# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dc-syn
_database_code_depnum_ccdc_archive 'CCDC 1564122'
_audit_update_record             
;
2017-07-24 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Cl2 N2 O Ru'
_chemical_formula_sum            'C37 H46 Cl2 N2 O Ru'
_chemical_formula_weight         706.73

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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.64670(10)
_cell_length_b                   22.5668(5)
_cell_length_c                   15.5514(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6590(13)
_cell_angle_gamma                90
_cell_volume                     3728.79(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    34036
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34036
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.318
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10835
_reflns_number_gt                7684
_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.
 
 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.
;

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²] 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         10835
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_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 0.79214(2) 0.37269(2) 0.06633(2) 0.03196(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63726(4) 0.39038(3) 0.16235(3) 0.05115(14) Uani 1 1 d . . . . .
Cl2 Cl 0.88754(5) 0.32525(3) -0.04796(3) 0.04961(13) Uani 1 1 d . . . . .
C1 C 0.89054(14) 0.32674(8) 0.15526(11) 0.0316(4) Uani 1 1 d . . . . .
N1 N 0.88527(12) 0.26683(7) 0.15301(10) 0.0357(3) Uani 1 1 d . . . . .
C2 C 0.95684(15) 0.23845(9) 0.22531(12) 0.0365(4) Uani 1 1 d . . . . .
H2 H 0.8979 0.2171 0.2600 0.044 Uiso 1 1 calc R U . . .
C3 C 1.00938(16) 0.29289(9) 0.27807(11) 0.0363(4) Uani 1 1 d . . . . .
H3 H 0.9684 0.2942 0.3327 0.044 Uiso 1 1 calc R U . . .
N2 N 0.96397(13) 0.34373(7) 0.22499(9) 0.0341(3) Uani 1 1 d . . . . .
C4 C 0.87837(16) 0.44277(9) 0.07058(11) 0.0354(4) Uani 1 1 d . . . . .
H4 H 0.9575 0.4451 0.0994 0.043 Uiso 1 1 calc R U . . .
C5 C 0.82243(16) 0.49459(9) 0.02869(12) 0.0369(4) Uani 1 1 d . . . . .
C6 C 0.87107(18) 0.55174(10) 0.03933(13) 0.0462(5) Uani 1 1 d . . . . .
H6 H 0.9457 0.5577 0.0727 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8094(2) 0.59945(11) 0.00081(16) 0.0567(6) Uani 1 1 d . . . . .
H7 H 0.8419 0.6375 0.0085 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6990(2) 0.59064(11) -0.04929(16) 0.0591(6) Uani 1 1 d . . . . .
H8 H 0.6576 0.6231 -0.0746 0.071 Uiso 1 1 calc R U . . .
C9 C 0.64866(19) 0.53452(10) -0.06257(14) 0.0508(5) Uani 1 1 d . . . . .
H9 H 0.5747 0.5291 -0.0968 0.061 Uiso 1 1 calc R U . . .
C10 C 0.71069(16) 0.48699(9) -0.02391(12) 0.0392(4) Uani 1 1 d . . . . .
O1 O 0.67296(12) 0.42863(6) -0.03096(8) 0.0429(3) Uani 1 1 d . . . . .
C11 C 0.5762(2) 0.41191(11) -0.09745(14) 0.0555(6) Uani 1 1 d . . . . .
H11 H 0.5030 0.4378 -0.0934 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5395(2) 0.34963(13) -0.07827(19) 0.0744(8) Uani 1 1 d . . . . .
H12A H 0.6071 0.3234 -0.0903 0.112 Uiso 1 1 calc R U . . .
H12B H 0.4656 0.3391 -0.1136 0.112 Uiso 1 1 calc R U . . .
H12C H 0.5222 0.3464 -0.0186 0.112 Uiso 1 1 calc R U . . .
C13 C 0.6274(3) 0.41918(16) -0.18464(17) 0.0939(10) Uani 1 1 d . . . . .
H13A H 0.6491 0.4600 -0.1931 0.141 Uiso 1 1 calc R U . . .
H13B H 0.5648 0.4073 -0.2284 0.141 Uiso 1 1 calc R U . . .
H13C H 0.7010 0.3950 -0.1881 0.141 Uiso 1 1 calc R U . . .
C14 C 0.77394(15) 0.23762(9) 0.11033(12) 0.0385(4) Uani 1 1 d . . . . .
H14 H 0.7389 0.2655 0.0668 0.046 Uiso 1 1 calc R U . . .
C15 C 0.67154(17) 0.22729(10) 0.17288(14) 0.0488(5) Uani 1 1 d . . . . .
H15A H 0.6537 0.2641 0.2020 0.059 Uiso 1 1 calc R U . . .
H15B H 0.7003 0.1985 0.2161 0.059 Uiso 1 1 calc R U . . .
C16 C 0.55164(19) 0.20459(12) 0.12381(16) 0.0605(6) Uani 1 1 d . . . . .
H16A H 0.4884 0.1963 0.1644 0.073 Uiso 1 1 calc R U . . .
H16B H 0.5188 0.2351 0.0845 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5770(2) 0.14941(12) 0.07384(18) 0.0675(7) Uani 1 1 d . . . . .
H17A H 0.5011 0.1379 0.0402 0.081 Uiso 1 1 calc R U . . .
H17B H 0.5996 0.1175 0.1136 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6831(2) 0.15882(13) 0.01374(17) 0.0708(7) Uani 1 1 d . . . . .
H18A H 0.7007 0.1217 -0.0146 0.085 Uiso 1 1 calc R U . . .
H18B H 0.6564 0.1874 -0.0304 0.085 Uiso 1 1 calc R U . . .
C19 C 0.80296(18) 0.18116(11) 0.06270(15) 0.0552(6) Uani 1 1 d . . . . .
H19A H 0.8345 0.1513 0.1034 0.066 Uiso 1 1 calc R U . . .
H19B H 0.8672 0.1888 0.0226 0.066 Uiso 1 1 calc R U . . .
C20 C 0.96134(17) 0.40377(9) 0.26186(12) 0.0387(4) Uani 1 1 d . . . . .
H20 H 0.9012 0.4265 0.2248 0.046 Uiso 1 1 calc R U . . .
C21 C 1.08629(18) 0.43711(10) 0.26240(15) 0.0497(5) Uani 1 1 d . . . . .
H21A H 1.1173 0.4368 0.2051 0.060 Uiso 1 1 calc R U . . .
H21B H 1.1482 0.4178 0.3014 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0673(2) 0.50084(11) 0.29134(17) 0.0644(7) Uani 1 1 d . . . . .
H22A H 1.1475 0.5213 0.2945 0.077 Uiso 1 1 calc R U . . .
H22B H 1.0116 0.5210 0.2491 0.077 Uiso 1 1 calc R U . . .
C23 C 1.0113(3) 0.50342(13) 0.37886(18) 0.0755(8) Uani 1 1 d . . . . .
H23A H 0.9943 0.5444 0.3931 0.091 Uiso 1 1 calc R U . . .
H23B H 1.0719 0.4880 0.4224 0.091 Uiso 1 1 calc R U . . .
C24 C 0.8911(2) 0.46807(13) 0.37983(17) 0.0717(7) Uani 1 1 d . . . . .
H24A H 0.8270 0.4864 0.3415 0.086 Uiso 1 1 calc R U . . .
H24B H 0.8614 0.4684 0.4375 0.086 Uiso 1 1 calc R U . . .
C25 C 0.9106(2) 0.40381(11) 0.35157(14) 0.0557(6) Uani 1 1 d . . . . .
H25A H 0.9698 0.3842 0.3921 0.067 Uiso 1 1 calc R U . . .
H25B H 0.8314 0.3825 0.3504 0.067 Uiso 1 1 calc R U . . .
C26 C 1.05679(16) 0.19523(9) 0.19887(12) 0.0387(4) Uani 1 1 d . . . . .
C27 C 1.10090(19) 0.15304(10) 0.25856(14) 0.0483(5) Uani 1 1 d . . . . .
H27 H 1.0649 0.1502 0.3113 0.058 Uiso 1 1 calc R U . . .
C28 C 1.1979(2) 0.11529(11) 0.24001(19) 0.0626(7) Uani 1 1 d . . . . .
H28 H 1.2283 0.0879 0.2809 0.075 Uiso 1 1 calc R U . . .
C29 C 1.2495(2) 0.11823(11) 0.1611(2) 0.0649(7) Uani 1 1 d . . . . .
H29 H 1.3141 0.0926 0.1483 0.078 Uiso 1 1 calc R U . . .
C30 C 1.2054(2) 0.15906(12) 0.10154(17) 0.0638(7) Uani 1 1 d . . . . .
H30 H 1.2394 0.1607 0.0480 0.077 Uiso 1 1 calc R U . . .
C31 C 1.11063(18) 0.19800(10) 0.12038(14) 0.0506(5) Uani 1 1 d . . . . .
H31 H 1.0829 0.2263 0.0800 0.061 Uiso 1 1 calc R U . . .
C32 C 1.15049(17) 0.29342(9) 0.29790(13) 0.0407(4) Uani 1 1 d . . . . .
C33 C 1.1979(2) 0.27562(11) 0.37842(15) 0.0574(6) Uani 1 1 d . . . . .
H33 H 1.1438 0.2642 0.4200 0.069 Uiso 1 1 calc R U . . .
C34 C 1.3284(3) 0.27494(14) 0.3970(2) 0.0822(9) Uani 1 1 d . . . . .
H34 H 1.3610 0.2634 0.4513 0.099 Uiso 1 1 calc R U . . .
C35 C 1.4083(2) 0.29116(14) 0.3355(2) 0.0826(9) Uani 1 1 d . . . . .
H35 H 1.4949 0.2904 0.3482 0.099 Uiso 1 1 calc R U . . .
C36 C 1.3617(2) 0.30847(12) 0.25549(19) 0.0686(7) Uani 1 1 d . . . . .
H36 H 1.4160 0.3196 0.2138 0.082 Uiso 1 1 calc R U . . .
C37 C 1.23282(18) 0.30922(10) 0.23714(15) 0.0521(5) Uani 1 1 d . . . . .
H37 H 1.2011 0.3206 0.1825 0.062 Uiso 1 1 calc R U . . .


_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 C4 1.8278(19) . ?
Ru1 C1 1.9749(17) . ?
Ru1 O1 2.2909(12) . ?
Ru1 Cl1 2.3286(5) . ?
Ru1 Cl2 2.3596(5) . ?
C1 N2 1.351(2) . ?
C1 N1 1.353(2) . ?
N1 C2 1.465(2) . ?
N1 C14 1.476(2) . ?
C2 C26 1.519(3) . ?
C2 C3 1.561(3) . ?
C2 H2 0.9800 . ?
C3 N2 1.477(2) . ?
C3 C32 1.514(2) . ?
C3 H3 0.9800 . ?
N2 C20 1.472(3) . ?
C4 C5 1.448(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C5 C10 1.411(3) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 O1 1.379(2) . ?
O1 C11 1.462(2) . ?
C11 C12 1.494(4) . ?
C11 C13 1.502(4) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.516(3) . ?
C14 C15 1.525(3) . ?
C14 H14 0.9800 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.526(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.529(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.528(3) . ?
C20 C25 1.528(3) . ?
C20 H20 0.9800 . ?
C21 C22 1.524(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.521(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.510(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.533(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.383(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.376(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.401(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?

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
C4 Ru1 C1 100.74(7) . . ?
C4 Ru1 O1 78.62(6) . . ?
C1 Ru1 O1 176.90(6) . . ?
C4 Ru1 Cl1 101.72(6) . . ?
C1 Ru1 Cl1 90.39(5) . . ?
O1 Ru1 Cl1 86.79(4) . . ?
C4 Ru1 Cl2 100.40(6) . . ?
C1 Ru1 Cl2 93.13(5) . . ?
O1 Ru1 Cl2 89.97(4) . . ?
Cl1 Ru1 Cl2 156.53(2) . . ?
N2 C1 N1 108.97(15) . . ?
N2 C1 Ru1 131.82(14) . . ?
N1 C1 Ru1 119.15(12) . . ?
C1 N1 C2 113.47(14) . . ?
C1 N1 C14 119.24(14) . . ?
C2 N1 C14 120.88(15) . . ?
N1 C2 C26 114.33(15) . . ?
N1 C2 C3 102.16(14) . . ?
C26 C2 C3 114.44(14) . . ?
N1 C2 H2 108.5 . . ?
C26 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
N2 C3 C32 113.14(15) . . ?
N2 C3 C2 102.95(13) . . ?
C32 C3 C2 115.52(15) . . ?
N2 C3 H3 108.3 . . ?
C32 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C1 N2 C20 123.32(14) . . ?
C1 N2 C3 112.34(15) . . ?
C20 N2 C3 120.73(14) . . ?
C5 C4 Ru1 119.43(13) . . ?
C5 C4 H4 120.3 . . ?
Ru1 C4 H4 120.3 . . ?
C6 C5 C10 118.30(18) . . ?
C6 C5 C4 123.64(17) . . ?
C10 C5 C4 118.04(17) . . ?
C7 C6 C5 120.48(19) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 O1 125.44(17) . . ?
C9 C10 C5 121.43(19) . . ?
O1 C10 C5 113.13(16) . . ?
C10 O1 C11 119.42(15) . . ?
C10 O1 Ru1 109.11(10) . . ?
C11 O1 Ru1 131.35(12) . . ?
O1 C11 C12 106.44(17) . . ?
O1 C11 C13 109.3(2) . . ?
C12 C11 C13 113.4(2) . . ?
O1 C11 H11 109.2 . . ?
C12 C11 H11 109.2 . . ?
C13 C11 H11 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C19 114.35(15) . . ?
N1 C14 C15 111.58(15) . . ?
C19 C14 C15 111.08(17) . . ?
N1 C14 H14 106.4 . . ?
C19 C14 H14 106.4 . . ?
C15 C14 H14 106.4 . . ?
C14 C15 C16 109.88(17) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 111.32(19) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.5(2) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.6(2) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C14 C19 C18 109.31(18) . . ?
C14 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C14 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N2 C20 C21 114.65(15) . . ?
N2 C20 C25 111.89(17) . . ?
C21 C20 C25 110.68(17) . . ?
N2 C20 H20 106.3 . . ?
C21 C20 H20 106.3 . . ?
C25 C20 H20 106.3 . . ?
C20 C21 C22 109.51(17) . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 111.6(2) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.68(19) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.5(2) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C20 C25 C24 108.9(2) . . ?
C20 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C20 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C31 C26 C27 118.61(19) . . ?
C31 C26 C2 123.15(18) . . ?
C27 C26 C2 118.13(17) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 120.5(2) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C37 C32 C33 119.09(19) . . ?
C37 C32 C3 121.96(17) . . ?
C33 C32 C3 118.92(19) . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C32 C37 C36 121.5(2) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.769 0.153 7 1 ' '
2 0.250 0.731 0.653 7 1 ' '
3 0.500 0.000 0.000 196 44 ' '
4 0.500 0.500 0.500 196 44 ' '
5 0.750 0.269 0.347 7 1 ' '
6 0.750 0.231 0.847 6 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_refine_diff_density_max         0.338
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.091

_shelxl_version_number           2014/6



