# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1524196'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-03-16 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         'C14 H18 Cl N O3 Si'
_chemical_formula_sum            'C14 H18 Cl N O3 Si'
_chemical_formula_weight         311.83

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   11.5758(6)
_cell_length_b                   14.1553(7)
_cell_length_c                   18.2251(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2986.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4618
_cell_measurement_theta_min      3.7850
_cell_measurement_theta_max      25.5830

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.342
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0169
_diffrn_reflns_number            20303
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.171
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2629
_reflns_number_gt                2031
_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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0316P)²+1.1365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2629
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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
C2' C 0.8035(5) 0.8701(3) 0.6559(3) 0.0542(14) Uani 0.695(9) 1 d . . P . .
H2'A H 0.8718 0.8982 0.6762 0.065 Uiso 0.695(9) 1 d R U P . .
H2'B H 0.7588 0.9184 0.6322 0.065 Uiso 0.695(9) 1 d R U P . .
C4' C 0.9348(4) 0.7396(4) 0.6244(4) 0.0607(15) Uani 0.695(9) 1 d . . P . .
H4'A H 1.0041 0.7664 0.6042 0.073 Uiso 0.695(9) 1 d R U P . .
H4'B H 0.9415 0.7382 0.6769 0.073 Uiso 0.695(9) 1 d R U P . .
C6' C 0.8380(5) 0.8297(5) 0.5268(3) 0.0611(16) Uani 0.695(9) 1 d . . P . .
H6'A H 0.8704 0.8921 0.5246 0.073 Uiso 0.695(9) 1 d R U P . .
H6'B H 0.8843 0.7881 0.4974 0.073 Uiso 0.695(9) 1 d R U P . .
C2 C 0.8513(10) 0.8225(10) 0.6792(6) 0.060(4) Uani 0.305(9) 1 d . . P . .
H2A H 0.9020 0.7790 0.7036 0.072 Uiso 0.305(9) 1 d R U P . .
H2B H 0.8846 0.8846 0.6815 0.072 Uiso 0.305(9) 1 d R U P . .
C4 C 0.9310(10) 0.7375(9) 0.5727(11) 0.072(4) Uani 0.305(9) 1 d . . P . .
H4A H 0.9314 0.7415 0.5201 0.086 Uiso 0.305(9) 1 d R U P . .
H4B H 1.0036 0.7606 0.5908 0.086 Uiso 0.305(9) 1 d R U P . .
C6 C 0.7976(14) 0.8690(10) 0.5525(9) 0.068(4) Uani 0.305(9) 1 d . . P . .
H6A H 0.7648 0.9219 0.5780 0.082 Uiso 0.305(9) 1 d R U P . .
H6B H 0.8644 0.8905 0.5260 0.082 Uiso 0.305(9) 1 d R U P . .
C1 C 0.7332(2) 0.82241(18) 0.71502(14) 0.0534(7) Uani 1 1 d . . . . .
H1A H 0.6957 0.8820 0.7068 0.064 Uiso 0.305(9) 1 d R U P . .
H1B H 0.7408 0.8134 0.7670 0.064 Uiso 0.305(9) 1 d R U P . .
H1C H 0.6838 0.8678 0.7383 0.064 Uiso 0.695(9) 1 d R U P . .
H1D H 0.7841 0.7967 0.7515 0.064 Uiso 0.695(9) 1 d R U P . .
C3 C 0.9140(2) 0.6398(2) 0.59530(18) 0.0663(8) Uani 1 1 d . . . . .
H3A H 0.9507 0.6302 0.6420 0.080 Uiso 0.305(9) 1 d R U P . .
H3B H 0.9498 0.5980 0.5605 0.080 Uiso 0.305(9) 1 d R U P . .
H3C H 0.9594 0.5949 0.6223 0.080 Uiso 0.695(9) 1 d R U P . .
H3D H 0.9368 0.6370 0.5447 0.080 Uiso 0.695(9) 1 d R U P . .
C5 C 0.7161(2) 0.8291(2) 0.49923(15) 0.0635(8) Uani 1 1 d . . . . .
H5A H 0.7552 0.8100 0.4552 0.076 Uiso 0.305(9) 1 d R U P . .
H5B H 0.6616 0.8774 0.4862 0.076 Uiso 0.305(9) 1 d R U P . .
H5C H 0.7145 0.8271 0.4466 0.076 Uiso 0.695(9) 1 d R U P . .
H5D H 0.6788 0.8863 0.5148 0.076 Uiso 0.695(9) 1 d R U P . .
C7 C 0.56831(19) 0.61352(15) 0.60642(12) 0.0368(5) Uani 1 1 d . . . . .
H7 H 0.5693 0.5663 0.5709 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4787(2) 0.61332(15) 0.65171(12) 0.0380(6) Uani 1 1 d . . . . .
H8 H 0.4820 0.6566 0.6901 0.046 Uiso 1 1 calc R U . . .
C9 C 0.37491(19) 0.55372(15) 0.64925(11) 0.0336(5) Uani 1 1 d . . . . .
C10 C 0.2811(2) 0.57435(16) 0.69411(12) 0.0411(6) Uani 1 1 d . . . . .
H10 H 0.2874 0.6233 0.7279 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1792(2) 0.52468(16) 0.69005(13) 0.0447(6) Uani 1 1 d . . . . .
H11 H 0.1173 0.5402 0.7203 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1701(2) 0.45199(17) 0.64071(13) 0.0439(6) Uani 1 1 d . . . . .
C13 C 0.2615(2) 0.42794(16) 0.59641(12) 0.0451(6) Uani 1 1 d . . . . .
H13 H 0.2549 0.3781 0.5634 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3626(2) 0.47810(15) 0.60124(12) 0.0394(5) Uani 1 1 d . . . . .
H14 H 0.4245 0.4611 0.5716 0.047 Uiso 1 1 calc R U . . .
N1 N 0.83491(16) 0.79515(13) 0.60276(10) 0.0424(5) Uani 1 1 d . . . . .
O1 O 0.66521(13) 0.74926(11) 0.68480(8) 0.0454(4) Uani 1 1 d . . . . .
O2 O 0.79595(14) 0.61690(11) 0.60148(9) 0.0530(5) Uani 1 1 d . . . . .
O3 O 0.65572(13) 0.75063(11) 0.52788(8) 0.0473(4) Uani 1 1 d . . . . .
Si1 Si 0.69272(5) 0.69742(4) 0.60557(3) 0.03369(18) Uani 1 1 d . . . . .
Cl1 Cl 0.04371(6) 0.38601(5) 0.63659(5) 0.0755(3) 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
C2' N1 1.482(5) . ?
C2' C1 1.509(5) . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9602 . ?
C4' N1 1.452(5) . ?
C4' C3 1.529(6) . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C6' N1 1.469(6) . ?
C6' C5 1.497(6) . ?
C6' H6'A 0.9601 . ?
C6' H6'B 0.9600 . ?
C2 N1 1.459(10) . ?
C2 C1 1.515(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C4 C3 1.457(13) . ?
C4 N1 1.485(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C6 N1 1.456(13) . ?
C6 C5 1.466(14) . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9600 . ?
C1 O1 1.412(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9601 . ?
C1 H1D 0.9599 . ?
C3 O2 1.409(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9601 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9601 . ?
C5 O3 1.413(3) . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9601 . ?
C5 H5C 0.9599 . ?
C5 H5D 0.9599 . ?
C7 C8 1.325(3) . ?
C7 Si1 1.867(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.469(3) . ?
C8 H8 0.9300 . ?
C9 C14 1.390(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(3) . ?
C12 Cl1 1.738(2) . ?
C13 C14 1.371(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N1 Si1 2.1507(19) . ?
O1 Si1 1.6507(16) . ?
O2 Si1 1.6531(16) . ?
O3 Si1 1.6601(15) . ?

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 C2' C1 106.2(3) . . ?
N1 C2' H2'A 110.3 . . ?
C1 C2' H2'A 110.8 . . ?
N1 C2' H2'B 110.4 . . ?
C1 C2' H2'B 110.4 . . ?
H2'A C2' H2'B 108.7 . . ?
N1 C4' C3 106.3(3) . . ?
N1 C4' H4'A 110.4 . . ?
C3 C4' H4'A 111.4 . . ?
N1 C4' H4'B 110.3 . . ?
C3 C4' H4'B 109.8 . . ?
H4'A C4' H4'B 108.8 . . ?
N1 C6' C5 106.9(4) . . ?
N1 C6' H6'A 110.7 . . ?
C5 C6' H6'A 111.1 . . ?
N1 C6' H6'B 109.6 . . ?
C5 C6' H6'B 109.6 . . ?
H6'A C6' H6'B 108.8 . . ?
N1 C2 C1 107.1(7) . . ?
N1 C2 H2A 110.6 . . ?
C1 C2 H2A 110.6 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.8 . . ?
C3 C4 N1 108.5(8) . . ?
C3 C4 H4A 109.8 . . ?
N1 C4 H4A 109.9 . . ?
C3 C4 H4B 110.2 . . ?
N1 C4 H4B 109.9 . . ?
H4A C4 H4B 108.6 . . ?
N1 C6 C5 109.3(8) . . ?
N1 C6 H6A 111.9 . . ?
C5 C6 H6A 111.5 . . ?
N1 C6 H6B 107.8 . . ?
C5 C6 H6B 107.9 . . ?
H6A C6 H6B 108.4 . . ?
O1 C1 C2' 110.5(2) . . ?
O1 C1 C2 109.6(4) . . ?
O1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.2 . . ?
O1 C1 H1C 109.3 . . ?
C2' C1 H1C 109.8 . . ?
O1 C1 H1D 109.6 . . ?
C2' C1 H1D 109.5 . . ?
H1A C1 H1D 135.9 . . ?
O2 C3 C4 111.8(5) . . ?
O2 C3 C4' 109.7(3) . . ?
O2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
O2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 107.9 . . ?
O2 C3 H3C 109.8 . . ?
C4' C3 H3C 110.4 . . ?
O2 C3 H3D 109.5 . . ?
C4' C3 H3D 109.1 . . ?
H3C C3 H3D 108.4 . . ?
O3 C5 C6 112.2(5) . . ?
O3 C5 C6' 110.3(3) . . ?
O3 C5 H5A 108.7 . . ?
C6 C5 H5A 111.0 . . ?
O3 C5 H5B 109.0 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.7 . . ?
O3 C5 H5C 109.7 . . ?
C6' C5 H5C 110.7 . . ?
O3 C5 H5D 109.3 . . ?
C6' C5 H5D 108.7 . . ?
H5C C5 H5D 108.2 . . ?
C8 C7 Si1 127.59(17) . . ?
C8 C7 H7 116.2 . . ?
Si1 C7 H7 116.2 . . ?
C7 C8 C9 128.5(2) . . ?
C7 C8 H8 115.8 . . ?
C9 C8 H8 115.8 . . ?
C14 C9 C10 116.8(2) . . ?
C14 C9 C8 123.1(2) . . ?
C10 C9 C8 120.03(19) . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 120.9(2) . . ?
C11 C12 Cl1 119.76(19) . . ?
C13 C12 Cl1 119.34(19) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C6 N1 C2 116.7(7) . . ?
C4' N1 C6' 114.6(3) . . ?
C4' N1 C2' 113.9(3) . . ?
C6' N1 C2' 112.6(3) . . ?
C6 N1 C4 112.6(8) . . ?
C2 N1 C4 113.7(7) . . ?
C4' N1 Si1 104.8(2) . . ?
C6 N1 Si1 104.5(6) . . ?
C2 N1 Si1 104.3(4) . . ?
C6' N1 Si1 104.8(3) . . ?
C2' N1 Si1 104.9(2) . . ?
C4 N1 Si1 103.2(5) . . ?
C1 O1 Si1 124.02(15) . . ?
C3 O2 Si1 123.12(16) . . ?
C5 O3 Si1 122.98(15) . . ?
O1 Si1 O2 119.04(9) . . ?
O1 Si1 O3 119.65(9) . . ?
O2 Si1 O3 117.44(9) . . ?
O1 Si1 C7 97.28(9) . . ?
O2 Si1 C7 96.86(9) . . ?
O3 Si1 C7 95.55(9) . . ?
O1 Si1 N1 83.26(8) . . ?
O2 Si1 N1 83.64(8) . . ?
O3 Si1 N1 83.41(8) . . ?
C7 Si1 N1 178.96(9) . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1524197'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-03-16 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         'C15 H21 N O3 Si'
_chemical_formula_sum            'C15 H21 N O3 Si'
_chemical_formula_weight         291.42

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'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   11.4618(3)
_cell_length_b                   14.1740(4)
_cell_length_c                   18.5112(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3007.32(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5199
_cell_measurement_theta_min      3.5410
_cell_measurement_theta_max      25.5470

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0169
_diffrn_reflns_number            22931
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.182
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2641
_reflns_number_gt                2015
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0473P)²+0.9776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2641
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
C2' C 0.9387(4) 0.2540(4) 0.3741(4) 0.0713(17) Uani 0.611(8) 1 d . . P . .
H2'A H 1.0079 0.2273 0.3949 0.086 Uiso 0.611(8) 1 d R U P . .
H2'B H 0.9475 0.2553 0.3225 0.086 Uiso 0.611(8) 1 d R U P . .
C4' C 0.8408(5) 0.1626(5) 0.4697(3) 0.0668(16) Uani 0.611(8) 1 d . . P . .
H4'A H 0.8699 0.0991 0.4701 0.080 Uiso 0.611(8) 1 d R U P . .
H4'B H 0.8908 0.2010 0.4992 0.080 Uiso 0.611(8) 1 d R U P . .
C6' C 0.8046(5) 0.1238(4) 0.3415(3) 0.0635(14) Uani 0.611(8) 1 d . . P . .
H6'A H 0.8737 0.0970 0.3206 0.076 Uiso 0.611(8) 1 d R U P . .
H6'B H 0.7600 0.0744 0.3638 0.076 Uiso 0.611(8) 1 d R U P . .
C2 C 0.9367(7) 0.2547(6) 0.4242(7) 0.069(3) Uani 0.389(8) 1 d . . P . .
H2A H 0.9365 0.2506 0.4759 0.083 Uiso 0.389(8) 1 d R U P . .
H2B H 1.0100 0.2314 0.4066 0.083 Uiso 0.389(8) 1 d R U P . .
C4 C 0.8003(9) 0.1251(7) 0.4436(6) 0.069(3) Uani 0.389(8) 1 d . . P . .
H4A H 0.7623 0.0756 0.4172 0.083 Uiso 0.389(8) 1 d R U P . .
H4B H 0.8669 0.0987 0.4678 0.083 Uiso 0.389(8) 1 d R U P . .
C6 C 0.8541(7) 0.1720(8) 0.3211(4) 0.068(3) Uani 0.389(8) 1 d . . P . .
H6A H 0.9042 0.2170 0.2980 0.081 Uiso 0.389(8) 1 d R U P . .
H6B H 0.8891 0.1107 0.3174 0.081 Uiso 0.389(8) 1 d R U P . .
C1 C 0.9177(2) 0.35287(19) 0.40286(16) 0.0764(8) Uani 1 1 d . . . . .
H1C H 0.9531 0.3617 0.3563 0.092 Uiso 0.389(8) 1 d R U P . .
H1D H 0.9558 0.3945 0.4363 0.092 Uiso 0.389(8) 1 d R U P . .
H1A H 0.9635 0.3972 0.3758 0.092 Uiso 0.611(8) 1 d R U P . .
H1B H 0.9418 0.3560 0.4525 0.092 Uiso 0.611(8) 1 d R U P . .
C3 C 0.7187(2) 0.16486(18) 0.49773(13) 0.0702(7) Uani 1 1 d . . . . .
H3C H 0.7619 0.1857 0.5392 0.084 Uiso 0.389(8) 1 d R U P . .
H3D H 0.6652 0.1168 0.5133 0.084 Uiso 0.389(8) 1 d R U P . .
H3A H 0.7199 0.1699 0.5494 0.084 Uiso 0.611(8) 1 d R U P . .
H3B H 0.6795 0.1072 0.4853 0.084 Uiso 0.611(8) 1 d R U P . .
C5 C 0.7347(2) 0.17417(16) 0.28476(13) 0.0629(6) Uani 1 1 d . . . . .
H5C H 0.6972 0.1145 0.2927 0.075 Uiso 0.389(8) 1 d R U P . .
H5D H 0.7424 0.1834 0.2336 0.075 Uiso 0.389(8) 1 d R U P . .
H5A H 0.6846 0.1297 0.2609 0.075 Uiso 0.611(8) 1 d R U P . .
H5B H 0.7860 0.2008 0.2492 0.075 Uiso 0.611(8) 1 d R U P . .
C7 C 0.56818(17) 0.38121(14) 0.39375(10) 0.0434(5) Uani 1 1 d . . . . .
H7 H 0.5676 0.4256 0.4307 0.052 Uiso 1 1 calc R U . . .
C8 C 0.47996(17) 0.38522(13) 0.34756(10) 0.0443(5) Uani 1 1 d . . . . .
H8 H 0.4853 0.3452 0.3079 0.053 Uiso 1 1 calc R U . . .
C9 C 0.37478(17) 0.44455(13) 0.35064(10) 0.0408(5) Uani 1 1 d . . . . .
C10 C 0.28019(18) 0.42490(14) 0.30625(11) 0.0484(5) Uani 1 1 d . . . . .
H10 H 0.2863 0.3772 0.2720 0.058 Uiso 1 1 calc R U . . .
C11 C 0.17707(18) 0.47496(15) 0.31202(11) 0.0529(6) Uani 1 1 d . . . . .
H11 H 0.1149 0.4597 0.2819 0.063 Uiso 1 1 calc R U . . .
C12 C 0.16445(19) 0.54693(16) 0.36139(12) 0.0538(6) Uani 1 1 d . . . . .
C13 C 0.2591(2) 0.56879(15) 0.40425(11) 0.0538(6) Uani 1 1 d . . . . .
H13 H 0.2536 0.6180 0.4373 0.065 Uiso 1 1 calc R U . . .
C14 C 0.36162(19) 0.51877(14) 0.39887(11) 0.0467(5) Uani 1 1 d . . . . .
H14 H 0.4240 0.5352 0.4284 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0521(2) 0.6011(2) 0.36725(16) 0.0853(9) Uani 1 1 d . . . . .
H15A H 0.0151 0.5867 0.4124 0.102 Uiso 1 1 calc R U . . .
H15B H 0.0014 0.5837 0.3282 0.102 Uiso 1 1 calc R U . . .
H15C H 0.0682 0.6675 0.3649 0.102 Uiso 1 1 calc R U . . .
N005 N 0.83754(15) 0.19848(12) 0.39515(9) 0.0500(5) Uani 1 1 d . . . . .
Si01 Si 0.69359(4) 0.29699(4) 0.39343(3) 0.04090(19) Uani 1 1 d . . . . .
O1 O 0.79906(12) 0.37699(11) 0.39835(9) 0.0620(5) Uani 1 1 d . . . . .
O2 O 0.65617(12) 0.24174(11) 0.46895(8) 0.0553(4) Uani 1 1 d . . . . .
O3 O 0.66653(12) 0.24661(10) 0.31477(8) 0.0531(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
C2' N005 1.454(5) . ?
C2' C1 1.518(6) . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9602 . ?
C4' N005 1.472(6) . ?
C4' C3 1.493(6) . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9601 . ?
C6' N005 1.499(5) . ?
C6' C5 1.502(5) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C2 C1 1.462(9) . ?
C2 N005 1.488(7) . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9601 . ?
C4 N005 1.439(9) . ?
C4 C3 1.482(9) . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9601 . ?
C6 N005 1.433(8) . ?
C6 C5 1.525(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C1 O1 1.404(3) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9599 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9601 . ?
C3 O2 1.409(3) . ?
C3 H3C 0.9599 . ?
C3 H3D 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C5 O3 1.405(2) . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9601 . ?
C5 H5A 0.9601 . ?
C5 H5B 0.9599 . ?
C7 C8 1.325(3) . ?
C7 Si01 1.869(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.471(3) . ?
C8 H8 0.9300 . ?
C9 C14 1.388(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 C15 1.503(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N005 Si01 2.1616(18) . ?
Si01 O3 1.6511(15) . ?
Si01 O2 1.6587(14) . ?
Si01 O1 1.6600(15) . ?

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
N005 C2' C1 106.2(3) . . ?
N005 C2' H2'A 109.8 . . ?
C1 C2' H2'A 110.7 . . ?
N005 C2' H2'B 111.2 . . ?
C1 C2' H2'B 110.4 . . ?
H2'A C2' H2'B 108.6 . . ?
N005 C4' C3 107.1(3) . . ?
N005 C4' H4'A 109.8 . . ?
C3 C4' H4'A 110.1 . . ?
N005 C4' H4'B 110.6 . . ?
C3 C4' H4'B 110.6 . . ?
H4'A C4' H4'B 108.7 . . ?
N005 C6' C5 105.2(3) . . ?
N005 C6' H6'A 109.8 . . ?
C5 C6' H6'A 110.3 . . ?
N005 C6' H6'B 111.4 . . ?
C5 C6' H6'B 111.3 . . ?
H6'A C6' H6'B 108.9 . . ?
C1 C2 N005 107.4(5) . . ?
C1 C2 H2A 109.1 . . ?
N005 C2 H2A 109.0 . . ?
C1 C2 H2B 111.5 . . ?
N005 C2 H2B 111.2 . . ?
H2A C2 H2B 108.7 . . ?
N005 C4 C3 109.5(6) . . ?
N005 C4 H4A 110.2 . . ?
C3 C4 H4A 109.7 . . ?
N005 C4 H4B 109.7 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.3 . . ?
N005 C6 C5 107.3(5) . . ?
N005 C6 H6A 109.4 . . ?
C5 C6 H6A 109.0 . . ?
N005 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 108.6 . . ?
O1 C1 C2 113.1(4) . . ?
O1 C1 C2' 110.9(3) . . ?
O1 C1 H1C 108.9 . . ?
C2 C1 H1C 107.6 . . ?
C2' C1 H1C 74.8 . . ?
O1 C1 H1D 109.2 . . ?
C2 C1 H1D 110.0 . . ?
C2' C1 H1D 136.2 . . ?
H1C C1 H1D 107.8 . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 133.0 . . ?
C2' C1 H1A 109.5 . . ?
O1 C1 H1B 108.9 . . ?
C2 C1 H1B 75.1 . . ?
C2' C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O2 C3 C4 111.1(4) . . ?
O2 C3 C4' 111.2(3) . . ?
O2 C3 H3C 109.1 . . ?
C4 C3 H3C 109.4 . . ?
C4' C3 H3C 78.5 . . ?
O2 C3 H3D 109.7 . . ?
C4 C3 H3D 109.6 . . ?
C4' C3 H3D 133.4 . . ?
H3C C3 H3D 108.0 . . ?
O2 C3 H3A 109.0 . . ?
C4 C3 H3A 133.9 . . ?
C4' C3 H3A 109.5 . . ?
O2 C3 H3B 109.3 . . ?
C4 C3 H3B 79.0 . . ?
C4' C3 H3B 109.7 . . ?
H3A C3 H3B 108.0 . . ?
O3 C5 C6' 111.5(2) . . ?
O3 C5 C6 109.8(3) . . ?
O3 C5 H5C 109.5 . . ?
C6' C5 H5C 73.3 . . ?
C6 C5 H5C 108.5 . . ?
O3 C5 H5D 110.0 . . ?
C6' C5 H5D 134.9 . . ?
C6 C5 H5D 110.8 . . ?
H5C C5 H5D 108.2 . . ?
O3 C5 H5A 109.1 . . ?
C6' C5 H5A 109.2 . . ?
C6 C5 H5A 136.6 . . ?
O3 C5 H5B 109.0 . . ?
C6' C5 H5B 109.9 . . ?
C6 C5 H5B 76.2 . . ?
H5A C5 H5B 108.0 . . ?
C8 C7 Si01 127.76(16) . . ?
C8 C7 H7 116.1 . . ?
Si01 C7 H7 116.1 . . ?
C7 C8 C9 128.67(18) . . ?
C7 C8 H8 115.7 . . ?
C9 C8 H8 115.7 . . ?
C14 C9 C10 116.60(19) . . ?
C14 C9 C8 123.18(18) . . ?
C10 C9 C8 120.16(18) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 117.7(2) . . ?
C11 C12 C15 121.1(2) . . ?
C13 C12 C15 121.2(2) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 N005 C4 116.5(5) . . ?
C2' N005 C4' 114.8(3) . . ?
C6 N005 C2 112.6(5) . . ?
C4 N005 C2 112.9(5) . . ?
C2' N005 C6' 113.9(3) . . ?
C4' N005 C6' 112.5(3) . . ?
C6 N005 Si01 104.8(3) . . ?
C4 N005 Si01 104.5(4) . . ?
C2' N005 Si01 104.8(2) . . ?
C4' N005 Si01 104.8(2) . . ?
C2 N005 Si01 104.0(3) . . ?
C6' N005 Si01 104.71(19) . . ?
O3 Si01 O2 119.37(8) . . ?
O3 Si01 O1 118.73(8) . . ?
O2 Si01 O1 117.68(8) . . ?
O3 Si01 C7 97.73(8) . . ?
O2 Si01 C7 95.74(8) . . ?
O1 Si01 C7 97.10(8) . . ?
O3 Si01 N005 82.94(7) . . ?
O2 Si01 N005 83.11(7) . . ?
O1 Si01 N005 83.37(7) . . ?
C7 Si01 N005 178.85(8) . . ?
C1 O1 Si01 122.82(15) . . ?
C3 O2 Si01 123.53(14) . . ?
C5 O3 Si01 124.07(14) . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1524198'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-03-16 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         'C43 H42 Cl N O4 P2 Ru Si'
_chemical_formula_sum            'C43 H42 Cl N O4 P2 Ru Si'
_chemical_formula_weight         863.32

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.6141(3)
_cell_length_b                   12.1035(4)
_cell_length_c                   18.1419(5)
_cell_angle_alpha                94.833(2)
_cell_angle_beta                 100.853(2)
_cell_angle_gamma                104.855(2)
_cell_volume                     1984.39(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1536
_cell_measurement_theta_min      2.2320
_cell_measurement_theta_max      26.0400

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56101
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.099
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_standards_number         5
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        0
_reflns_number_total             6989
_reflns_number_gt                6043
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0375P)²+1.3546P] 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         6989
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
Cl1 Cl 1.0320(3) 0.8561(2) 0.18155(19) 0.0485(11) Uiso 0.417(6) 1 d . . P . .
Cl1' Cl 0.7652(3) 0.87705(18) 0.37826(13) 0.0545(8) Uiso 0.583(6) 1 d . . P . .
O4' O 1.0039(5) 0.8325(4) 0.1424(4) 0.0478(12) Uiso 0.583(6) 1 d . . P . .
O4 O 0.7012(10) 0.8602(6) 0.3818(4) 0.0517(19) Uiso 0.417(6) 1 d . . P . .
C7' C 0.9437(9) 0.8382(6) 0.1860(4) 0.0460(17) Uiso 0.583(6) 1 d . . P . .
C7 C 0.7580(10) 0.8551(8) 0.3314(6) 0.047(2) Uiso 0.417(6) 1 d . . P . .
N1 N 0.3559(4) 0.6706(3) 0.06341(19) 0.0531(8) Uani 1 1 d . . . . .
O1 O 0.6051(3) 0.6317(2) 0.15731(18) 0.0647(8) Uani 1 1 d . . . . .
O2 O 0.6406(3) 0.8308(3) 0.09824(15) 0.0624(8) Uani 1 1 d . . . . .
O3 O 0.4967(3) 0.7946(2) 0.21062(15) 0.0551(7) Uani 1 1 d . . . . .
Si1 Si 0.63438(10) 0.77213(8) 0.17573(5) 0.0368(2) Uani 1 1 d . . . . .
P1 P 0.87034(9) 1.04578(8) 0.24647(5) 0.0349(2) Uani 1 1 d . . . . .
P2 P 0.91000(10) 0.68194(8) 0.29990(5) 0.0363(2) Uani 1 1 d . . . . .
Ru1 Ru 0.85520(3) 0.85097(2) 0.26245(2) 0.03077(10) Uani 1 1 d . . . . .
C1 C 0.4658(5) 0.5479(4) 0.1414(3) 0.0726(14) Uani 1 1 d . . . . .
H1A H 0.4164 0.5573 0.1825 0.087 Uiso 1 1 calc R U . . .
H1B H 0.4806 0.4715 0.1391 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3692(5) 0.5567(4) 0.0686(3) 0.0660(13) Uani 1 1 d . . . . .
H2A H 0.4093 0.5326 0.0268 0.079 Uiso 1 1 calc R U . . .
H2B H 0.2719 0.5043 0.0639 0.079 Uiso 1 1 calc R U . . .
C3 C 0.5772(5) 0.7736(5) 0.0229(2) 0.0737(15) Uani 1 1 d . . . . .
H3A H 0.6136 0.7069 0.0148 0.088 Uiso 1 1 calc R U . . .
H3B H 0.6079 0.8254 -0.0126 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4110(5) 0.7350(5) 0.0073(2) 0.0700(14) Uani 1 1 d . . . . .
H4A H 0.3741 0.8023 0.0053 0.084 Uiso 1 1 calc R U . . .
H4B H 0.3739 0.6877 -0.0419 0.084 Uiso 1 1 calc R U . . .
C5 C 0.3733(4) 0.8204(4) 0.1667(2) 0.0580(11) Uani 1 1 d . . . . .
H5A H 0.4075 0.8833 0.1388 0.070 Uiso 1 1 calc R U . . .
H5B H 0.3163 0.8456 0.2001 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2751(4) 0.7164(4) 0.1112(2) 0.0543(10) Uani 1 1 d . . . . .
H6A H 0.2311 0.6569 0.1392 0.065 Uiso 1 1 calc R U . . .
H6B H 0.1960 0.7387 0.0799 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7186(4) 1.1122(3) 0.2457(2) 0.0402(8) Uani 1 1 d . . . . .
C12 C 0.6058(4) 1.0651(4) 0.2806(2) 0.0517(10) Uani 1 1 d . . . . .
H12 H 0.6021 0.9960 0.3001 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4978(5) 1.1204(4) 0.2866(3) 0.0646(12) Uani 1 1 d . . . . .
H13 H 0.4210 1.0878 0.3094 0.078 Uiso 1 1 calc R U . . .
C14 C 0.5048(5) 1.2232(4) 0.2589(3) 0.0684(13) Uani 1 1 d . . . . .
H14 H 0.4333 1.2609 0.2638 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6157(5) 1.2708(4) 0.2242(3) 0.0665(13) Uani 1 1 d . . . . .
H15 H 0.6194 1.3404 0.2054 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7227(4) 1.2153(3) 0.2170(2) 0.0537(10) Uani 1 1 d . . . . .
H16 H 0.7975 1.2473 0.1928 0.064 Uiso 1 1 calc R U . . .
C17 C 1.0130(4) 1.1316(3) 0.32773(19) 0.0383(8) Uani 1 1 d . . . . .
C18 C 1.1124(4) 1.0807(4) 0.3666(2) 0.0516(10) Uani 1 1 d . . . . .
H18 H 1.1039 1.0033 0.3519 0.062 Uiso 1 1 calc R U . . .
C19 C 1.2236(5) 1.1419(4) 0.4264(2) 0.0628(12) Uani 1 1 d . . . . .
H19 H 1.2900 1.1063 0.4514 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0813(4) 0.7459(3) 0.3711(2) 0.0390(8) Uani 1 1 d . . . . .
C22 C 1.0756(5) 0.7846(3) 0.4441(2) 0.0527(10) Uani 1 1 d . . . . .
H22 H 0.9850 0.7723 0.4578 0.063 Uiso 1 1 calc R U . . .
C23 C 1.2029(5) 0.8412(4) 0.4968(3) 0.0696(13) Uani 1 1 d . . . . .
H23 H 1.1970 0.8665 0.5456 0.084 Uiso 1 1 calc R U . . .
C24 C 1.3352(6) 0.8602(4) 0.4786(3) 0.0793(15) Uani 1 1 d . . . . .
H24 H 1.4203 0.8970 0.5151 0.095 Uiso 1 1 calc R U . . .
C25 C 1.3450(5) 0.8257(5) 0.4070(4) 0.0843(16) Uani 1 1 d . . . . .
H25 H 1.4368 0.8404 0.3944 0.101 Uiso 1 1 calc R U . . .
C26 C 1.2181(5) 0.7684(4) 0.3521(3) 0.0651(12) Uani 1 1 d . . . . .
H26 H 1.2253 0.7453 0.3031 0.078 Uiso 1 1 calc R U . . .
C27 C 0.9588(4) 0.5795(3) 0.2352(2) 0.0444(9) Uani 1 1 d . . . . .
C28 C 1.0571(5) 0.5179(4) 0.2617(3) 0.0622(12) Uani 1 1 d . . . . .
H28 H 1.1020 0.5304 0.3129 0.075 Uiso 1 1 calc R U . . .
C29 C 1.0894(6) 0.4389(4) 0.2135(3) 0.0713(14) Uani 1 1 d . . . . .
H29 H 1.1565 0.3992 0.2320 0.086 Uiso 1 1 calc R U . . .
C110 C 1.2362(5) 1.2556(4) 0.4489(2) 0.0611(12) Uani 1 1 d . . . . .
H110 H 1.3107 1.2973 0.4896 0.073 Uiso 1 1 calc R U . . .
C111 C 1.1391(5) 1.3072(4) 0.4115(2) 0.0671(13) Uani 1 1 d . . . . .
H111 H 1.1487 1.3847 0.4263 0.081 Uiso 1 1 calc R U . . .
C112 C 1.0269(5) 1.2458(3) 0.3522(2) 0.0552(11) Uani 1 1 d . . . . .
H112 H 0.9597 1.2817 0.3283 0.066 Uiso 1 1 calc R U . . .
C113 C 0.9466(4) 1.0936(3) 0.1656(2) 0.0386(8) Uani 1 1 d . . . . .
C114 C 1.0967(4) 1.1371(3) 0.1725(2) 0.0509(10) Uani 1 1 d . . . . .
H114 H 1.1597 1.1480 0.2198 0.061 Uiso 1 1 calc R U . . .
C115 C 1.1541(5) 1.1645(4) 0.1104(3) 0.0611(12) Uani 1 1 d . . . . .
H115 H 1.2555 1.1932 0.1159 0.073 Uiso 1 1 calc R U . . .
C116 C 1.0637(5) 1.1499(4) 0.0408(3) 0.0607(11) Uani 1 1 d . . . . .
H116 H 1.1032 1.1693 -0.0009 0.073 Uiso 1 1 calc R U . . .
C117 C 0.9152(5) 1.1070(3) 0.0324(2) 0.0535(10) Uani 1 1 d . . . . .
H117 H 0.8536 1.0969 -0.0153 0.064 Uiso 1 1 calc R U . . .
C118 C 0.8550(4) 1.0781(3) 0.0944(2) 0.0477(9) Uani 1 1 d . . . . .
H118 H 0.7536 1.0484 0.0883 0.057 Uiso 1 1 calc R U . . .
C210 C 1.0231(5) 0.4190(4) 0.1389(3) 0.0695(14) Uani 1 1 d . . . . .
H210 H 1.0437 0.3645 0.1066 0.083 Uiso 1 1 calc R U . . .
C211 C 0.9268(5) 0.4780(4) 0.1111(3) 0.0664(13) Uani 1 1 d . . . . .
H211 H 0.8820 0.4641 0.0598 0.080 Uiso 1 1 calc R U . . .
C212 C 0.8950(4) 0.5600(4) 0.1598(3) 0.0563(11) Uani 1 1 d . . . . .
H212 H 0.8301 0.6011 0.1406 0.068 Uiso 1 1 calc R U . . .
C213 C 0.7925(4) 0.5857(3) 0.3505(2) 0.0424(9) Uani 1 1 d . . . . .
C214 C 0.6458(4) 0.5815(4) 0.3420(2) 0.0542(10) Uani 1 1 d . . . . .
H214 H 0.6062 0.6289 0.3116 0.065 Uiso 1 1 calc R U . . .
C215 C 0.5569(5) 0.5059(4) 0.3792(3) 0.0759(15) Uani 1 1 d . . . . .
H215 H 0.4579 0.5033 0.3738 0.091 Uiso 1 1 calc R U . . .
C216 C 0.6141(7) 0.4361(4) 0.4234(3) 0.0816(17) Uani 1 1 d . . . . .
H216 H 0.5539 0.3858 0.4479 0.098 Uiso 1 1 calc R U . . .
C217 C 0.7593(6) 0.4391(4) 0.4322(3) 0.0723(14) Uani 1 1 d . . . . .
H217 H 0.7977 0.3907 0.4622 0.087 Uiso 1 1 calc R U . . .
C218 C 0.8478(5) 0.5140(3) 0.3965(2) 0.0556(11) Uani 1 1 d . . . . .
H218 H 0.9470 0.5168 0.4032 0.067 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
Cl1 Ru1 2.439(3) . ?
Cl1' Ru1 2.444(2) . ?
O4' C7' 1.071(9) . ?
O4 C7 1.155(15) . ?
C7' Ru1 1.775(7) . ?
C7 Ru1 1.702(11) . ?
N1 C2 1.426(5) . ?
N1 C4 1.431(5) . ?
N1 C6 1.434(5) . ?
O1 C1 1.420(5) . ?
O1 Si1 1.644(3) . ?
O2 C3 1.425(5) . ?
O2 Si1 1.631(3) . ?
O3 C5 1.421(5) . ?
O3 Si1 1.642(3) . ?
Si1 Ru1 2.3115(10) . ?
P1 C113 1.832(4) . ?
P1 C11 1.835(4) . ?
P1 C17 1.839(4) . ?
P1 Ru1 2.3707(9) . ?
P2 C21 1.833(4) . ?
P2 C213 1.837(4) . ?
P2 C27 1.843(4) . ?
P2 Ru1 2.3615(9) . ?
C1 C2 1.494(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.519(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 C12 1.380(5) . ?
C11 C16 1.387(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C112 1.381(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C110 1.369(6) . ?
C19 H19 0.9300 . ?
C21 C22 1.383(5) . ?
C21 C26 1.387(5) . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.341(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C212 1.363(5) . ?
C27 C28 1.390(6) . ?
C28 C29 1.374(6) . ?
C28 H28 0.9300 . ?
C29 C210 1.354(7) . ?
C29 H29 0.9300 . ?
C110 C111 1.362(6) . ?
C110 H110 0.9300 . ?
C111 C112 1.375(6) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C113 C114 1.380(5) . ?
C113 C118 1.387(5) . ?
C114 C115 1.374(5) . ?
C114 H114 0.9300 . ?
C115 C116 1.361(6) . ?
C115 H115 0.9300 . ?
C116 C117 1.362(6) . ?
C116 H116 0.9300 . ?
C117 C118 1.391(5) . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C210 C211 1.360(7) . ?
C210 H210 0.9300 . ?
C211 C212 1.403(6) . ?
C211 H211 0.9300 . ?
C212 H212 0.9300 . ?
C213 C214 1.377(5) . ?
C213 C218 1.386(5) . ?
C214 C215 1.394(6) . ?
C214 H214 0.9300 . ?
C215 C216 1.358(7) . ?
C215 H215 0.9300 . ?
C216 C217 1.365(7) . ?
C216 H216 0.9300 . ?
C217 C218 1.370(6) . ?
C217 H217 0.9300 . ?
C218 H218 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
O4' C7' Ru1 176.3(7) . . ?
O4 C7 Ru1 175.2(9) . . ?
C2 N1 C4 121.0(4) . . ?
C2 N1 C6 118.8(4) . . ?
C4 N1 C6 120.0(4) . . ?
C1 O1 Si1 126.0(3) . . ?
C3 O2 Si1 126.1(3) . . ?
C5 O3 Si1 123.4(3) . . ?
O2 Si1 O3 109.67(16) . . ?
O2 Si1 O1 110.24(17) . . ?
O3 Si1 O1 107.46(15) . . ?
O2 Si1 Ru1 109.29(10) . . ?
O3 Si1 Ru1 110.45(10) . . ?
O1 Si1 Ru1 109.71(10) . . ?
C113 P1 C11 104.11(16) . . ?
C113 P1 C17 102.39(16) . . ?
C11 P1 C17 103.22(16) . . ?
C113 P1 Ru1 114.74(11) . . ?
C11 P1 Ru1 124.77(12) . . ?
C17 P1 Ru1 104.87(12) . . ?
C21 P2 C213 103.81(16) . . ?
C21 P2 C27 103.94(17) . . ?
C213 P2 C27 102.49(16) . . ?
C21 P2 Ru1 100.11(11) . . ?
C213 P2 Ru1 121.35(13) . . ?
C27 P2 Ru1 122.28(13) . . ?
C7 Ru1 Si1 88.6(3) . . ?
C7' Ru1 Si1 87.0(2) . . ?
C7 Ru1 P2 90.5(3) . . ?
C7' Ru1 P2 88.8(2) . . ?
Si1 Ru1 P2 100.65(3) . . ?
C7 Ru1 P1 92.1(3) . . ?
C7' Ru1 P1 89.9(2) . . ?
Si1 Ru1 P1 95.94(3) . . ?
P2 Ru1 P1 163.26(3) . . ?
C7 Ru1 Cl1 170.1(3) . . ?
C7' Ru1 Cl1 14.3(2) . . ?
Si1 Ru1 Cl1 101.27(9) . . ?
P2 Ru1 Cl1 86.77(6) . . ?
P1 Ru1 Cl1 87.85(6) . . ?
C7 Ru1 Cl1' 11.8(3) . . ?
C7' Ru1 Cl1' 172.6(2) . . ?
Si1 Ru1 Cl1' 100.36(7) . . ?
P2 Ru1 Cl1' 89.25(5) . . ?
P1 Ru1 Cl1' 89.94(5) . . ?
Cl1 Ru1 Cl1' 158.37(9) . . ?
O1 C1 C2 112.7(4) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 112.9(3) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O2 C3 C4 112.2(4) . . ?
O2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
O2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C3 112.9(4) . . ?
N1 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
O3 C5 C6 111.7(3) . . ?
O3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
O3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 111.8(3) . . ?
N1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 119.6(3) . . ?
C16 C11 P1 120.9(3) . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C112 C17 C18 117.6(3) . . ?
C112 C17 P1 123.2(3) . . ?
C18 C17 P1 119.2(3) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C110 C19 C18 119.8(4) . . ?
C110 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 P2 119.9(3) . . ?
C26 C21 P2 121.7(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.7(4) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C212 C27 C28 118.3(4) . . ?
C212 C27 P2 120.2(3) . . ?
C28 C27 P2 121.4(3) . . ?
C29 C28 C27 121.1(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C210 C29 C28 119.9(5) . . ?
C210 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C111 C110 C19 119.7(4) . . ?
C111 C110 H110 120.2 . . ?
C19 C110 H110 120.2 . . ?
C110 C111 C112 120.7(4) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C17 120.8(4) . . ?
C111 C112 H112 119.6 . . ?
C17 C112 H112 119.6 . . ?
C114 C113 C118 118.5(3) . . ?
C114 C113 P1 121.1(3) . . ?
C118 C113 P1 120.3(3) . . ?
C115 C114 C113 120.8(4) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C116 C115 C114 120.5(4) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C115 C116 C117 119.9(4) . . ?
C115 C116 H116 120.1 . . ?
C117 C116 H116 120.1 . . ?
C116 C117 C118 120.5(4) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C113 C118 C117 119.8(4) . . ?
C113 C118 H118 120.1 . . ?
C117 C118 H118 120.1 . . ?
C29 C210 C211 120.5(4) . . ?
C29 C210 H210 119.7 . . ?
C211 C210 H210 119.7 . . ?
C210 C211 C212 119.9(4) . . ?
C210 C211 H211 120.1 . . ?
C212 C211 H211 120.1 . . ?
C27 C212 C211 120.2(4) . . ?
C27 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C214 C213 C218 118.6(4) . . ?
C214 C213 P2 120.2(3) . . ?
C218 C213 P2 121.2(3) . . ?
C213 C214 C215 119.7(4) . . ?
C213 C214 H214 120.2 . . ?
C215 C214 H214 120.2 . . ?
C216 C215 C214 120.4(5) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C215 C216 C217 120.6(4) . . ?
C215 C216 H216 119.7 . . ?
C217 C216 H216 119.7 . . ?
C216 C217 C218 119.5(5) . . ?
C216 C217 H217 120.3 . . ?
C218 C217 H217 120.3 . . ?
C217 C218 C213 121.3(4) . . ?
C217 C218 H218 119.3 . . ?
C213 C218 H218 119.3 . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.062

