# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_stni007_p-1
_database_code_depnum_ccdc_archive 'CCDC 1492600'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_audit_creation_date             2016-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
Ru2Cl2(N1N2-dibutanoylhydrazine)(?6-p-cymene)2
;
_chemical_formula_moiety         'C26 H38 Cl2 N2 O2 Ru2, 2(C2 H6 O)'
_chemical_formula_sum            'C30 H50 Cl2 N2 O4 Ru2'
_chemical_formula_weight         775.76
_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'
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'

_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                   9.0536(4)
_cell_length_b                   9.0906(4)
_cell_length_c                   9.9218(4)
_cell_angle_alpha                88.9010(11)
_cell_angle_beta                 88.7726(11)
_cell_angle_gamma                85.6563(11)
_cell_volume                     813.93(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.082
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0657 before and 0.0339 after correction. 
The Ratio of minimum to maximum transmission is 0.9458. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24472
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.108
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4684
_reflns_number_total             4777
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.058
_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)+(0.0183P)²+0.4424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0390
_refine_special_details          
;
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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.86190(2) 0.24561(2) 0.49804(2) 0.00750(3) Uani 1 1 d . . . . .
Cl1 Cl 0.96709(3) 0.25585(3) 0.72054(2) 0.01383(5) Uani 1 1 d . . . . .
O1 O 1.07878(8) 0.22673(8) 0.43166(7) 0.01039(13) Uani 1 1 d . . . . .
N1 N 0.92320(9) 0.01873(9) 0.51534(8) 0.00858(15) Uani 1 1 d . . . . .
C1 C 1.14450(11) 0.09571(11) 0.44117(9) 0.00896(16) Uani 1 1 d . . . . .
C2 C 1.30315(11) 0.08214(11) 0.39210(11) 0.01198(18) Uani 1 1 d . . . . .
H2A H 1.3608 0.0097 0.4498 0.014 Uiso 1 1 calc R . . . .
H2B H 1.3459 0.1786 0.3998 0.014 Uiso 1 1 calc R . . . .
C3 C 1.31621(14) 0.03290(16) 0.24577(12) 0.0235(2) Uani 1 1 d . . . . .
H3A H 1.2724 -0.0618 0.2376 0.035 Uiso 1 1 calc GR . . . .
H3B H 1.4209 0.0218 0.2180 0.035 Uiso 1 1 calc GR . . . .
H3C H 1.2637 0.1071 0.1878 0.035 Uiso 1 1 calc GR . . . .
C4 C 0.76402(11) 0.28786(11) 0.30045(10) 0.01125(17) Uani 1 1 d . . . . .
C5 C 0.82144(11) 0.41917(11) 0.34760(10) 0.01217(18) Uani 1 1 d . . . . .
H5 H 0.8897 0.4680 0.2919 0.015 Uiso 1 1 calc R . . . .
C6 C 0.77982(12) 0.47867(11) 0.47469(11) 0.01269(18) Uani 1 1 d . . . . .
H6 H 0.8194 0.5668 0.5026 0.015 Uiso 1 1 calc R . . . .
C7 C 0.67876(11) 0.40696(12) 0.56097(11) 0.01287(18) Uani 1 1 d . . . . .
C8 C 0.61884(11) 0.27769(12) 0.51687(10) 0.01233(18) Uani 1 1 d . . . . .
H8 H 0.5488 0.2305 0.5720 0.015 Uiso 1 1 calc R . . . .
C9 C 0.66407(11) 0.21811(11) 0.38878(10) 0.01132(17) Uani 1 1 d . . . . .
H9 H 0.6260 0.1289 0.3618 0.014 Uiso 1 1 calc R . . . .
C10 C 0.80899(13) 0.21856(13) 0.16670(11) 0.0166(2) Uani 1 1 d . . . . .
H10 H 0.8259 0.1096 0.1823 0.020 Uiso 1 1 calc R . . . .
C11 C 0.68182(15) 0.24538(15) 0.06783(12) 0.0228(2) Uani 1 1 d . . . . .
H11A H 0.6626 0.3516 0.0511 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.5925 0.2052 0.1064 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.7090 0.1964 -0.0173 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.95180(15) 0.27357(17) 0.10556(12) 0.0264(3) Uani 1 1 d . . . . .
H12A H 1.0310 0.2600 0.1715 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.9354 0.3785 0.0815 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.9804 0.2175 0.0245 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.64227(14) 0.46488(14) 0.69949(12) 0.0211(2) Uani 1 1 d . . . . .
H13A H 0.7247 0.5182 0.7309 0.032 Uiso 1 1 calc GR . . . .
H13B H 0.6259 0.3823 0.7616 0.032 Uiso 1 1 calc GR . . . .
H13C H 0.5524 0.5319 0.6963 0.032 Uiso 1 1 calc GR . . . .
O2 O 0.31857(10) 0.15161(12) 0.73668(9) 0.02513(19) Uani 1 1 d . . . . .
H2 H 0.2345 0.1799 0.7075 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.31814(15) 0.16559(15) 0.88058(13) 0.0231(2) Uani 1 1 d . . . . .
H14A H 0.4120 0.1184 0.9158 0.028 Uiso 1 1 calc R . . . .
H14B H 0.2358 0.1124 0.9204 0.028 Uiso 1 1 calc R . . . .
C15 C 0.30109(15) 0.32417(14) 0.92413(13) 0.0235(2) Uani 1 1 d . . . . .
H15A H 0.3107 0.3281 1.0222 0.035 Uiso 1 1 calc GR . . . .
H15B H 0.2033 0.3683 0.8986 0.035 Uiso 1 1 calc GR . . . .
H15C H 0.3782 0.3791 0.8799 0.035 Uiso 1 1 calc GR . . . .


_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 Cl1 2.4290(3) . ?
Ru1 O1 2.0534(7) . ?
Ru1 N1 2.0996(8) . ?
Ru1 C4 2.1841(10) . ?
Ru1 C5 2.1673(10) . ?
Ru1 C6 2.2011(10) . ?
Ru1 C7 2.2165(10) . ?
Ru1 C8 2.2023(10) . ?
Ru1 C9 2.1465(10) . ?
O1 C1 1.2931(12) . ?
N1 N1 1.4340(16) 2_756 ?
N1 C1 1.3085(12) 2_756 ?
C1 N1 1.3085(12) 2_756 ?
C1 C2 1.5037(13) . ?
C2 C3 1.5270(16) . ?
C4 C5 1.4282(14) . ?
C4 C9 1.4214(14) . ?
C4 C10 1.5145(14) . ?
C5 C6 1.4141(15) . ?
C6 C7 1.4248(15) . ?
C7 C8 1.4119(15) . ?
C7 C13 1.5024(15) . ?
C8 C9 1.4306(14) . ?
C10 C11 1.5310(16) . ?
C10 C12 1.5305(17) . ?
O2 C14 1.4357(15) . ?
C14 C15 1.5087(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 Cl1 84.57(2) . . ?
O1 Ru1 N1 76.02(3) . . ?
O1 Ru1 C4 96.59(3) . . ?
O1 Ru1 C5 87.94(3) . . ?
O1 Ru1 C6 107.65(3) . . ?
O1 Ru1 C7 143.31(4) . . ?
O1 Ru1 C8 165.98(3) . . ?
O1 Ru1 C9 129.23(3) . . ?
N1 Ru1 Cl1 84.23(2) . . ?
N1 Ru1 C4 107.95(4) . . ?
N1 Ru1 C5 141.17(4) . . ?
N1 Ru1 C6 175.33(3) . . ?
N1 Ru1 C7 139.45(4) . . ?
N1 Ru1 C8 108.24(4) . . ?
N1 Ru1 C9 94.74(4) . . ?
C4 Ru1 Cl1 167.71(3) . . ?
C4 Ru1 C6 69.07(4) . . ?
C4 Ru1 C7 82.05(4) . . ?
C4 Ru1 C8 69.41(4) . . ?
C5 Ru1 Cl1 129.79(3) . . ?
C5 Ru1 C4 38.32(4) . . ?
C5 Ru1 C6 37.76(4) . . ?
C5 Ru1 C7 68.30(4) . . ?
C5 Ru1 C8 80.56(4) . . ?
C6 Ru1 Cl1 98.88(3) . . ?
C6 Ru1 C7 37.63(4) . . ?
C6 Ru1 C8 67.50(4) . . ?
C7 Ru1 Cl1 89.71(3) . . ?
C8 Ru1 Cl1 108.96(3) . . ?
C8 Ru1 C7 37.27(4) . . ?
C9 Ru1 Cl1 145.02(3) . . ?
C9 Ru1 C4 38.31(4) . . ?
C9 Ru1 C5 68.39(4) . . ?
C9 Ru1 C6 80.71(4) . . ?
C9 Ru1 C7 68.55(4) . . ?
C9 Ru1 C8 38.39(4) . . ?
C1 O1 Ru1 115.33(6) . . ?
N1 N1 Ru1 113.54(8) 2_756 . ?
C1 N1 Ru1 134.16(7) 2_756 . ?
C1 N1 N1 112.01(10) 2_756 2_756 ?
O1 C1 N1 122.78(9) . 2_756 ?
O1 C1 C2 115.21(8) . . ?
N1 C1 C2 121.95(9) 2_756 . ?
C1 C2 C3 111.56(9) . . ?
C5 C4 Ru1 70.21(6) . . ?
C5 C4 C10 123.56(9) . . ?
C9 C4 Ru1 69.41(6) . . ?
C9 C4 C5 116.60(9) . . ?
C9 C4 C10 119.78(9) . . ?
C10 C4 Ru1 128.85(7) . . ?
C4 C5 Ru1 71.47(6) . . ?
C6 C5 Ru1 72.41(6) . . ?
C6 C5 C4 122.02(9) . . ?
C5 C6 Ru1 69.82(6) . . ?
C5 C6 C7 120.23(9) . . ?
C7 C6 Ru1 71.77(6) . . ?
C6 C7 Ru1 70.60(6) . . ?
C6 C7 C13 120.11(10) . . ?
C8 C7 Ru1 70.82(6) . . ?
C8 C7 C6 119.18(9) . . ?
C8 C7 C13 120.65(10) . . ?
C13 C7 Ru1 128.37(7) . . ?
C7 C8 Ru1 71.92(6) . . ?
C7 C8 C9 119.69(9) . . ?
C9 C8 Ru1 68.70(6) . . ?
C4 C9 Ru1 72.28(6) . . ?
C4 C9 C8 122.24(9) . . ?
C8 C9 Ru1 72.92(6) . . ?
C4 C10 C11 109.44(9) . . ?
C4 C10 C12 113.46(10) . . ?
C12 C10 C11 110.37(10) . . ?
O2 C14 C15 112.66(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 Cl1 0.84 2.47 3.2572(9) 156.7 1_455

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 N1 2.73(12) . . . 2_756 ?
Ru1 O1 C1 C2 179.82(6) . . . . ?
Ru1 C4 C5 C6 -54.17(9) . . . . ?
Ru1 C4 C9 C8 55.52(9) . . . . ?
Ru1 C4 C10 C11 162.32(8) . . . . ?
Ru1 C4 C10 C12 -73.93(12) . . . . ?
Ru1 C5 C6 C7 -53.15(9) . . . . ?
Ru1 C6 C7 C8 -53.44(8) . . . . ?
Ru1 C6 C7 C13 123.82(9) . . . . ?
Ru1 C7 C8 C9 -51.24(8) . . . . ?
Ru1 C8 C9 C4 -55.23(9) . . . . ?
O1 C1 C2 C3 -94.86(11) . . . . ?
N1 C1 C2 C3 82.27(12) 2_756 . . . ?
C4 C5 C6 Ru1 53.75(9) . . . . ?
C4 C5 C6 C7 0.60(15) . . . . ?
C5 C4 C9 Ru1 -53.65(8) . . . . ?
C5 C4 C9 C8 1.87(14) . . . . ?
C5 C4 C10 C11 -106.96(12) . . . . ?
C5 C4 C10 C12 16.79(15) . . . . ?
C5 C6 C7 Ru1 52.25(9) . . . . ?
C5 C6 C7 C8 -1.19(15) . . . . ?
C5 C6 C7 C13 176.07(10) . . . . ?
C6 C7 C8 Ru1 53.34(8) . . . . ?
C6 C7 C8 C9 2.10(15) . . . . ?
C7 C8 C9 Ru1 52.71(9) . . . . ?
C7 C8 C9 C4 -2.52(15) . . . . ?
C9 C4 C5 Ru1 53.26(8) . . . . ?
C9 C4 C5 C6 -0.91(14) . . . . ?
C9 C4 C10 C11 75.72(12) . . . . ?
C9 C4 C10 C12 -160.54(10) . . . . ?
C10 C4 C5 Ru1 -124.14(10) . . . . ?
C10 C4 C5 C6 -178.31(10) . . . . ?
C10 C4 C9 Ru1 123.85(9) . . . . ?
C10 C4 C9 C8 179.37(9) . . . . ?
C13 C7 C8 Ru1 -123.91(10) . . . . ?
C13 C7 C8 C9 -175.14(9) . . . . ?

####################################################################### 
# 
# 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_sagrbah_p-1
_database_code_depnum_ccdc_archive 'CCDC 1492602'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_audit_creation_date             2016-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
Ru2Cl2(N1N2-dibutanoylhydrazine)(?6-p-cymene)2 
;
_chemical_formula_moiety         'C28 H42 Cl2 N2 O2 Ru2, C10 H14 Cl2 Ru'
_chemical_formula_sum            'C38 H56 Cl4 N2 O2 Ru3'
_chemical_formula_weight         1017.85
_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'
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'

_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                   9.9160(4)
_cell_length_b                   12.3781(5)
_cell_length_c                   16.9971(7)
_cell_angle_alpha                76.1322(15)
_cell_angle_beta                 78.3310(15)
_cell_angle_gamma                88.3137(16)
_cell_volume                     1983.18(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.050
_cell_measurement_theta_min      2.631
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0608 before and 0.0419 after correction. 
The Ratio of minimum to maximum transmission is 0.9349. 
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.055
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.260
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6673
_reflns_number_total             7252
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0253P)²+1.7685P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0513
_refine_special_details          
;
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.a Ternary CH refined with riding coordinates:
 C12A(H12A), C12B(H12B), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C2B(H2BA,H2BB), C3B(H3BA,H3BB)
2.c Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C7B(H7B), C8B(H8B), C10B(H10B),
 C11B(H11B), C17(H17), C18(H18), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,
 H15B,H15C), C4B(H4BA,H4BB,H4BC), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F),
 C15B(H15D,H15E,H15F), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ru1A Ru 0.41155(2) 0.21016(2) 0.45523(2) 0.01130(5) Uani 1 1 d . . . . .
Cl1A Cl 0.35112(6) 0.12770(4) 0.35137(3) 0.02043(11) Uani 1 1 d . . . . .
O1A O 0.61239(15) 0.20267(12) 0.39294(9) 0.0162(3) Uani 1 1 d . . . . .
N1A N 0.43690(17) 0.35483(14) 0.35868(10) 0.0121(3) Uani 1 1 d . . . . .
C1A C 0.6483(2) 0.28118(17) 0.32741(13) 0.0160(4) Uani 1 1 d . . . . .
C2A C 0.7915(2) 0.27795(19) 0.27663(14) 0.0228(5) Uani 1 1 d . . . . .
H2AA H 0.7843 0.2526 0.2266 0.027 Uiso 1 1 calc R . . . .
H2AB H 0.8307 0.3546 0.2581 0.027 Uiso 1 1 calc R . . . .
C3A C 0.8900(3) 0.2039(2) 0.32063(16) 0.0340(6) Uani 1 1 d . . . . .
H3AA H 0.8536 0.1264 0.3381 0.041 Uiso 1 1 calc R . . . .
H3AB H 0.8984 0.2283 0.3708 0.041 Uiso 1 1 calc R . . . .
C4A C 1.0317(3) 0.2080(3) 0.26444(18) 0.0476(8) Uani 1 1 d . . . . .
H4AA H 1.0942 0.1596 0.2944 0.071 Uiso 1 1 calc GR . . . .
H4AB H 1.0682 0.2846 0.2475 0.071 Uiso 1 1 calc GR . . . .
H4AC H 1.0238 0.1822 0.2153 0.071 Uiso 1 1 calc GR . . . .
C6A C 0.4747(2) 0.22673(18) 0.56873(12) 0.0168(4) Uani 1 1 d . . . . .
C7A C 0.3585(2) 0.29212(17) 0.55666(12) 0.0161(4) Uani 1 1 d . . . . .
H7A H 0.3624 0.3692 0.5552 0.019 Uiso 1 1 calc R . . . .
C8A C 0.2358(2) 0.24556(17) 0.54655(12) 0.0169(4) Uani 1 1 d . . . . .
H8A H 0.1583 0.2914 0.5405 0.020 Uiso 1 1 calc R . . . .
C9A C 0.2270(2) 0.13267(18) 0.54538(13) 0.0178(4) Uani 1 1 d . . . . .
C10A C 0.3433(2) 0.06518(17) 0.55845(13) 0.0179(5) Uani 1 1 d . . . . .
H10A H 0.3394 -0.0117 0.5595 0.021 Uiso 1 1 calc R . . . .
C11A C 0.4633(2) 0.11121(17) 0.56982(12) 0.0167(4) Uani 1 1 d . . . . .
H11A H 0.5393 0.0645 0.5785 0.020 Uiso 1 1 calc R . . . .
C12A C 0.6060(2) 0.27758(19) 0.57845(14) 0.0227(5) Uani 1 1 d . . . . .
H12A H 0.5881 0.2900 0.6356 0.027 Uiso 1 1 calc R . . . .
C13A C 0.6401(3) 0.3911(2) 0.51941(17) 0.0339(6) Uani 1 1 d . . . . .
H13A H 0.5703 0.4442 0.5345 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.6413 0.3855 0.4627 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.7308 0.4167 0.5229 0.051 Uiso 1 1 calc GR . . . .
C14A C 0.7292(2) 0.2008(2) 0.57239(16) 0.0313(6) Uani 1 1 d . . . . .
H14A H 0.7507 0.1861 0.5171 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.7070 0.1305 0.6140 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.8091 0.2366 0.5821 0.047 Uiso 1 1 calc GR . . . .
C15A C 0.1013(2) 0.0856(2) 0.52820(15) 0.0264(5) Uani 1 1 d . . . . .
H15A H 0.1289 0.0304 0.4954 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.0522 0.1456 0.4973 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.0407 0.0499 0.5806 0.040 Uiso 1 1 calc GR . . . .
Ru1B Ru 0.58335(2) 0.49370(2) 0.19762(2) 0.01074(5) Uani 1 1 d . . . . .
Cl1B Cl 0.67476(5) 0.60311(4) 0.27529(3) 0.01871(11) Uani 1 1 d . . . . .
O1B O 0.39255(14) 0.51348(11) 0.26768(8) 0.0143(3) Uani 1 1 d . . . . .
N1B N 0.56813(17) 0.36289(14) 0.30344(10) 0.0141(4) Uani 1 1 d . . . . .
C1B C 0.3551(2) 0.43415(17) 0.33292(12) 0.0134(4) Uani 1 1 d . . . . .
C2B C 0.2071(2) 0.43137(19) 0.37700(13) 0.0193(5) Uani 1 1 d . . . . .
H2BA H 0.2040 0.4461 0.4321 0.023 Uiso 1 1 calc R . . . .
H2BB H 0.1686 0.3555 0.3860 0.023 Uiso 1 1 calc R . . . .
C3B C 0.1166(2) 0.5136(2) 0.33216(16) 0.0343(6) Uani 1 1 d . . . . .
H3BA H 0.1211 0.5011 0.2763 0.041 Uiso 1 1 calc R . . . .
H3BB H 0.1512 0.5901 0.3255 0.041 Uiso 1 1 calc R . . . .
C4B C -0.0327(3) 0.5023(3) 0.37901(17) 0.0383(7) Uani 1 1 d . . . . .
H4BA H -0.0391 0.5241 0.4314 0.058 Uiso 1 1 calc GR . . . .
H4BB H -0.0645 0.4248 0.3903 0.058 Uiso 1 1 calc GR . . . .
H4BC H -0.0905 0.5506 0.3455 0.058 Uiso 1 1 calc GR . . . .
C6B C 0.7394(2) 0.56771(17) 0.08507(12) 0.0155(4) Uani 1 1 d . . . . .
C7B C 0.7460(2) 0.45050(17) 0.10164(12) 0.0156(4) Uani 1 1 d . . . . .
H7B H 0.8324 0.4158 0.1036 0.019 Uiso 1 1 calc R . . . .
C8B C 0.6255(2) 0.38369(17) 0.11536(12) 0.0168(4) Uani 1 1 d . . . . .
H8B H 0.6327 0.3050 0.1286 0.020 Uiso 1 1 calc R . . . .
C9B C 0.4955(2) 0.43064(18) 0.10987(12) 0.0174(4) Uani 1 1 d . . . . .
C10B C 0.4906(2) 0.54995(18) 0.09083(12) 0.0173(4) Uani 1 1 d . . . . .
H10B H 0.4049 0.5847 0.0860 0.021 Uiso 1 1 calc R . . . .
C11B C 0.6079(2) 0.61696(17) 0.07908(12) 0.0162(4) Uani 1 1 d . . . . .
H11B H 0.6003 0.6956 0.0670 0.019 Uiso 1 1 calc R . . . .
C12B C 0.8631(2) 0.64244(18) 0.07540(14) 0.0201(5) Uani 1 1 d . . . . .
H12B H 0.8340 0.6970 0.1101 0.024 Uiso 1 1 calc R . . . .
C13B C 0.9861(2) 0.5805(2) 0.10492(16) 0.0280(5) Uani 1 1 d . . . . .
H13D H 1.0165 0.5253 0.0726 0.042 Uiso 1 1 calc GR . . . .
H13E H 0.9590 0.5428 0.1636 0.042 Uiso 1 1 calc GR . . . .
H13F H 1.0616 0.6336 0.0975 0.042 Uiso 1 1 calc GR . . . .
C14B C 0.9049(2) 0.70934(19) -0.01488(14) 0.0248(5) Uani 1 1 d . . . . .
H14D H 0.8285 0.7562 -0.0302 0.037 Uiso 1 1 calc GR . . . .
H14E H 0.9272 0.6580 -0.0513 0.037 Uiso 1 1 calc GR . . . .
H14F H 0.9857 0.7565 -0.0207 0.037 Uiso 1 1 calc GR . . . .
C15B C 0.3674(2) 0.3590(2) 0.13053(14) 0.0249(5) Uani 1 1 d . . . . .
H15D H 0.2862 0.4060 0.1337 0.037 Uiso 1 1 calc GR . . . .
H15E H 0.3636 0.3058 0.1839 0.037 Uiso 1 1 calc GR . . . .
H15F H 0.3688 0.3184 0.0874 0.037 Uiso 1 1 calc GR . . . .
Ru2 Ru 0.39343(2) 0.91823(2) 0.09537(2) 0.01324(5) Uani 1 1 d . . . . .
Cl2 Cl 0.33359(6) 0.80365(4) 0.01080(3) 0.02150(12) Uani 1 1 d . . . . .
Cl3 Cl 0.62966(5) 0.92219(4) 0.01740(3) 0.01764(11) Uani 1 1 d . . . . .
C16 C 0.2053(2) 0.87557(18) 0.18790(13) 0.0197(5) Uani 1 1 d . . . . .
C17 C 0.2429(2) 0.98809(18) 0.17796(13) 0.0185(5) Uani 1 1 d . . . . .
H17 H 0.1777 1.0443 0.1659 0.022 Uiso 1 1 calc R . . . .
C18 C 0.3758(2) 1.01942(18) 0.18551(13) 0.0201(5) Uani 1 1 d . . . . .
H18 H 0.3972 1.0957 0.1791 0.024 Uiso 1 1 calc R . . . .
C19 C 0.4756(2) 0.9391(2) 0.20227(13) 0.0230(5) Uani 1 1 d . . . . .
C20 C 0.4398(2) 0.8250(2) 0.21115(13) 0.0254(5) Uani 1 1 d . . . . .
H20 H 0.5063 0.7692 0.2213 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3079(3) 0.79435(19) 0.20507(13) 0.0240(5) Uani 1 1 d . . . . .
H21 H 0.2862 0.7179 0.2125 0.029 Uiso 1 1 calc R . . . .
C22 C 0.0655(2) 0.8422(2) 0.17837(15) 0.0280(5) Uani 1 1 d . . . . .
H22 H 0.0750 0.7688 0.1630 0.034 Uiso 1 1 calc R . . . .
C23 C 0.0079(3) 0.9232(3) 0.11140(16) 0.0371(6) Uani 1 1 d . . . . .
H23A H 0.0752 0.9356 0.0591 0.056 Uiso 1 1 calc GR . . . .
H23B H -0.0110 0.9941 0.1273 0.056 Uiso 1 1 calc GR . . . .
H23C H -0.0777 0.8921 0.1047 0.056 Uiso 1 1 calc GR . . . .
C24 C -0.0342(3) 0.8246(2) 0.26273(16) 0.0378(6) Uani 1 1 d . . . . .
H24A H -0.0525 0.8965 0.2771 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.0073 0.7749 0.3052 0.057 Uiso 1 1 calc GR . . . .
H24C H -0.1208 0.7912 0.2596 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.6179(3) 0.9743(3) 0.20520(16) 0.0367(6) Uani 1 1 d . . . . .
H25A H 0.6513 1.0359 0.1574 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.6799 0.9114 0.2039 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.6152 0.9987 0.2563 0.055 Uiso 1 1 calc GR . . . .


_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
Ru1A Cl1A 2.4178(5) . ?
Ru1A O1A 2.0685(14) . ?
Ru1A N1A 2.1009(16) . ?
Ru1A C6A 2.201(2) . ?
Ru1A C7A 2.172(2) . ?
Ru1A C8A 2.196(2) . ?
Ru1A C9A 2.210(2) . ?
Ru1A C10A 2.200(2) . ?
Ru1A C11A 2.186(2) . ?
O1A C1A 1.286(3) . ?
N1A N1B 1.433(2) . ?
N1A C1B 1.306(3) . ?
C1A C2A 1.509(3) . ?
C1A N1B 1.307(3) . ?
C2A C3A 1.506(3) . ?
C3A C4A 1.525(3) . ?
C6A C7A 1.409(3) . ?
C6A C11A 1.433(3) . ?
C6A C12A 1.517(3) . ?
C7A C8A 1.420(3) . ?
C8A C9A 1.408(3) . ?
C9A C10A 1.427(3) . ?
C9A C15A 1.500(3) . ?
C10A C11A 1.401(3) . ?
C12A C13A 1.520(3) . ?
C12A C14A 1.528(3) . ?
Ru1B Cl1B 2.4109(5) . ?
Ru1B O1B 2.0637(14) . ?
Ru1B N1B 2.0948(17) . ?
Ru1B C6B 2.222(2) . ?
Ru1B C7B 2.203(2) . ?
Ru1B C8B 2.151(2) . ?
Ru1B C9B 2.172(2) . ?
Ru1B C10B 2.158(2) . ?
Ru1B C11B 2.1901(19) . ?
O1B C1B 1.290(2) . ?
C1B C2B 1.504(3) . ?
C2B C3B 1.508(3) . ?
C3B C4B 1.526(3) . ?
C6B C7B 1.412(3) . ?
C6B C11B 1.435(3) . ?
C6B C12B 1.516(3) . ?
C7B C8B 1.421(3) . ?
C8B C9B 1.409(3) . ?
C9B C10B 1.436(3) . ?
C9B C15B 1.504(3) . ?
C10B C11B 1.402(3) . ?
C12B C13B 1.528(3) . ?
C12B C14B 1.538(3) . ?
Ru2 Cl2 2.4087(5) . ?
Ru2 Cl3 2.4422(5) 2_675 ?
Ru2 Cl3 2.4425(5) . ?
Ru2 C16 2.169(2) . ?
Ru2 C17 2.146(2) . ?
Ru2 C18 2.178(2) . ?
Ru2 C19 2.207(2) . ?
Ru2 C20 2.159(2) . ?
Ru2 C21 2.148(2) . ?
Cl3 Ru2 2.4422(5) 2_675 ?
C16 C17 1.414(3) . ?
C16 C21 1.432(3) . ?
C16 C22 1.508(3) . ?
C17 C18 1.423(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.432(3) . ?
C19 C25 1.502(3) . ?
C20 C21 1.402(4) . ?
C22 C23 1.520(4) . ?
C22 C24 1.539(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Ru1A Cl1A 85.09(4) . . ?
O1A Ru1A N1A 76.11(6) . . ?
O1A Ru1A C6A 93.22(7) . . ?
O1A Ru1A C7A 122.20(7) . . ?
O1A Ru1A C8A 160.06(7) . . ?
O1A Ru1A C9A 151.35(7) . . ?
O1A Ru1A C10A 114.32(7) . . ?
O1A Ru1A C11A 90.73(7) . . ?
N1A Ru1A Cl1A 82.85(5) . . ?
N1A Ru1A C6A 115.21(7) . . ?
N1A Ru1A C7A 97.07(7) . . ?
N1A Ru1A C8A 104.28(7) . . ?
N1A Ru1A C9A 131.49(7) . . ?
N1A Ru1A C10A 169.18(7) . . ?
N1A Ru1A C11A 150.46(7) . . ?
C6A Ru1A Cl1A 160.96(6) . . ?
C6A Ru1A C9A 81.78(8) . . ?
C7A Ru1A Cl1A 152.03(6) . . ?
C7A Ru1A C6A 37.60(8) . . ?
C7A Ru1A C8A 37.92(8) . . ?
C7A Ru1A C9A 68.41(8) . . ?
C7A Ru1A C10A 80.00(8) . . ?
C7A Ru1A C11A 67.48(8) . . ?
C8A Ru1A Cl1A 114.83(6) . . ?
C8A Ru1A C6A 68.32(8) . . ?
C8A Ru1A C9A 37.27(8) . . ?
C8A Ru1A C10A 67.03(8) . . ?
C9A Ru1A Cl1A 90.63(6) . . ?
C10A Ru1A Cl1A 94.84(6) . . ?
C10A Ru1A C6A 68.55(8) . . ?
C10A Ru1A C9A 37.76(8) . . ?
C11A Ru1A Cl1A 122.84(6) . . ?
C11A Ru1A C6A 38.13(8) . . ?
C11A Ru1A C8A 79.38(8) . . ?
C11A Ru1A C9A 67.97(8) . . ?
C11A Ru1A C10A 37.26(8) . . ?
C1A O1A Ru1A 114.63(13) . . ?
N1B N1A Ru1A 113.37(12) . . ?
C1B N1A Ru1A 134.14(14) . . ?
C1B N1A N1B 112.10(16) . . ?
O1A C1A C2A 117.51(18) . . ?
O1A C1A N1B 123.44(19) . . ?
N1B C1A C2A 119.05(18) . . ?
C3A C2A C1A 115.13(19) . . ?
C2A C3A C4A 110.9(2) . . ?
C7A C6A Ru1A 70.10(12) . . ?
C7A C6A C11A 116.8(2) . . ?
C7A C6A C12A 121.15(19) . . ?
C11A C6A Ru1A 70.40(11) . . ?
C11A C6A C12A 122.1(2) . . ?
C12A C6A Ru1A 129.21(14) . . ?
C6A C7A Ru1A 72.29(12) . . ?
C6A C7A C8A 121.55(19) . . ?
C8A C7A Ru1A 71.97(12) . . ?
C7A C8A Ru1A 70.11(12) . . ?
C9A C8A Ru1A 71.87(12) . . ?
C9A C8A C7A 121.2(2) . . ?
C8A C9A Ru1A 70.86(12) . . ?
C8A C9A C10A 117.8(2) . . ?
C8A C9A C15A 121.2(2) . . ?
C10A C9A Ru1A 70.74(12) . . ?
C10A C9A C15A 121.0(2) . . ?
C15A C9A Ru1A 127.86(15) . . ?
C9A C10A Ru1A 71.50(12) . . ?
C11A C10A Ru1A 70.86(12) . . ?
C11A C10A C9A 120.67(19) . . ?
C6A C11A Ru1A 71.47(11) . . ?
C10A C11A Ru1A 71.89(12) . . ?
C10A C11A C6A 121.9(2) . . ?
C6A C12A C13A 112.18(19) . . ?
C6A C12A C14A 113.44(19) . . ?
C13A C12A C14A 111.2(2) . . ?
O1B Ru1B Cl1B 86.58(4) . . ?
O1B Ru1B N1B 76.09(6) . . ?
O1B Ru1B C6B 145.23(7) . . ?
O1B Ru1B C7B 161.85(7) . . ?
O1B Ru1B C8B 124.98(7) . . ?
O1B Ru1B C9B 92.95(7) . . ?
O1B Ru1B C10B 86.53(7) . . ?
O1B Ru1B C11B 108.35(7) . . ?
N1B Ru1B Cl1B 85.95(5) . . ?
N1B Ru1B C6B 138.32(7) . . ?
N1B Ru1B C7B 106.98(7) . . ?
N1B Ru1B C8B 93.02(7) . . ?
N1B Ru1B C9B 106.23(7) . . ?
N1B Ru1B C10B 140.47(8) . . ?
N1B Ru1B C11B 173.67(7) . . ?
C6B Ru1B Cl1B 90.69(6) . . ?
C7B Ru1B Cl1B 111.35(6) . . ?
C7B Ru1B C6B 37.22(8) . . ?
C8B Ru1B Cl1B 147.24(6) . . ?
C8B Ru1B C6B 68.64(8) . . ?
C8B Ru1B C7B 38.08(8) . . ?
C8B Ru1B C9B 38.05(8) . . ?
C8B Ru1B C10B 68.30(8) . . ?
C8B Ru1B C11B 80.75(8) . . ?
C9B Ru1B Cl1B 167.35(6) . . ?
C9B Ru1B C6B 82.48(8) . . ?
C9B Ru1B C7B 68.93(8) . . ?
C9B Ru1B C11B 69.44(8) . . ?
C10B Ru1B Cl1B 128.69(6) . . ?
C10B Ru1B C6B 68.43(8) . . ?
C10B Ru1B C7B 80.02(8) . . ?
C10B Ru1B C9B 38.73(8) . . ?
C10B Ru1B C11B 37.61(8) . . ?
C11B Ru1B Cl1B 98.69(6) . . ?
C11B Ru1B C6B 37.95(8) . . ?
C11B Ru1B C7B 67.36(8) . . ?
C1B O1B Ru1B 114.54(12) . . ?
N1A N1B Ru1B 113.56(12) . . ?
C1A N1B N1A 112.24(17) . . ?
C1A N1B Ru1B 133.94(14) . . ?
N1A C1B C2B 119.74(18) . . ?
O1B C1B N1A 123.13(18) . . ?
O1B C1B C2B 117.02(17) . . ?
C1B C2B C3B 114.70(18) . . ?
C2B C3B C4B 111.5(2) . . ?
C7B C6B Ru1B 70.63(11) . . ?
C7B C6B C11B 117.65(19) . . ?
C7B C6B C12B 123.17(19) . . ?
C11B C6B Ru1B 69.80(11) . . ?
C11B C6B C12B 119.17(18) . . ?
C12B C6B Ru1B 129.62(14) . . ?
C6B C7B Ru1B 72.15(12) . . ?
C6B C7B C8B 121.05(19) . . ?
C8B C7B Ru1B 68.99(11) . . ?
C7B C8B Ru1B 72.93(12) . . ?
C9B C8B Ru1B 71.77(12) . . ?
C9B C8B C7B 122.01(19) . . ?
C8B C9B Ru1B 70.17(12) . . ?
C8B C9B C10B 116.47(19) . . ?
C8B C9B C15B 121.3(2) . . ?
C10B C9B Ru1B 70.13(12) . . ?
C10B C9B C15B 122.0(2) . . ?
C15B C9B Ru1B 125.58(15) . . ?
C9B C10B Ru1B 71.14(12) . . ?
C11B C10B Ru1B 72.43(12) . . ?
C11B C10B C9B 122.2(2) . . ?
C6B C11B Ru1B 72.25(11) . . ?
C10B C11B Ru1B 69.97(11) . . ?
C10B C11B C6B 120.57(19) . . ?
C6B C12B C13B 113.79(18) . . ?
C6B C12B C14B 110.07(18) . . ?
C13B C12B C14B 110.78(18) . . ?
Cl2 Ru2 Cl3 87.482(19) . . ?
Cl2 Ru2 Cl3 86.762(19) . 2_675 ?
Cl3 Ru2 Cl3 82.878(18) 2_675 . ?
C16 Ru2 Cl2 93.47(6) . . ?
C16 Ru2 Cl3 163.80(6) . . ?
C16 Ru2 Cl3 113.32(6) . 2_675 ?
C16 Ru2 C18 69.52(8) . . ?
C16 Ru2 C19 82.62(8) . . ?
C17 Ru2 Cl2 123.08(6) . . ?
C17 Ru2 Cl3 148.11(6) . . ?
C17 Ru2 Cl3 89.48(6) . 2_675 ?
C17 Ru2 C16 38.26(8) . . ?
C17 Ru2 C18 38.41(8) . . ?
C17 Ru2 C19 68.79(8) . . ?
C17 Ru2 C20 81.36(8) . . ?
C17 Ru2 C21 68.76(8) . . ?
C18 Ru2 Cl2 161.46(6) . . ?
C18 Ru2 Cl3 110.93(6) . . ?
C18 Ru2 Cl3 93.17(6) . 2_675 ?
C18 Ru2 C19 37.34(8) . . ?
C19 Ru2 Cl2 151.30(6) . . ?
C19 Ru2 Cl3 88.78(6) . . ?
C19 Ru2 Cl3 120.96(6) . 2_675 ?
C20 Ru2 Cl2 113.87(7) . . ?
C20 Ru2 Cl3 159.22(7) . 2_675 ?
C20 Ru2 Cl3 95.09(6) . . ?
C20 Ru2 C16 69.73(9) . . ?
C20 Ru2 C18 68.14(9) . . ?
C20 Ru2 C19 38.27(9) . . ?
C21 Ru2 Cl2 90.26(7) . . ?
C21 Ru2 Cl3 151.70(7) . 2_675 ?
C21 Ru2 Cl3 125.14(7) . . ?
C21 Ru2 C16 38.75(9) . . ?
C21 Ru2 C18 81.03(8) . . ?
C21 Ru2 C19 68.96(9) . . ?
C21 Ru2 C20 38.00(9) . . ?
Ru2 Cl3 Ru2 97.121(18) 2_675 . ?
C17 C16 Ru2 69.97(12) . . ?
C17 C16 C21 116.8(2) . . ?
C17 C16 C22 122.0(2) . . ?
C21 C16 Ru2 69.81(12) . . ?
C21 C16 C22 121.2(2) . . ?
C22 C16 Ru2 129.44(15) . . ?
C16 C17 Ru2 71.77(12) . . ?
C16 C17 C18 121.8(2) . . ?
C18 C17 Ru2 72.03(12) . . ?
C17 C18 Ru2 69.55(12) . . ?
C19 C18 Ru2 72.42(13) . . ?
C19 C18 C17 120.9(2) . . ?
C18 C19 Ru2 70.24(12) . . ?
C18 C19 C20 118.0(2) . . ?
C18 C19 C25 120.1(2) . . ?
C20 C19 Ru2 69.08(13) . . ?
C20 C19 C25 121.8(2) . . ?
C25 C19 Ru2 129.16(16) . . ?
C19 C20 Ru2 72.65(12) . . ?
C21 C20 Ru2 70.56(13) . . ?
C21 C20 C19 120.9(2) . . ?
C16 C21 Ru2 71.44(12) . . ?
C20 C21 Ru2 71.44(13) . . ?
C20 C21 C16 121.6(2) . . ?
C16 C22 C23 114.2(2) . . ?
C16 C22 C24 108.7(2) . . ?
C23 C22 C24 111.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A O1A C1A C2A -177.21(15) . . . . ?
Ru1A O1A C1A N1B 3.3(3) . . . . ?
Ru1A N1A N1B C1A -3.7(2) . . . . ?
Ru1A N1A N1B Ru1B 171.33(7) . . . . ?
Ru1A N1A C1B O1B -175.85(14) . . . . ?
Ru1A N1A C1B C2B 0.2(3) . . . . ?
Ru1A C6A C7A C8A 54.74(17) . . . . ?
Ru1A C6A C11A C10A -53.47(18) . . . . ?
Ru1A C6A C12A C13A 48.2(3) . . . . ?
Ru1A C6A C12A C14A -78.8(2) . . . . ?
Ru1A C7A C8A C9A 52.70(18) . . . . ?
Ru1A C8A C9A C10A 54.70(17) . . . . ?
Ru1A C8A C9A C15A -123.3(2) . . . . ?
Ru1A C9A C10A C11A 53.10(17) . . . . ?
Ru1A C10A C11A C6A 53.28(17) . . . . ?
O1A C1A C2A C3A -17.4(3) . . . . ?
O1A C1A N1B N1A 0.3(3) . . . . ?
O1A C1A N1B Ru1B -173.32(15) . . . . ?
N1A C1B C2B C3B -168.4(2) . . . . ?
C1A C2A C3A C4A -179.2(2) . . . . ?
C2A C1A N1B N1A -179.18(18) . . . . ?
C2A C1A N1B Ru1B 7.2(3) . . . . ?
C6A C7A C8A Ru1A -54.89(17) . . . . ?
C6A C7A C8A C9A -2.2(3) . . . . ?
C7A C6A C11A Ru1A 54.24(16) . . . . ?
C7A C6A C11A C10A 0.8(3) . . . . ?
C7A C6A C12A C13A -40.7(3) . . . . ?
C7A C6A C12A C14A -167.65(19) . . . . ?
C7A C8A C9A Ru1A -51.91(17) . . . . ?
C7A C8A C9A C10A 2.8(3) . . . . ?
C7A C8A C9A C15A -175.23(19) . . . . ?
C8A C9A C10A Ru1A -54.76(17) . . . . ?
C8A C9A C10A C11A -1.7(3) . . . . ?
C9A C10A C11A Ru1A -53.39(17) . . . . ?
C9A C10A C11A C6A -0.1(3) . . . . ?
C11A C6A C7A Ru1A -54.38(16) . . . . ?
C11A C6A C7A C8A 0.4(3) . . . . ?
C11A C6A C12A C13A 138.2(2) . . . . ?
C11A C6A C12A C14A 11.2(3) . . . . ?
C12A C6A C7A Ru1A 124.52(19) . . . . ?
C12A C6A C7A C8A 179.26(19) . . . . ?
C12A C6A C11A Ru1A -124.66(19) . . . . ?
C12A C6A C11A C10A -178.13(19) . . . . ?
C15A C9A C10A Ru1A 123.26(19) . . . . ?
C15A C9A C10A C11A 176.4(2) . . . . ?
Ru1B O1B C1B N1A 8.2(2) . . . . ?
Ru1B O1B C1B C2B -167.97(14) . . . . ?
Ru1B C6B C7B C8B 50.70(17) . . . . ?
Ru1B C6B C11B C10B -52.64(17) . . . . ?
Ru1B C6B C12B C13B 77.9(2) . . . . ?
Ru1B C6B C12B C14B -157.13(15) . . . . ?
Ru1B C7B C8B C9B 54.70(18) . . . . ?
Ru1B C8B C9B C10B 54.33(16) . . . . ?
Ru1B C8B C9B C15B -120.31(19) . . . . ?
Ru1B C9B C10B C11B 53.69(18) . . . . ?
Ru1B C10B C11B C6B 53.68(17) . . . . ?
O1B C1B C2B C3B 7.9(3) . . . . ?
N1B N1A C1B O1B -3.7(3) . . . . ?
N1B N1A C1B C2B 172.36(17) . . . . ?
N1B C1A C2A C3A 162.1(2) . . . . ?
C1B N1A N1B C1A -177.53(17) . . . . ?
C1B N1A N1B Ru1B -2.5(2) . . . . ?
C1B C2B C3B C4B 177.6(2) . . . . ?
C6B C7B C8B Ru1B -52.10(18) . . . . ?
C6B C7B C8B C9B 2.6(3) . . . . ?
C7B C6B C11B Ru1B 53.72(16) . . . . ?
C7B C6B C11B C10B 1.1(3) . . . . ?
C7B C6B C12B C13B -13.7(3) . . . . ?
C7B C6B C12B C14B 111.3(2) . . . . ?
C7B C8B C9B Ru1B -55.22(18) . . . . ?
C7B C8B C9B C10B -0.9(3) . . . . ?
C7B C8B C9B C15B -175.53(19) . . . . ?
C8B C9B C10B Ru1B -54.35(16) . . . . ?
C8B C9B C10B C11B -0.7(3) . . . . ?
C9B C10B C11B Ru1B -53.12(18) . . . . ?
C9B C10B C11B C6B 0.6(3) . . . . ?
C11B C6B C7B Ru1B -53.32(16) . . . . ?
C11B C6B C7B C8B -2.6(3) . . . . ?
C11B C6B C12B C13B 164.92(19) . . . . ?
C11B C6B C12B C14B -70.1(2) . . . . ?
C12B C6B C7B Ru1B 125.29(19) . . . . ?
C12B C6B C7B C8B 175.99(19) . . . . ?
C12B C6B C11B Ru1B -124.95(18) . . . . ?
C12B C6B C11B C10B -177.58(19) . . . . ?
C15B C9B C10B Ru1B 120.2(2) . . . . ?
C15B C9B C10B C11B 173.94(19) . . . . ?
Ru2 C16 C17 C18 -54.12(18) . . . . ?
Ru2 C16 C21 C20 53.06(19) . . . . ?
Ru2 C16 C22 C23 -53.3(3) . . . . ?
Ru2 C16 C22 C24 -178.07(17) . . . . ?
Ru2 C17 C18 C19 -53.22(18) . . . . ?
Ru2 C18 C19 C20 -51.67(17) . . . . ?
Ru2 C18 C19 C25 124.6(2) . . . . ?
Ru2 C19 C20 C21 -53.60(19) . . . . ?
Ru2 C20 C21 C16 -53.06(18) . . . . ?
C16 C17 C18 Ru2 54.00(18) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C16 C21 Ru2 -53.51(17) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
C17 C16 C22 C23 36.2(3) . . . . ?
C17 C16 C22 C24 -88.6(3) . . . . ?
C17 C18 C19 Ru2 51.93(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C19 C25 176.5(2) . . . . ?
C18 C19 C20 Ru2 52.22(17) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C19 C20 C21 Ru2 54.56(18) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C21 C16 C17 Ru2 53.43(17) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
C21 C16 C22 C23 -141.9(2) . . . . ?
C21 C16 C22 C24 93.3(3) . . . . ?
C22 C16 C17 Ru2 -124.7(2) . . . . ?
C22 C16 C17 C18 -178.84(19) . . . . ?
C22 C16 C21 Ru2 124.66(19) . . . . ?
C22 C16 C21 C20 177.7(2) . . . . ?
C25 C19 C20 Ru2 -123.9(2) . . . . ?
C25 C19 C20 C21 -177.5(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_mo_sagrvahy4_p-1
_database_code_depnum_ccdc_archive 'CCDC 1492599'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_audit_creation_date             2016-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
Ru2Cl2(N1N2-dipentanoylhydrazine)(?6-p-cymene)2
;
_chemical_formula_moiety         'C30 H46 Cl2 N2 O2 Ru2, 2(H2 O)'
_chemical_formula_sum            'C30 H50 Cl2 N2 O4 Ru2'
_chemical_formula_weight         775.76
_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'
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'

_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                   9.6072(5)
_cell_length_b                   9.7722(5)
_cell_length_c                   17.7727(8)
_cell_angle_alpha                95.264(2)
_cell_angle_beta                 90.7653(18)
_cell_angle_gamma                93.160(2)
_cell_volume                     1658.71(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.061
_cell_measurement_theta_min      2.434
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.9508.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.067
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.095
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8114
_reflns_number_total             9735
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.896
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.060
_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)+(0.0235P)²+3.9441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          
;
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, All O(H,H) groups
2. Restrained distances
 H2AC-Cl1B
 2.4 with sigma of 0.04
 H2AD-Cl1A
 2.3 with sigma of 0.04
 H2CD-Cl1B
 2.4 with sigma of 0.04
 O2C-H2CD = O2C-H2CC
 0.87 with sigma of 0.04
 H2CD-H2CC
 1.4 with sigma of 0.04
 Cl1A-H2CC
 2.4 with sigma of 0.04
 O2B-H2BD = O2B-H2BC
 0.87 with sigma of 0.04
 H2BC-H2BD
 1.4 with sigma of 0.04
 Cl1B-H2BC
 2.3 with sigma of 0.04
 H2BD-Cl1A
 2.1 with sigma of 0.04
 H2DA-Cl1B
 2.3 with sigma of 0.06
 Cl1A-H2DB
 2.1 with sigma of 0.06
 C5A-C4A ∼ C5C-C4C ∼ C5B-C4B
 with sigma of 0.02
 C4B-C3B ∼ C4C-C3C ∼ C4A-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5C) ∼ Ueq, Uanis(C4B) ∼ Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1B) = Uanis(C1C)
Uanis(O2C) = Uanis(O2A) = Uanis(O2D) = Uanis(O2B)
4. Others
 Sof(C1C)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(C4C)=
 Sof(H4CA)=Sof(H4CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(H5CC)=Sof(O2C)=Sof(H2CC)=
 Sof(H2CD)=Sof(O2D)=Sof(H2DA)=Sof(H2DB)=1-FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=
 Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(O2A)=Sof(H2AC)=
 Sof(H2AD)=Sof(O2B)=Sof(H2BC)=Sof(H2BD)=FVAR(1)
5.a Free rotating group:
 O2A(H2AC,H2AD), O2D(H2DA,H2DB)
5.b Ternary CH refined with riding coordinates:
 C12A(H12A), C12B(H12B)
5.c Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C4B(H4BA,H4BB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB)
5.d Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C7B(H7B), C8B(H8B), C10B(H10B),
 C11B(H11B)
5.e Idealised Me refined as rotating group:
 C5A(H5AA,H5AB,H5AC), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,
 H15B,H15C), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F),
 C5B(H5BA,H5BB,H5BC), C5C(H5CA,H5CB,H5CC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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
Ru1A Ru 0.49926(2) 0.65628(2) 0.38427(2) 0.02097(5) Uani 1 1 d . . . . .
Cl1A Cl 0.73331(6) 0.57844(9) 0.37880(4) 0.03752(17) Uani 1 1 d D . . . .
O1A O 0.43380(17) 0.45079(19) 0.37300(9) 0.0223(3) Uani 1 1 d . . . . .
N1A N 0.4888(2) 0.6054(3) 0.26737(11) 0.0273(5) Uani 1 1 d . . . . .
C1A C 0.4051(2) 0.4007(3) 0.30439(13) 0.0228(5) Uani 1 1 d . . . . .
C2A C 0.3511(3) 0.2536(3) 0.29405(14) 0.0261(5) Uani 1 1 d . . . . .
H2AA H 0.4149 0.1972 0.3206 0.031 Uiso 1 1 calc R . . . .
H2AB H 0.3514 0.2215 0.2396 0.031 Uiso 1 1 calc R . . . .
C3A C 0.2032(3) 0.2304(3) 0.32372(14) 0.0252(5) Uani 1 1 d D . . . .
H3AA H 0.2022 0.2613 0.3783 0.030 Uiso 1 1 calc R . . . .
H3AB H 0.1385 0.2859 0.2972 0.030 Uiso 1 1 calc R . . . .
C4A C 0.1542(4) 0.0799(3) 0.3116(2) 0.0422(7) Uani 1 1 d D . . . .
H4AA H 0.1411 0.0541 0.2567 0.051 Uiso 1 1 calc R . . . .
H4AB H 0.2282 0.0240 0.3301 0.051 Uiso 1 1 calc R . . . .
C5A C 0.0199(4) 0.0443(3) 0.3508(2) 0.0459(8) Uani 1 1 d D . . . .
H5AA H -0.0537 0.1005 0.3338 0.069 Uiso 1 1 calc GR . . . .
H5AB H 0.0337 0.0626 0.4056 0.069 Uiso 1 1 calc GR . . . .
H5AC H -0.0073 -0.0534 0.3382 0.069 Uiso 1 1 calc GR . . . .
C6A C 0.3055(2) 0.7052(2) 0.43940(13) 0.0206(4) Uani 1 1 d . . . . .
C7A C 0.3380(3) 0.8002(3) 0.38634(15) 0.0273(5) Uani 1 1 d . . . . .
H7A H 0.2719 0.8131 0.3478 0.033 Uiso 1 1 calc R . . . .
C8A C 0.4692(3) 0.8774(3) 0.38981(16) 0.0326(6) Uani 1 1 d . . . . .
H8A H 0.4875 0.9435 0.3547 0.039 Uiso 1 1 calc R . . . .
C9A C 0.5715(3) 0.8571(3) 0.44420(15) 0.0307(6) Uani 1 1 d . . . . .
C10A C 0.5389(2) 0.7598(3) 0.49756(14) 0.0253(5) Uani 1 1 d . . . . .
H10A H 0.6068 0.7437 0.5346 0.030 Uiso 1 1 calc R . . . .
C11A C 0.4088(2) 0.6876(3) 0.49629(13) 0.0218(4) Uani 1 1 d . . . . .
H11A H 0.3886 0.6261 0.5336 0.026 Uiso 1 1 calc R . . . .
C12A C 0.1702(2) 0.6184(3) 0.43675(14) 0.0232(5) Uani 1 1 d . . . . .
H12A H 0.1907 0.5265 0.4535 0.028 Uiso 1 1 calc R . . . .
C13A C 0.1023(2) 0.5944(3) 0.35819(15) 0.0287(5) Uani 1 1 d . . . . .
H13A H 0.0654 0.6804 0.3443 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.0261 0.5236 0.3584 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.1719 0.5640 0.3214 0.043 Uiso 1 1 calc GR . . . .
C14A C 0.0717(3) 0.6868(3) 0.49421(16) 0.0315(6) Uani 1 1 d . . . . .
H14A H 0.1152 0.6942 0.5447 0.047 Uiso 1 1 calc GR . . . .
H14B H -0.0162 0.6310 0.4943 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.0532 0.7790 0.4803 0.047 Uiso 1 1 calc GR . . . .
C15A C 0.7139(3) 0.9298(4) 0.44466(19) 0.0447(8) Uani 1 1 d . . . . .
H15A H 0.7853 0.8619 0.4434 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.7265 0.9929 0.4907 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.7224 0.9820 0.4003 0.067 Uiso 1 1 calc GR . . . .
Ru1B Ru 0.39021(2) 0.43099(2) 0.12984(2) 0.02659(6) Uani 1 1 d . . . . .
Cl1B Cl 0.60850(8) 0.31835(12) 0.13343(5) 0.0526(2) Uani 1 1 d D . . . .
O1B O 0.5113(2) 0.6132(2) 0.14010(10) 0.0375(5) Uani 1 1 d . . . . .
N1B N 0.4224(2) 0.4729(2) 0.24623(11) 0.0237(4) Uani 1 1 d . . . . .
C6B C 0.2206(3) 0.5296(3) 0.07732(14) 0.0273(5) Uani 1 1 d . . . . .
C7B C 0.1648(2) 0.4432(3) 0.13014(13) 0.0262(5) Uani 1 1 d . . . . .
H7B H 0.1061 0.4795 0.1687 0.031 Uiso 1 1 calc R . . . .
C8B C 0.1958(3) 0.3027(3) 0.12597(14) 0.0291(5) Uani 1 1 d . . . . .
H8B H 0.1555 0.2458 0.1614 0.035 Uiso 1 1 calc R . . . .
C9B C 0.2850(3) 0.2448(3) 0.07067(15) 0.0343(6) Uani 1 1 d . . . . .
C10B C 0.3392(3) 0.3330(4) 0.01657(15) 0.0362(7) Uani 1 1 d . . . . .
H10B H 0.3985 0.2970 -0.0218 0.043 Uiso 1 1 calc R . . . .
C11B C 0.3065(3) 0.4699(3) 0.01924(14) 0.0326(6) Uani 1 1 d . . . . .
H11B H 0.3419 0.5252 -0.0182 0.039 Uiso 1 1 calc R . . . .
C12B C 0.1957(3) 0.6808(3) 0.07990(16) 0.0351(6) Uani 1 1 d . . . . .
H12B H 0.2819 0.7285 0.0618 0.042 Uiso 1 1 calc R . . . .
C13B C 0.1669(4) 0.7465(4) 0.15905(18) 0.0435(7) Uani 1 1 d . . . . .
H13D H 0.0778 0.7081 0.1763 0.065 Uiso 1 1 calc GR . . . .
H13E H 0.1626 0.8462 0.1578 0.065 Uiso 1 1 calc GR . . . .
H13F H 0.2419 0.7273 0.1938 0.065 Uiso 1 1 calc GR . . . .
C14B C 0.0768(4) 0.6999(4) 0.0240(2) 0.0476(8) Uani 1 1 d . . . . .
H14D H 0.0983 0.6558 -0.0260 0.071 Uiso 1 1 calc GR . . . .
H14E H 0.0664 0.7984 0.0206 0.071 Uiso 1 1 calc GR . . . .
H14F H -0.0103 0.6578 0.0416 0.071 Uiso 1 1 calc GR . . . .
C15B C 0.3258(4) 0.0987(4) 0.0694(2) 0.0526(9) Uani 1 1 d . . . . .
H15D H 0.4246 0.0940 0.0569 0.079 Uiso 1 1 calc GR . . . .
H15E H 0.2691 0.0409 0.0313 0.079 Uiso 1 1 calc GR . . . .
H15F H 0.3105 0.0656 0.1192 0.079 Uiso 1 1 calc GR . . . .
C1B C 0.5285(9) 0.6808(7) 0.2096(5) 0.0176(12) Uani 0.588(5) 1 d . . P A 1
C2B C 0.6062(7) 0.8190(6) 0.2220(3) 0.0267(12) Uani 0.588(5) 1 d . . P A 1
H2BA H 0.5373 0.8908 0.2277 0.032 Uiso 0.588(5) 1 calc R . P A 1
H2BB H 0.6600 0.8230 0.2701 0.032 Uiso 0.588(5) 1 calc R . P A 1
C3B C 0.7040(6) 0.8532(5) 0.1608(3) 0.0396(13) Uani 0.588(5) 1 d D . P A 1
H3BA H 0.7618 0.7737 0.1483 0.048 Uiso 0.588(5) 1 calc R . P A 1
H3BB H 0.6487 0.8669 0.1150 0.048 Uiso 0.588(5) 1 calc R . P A 1
C4B C 0.7977(12) 0.9774(9) 0.1803(5) 0.065(3) Uani 0.588(5) 1 d D U P A 1
H4BA H 0.8612 0.9577 0.2218 0.078 Uiso 0.588(5) 1 calc R . P A 1
H4BB H 0.7398 1.0527 0.2003 0.078 Uiso 0.588(5) 1 calc R . P A 1
C5B C 0.8847(7) 1.0294(7) 0.1190(4) 0.0570(19) Uani 0.588(5) 1 d D . P A 1
H5BA H 0.8245 1.0671 0.0820 0.085 Uiso 0.588(5) 1 calc GR . P A 1
H5BB H 0.9345 0.9535 0.0940 0.085 Uiso 0.588(5) 1 calc GR . P A 1
H5BC H 0.9521 1.1016 0.1407 0.085 Uiso 0.588(5) 1 calc GR . P A 1
C1C C 0.5468(14) 0.6401(11) 0.2074(8) 0.0176(12) Uani 0.412(5) 1 d . . P A 2
C2C C 0.6428(8) 0.7667(9) 0.2169(5) 0.0236(15) Uani 0.412(5) 1 d . . P A 2
H2CA H 0.7301 0.7483 0.1897 0.028 Uiso 0.412(5) 1 calc R . P A 2
H2CB H 0.6671 0.7878 0.2712 0.028 Uiso 0.412(5) 1 calc R . P A 2
C3C C 0.5793(8) 0.8920(7) 0.1874(4) 0.0358(17) Uani 0.412(5) 1 d D . P A 2
H3CA H 0.5649 0.8752 0.1320 0.043 Uiso 0.412(5) 1 calc R . P A 2
H3CB H 0.4871 0.9045 0.2104 0.043 Uiso 0.412(5) 1 calc R . P A 2
C4C C 0.6711(9) 1.0227(8) 0.2051(6) 0.054(3) Uani 0.412(5) 1 d D . P A 2
H4CA H 0.6947 1.0342 0.2598 0.065 Uiso 0.412(5) 1 calc R . P A 2
H4CB H 0.6192 1.1029 0.1929 0.065 Uiso 0.412(5) 1 calc R . P A 2
C5C C 0.8045(13) 1.0187(14) 0.1603(7) 0.061(3) Uani 0.412(5) 1 d D U P A 2
H5CA H 0.8562 0.9397 0.1725 0.092 Uiso 0.412(5) 1 calc GR . P A 2
H5CB H 0.8619 1.1038 0.1733 0.092 Uiso 0.412(5) 1 calc GR . P A 2
H5CC H 0.7814 1.0100 0.1061 0.092 Uiso 0.412(5) 1 calc GR . P A 2
O2C O 0.8744(13) 0.4928(14) 0.2103(6) 0.0607(12) Uani 0.412(5) 1 d D . P A 2
H2CC H 0.846(12) 0.500(11) 0.261(3) 0.091 Uiso 0.412(5) 1 d DR . P A 2
H2CD H 0.825(7) 0.411(6) 0.198(6) 0.091 Uiso 0.412(5) 1 d DR . P A 2
O2A O 0.8607(8) 0.5426(9) 0.2054(4) 0.0607(12) Uani 0.588(5) 1 d . . P A 1
H2AC H 0.8043 0.4821 0.1799 0.091 Uiso 0.588(5) 1 d DG . P A 1
H2AD H 0.8283 0.5611 0.2505 0.091 Uiso 0.588(5) 1 d DG . P A 1
O2B O 0.6813(5) 0.2337(8) 0.3167(3) 0.0607(12) Uani 0.588(5) 1 d D . P A 1
H2BC H 0.647(9) 0.262(8) 0.263(2) 0.091 Uiso 0.588(5) 1 d DR . P A 1
H2BD H 0.674(9) 0.351(4) 0.337(4) 0.091 Uiso 0.588(5) 1 d DR . P A 1
O2D O 0.7310(8) 0.2726(13) 0.3126(4) 0.0607(12) Uani 0.412(5) 1 d . . P A 2
H2DA H 0.7251 0.2811 0.2644 0.091 Uiso 0.412(5) 1 d DG . P A 2
H2DB H 0.7652 0.3494 0.3360 0.091 Uiso 0.412(5) 1 d DG . 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
Ru1A Cl1A 2.4135(6) . ?
Ru1A O1A 2.0619(18) . ?
Ru1A N1A 2.091(2) . ?
Ru1A C6A 2.171(2) . ?
Ru1A C7A 2.147(3) . ?
Ru1A C8A 2.189(3) . ?
Ru1A C9A 2.217(3) . ?
Ru1A C10A 2.187(2) . ?
Ru1A C11A 2.185(2) . ?
O1A C1A 1.292(3) . ?
N1A N1B 1.428(3) . ?
N1A C1B 1.364(9) . ?
N1A C1C 1.274(15) . ?
C1A C2A 1.495(4) . ?
C1A N1B 1.311(3) . ?
C2A C3A 1.534(4) . ?
C3A C4A 1.514(4) . ?
C4A C5A 1.513(4) . ?
C6A C7A 1.408(3) . ?
C6A C11A 1.435(3) . ?
C6A C12A 1.510(3) . ?
C7A C8A 1.431(4) . ?
C8A C9A 1.404(4) . ?
C9A C10A 1.429(4) . ?
C9A C15A 1.505(4) . ?
C10A C11A 1.399(3) . ?
C12A C13A 1.526(4) . ?
C12A C14A 1.535(3) . ?
Ru1B Cl1B 2.4244(8) . ?
Ru1B O1B 2.065(2) . ?
Ru1B N1B 2.087(2) . ?
Ru1B C6B 2.181(3) . ?
Ru1B C7B 2.176(2) . ?
Ru1B C8B 2.188(2) . ?
Ru1B C9B 2.204(3) . ?
Ru1B C10B 2.186(3) . ?
Ru1B C11B 2.187(3) . ?
O1B C1B 1.349(9) . ?
O1B C1C 1.240(15) . ?
C6B C7B 1.411(3) . ?
C6B C11B 1.433(4) . ?
C6B C12B 1.506(4) . ?
C7B C8B 1.417(4) . ?
C8B C9B 1.412(4) . ?
C9B C10B 1.433(4) . ?
C9B C15B 1.500(5) . ?
C10B C11B 1.388(5) . ?
C12B C13B 1.527(4) . ?
C12B C14B 1.535(4) . ?
C1B C2B 1.504(10) . ?
C2B C3B 1.495(7) . ?
C3B C4B 1.483(8) . ?
C4B C5B 1.490(8) . ?
C1C C2C 1.497(15) . ?
C2C C3C 1.530(10) . ?
C3C C4C 1.517(9) . ?
C4C C5C 1.518(13) . ?

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
O1A Ru1A Cl1A 86.21(5) . . ?
O1A Ru1A N1A 76.05(8) . . ?
O1A Ru1A C6A 89.79(8) . . ?
O1A Ru1A C7A 116.13(8) . . ?
O1A Ru1A C8A 154.57(8) . . ?
O1A Ru1A C9A 156.85(8) . . ?
O1A Ru1A C10A 119.03(8) . . ?
O1A Ru1A C11A 92.12(8) . . ?
N1A Ru1A Cl1A 86.30(6) . . ?
N1A Ru1A C6A 116.84(8) . . ?
N1A Ru1A C7A 95.47(10) . . ?
N1A Ru1A C8A 100.54(10) . . ?
N1A Ru1A C9A 126.92(10) . . ?
N1A Ru1A C10A 164.60(9) . . ?
N1A Ru1A C11A 153.67(8) . . ?
C6A Ru1A Cl1A 154.79(6) . . ?
C6A Ru1A C8A 69.00(10) . . ?
C6A Ru1A C9A 82.04(9) . . ?
C6A Ru1A C10A 68.93(9) . . ?
C6A Ru1A C11A 38.47(8) . . ?
C7A Ru1A Cl1A 157.39(7) . . ?
C7A Ru1A C6A 38.06(9) . . ?
C7A Ru1A C8A 38.53(10) . . ?
C7A Ru1A C9A 68.90(10) . . ?
C7A Ru1A C10A 80.93(10) . . ?
C7A Ru1A C11A 68.40(9) . . ?
C8A Ru1A Cl1A 118.96(7) . . ?
C8A Ru1A C9A 37.16(10) . . ?
C9A Ru1A Cl1A 92.01(8) . . ?
C10A Ru1A Cl1A 91.40(7) . . ?
C10A Ru1A C8A 67.37(10) . . ?
C10A Ru1A C9A 37.87(10) . . ?
C11A Ru1A Cl1A 116.75(6) . . ?
C11A Ru1A C8A 80.03(10) . . ?
C11A Ru1A C9A 68.11(10) . . ?
C11A Ru1A C10A 37.33(9) . . ?
C1A O1A Ru1A 114.59(16) . . ?
N1B N1A Ru1A 113.30(14) . . ?
C1B N1A Ru1A 130.4(4) . . ?
C1B N1A N1B 116.2(4) . . ?
C1C N1A Ru1A 139.9(7) . . ?
C1C N1A N1B 104.8(6) . . ?
O1A C1A C2A 116.3(2) . . ?
O1A C1A N1B 122.7(2) . . ?
N1B C1A C2A 120.9(2) . . ?
C1A C2A C3A 113.5(2) . . ?
C4A C3A C2A 111.1(2) . . ?
C5A C4A C3A 114.3(3) . . ?
C7A C6A Ru1A 70.05(14) . . ?
C7A C6A C11A 117.8(2) . . ?
C7A C6A C12A 122.8(2) . . ?
C11A C6A Ru1A 71.30(13) . . ?
C11A C6A C12A 119.3(2) . . ?
C12A C6A Ru1A 127.77(17) . . ?
C6A C7A Ru1A 71.89(14) . . ?
C6A C7A C8A 120.8(2) . . ?
C8A C7A Ru1A 72.31(16) . . ?
C7A C8A Ru1A 69.17(15) . . ?
C9A C8A Ru1A 72.50(17) . . ?
C9A C8A C7A 121.2(2) . . ?
C8A C9A Ru1A 70.35(16) . . ?
C8A C9A C10A 117.9(2) . . ?
C8A C9A C15A 121.6(3) . . ?
C10A C9A Ru1A 69.96(15) . . ?
C10A C9A C15A 120.5(3) . . ?
C15A C9A Ru1A 128.7(2) . . ?
C9A C10A Ru1A 72.17(15) . . ?
C11A C10A Ru1A 71.26(14) . . ?
C11A C10A C9A 121.3(2) . . ?
C6A C11A Ru1A 70.23(13) . . ?
C10A C11A Ru1A 71.41(14) . . ?
C10A C11A C6A 120.9(2) . . ?
C6A C12A C13A 113.8(2) . . ?
C6A C12A C14A 108.0(2) . . ?
C13A C12A C14A 111.4(2) . . ?
O1B Ru1B Cl1B 85.92(7) . . ?
O1B Ru1B N1B 76.16(8) . . ?
O1B Ru1B C6B 91.22(9) . . ?
O1B Ru1B C7B 117.83(10) . . ?
O1B Ru1B C8B 155.65(10) . . ?
O1B Ru1B C9B 156.44(9) . . ?
O1B Ru1B C10B 118.54(10) . . ?
O1B Ru1B C11B 92.71(9) . . ?
N1B Ru1B Cl1B 84.90(6) . . ?
N1B Ru1B C6B 117.74(9) . . ?
N1B Ru1B C7B 96.64(8) . . ?
N1B Ru1B C8B 101.06(9) . . ?
N1B Ru1B C9B 126.89(10) . . ?
N1B Ru1B C10B 164.72(11) . . ?
N1B Ru1B C11B 154.36(11) . . ?
C6B Ru1B Cl1B 155.80(7) . . ?
C6B Ru1B C8B 68.36(10) . . ?
C6B Ru1B C9B 82.02(11) . . ?
C6B Ru1B C10B 68.58(11) . . ?
C6B Ru1B C11B 38.31(10) . . ?
C7B Ru1B Cl1B 155.96(8) . . ?
C7B Ru1B C6B 37.79(9) . . ?
C7B Ru1B C8B 37.90(11) . . ?
C7B Ru1B C9B 68.75(11) . . ?
C7B Ru1B C10B 80.44(10) . . ?
C7B Ru1B C11B 67.88(9) . . ?
C8B Ru1B Cl1B 118.18(8) . . ?
C8B Ru1B C9B 37.50(10) . . ?
C9B Ru1B Cl1B 91.08(9) . . ?
C10B Ru1B Cl1B 91.76(9) . . ?
C10B Ru1B C8B 67.44(10) . . ?
C10B Ru1B C9B 38.11(11) . . ?
C10B Ru1B C11B 37.01(12) . . ?
C11B Ru1B Cl1B 117.74(8) . . ?
C11B Ru1B C8B 79.53(9) . . ?
C11B Ru1B C9B 68.09(11) . . ?
C1B O1B Ru1B 117.9(4) . . ?
C1C O1B Ru1B 108.5(6) . . ?
N1A N1B Ru1B 113.50(14) . . ?
C1A N1B N1A 112.0(2) . . ?
C1A N1B Ru1B 134.27(19) . . ?
C7B C6B Ru1B 70.91(15) . . ?
C7B C6B C11B 117.9(3) . . ?
C7B C6B C12B 123.2(3) . . ?
C11B C6B Ru1B 71.09(16) . . ?
C11B C6B C12B 118.9(2) . . ?
C12B C6B Ru1B 128.33(17) . . ?
C6B C7B Ru1B 71.30(14) . . ?
C6B C7B C8B 120.4(2) . . ?
C8B C7B Ru1B 71.52(15) . . ?
C7B C8B Ru1B 70.58(14) . . ?
C9B C8B Ru1B 71.87(16) . . ?
C9B C8B C7B 121.9(2) . . ?
C8B C9B Ru1B 70.63(16) . . ?
C8B C9B C10B 117.2(3) . . ?
C8B C9B C15B 122.0(3) . . ?
C10B C9B Ru1B 70.27(16) . . ?
C10B C9B C15B 120.8(3) . . ?
C15B C9B Ru1B 128.3(2) . . ?
C9B C10B Ru1B 71.62(15) . . ?
C11B C10B Ru1B 71.53(15) . . ?
C11B C10B C9B 121.2(3) . . ?
C6B C11B Ru1B 70.61(14) . . ?
C10B C11B Ru1B 71.46(16) . . ?
C10B C11B C6B 121.4(2) . . ?
C6B C12B C13B 113.6(2) . . ?
C6B C12B C14B 108.4(2) . . ?
C13B C12B C14B 111.7(3) . . ?
N1A C1B C2B 123.0(7) . . ?
O1B C1B N1A 114.6(6) . . ?
O1B C1B C2B 121.8(7) . . ?
C3B C2B C1B 115.4(6) . . ?
C4B C3B C2B 114.4(5) . . ?
C3B C4B C5B 117.6(6) . . ?
N1A C1C C2C 115.6(11) . . ?
O1B C1C N1A 130.5(12) . . ?
O1B C1C C2C 110.5(10) . . ?
C1C C2C C3C 112.9(7) . . ?
C4C C3C C2C 112.3(6) . . ?
C3C C4C C5C 111.4(9) . . ?

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
Ru1A O1A C1A C2A -177.34(15) . . . . ?
Ru1A O1A C1A N1B 3.0(3) . . . . ?
Ru1A N1A N1B C1A -11.8(2) . . . . ?
Ru1A N1A N1B Ru1B 173.09(9) . . . . ?
Ru1A N1A C1B O1B 177.7(3) . . . . ?
Ru1A N1A C1B C2B 7.1(8) . . . . ?
Ru1A N1A C1C O1B -166.5(5) . . . . ?
Ru1A N1A C1C C2C -9.5(12) . . . . ?
Ru1A C6A C7A C8A -55.4(2) . . . . ?
Ru1A C6A C11A C10A 52.4(2) . . . . ?
Ru1A C6A C12A C13A -64.4(3) . . . . ?
Ru1A C6A C12A C14A 171.36(18) . . . . ?
Ru1A C7A C8A C9A -52.7(3) . . . . ?
Ru1A C8A C9A C10A -53.1(2) . . . . ?
Ru1A C8A C9A C15A 124.1(3) . . . . ?
Ru1A C9A C10A C11A -53.8(2) . . . . ?
Ru1A C10A C11A C6A -51.9(2) . . . . ?
O1A C1A C2A C3A 70.1(3) . . . . ?
O1A C1A N1B N1A 6.0(3) . . . . ?
O1A C1A N1B Ru1B 179.69(16) . . . . ?
N1A C1B C2B C3B 148.8(6) . . . . ?
N1A C1C C2C C3C -104.7(9) . . . . ?
C1A C2A C3A C4A 179.9(2) . . . . ?
C2A C1A N1B N1A -173.6(2) . . . . ?
C2A C1A N1B Ru1B 0.1(3) . . . . ?
C2A C3A C4A C5A 170.3(3) . . . . ?
C6A C7A C8A Ru1A 55.2(2) . . . . ?
C6A C7A C8A C9A 2.5(5) . . . . ?
C7A C6A C11A Ru1A -54.1(2) . . . . ?
C7A C6A C11A C10A -1.7(4) . . . . ?
C7A C6A C12A C13A 24.8(3) . . . . ?
C7A C6A C12A C14A -99.4(3) . . . . ?
C7A C8A C9A Ru1A 51.2(3) . . . . ?
C7A C8A C9A C10A -1.9(4) . . . . ?
C7A C8A C9A C15A 175.3(3) . . . . ?
C8A C9A C10A Ru1A 53.3(2) . . . . ?
C8A C9A C10A C11A -0.6(4) . . . . ?
C9A C10A C11A Ru1A 54.2(2) . . . . ?
C9A C10A C11A C6A 2.4(4) . . . . ?
C11A C6A C7A Ru1A 54.7(2) . . . . ?
C11A C6A C7A C8A -0.7(4) . . . . ?
C11A C6A C12A C13A -152.7(2) . . . . ?
C11A C6A C12A C14A 83.1(3) . . . . ?
C12A C6A C7A Ru1A -122.8(2) . . . . ?
C12A C6A C7A C8A -178.2(3) . . . . ?
C12A C6A C11A Ru1A 123.5(2) . . . . ?
C12A C6A C11A C10A 175.8(2) . . . . ?
C15A C9A C10A Ru1A -123.9(3) . . . . ?
C15A C9A C10A C11A -177.7(3) . . . . ?
Ru1B O1B C1B N1A 13.7(6) . . . . ?
Ru1B O1B C1B C2B -175.6(4) . . . . ?
Ru1B O1B C1C N1A -25.9(10) . . . . ?
Ru1B O1B C1C C2C 176.2(5) . . . . ?
Ru1B C6B C7B C8B -54.1(2) . . . . ?
Ru1B C6B C11B C10B 52.4(2) . . . . ?
Ru1B C6B C12B C13B -64.2(3) . . . . ?
Ru1B C6B C12B C14B 170.9(2) . . . . ?
Ru1B C7B C8B C9B -52.6(2) . . . . ?
Ru1B C8B C9B C10B -54.4(2) . . . . ?
Ru1B C8B C9B C15B 123.7(3) . . . . ?
Ru1B C9B C10B C11B -53.7(2) . . . . ?
Ru1B C10B C11B C6B -52.1(2) . . . . ?
O1B C1B C2B C3B -21.1(8) . . . . ?
O1B C1C C2C C3C 56.8(10) . . . . ?
N1B N1A C1B O1B -6.2(7) . . . . ?
N1B N1A C1B C2B -176.8(5) . . . . ?
N1B N1A C1C O1B 32.0(10) . . . . ?
N1B N1A C1C C2C -171.0(6) . . . . ?
N1B C1A C2A C3A -110.3(2) . . . . ?
C6B C7B C8B Ru1B 53.97(19) . . . . ?
C6B C7B C8B C9B 1.4(4) . . . . ?
C7B C6B C11B Ru1B -55.10(19) . . . . ?
C7B C6B C11B C10B -2.7(4) . . . . ?
C7B C6B C12B C13B 26.9(3) . . . . ?
C7B C6B C12B C14B -98.0(3) . . . . ?
C7B C8B C9B Ru1B 52.0(2) . . . . ?
C7B C8B C9B C10B -2.4(4) . . . . ?
C7B C8B C9B C15B 175.7(3) . . . . ?
C8B C9B C10B Ru1B 54.5(2) . . . . ?
C8B C9B C10B C11B 0.8(4) . . . . ?
C9B C10B C11B Ru1B 53.8(2) . . . . ?
C9B C10B C11B C6B 1.7(4) . . . . ?
C11B C6B C7B Ru1B 55.19(19) . . . . ?
C11B C6B C7B C8B 1.1(3) . . . . ?
C11B C6B C12B C13B -152.2(2) . . . . ?
C11B C6B C12B C14B 83.0(3) . . . . ?
C12B C6B C7B Ru1B -123.9(2) . . . . ?
C12B C6B C7B C8B -178.0(2) . . . . ?
C12B C6B C11B Ru1B 124.0(2) . . . . ?
C12B C6B C11B C10B 176.5(2) . . . . ?
C15B C9B C10B Ru1B -123.5(3) . . . . ?
C15B C9B C10B C11B -177.3(3) . . . . ?
C1B N1A N1B C1A 171.4(4) . . . . ?
C1B N1A N1B Ru1B -3.7(4) . . . . ?
C1B N1A C1C O1B -98(3) . . . . ?
C1B N1A C1C C2C 59(3) . . . . ?
C1B O1B C1C N1A 97(3) . . . . ?
C1B O1B C1C C2C -61(3) . . . . ?
C1B C2B C3B C4B -169.5(7) . . . . ?
C2B C3B C4B C5B -171.9(8) . . . . ?
C1C N1A N1B C1A 155.3(5) . . . . ?
C1C N1A N1B Ru1B -19.8(5) . . . . ?
C1C N1A C1B O1B 50(3) . . . . ?
C1C N1A C1B C2B -121(3) . . . . ?
C1C O1B C1B N1A -51(3) . . . . ?
C1C O1B C1B C2B 120(3) . . . . ?
C1C C2C C3C C4C 173.8(9) . . . . ?
C2C C3C C4C C5C 68.6(10) . . . . ?

####################################################################### 
# 
# 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_sagrpah_p21c
_database_code_depnum_ccdc_archive 'CCDC 1492601'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_audit_creation_date             2016-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
[RuCl(propionylhydrazine)(?6-p-cymene)]Cl
;
_chemical_formula_moiety         
'0.5(C13 H22 N2 O Ru), 1.5(Cl), 0.5(C13 H22 Cl N2 O Ru)'
_chemical_formula_sum            'C13 H22 Cl2 N2 O Ru'
_chemical_formula_weight         394.29
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8233(6)
_cell_length_b                   20.4127(9)
_cell_length_c                   12.0459(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.2769(16)
_cell_angle_gamma                90
_cell_volume                     3308.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0903 before and 0.0523 after correction. 
The Ratio of minimum to maximum transmission is 0.9300. 
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1638
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            73955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5347
_reflns_number_total             6072
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6072
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.063
_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)+(0.0428P)²+0.0437P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3A-C2A ∼ C3C-C2A
 with sigma of 0.01
 C13B-C7B ∼ C13D-C7D
 with sigma of 0.01
 C6B-C7B ∼ C6D-C7D ∼ C8D-C7D ∼ C8B-C7B ∼ C5D-C4D ∼ C5B-C4B
∼ C4D-C9D ∼ C4B-C9B
 with sigma of 0.01
 C9D-C8D ∼ C9B-C8B ∼ C6D-C5D ∼ C6B-C5B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C3C)
Uanis(C10B) = Uanis(C10D)
Uanis(C11B) = Uanis(C11D)
Uanis(C12D) = Uanis(C12B)
Uanis(C4B) = Uanis(C4D)
Uanis(C5D) = Uanis(C5B)
Uanis(C9B) = Uanis(C9D)
Uanis(C6D) = Uanis(C6B)
Uanis(C8B) = Uanis(C8D)
Uanis(C7D) = Uanis(C7B)
Uanis(C13D) = Uanis(C13B)
4. Others
 Sof(C4D)=Sof(C5D)=Sof(H5D)=Sof(C6D)=Sof(H6D)=Sof(C7D)=Sof(C8D)=Sof(H8D)=
 Sof(C9D)=Sof(H9D)=Sof(C10D)=Sof(H10D)=Sof(C11D)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12D)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13D)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=1-FVAR(1)
 Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13B)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=FVAR(1)
 Sof(H2AC)=Sof(H2AD)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(2)
 Sof(H2AA)=Sof(H2AB)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C10B(H10B), C10D(H10D), C10A(H10A)
5.b Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C2A(H2AA,H2AB), C2A(H2AC,H2AD)
5.c Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C6B(H6B), C8B(H8B), C9B(H9B), C5D(H5D), C6D(H6D), C8D(H8D),
 C9D(H9D), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A)
5.d Idealised Me refined as rotating group:
 C3B(H3BA,H3BB,H3BC), C11B(H11A,H11B,H11C), C12B(H12A,H12B,H12C), C13B(H13A,
 H13B,H13C), C11D(H11D,H11E,H11F), C12D(H12D,H12E,H12F), C13D(H13D,H13E,H13F),
 C11A(H11G,H11H,H11I), C12A(H12G,H12H,H12I), C13A(H13G,H13H,H13I), C3C(H3CA,
 H3CB,H3CC), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ru1B Ru 0.70759(2) 0.45082(2) 0.42937(2) 0.01482(8) Uani 1 1 d . . . . .
Cl1B Cl 0.66793(4) 0.56330(3) 0.45901(5) 0.01876(14) Uani 1 1 d . . . . .
O1B O 0.68745(12) 0.47941(8) 0.25814(14) 0.0191(4) Uani 1 1 d . . . . .
N1B N 0.84973(16) 0.48862(11) 0.42471(18) 0.0176(5) Uani 1 1 d . . . . .
H1BA H 0.867(2) 0.5234(14) 0.466(2) 0.019(7) Uiso 1 1 d . . . . .
H1BB H 0.893(2) 0.4624(13) 0.442(2) 0.017(7) Uiso 1 1 d . . . . .
N2B N 0.84863(16) 0.50858(10) 0.31088(18) 0.0186(4) Uani 1 1 d . . . . .
H2B H 0.906(2) 0.5216(14) 0.295(3) 0.033(8) Uiso 1 1 d . . . . .
C1B C 0.76480(19) 0.50235(12) 0.2337(2) 0.0203(6) Uani 1 1 d . . . . .
C2B C 0.7640(2) 0.52443(13) 0.1145(2) 0.0261(6) Uani 1 1 d . . . . .
H2BA H 0.8319 0.5199 0.1016 0.031 Uiso 1 1 calc R . . . .
H2BB H 0.7460 0.5714 0.1072 0.031 Uiso 1 1 calc R . . . .
C3B C 0.6921(2) 0.48630(15) 0.0222(2) 0.0378(7) Uani 1 1 d . . . . .
H3BA H 0.6899 0.5062 -0.0523 0.057 Uiso 1 1 calc GR . . . .
H3BB H 0.6255 0.4874 0.0378 0.057 Uiso 1 1 calc GR . . . .
H3BC H 0.7145 0.4408 0.0219 0.057 Uiso 1 1 calc GR . . . .
C4B C 0.6803(3) 0.3473(2) 0.3799(4) 0.0161(9) Uani 0.727(3) 1 d D . P A 1
C5B C 0.5898(4) 0.3780(3) 0.3915(6) 0.0168(11) Uani 0.727(3) 1 d D . P A 1
H5B H 0.5327 0.3749 0.3304 0.020 Uiso 0.727(3) 1 calc R . P A 1
C6B C 0.5830(5) 0.4121(4) 0.4893(5) 0.0175(11) Uani 0.727(3) 1 d D . P A 1
H6B H 0.5220 0.4323 0.4936 0.021 Uiso 0.727(3) 1 calc R . P A 1
C7B C 0.6677(3) 0.4171(3) 0.5844(5) 0.0224(13) Uani 0.727(3) 1 d D . P A 1
C8B C 0.7568(3) 0.3865(2) 0.5728(4) 0.0208(11) Uani 0.727(3) 1 d D . P A 1
H8B H 0.8135 0.3886 0.6345 0.025 Uiso 0.727(3) 1 calc R . P A 1
C9B C 0.7639(3) 0.35305(19) 0.4727(4) 0.0166(9) Uani 0.727(3) 1 d D . P A 1
H9B H 0.8255 0.3341 0.4675 0.020 Uiso 0.727(3) 1 calc R . P A 1
C10B C 0.6854(3) 0.31058(17) 0.2717(3) 0.0252(8) Uani 0.727(3) 1 d . . P A 1
H10B H 0.6269 0.3242 0.2107 0.030 Uiso 0.727(3) 1 calc R . P A 1
C11B C 0.6753(4) 0.2372(2) 0.2924(4) 0.0453(14) Uani 0.727(3) 1 d . . P A 1
H11A H 0.6685 0.2135 0.2203 0.068 Uiso 0.727(3) 1 calc GR . P A 1
H11B H 0.6164 0.2295 0.3229 0.068 Uiso 0.727(3) 1 calc GR . P A 1
H11C H 0.7346 0.2217 0.3473 0.068 Uiso 0.727(3) 1 calc GR . P A 1
C12B C 0.7787(4) 0.3244(2) 0.2286(4) 0.0392(12) Uani 0.727(3) 1 d . . P A 1
H12A H 0.8373 0.3099 0.2856 0.059 Uiso 0.727(3) 1 calc GR . P A 1
H12B H 0.7837 0.3715 0.2154 0.059 Uiso 0.727(3) 1 calc GR . P A 1
H12C H 0.7752 0.3007 0.1571 0.059 Uiso 0.727(3) 1 calc GR . P A 1
C13B C 0.6619(4) 0.4551(2) 0.6889(3) 0.0339(10) Uani 0.727(3) 1 d D . P A 1
H13A H 0.7289 0.4682 0.7294 0.051 Uiso 0.727(3) 1 calc GR . P A 1
H13B H 0.6321 0.4277 0.7390 0.051 Uiso 0.727(3) 1 calc GR . P A 1
H13C H 0.6209 0.4942 0.6668 0.051 Uiso 0.727(3) 1 calc GR . P A 1
C4D C 0.7137(11) 0.3448(7) 0.4142(12) 0.0161(9) Uani 0.273(3) 1 d D . P A 2
C5D C 0.6131(12) 0.3656(10) 0.3869(19) 0.0168(11) Uani 0.273(3) 1 d D . P A 2
H5D H 0.5718 0.3549 0.3147 0.020 Uiso 0.273(3) 1 calc R . P A 2
C6D C 0.5741(16) 0.4014(13) 0.4648(18) 0.0175(11) Uani 0.273(3) 1 d D . P A 2
H6D H 0.5059 0.4134 0.4450 0.021 Uiso 0.273(3) 1 calc R . P A 2
C7D C 0.6330(12) 0.4208(11) 0.5733(15) 0.0224(13) Uani 0.273(3) 1 d D . P A 2
C8D C 0.7341(12) 0.4022(7) 0.5986(13) 0.0208(11) Uani 0.273(3) 1 d D . P A 2
H8D H 0.7768 0.4157 0.6683 0.025 Uiso 0.273(3) 1 calc R . P A 2
C9D C 0.7717(10) 0.3641(6) 0.5221(11) 0.0166(9) Uani 0.273(3) 1 d D . P A 2
H9D H 0.8392 0.3505 0.5432 0.020 Uiso 0.273(3) 1 calc R . P A 2
C10D C 0.7538(7) 0.3014(5) 0.3349(9) 0.0252(8) Uani 0.273(3) 1 d . . P A 2
H10D H 0.8279 0.3034 0.3597 0.030 Uiso 0.273(3) 1 calc R . P A 2
C11D C 0.7244(12) 0.2312(7) 0.3507(13) 0.0453(14) Uani 0.273(3) 1 d . . P A 2
H11D H 0.6535 0.2293 0.3503 0.068 Uiso 0.273(3) 1 calc GR . P A 2
H11E H 0.7633 0.2145 0.4237 0.068 Uiso 0.273(3) 1 calc GR . P A 2
H11F H 0.7374 0.2042 0.2884 0.068 Uiso 0.273(3) 1 calc GR . P A 2
C12D C 0.7274(11) 0.3209(7) 0.2140(13) 0.0392(12) Uani 0.273(3) 1 d . . P A 2
H12D H 0.7456 0.2857 0.1672 0.059 Uiso 0.273(3) 1 calc GR . P A 2
H12E H 0.7633 0.3610 0.2037 0.059 Uiso 0.273(3) 1 calc GR . P A 2
H12F H 0.6557 0.3288 0.1907 0.059 Uiso 0.273(3) 1 calc GR . P A 2
C13D C 0.5962(10) 0.4626(6) 0.6585(10) 0.0339(10) Uani 0.273(3) 1 d D . P A 2
H13D H 0.5862 0.4351 0.7216 0.051 Uiso 0.273(3) 1 calc GR . P A 2
H13E H 0.5331 0.4832 0.6211 0.051 Uiso 0.273(3) 1 calc GR . P A 2
H13F H 0.6454 0.4966 0.6881 0.051 Uiso 0.273(3) 1 calc GR . P A 2
Cl2 Cl 0.04369(4) 0.53975(3) 0.24436(5) 0.01708(14) Uani 1 1 d . . . . .
H1AA H 0.154(2) 0.3735(13) 0.363(2) 0.021(8) Uiso 1 1 d . . . . .
H2A H 0.104(2) 0.4416(14) 0.231(2) 0.028(8) Uiso 1 1 d . . . . .
Ru1A Ru 0.22468(2) 0.27755(2) 0.26967(2) 0.01337(8) Uani 1 1 d . . . . .
Cl1A Cl 0.35685(5) 0.33679(3) 0.21540(5) 0.02260(15) Uani 1 1 d . . . . .
O1A O 0.13473(12) 0.31443(8) 0.11935(13) 0.0174(4) Uani 1 1 d . . . . .
N1A N 0.18870(17) 0.37208(10) 0.31955(17) 0.0148(4) Uani 1 1 d . . . . .
H1AB H 0.243(2) 0.3961(13) 0.345(2) 0.027(8) Uiso 1 1 d . . . . .
N2A N 0.13070(16) 0.40509(10) 0.22266(17) 0.0187(5) Uani 1 1 d . . . . .
C1A C 0.10443(18) 0.37151(11) 0.1278(2) 0.0184(5) Uani 1 1 d . . . . .
C2A C 0.0335(2) 0.40259(13) 0.0284(2) 0.0261(6) Uani 1 1 d D . . . .
H2AA H 0.0473 0.3870 -0.0442 0.031 Uiso 0.30(4) 1 calc R . P B 1
H2AB H 0.0408 0.4508 0.0318 0.031 Uiso 0.30(4) 1 calc R . P B 1
H2AC H 0.0614 0.4002 -0.0402 0.031 Uiso 0.70(4) 1 calc R . P B 2
H2AD H 0.0243 0.4494 0.0452 0.031 Uiso 0.70(4) 1 calc R . P B 2
C4A C 0.32527(19) 0.20489(12) 0.3705(2) 0.0216(6) Uani 1 1 d . . . . .
C5A C 0.2813(2) 0.17864(12) 0.2599(2) 0.0261(6) Uani 1 1 d . . . . .
H5A H 0.3227 0.1609 0.2144 0.031 Uiso 1 1 calc R . . . .
C6A C 0.1780(2) 0.17891(11) 0.2185(2) 0.0270(6) Uani 1 1 d . . . . .
H6A H 0.1506 0.1610 0.1452 0.032 Uiso 1 1 calc R . . . .
C7A C 0.1129(2) 0.20528(12) 0.2832(2) 0.0226(6) Uani 1 1 d . . . . .
C8A C 0.15692(19) 0.23049(11) 0.3920(2) 0.0192(5) Uani 1 1 d . . . . .
H8A H 0.1155 0.2482 0.4375 0.023 Uiso 1 1 calc R . . . .
C9A C 0.26127(19) 0.23005(11) 0.4353(2) 0.0193(5) Uani 1 1 d . . . . .
H9A H 0.2884 0.2470 0.5094 0.023 Uiso 1 1 calc R . . . .
C10A C 0.4371(2) 0.20727(14) 0.4085(3) 0.0319(7) Uani 1 1 d . . . . .
H10A H 0.4636 0.2218 0.3419 0.038 Uiso 1 1 calc R . . . .
C11A C 0.4759(2) 0.13710(15) 0.4404(3) 0.0482(9) Uani 1 1 d . . . . .
H11G H 0.4487 0.1209 0.5036 0.072 Uiso 1 1 calc GR . . . .
H11H H 0.5486 0.1377 0.4637 0.072 Uiso 1 1 calc GR . . . .
H11I H 0.4549 0.1083 0.3742 0.072 Uiso 1 1 calc GR . . . .
C12A C 0.4752(2) 0.25502(15) 0.5062(3) 0.0377(8) Uani 1 1 d . . . . .
H12G H 0.4471 0.2986 0.4851 0.057 Uiso 1 1 calc GR . . . .
H12H H 0.5479 0.2574 0.5214 0.057 Uiso 1 1 calc GR . . . .
H12I H 0.4552 0.2398 0.5748 0.057 Uiso 1 1 calc GR . . . .
C13A C 0.0042(2) 0.21192(13) 0.2339(3) 0.0335(7) Uani 1 1 d . . . . .
H13G H -0.0209 0.2510 0.2655 0.050 Uiso 1 1 calc GR . . . .
H13H H -0.0303 0.1730 0.2531 0.050 Uiso 1 1 calc GR . . . .
H13I H -0.0078 0.2161 0.1509 0.050 Uiso 1 1 calc GR . . . .
C3C C -0.0720(10) 0.3832(16) 0.035(2) 0.046(3) Uani 0.30(4) 1 d D . P B 1
H3CA H -0.0807 0.3359 0.0236 0.069 Uiso 0.30(4) 1 calc GR . P B 1
H3CB H -0.1203 0.4065 -0.0238 0.069 Uiso 0.30(4) 1 calc GR . P B 1
H3CC H -0.0825 0.3948 0.1106 0.069 Uiso 0.30(4) 1 calc GR . P B 1
C3A C -0.0670(5) 0.3676(7) 0.0051(13) 0.046(3) Uani 0.70(4) 1 d D . P B 2
H3AA H -0.0942 0.3697 0.0733 0.069 Uiso 0.70(4) 1 calc GR . P B 2
H3AB H -0.0582 0.3217 -0.0142 0.069 Uiso 0.70(4) 1 calc GR . P B 2
H3AC H -0.1130 0.3890 -0.0586 0.069 Uiso 0.70(4) 1 calc GR . P B 2
Cl3 Cl 0.02106(4) 0.38033(3) 0.45584(5) 0.01739(13) 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
Ru1B O1B 2.0997(17) . ?
Ru1B N1B 2.124(2) . ?
Ru1B C4B 2.203(4) . ?
Ru1B C5B 2.174(7) . ?
Ru1B C6B 2.164(9) . ?
Ru1B C7B 2.177(7) . ?
Ru1B C8B 2.152(5) . ?
Ru1B C9B 2.162(4) . ?
Ru1B C4D 2.175(15) . ?
Ru1B C5D 2.17(2) . ?
Ru1B C8D 2.221(16) . ?
Ru1B C9D 2.171(13) . ?
O1B C1B 1.263(3) . ?
N1B N2B 1.427(3) . ?
N2B C1B 1.315(3) . ?
C1B C2B 1.502(4) . ?
C2B C3B 1.524(4) . ?
C4B C5B 1.433(4) . ?
C4B C9B 1.417(4) . ?
C4B C10B 1.520(5) . ?
C5B C6B 1.391(5) . ?
C6B C7B 1.441(5) . ?
C7B C8B 1.416(5) . ?
C7B C13B 1.496(5) . ?
C8B C9B 1.408(5) . ?
C10B C11B 1.529(6) . ?
C10B C12B 1.523(6) . ?
C4D C5D 1.419(8) . ?
C4D C9D 1.417(7) . ?
C4D C10D 1.500(17) . ?
C5D C6D 1.392(8) . ?
C6D C7D 1.427(7) . ?
C7D C8D 1.412(7) . ?
C7D C13D 1.510(9) . ?
C8D C9D 1.394(8) . ?
C10D C11D 1.513(16) . ?
C10D C12D 1.473(19) . ?
Ru1A Cl1A 2.4035(6) . ?
Ru1A O1A 2.0874(15) . ?
Ru1A N1A 2.114(2) . ?
Ru1A C4A 2.198(2) . ?
Ru1A C5A 2.178(2) . ?
Ru1A C6A 2.161(2) . ?
Ru1A C7A 2.169(3) . ?
Ru1A C8A 2.146(2) . ?
Ru1A C9A 2.171(2) . ?
O1A C1A 1.250(3) . ?
N1A N2A 1.425(3) . ?
N2A C1A 1.311(3) . ?
C1A C2A 1.503(3) . ?
C2A C3C 1.531(9) . ?
C2A C3A 1.529(5) . ?
C4A C5A 1.435(4) . ?
C4A C9A 1.405(4) . ?
C4A C10A 1.509(4) . ?
C5A C6A 1.400(4) . ?
C6A C7A 1.424(4) . ?
C7A C8A 1.409(4) . ?
C7A C13A 1.490(4) . ?
C8A C9A 1.417(4) . ?
C10A C11A 1.546(4) . ?
C10A C12A 1.526(4) . ?

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
O1B Ru1B N1B 77.75(7) . . ?
O1B Ru1B C4B 91.44(12) . . ?
O1B Ru1B C5B 93.44(19) . . ?
O1B Ru1B C6B 119.55(17) . . ?
O1B Ru1B C7B 158.13(11) . . ?
O1B Ru1B C8B 154.75(14) . . ?
O1B Ru1B C9B 116.94(13) . . ?
O1B Ru1B C4D 101.1(4) . . ?
O1B Ru1B C5D 93.1(6) . . ?
O1B Ru1B C8D 169.3(4) . . ?
O1B Ru1B C9D 132.7(4) . . ?
N1B Ru1B C4B 116.32(12) . . ?
N1B Ru1B C5B 153.60(12) . . ?
N1B Ru1B C6B 162.46(16) . . ?
N1B Ru1B C7B 123.78(12) . . ?
N1B Ru1B C8B 96.85(14) . . ?
N1B Ru1B C9B 93.31(12) . . ?
N1B Ru1B C4D 107.8(4) . . ?
N1B Ru1B C5D 142.9(4) . . ?
N1B Ru1B C8D 103.2(4) . . ?
N1B Ru1B C9D 92.2(4) . . ?
C5B Ru1B C4B 38.22(12) . . ?
C5B Ru1B C7B 68.8(2) . . ?
C6B Ru1B C4B 68.92(19) . . ?
C6B Ru1B C5B 37.39(14) . . ?
C6B Ru1B C7B 38.76(16) . . ?
C7B Ru1B C4B 82.36(19) . . ?
C8B Ru1B C4B 68.60(15) . . ?
C8B Ru1B C5B 80.5(2) . . ?
C8B Ru1B C6B 68.8(2) . . ?
C8B Ru1B C7B 38.17(14) . . ?
C8B Ru1B C9B 38.10(13) . . ?
C9B Ru1B C4B 37.85(11) . . ?
C9B Ru1B C5B 68.31(16) . . ?
C9B Ru1B C6B 81.5(2) . . ?
C9B Ru1B C7B 69.44(18) . . ?
C4D Ru1B C8D 68.3(4) . . ?
C5D Ru1B C4D 38.2(3) . . ?
C5D Ru1B C8D 79.7(7) . . ?
C5D Ru1B C9D 67.6(6) . . ?
C9D Ru1B C4D 38.1(2) . . ?
C9D Ru1B C8D 37.0(3) . . ?
C1B O1B Ru1B 113.84(15) . . ?
N2B N1B Ru1B 108.86(15) . . ?
C1B N2B N1B 117.7(2) . . ?
O1B C1B N2B 121.8(2) . . ?
O1B C1B C2B 120.9(2) . . ?
N2B C1B C2B 117.3(2) . . ?
C1B C2B C3B 113.8(2) . . ?
C5B C4B Ru1B 69.8(3) . . ?
C5B C4B C10B 120.9(4) . . ?
C9B C4B Ru1B 69.5(2) . . ?
C9B C4B C5B 117.3(4) . . ?
C9B C4B C10B 121.8(4) . . ?
C10B C4B Ru1B 131.8(3) . . ?
C4B C5B Ru1B 72.0(3) . . ?
C6B C5B Ru1B 70.9(5) . . ?
C6B C5B C4B 122.1(6) . . ?
C5B C6B Ru1B 71.7(4) . . ?
C5B C6B C7B 120.5(6) . . ?
C7B C6B Ru1B 71.1(4) . . ?
C6B C7B Ru1B 70.2(4) . . ?
C6B C7B C13B 120.9(4) . . ?
C8B C7B Ru1B 70.0(3) . . ?
C8B C7B C6B 117.2(4) . . ?
C8B C7B C13B 121.8(4) . . ?
C13B C7B Ru1B 129.1(4) . . ?
C7B C8B Ru1B 71.9(3) . . ?
C9B C8B Ru1B 71.3(3) . . ?
C9B C8B C7B 122.1(4) . . ?
C4B C9B Ru1B 72.6(2) . . ?
C8B C9B Ru1B 70.6(2) . . ?
C8B C9B C4B 120.7(4) . . ?
C4B C10B C11B 108.7(3) . . ?
C4B C10B C12B 114.3(3) . . ?
C12B C10B C11B 110.7(4) . . ?
C5D C4D Ru1B 70.6(11) . . ?
C5D C4D C10D 121.0(13) . . ?
C9D C4D Ru1B 70.8(8) . . ?
C9D C4D C5D 116.6(14) . . ?
C9D C4D C10D 122.3(11) . . ?
C10D C4D Ru1B 132.0(10) . . ?
C4D C5D Ru1B 71.3(10) . . ?
C6D C5D Ru1B 74.0(15) . . ?
C6D C5D C4D 120.7(19) . . ?
C5D C6D Ru1B 69.1(14) . . ?
C5D C6D C7D 122.4(19) . . ?
C7D C6D Ru1B 74.2(13) . . ?
C6D C7D Ru1B 69.1(14) . . ?
C6D C7D C13D 124.7(14) . . ?
C8D C7D Ru1B 68.9(10) . . ?
C8D C7D C6D 116.8(14) . . ?
C8D C7D C13D 118.4(13) . . ?
C13D C7D Ru1B 130.0(14) . . ?
C7D C8D Ru1B 74.6(11) . . ?
C9D C8D Ru1B 69.5(9) . . ?
C9D C8D C7D 120.6(14) . . ?
C4D C9D Ru1B 71.1(8) . . ?
C8D C9D Ru1B 73.5(10) . . ?
C8D C9D C4D 122.8(13) . . ?
C4D C10D C11D 109.3(10) . . ?
C12D C10D C4D 115.3(10) . . ?
C12D C10D C11D 111.5(10) . . ?
O1A Ru1A Cl1A 85.48(5) . . ?
O1A Ru1A N1A 77.60(7) . . ?
O1A Ru1A C4A 153.87(8) . . ?
O1A Ru1A C5A 115.93(8) . . ?
O1A Ru1A C6A 90.52(8) . . ?
O1A Ru1A C7A 91.02(8) . . ?
O1A Ru1A C8A 119.35(8) . . ?
O1A Ru1A C9A 157.65(8) . . ?
N1A Ru1A Cl1A 82.02(7) . . ?
N1A Ru1A C4A 128.24(9) . . ?
N1A Ru1A C5A 166.47(9) . . ?
N1A Ru1A C6A 149.03(10) . . ?
N1A Ru1A C7A 112.42(10) . . ?
N1A Ru1A C8A 92.59(9) . . ?
N1A Ru1A C9A 99.60(9) . . ?
C4A Ru1A Cl1A 93.78(7) . . ?
C5A Ru1A Cl1A 98.44(8) . . ?
C5A Ru1A C4A 38.28(10) . . ?
C6A Ru1A Cl1A 125.95(8) . . ?
C6A Ru1A C4A 68.81(10) . . ?
C6A Ru1A C5A 37.65(10) . . ?
C6A Ru1A C7A 38.41(10) . . ?
C6A Ru1A C9A 80.65(9) . . ?
C7A Ru1A Cl1A 164.07(8) . . ?
C7A Ru1A C4A 82.57(10) . . ?
C7A Ru1A C5A 69.18(10) . . ?
C7A Ru1A C9A 69.32(9) . . ?
C8A Ru1A Cl1A 152.99(7) . . ?
C8A Ru1A C4A 68.84(10) . . ?
C8A Ru1A C5A 80.85(10) . . ?
C8A Ru1A C6A 68.29(10) . . ?
C8A Ru1A C7A 38.13(9) . . ?
C8A Ru1A C9A 38.31(9) . . ?
C9A Ru1A Cl1A 116.32(7) . . ?
C9A Ru1A C4A 37.49(10) . . ?
C9A Ru1A C5A 67.97(10) . . ?
C1A O1A Ru1A 114.18(15) . . ?
N2A N1A Ru1A 108.90(14) . . ?
C1A N2A N1A 117.3(2) . . ?
O1A C1A N2A 121.8(2) . . ?
O1A C1A C2A 119.9(2) . . ?
N2A C1A C2A 118.2(2) . . ?
C1A C2A C3C 107.6(11) . . ?
C1A C2A C3A 110.4(4) . . ?
C5A C4A Ru1A 70.09(14) . . ?
C5A C4A C10A 118.7(3) . . ?
C9A C4A Ru1A 70.21(13) . . ?
C9A C4A C5A 117.8(2) . . ?
C9A C4A C10A 123.5(2) . . ?
C10A C4A Ru1A 128.31(18) . . ?
C4A C5A Ru1A 71.62(14) . . ?
C6A C5A Ru1A 70.50(14) . . ?
C6A C5A C4A 120.6(3) . . ?
C5A C6A Ru1A 71.85(15) . . ?
C5A C6A C7A 121.8(2) . . ?
C7A C6A Ru1A 71.11(14) . . ?
C6A C7A Ru1A 70.48(15) . . ?
C6A C7A C13A 121.5(2) . . ?
C8A C7A Ru1A 70.05(14) . . ?
C8A C7A C6A 117.1(2) . . ?
C8A C7A C13A 121.1(3) . . ?
C13A C7A Ru1A 125.38(17) . . ?
C7A C8A Ru1A 71.82(15) . . ?
C7A C8A C9A 121.7(2) . . ?
C9A C8A Ru1A 71.82(14) . . ?
C4A C9A Ru1A 72.30(14) . . ?
C4A C9A C8A 121.0(2) . . ?
C8A C9A Ru1A 69.87(13) . . ?
C4A C10A C11A 108.5(2) . . ?
C4A C10A C12A 113.7(2) . . ?
C12A C10A C11A 111.2(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1B H1BA Cl3 0.87(3) 2.54(3) 3.352(2) 156(2) 3_666
N1B H1BB Cl3 0.80(3) 2.41(3) 3.198(2) 169(3) 1_655
N2B H2B Cl2 0.89(3) 2.16(3) 3.051(2) 172(3) 1_655
N1A H1AA Cl3 0.79(3) 2.36(3) 3.137(2) 167(3) .
N2A H2A Cl2 0.85(3) 2.19(3) 3.035(2) 175(3) .
N1A H1AB Cl1B 0.89(3) 2.54(3) 3.218(2) 133(2) 3_666

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
Ru1B O1B C1B N2B -1.5(3) . . . . ?
Ru1B O1B C1B C2B 179.23(18) . . . . ?
Ru1B N1B N2B C1B 1.7(3) . . . . ?
Ru1B C4B C5B C6B -52.4(7) . . . . ?
Ru1B C4B C9B C8B 53.8(4) . . . . ?
Ru1B C4B C10B C11B 170.9(3) . . . . ?
Ru1B C4B C10B C12B 46.8(5) . . . . ?
Ru1B C5B C6B C7B -53.7(7) . . . . ?
Ru1B C6B C7B C8B -53.5(6) . . . . ?
Ru1B C6B C7B C13B 124.5(6) . . . . ?
Ru1B C7B C8B C9B -52.9(5) . . . . ?
Ru1B C8B C9B C4B -54.7(4) . . . . ?
Ru1B C4D C5D C6D -57(2) . . . . ?
Ru1B C4D C9D C8D 54.6(15) . . . . ?
Ru1B C4D C10D C11D -171.4(10) . . . . ?
Ru1B C4D C10D C12D -44.9(15) . . . . ?
Ru1B C5D C6D C7D -54(3) . . . . ?
Ru1B C6D C7D C8D -51(2) . . . . ?
Ru1B C6D C7D C13D 125(2) . . . . ?
Ru1B C7D C8D C9D -54.3(17) . . . . ?
Ru1B C8D C9D C4D -53.6(14) . . . . ?
O1B C1B C2B C3B -31.0(4) . . . . ?
N1B N2B C1B O1B -0.2(3) . . . . ?
N1B N2B C1B C2B 179.1(2) . . . . ?
N2B C1B C2B C3B 149.6(2) . . . . ?
C4B C5B C6B Ru1B 52.9(6) . . . . ?
C4B C5B C6B C7B -0.8(12) . . . . ?
C5B C4B C9B Ru1B -52.5(5) . . . . ?
C5B C4B C9B C8B 1.3(7) . . . . ?
C5B C4B C10B C11B -99.4(6) . . . . ?
C5B C4B C10B C12B 136.5(5) . . . . ?
C5B C6B C7B Ru1B 54.0(7) . . . . ?
C5B C6B C7B C8B 0.5(12) . . . . ?
C5B C6B C7B C13B 178.5(7) . . . . ?
C6B C7B C8B Ru1B 53.6(6) . . . . ?
C6B C7B C8B C9B 0.7(10) . . . . ?
C7B C8B C9B Ru1B 53.1(5) . . . . ?
C7B C8B C9B C4B -1.6(8) . . . . ?
C9B C4B C5B Ru1B 52.4(4) . . . . ?
C9B C4B C5B C6B -0.1(10) . . . . ?
C9B C4B C10B C11B 80.9(5) . . . . ?
C9B C4B C10B C12B -43.3(6) . . . . ?
C10B C4B C5B Ru1B -127.4(4) . . . . ?
C10B C4B C5B C6B -179.8(6) . . . . ?
C10B C4B C9B Ru1B 127.2(4) . . . . ?
C10B C4B C9B C8B -179.0(4) . . . . ?
C13B C7B C8B Ru1B -124.3(6) . . . . ?
C13B C7B C8B C9B -177.2(5) . . . . ?
C4D C5D C6D Ru1B 56(2) . . . . ?
C4D C5D C6D C7D 2(4) . . . . ?
C5D C4D C9D Ru1B -55.4(15) . . . . ?
C5D C4D C9D C8D -1(3) . . . . ?
C5D C4D C10D C11D -80.4(19) . . . . ?
C5D C4D C10D C12D 46(2) . . . . ?
C5D C6D C7D Ru1B 52(2) . . . . ?
C5D C6D C7D C8D 0(4) . . . . ?
C5D C6D C7D C13D 177(2) . . . . ?
C6D C7D C8D Ru1B 51(2) . . . . ?
C6D C7D C8D C9D -3(3) . . . . ?
C7D C8D C9D Ru1B 56.7(19) . . . . ?
C7D C8D C9D C4D 3(3) . . . . ?
C9D C4D C5D Ru1B 55.5(14) . . . . ?
C9D C4D C5D C6D -2(3) . . . . ?
C9D C4D C10D C11D 96.0(16) . . . . ?
C9D C4D C10D C12D -137.5(14) . . . . ?
C10D C4D C5D Ru1B -128.0(14) . . . . ?
C10D C4D C5D C6D 175(2) . . . . ?
C10D C4D C9D Ru1B 128.1(14) . . . . ?
C10D C4D C9D C8D -177.2(14) . . . . ?
C13D C7D C8D Ru1B -125.1(19) . . . . ?
C13D C7D C8D C9D -179.4(15) . . . . ?
Ru1A O1A C1A N2A 2.2(3) . . . . ?
Ru1A O1A C1A C2A -175.92(18) . . . . ?
Ru1A N1A N2A C1A 5.2(3) . . . . ?
Ru1A C4A C5A C6A -52.7(2) . . . . ?
Ru1A C4A C9A C8A 52.2(2) . . . . ?
Ru1A C4A C10A C11A -161.2(2) . . . . ?
Ru1A C4A C10A C12A 74.5(3) . . . . ?
Ru1A C5A C6A C7A -52.8(2) . . . . ?
Ru1A C6A C7A C8A -54.00(19) . . . . ?
Ru1A C6A C7A C13A 120.2(2) . . . . ?
Ru1A C7A C8A C9A -53.9(2) . . . . ?
Ru1A C8A C9A C4A -53.3(2) . . . . ?
O1A C1A C2A C3C 86.8(14) . . . . ?
O1A C1A C2A C3A 67.1(8) . . . . ?
N1A N2A C1A O1A -5.2(4) . . . . ?
N1A N2A C1A C2A 172.9(2) . . . . ?
N2A C1A C2A C3C -91.4(14) . . . . ?
N2A C1A C2A C3A -111.1(8) . . . . ?
C4A C5A C6A Ru1A 53.2(2) . . . . ?
C4A C5A C6A C7A 0.4(4) . . . . ?
C5A C4A C9A Ru1A -53.2(2) . . . . ?
C5A C4A C9A C8A -1.1(3) . . . . ?
C5A C4A C10A C11A -74.8(3) . . . . ?
C5A C4A C10A C12A 160.9(2) . . . . ?
C5A C6A C7A Ru1A 53.2(2) . . . . ?
C5A C6A C7A C8A -0.8(3) . . . . ?
C5A C6A C7A C13A 173.4(2) . . . . ?
C6A C7A C8A Ru1A 54.21(19) . . . . ?
C6A C7A C8A C9A 0.3(3) . . . . ?
C7A C8A C9A Ru1A 53.9(2) . . . . ?
C7A C8A C9A C4A 0.7(3) . . . . ?
C9A C4A C5A Ru1A 53.29(19) . . . . ?
C9A C4A C5A C6A 0.6(4) . . . . ?
C9A C4A C10A C11A 108.5(3) . . . . ?
C9A C4A C10A C12A -15.8(4) . . . . ?
C10A C4A C5A Ru1A -123.6(2) . . . . ?
C10A C4A C5A C6A -176.3(2) . . . . ?
C10A C4A C9A Ru1A 123.5(2) . . . . ?
C10A C4A C9A C8A 175.7(2) . . . . ?
C13A C7A C8A Ru1A -120.0(2) . . . . ?
C13A C7A C8A C9A -173.9(2) . . . . ?

