# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ru_bu_a
_database_code_depnum_ccdc_archive 'CCDC 1584832'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H46 Cl2 N2 O Ru'
_chemical_formula_sum            'C33 H46 Cl2 N2 O Ru'
_chemical_formula_weight         658.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   14.573(10)
_cell_length_b                   14.783(10)
_cell_length_c                   16.116(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.49(2)
_cell_angle_gamma                90
_cell_volume                     3361(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      2.1690
_cell_measurement_theta_min      26.4010
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44849
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.443
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4378
_reflns_number_total             7324
_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         1.600
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.1163
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.3651
_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, All O(H) groups
2. Restrained distances
 O004-H004
 0.85 with sigma of 0.01
 C10-H004
 1.920127 with sigma of 0.02
 Ru01-H004
 2.932527 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C15(H15A,H15B), C2(H2A,H2B), C14(H14A,H14B), C3(H3A,
 H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C7(H7), C18(H18), C20(H20), C27(H27)
3.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.36718(5) 0.33428(4) 0.48929(4) 0.0357(3) Uani 1 1 d D . . . .
Cl02 Cl 0.43227(19) 0.43247(17) 0.39924(15) 0.0553(7) Uani 1 1 d . . . . .
Cl03 Cl 0.3577(2) 0.21814(17) 0.38675(16) 0.0591(7) Uani 1 1 d . . . . .
O004 O 0.3892(4) 0.4490(4) 0.5786(4) 0.0394(13) Uani 1 1 d D . . . .
H004 H 0.4345(17) 0.482(2) 0.608(4) 0.059 Uiso 1 1 d DR . . . .
C13 C 0.3646(5) 0.2419(6) 0.5838(5) 0.0350(17) Uani 1 1 d . . . . .
N006 N 0.4459(5) 0.2190(6) 0.6368(5) 0.0500(19) Uani 1 1 d . . . . .
C16 C 0.1956(7) 0.1876(7) 0.5622(7) 0.049(2) Uani 1 1 d . . . . .
C30 C 0.5802(7) 0.3246(7) 0.6954(7) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.1315(8) 0.2430(7) 0.5901(7) 0.054(2) Uani 1 1 d . . . . .
C25 C 0.5413(6) 0.2538(6) 0.6399(6) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.2245(6) 0.4524(6) 0.5060(5) 0.0425(19) Uani 1 1 d . . . . .
N7 N 0.2950(7) 0.1961(6) 0.6067(6) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.3097(6) 0.5110(6) 0.5451(5) 0.0424(19) Uani 1 1 d D . . . .
H10 H 0.3245 0.5488 0.5002 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5274(8) 0.3712(8) 0.7502(7) 0.063(3) Uani 1 1 d . . . . .
H31A H 0.4609 0.3590 0.7293 0.094 Uiso 1 1 calc GR . . . .
H31B H 0.5381 0.4352 0.7489 0.094 Uiso 1 1 calc GR . . . .
H31C H 0.5488 0.3496 0.8080 0.094 Uiso 1 1 calc GR . . . .
C21 C 0.1664(7) 0.1209(7) 0.5007(7) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.0052(9) 0.1668(7) 0.4882(9) 0.062(3) Uani 1 1 d . . . . .
C5 C 0.2420(6) 0.3686(6) 0.4630(5) 0.0397(18) Uani 1 1 d . . . . .
C29 C 0.6727(8) 0.3500(8) 0.6998(9) 0.064(3) Uani 1 1 d . . . . .
H29 H 0.6987 0.3992 0.7336 0.077 Uiso 1 1 calc R . . . .
C28 C 0.7280(8) 0.3030(9) 0.6542(9) 0.069(3) Uani 1 1 d . . . . .
C7 C 0.1486(8) 0.4875(8) 0.5241(7) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.0884 0.4627 0.5050 0.072 Uiso 1 1 calc R . . . .
C4 C 0.1587(8) 0.3286(6) 0.3981(7) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.1085 0.3158 0.4262 0.061 Uiso 1 1 calc R . . . .
H4B H 0.1780 0.2716 0.3779 0.061 Uiso 1 1 calc R . . . .
C26 C 0.5953(7) 0.2026(7) 0.5953(6) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.2789(8) 0.5725(7) 0.6112(6) 0.059(3) Uani 1 1 d . . . . .
C12 C 0.3208(12) 0.6695(7) 0.6122(11) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.3888 0.6662 0.6272 0.124 Uiso 1 1 calc GR . . . .
H12B H 0.3004 0.7058 0.6537 0.124 Uiso 1 1 calc GR . . . .
H12C H 0.2991 0.6963 0.5565 0.124 Uiso 1 1 calc GR . . . .
C24 C 0.1633(10) 0.3098(9) 0.6630(8) 0.073(3) Uani 1 1 d . . . . .
H24A H 0.1949 0.2780 0.7141 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.1091 0.3409 0.6727 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.2061 0.3529 0.6484 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.0362(8) 0.2304(8) 0.5506(8) 0.064(3) Uani 1 1 d . . . . .
H18 H -0.0082 0.2666 0.5672 0.077 Uiso 1 1 calc R . . . .
C20 C 0.0696(9) 0.1106(8) 0.4646(8) 0.066(3) Uani 1 1 d . . . . .
H20 H 0.0484 0.0653 0.4244 0.079 Uiso 1 1 calc R . . . .
C22 C 0.2379(10) 0.0564(8) 0.4768(11) 0.085(4) Uani 1 1 d . . . . .
H22A H 0.2942 0.0892 0.4748 0.128 Uiso 1 1 calc GR . . . .
H22B H 0.2106 0.0303 0.4216 0.128 Uiso 1 1 calc GR . . . .
H22C H 0.2538 0.0092 0.5189 0.128 Uiso 1 1 calc GR . . . .
C8 C 0.1679(9) 0.5697(9) 0.5774(9) 0.078(4) Uani 1 1 d . . . . .
H8A H 0.1380 0.5661 0.6247 0.094 Uiso 1 1 calc R . . . .
H8B H 0.1448 0.6231 0.5437 0.094 Uiso 1 1 calc R . . . .
C27 C 0.6910(9) 0.2303(8) 0.6062(8) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.7297 0.1972 0.5795 0.082 Uiso 1 1 calc R . . . .
C11 C 0.3088(9) 0.5339(9) 0.7019(7) 0.068(3) Uani 1 1 d . . . . .
H11A H 0.2731 0.4800 0.7051 0.102 Uiso 1 1 calc GR . . . .
H11B H 0.2970 0.5778 0.7419 0.102 Uiso 1 1 calc GR . . . .
H11C H 0.3752 0.5196 0.7157 0.102 Uiso 1 1 calc GR . . . .
C23 C -0.1023(9) 0.1568(9) 0.4456(11) 0.091(5) Uani 1 1 d . . . . .
H23A H -0.1371 0.1586 0.4889 0.136 Uiso 1 1 calc GR . . . .
H23B H -0.1136 0.1001 0.4157 0.136 Uiso 1 1 calc GR . . . .
H23C H -0.1227 0.2054 0.4057 0.136 Uiso 1 1 calc GR . . . .
C15 C 0.4383(9) 0.1528(9) 0.7045(8) 0.076(4) Uani 1 1 d . . . . .
H15A H 0.4629 0.1776 0.7615 0.091 Uiso 1 1 calc R . . . .
H15B H 0.4711 0.0968 0.6992 0.091 Uiso 1 1 calc R . . . .
C2 C 0.0178(12) 0.3592(12) 0.2711(9) 0.101(5) Uani 1 1 d . . . . .
H2A H 0.0218 0.3008 0.2448 0.121 Uiso 1 1 calc R . . . .
H2B H -0.0213 0.3522 0.3114 0.121 Uiso 1 1 calc R . . . .
C14 C 0.3334(9) 0.1393(9) 0.6849(8) 0.068(3) Uani 1 1 d . . . . .
H14A H 0.3086 0.1593 0.7323 0.081 Uiso 1 1 calc R . . . .
H14B H 0.3172 0.0761 0.6734 0.081 Uiso 1 1 calc R . . . .
C3 C 0.1191(11) 0.3896(9) 0.3207(7) 0.083(4) Uani 1 1 d . . . . .
H3A H 0.1609 0.3878 0.2824 0.100 Uiso 1 1 calc R . . . .
H3B H 0.1167 0.4516 0.3400 0.100 Uiso 1 1 calc R . . . .
C32 C 0.8300(11) 0.3327(11) 0.6661(13) 0.110(7) Uani 1 1 d . . . . .
H32A H 0.8316 0.3950 0.6496 0.165 Uiso 1 1 calc GR . . . .
H32B H 0.8597 0.2961 0.6310 0.165 Uiso 1 1 calc GR . . . .
H32C H 0.8635 0.3259 0.7252 0.165 Uiso 1 1 calc GR . . . .
C33 C 0.5582(11) 0.1215(10) 0.5422(10) 0.090(4) Uani 1 1 d . . . . .
H33A H 0.5764 0.0677 0.5757 0.135 Uiso 1 1 calc GR . . . .
H33B H 0.5840 0.1198 0.4930 0.135 Uiso 1 1 calc GR . . . .
H33C H 0.4903 0.1247 0.5239 0.135 Uiso 1 1 calc GR . . . .
C1 C -0.0266(14) 0.4224(13) 0.2060(11) 0.143(8) Uani 1 1 d . . . . .
H1A H 0.0139 0.4331 0.1684 0.215 Uiso 1 1 calc GR . . . .
H1B H -0.0376 0.4783 0.2322 0.215 Uiso 1 1 calc GR . . . .
H1C H -0.0860 0.3982 0.1737 0.215 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 Cl02 2.409(2) . ?
Ru01 Cl03 2.363(3) . ?
Ru01 O004 2.195(6) . ?
Ru01 C13 2.053(8) . ?
Ru01 C5 1.837(9) . ?
O004 H004 0.859(10) . ?
O004 C10 1.471(10) . ?
C13 N006 1.319(11) . ?
C13 N7 1.346(11) . ?
N006 C25 1.472(11) . ?
N006 C15 1.490(13) . ?
C16 C17 1.398(14) . ?
C16 N7 1.453(14) . ?
C16 C21 1.387(15) . ?
C30 C25 1.402(15) . ?
C30 C31 1.479(14) . ?
C30 C29 1.383(15) . ?
C17 C24 1.517(16) . ?
C17 C18 1.387(15) . ?
C25 C26 1.412(12) . ?
C6 C10 1.516(13) . ?
C6 C5 1.472(12) . ?
C6 C7 1.318(13) . ?
N7 C14 1.502(14) . ?
C10 H10 0.9800 . ?
C10 C9 1.550(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C21 C20 1.393(16) . ?
C21 C22 1.532(14) . ?
C19 C18 1.368(18) . ?
C19 C20 1.377(16) . ?
C19 C23 1.552(17) . ?
C5 C4 1.512(13) . ?
C29 H29 0.9300 . ?
C29 C28 1.403(16) . ?
C28 C27 1.355(19) . ?
C28 C32 1.517(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.474(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.531(15) . ?
C26 C27 1.422(16) . ?
C26 C33 1.493(17) . ?
C9 C12 1.556(17) . ?
C9 C8 1.573(17) . ?
C9 C11 1.528(15) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C27 H27 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.495(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.56(2) . ?
C2 C1 1.43(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl03 Ru01 Cl02 88.83(10) . . ?
O004 Ru01 Cl02 85.11(16) . . ?
O004 Ru01 Cl03 173.32(16) . . ?
C13 Ru01 Cl02 158.6(2) . . ?
C13 Ru01 Cl03 91.5(2) . . ?
C13 Ru01 O004 93.1(3) . . ?
C5 Ru01 Cl02 102.3(3) . . ?
C5 Ru01 Cl03 99.1(3) . . ?
C5 Ru01 O004 84.9(3) . . ?
C5 Ru01 C13 98.8(3) . . ?
Ru01 O004 H004 140(3) . . ?
C10 O004 Ru01 105.6(5) . . ?
C10 O004 H004 105.7(19) . . ?
N006 C13 Ru01 118.1(6) . . ?
N006 C13 N7 108.0(8) . . ?
N7 C13 Ru01 133.9(6) . . ?
C13 N006 C25 128.3(8) . . ?
C13 N006 C15 115.1(7) . . ?
C25 N006 C15 116.6(8) . . ?
C17 C16 N7 117.0(10) . . ?
C21 C16 C17 122.4(9) . . ?
C21 C16 N7 120.3(9) . . ?
C25 C30 C31 122.7(9) . . ?
C29 C30 C25 117.9(10) . . ?
C29 C30 C31 119.3(11) . . ?
C16 C17 C24 122.1(11) . . ?
C18 C17 C16 116.5(10) . . ?
C18 C17 C24 121.3(10) . . ?
C30 C25 N006 120.7(8) . . ?
C30 C25 C26 122.5(9) . . ?
C26 C25 N006 116.0(9) . . ?
C5 C6 C10 117.1(7) . . ?
C7 C6 C10 109.2(9) . . ?
C7 C6 C5 133.5(10) . . ?
C13 N7 C16 129.4(8) . . ?
C13 N7 C14 111.3(9) . . ?
C16 N7 C14 118.8(8) . . ?
O004 C10 C6 106.5(7) . . ?
O004 C10 H10 109.2 . . ?
O004 C10 C9 116.8(7) . . ?
C6 C10 H10 109.2 . . ?
C6 C10 C9 105.8(7) . . ?
C9 C10 H10 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C21 C20 118.2(10) . . ?
C16 C21 C22 121.1(10) . . ?
C20 C21 C22 120.6(11) . . ?
C18 C19 C20 119.6(12) . . ?
C18 C19 C23 120.2(11) . . ?
C20 C19 C23 120.2(12) . . ?
C6 C5 Ru01 113.8(6) . . ?
C6 C5 C4 116.8(8) . . ?
C4 C5 Ru01 129.1(7) . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.2(13) . . ?
C28 C29 H29 119.4 . . ?
C29 C28 C32 117.6(14) . . ?
C27 C28 C29 119.6(11) . . ?
C27 C28 C32 122.7(13) . . ?
C6 C7 H7 123.1 . . ?
C6 C7 C8 113.9(10) . . ?
C8 C7 H7 123.1 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C5 C4 C3 114.0(9) . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C25 C26 C27 115.9(10) . . ?
C25 C26 C33 123.6(10) . . ?
C27 C26 C33 120.4(10) . . ?
C10 C9 C12 111.5(9) . . ?
C10 C9 C8 101.3(8) . . ?
C12 C9 C8 113.3(10) . . ?
C11 C9 C10 112.1(9) . . ?
C11 C9 C12 108.5(11) . . ?
C11 C9 C8 110.1(10) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(11) . . ?
C19 C18 H18 118.7 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(11) . . ?
C19 C20 H20 119.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C8 C9 104.7(8) . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C28 C27 C26 122.5(10) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N006 C15 H15A 111.6 . . ?
N006 C15 H15B 111.6 . . ?
N006 C15 C14 101.1(9) . . ?
H15A C15 H15B 109.4 . . ?
C14 C15 H15A 111.6 . . ?
C14 C15 H15B 111.6 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.6(16) . . ?
N7 C14 H14A 110.9 . . ?
N7 C14 H14B 110.9 . . ?
C15 C14 N7 104.4(8) . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C4 C3 C2 111.3(12) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?


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

data_scan_0m_c2_c
_database_code_depnum_ccdc_archive 'CCDC 1584833'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H44 Cl2 N2 O Ru'
_chemical_formula_sum            'C36 H44 Cl2 N2 O Ru'
_chemical_formula_weight         692.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.317(4)
_cell_length_b                   17.570(2)
_cell_length_c                   17.431(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.100(4)
_cell_angle_gamma                90
_cell_volume                     7569.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39117
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         1.422
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5571
_reflns_number_total             6671
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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    ?
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+22.6192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1240
_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:
 C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C17(H17), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C36(H36)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.80038(2) 0.91692(2) 0.30375(2) 0.03083(11) Uani 1 1 d . . . . .
Cl1 Cl 0.82428(5) 0.98336(6) 0.43109(6) 0.0548(3) Uani 1 1 d . . . . .
Cl2 Cl 0.74064(5) 1.01261(6) 0.23354(6) 0.0530(3) Uani 1 1 d . . . . .
O1 O 0.86041(9) 0.84115(15) 0.37793(16) 0.0344(5) Uani 1 1 d . . . . .
H1 H 0.8673(15) 0.862(2) 0.417(2) 0.029(11) Uiso 1 1 d . . . . .
N1 N 0.77774(12) 0.84795(17) 0.12982(17) 0.0363(7) Uani 1 1 d . . . . .
N2 N 0.85182(11) 0.91114(16) 0.18288(17) 0.0334(6) Uani 1 1 d . . . . .
C1 C 0.80789(13) 0.88505(18) 0.19682(19) 0.0292(7) Uani 1 1 d . . . . .
C1AA C 0.72784(15) 0.7317(2) 0.1307(2) 0.0392(8) Uani 1 1 d . . . . .
C2 C 0.72716(14) 0.8090(2) 0.11221(19) 0.0342(8) Uani 1 1 d . . . . .
C4 C 0.67886(17) 0.6930(2) 0.1070(2) 0.0486(10) Uani 1 1 d . . . . .
H4 H 0.6786 0.6406 0.1206 0.058 Uiso 1 1 calc R . . . .
C5 C 0.63089(17) 0.7280(3) 0.0648(2) 0.0521(11) Uani 1 1 d . . . . .
C6 C 0.5771(2) 0.6857(4) 0.0390(3) 0.0790(17) Uani 1 1 d . . . . .
H6A H 0.5838 0.6307 0.0423 0.118 Uiso 1 1 calc GR . . . .
H6B H 0.5555 0.6996 -0.0172 0.118 Uiso 1 1 calc GR . . . .
H6C H 0.5573 0.6997 0.0755 0.118 Uiso 1 1 calc GR . . . .
C7 C 0.63180(16) 0.8044(3) 0.0448(3) 0.0547(11) Uani 1 1 d . . . . .
H7 H 0.5987 0.8287 0.0147 0.066 Uiso 1 1 calc R . . . .
C8 C 0.67977(16) 0.8469(2) 0.0675(2) 0.0449(9) Uani 1 1 d . . . . .
C9 C 0.6788(2) 0.9281(3) 0.0422(3) 0.0696(14) Uani 1 1 d . . . . .
H9A H 0.6962 0.9597 0.0905 0.104 Uiso 1 1 calc GR . . . .
H9B H 0.6412 0.9446 0.0158 0.104 Uiso 1 1 calc GR . . . .
H9C H 0.6984 0.9334 0.0037 0.104 Uiso 1 1 calc GR . . . .
C10 C 0.77921(17) 0.6883(2) 0.1695(3) 0.0525(10) Uani 1 1 d . . . . .
H10A H 0.7748 0.6534 0.2106 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.8087 0.7239 0.1956 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.7877 0.6590 0.1276 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.80163(17) 0.8472(3) 0.0643(2) 0.0508(10) Uani 1 1 d . . . . .
H11A H 0.7780 0.8737 0.0148 0.061 Uiso 1 1 calc R . . . .
H11B H 0.8080 0.7945 0.0497 0.061 Uiso 1 1 calc R . . . .
C12 C 0.85437(17) 0.8893(3) 0.1026(2) 0.0511(10) Uani 1 1 d . . . . .
H12A H 0.8858 0.8559 0.1085 0.061 Uiso 1 1 calc R . . . .
H12B H 0.8564 0.9347 0.0700 0.061 Uiso 1 1 calc R . . . .
C14 C 0.89646(13) 0.9489(2) 0.24220(19) 0.0330(7) Uani 1 1 d . . . . .
C15 C 0.89858(14) 1.0279(2) 0.2444(2) 0.0418(8) Uani 1 1 d . . . . .
C16 C 0.85462(18) 1.0766(2) 0.1861(3) 0.0609(12) Uani 1 1 d . . . . .
H16A H 0.8444 1.0554 0.1308 0.091 Uiso 1 1 calc GR . . . .
H16B H 0.8681 1.1286 0.1863 0.091 Uiso 1 1 calc GR . . . .
H16C H 0.8229 1.0772 0.2035 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.94310(16) 1.0618(2) 0.3017(3) 0.0526(10) Uani 1 1 d . . . . .
H17 H 0.9450 1.1158 0.3045 0.063 Uiso 1 1 calc R . . . .
C18 C 0.98462(15) 1.0201(3) 0.3545(3) 0.0555(11) Uani 1 1 d . . . . .
C19 C 0.98185(14) 0.9413(3) 0.3479(2) 0.0502(10) Uani 1 1 d . . . . .
H19 H 1.0106 0.9117 0.3834 0.060 Uiso 1 1 calc R . . . .
C20 C 0.93886(14) 0.9048(2) 0.2918(2) 0.0384(8) Uani 1 1 d . . . . .
C21 C 0.93959(17) 0.8190(2) 0.2829(3) 0.0538(11) Uani 1 1 d . . . . .
H21A H 0.9033 0.7986 0.2739 0.081 Uiso 1 1 calc GR . . . .
H21B H 0.9652 0.7968 0.3328 0.081 Uiso 1 1 calc GR . . . .
H21C H 0.9507 0.8060 0.2363 0.081 Uiso 1 1 calc GR . . . .
C22 C 1.0323(2) 1.0592(4) 0.4178(4) 0.0886(18) Uani 1 1 d . . . . .
H22A H 1.0321 1.1135 0.4046 0.133 Uiso 1 1 calc GR . . . .
H22B H 1.0661 1.0360 0.4177 0.133 Uiso 1 1 calc GR . . . .
H22C H 1.0293 1.0534 0.4720 0.133 Uiso 1 1 calc GR . . . .
C23 C 0.75358(12) 0.84386(19) 0.31734(18) 0.0293(7) Uani 1 1 d . . . . .
C24 C 0.69589(14) 0.8590(2) 0.3048(2) 0.0354(8) Uani 1 1 d . . . . .
C25 C 0.65539(14) 0.8114(3) 0.2555(2) 0.0460(9) Uani 1 1 d . . . . .
H25 H 0.6647 0.7692 0.2290 0.055 Uiso 1 1 calc R . . . .
C26 C 0.60150(17) 0.8255(3) 0.2448(3) 0.0652(13) Uani 1 1 d . . . . .
H26 H 0.5739 0.7940 0.2096 0.078 Uiso 1 1 calc R . . . .
C27 C 0.58790(18) 0.8860(4) 0.2861(3) 0.0784(16) Uani 1 1 d . . . . .
H27 H 0.5511 0.8954 0.2796 0.094 Uiso 1 1 calc R . . . .
C28 C 0.62786(19) 0.9315(3) 0.3358(3) 0.0670(13) Uani 1 1 d . . . . .
H28 H 0.6186 0.9719 0.3648 0.080 Uiso 1 1 calc R . . . .
C29 C 0.68158(17) 0.9195(2) 0.3446(3) 0.0480(10) Uani 1 1 d . . . . .
H29 H 0.7087 0.9528 0.3778 0.058 Uiso 1 1 calc R . . . .
C30 C 0.77821(12) 0.77392(19) 0.35942(18) 0.0293(7) Uani 1 1 d . . . . .
C31 C 0.83825(13) 0.76588(19) 0.37829(19) 0.0308(7) Uani 1 1 d . . . . .
H31 H 0.8434 0.7369 0.3321 0.037 Uiso 1 1 calc R . . . .
C32 C 0.86741(14) 0.7217(2) 0.4565(2) 0.0374(8) Uani 1 1 d . . . . .
C33 C 0.92588(16) 0.7075(3) 0.4639(3) 0.0609(12) Uani 1 1 d . . . . .
H33A H 0.9443 0.7563 0.4657 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.9269 0.6781 0.4167 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.9442 0.6790 0.5141 0.091 Uiso 1 1 calc GR . . . .
C34 C 0.83777(15) 0.6451(2) 0.4460(2) 0.0451(9) Uani 1 1 d . . . . .
H34A H 0.8402 0.6192 0.3970 0.054 Uiso 1 1 calc R . . . .
H34B H 0.8561 0.6125 0.4939 0.054 Uiso 1 1 calc R . . . .
C35 C 0.77811(15) 0.6534(2) 0.4372(2) 0.0433(9) Uani 1 1 d . . . . .
H35A H 0.7584 0.6068 0.4116 0.052 Uiso 1 1 calc R . . . .
H35B H 0.7753 0.6582 0.4922 0.052 Uiso 1 1 calc R . . . .
C36 C 0.75166(13) 0.7207(2) 0.3870(2) 0.0352(7) Uani 1 1 d . . . . .
H36 H 0.7137 0.7265 0.3736 0.042 Uiso 1 1 calc R . . . .
C37 C 0.86474(16) 0.7641(2) 0.5315(2) 0.0456(9) Uani 1 1 d . . . . .
H37A H 0.8780 0.7309 0.5795 0.068 Uiso 1 1 calc GR . . . .
H37B H 0.8272 0.7787 0.5227 0.068 Uiso 1 1 calc GR . . . .
H37C H 0.8873 0.8099 0.5405 0.068 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3928(10) . ?
Ru1 Cl2 2.3396(10) . ?
Ru1 O1 2.130(2) . ?
Ru1 C1 2.020(3) . ?
Ru1 C23 1.850(3) . ?
O1 H1 0.74(4) . ?
O1 C31 1.446(4) . ?
N1 C1 1.335(4) . ?
N1 C2 1.433(4) . ?
N1 C11 1.480(4) . ?
N2 C1 1.341(4) . ?
N2 C12 1.475(4) . ?
N2 C14 1.434(4) . ?
C1AA C2 1.395(5) . ?
C1AA C4 1.389(5) . ?
C1AA C10 1.496(6) . ?
C2 C8 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 C6 1.524(5) . ?
C5 C7 1.389(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.402(6) . ?
C8 C9 1.490(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.388(5) . ?
C14 C20 1.390(5) . ?
C15 C16 1.515(5) . ?
C15 C17 1.386(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.374(6) . ?
C18 C19 1.390(7) . ?
C18 C22 1.521(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 C21 1.516(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.481(4) . ?
C23 C30 1.463(5) . ?
C24 C25 1.394(5) . ?
C24 C29 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.506(4) . ?
C30 C36 1.350(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.527(5) . ?
C32 C33 1.520(5) . ?
C32 C34 1.535(5) . ?
C32 C37 1.527(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.493(5) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 92.86(4) . . ?
O1 Ru1 Cl1 80.68(8) . . ?
O1 Ru1 Cl2 172.60(8) . . ?
C1 Ru1 Cl1 155.96(10) . . ?
C1 Ru1 Cl2 88.72(9) . . ?
C1 Ru1 O1 95.71(12) . . ?
C23 Ru1 Cl1 101.19(10) . . ?
C23 Ru1 Cl2 102.03(10) . . ?
C23 Ru1 O1 82.89(12) . . ?
C23 Ru1 C1 101.91(13) . . ?
Ru1 O1 H1 98(3) . . ?
C31 O1 Ru1 110.99(18) . . ?
C31 O1 H1 115(3) . . ?
C1 N1 C2 130.5(3) . . ?
C1 N1 C11 113.4(3) . . ?
C2 N1 C11 116.1(3) . . ?
C1 N2 C12 114.0(3) . . ?
C1 N2 C14 124.8(3) . . ?
C14 N2 C12 120.8(3) . . ?
N1 C1 Ru1 136.5(2) . . ?
N1 C1 N2 107.4(3) . . ?
N2 C1 Ru1 115.9(2) . . ?
C2 C1AA C10 122.6(3) . . ?
C4 C1AA C2 118.1(4) . . ?
C4 C1AA C10 119.1(4) . . ?
C1AA C2 N1 118.6(3) . . ?
C8 C2 N1 118.6(3) . . ?
C8 C2 C1AA 122.2(3) . . ?
C1AA C4 H4 119.0 . . ?
C5 C4 C1AA 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 C7 118.5(4) . . ?
C7 C5 C6 119.4(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.8 . . ?
C5 C7 C8 122.4(4) . . ?
C8 C7 H7 118.8 . . ?
C2 C8 C7 116.7(4) . . ?
C2 C8 C9 123.0(4) . . ?
C7 C8 C9 120.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1AA C10 H10A 109.5 . . ?
C1AA C10 H10B 109.5 . . ?
C1AA C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 111.2 . . ?
N1 C11 H11B 111.2 . . ?
N1 C11 C12 103.0(3) . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
N2 C12 C11 102.2(3) . . ?
N2 C12 H12A 111.3 . . ?
N2 C12 H12B 111.3 . . ?
C11 C12 H12A 111.3 . . ?
C11 C12 H12B 111.3 . . ?
H12A C12 H12B 109.2 . . ?
C15 C14 N2 119.9(3) . . ?
C15 C14 C20 121.6(3) . . ?
C20 C14 N2 118.3(3) . . ?
C14 C15 C16 122.1(3) . . ?
C17 C15 C14 117.8(4) . . ?
C17 C15 C16 120.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 118.9 . . ?
C18 C17 C15 122.3(4) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 C22 120.9(5) . . ?
C19 C18 C22 121.1(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
C14 C20 C21 121.8(3) . . ?
C19 C20 C14 118.1(4) . . ?
C19 C20 C21 120.0(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Ru1 123.4(2) . . ?
C30 C23 Ru1 116.6(2) . . ?
C30 C23 C24 118.6(3) . . ?
C25 C24 C23 120.8(3) . . ?
C29 C24 C23 120.2(3) . . ?
C29 C24 C25 119.0(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C23 C30 C31 116.0(3) . . ?
C36 C30 C23 124.4(3) . . ?
C36 C30 C31 119.3(3) . . ?
O1 C31 C30 107.9(3) . . ?
O1 C31 H31 107.1 . . ?
O1 C31 C32 112.9(3) . . ?
C30 C31 H31 107.1 . . ?
C30 C31 C32 114.2(3) . . ?
C32 C31 H31 107.1 . . ?
C31 C32 C34 105.1(3) . . ?
C31 C32 C37 111.1(3) . . ?
C33 C32 C31 110.0(3) . . ?
C33 C32 C34 109.0(3) . . ?
C33 C32 C37 110.5(3) . . ?
C37 C32 C34 111.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.0 . . ?
C32 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C32 112.9(3) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 113.0(3) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C30 C36 C35 124.2(3) . . ?
C30 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.627 762.2 281.7 '1 methylene dichloride'
2 0.500 0.000 -0.317 762.2 281.7 '1 methylene dichloride'


_olex2_submission_special_instructions 'No special instructions were received'
