118.7(7) . . ?
C36 N32 C31 119.9(7) . . ?
C35 O38 C39 110.1(8) . . ?
C31 N26 Ru2 116.8(5) . . ?
C27 N26 Ru2 126.5(6) . . ?
C27 N26 C31 116.8(7) . . ?
C6 N1 Ru1 117.4(6) . . ?
C6 N1 C2 117.5(8) . . ?
C2 N1 Ru1 125.0(7) . . ?
N32 N33 N34 101.5(7) . . ?
C11 N7 N8 114.5(7) . . ?
C11 N7 C6 119.7(7) . . ?
N8 N7 C6 125.8(8) . . ?
N33 N34 C35 110.9(7) . . ?
N33 N34 C37 120.7(8) . . ?
C35 N34 C37 128.3(9) . . ?
N7 C11 Ru1 114.8(6) . . ?
N7 C11 C10 102.4(7) . . ?
C10 C11 Ru1 142.8(7) . . ?
N26 C31 N32 111.2(7) . . ?
N26 C31 C30 123.7(8) . . ?
C30 C31 N32 124.9(8) . . ?
N8 N9 C10 113.3(8) . . ?
N8 N9 C12 120.1(9) . . ?
C10 N9 C12 126.5(9) . . ?
C23 C20 Ru1 133.0(6) . . ?
C21 C20 Ru1 70.2(5) . . ?
C21 C20 C23 120.1(8) . . ?
C19 C20 Ru1 74.5(5) . . ?
C19 C20 C23 120.5(7) . . ?
C19 C20 C21 119.0(8) . . ?
N9 N8 N7 102.8(7) . . ?
O38 C35 N34 120.4(8) . . ?
O38 C35 C36 130.0(9) . . ?
N34 C35 C36 109.5(8) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 C31 118.1(9) . . ?
C29 C30 H30 120.9 . . ?
C45 C48 H48 106.7 . . ?
C49 C48 H48 106.7 . . ?
C49 C48 C45 116.2(7) . . ?
C49 C48 C50 110.8(9) . . ?
C50 C48 H48 106.7 . . ?
C50 C48 C45 109.3(7) . . ?
N1 C6 N7 111.6(7) . . ?
N1 C6 C5 126.2(10) . . ?
C5 C6 N7 122.2(9) . . ?
O13 C10 C11 132.2(8) . . ?
O13 C10 N9 120.7(8) . . ?
N9 C10 C11 107.0(8) . . ?
C20 C23 H23 107.4 . . ?
C20 C23 C24 107.5(8) . . ?
C25 C23 C20 114.8(7) . . ?
C25 C23 H23 107.4 . . ?
C25 C23 C24 112.0(9) . . ?
C24 C23 H23 107.4 . . ?
N26 C27 H27 118.4 . . ?
N26 C27 C28 123.2(9) . . ?
C28 C27 H27 118.4 . . ?
N32 C36 Ru2 115.7(6) . . ?
N32 C36 C35 99.3(7) . . ?
C35 C36 Ru2 144.9(7) . . ?
C48 C45 Ru2 129.2(6) . . ?
C46 C45 Ru2 71.2(5) . . ?
C46 C45 C48 119.5(8) . . ?
C44 C45 Ru2 69.3(5) . . ?
C44 C45 C48 122.1(8) . . ?
C44 C45 C46 118.3(8) . . ?
N1 C2 H2 120.1 . . ?
N1 C2 C3 119.8(10) . . ?
C3 C2 H2 120.1 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(9) . . ?
C28 C29 H29 120.1 . . ?
Ru2 C46 H46 128.7 . . ?
C45 C46 Ru2 70.9(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 Ru2 73.0(5) . . ?
C47 C46 C45 120.6(10) . . ?
C47 C46 H46 119.7 . . ?
Ru1 C21 H21 129.4 . . ?
C20 C21 Ru1 71.6(5) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(9) . . ?
C22 C21 Ru1 71.8(5) . . ?
C22 C21 H21 119.7 . . ?
Ru1 C22 H22 131.2 . . ?
C21 C22 Ru1 69.9(5) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C17 118.5(9) . . ?
C17 C22 Ru1 70.8(5) . . ?
C17 C22 H22 120.7 . . ?
C6 C5 H5 121.4 . . ?
C4 C5 C6 117.2(10) . . ?
C4 C5 H5 121.4 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.9(9) . . ?
C3 C4 H4 120.5 . . ?
C22 C17 Ru1 70.5(5) . . ?
C22 C17 C16 118.2(10) . . ?
C18 C17 Ru1 73.8(5) . . ?
C18 C17 C22 120.2(10) . . ?
C18 C17 C16 121.6(12) . . ?
C16 C17 Ru1 128.3(7) . . ?
Ru1 C19 H19 134.5 . . ?
C20 C19 Ru1 68.6(5) . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.8(8) . . ?
C18 C19 Ru1 71.5(5) . . ?
C18 C19 H19 119.1 . . ?
Ru1 C18 H18 131.0 . . ?
C17 C18 Ru1 69.4(5) . . ?
C17 C18 C19 119.7(10) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 Ru1 72.1(5) . . ?
C19 C18 H18 120.2 . . ?
Ru2 C47 H47 132.9 . . ?
C46 C47 Ru2 70.8(5) . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C42 120.1(9) . . ?
C42 C47 Ru2 69.5(6) . . ?
C42 C47 H47 119.9 . . ?
C27 C28 C29 118.2(9) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
Ru2 C44 H44 127.1 . . ?
C45 C44 Ru2 73.1(5) . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 120.5(9) . . ?
C43 C44 Ru2 72.0(5) . . ?
C43 C44 H44 119.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2 C3 C4 120.2(10) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N9 C12 H12A 109.5 . . ?
N9 C12 H12B 109.5 . . ?
N9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F3 C52 S1 111.6(8) . . ?
F1 C52 S1 112.3(9) . . ?
F1 C52 F3 109.4(12) . . ?
F2 C52 S1 100.7(13) . . ?
F2 C52 F3 113.2(12) . . ?
F2 C52 F1 109.6(11) . . ?
F6 C51 S2 113.8(8) . . ?
F6 C51 F4 101.7(10) . . ?
F6 C51 F5 110.9(11) . . ?
F4 C51 S2 110.7(8) . . ?
F5 C51 S2 112.1(8) . . ?
F5 C51 F4 107.1(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C47 C42 Ru2 73.7(6) . . ?
C47 C42 C41 120.9(12) . . ?
C43 C42 Ru2 71.9(6) . . ?
C43 C42 C47 121.6(9) . . ?
C43 C42 C41 117.5(13) . . ?
C41 C42 Ru2 127.2(7) . . ?
O13 C14 H14A 109.6 . . ?
O13 C14 H14B 109.6 . . ?
O13 C14 C15 110.3(10) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N34 C37 H37A 109.5 . . ?
N34 C37 H37B 109.5 . . ?
N34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Ru2 C43 H43 131.4 . . ?
C44 C43 Ru2 69.3(5) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 Ru2 71.3(6) . . ?
C42 C43 C44 118.6(10) . . ?
C42 C43 H43 120.7 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
O38 C39 H39A 110.2 . . ?
O38 C39 H39B 110.2 . . ?
C40 C39 O38 107.7(12) . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.657
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6929(12) 6531 35913 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3071(12) 6492 35913 nmt -0.9998 0.0001 -0.0015 0.9947 0.9991 0.0005 -0.4686
-0.9427 -1.0007

_twin_special_details            
;
Component 2 rotated by -179.9618° 
 around [0.00 0.90 -0.43] (reciprocal) or [0.45 0.90 -0.00] (direct)
;
