# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_mo_CHEM0426
_database_code_depnum_ccdc_archive 'CCDC 1589975'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 Cl2 N4 Ru, Cl O4'
_chemical_formula_sum            'C20 H28 Cl3 N4 O4 Ru'
_chemical_formula_weight         595.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0085(6)
_cell_length_b                   13.2457(7)
_cell_length_c                   15.8552(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.636(2)
_cell_angle_gamma                90
_cell_volume                     2309.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    331
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.062
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 1024
_diffrn_reflns_number            24259
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4088
_reflns_number_gt                3408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+2.9858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4088
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.86901(2) 0.54962(2) 0.26260(2) 0.01502(8) Uani 1 1 d . . . . .
Cl1 Cl 1.04135(6) 0.44752(6) 0.25867(5) 0.02461(17) Uani 1 1 d . . . . .
Cl2 Cl 0.98202(7) 0.68943(6) 0.31031(5) 0.02556(18) Uani 1 1 d . . . . .
N1 N 0.8352(2) 0.51738(18) 0.38710(14) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.7045(2) 0.62868(19) 0.27611(15) 0.0225(6) Uani 1 1 d . . . . .
N3 N 0.7543(2) 0.43714(18) 0.20723(15) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.8865(2) 0.58127(18) 0.13529(15) 0.0191(5) Uani 1 1 d . . . . .
C1 C 0.8849(3) 0.4423(2) 0.43415(19) 0.0260(7) Uani 1 1 d . . . . .
H1 H 0.9425 0.3990 0.4098 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8555(3) 0.4262(3) 0.5160(2) 0.0353(9) Uani 1 1 d . . . . .
H2 H 0.8920 0.3723 0.5476 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7739(3) 0.4875(3) 0.5517(2) 0.0410(9) Uani 1 1 d . . . . .
H3 H 0.7532 0.4774 0.6085 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7213(3) 0.5647(3) 0.5049(2) 0.0382(9) Uani 1 1 d . . . . .
H4 H 0.6637 0.6083 0.5290 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7533(3) 0.5780(2) 0.42214(19) 0.0241(7) Uani 1 1 d . . . . .
C6 C 0.7037(3) 0.6607(2) 0.36647(19) 0.0274(7) Uani 1 1 d . . . . .
H6A H 0.7538 0.7222 0.3750 0.033 Uiso 1 1 calc R U . . .
H6B H 0.6196 0.6768 0.3814 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6931(3) 0.7197(3) 0.2221(2) 0.0343(8) Uani 1 1 d . . . . .
H7A H 0.7676 0.7600 0.2287 0.051 Uiso 1 1 calc R U . . .
H7B H 0.6236 0.7600 0.2388 0.051 Uiso 1 1 calc R U . . .
H7C H 0.6806 0.6992 0.1629 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6010(3) 0.5519(3) 0.2612(2) 0.0336(8) Uani 1 1 d . . . . .
H8 H 0.5991 0.5092 0.3131 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4760(3) 0.6024(3) 0.2498(2) 0.0313(8) Uani 1 1 d . . . . .
H9A H 0.4768 0.6517 0.2029 0.038 Uiso 1 1 calc R U . . .
H9B H 0.4571 0.6391 0.3020 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3782(3) 0.5218(4) 0.2302(3) 0.0534(12) Uani 1 1 d . . . . .
H10A H 0.3703 0.4784 0.2805 0.064 Uiso 1 1 calc R U . . .
H10B H 0.2991 0.5555 0.2183 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4071(3) 0.4581(3) 0.1576(3) 0.0475(10) Uani 1 1 d . . . . .
H11A H 0.4083 0.5002 0.1060 0.057 Uiso 1 1 calc R U . . .
H11B H 0.3433 0.4060 0.1486 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5294(3) 0.4074(3) 0.1726(2) 0.0296(8) Uani 1 1 d . . . . .
H12A H 0.5486 0.3675 0.1221 0.036 Uiso 1 1 calc R U . . .
H12B H 0.5256 0.3604 0.2209 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6293(3) 0.4842(3) 0.1907(2) 0.0326(8) Uani 1 1 d . . . . .
H13 H 0.6341 0.5272 0.1392 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7536(3) 0.3416(2) 0.25699(19) 0.0250(7) Uani 1 1 d . . . . .
H14A H 0.7109 0.3527 0.3091 0.038 Uiso 1 1 calc R U . . .
H14B H 0.8375 0.3207 0.2711 0.038 Uiso 1 1 calc R U . . .
H14C H 0.7120 0.2887 0.2235 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8047(3) 0.4139(2) 0.12350(18) 0.0244(7) Uani 1 1 d . . . . .
H15A H 0.8750 0.3677 0.1314 0.029 Uiso 1 1 calc R U . . .
H15B H 0.7420 0.3797 0.0870 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8440(3) 0.5086(2) 0.08208(18) 0.0211(7) Uani 1 1 d . . . . .
C17 C 0.8429(3) 0.5209(3) -0.00440(19) 0.0274(8) Uani 1 1 d . . . . .
H17 H 0.8118 0.4691 -0.0407 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8868(3) 0.6082(3) -0.03738(19) 0.0297(8) Uani 1 1 d . . . . .
H18 H 0.8865 0.6179 -0.0968 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9313(3) 0.6818(3) 0.0168(2) 0.0337(8) Uani 1 1 d . . . . .
H19 H 0.9628 0.7429 -0.0047 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9299(3) 0.6662(3) 0.1023(2) 0.0291(8) Uani 1 1 d . . . . .
H20 H 0.9607 0.7174 0.1394 0.035 Uiso 1 1 calc R U . . .
Cl3 Cl 0.56758(8) 0.26033(7) 0.46667(5) 0.0373(2) Uani 1 1 d . . . . .
O1 O 0.6754(3) 0.2093(2) 0.44514(19) 0.0639(9) Uani 1 1 d . . . . .
O2 O 0.4669(3) 0.1924(3) 0.46720(17) 0.0667(9) Uani 1 1 d . . . . .
O3 O 0.5849(3) 0.3036(2) 0.54877(16) 0.0565(8) Uani 1 1 d . . . . .
O4 O 0.5403(3) 0.3366(2) 0.40518(17) 0.0560(8) 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
Ru1 N1 2.070(2) . ?
Ru1 N4 2.079(2) . ?
Ru1 N2 2.112(2) . ?
Ru1 N3 2.117(2) . ?
Ru1 Cl1 2.3331(8) . ?
Ru1 Cl2 2.3373(8) . ?
N1 C1 1.345(4) . ?
N1 C5 1.346(4) . ?
N2 C7 1.481(4) . ?
N2 C6 1.495(4) . ?
N2 C8 1.537(4) . ?
N3 C14 1.491(4) . ?
N3 C15 1.495(4) . ?
N3 C13 1.522(4) . ?
N4 C20 1.337(4) . ?
N4 C16 1.349(4) . ?
C1 C2 1.369(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.354(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.494(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.478(5) . ?
C8 C9 1.533(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.538(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.474(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.489(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.380(4) . ?
C17 C18 1.366(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Cl3 O1 1.421(3) . ?
Cl3 O4 1.426(3) . ?
Cl3 O3 1.427(3) . ?
Cl3 O2 1.428(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N4 174.93(9) . . ?
N1 Ru1 N2 79.21(10) . . ?
N4 Ru1 N2 96.70(9) . . ?
N1 Ru1 N3 96.90(9) . . ?
N4 Ru1 N3 79.60(9) . . ?
N2 Ru1 N3 83.85(9) . . ?
N1 Ru1 Cl1 95.05(7) . . ?
N4 Ru1 Cl1 88.81(7) . . ?
N2 Ru1 Cl1 173.00(7) . . ?
N3 Ru1 Cl1 92.94(7) . . ?
N1 Ru1 Cl2 88.36(7) . . ?
N4 Ru1 Cl2 94.75(7) . . ?
N2 Ru1 Cl2 91.18(7) . . ?
N3 Ru1 Cl2 171.95(7) . . ?
Cl1 Ru1 Cl2 92.67(3) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Ru1 126.5(2) . . ?
C5 N1 Ru1 115.06(19) . . ?
C7 N2 C6 108.6(2) . . ?
C7 N2 C8 114.0(2) . . ?
C6 N2 C8 107.4(2) . . ?
C7 N2 Ru1 113.3(2) . . ?
C6 N2 Ru1 106.29(17) . . ?
C8 N2 Ru1 106.82(18) . . ?
C14 N3 C15 107.8(2) . . ?
C14 N3 C13 114.3(2) . . ?
C15 N3 C13 107.5(2) . . ?
C14 N3 Ru1 113.26(17) . . ?
C15 N3 Ru1 105.92(17) . . ?
C13 N3 Ru1 107.48(17) . . ?
C20 N4 C16 118.4(3) . . ?
C20 N4 Ru1 126.8(2) . . ?
C16 N4 Ru1 114.73(19) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 123.4(3) . . ?
C5 C6 N2 109.9(2) . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N2 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 113.3(3) . . ?
C13 C8 N2 109.7(3) . . ?
C9 C8 N2 112.6(3) . . ?
C13 C8 H8 107.0 . . ?
C9 C8 H8 107.0 . . ?
N2 C8 H8 107.0 . . ?
C8 C9 C10 109.7(3) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 112.4(3) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.4(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 112.0(3) . . ?
C8 C13 N3 109.8(3) . . ?
C12 C13 N3 113.6(3) . . ?
C8 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
N3 C13 H13 107.0 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N3 110.2(2) . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
N3 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 121.6(3) . . ?
N4 C16 C15 115.1(2) . . ?
C17 C16 C15 123.2(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N4 C20 C19 122.2(3) . . ?
N4 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O1 Cl3 O4 108.93(17) . . ?
O1 Cl3 O3 109.38(18) . . ?
O4 Cl3 O3 110.77(19) . . ?
O1 Cl3 O2 111.0(2) . . ?
O4 Cl3 O2 108.14(18) . . ?
O3 Cl3 O2 108.59(17) . . ?

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
C5 N1 C1 C2 -0.3(4) . . . . ?
Ru1 N1 C1 C2 -179.1(2) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C1 N1 C5 C4 0.6(4) . . . . ?
Ru1 N1 C5 C4 179.6(2) . . . . ?
C1 N1 C5 C6 179.0(3) . . . . ?
Ru1 N1 C5 C6 -2.1(3) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C4 C5 C6 -178.6(3) . . . . ?
N1 C5 C6 N2 29.0(4) . . . . ?
C4 C5 C6 N2 -152.7(3) . . . . ?
C7 N2 C6 C5 -162.3(3) . . . . ?
C8 N2 C6 C5 74.0(3) . . . . ?
Ru1 N2 C6 C5 -40.1(3) . . . . ?
C7 N2 C8 C13 85.6(3) . . . . ?
C6 N2 C8 C13 -154.0(3) . . . . ?
Ru1 N2 C8 C13 -40.3(3) . . . . ?
C7 N2 C8 C9 -41.5(4) . . . . ?
C6 N2 C8 C9 78.9(3) . . . . ?
Ru1 N2 C8 C9 -167.4(2) . . . . ?
C13 C8 C9 C10 51.6(4) . . . . ?
N2 C8 C9 C10 176.8(3) . . . . ?
C8 C9 C10 C11 -54.1(4) . . . . ?
C9 C10 C11 C12 57.3(5) . . . . ?
C10 C11 C12 C13 -56.5(4) . . . . ?
C9 C8 C13 C12 -52.6(4) . . . . ?
N2 C8 C13 C12 -179.4(3) . . . . ?
C9 C8 C13 N3 -179.8(3) . . . . ?
N2 C8 C13 N3 53.4(4) . . . . ?
C11 C12 C13 C8 54.3(4) . . . . ?
C11 C12 C13 N3 179.4(3) . . . . ?
C14 N3 C13 C8 87.9(3) . . . . ?
C15 N3 C13 C8 -152.4(3) . . . . ?
Ru1 N3 C13 C8 -38.7(3) . . . . ?
C14 N3 C13 C12 -38.3(4) . . . . ?
C15 N3 C13 C12 81.4(3) . . . . ?
Ru1 N3 C13 C12 -165.0(2) . . . . ?
C14 N3 C15 C16 -162.3(2) . . . . ?
C13 N3 C15 C16 74.0(3) . . . . ?
Ru1 N3 C15 C16 -40.7(3) . . . . ?
C20 N4 C16 C17 -1.0(4) . . . . ?
Ru1 N4 C16 C17 176.3(2) . . . . ?
C20 N4 C16 C15 176.2(3) . . . . ?
Ru1 N4 C16 C15 -6.5(3) . . . . ?
N3 C15 C16 N4 32.5(4) . . . . ?
N3 C15 C16 C17 -150.3(3) . . . . ?
N4 C16 C17 C18 0.6(5) . . . . ?
C15 C16 C17 C18 -176.3(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C16 N4 C20 C19 0.6(5) . . . . ?
Ru1 N4 C20 C19 -176.3(2) . . . . ?
C18 C19 C20 N4 0.1(5) . . . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_cxy355
_database_code_depnum_ccdc_archive 'CCDC 1589977'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_audit_creation_date             2016-01-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 Cl2 N4 Ru, C2 H3 N, Cl O4'
_chemical_formula_sum            'C22 H29 Cl3 N5 O4 Ru'
_chemical_formula_weight         634.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6233(10)
_cell_length_b                   12.5838(16)
_cell_length_c                   23.552(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2555.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.55
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.185
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.5604.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36238
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.717
_diffrn_reflns_theta_min         3.753
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                4546
_reflns_number_total             4555
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.068
_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)+(0.0226P)²+1.2812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C17(H17), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.57876(3) 0.63527(2) 0.18700(2) 0.00905(7) Uani 1 1 d . . . . .
Cl1 Cl 0.36754(9) 0.73173(6) 0.15069(3) 0.01679(16) Uani 1 1 d . . . . .
Cl2 Cl 0.67556(9) 0.77342(6) 0.24311(3) 0.01648(16) Uani 1 1 d . . . . .
N1 N 0.7042(3) 0.68060(19) 0.11502(10) 0.0123(5) Uani 1 1 d . . . . .
N2 N 0.5328(3) 0.50655(19) 0.13225(10) 0.0105(5) Uani 1 1 d . . . . .
N3 N 0.7404(3) 0.52760(19) 0.22216(10) 0.0110(5) Uani 1 1 d . . . . .
N4 N 0.4601(3) 0.58177(19) 0.25871(10) 0.0119(5) Uani 1 1 d . . . . .
C1 C 0.8145(4) 0.7551(2) 0.11291(14) 0.0168(7) Uani 1 1 d . . . . .
H1 H 0.8413 0.7922 0.1467 0.020 Uiso 1 1 calc R . . . .
C2 C 0.8907(4) 0.7798(3) 0.06306(15) 0.0244(8) Uani 1 1 d . . . . .
H2 H 0.9680 0.8335 0.0625 0.029 Uiso 1 1 calc R . . . .
C3 C 0.8533(4) 0.7256(3) 0.01407(14) 0.0222(7) Uani 1 1 d . . . . .
H3 H 0.9046 0.7415 -0.0206 0.027 Uiso 1 1 calc R . . . .
C4 C 0.7401(4) 0.6476(2) 0.01609(13) 0.0166(6) Uani 1 1 d . . . . .
H4 H 0.7133 0.6088 -0.0171 0.020 Uiso 1 1 calc R . . . .
C5 C 0.6663(4) 0.6272(2) 0.06726(12) 0.0132(6) Uani 1 1 d . . . . .
C6 C 0.5368(4) 0.5491(2) 0.07274(12) 0.0138(6) Uani 1 1 d . . . . .
H6A H 0.5521 0.4900 0.0456 0.017 Uiso 1 1 calc R . . . .
H6B H 0.4370 0.5842 0.0638 0.017 Uiso 1 1 calc R . . . .
C7 C 0.3855(4) 0.4457(2) 0.14089(13) 0.0134(6) Uani 1 1 d . . . . .
H7A H 0.2959 0.4848 0.1250 0.016 Uiso 1 1 calc R . . . .
H7B H 0.3668 0.4325 0.1818 0.016 Uiso 1 1 calc R . . . .
C8 C 0.4111(4) 0.3414(2) 0.10919(13) 0.0169(6) Uani 1 1 d . . . . .
H8A H 0.3843 0.3490 0.0685 0.020 Uiso 1 1 calc R . . . .
H8B H 0.3478 0.2837 0.1259 0.020 Uiso 1 1 calc R . . . .
C9 C 0.5860(4) 0.3190(2) 0.11679(13) 0.0181(6) Uani 1 1 d . . . . .
H9A H 0.6334 0.2982 0.0802 0.022 Uiso 1 1 calc R . . . .
H9B H 0.6024 0.2609 0.1445 0.022 Uiso 1 1 calc R . . . .
C10 C 0.6582(4) 0.4239(2) 0.13880(12) 0.0117(6) Uani 1 1 d . . . . .
H10 H 0.7500 0.4434 0.1151 0.014 Uiso 1 1 calc R . . . .
C11 C 0.7051(4) 0.4169(2) 0.20092(12) 0.0118(6) Uani 1 1 d . . . . .
H11 H 0.6193 0.3848 0.2237 0.014 Uiso 1 1 calc R . . . .
C12 C 0.8553(4) 0.3533(2) 0.20943(13) 0.0157(6) Uani 1 1 d . . . . .
H12A H 0.8789 0.3105 0.1752 0.019 Uiso 1 1 calc R . . . .
H12B H 0.8453 0.3048 0.2423 0.019 Uiso 1 1 calc R . . . .
C13 C 0.9844(4) 0.4362(3) 0.22013(16) 0.0220(7) Uani 1 1 d . . . . .
H13A H 1.0214 0.4325 0.2599 0.026 Uiso 1 1 calc R . . . .
H13B H 1.0733 0.4241 0.1944 0.026 Uiso 1 1 calc R . . . .
C14 C 0.9085(4) 0.5435(2) 0.20814(13) 0.0148(6) Uani 1 1 d . . . . .
H14A H 0.9543 0.5998 0.2323 0.018 Uiso 1 1 calc R . . . .
H14B H 0.9215 0.5636 0.1678 0.018 Uiso 1 1 calc R . . . .
C15 C 0.7182(4) 0.5293(2) 0.28522(12) 0.0150(6) Uani 1 1 d . . . . .
H15A H 0.7619 0.4638 0.3021 0.018 Uiso 1 1 calc R . . . .
H15B H 0.7733 0.5910 0.3017 0.018 Uiso 1 1 calc R . . . .
C16 C 0.5488(4) 0.5365(2) 0.29864(12) 0.0132(6) Uani 1 1 d . . . . .
C17 C 0.4881(4) 0.5015(3) 0.34969(13) 0.0187(7) Uani 1 1 d . . . . .
H17 H 0.5530 0.4688 0.3772 0.022 Uiso 1 1 calc R . . . .
C18 C 0.3307(4) 0.5150(3) 0.36016(14) 0.0204(7) Uani 1 1 d . . . . .
H18 H 0.2865 0.4930 0.3952 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2395(4) 0.5613(2) 0.31839(14) 0.0197(7) Uani 1 1 d . . . . .
H19 H 0.1314 0.5710 0.3243 0.024 Uiso 1 1 calc R . . . .
C20 C 0.3074(4) 0.5929(2) 0.26821(13) 0.0149(6) Uani 1 1 d . . . . .
H20 H 0.2444 0.6236 0.2395 0.018 Uiso 1 1 calc R . . . .
N5 N 0.4693(4) 0.4962(3) 0.57565(15) 0.0432(10) Uani 1 1 d . . . . .
C21 C 0.4449(4) 0.6384(3) 0.49718(14) 0.0260(7) Uani 1 1 d . . . . .
H21A H 0.5114 0.6192 0.4650 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.4775 0.7074 0.5124 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.3369 0.6429 0.4844 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.4580(4) 0.5586(3) 0.54093(14) 0.0251(8) Uani 1 1 d . . . . .
Cl3 Cl 0.92757(10) 0.59840(6) 0.42601(3) 0.01698(16) Uani 1 1 d . . . . .
O1 O 0.9228(3) 0.67993(18) 0.38345(10) 0.0260(5) Uani 1 1 d . . . . .
O2 O 1.0735(3) 0.6024(2) 0.45543(10) 0.0330(6) Uani 1 1 d . . . . .
O3 O 0.8048(3) 0.6135(2) 0.46641(10) 0.0297(6) Uani 1 1 d . . . . .
O4 O 0.9110(4) 0.49630(19) 0.39952(10) 0.0303(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3499(8) . ?
Ru1 Cl2 2.3378(7) . ?
Ru1 N1 2.090(2) . ?
Ru1 N2 2.108(2) . ?
Ru1 N3 2.113(2) . ?
Ru1 N4 2.087(2) . ?
N1 C1 1.337(4) . ?
N1 C5 1.351(4) . ?
N2 C6 1.501(4) . ?
N2 C7 1.497(4) . ?
N2 C10 1.508(4) . ?
N3 C11 1.511(4) . ?
N3 C14 1.500(4) . ?
N3 C15 1.498(4) . ?
N4 C16 1.340(4) . ?
N4 C20 1.343(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 C6 1.493(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.545(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.549(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.521(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.547(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.497(5) . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
N5 C22 1.138(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.444(5) . ?
Cl3 O1 1.435(2) . ?
Cl3 O2 1.437(3) . ?
Cl3 O3 1.436(3) . ?
Cl3 O4 1.435(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
Cl2 Ru1 Cl1 95.64(3) . . ?
N1 Ru1 Cl1 88.00(7) . . ?
N1 Ru1 Cl2 94.05(7) . . ?
N1 Ru1 N2 79.11(9) . . ?
N1 Ru1 N3 98.71(10) . . ?
N2 Ru1 Cl1 91.63(7) . . ?
N2 Ru1 Cl2 169.85(7) . . ?
N2 Ru1 N3 82.59(9) . . ?
N3 Ru1 Cl1 170.12(7) . . ?
N3 Ru1 Cl2 91.14(7) . . ?
N4 Ru1 Cl1 94.65(7) . . ?
N4 Ru1 Cl2 87.56(7) . . ?
N4 Ru1 N1 176.75(10) . . ?
N4 Ru1 N2 98.91(9) . . ?
N4 Ru1 N3 78.42(10) . . ?
C1 N1 Ru1 126.1(2) . . ?
C1 N1 C5 119.4(3) . . ?
C5 N1 Ru1 114.5(2) . . ?
C6 N2 Ru1 107.01(18) . . ?
C6 N2 C10 109.0(2) . . ?
C7 N2 Ru1 118.02(18) . . ?
C7 N2 C6 109.2(2) . . ?
C7 N2 C10 104.0(2) . . ?
C10 N2 Ru1 109.42(17) . . ?
C11 N3 Ru1 109.20(17) . . ?
C14 N3 Ru1 117.74(18) . . ?
C14 N3 C11 104.2(2) . . ?
C15 N3 Ru1 107.18(18) . . ?
C15 N3 C11 108.4(2) . . ?
C15 N3 C14 109.9(2) . . ?
C16 N4 Ru1 115.2(2) . . ?
C16 N4 C20 119.2(3) . . ?
C20 N4 Ru1 125.6(2) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 N2 109.4(2) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 110.8 . . ?
N2 C7 H7B 110.8 . . ?
N2 C7 C8 104.5(2) . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C7 C8 C9 104.0(2) . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C8 C9 C10 106.0(2) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
N2 C10 C9 105.4(2) . . ?
N2 C10 H10 109.9 . . ?
N2 C10 C11 109.2(2) . . ?
C9 C10 H10 109.9 . . ?
C11 C10 C9 112.3(2) . . ?
C11 C10 H10 109.9 . . ?
N3 C11 C10 108.6(2) . . ?
N3 C11 H11 110.1 . . ?
N3 C11 C12 105.5(2) . . ?
C10 C11 H11 110.1 . . ?
C10 C11 C12 112.4(2) . . ?
C12 C11 H11 110.1 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
C11 C12 C13 106.0(2) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 C12 105.0(3) . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
N3 C14 C13 104.8(2) . . ?
N3 C14 H14A 110.8 . . ?
N3 C14 H14B 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
N3 C15 H15A 109.8 . . ?
N3 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 N3 109.6(2) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N4 C16 C15 115.8(3) . . ?
N4 C16 C17 121.9(3) . . ?
C17 C16 C15 122.3(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 122.0(3) . . ?
N4 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N5 C22 C21 179.4(5) . . ?
O1 Cl3 O2 109.70(17) . . ?
O1 Cl3 O3 110.30(16) . . ?
O1 Cl3 O4 109.48(14) . . ?
O3 Cl3 O2 108.74(16) . . ?
O4 Cl3 O2 109.15(17) . . ?
O4 Cl3 O3 109.44(17) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mar1456
_database_code_depnum_ccdc_archive 'CCDC 1589976'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_mar1456             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.922 Why?  
RESPONSE: The intensity of reflections of high 2 theta angle is too weak to
be detected, and the missing of weak reflections leads to a low completeness. 
;
_vrf_PLAT111_mar1456             
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The symmetry of structure has been carefully checked, and it is 
better to describe the structure in P2 rather than in P2/n space group .
;
_vrf_PLAT216_mar1456             
;
PROBLEM: Disordered O8        (An/Solv) ADP max/min Ratio        8.3 Note  
RESPONSE: The oxgen atoms in ClO4 anion is highly disordered.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 Cl3 N4 O4 Ru'
_chemical_formula_sum            'C22 H32 Cl3 N4 O4 Ru'
_chemical_formula_weight         623.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'

_cell_length_a                   10.505(2)
_cell_length_b                   10.579(2)
_cell_length_c                   11.649(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.09(3)
_cell_angle_gamma                90.00
_cell_volume                     1270.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    2124
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22.5

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7611
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.47
_reflns_number_total             4197
_reflns_number_gt                4000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0406P)²+0.4100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         4197
_refine_ls_number_parameters     337
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration ad

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.0000 0.36602(3) 0.0000 0.02099(14) Uani 1 2 d S . .
Cl1 Cl 0.07680(16) 0.21585(13) 0.14645(14) 0.0320(4) Uani 1 1 d . . .
Cl3 Cl 0.0000 0.7435(4) 0.5000 0.0839(10) Uani 1 2 d SD . .
N1 N -0.1526(4) 0.3839(6) 0.0951(3) 0.0290(11) Uani 1 1 d . . .
N2 N 0.0836(7) 0.5171(5) 0.1120(5) 0.0265(13) Uani 1 1 d . . .
C1 C -0.2710(5) 0.3236(6) 0.0802(5) 0.0355(14) Uani 1 1 d . . .
C2 C -0.3644(5) 0.3627(11) 0.1431(5) 0.0475(16) Uani 1 1 d . . .
H2 H -0.4451 0.3234 0.1315 0.057 Uiso 1 1 calc R . .
C3 C -0.3369(7) 0.4579(9) 0.2206(7) 0.058(2) Uani 1 1 d . . .
H3 H -0.4003 0.4862 0.2602 0.070 Uiso 1 1 calc R . .
C4 C -0.2149(7) 0.5145(8) 0.2422(5) 0.0524(17) Uani 1 1 d . . .
H4 H -0.1951 0.5790 0.2971 0.063 Uiso 1 1 calc R . .
C5 C -0.1246(5) 0.4722(6) 0.1801(4) 0.0331(12) Uani 1 1 d . . .
C6 C 0.0126(5) 0.5141(6) 0.2122(4) 0.0380(13) Uani 1 1 d . . .
H6A H 0.0583 0.4579 0.2719 0.046 Uiso 1 1 calc R . .
H6B H 0.0146 0.5981 0.2459 0.046 Uiso 1 1 calc R . .
C7 C 0.0649(5) 0.6383(4) 0.0407(4) 0.0308(9) Uani 1 1 d . . .
H7 H 0.1309 0.6385 -0.0084 0.037 Uiso 1 1 calc R . .
C8 C 0.0850(8) 0.7578(8) 0.1144(7) 0.0487(19) Uani 1 1 d . . .
H8A H 0.1716 0.7575 0.1620 0.058 Uiso 1 1 calc R . .
H8B H 0.0232 0.7597 0.1665 0.058 Uiso 1 1 calc R . .
C9 C 0.0677(6) 0.8753(5) 0.0372(6) 0.0598(15) Uani 1 1 d . . .
H9A H 0.0801 0.9506 0.0856 0.072 Uiso 1 1 calc R . .
H9B H 0.1317 0.8757 -0.0127 0.072 Uiso 1 1 calc R . .
C10 C -0.2969(5) 0.2165(7) -0.0029(5) 0.0463(17) Uani 1 1 d . . .
H10A H -0.2229 0.2032 -0.0387 0.069 Uiso 1 1 calc R . .
H10B H -0.3713 0.2354 -0.0622 0.069 Uiso 1 1 calc R . .
H10C H -0.3132 0.1415 0.0383 0.069 Uiso 1 1 calc R . .
C11 C 0.2230(4) 0.5011(6) 0.1603(4) 0.0392(12) Uani 1 1 d . . .
H11A H 0.2706 0.5026 0.0978 0.059 Uiso 1 1 calc R . .
H11B H 0.2368 0.4217 0.2006 0.059 Uiso 1 1 calc R . .
H11C H 0.2523 0.5686 0.2139 0.059 Uiso 1 1 calc R . .
O1 O 0.0000 0.6057(7) 0.5000 0.106(3) Uani 1 2 d SD . .
O2 O -0.028(2) 0.7801(11) 0.3849(8) 0.132(7) Uani 0.50 1 d PD . .
O3 O 0.1384(8) 0.7672(15) 0.5417(18) 0.154(7) Uani 0.50 1 d PD . .
O4 O -0.0629(17) 0.7905(17) 0.5761(15) 0.171(12) Uani 0.50 1 d PD . .
Ru2 Ru -0.5000 0.14295(3) -0.5000 0.02188(14) Uani 1 2 d S . .
Cl2 Cl -0.57771(17) 0.29477(13) -0.64297(15) 0.0343(4) Uani 1 1 d . . .
Cl4 Cl -0.5000 0.7592(4) 0.0000 0.0670(7) Uani 1 2 d SD . .
N3 N -0.3472(3) 0.1324(6) -0.6000(3) 0.0269(9) Uani 1 1 d . . .
N4 N -0.5672(7) -0.0093(5) -0.6165(6) 0.0264(13) Uani 1 1 d . . .
C12 C -0.2288(5) 0.1863(6) -0.5817(5) 0.0340(14) Uani 1 1 d . . .
C13 C -0.1403(6) 0.1503(9) -0.6491(6) 0.0521(17) Uani 1 1 d . . .
H13 H -0.0589 0.1880 -0.6349 0.062 Uiso 1 1 calc R . .
C14 C -0.1672(7) 0.0611(9) -0.7363(7) 0.0573(19) Uani 1 1 d . . .
H14 H -0.1043 0.0343 -0.7771 0.069 Uiso 1 1 calc R . .
C15 C -0.2904(7) 0.0136(7) -0.7603(5) 0.0482(16) Uani 1 1 d . . .
H15 H -0.3140 -0.0450 -0.8201 0.058 Uiso 1 1 calc R . .
C16 C -0.3799(5) 0.0536(6) -0.6948(4) 0.0332(12) Uani 1 1 d . . .
C17 C -0.5195(5) 0.0157(6) -0.7247(4) 0.0351(12) Uani 1 1 d . . .
H17A H -0.5701 0.0828 -0.7684 0.042 Uiso 1 1 calc R . .
H17B H -0.5287 -0.0596 -0.7731 0.042 Uiso 1 1 calc R . .
C18 C -0.5042(4) -0.1318(4) -0.5661(4) 0.0278(9) Uani 1 1 d . . .
H18 H -0.4154 -0.1331 -0.5807 0.033 Uiso 1 1 calc R . .
C19 C -0.5729(8) -0.2513(8) -0.6211(6) 0.0440(17) Uani 1 1 d . . .
H19A H -0.6620 -0.2520 -0.6097 0.053 Uiso 1 1 calc R . .
H19B H -0.5739 -0.2519 -0.7045 0.053 Uiso 1 1 calc R . .
C20 C -0.5024(6) -0.3673(5) -0.5648(5) 0.0528(14) Uani 1 1 d . . .
H20A H -0.5465 -0.4428 -0.5990 0.063 Uiso 1 1 calc R . .
H20B H -0.4147 -0.3685 -0.5799 0.063 Uiso 1 1 calc R . .
C21 C -0.1939(5) 0.2912(6) -0.4956(5) 0.0403(15) Uani 1 1 d . . .
H21A H -0.2648 0.3065 -0.4563 0.060 Uiso 1 1 calc R . .
H21B H -0.1764 0.3665 -0.5359 0.060 Uiso 1 1 calc R . .
H21C H -0.1182 0.2681 -0.4393 0.060 Uiso 1 1 calc R . .
C22 C -0.7131(4) -0.0152(6) -0.6424(4) 0.0385(12) Uani 1 1 d . . .
H22A H -0.7438 -0.0330 -0.5716 0.058 Uiso 1 1 calc R . .
H22B H -0.7412 -0.0807 -0.6985 0.058 Uiso 1 1 calc R . .
H22C H -0.7475 0.0645 -0.6735 0.058 Uiso 1 1 calc R . .
O5 O -0.5000 0.8868(12) 0.0000 0.230(9) Uani 1 2 d SD . .
O6 O -0.536(4) 0.7161(17) 0.094(2) 0.208(15) Uani 0.50 1 d PD . .
O7 O -0.593(4) 0.7314(15) -0.096(2) 0.230(14) Uani 0.50 1 d PD . .
O8 O -0.390(2) 0.715(2) -0.013(3) 0.33(2) Uani 0.50 1 d PD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.125(3) 2 ?
Ru1 N1 2.125(3) . ?
Ru1 N2 2.142(6) . ?
Ru1 N2 2.142(6) 2 ?
Ru1 Cl1 2.3571(16) 2 ?
Ru1 Cl1 2.3571(16) . ?
Cl3 O4 1.302(10) . ?
Cl3 O4 1.302(10) 2_556 ?
Cl3 O2 1.372(9) 2_556 ?
Cl3 O2 1.372(9) . ?
Cl3 O1 1.458(8) . ?
Cl3 O3 1.463(9) . ?
Cl3 O3 1.463(9) 2_556 ?
N1 C5 1.352(7) . ?
N1 C1 1.379(7) . ?
N2 C11 1.474(8) . ?
N2 C6 1.501(7) . ?
N2 C7 1.519(7) . ?
C1 C2 1.396(8) . ?
C1 C10 1.481(9) . ?
C2 C3 1.346(12) . ?
C3 C4 1.394(11) . ?
C4 C5 1.374(8) . ?
C5 C6 1.486(7) . ?
C7 C7 1.503(9) 2 ?
C7 C8 1.521(9) . ?
C8 C9 1.524(10) . ?
C9 C9 1.517(12) 2 ?
O2 O4 0.98(2) 2_556 ?
O2 O3 1.573(18) 2_556 ?
O3 O4 1.468(17) 2_556 ?
O3 O2 1.573(18) 2_556 ?
O4 O2 0.98(2) 2_556 ?
O4 O3 1.468(17) 2_556 ?
Ru2 N4 2.137(6) . ?
Ru2 N4 2.137(6) 2_454 ?
Ru2 N3 2.161(3) . ?
Ru2 N3 2.161(3) 2_454 ?
Ru2 Cl2 2.3445(16) 2_454 ?
Ru2 Cl2 2.3445(16) . ?
Cl4 O8 1.285(11) 2_455 ?
Cl4 O8 1.285(11) . ?
Cl4 O6 1.307(11) . ?
Cl4 O6 1.307(11) 2_455 ?
Cl4 O5 1.349(13) . ?
Cl4 O7 1.369(12) 2_455 ?
Cl4 O7 1.369(11) . ?
N3 C12 1.347(7) . ?
N3 C16 1.373(7) . ?
N4 C17 1.467(8) . ?
N4 C22 1.505(8) . ?
N4 C18 1.520(8) . ?
C12 C13 1.380(8) . ?
C12 C21 1.493(9) . ?
C13 C14 1.375(12) . ?
C14 C15 1.366(11) . ?
C15 C16 1.386(7) . ?
C16 C17 1.496(7) . ?
C18 C18 1.525(8) 2_454 ?
C18 C19 1.534(9) . ?
C19 C20 1.517(10) . ?
C20 C20 1.500(11) 2_454 ?
O6 O8 1.11(3) 2_455 ?
O6 O7 1.36(3) 2_455 ?
O7 O8 1.33(2) 2_455 ?
O7 O6 1.36(3) 2_455 ?
O8 O6 1.11(3) 2_455 ?
O8 O7 1.33(2) 2_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 169.8(3) 2 . ?
N1 Ru1 N2 89.4(2) 2 . ?
N1 Ru1 N2 83.0(2) . . ?
N1 Ru1 N2 83.0(2) 2 2 ?
N1 Ru1 N2 89.4(2) . 2 ?
N2 Ru1 N2 83.5(3) . 2 ?
N1 Ru1 Cl1 82.54(15) 2 2 ?
N1 Ru1 Cl1 104.47(14) . 2 ?
N2 Ru1 Cl1 170.77(17) . 2 ?
N2 Ru1 Cl1 91.08(16) 2 2 ?
N1 Ru1 Cl1 104.47(14) 2 . ?
N1 Ru1 Cl1 82.54(15) . . ?
N2 Ru1 Cl1 91.08(16) . . ?
N2 Ru1 Cl1 170.77(17) 2 . ?
Cl1 Ru1 Cl1 95.25(8) 2 . ?
O4 Cl3 O4 135.2(17) . 2_556 ?
O4 Cl3 O2 43.0(8) . 2_556 ?
O4 Cl3 O2 121.1(8) 2_556 2_556 ?
O4 Cl3 O2 121.1(8) . . ?
O4 Cl3 O2 43.0(8) 2_556 . ?
O2 Cl3 O2 147.2(11) 2_556 . ?
O4 Cl3 O1 112.4(8) . . ?
O4 Cl3 O1 112.4(8) 2_556 . ?
O2 Cl3 O1 106.4(6) 2_556 . ?
O2 Cl3 O1 106.4(6) . . ?
O4 Cl3 O3 108.1(7) . . ?
O4 Cl3 O3 63.8(7) 2_556 . ?
O2 Cl3 O3 67.3(8) 2_556 . ?
O2 Cl3 O3 106.8(8) . . ?
O1 Cl3 O3 99.8(6) . . ?
O4 Cl3 O3 63.8(7) . 2_556 ?
O4 Cl3 O3 108.1(7) 2_556 2_556 ?
O2 Cl3 O3 106.8(8) 2_556 2_556 ?
O2 Cl3 O3 67.3(8) . 2_556 ?
O1 Cl3 O3 99.8(6) . 2_556 ?
O3 Cl3 O3 160.3(13) . 2_556 ?
C5 N1 C1 118.4(4) . . ?
C5 N1 Ru1 111.4(3) . . ?
C1 N1 Ru1 130.2(4) . . ?
C11 N2 C6 107.9(5) . . ?
C11 N2 C7 108.7(5) . . ?
C6 N2 C7 114.3(5) . . ?
C11 N2 Ru1 114.0(4) . . ?
C6 N2 Ru1 104.5(4) . . ?
C7 N2 Ru1 107.5(4) . . ?
N1 C1 C2 120.4(6) . . ?
N1 C1 C10 119.0(5) . . ?
C2 C1 C10 120.7(6) . . ?
C3 C2 C1 119.5(7) . . ?
C2 C3 C4 120.9(6) . . ?
C5 C4 C3 117.9(7) . . ?
N1 C5 C4 122.5(5) . . ?
N1 C5 C6 117.0(4) . . ?
C4 C5 C6 120.3(5) . . ?
C5 C6 N2 114.5(4) . . ?
C7 C7 N2 110.6(4) 2 . ?
C7 C7 C8 111.5(4) 2 . ?
N2 C7 C8 113.8(4) . . ?
C7 C8 C9 110.9(6) . . ?
C9 C9 C8 109.3(5) 2 . ?
O4 O2 Cl3 64.7(8) 2_556 . ?
O4 O2 O3 120.8(13) 2_556 2_556 ?
Cl3 O2 O3 59.1(6) . 2_556 ?
Cl3 O3 O4 52.7(5) . 2_556 ?
Cl3 O3 O2 53.6(5) . 2_556 ?
O4 O3 O2 99.9(9) 2_556 2_556 ?
O2 O4 Cl3 72.3(8) 2_556 . ?
O2 O4 O3 135.7(12) 2_556 2_556 ?
Cl3 O4 O3 63.4(6) . 2_556 ?
N4 Ru2 N4 82.2(3) . 2_454 ?
N4 Ru2 N3 78.9(2) . . ?
N4 Ru2 N3 96.6(2) 2_454 . ?
N4 Ru2 N3 96.6(2) . 2_454 ?
N4 Ru2 N3 78.9(2) 2_454 2_454 ?
N3 Ru2 N3 174.1(3) . 2_454 ?
N4 Ru2 Cl2 174.22(19) . 2_454 ?
N4 Ru2 Cl2 92.16(16) 2_454 2_454 ?
N3 Ru2 Cl2 103.02(14) . 2_454 ?
N3 Ru2 Cl2 81.12(14) 2_454 2_454 ?
N4 Ru2 Cl2 92.16(16) . . ?
N4 Ru2 Cl2 174.22(19) 2_454 . ?
N3 Ru2 Cl2 81.12(14) . . ?
N3 Ru2 Cl2 103.02(14) 2_454 . ?
Cl2 Ru2 Cl2 93.52(9) 2_454 . ?
O8 Cl4 O8 137(2) 2_455 . ?
O8 Cl4 O6 50.5(12) 2_455 . ?
O8 Cl4 O6 112.3(9) . . ?
O8 Cl4 O6 112.3(9) 2_455 2_455 ?
O8 Cl4 O6 50.5(12) . 2_455 ?
O6 Cl4 O6 139.2(17) . 2_455 ?
O8 Cl4 O5 111.6(11) 2_455 . ?
O8 Cl4 O5 111.6(11) . . ?
O6 Cl4 O5 110.4(9) . . ?
O6 Cl4 O5 110.4(9) 2_455 . ?
O8 Cl4 O7 110.1(9) 2_455 2_455 ?
O8 Cl4 O7 59.9(10) . 2_455 ?
O6 Cl4 O7 61.0(11) . 2_455 ?
O6 Cl4 O7 109.5(9) 2_455 2_455 ?
O5 Cl4 O7 102.4(7) . 2_455 ?
O8 Cl4 O7 59.9(10) 2_455 . ?
O8 Cl4 O7 110.1(9) . . ?
O6 Cl4 O7 109.5(9) . . ?
O6 Cl4 O7 61.0(11) 2_455 . ?
O5 Cl4 O7 102.4(7) . . ?
O7 Cl4 O7 155.1(15) 2_455 . ?
C12 N3 C16 117.7(4) . . ?
C12 N3 Ru2 130.7(4) . . ?
C16 N3 Ru2 111.6(3) . . ?
C17 N4 C22 109.8(5) . . ?
C17 N4 C18 106.9(5) . . ?
C22 N4 C18 113.2(5) . . ?
C17 N4 Ru2 106.5(4) . . ?
C22 N4 Ru2 110.9(4) . . ?
C18 N4 Ru2 109.3(4) . . ?
N3 C12 C13 119.6(6) . . ?
N3 C12 C21 121.4(5) . . ?
C13 C12 C21 118.8(6) . . ?
C14 C13 C12 123.0(7) . . ?
C15 C14 C13 117.1(6) . . ?
C14 C15 C16 119.4(7) . . ?
N3 C16 C15 122.4(5) . . ?
N3 C16 C17 115.6(4) . . ?
C15 C16 C17 121.9(5) . . ?
N4 C17 C16 109.3(4) . . ?
N4 C18 C18 109.1(3) . 2_454 ?
N4 C18 C19 113.9(4) . . ?
C18 C18 C19 110.7(4) 2_454 . ?
C20 C19 C18 109.6(6) . . ?
C20 C20 C19 110.7(4) 2_454 . ?
O8 O6 Cl4 63.7(8) 2_455 . ?
O8 O6 O7 123.6(16) 2_455 2_455 ?
Cl4 O6 O7 61.7(8) . 2_455 ?
O8 O7 O6 106.6(17) 2_455 2_455 ?
O8 O7 Cl4 56.9(8) 2_455 . ?
O6 O7 Cl4 57.2(8) 2_455 . ?
O6 O8 Cl4 65.8(10) 2_455 . ?
O6 O8 O7 127.8(18) 2_455 2_455 ?
Cl4 O8 O7 63.2(8) . 2_455 ?

_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_theta_full        25.47
_diffrn_measured_fraction_theta_full 0.922
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_cxy433
_database_code_depnum_ccdc_archive 'CCDC 1589979'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_audit_creation_date             2016-06-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 N6 Ru, 2(Cl O4)'
_chemical_formula_sum            'C32 H38 Cl2 N6 O8 Ru'
_chemical_formula_weight         806.65
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1503(6)
_cell_length_b                   16.4241(13)
_cell_length_c                   12.8050(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.016(3)
_cell_angle_gamma                90
_cell_volume                     1692.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.27
_cell_measurement_theta_min      27.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.712
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.6845.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27030
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.685
_diffrn_reflns_theta_min         3.495
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                5934
_reflns_number_total             5959
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.649
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 2773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5959
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.080
_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)+(0.0311P)²+1.5540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim O5 \\sim O6 \\sim O7 \\sim O8: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Cl2) = Uanis(Cl2A)
Uanis(O8) = Uanis(O8A)
Uanis(O7) = Uanis(O7A)
3. Others
 Sof(Cl2A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(Cl2)=Sof(O7)=Sof(O8)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C20(H20), C21(H21), C22(H22),
 C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_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 0.26679(3) 0.46301(3) 0.74555(2) 0.01341(10) Uani 1 1 d . . . . .
N1 N 0.1890(5) 0.5054(2) 0.8862(3) 0.0194(8) Uani 1 1 d . . . . .
N2 N 0.4258(4) 0.3934(2) 0.8595(3) 0.0155(7) Uani 1 1 d . . . . .
N3 N 0.1242(5) 0.3543(2) 0.7219(3) 0.0180(8) Uani 1 1 d . . . . .
N4 N 0.3435(5) 0.4175(2) 0.6040(3) 0.0180(8) Uani 1 1 d . . . . .
N5 N 0.3983(5) 0.5693(2) 0.7620(3) 0.0192(8) Uani 1 1 d . . . . .
N6 N 0.1090(5) 0.5228(3) 0.6306(3) 0.0238(9) Uani 1 1 d . . . . .
C1 C -0.0606(7) 0.5812(4) 0.8066(5) 0.0415(15) Uani 1 1 d . . . . .
H1A H -0.0172 0.6269 0.7699 0.062 Uiso 1 1 calc GR . . . .
H1B H -0.1629 0.5979 0.8318 0.062 Uiso 1 1 calc GR . . . .
H1C H -0.0842 0.5352 0.7577 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.0661(7) 0.5561(3) 0.8989(4) 0.0307(11) Uani 1 1 d . . . . .
C3 C 0.0548(8) 0.5908(4) 0.9981(5) 0.0393(14) Uani 1 1 d . . . . .
H3 H -0.0339 0.6271 1.0043 0.047 Uiso 1 1 calc R . . . .
C4 C 0.1672(7) 0.5737(4) 1.0848(4) 0.0352(13) Uani 1 1 d . . . . .
H4 H 0.1572 0.5973 1.1513 0.042 Uiso 1 1 calc R . . . .
C5 C 0.2989(6) 0.5204(3) 1.0751(4) 0.0251(10) Uani 1 1 d . . . . .
C6 C 0.4246(7) 0.5013(3) 1.1602(4) 0.0271(11) Uani 1 1 d . . . . .
H6 H 0.4180 0.5218 1.2288 0.033 Uiso 1 1 calc R . . . .
C7 C 0.5549(6) 0.4540(3) 1.1448(3) 0.0263(10) Uani 1 1 d . . . . .
H7 H 0.6412 0.4432 1.2020 0.032 Uiso 1 1 calc R . . . .
C8 C 0.5629(6) 0.4207(3) 1.0441(4) 0.0219(9) Uani 1 1 d . . . . .
H8 H 0.6553 0.3881 1.0338 0.026 Uiso 1 1 calc R . . . .
C9 C 0.4382(6) 0.4351(3) 0.9612(3) 0.0182(9) Uani 1 1 d . . . . .
C10 C 0.3047(5) 0.4871(3) 0.9738(3) 0.0186(9) Uani 1 1 d . . . . .
C11 C 0.3375(5) 0.3124(3) 0.8744(3) 0.0158(8) Uani 1 1 d . . . . .
H11 H 0.2587 0.3225 0.9255 0.019 Uiso 1 1 calc R . . . .
C12 C 0.4551(6) 0.2440(3) 0.9204(4) 0.0214(9) Uani 1 1 d . . . . .
H12A H 0.5338 0.2315 0.8711 0.026 Uiso 1 1 calc R . . . .
H12B H 0.5202 0.2621 0.9883 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3567(6) 0.1672(3) 0.9388(4) 0.0242(10) Uani 1 1 d . . . . .
H13A H 0.4344 0.1232 0.9667 0.029 Uiso 1 1 calc R . . . .
H13B H 0.2833 0.1786 0.9917 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2525(7) 0.1399(3) 0.8354(4) 0.0252(10) Uani 1 1 d . . . . .
H14A H 0.1859 0.0916 0.8483 0.030 Uiso 1 1 calc R . . . .
H14B H 0.3265 0.1244 0.7843 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1368(6) 0.2086(3) 0.7890(4) 0.0204(9) Uani 1 1 d . . . . .
H15A H 0.0721 0.1907 0.7210 0.025 Uiso 1 1 calc R . . . .
H15B H 0.0576 0.2213 0.8380 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2350(5) 0.2850(3) 0.7711(3) 0.0179(9) Uani 1 1 d . . . . .
H16 H 0.3134 0.2708 0.7212 0.021 Uiso 1 1 calc R . . . .
C17 C 0.5918(5) 0.3813(3) 0.8282(4) 0.0214(9) Uani 1 1 d . . . . .
H17A H 0.5793 0.3538 0.7595 0.032 Uiso 1 1 calc GR . . . .
H17B H 0.6605 0.3478 0.8814 0.032 Uiso 1 1 calc GR . . . .
H17C H 0.6453 0.4342 0.8230 0.032 Uiso 1 1 calc GR . . . .
C18 C -0.0320(6) 0.3617(3) 0.7662(4) 0.0253(11) Uani 1 1 d . . . . .
H18A H -0.0062 0.3723 0.8423 0.038 Uiso 1 1 calc GR . . . .
H18B H -0.0953 0.3109 0.7542 0.038 Uiso 1 1 calc GR . . . .
H18C H -0.0981 0.4068 0.7315 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.0916(7) 0.3410(3) 0.6078(4) 0.0276(11) Uani 1 1 d . . . . .
C20 C -0.0398(9) 0.2987(4) 0.5570(5) 0.0499(18) Uani 1 1 d . . . . .
H20 H -0.1243 0.2808 0.5949 0.060 Uiso 1 1 calc R . . . .
C21 C -0.0525(11) 0.2809(5) 0.4481(5) 0.066(2) Uani 1 1 d . . . . .
H21 H -0.1461 0.2518 0.4133 0.079 Uiso 1 1 calc R . . . .
C22 C 0.0665(12) 0.3048(5) 0.3935(5) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.0576 0.2914 0.3207 0.084 Uiso 1 1 calc R . . . .
C23 C 0.2053(9) 0.3497(4) 0.4430(4) 0.0412(14) Uani 1 1 d . . . . .
C24 C 0.3299(9) 0.3796(4) 0.3879(4) 0.0426(15) Uani 1 1 d . . . . .
H24 H 0.3251 0.3689 0.3146 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4559(8) 0.4235(3) 0.4413(4) 0.0351(12) Uani 1 1 d . . . . .
H25 H 0.5425 0.4423 0.4056 0.042 Uiso 1 1 calc R . . . .
C26 C 0.4608(6) 0.4422(3) 0.5505(4) 0.0229(10) Uani 1 1 d . . . . .
C27 C 0.6020(6) 0.4933(3) 0.6014(4) 0.0264(10) Uani 1 1 d . . . . .
H27A H 0.5884 0.5490 0.5740 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.7066 0.4706 0.5855 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.6039 0.4938 0.6781 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.2184(7) 0.3691(3) 0.5511(4) 0.0262(10) Uani 1 1 d . . . . .
C29 C 0.4406(6) 0.6358(3) 0.7643(4) 0.0219(9) Uani 1 1 d . . . . .
C30 C 0.4906(7) 0.7199(3) 0.7623(5) 0.0331(12) Uani 1 1 d . . . . .
H30A H 0.4971 0.7360 0.6893 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.5997 0.7268 0.8060 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.4089 0.7541 0.7901 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.0406(6) 0.5490(3) 0.5542(5) 0.0314(12) Uani 1 1 d . . . . .
C32 C -0.0429(8) 0.5764(5) 0.4529(6) 0.058(2) Uani 1 1 d . . . . .
H32A H -0.0823 0.5292 0.4092 0.087 Uiso 1 1 calc GR . . . .
H32B H 0.0343 0.6081 0.4177 0.087 Uiso 1 1 calc GR . . . .
H32C H -0.1378 0.6106 0.4629 0.087 Uiso 1 1 calc GR . . . .
Cl2 Cl -0.0235(5) 0.3083(3) 0.0948(3) 0.0336(8) Uani 0.670(9) 1 d . U P A 1
Cl2A Cl -0.0070(11) 0.3360(6) 0.1108(7) 0.0336(8) Uani 0.330(9) 1 d . . P A 2
O5 O 0.1433(5) 0.2839(4) 0.1270(4) 0.0585(13) Uani 1 1 d . U . . .
O6 O -0.1355(6) 0.2740(4) 0.1476(4) 0.0612(14) Uani 1 1 d . U . . .
O7 O -0.0761(11) 0.2960(8) -0.0126(6) 0.081(3) Uani 0.670(9) 1 d . U P A 1
O7A O -0.039(2) 0.3710(16) 0.0156(13) 0.081(3) Uani 0.330(9) 1 d . . P A 2
O8 O -0.0239(15) 0.3898(7) 0.1302(12) 0.085(4) Uani 0.670(9) 1 d . U P A 1
O8A O 0.004(3) 0.4105(15) 0.180(3) 0.085(4) Uani 0.330(9) 1 d . . P A 2
Cl1 Cl 0.41609(13) 0.67388(7) 0.40837(8) 0.0214(2) Uani 1 1 d . . . . .
O1 O 0.3717(6) 0.6594(3) 0.5092(3) 0.0558(13) Uani 1 1 d . . . . .
O2 O 0.4440(7) 0.7573(3) 0.3959(5) 0.0730(17) Uani 1 1 d . . . . .
O3 O 0.2792(6) 0.6514(4) 0.3300(4) 0.0736(18) Uani 1 1 d . . . . .
O4 O 0.5594(5) 0.6278(3) 0.3932(3) 0.0395(9) 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
Ru1 N1 2.118(4) . ?
Ru1 N2 2.127(4) . ?
Ru1 N3 2.127(4) . ?
Ru1 N4 2.143(4) . ?
Ru1 N5 2.042(4) . ?
Ru1 N6 2.047(4) . ?
N1 C2 1.332(6) . ?
N1 C10 1.380(6) . ?
N2 C9 1.461(6) . ?
N2 C11 1.539(5) . ?
N2 C17 1.484(6) . ?
N3 C16 1.525(6) . ?
N3 C18 1.478(6) . ?
N3 C19 1.459(6) . ?
N4 C26 1.323(6) . ?
N4 C28 1.383(6) . ?
N5 C29 1.144(6) . ?
N6 C31 1.133(7) . ?
C1 C2 1.501(8) . ?
C2 C3 1.408(8) . ?
C3 C4 1.354(9) . ?
C4 C5 1.404(8) . ?
C5 C6 1.409(7) . ?
C5 C10 1.416(7) . ?
C6 C7 1.355(8) . ?
C7 C8 1.411(7) . ?
C8 C9 1.370(6) . ?
C9 C10 1.411(7) . ?
C11 C12 1.533(6) . ?
C11 C16 1.517(6) . ?
C12 C13 1.531(7) . ?
C13 C14 1.524(7) . ?
C14 C15 1.529(7) . ?
C15 C16 1.525(6) . ?
C19 C20 1.355(8) . ?
C19 C28 1.429(7) . ?
C20 C21 1.412(9) . ?
C21 C22 1.341(11) . ?
C22 C23 1.414(10) . ?
C23 C24 1.412(9) . ?
C23 C28 1.409(7) . ?
C24 C25 1.350(9) . ?
C25 C26 1.426(7) . ?
C26 C27 1.489(7) . ?
C29 C30 1.441(7) . ?
C31 C32 1.439(8) . ?
Cl2 O5 1.416(6) . ?
Cl2 O6 1.342(7) . ?
Cl2 O7 1.390(9) . ?
Cl2 O8 1.413(11) . ?
Cl2A O5 1.482(10) . ?
Cl2A O6 1.584(11) . ?
Cl2A O7A 1.336(19) . ?
Cl2A O8A 1.50(3) . ?
Cl1 O1 1.414(4) . ?
Cl1 O2 1.403(5) . ?
Cl1 O3 1.427(5) . ?
Cl1 O4 1.431(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
N1 Ru1 N2 79.89(14) . . ?
N1 Ru1 N3 99.65(15) . . ?
N1 Ru1 N4 178.73(16) . . ?
N2 Ru1 N4 99.55(14) . . ?
N3 Ru1 N2 84.66(14) . . ?
N3 Ru1 N4 79.15(15) . . ?
N5 Ru1 N1 81.59(15) . . ?
N5 Ru1 N2 97.78(14) . . ?
N5 Ru1 N3 177.44(15) . . ?
N5 Ru1 N4 99.63(15) . . ?
N5 Ru1 N6 85.65(16) . . ?
N6 Ru1 N1 102.45(16) . . ?
N6 Ru1 N2 176.13(16) . . ?
N6 Ru1 N3 91.89(15) . . ?
N6 Ru1 N4 78.04(15) . . ?
C2 N1 Ru1 129.8(3) . . ?
C2 N1 C10 117.9(4) . . ?
C10 N1 Ru1 111.2(3) . . ?
C9 N2 Ru1 108.0(3) . . ?
C9 N2 C11 105.3(3) . . ?
C9 N2 C17 111.4(3) . . ?
C11 N2 Ru1 107.6(2) . . ?
C17 N2 Ru1 111.7(3) . . ?
C17 N2 C11 112.4(3) . . ?
C16 N3 Ru1 107.0(3) . . ?
C18 N3 Ru1 111.1(3) . . ?
C18 N3 C16 113.1(3) . . ?
C19 N3 Ru1 106.1(3) . . ?
C19 N3 C16 107.8(4) . . ?
C19 N3 C18 111.3(4) . . ?
C26 N4 Ru1 131.4(3) . . ?
C26 N4 C28 117.4(4) . . ?
C28 N4 Ru1 108.9(3) . . ?
C29 N5 Ru1 165.9(4) . . ?
C31 N6 Ru1 166.4(4) . . ?
N1 C2 C1 120.9(4) . . ?
N1 C2 C3 121.4(5) . . ?
C3 C2 C1 117.7(5) . . ?
C4 C3 C2 121.6(5) . . ?
C3 C4 C5 119.0(5) . . ?
C4 C5 C6 122.9(5) . . ?
C4 C5 C10 117.3(5) . . ?
C6 C5 C10 119.8(5) . . ?
C7 C6 C5 120.4(4) . . ?
C6 C7 C8 120.3(4) . . ?
C9 C8 C7 120.4(4) . . ?
C8 C9 N2 123.3(4) . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 N2 116.0(4) . . ?
N1 C10 C5 122.9(4) . . ?
N1 C10 C9 118.7(4) . . ?
C9 C10 C5 118.4(4) . . ?
C12 C11 N2 113.9(3) . . ?
C16 C11 N2 110.7(3) . . ?
C16 C11 C12 110.1(4) . . ?
C13 C12 C11 110.6(4) . . ?
C14 C13 C12 110.1(4) . . ?
C13 C14 C15 110.2(4) . . ?
C16 C15 C14 111.0(4) . . ?
C11 C16 N3 110.4(4) . . ?
C11 C16 C15 110.0(4) . . ?
C15 C16 N3 112.7(3) . . ?
C20 C19 N3 124.3(5) . . ?
C20 C19 C28 120.1(5) . . ?
C28 C19 N3 115.3(4) . . ?
C19 C20 C21 120.7(6) . . ?
C22 C21 C20 120.5(6) . . ?
C21 C22 C23 120.8(6) . . ?
C24 C23 C22 123.0(6) . . ?
C28 C23 C22 119.4(6) . . ?
C28 C23 C24 117.6(5) . . ?
C25 C24 C23 118.9(5) . . ?
C24 C25 C26 120.9(5) . . ?
N4 C26 C25 122.0(5) . . ?
N4 C26 C27 121.2(4) . . ?
C25 C26 C27 116.8(4) . . ?
N4 C28 C19 118.3(4) . . ?
N4 C28 C23 123.2(5) . . ?
C23 C28 C19 118.5(5) . . ?
N5 C29 C30 177.4(5) . . ?
N6 C31 C32 175.4(7) . . ?
O6 Cl2 O5 115.5(4) . . ?
O6 Cl2 O7 108.0(6) . . ?
O6 Cl2 O8 101.5(7) . . ?
O7 Cl2 O5 112.4(5) . . ?
O7 Cl2 O8 116.1(8) . . ?
O8 Cl2 O5 103.0(6) . . ?
O5 Cl2A O6 99.1(6) . . ?
O5 Cl2A O8A 114.7(12) . . ?
O7A Cl2A O5 114.7(10) . . ?
O7A Cl2A O6 120.2(12) . . ?
O7A Cl2A O8A 99.7(17) . . ?
O8A Cl2A O6 109.1(13) . . ?
O1 Cl1 O3 108.4(3) . . ?
O1 Cl1 O4 111.5(2) . . ?
O2 Cl1 O1 109.7(4) . . ?
O2 Cl1 O3 107.2(4) . . ?
O2 Cl1 O4 110.5(3) . . ?
O3 Cl1 O4 109.4(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cxy420_0m
_database_code_depnum_ccdc_archive 'CCDC 1589978'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2017-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 N6 Ru, 2(Cl O4), 0.83(C2 H3 N)'
_chemical_formula_sum            'C31.65 H36.48 Cl2 N6.83 O8 Ru'
_chemical_formula_weight         812.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9120(7)
_cell_length_b                   17.5103(14)
_cell_length_c                   21.2883(17)
_cell_angle_alpha                81.245(5)
_cell_angle_beta                 80.941(6)
_cell_angle_gamma                83.022(6)
_cell_volume                     3588.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3452
_cell_measurement_temperature    100
_cell_measurement_theta_max      50.68
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0908 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.7528. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1665
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15658
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        50.711
_diffrn_reflns_theta_max         50.711
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5361
_reflns_number_total             7360
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.029
_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)+(0.1161P)²+9.6700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1966
_refine_special_details          ?
_olex2_refinement_description    
;
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
 C45-C44
 1.53 with sigma of 0.02
 C44-C43
 1.53 with sigma of 0.02
 N10A-C56A = N10-C56
 1.34 with sigma of 0.02
 C50-C49 = C50A-C49A = C52A-C54A = C52-C54
 1.44 with sigma of 0.02
 C49-C48 = C49A-C48A = C51-C50 = C50A-C51A = C51-C52 = C52A-C51A = C55-C54 =
 C55A-C54A = C55-C56 = C55A-C56A = N10A-C53A = N10-C53
 1.39 with sigma of 0.02
 C44-C42
 2.52 with sigma of 0.04
 C43-C45
 2.52 with sigma of 0.04
 C53A-C49A = C53-C49 = C48-C50 = C48A-C50A
 2.42 with sigma of 0.04
 C54-C56 = C55-N10 = C54A-C56A = C55A-N10A
 2.42 with sigma of 0.04
 C56A-C53A = N10A-C48A = C56-C53 = N10-C48
 2.42 with sigma of 0.04
 C49-C51 = C49A-C51A = C50-C52 = C50A-C52A
 2.42 with sigma of 0.04
 C51-C54 = C51A-C54A = C52A-C55A = C52-C55
 2.42 with sigma of 0.04
 O6A-O7A \\sim O6-O7 \\sim O7A-O8A \\sim O7-O8 \\sim O8A-O6A \\sim O8-O6
 with sigma of 0.02
3. Restrained planarity
 N10, C48, C49, C50, C51, C52, C53, C54, C55, C56
 with sigma of 0.1
 N10A, C48A, C49A, C50A, C51A, C52A, C53A, C54A, C55A, C56A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C0AA \\sim C1AA \\sim C2AA \\sim C3AA \\sim C42 \\sim C45: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
N7 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim
C38 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N10A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim
C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7A) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C63) \\sim Ueq, : with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C44) = Uanis(C0AA)
Uanis(C43) = Uanis(C1AA)
Uanis(C46) = Uanis(C2AA)
Uanis(C41) = Uanis(C3AA)
Uanis(N10) = Uanis(N10A)
Uanis(C56) = Uanis(C56A)
Uanis(C55) = Uanis(C55A)
Uanis(C54) = Uanis(C54A)
Uanis(C52) = Uanis(C52A)
Uanis(C53) = Uanis(C53A)
Uanis(C50) = Uanis(C50A)
Uanis(C49) = Uanis(C49A)
Uanis(C48) = Uanis(C48A)
Uanis(O7) = Uanis(O7A)
Uanis(O6) = Uanis(O6A)
Uanis(O8) = Uanis(O8A)
Uanis(C51) = Uanis(C51A)
5. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C2AA)=
 Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=Sof(H42C)=Sof(H42D)=Sof(H45C)=Sof(H45D)=1-FVAR(1)
 Sof(C41)=Sof(H41)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46)=FVAR(1)
 Sof(N10A)=Sof(C48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=
 Sof(H51A)=Sof(C52A)=Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=
 Sof(C56A)=Sof(H56A)=Sof(N14)=Sof(C63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-
 FVAR(2)
 Sof(N10)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=FVAR(2)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(3)
 Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C2AA(H2AA), C3AA(H3AA), C41(H41), C46(H46), C11(H11), C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C42(H42A,H42B), C42(H42C,H42D), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C45(H45C,H45D), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C49(H49),
 C49A(H49A), C50(H50), C50A(H50A), C51(H51), C51A(H51A), C54(H54), C54A(H54A),
 C55(H55), C55A(H55A), C56(H56), C56A(H56A), C1(H1), C2(H2), C3(H3), C6(H6),
 C7(H7), C8(H8), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26)
6.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C)
;
_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
Ru2 Ru 0.13238(8) 0.05216(5) 0.19402(4) 0.0411(3) Uani 1 1 d . . . . .
N7 N 0.0680(9) 0.1621(5) 0.1530(5) 0.050(2) Uani 1 1 d . U . . .
N8 N 0.3028(8) 0.0716(6) 0.1226(5) 0.049(3) Uani 1 1 d . . . . .
N9 N 0.2501(9) 0.0852(5) 0.2572(5) 0.045(2) Uani 1 1 d . . . . .
N10 N 0.207(5) -0.0541(19) 0.2471(17) 0.047(4) Uani 0.336(12) 1 d D . P A 1
N10A N 0.206(2) -0.0545(10) 0.2276(8) 0.047(4) Uani 0.664(12) 1 d D U P A 2
N11 N 0.0272(10) 0.0122(6) 0.1364(5) 0.055(3) Uani 1 1 d . . . . .
N12 N -0.0297(10) 0.0409(5) 0.2621(5) 0.046(3) Uani 1 1 d . . . . .
C0AA C 0.635(2) 0.1212(16) 0.2183(11) 0.058(4) Uani 0.586(15) 1 d . U P A 2
H0AA H 0.6698 0.0658 0.2180 0.069 Uiso 0.586(15) 1 calc R . P A 2
H0AB H 0.6957 0.1457 0.2406 0.069 Uiso 0.586(15) 1 calc R . P A 2
C1AA C 0.632(2) 0.1622(16) 0.1505(11) 0.056(4) Uani 0.586(15) 1 d . U P A 2
H1AA H 0.7261 0.1635 0.1268 0.067 Uiso 0.586(15) 1 calc R . P A 2
H1AB H 0.5891 0.2163 0.1511 0.067 Uiso 0.586(15) 1 calc R . P A 2
C2AA C 0.396(3) 0.0835(16) 0.2230(13) 0.053(4) Uani 0.586(15) 1 d . U P A 2
H2AA H 0.4363 0.0282 0.2243 0.063 Uiso 0.586(15) 1 calc R . P A 2
C3AA C 0.398(2) 0.1207(17) 0.1518(11) 0.051(4) Uani 0.586(15) 1 d . U P A 2
H3AA H 0.3591 0.1764 0.1493 0.061 Uiso 0.586(15) 1 calc R . P A 2
C31 C -0.0370(12) 0.2088(7) 0.1750(7) 0.060(3) Uani 1 1 d . U . . .
H31 H -0.0825 0.1955 0.2173 0.072 Uiso 1 1 calc R . . . .
C32 C -0.0838(13) 0.2763(8) 0.1392(7) 0.067(3) Uani 1 1 d . U . . .
H32 H -0.1571 0.3103 0.1569 0.080 Uiso 1 1 calc R . . . .
C33 C -0.0228(14) 0.2928(8) 0.0784(8) 0.071(3) Uani 1 1 d . U . . .
H33 H -0.0573 0.3379 0.0527 0.085 Uiso 1 1 calc R . . . .
C34 C 0.0876(15) 0.2470(9) 0.0520(7) 0.074(3) Uani 1 1 d . U . . .
C35 C 0.1373(13) 0.1802(8) 0.0936(7) 0.060(3) Uani 1 1 d . U . . .
C36 C 0.1579(17) 0.2568(10) -0.0107(8) 0.089(4) Uani 1 1 d . U . . .
H36 H 0.1265 0.2990 -0.0402 0.107 Uiso 1 1 calc R . . . .
C37 C 0.2646(17) 0.2107(10) -0.0302(8) 0.084(3) Uani 1 1 d . U . . .
H37 H 0.3071 0.2208 -0.0735 0.100 Uiso 1 1 calc R . . . .
C38 C 0.3212(15) 0.1452(9) 0.0104(7) 0.075(3) Uani 1 1 d . U . . .
H38 H 0.3996 0.1127 -0.0048 0.090 Uiso 1 1 calc R . . . .
C39 C 0.2549(13) 0.1321(8) 0.0732(6) 0.058(3) Uani 1 1 d . U . . .
C40 C 0.3605(13) -0.0041(8) 0.0953(6) 0.082(5) Uani 1 1 d . . . . .
H40A H 0.3817 -0.0446 0.1304 0.122 Uiso 1 1 calc GR . . . .
H40B H 0.4443 0.0048 0.0651 0.122 Uiso 1 1 calc GR . . . .
H40C H 0.2921 -0.0205 0.0729 0.122 Uiso 1 1 calc GR . . . .
C41 C 0.421(3) 0.076(2) 0.1684(16) 0.051(4) Uani 0.414(15) 1 d . . P A 1
H41 H 0.4548 0.0226 0.1868 0.061 Uiso 0.414(15) 1 calc R . P A 1
C42 C 0.5430(11) 0.1140(8) 0.1169(6) 0.056(3) Uani 1 1 d D U . . .
H42A H 0.5697 0.0833 0.0807 0.067 Uiso 0.414(15) 1 calc R . P A 1
H42B H 0.5132 0.1681 0.0997 0.067 Uiso 0.414(15) 1 calc R . P A 1
H42C H 0.5442 0.1353 0.0710 0.067 Uiso 0.586(15) 1 calc R . P A 2
H42D H 0.5812 0.0588 0.1197 0.067 Uiso 0.586(15) 1 calc R . P A 2
C43 C 0.660(3) 0.111(2) 0.1545(14) 0.056(4) Uani 0.414(15) 1 d D . P A 1
H43A H 0.7421 0.1303 0.1261 0.067 Uiso 0.414(15) 1 calc R . P A 1
H43B H 0.6850 0.0577 0.1745 0.067 Uiso 0.414(15) 1 calc R . P A 1
C44 C 0.610(3) 0.1645(18) 0.2060(13) 0.058(4) Uani 0.414(15) 1 d D . P A 1
H44A H 0.5791 0.2172 0.1857 0.069 Uiso 0.414(15) 1 calc R . P A 1
H44B H 0.6846 0.1687 0.2306 0.069 Uiso 0.414(15) 1 calc R . P A 1
C45 C 0.4892(10) 0.1295(7) 0.2510(6) 0.054(3) Uani 1 1 d D U . . .
H45A H 0.5227 0.0794 0.2747 0.065 Uiso 0.414(15) 1 calc R . P A 1
H45B H 0.4503 0.1650 0.2827 0.065 Uiso 0.414(15) 1 calc R . P A 1
H45C H 0.4536 0.1851 0.2462 0.065 Uiso 0.586(15) 1 calc R . P A 2
H45D H 0.4869 0.1109 0.2974 0.065 Uiso 0.586(15) 1 calc R . P A 2
C46 C 0.378(3) 0.116(2) 0.2131(19) 0.053(4) Uani 0.414(15) 1 d . . P A 1
H46 H 0.3454 0.1688 0.1918 0.063 Uiso 0.414(15) 1 calc R . P A 1
C47 C 0.1816(12) 0.1593(7) 0.2839(7) 0.072(4) Uani 1 1 d . . . . .
H47A H 0.1629 0.1997 0.2482 0.108 Uiso 1 1 calc GR . . . .
H47B H 0.2431 0.1772 0.3091 0.108 Uiso 1 1 calc GR . . . .
H47C H 0.0953 0.1482 0.3113 0.108 Uiso 1 1 calc GR . . . .
C48 C 0.259(4) 0.028(3) 0.3193(15) 0.058(4) Uani 0.336(12) 1 d D . P A 1
C48A C 0.257(2) 0.0190(16) 0.3042(8) 0.058(4) Uani 0.664(12) 1 d D U P A 2
C49 C 0.305(3) 0.0432(17) 0.3751(12) 0.080(5) Uani 0.336(12) 1 d D . P A 1
H49 H 0.2973 0.0951 0.3842 0.096 Uiso 0.336(12) 1 calc R . P A 1
C49A C 0.294(2) 0.0181(11) 0.3649(9) 0.080(5) Uani 0.664(12) 1 d D U P A 2
H49A H 0.3159 0.0647 0.3768 0.096 Uiso 0.664(12) 1 calc R . P A 2
C50 C 0.364(4) -0.0175(18) 0.4179(16) 0.087(5) Uani 0.336(12) 1 d D . P A 1
H50 H 0.4093 -0.0085 0.4518 0.104 Uiso 0.336(12) 1 calc R . P A 1
C50A C 0.300(3) -0.0528(11) 0.4099(10) 0.087(5) Uani 0.664(12) 1 d D U P A 2
H50A H 0.3091 -0.0515 0.4535 0.104 Uiso 0.664(12) 1 calc R . P A 2
C51 C 0.348(5) -0.0914(19) 0.4054(18) 0.087(5) Uani 0.336(12) 1 d D . P A 1
H51 H 0.3653 -0.1353 0.4363 0.104 Uiso 0.336(12) 1 calc R . P A 1
C51A C 0.291(2) -0.1223(12) 0.3883(10) 0.087(5) Uani 0.664(12) 1 d D U P A 2
H51A H 0.3033 -0.1692 0.4168 0.104 Uiso 0.664(12) 1 calc R . P A 2
C52 C 0.307(4) -0.1011(19) 0.3475(18) 0.072(4) Uani 0.336(12) 1 d D . P A 1
C52A C 0.267(2) -0.1264(11) 0.3274(9) 0.072(4) Uani 0.664(12) 1 d D U P A 2
C53 C 0.258(5) -0.039(3) 0.301(2) 0.055(4) Uani 0.336(12) 1 d D . P A 1
C53A C 0.244(3) -0.0554(14) 0.2869(11) 0.055(4) Uani 0.664(12) 1 d D U P A 2
C54 C 0.302(4) -0.1794(18) 0.3352(16) 0.065(4) Uani 0.336(12) 1 d D . P A 1
H54 H 0.3294 -0.2224 0.3651 0.078 Uiso 0.336(12) 1 calc R . P A 1
C54A C 0.261(3) -0.1961(11) 0.3015(9) 0.065(4) Uani 0.664(12) 1 d D U P A 2
H54A H 0.2818 -0.2452 0.3257 0.078 Uiso 0.664(12) 1 calc R . P A 2
C55 C 0.257(5) -0.1914(18) 0.2792(18) 0.062(4) Uani 0.336(12) 1 d D . P A 1
H55 H 0.2594 -0.2425 0.2690 0.074 Uiso 0.336(12) 1 calc R . P A 1
C55A C 0.2259(19) -0.1915(8) 0.2412(9) 0.062(4) Uani 0.664(12) 1 d D U P A 2
H55A H 0.2257 -0.2377 0.2229 0.074 Uiso 0.664(12) 1 calc R . P A 2
C56 C 0.207(4) -0.1279(18) 0.2381(16) 0.052(4) Uani 0.336(12) 1 d D . P A 1
H56 H 0.1719 -0.1379 0.2016 0.062 Uiso 0.336(12) 1 calc R . P A 1
C56A C 0.190(2) -0.1202(9) 0.2068(8) 0.052(4) Uani 0.664(12) 1 d D U P A 2
H56A H 0.1548 -0.1183 0.1676 0.062 Uiso 0.664(12) 1 calc R . P A 2
C57 C -0.0385(13) -0.0123(8) 0.1062(6) 0.057(4) Uani 1 1 d . . . . .
C58 C -0.1283(12) -0.0428(8) 0.0675(6) 0.065(4) Uani 1 1 d . . . . .
H58A H -0.1640 -0.0003 0.0371 0.097 Uiso 1 1 calc GR . . . .
H58B H -0.2051 -0.0652 0.0963 0.097 Uiso 1 1 calc GR . . . .
H58C H -0.0748 -0.0829 0.0439 0.097 Uiso 1 1 calc GR . . . .
C59 C -0.1218(14) 0.0259(7) 0.2997(7) 0.052(3) Uani 1 1 d . . . . .
C60 C -0.2406(13) 0.0061(9) 0.3491(7) 0.073(4) Uani 1 1 d . . . . .
H60A H -0.3013 -0.0224 0.3311 0.110 Uiso 1 1 calc GR . . . .
H60B H -0.2915 0.0539 0.3624 0.110 Uiso 1 1 calc GR . . . .
H60C H -0.2074 -0.0263 0.3864 0.110 Uiso 1 1 calc GR . . . .
Ru1 Ru 0.16581(8) 0.53061(4) 0.25676(4) 0.0301(3) Uani 1 1 d . . . . .
N1 N 0.1815(8) 0.5559(5) 0.3458(4) 0.032(2) Uani 1 1 d . . . . .
N2 N -0.0110(8) 0.6130(5) 0.2679(4) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.0364(8) 0.4433(5) 0.2949(4) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.3120(8) 0.4389(5) 0.2630(4) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.3008(9) 0.6087(5) 0.2199(4) 0.034(2) Uani 1 1 d . U . . .
N6 N 0.1547(8) 0.5193(5) 0.1650(5) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.2677(11) 0.5245(6) 0.3868(5) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.3203 0.4773 0.3780 0.050 Uiso 1 1 calc R . . . .
C2 C 0.2884(12) 0.5533(7) 0.4405(6) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.3531 0.5271 0.4670 0.061 Uiso 1 1 calc R . . . .
C3 C 0.2129(11) 0.6212(7) 0.4548(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.2250 0.6433 0.4914 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1165(12) 0.6577(7) 0.4142(6) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.1015(10) 0.6233(6) 0.3613(5) 0.038(3) Uani 1 1 d . . . . .
C6 C 0.0409(12) 0.7279(8) 0.4236(6) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.0481 0.7513 0.4602 0.064 Uiso 1 1 calc R . . . .
C7 C -0.0428(13) 0.7636(7) 0.3814(7) 0.055(4) Uani 1 1 d . . . . .
H7 H -0.0903 0.8130 0.3874 0.067 Uiso 1 1 calc R . . . .
C8 C -0.0599(11) 0.7284(6) 0.3295(6) 0.048(3) Uani 1 1 d . . . . .
H8 H -0.1193 0.7543 0.3003 0.057 Uiso 1 1 calc R . . . .
C9 C 0.0067(10) 0.6570(6) 0.3191(5) 0.038(3) Uani 1 1 d . . . . .
C10 C -0.0381(11) 0.6638(6) 0.2083(5) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.0378 0.6960 0.1932 0.059 Uiso 1 1 calc GR . . . .
H10B H -0.1238 0.6972 0.2169 0.059 Uiso 1 1 calc GR . . . .
H10C H -0.0463 0.6318 0.1754 0.059 Uiso 1 1 calc GR . . . .
C11 C -0.1321(10) 0.5619(6) 0.2893(5) 0.036(3) Uani 1 1 d . . . . .
H11 H -0.1592 0.5483 0.2494 0.043 Uiso 1 1 calc R . . . .
C12 C -0.2592(10) 0.6029(6) 0.3248(6) 0.043(3) Uani 1 1 d . . . . .
H12A H -0.2373 0.6143 0.3660 0.052 Uiso 1 1 calc R . . . .
H12B H -0.2842 0.6530 0.2988 0.052 Uiso 1 1 calc R . . . .
C13 C -0.3811(10) 0.5556(6) 0.3381(6) 0.044(3) Uani 1 1 d . . . . .
H13A H -0.4060 0.5450 0.2973 0.053 Uiso 1 1 calc R . . . .
H13B H -0.4611 0.5847 0.3609 0.053 Uiso 1 1 calc R . . . .
C14 C -0.3420(11) 0.4800(6) 0.3792(6) 0.047(3) Uani 1 1 d . . . . .
H14A H -0.4194 0.4473 0.3877 0.057 Uiso 1 1 calc R . . . .
H14B H -0.3218 0.4908 0.4209 0.057 Uiso 1 1 calc R . . . .
C15 C -0.2157(9) 0.4372(6) 0.3443(5) 0.040(3) Uani 1 1 d . . . . .
H15A H -0.2376 0.4262 0.3029 0.049 Uiso 1 1 calc R . . . .
H15B H -0.1931 0.3868 0.3705 0.049 Uiso 1 1 calc R . . . .
C16 C -0.0901(10) 0.4835(6) 0.3312(5) 0.032(3) Uani 1 1 d . . . . .
H16 H -0.0675 0.4946 0.3729 0.039 Uiso 1 1 calc R . . . .
C17 C 0.0013(10) 0.3997(6) 0.2453(5) 0.038(3) Uani 1 1 d . . . . .
H17A H -0.0495 0.4354 0.2151 0.057 Uiso 1 1 calc GR . . . .
H17B H -0.0555 0.3585 0.2664 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.0859 0.3767 0.2220 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.1244(11) 0.3866(6) 0.3348(5) 0.035(3) Uani 1 1 d . . . . .
C19 C 0.0815(12) 0.3359(7) 0.3859(6) 0.053(3) Uani 1 1 d . . . . .
H19 H -0.0130 0.3390 0.4032 0.063 Uiso 1 1 calc R . . . .
C20 C 0.1747(15) 0.2777(7) 0.4145(6) 0.059(4) Uani 1 1 d . . . . .
H20 H 0.1414 0.2441 0.4516 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3060(14) 0.2691(7) 0.3909(6) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.3660 0.2288 0.4099 0.066 Uiso 1 1 calc R . . . .
C22 C 0.3577(12) 0.3223(7) 0.3354(6) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.2654(11) 0.3799(6) 0.3098(5) 0.038(3) Uani 1 1 d . . . . .
C24 C 0.4954(12) 0.3161(7) 0.3062(6) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.5588 0.2749 0.3215 0.058 Uiso 1 1 calc R . . . .
C25 C 0.5358(10) 0.3686(6) 0.2568(6) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.6277 0.3645 0.2357 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4408(11) 0.4305(6) 0.2363(5) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.4715 0.4679 0.2015 0.046 Uiso 1 1 calc R . . . .
C27 C 0.3843(12) 0.6465(6) 0.1964(6) 0.042(3) Uani 1 1 d . . . . .
C28 C 0.4904(12) 0.6991(7) 0.1639(7) 0.062(4) Uani 1 1 d . U . . .
H28A H 0.4500 0.7388 0.1328 0.093 Uiso 1 1 calc GR . . . .
H28B H 0.5679 0.6687 0.1417 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.5228 0.7242 0.1961 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.1612(13) 0.5203(7) 0.1118(6) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.1636(19) 0.5195(11) 0.0430(7) 0.118(7) Uani 1 1 d . . . . .
H30A H 0.2224 0.5581 0.0187 0.177 Uiso 1 1 calc GR . . . .
H30B H 0.0701 0.5319 0.0322 0.177 Uiso 1 1 calc GR . . . .
H30C H 0.1998 0.4678 0.0321 0.177 Uiso 1 1 calc GR . . . .
Cl3 Cl -0.2689(3) 0.51700(15) 0.11619(13) 0.0410(7) Uani 1 1 d . . . . .
O5 O -0.3026(8) 0.5284(6) 0.1819(4) 0.067(3) Uani 1 1 d . . . . .
O6 O -0.132(2) 0.5293(15) 0.0960(13) 0.093(6) Uani 0.450(12) 1 d D . P B 1
O6A O -0.193(2) 0.5775(11) 0.0816(10) 0.093(6) Uani 0.550(12) 1 d D U P B 2
O7 O -0.290(3) 0.4391(11) 0.1149(13) 0.091(6) Uani 0.450(12) 1 d D . P B 1
O7A O -0.192(2) 0.4454(10) 0.1089(11) 0.091(6) Uani 0.550(12) 1 d D U P B 2
O8 O -0.355(2) 0.5654(12) 0.0765(13) 0.072(5) Uani 0.450(12) 1 d D . P B 1
O8A O -0.3949(16) 0.5208(12) 0.0902(11) 0.072(5) Uani 0.550(12) 1 d D . P B 2
Cl4 Cl 0.2228(3) -0.20163(19) 0.04442(16) 0.0597(9) Uani 1 1 d . . . . .
O13 O 0.3558(12) -0.1819(8) 0.0475(6) 0.123(5) Uani 1 1 d . . . . .
O14 O 0.1545(12) -0.1446(8) 0.0046(7) 0.139(5) Uani 1 1 d . . . . .
O15 O 0.1441(17) -0.2036(9) 0.1046(6) 0.161(6) Uani 1 1 d . . . . .
O16 O 0.2309(16) -0.2707(10) 0.0232(11) 0.207(10) Uani 1 1 d . . . . .
N14 N 0.576(2) -0.3740(13) 0.4939(10) 0.097(7) Uani 0.664(12) 1 d . U P A 2
C63 C 0.578(2) -0.3119(16) 0.4728(12) 0.082(7) Uani 0.664(12) 1 d . U P A 2
C64 C 0.593(2) -0.2352(12) 0.4502(10) 0.072(6) Uani 0.664(12) 1 d . U P A 2
H64A H 0.6143 -0.2287 0.4033 0.108 Uiso 0.664(12) 1 calc GR U P A 2
H64B H 0.6680 -0.2187 0.4683 0.108 Uiso 0.664(12) 1 calc GR U P A 2
H64C H 0.5075 -0.2034 0.4629 0.108 Uiso 0.664(12) 1 calc GR U P A 2
Cl2 Cl -0.2234(3) 0.19873(18) 0.40748(17) 0.0630(9) Uani 1 1 d . . . . .
O9 O -0.1918(9) 0.2288(6) 0.3421(4) 0.074(3) Uani 1 1 d . . . . .
O10 O -0.1162(13) 0.1354(8) 0.4182(7) 0.130(5) Uani 1 1 d . . . . .
O11 O -0.3499(10) 0.1654(6) 0.4187(6) 0.106(4) Uani 1 1 d . . . . .
O12 O -0.2219(17) 0.2531(7) 0.4464(5) 0.148(7) Uani 1 1 d . . . . .
N13 N 0.2990(12) 0.3209(6) 0.1462(6) 0.060(3) Uani 1 1 d . . . . .
C61 C 0.3779(15) 0.3362(7) 0.1027(8) 0.057(4) Uani 1 1 d . . . . .
C62 C 0.4798(17) 0.3552(9) 0.0470(8) 0.089(5) Uani 1 1 d . . . . .
H62A H 0.4332 0.3791 0.0104 0.134 Uiso 1 1 calc GR . . . .
H62B H 0.5361 0.3077 0.0363 0.134 Uiso 1 1 calc GR . . . .
H62C H 0.5385 0.3917 0.0568 0.134 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.6521(3) -0.13272(16) 0.23578(17) 0.0571(9) Uani 1 1 d . . . . .
O1 O 0.7935(9) -0.1200(6) 0.2280(5) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.6332(9) -0.2100(4) 0.2667(5) 0.077(3) Uani 1 1 d . . . . .
O3 O 0.5755(10) -0.0795(6) 0.2753(7) 0.106(4) Uani 1 1 d . . . . .
O4 O 0.5993(13) -0.1187(7) 0.1760(6) 0.111(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 N7 2.059(10) . ?
Ru2 N8 2.110(8) . ?
Ru2 N9 2.097(9) . ?
Ru2 N10 2.14(4) . ?
Ru2 N10A 1.988(19) . ?
Ru2 N11 1.981(11) . ?
Ru2 N12 1.995(10) . ?
N7 C31 1.315(15) . ?
N7 C35 1.353(16) . ?
N8 C3AA 1.60(2) . ?
N8 C39 1.468(16) . ?
N8 C40 1.538(15) . ?
N8 C41 1.66(3) . ?
N9 C2AA 1.51(2) . ?
N9 C46 1.56(3) . ?
N9 C47 1.535(14) . ?
N9 C48 1.54(4) . ?
N9 C48A 1.41(3) . ?
N10 C53 1.395(19) . ?
N10 C56 1.336(19) . ?
N10A C53A 1.373(16) . ?
N10A C56A 1.327(15) . ?
N11 C57 1.143(15) . ?
N12 C59 1.143(14) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1AA 1.52(3) . ?
C0AA C45 1.51(2) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C42 1.60(2) . ?
C2AA H2AA 1.0000 . ?
C2AA C3AA 1.55(4) . ?
C2AA C45 1.54(3) . ?
C3AA H3AA 1.0000 . ?
C3AA C42 1.51(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.344(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C34 C35 1.441(19) . ?
C34 C36 1.40(2) . ?
C35 C39 1.404(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.30(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.44(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.63(3) . ?
C41 C46 1.26(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.51(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.53(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.535(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.52(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.408(19) . ?
C48 C53 1.29(5) . ?
C48A C49A 1.395(16) . ?
C48A C53A 1.43(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.421(19) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.450(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(19) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.381(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.40(2) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.371(17) . ?
C52 C53 1.45(6) . ?
C52 C54 1.44(2) . ?
C52A C53A 1.42(3) . ?
C52A C54A 1.424(17) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(19) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.371(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(19) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.383(16) . ?
C56 H56 0.9500 . ?
C56A H56A 0.9500 . ?
C57 C58 1.50(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.49(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Ru1 N1 2.044(8) . ?
Ru1 N2 2.137(8) . ?
Ru1 N3 2.100(8) . ?
Ru1 N4 2.032(8) . ?
Ru1 N5 2.016(9) . ?
Ru1 N6 2.015(10) . ?
N1 C1 1.329(14) . ?
N1 C5 1.393(13) . ?
N2 C9 1.471(13) . ?
N2 C10 1.475(13) . ?
N2 C11 1.553(12) . ?
N3 C16 1.519(12) . ?
N3 C17 1.497(13) . ?
N3 C18 1.496(13) . ?
N4 C23 1.389(13) . ?
N4 C26 1.314(12) . ?
N5 C27 1.128(13) . ?
N6 C29 1.122(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(17) . ?
C4 C5 1.389(15) . ?
C4 C6 1.385(17) . ?
C5 C9 1.417(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.350(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.522(14) . ?
C11 C16 1.568(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(13) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.342(15) . ?
C18 C23 1.413(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.422(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.319(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.455(17) . ?
C22 C23 1.384(16) . ?
C22 C24 1.407(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.333(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.499(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.46(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl3 O5 1.424(8) . ?
Cl3 O6 1.392(19) . ?
Cl3 O6A 1.418(16) . ?
Cl3 O7 1.41(2) . ?
Cl3 O7A 1.401(16) . ?
Cl3 O8 1.413(19) . ?
Cl3 O8A 1.434(16) . ?
Cl4 O13 1.416(10) . ?
Cl4 O14 1.391(12) . ?
Cl4 O15 1.390(12) . ?
Cl4 O16 1.343(12) . ?
N14 C63 1.11(3) . ?
C63 C64 1.37(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
Cl2 O9 1.412(10) . ?
Cl2 O10 1.457(12) . ?
Cl2 O11 1.418(9) . ?
Cl2 O12 1.357(10) . ?
N13 C61 1.135(16) . ?
C61 C62 1.46(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Cl1 O1 1.425(9) . ?
Cl1 O2 1.432(8) . ?
Cl1 O3 1.421(11) . ?
Cl1 O4 1.427(11) . ?

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
N7 Ru2 N8 80.7(4) . . ?
N7 Ru2 N9 97.4(4) . . ?
N7 Ru2 N10 171.8(10) . . ?
N8 Ru2 N10 100.6(12) . . ?
N9 Ru2 N8 86.0(3) . . ?
N9 Ru2 N10 74.7(10) . . ?
N10A Ru2 N7 175.5(6) . . ?
N10A Ru2 N8 95.0(7) . . ?
N10A Ru2 N9 83.4(6) . . ?
N10A Ru2 N12 88.0(6) . . ?
N11 Ru2 N7 87.2(4) . . ?
N11 Ru2 N8 94.1(4) . . ?
N11 Ru2 N9 175.4(4) . . ?
N11 Ru2 N10 100.7(10) . . ?
N11 Ru2 N10A 91.9(6) . . ?
N11 Ru2 N12 87.8(4) . . ?
N12 Ru2 N7 96.3(4) . . ?
N12 Ru2 N8 176.4(4) . . ?
N12 Ru2 N9 92.3(4) . . ?
N12 Ru2 N10 82.0(12) . . ?
C31 N7 Ru2 127.5(9) . . ?
C31 N7 C35 120.3(12) . . ?
C35 N7 Ru2 111.8(8) . . ?
C3AA N8 Ru2 106.0(9) . . ?
C39 N8 Ru2 106.7(7) . . ?
C39 N8 C3AA 98.8(12) . . ?
C39 N8 C40 112.0(9) . . ?
C39 N8 C41 127.3(16) . . ?
C40 N8 Ru2 110.5(7) . . ?
C40 N8 C3AA 121.5(12) . . ?
C40 N8 C41 99.3(14) . . ?
C41 N8 Ru2 100.0(12) . . ?
C2AA N9 Ru2 106.3(12) . . ?
C2AA N9 C47 119.5(13) . . ?
C46 N9 Ru2 104.6(17) . . ?
C47 N9 Ru2 110.6(7) . . ?
C47 N9 C46 101.0(14) . . ?
C47 N9 C48 101.4(17) . . ?
C48 N9 Ru2 114.6(16) . . ?
C48 N9 C46 123(2) . . ?
C48A N9 Ru2 102.5(10) . . ?
C48A N9 C2AA 102.4(14) . . ?
C48A N9 C47 113.8(12) . . ?
C53 N10 Ru2 110(3) . . ?
C56 N10 Ru2 131(2) . . ?
C56 N10 C53 119(3) . . ?
C53A N10A Ru2 110.3(14) . . ?
C56A N10A Ru2 127.1(13) . . ?
C56A N10A C53A 120.6(16) . . ?
C57 N11 Ru2 176.2(10) . . ?
C59 N12 Ru2 172.1(9) . . ?
H0AA C0AA H0AB 108.8 . . ?
C1AA C0AA H0AA 110.7 . . ?
C1AA C0AA H0AB 110.7 . . ?
C45 C0AA H0AA 110.7 . . ?
C45 C0AA H0AB 110.7 . . ?
C45 C0AA C1AA 105.4(18) . . ?
C0AA C1AA H1AA 110.4 . . ?
C0AA C1AA H1AB 110.4 . . ?
C0AA C1AA C42 106.7(18) . . ?
H1AA C1AA H1AB 108.6 . . ?
C42 C1AA H1AA 110.4 . . ?
C42 C1AA H1AB 110.4 . . ?
N9 C2AA H2AA 108.9 . . ?
N9 C2AA C3AA 110(2) . . ?
N9 C2AA C45 114.4(18) . . ?
C3AA C2AA H2AA 108.9 . . ?
C45 C2AA H2AA 108.9 . . ?
C45 C2AA C3AA 105.2(17) . . ?
N8 C3AA H3AA 110.4 . . ?
C2AA C3AA N8 105.0(18) . . ?
C2AA C3AA H3AA 110.4 . . ?
C42 C3AA N8 110.6(15) . . ?
C42 C3AA C2AA 110.0(19) . . ?
C42 C3AA H3AA 110.4 . . ?
N7 C31 H31 118.7 . . ?
N7 C31 C32 122.6(13) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.2(14) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.5(15) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 116.3(14) . . ?
C33 C34 C36 128.0(16) . . ?
C36 C34 C35 115.7(15) . . ?
N7 C35 C34 119.7(13) . . ?
N7 C35 C39 118.9(13) . . ?
C39 C35 C34 121.3(13) . . ?
C34 C36 H36 118.6 . . ?
C37 C36 C34 122.9(17) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 118.3 . . ?
C36 C37 C38 123.3(16) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 H38 121.8 . . ?
C39 C38 C37 116.4(15) . . ?
C39 C38 H38 121.8 . . ?
C35 C39 N8 115.5(11) . . ?
C38 C39 N8 124.2(13) . . ?
C38 C39 C35 120.3(14) . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 H41 109.6 . . ?
C42 C41 N8 102(2) . . ?
C42 C41 H41 109.6 . . ?
C46 C41 N8 113(3) . . ?
C46 C41 H41 109.6 . . ?
C46 C41 C42 113(3) . . ?
C1AA C42 H42C 110.2 . . ?
C1AA C42 H42D 110.2 . . ?
C3AA C42 C1AA 107.4(14) . . ?
C3AA C42 H42C 110.2 . . ?
C3AA C42 H42D 110.2 . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
H42C C42 H42D 108.5 . . ?
C43 C42 C41 104.7(19) . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C42 C43 C44 106(2) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C43 C44 C45 108.3(18) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
C0AA C45 C2AA 112.3(15) . . ?
C0AA C45 H45C 109.1 . . ?
C0AA C45 H45D 109.1 . . ?
C2AA C45 H45C 109.1 . . ?
C2AA C45 H45D 109.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
H45C C45 H45D 107.9 . . ?
C46 C45 C44 110.7(19) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
N9 C46 H46 105.9 . . ?
C41 C46 N9 112(3) . . ?
C41 C46 C45 114(3) . . ?
C41 C46 H46 105.9 . . ?
C45 C46 N9 112(3) . . ?
C45 C46 H46 105.9 . . ?
N9 C47 H47A 109.5 . . ?
N9 C47 H47B 109.5 . . ?
N9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 N9 126(3) . . ?
C53 C48 N9 103(3) . . ?
C53 C48 C49 127(4) . . ?
N9 C48A C53A 119.0(14) . . ?
C49A C48A N9 125(2) . . ?
C49A C48A C53A 116(2) . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121(3) . . ?
C50 C49 H49 119.3 . . ?
C48A C49A H49A 119.4 . . ?
C48A C49A C50A 121.2(18) . . ?
C50A C49A H49A 119.4 . . ?
C49 C50 H50 123.3 . . ?
C51 C50 C49 113(2) . . ?
C51 C50 H50 123.3 . . ?
C49A C50A H50A 120.7 . . ?
C51A C50A C49A 118.7(17) . . ?
C51A C50A H50A 120.7 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120(2) . . ?
C52 C51 H51 119.9 . . ?
C50A C51A H51A 118.7 . . ?
C52A C51A C50A 122.6(19) . . ?
C52A C51A H51A 118.7 . . ?
C51 C52 C53 125(3) . . ?
C51 C52 C54 118(3) . . ?
C54 C52 C53 117(3) . . ?
C51A C52A C53A 117.4(16) . . ?
C51A C52A C54A 125.5(18) . . ?
C53A C52A C54A 117.2(16) . . ?
N10 C53 C52 121(3) . . ?
C48 C53 N10 127(4) . . ?
C48 C53 C52 111(3) . . ?
N10A C53A C48A 116(2) . . ?
N10A C53A C52A 120.7(17) . . ?
C52A C53A C48A 123.7(18) . . ?
C52 C54 H54 120.3 . . ?
C55 C54 C52 119(2) . . ?
C55 C54 H54 120.3 . . ?
C52A C54A H54A 120.4 . . ?
C55A C54A C52A 119.3(16) . . ?
C55A C54A H54A 120.4 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 120(2) . . ?
C56 C55 H55 120.1 . . ?
C54A C55A H55A 119.7 . . ?
C54A C55A C56A 120.6(15) . . ?
C56A C55A H55A 119.7 . . ?
N10 C56 C55 124(2) . . ?
N10 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
N10A C56A C55A 121.1(16) . . ?
N10A C56A H56A 119.5 . . ?
C55A C56A H56A 119.5 . . ?
N11 C57 C58 178.1(13) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N12 C59 C60 179.4(15) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 Ru1 N2 81.3(3) . . ?
N1 Ru1 N3 92.5(3) . . ?
N3 Ru1 N2 87.6(3) . . ?
N4 Ru1 N1 92.8(3) . . ?
N4 Ru1 N2 167.6(3) . . ?
N4 Ru1 N3 81.7(3) . . ?
N5 Ru1 N1 88.0(3) . . ?
N5 Ru1 N2 96.3(3) . . ?
N5 Ru1 N3 176.1(3) . . ?
N5 Ru1 N4 94.4(3) . . ?
N6 Ru1 N1 173.0(3) . . ?
N6 Ru1 N2 95.8(3) . . ?
N6 Ru1 N3 93.8(3) . . ?
N6 Ru1 N4 91.3(3) . . ?
N6 Ru1 N5 86.0(3) . . ?
C1 N1 Ru1 130.3(7) . . ?
C1 N1 C5 115.5(9) . . ?
C5 N1 Ru1 113.6(7) . . ?
C9 N2 Ru1 106.7(6) . . ?
C9 N2 C10 112.5(8) . . ?
C9 N2 C11 111.1(7) . . ?
C10 N2 Ru1 114.5(6) . . ?
C10 N2 C11 107.7(8) . . ?
C11 N2 Ru1 103.9(6) . . ?
C16 N3 Ru1 105.9(5) . . ?
C17 N3 Ru1 113.6(6) . . ?
C17 N3 C16 112.4(7) . . ?
C18 N3 Ru1 102.9(6) . . ?
C18 N3 C16 116.0(8) . . ?
C18 N3 C17 105.8(7) . . ?
C23 N4 Ru1 110.4(6) . . ?
C26 N4 Ru1 131.5(7) . . ?
C26 N4 C23 117.6(9) . . ?
C27 N5 Ru1 172.9(8) . . ?
C29 N6 Ru1 170.5(9) . . ?
N1 C1 H1 116.7 . . ?
N1 C1 C2 126.7(11) . . ?
C2 C1 H1 116.7 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(12) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(11) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.8(11) . . ?
C6 C4 C3 122.5(11) . . ?
C6 C4 C5 118.7(12) . . ?
N1 C5 C9 116.7(9) . . ?
C4 C5 N1 122.1(10) . . ?
C4 C5 C9 121.2(10) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 C4 120.9(11) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(11) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(12) . . ?
C9 C8 H8 119.1 . . ?
C5 C9 N2 117.3(9) . . ?
C8 C9 N2 125.7(10) . . ?
C8 C9 C5 116.9(10) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 106.9 . . ?
N2 C11 C16 112.6(8) . . ?
C12 C11 N2 114.0(8) . . ?
C12 C11 H11 106.9 . . ?
C12 C11 C16 109.1(8) . . ?
C16 C11 H11 106.9 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 113.0(9) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C12 C13 C14 108.2(9) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.3(9) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 112.8(9) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
N3 C16 C11 108.2(7) . . ?
N3 C16 C15 114.1(8) . . ?
N3 C16 H16 109.3 . . ?
C11 C16 H16 109.3 . . ?
C15 C16 C11 106.5(8) . . ?
C15 C16 H16 109.3 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 126.9(10) . . ?
C19 C18 C23 117.9(10) . . ?
C23 C18 N3 114.7(9) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(11) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(12) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(12) . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 117.9(11) . . ?
C23 C22 C24 119.4(11) . . ?
C24 C22 C21 122.7(12) . . ?
N4 C23 C18 117.3(9) . . ?
C22 C23 N4 120.3(10) . . ?
C22 C23 C18 122.0(10) . . ?
C22 C24 H24 120.5 . . ?
C25 C24 C22 119.1(11) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(10) . . ?
C26 C25 H25 120.3 . . ?
N4 C26 C25 123.3(10) . . ?
N4 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N5 C27 C28 177.5(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 177.2(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 Cl3 O8A 107.8(9) . . ?
O6 Cl3 O5 108.6(12) . . ?
O6 Cl3 O7 110.8(12) . . ?
O6 Cl3 O8 111.1(12) . . ?
O6A Cl3 O5 109.9(9) . . ?
O6A Cl3 O8A 108.1(10) . . ?
O7 Cl3 O5 105.2(12) . . ?
O7 Cl3 O8 108.6(13) . . ?
O7A Cl3 O5 112.0(10) . . ?
O7A Cl3 O6A 109.1(10) . . ?
O7A Cl3 O8A 109.9(11) . . ?
O8 Cl3 O5 112.5(12) . . ?
O14 Cl4 O13 110.5(8) . . ?
O15 Cl4 O13 109.9(9) . . ?
O15 Cl4 O14 105.5(9) . . ?
O16 Cl4 O13 110.3(9) . . ?
O16 Cl4 O14 110.2(11) . . ?
O16 Cl4 O15 110.3(13) . . ?
N14 C63 C64 174(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O9 Cl2 O10 104.4(7) . . ?
O9 Cl2 O11 110.6(7) . . ?
O11 Cl2 O10 107.0(7) . . ?
O12 Cl2 O9 111.6(6) . . ?
O12 Cl2 O10 110.7(10) . . ?
O12 Cl2 O11 112.1(7) . . ?
N13 C61 C62 179.5(16) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 Cl1 O2 110.2(6) . . ?
O1 Cl1 O4 111.8(7) . . ?
O3 Cl1 O1 108.7(6) . . ?
O3 Cl1 O2 108.4(7) . . ?
O3 Cl1 O4 107.0(8) . . ?
O4 Cl1 O2 110.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT088_cxy420_0m           
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.86 Note  
RESPONSE: Due to the small size of crystal sample (0.2*0.04*0.01 mm),
 the data were collected at a resolution of 1 angstrom. 
;
_vrf_REFNR01_cxy420_0m           
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: Due to the small size of crystal sample (0.2*0.04*0.01 mm),
 the data were collected at a resolution of 1 angstrom. 
;
# start Validation Reply Form
_vrf_THETM01_cxy420_0m           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the small size of crystal sample (0.2*0.04*0.01 mm),
 the data were collected at a resolution of 1 angstrom. 
;
