# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_AMM043_0m
_database_code_depnum_ccdc_archive 'CCDC 1413190'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C35 H51.5 P2 Ru S2'
_chemical_formula_sum            'C35 H51.5 P2 Ru S2'
_chemical_formula_weight         699.44
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_measurement_temperature    150
_cell_length_a                   8.3215(10)
_cell_length_b                   17.7887(19)
_cell_length_c                   22.489(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.735(5)
_cell_angle_gamma                90
_cell_volume                     3306.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6410
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.34
_exptl_crystal_description       Blocks
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7422
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.8957.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.4052
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             1467.2182
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52981
_diffrn_reflns_theta_full        27.5598
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.46
_diffrn_ambient_temperature      150.04
_diffrn_measured_fraction_theta_full 0.9910
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -8
_reflns_number_gt                5988
_reflns_number_total             7577
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.7220
_refine_diff_density_min         -1.3698
_refine_diff_density_rms         0.1364
_refine_ls_d_res_high            0.7681
_refine_ls_d_res_low             13.9144
_refine_ls_goodness_of_fit_ref   1.0292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    98
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.0289
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+2.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0885
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C11-C12 = C12-C13 = C11-C12a = C12a-C13
 1.54 with sigma of 0.01
3. Others
 Fixed Sof: H11(0.5) H13c(0.5) H13d(0.5) H13a(0.5) H13b(0.5) C15a(0.5)
 H15c(0.5) H15d(0.5) H16c(0.5) H16d(0.5) H16a(0.5) H16b(0.5) C15(0.5) H15a(0.5)
 H15b(0.5) C12(0.5) H12b(0.5) H12c(0.5) H12a(0.5) C14(0.5) H14a(0.5) H14b(0.5)
 C14a(0.5) H14c(0.5) H14d(0.5) H11(0.5) H12a(0.5) H12b(0.5) H11(0.5) H13c(0.5)
 H13d(0.5) H13a(0.5) H13b(0.5) H12a(0.5) H12b(0.5) C2aa(0.25) C12(0.5)
 C12a(0.5) H11(0.5) H13a(0.5) H13b(0.5) H13c(0.5) H13d(0.5) H12a(0.5) H12b(0.5)
 H12c(0.5) H12d(0.5)
4.a Ternary CH refined with riding coordinates:
 C17(H17), C23(H23), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C9(H9a,H9b), C10(H10a,H10b), C18(H18a,H18b),
 C19(H19a,H19b), C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b), C24(H24a,H24b),
  C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b), C15a(H15c,
 H15d), C16(H16c,H16d), C16(H16a,H16b), C15(H15a,H15b), C14(H14a,H14b),
 C14a(H14c,H14d), C13(H13a,H13b), C13(H13c,H13d), C12(H12a,H12b), C12a(H12c,
 H12d)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35)
;
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_refinement_flags_posn
_atom_site_disorder_group
Ru1 Ru 0.44865(2) 0.713827(10) 0.141741(9) 0.01230(7) Uani 1.000000 . .
S1 S 0.23717(8) 0.71648(4) 0.19904(3) 0.02228(15) Uani 1.000000 . .
S3 S 0.65473(8) 0.79723(4) 0.13457(3) 0.02051(15) Uani 1.000000 . .
P0aa P 0.28061(8) 0.77237(3) 0.05779(3) 0.01317(14) Uani 1.000000 . .
P2 P 0.59935(8) 0.67295(4) 0.22723(3) 0.01681(15) Uani 1.000000 . .
C1 C 0.3290(4) 0.71127(18) 0.27766(13) 0.0306(7) Uani 1.000000 . .
H1a H 0.3660(4) 0.76206(18) 0.29106(13) 0.0367(8) Uiso 1.000000 R .
H1b H 0.2455(4) 0.69507(18) 0.30291(13) 0.0367(8) Uiso 1.000000 R .
C2 C 0.4712(3) 0.65738(16) 0.28699(12) 0.0235(6) Uani 1.000000 . .
H2a H 0.4319(3) 0.60482(16) 0.28583(12) 0.0282(7) Uiso 1.000000 R .
H2b H 0.5341(3) 0.66642(16) 0.32651(12) 0.0282(7) Uiso 1.000000 R .
C3 C 0.7418(3) 0.59483(14) 0.23064(12) 0.0195(6) Uani 1.000000 . .
C4 C 0.7572(4) 0.54248(17) 0.27719(14) 0.0310(7) Uani 1.000000 . .
H4 H 0.6908(4) 0.54675(17) 0.30862(14) 0.0372(9) Uiso 1.000000 R .
C5 C 0.8684(4) 0.48426(19) 0.27803(16) 0.0381(8) Uani 1.000000 . .
H5 H 0.8775(4) 0.44872(19) 0.30978(16) 0.0458(10) Uiso 1.000000 R .
C6 C 0.9656(4) 0.47813(18) 0.23268(16) 0.0368(8) Uani 1.000000 . .
H6 H 1.0420(4) 0.43838(18) 0.23322(16) 0.0441(10) Uiso 1.000000 R .
C7 C 0.9521(4) 0.52948(19) 0.18665(15) 0.0350(8) Uani 1.000000 . .
H7 H 1.0201(4) 0.52541(19) 0.15570(15) 0.0420(9) Uiso 1.000000 R .
C8 C 0.8393(3) 0.58732(17) 0.18524(13) 0.0273(7) Uani 1.000000 . .
H8 H 0.8292(3) 0.62194(17) 0.15285(13) 0.0328(8) Uiso 1.000000 R .
C9 C 0.7307(3) 0.75262(15) 0.25295(13) 0.0249(6) Uani 1.000000 . .
H9a H 0.6664(3) 0.79226(15) 0.27008(13) 0.0298(8) Uiso 1.000000 R .
H9b H 0.8164(3) 0.73574(15) 0.28439(13) 0.0298(8) Uiso 1.000000 R .
C10 C 0.8063(4) 0.78344(16) 0.19973(14) 0.0287(7) Uani 1.000000 . .
H10a H 0.8902(4) 0.74810(16) 0.18909(14) 0.0345(8) Uiso 1.000000 R .
H10b H 0.8595(4) 0.83204(16) 0.21086(14) 0.0345(8) Uiso 1.000000 R .
C11 C 0.3926(4) 0.81913(16) 0.00185(15) 0.0342(8) Uani 1.000000 D .
C13 C 0.4735(5) 0.92263(16) -0.06333(16) 0.0416(9) Uani 1.000000 D .
C16 C 0.4948(3) 0.76372(15) -0.02889(12) 0.0203(6) Uani 1.000000 . .
H16c H 0.5492(3) 0.72868(15) 0.00121(12) 0.0244(7) Uiso 0.500000 R 2
H16d H 0.4239(3) 0.73383(15) -0.05844(12) 0.0244(7) Uiso 0.500000 R 2
H16a H 0.5879(3) 0.74867(15) 0.00014(12) 0.0244(7) Uiso 0.500000 R 1
H16b H 0.4290(3) 0.71810(15) -0.03895(12) 0.0244(7) Uiso 0.500000 R 1
C17 C 0.1472(3) 0.84393(14) 0.08643(12) 0.0167(5) Uani 1.000000 . .
H17 H 0.0872(3) 0.81687(14) 0.11598(12) 0.0200(6) Uiso 1.000000 R .
C18 C 0.0166(4) 0.87809(16) 0.04087(14) 0.0304(7) Uani 1.000000 . .
H18a H 0.0682(4) 0.89912(16) 0.00702(14) 0.0365(9) Uiso 1.000000 R .
H18b H -0.0589(4) 0.83798(16) 0.02488(14) 0.0365(9) Uiso 1.000000 R .
C19 C -0.0786(4) 0.93988(15) 0.06799(15) 0.0297(7) Uani 1.000000 . .
H19a H -0.1537(4) 0.96357(15) 0.03601(15) 0.0356(8) Uiso 1.000000 R .
H19b H -0.1440(4) 0.91744(15) 0.09746(15) 0.0356(8) Uiso 1.000000 R .
C20 C 0.0311(4) 0.99908(15) 0.09841(13) 0.0253(6) Uani 1.000000 . .
H20a H 0.0940(4) 1.02312(15) 0.06887(13) 0.0303(8) Uiso 1.000000 R .
H20b H -0.0344(4) 1.03837(15) 0.11539(13) 0.0303(8) Uiso 1.000000 R .
C21 C 0.1458(4) 0.96330(17) 0.14814(13) 0.0305(7) Uani 1.000000 . .
H21a H 0.2164(4) 1.00251(17) 0.16861(13) 0.0366(9) Uiso 1.000000 R .
H21b H 0.0825(4) 0.94025(17) 0.17802(13) 0.0366(9) Uiso 1.000000 R .
C22 C 0.2496(4) 0.90352(15) 0.12292(13) 0.0244(6) Uani 1.000000 . .
H22a H 0.3175(4) 0.87863(15) 0.15632(13) 0.0293(8) Uiso 1.000000 R .
H22b H 0.3226(4) 0.92788(15) 0.09701(13) 0.0293(8) Uiso 1.000000 R .
C23 C 0.1473(3) 0.70178(14) 0.01492(12) 0.0179(5) Uani 1.000000 . .
H23 H 0.2207(3) 0.65855(14) 0.00907(12) 0.0215(7) Uiso 1.000000 R .
C24 C 0.0239(4) 0.66988(16) 0.05370(13) 0.0240(6) Uani 1.000000 . .
H24a H 0.0787(4) 0.65745(16) 0.09396(13) 0.0288(7) Uiso 1.000000 R .
H24b H -0.0601(4) 0.70815(16) 0.05842(13) 0.0288(7) Uiso 1.000000 R .
C25 C -0.0553(4) 0.59950(16) 0.02491(14) 0.0309(7) Uani 1.000000 . .
H25a H 0.0278(4) 0.55993(16) 0.02347(14) 0.0371(8) Uiso 1.000000 R .
H25b H -0.1372(4) 0.58068(16) 0.04986(14) 0.0371(8) Uiso 1.000000 R .
C26 C -0.1363(4) 0.61454(16) -0.03819(13) 0.0277(7) Uani 1.000000 . .
H26a H -0.1780(4) 0.56671(16) -0.05649(13) 0.0333(8) Uiso 1.000000 R .
H26b H -0.2293(4) 0.64881(16) -0.03634(13) 0.0333(8) Uiso 1.000000 R .
C27 C -0.0185(4) 0.64952(19) -0.07690(14) 0.0344(8) Uani 1.000000 . .
H27a H 0.0649(4) 0.61190(19) -0.08395(14) 0.0412(9) Uiso 1.000000 R .
H27b H -0.0775(4) 0.66313(19) -0.11623(14) 0.0412(9) Uiso 1.000000 R .
C28 C 0.0649(4) 0.71979(17) -0.04845(13) 0.0291(7) Uani 1.000000 . .
H28a H -0.0160(4) 0.76017(17) -0.04622(13) 0.0349(8) Uiso 1.000000 R .
H28b H 0.1469(4) 0.73791(17) -0.07364(13) 0.0349(8) Uiso 1.000000 R .
C29 C 0.4490(3) 0.62206(14) 0.10105(13) 0.0179(5) Uani 1.000000 . .
H29 H 0.438(3) 0.6257(14) 0.0592(13) 0.013(7) Uiso 1.000000 . .
C30 C 0.4683(3) 0.54397(14) 0.12046(13) 0.0195(6) Uani 1.000000 . .
C31 C 0.5541(4) 0.49345(17) 0.08817(17) 0.0353(8) Uani 1.000000 . .
H31 H 0.6008(4) 0.51055(17) 0.05405(17) 0.0423(10) Uiso 1.000000 R .
C32 C 0.5714(4) 0.41945(18) 0.1053(2) 0.0553(12) Uani 1.000000 . .
H32 H 0.6337(4) 0.38636(18) 0.0840(2) 0.0664(14) Uiso 1.000000 R .
C33 C 0.4987(5) 0.39289(18) 0.1534(2) 0.0533(12) Uani 1.000000 . .
H33 H 0.5109(5) 0.34167(18) 0.1651(2) 0.0639(14) Uiso 1.000000 R .
C34 C 0.4093(5) 0.44042(18) 0.18419(15) 0.0440(10) Uani 1.000000 . .
H34 H 0.3567(5) 0.42175(18) 0.21645(15) 0.0528(12) Uiso 1.000000 R .
C35 C 0.3947(4) 0.51618(16) 0.16850(13) 0.0281(7) Uani 1.000000 . .
H35 H 0.3343(4) 0.54903(16) 0.19070(13) 0.0337(8) Uiso 1.000000 R .
C14 C 0.6124(12) 0.8662(5) -0.0821(4) 0.046(2) Uani 0.500000 . 1
H14a H 0.6427(12) 0.8813(5) -0.1216(4) 0.056(3) Uiso 0.500000 R 1
H14b H 0.7099(12) 0.8705(5) -0.0525(4) 0.056(3) Uiso 0.500000 R 1
C15 C 0.5586(12) 0.7907(4) -0.0847(4) 0.042(2) Uani 0.500000 . 1
H15a H 0.6498(12) 0.7580(4) -0.0928(4) 0.051(2) Uiso 0.500000 R 1
H15b H 0.4724(12) 0.7854(4) -0.1187(4) 0.051(2) Uiso 0.500000 R 1
C14a C 0.5420(8) 0.8667(4) -0.1047(3) 0.0144(13) Uani 0.500000 . 2
H14c H 0.4549(8) 0.8444(4) -0.1330(3) 0.0173(15) Uiso 0.500000 R 2
H14d H 0.6221(8) 0.8910(4) -0.1276(3) 0.0173(15) Uiso 0.500000 R 2
C15a C 0.6244(7) 0.8054(3) -0.0612(3) 0.0135(12) Uani 0.500000 . 2
H15c H 0.7046(7) 0.8294(3) -0.0312(3) 0.0162(14) Uiso 0.500000 R 2
H15d H 0.6821(7) 0.7688(3) -0.0842(3) 0.0162(14) Uiso 0.500000 R 2
C12 C 0.3312(5) 0.8859(2) -0.03476(19) 0.0050(8) Uiso 0.500000 D 2
C12a C 0.4494(9) 0.8936(3) 0.0019(3) 0.0412(17) Uiso 0.500000 D 1
H11 H 0.4798(4) 0.84401(16) 0.02937(15) 0.0411(10) Uiso 0.500000 R 2
H13a H 0.5103(5) 0.97558(16) -0.06250(16) 0.0499(11) Uiso 0.500000 R 1
H13b H 0.3723(5) 0.91802(16) -0.09105(16) 0.0499(11) Uiso 0.500000 R 1
H13c H 0.5591(5) 0.93834(16) -0.03147(16) 0.0499(11) Uiso 0.500000 R 2
H13d H 0.4344(5) 0.96787(16) -0.08628(16) 0.0499(11) Uiso 0.500000 R 2
H12a H 0.2458(5) 0.8699(2) -0.06662(19) 0.0060(10) Uiso 0.500000 R 2
H12b H 0.2837(5) 0.9229(2) -0.00897(19) 0.0060(10) Uiso 0.500000 R 2
H12c H 0.3713(9) 0.9268(3) 0.0192(3) 0.049(2) Uiso 0.500000 R 1
H12d H 0.5539(9) 0.8968(3) 0.0278(3) 0.049(2) Uiso 0.500000 R 1


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 S1 2.3003(7) . ?
Ru1 S3 2.2876(7) . ?
Ru1 P0aa 2.4464(7) . ?
Ru1 P2 2.2874(7) . ?
Ru1 C29 1.872(3) . ?
S1 C1 1.844(3) . ?
S3 C10 1.834(3) . ?
P0aa C11 1.849(3) . ?
P0aa C17 1.854(3) . ?
P0aa C23 1.867(3) . ?
P2 C2 1.832(3) . ?
P2 C3 1.823(3) . ?
P2 C9 1.841(3) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.518(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 C4 1.396(4) . ?
C3 C8 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C9 C10 1.518(4) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C11 C16 1.520(4) . ?
C11 C12 1.500(4) . ?
C11 C12a 1.406(6) . ?
C11 H11 1.0000 . ?
C13 C14 1.623(10) . ?
C13 C14a 1.518(7) . ?
C13 C12 1.555(5) . ?
C13 C12a 1.591(6) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 H13c 0.9900 . ?
C13 H13d 0.9900 . ?
C16 H16c 0.9900 . ?
C16 H16d 0.9900 . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C15 1.498(8) . ?
C16 C15a 1.557(7) . ?
C17 H17 1.0000 . ?
C17 C18 1.529(4) . ?
C17 C22 1.536(4) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C18 C19 1.523(4) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.504(4) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C21 1.522(4) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.521(4) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 H23 1.0000 . ?
C23 C24 1.532(4) . ?
C23 C28 1.541(4) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.523(4) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C26 1.521(4) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C27 1.519(4) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.533(4) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C29 H29 0.94(3) . ?
C29 C30 1.459(3) . ?
C30 C31 1.403(4) . ?
C30 C35 1.393(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9500 . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.415(11) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C14a H14c 0.9900 . ?
C14a H14d 0.9900 . ?
C14a C15a 1.567(8) . ?
C15a H15c 0.9900 . ?
C15a H15d 0.9900 . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12a H12c 0.9900 . ?
C12a H12d 0.9900 . ?

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
S3 Ru1 S1 130.94(3) . . ?
P0aa Ru1 S1 91.03(2) . . ?
P0aa Ru1 S3 92.00(2) . . ?
P2 Ru1 S1 85.17(3) . . ?
P2 Ru1 S3 85.63(2) . . ?
P2 Ru1 P0aa 172.46(2) . . ?
C29 Ru1 S1 109.68(9) . . ?
C29 Ru1 S3 119.16(9) . . ?
C29 Ru1 P0aa 91.57(8) . . ?
C29 Ru1 P2 95.83(8) . . ?
C1 S1 Ru1 106.13(10) . . ?
C10 S3 Ru1 107.93(9) . . ?
C11 P0aa Ru1 115.38(11) . . ?
C17 P0aa Ru1 109.62(8) . . ?
C17 P0aa C11 107.32(12) . . ?
C23 P0aa Ru1 111.31(8) . . ?
C23 P0aa C11 105.51(15) . . ?
C23 P0aa C17 107.31(12) . . ?
C2 P2 Ru1 110.85(9) . . ?
C3 P2 Ru1 124.58(9) . . ?
C3 P2 C2 106.59(13) . . ?
C9 P2 Ru1 105.44(9) . . ?
C9 P2 C2 105.13(14) . . ?
C9 P2 C3 102.38(13) . . ?
H1a C1 S1 108.95(10) . . ?
H1b C1 S1 108.95(10) . . ?
H1b C1 H1a 107.8 . . ?
C2 C1 S1 113.1(2) . . ?
C2 C1 H1a 108.95(17) . . ?
C2 C1 H1b 108.95(15) . . ?
C1 C2 P2 108.32(19) . . ?
H2a C2 P2 110.03(9) . . ?
H2a C2 C1 110.03(17) . . ?
H2b C2 P2 110.03(9) . . ?
H2b C2 C1 110.03(16) . . ?
H2b C2 H2a 108.4 . . ?
C4 C3 P2 122.8(2) . . ?
C8 C3 P2 118.5(2) . . ?
C8 C3 C4 118.6(3) . . ?
H4 C4 C3 119.65(17) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.65(19) . . ?
H5 C5 C4 120.09(19) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.09(18) . . ?
H6 C6 C5 119.95(18) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9(2) . . ?
H7 C7 C6 119.9(2) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.87(19) . . ?
C7 C8 C3 120.5(3) . . ?
H8 C8 C3 119.76(16) . . ?
H8 C8 C7 119.76(19) . . ?
H9a C9 P2 110.01(10) . . ?
H9b C9 P2 110.01(9) . . ?
H9b C9 H9a 108.4 . . ?
C10 C9 P2 108.41(19) . . ?
C10 C9 H9a 110.01(16) . . ?
C10 C9 H9b 110.01(15) . . ?
C9 C10 S3 111.6(2) . . ?
H10a C10 S3 109.29(11) . . ?
H10a C10 C9 109.29(16) . . ?
H10b C10 S3 109.29(9) . . ?
H10b C10 C9 109.29(15) . . ?
H10b C10 H10a 108.0 . . ?
C16 C11 P0aa 111.79(18) . . ?
H11 C11 C12 99.5(2) . . ?
C12 C13 C14a 109.6(3) . . ?
C12a C13 C14 102.1(5) . . ?
H13a C13 C14 111.4(3) . . ?
H13a C13 C12a 111.4(2) . . ?
H13b C13 C14 111.4(4) . . ?
H13b C13 C12a 111.4(3) . . ?
H13b C13 H13a 109.2 . . ?
H13c C13 C14a 109.7(3) . . ?
H13c C13 C12 109.7(2) . . ?
H13d C13 C14a 109.7(3) . . ?
H13d C13 C12 109.7(2) . . ?
H13d C13 H13c 108.2 . . ?
H16d C16 H16c 108.0 . . ?
H16b C16 H16a 107.3 . . ?
C15 C16 H16a 108.2(4) . . ?
C15 C16 H16b 108.2(4) . . ?
C15a C16 H16c 109.4(2) . . ?
C15a C16 H16d 109.4(2) . . ?
H17 C17 P0aa 105.43(8) . . ?
C18 C17 P0aa 116.59(19) . . ?
C18 C17 H17 105.43(16) . . ?
C22 C17 P0aa 110.01(18) . . ?
C22 C17 H17 105.43(15) . . ?
C22 C17 C18 112.9(2) . . ?
H18a C18 C17 109.13(16) . . ?
H18b C18 C17 109.13(14) . . ?
H18b C18 H18a 107.9 . . ?
C19 C18 C17 112.4(2) . . ?
C19 C18 H18a 109.13(18) . . ?
C19 C18 H18b 109.13(16) . . ?
H19a C19 C18 109.26(16) . . ?
H19b C19 C18 109.26(18) . . ?
H19b C19 H19a 107.9 . . ?
C20 C19 C18 111.8(2) . . ?
C20 C19 H19a 109.26(15) . . ?
C20 C19 H19b 109.26(17) . . ?
H20a C20 C19 109.74(17) . . ?
H20b C20 C19 109.74(15) . . ?
H20b C20 H20a 108.2 . . ?
C21 C20 C19 109.6(2) . . ?
C21 C20 H20a 109.74(17) . . ?
C21 C20 H20b 109.74(15) . . ?
H21a C21 C20 109.51(16) . . ?
H21b C21 C20 109.51(17) . . ?
H21b C21 H21a 108.1 . . ?
C22 C21 C20 110.7(2) . . ?
C22 C21 H21a 109.51(16) . . ?
C22 C21 H21b 109.51(17) . . ?
C21 C22 C17 112.2(2) . . ?
H22a C22 C17 109.16(14) . . ?
H22a C22 C21 109.16(16) . . ?
H22b C22 C17 109.16(15) . . ?
H22b C22 C21 109.16(17) . . ?
H22b C22 H22a 107.9 . . ?
H23 C23 P0aa 104.50(8) . . ?
C24 C23 P0aa 110.64(18) . . ?
C24 C23 H23 104.50(15) . . ?
C28 C23 P0aa 120.71(19) . . ?
C28 C23 H23 104.50(15) . . ?
C28 C23 C24 110.4(2) . . ?
H24a C24 C23 109.58(14) . . ?
H24b C24 C23 109.58(15) . . ?
H24b C24 H24a 108.1 . . ?
C25 C24 C23 110.4(2) . . ?
C25 C24 H24a 109.58(16) . . ?
C25 C24 H24b 109.58(17) . . ?
H25a C25 C24 109.22(17) . . ?
H25b C25 C24 109.22(17) . . ?
H25b C25 H25a 107.9 . . ?
C26 C25 C24 112.0(2) . . ?
C26 C25 H25a 109.22(17) . . ?
C26 C25 H25b 109.22(17) . . ?
H26a C26 C25 109.39(15) . . ?
H26b C26 C25 109.39(17) . . ?
H26b C26 H26a 108.0 . . ?
C27 C26 C25 111.2(2) . . ?
C27 C26 H26a 109.39(16) . . ?
C27 C26 H26b 109.39(17) . . ?
H27a C27 C26 109.05(17) . . ?
H27b C27 C26 109.05(15) . . ?
H27b C27 H27a 107.8 . . ?
C28 C27 C26 112.7(2) . . ?
C28 C27 H27a 109.05(17) . . ?
C28 C27 H27b 109.05(16) . . ?
C27 C28 C23 110.3(2) . . ?
H28a C28 C23 109.59(16) . . ?
H28a C28 C27 109.59(17) . . ?
H28b C28 C23 109.59(15) . . ?
H28b C28 C27 109.59(17) . . ?
H28b C28 H28a 108.1 . . ?
H29 C29 Ru1 115.2(16) . . ?
C30 C29 Ru1 133.7(2) . . ?
C30 C29 H29 111.1(16) . . ?
C31 C30 C29 120.0(3) . . ?
C35 C30 C29 121.8(2) . . ?
C35 C30 C31 118.1(3) . . ?
H31 C31 C30 119.63(19) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6(2) . . ?
H32 C32 C31 119.8(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8(2) . . ?
H33 C33 C32 120.0(2) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0(2) . . ?
H34 C34 C33 119.8(2) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8(2) . . ?
C34 C35 C30 120.4(3) . . ?
H35 C35 C30 119.81(16) . . ?
H35 C35 C34 119.8(2) . . ?
H14b C14 H14a 108.0 . . ?
C15 C14 H14a 109.3(5) . . ?
C15 C14 H14b 109.3(6) . . ?
H15a C15 C14 108.7(5) . . ?
H15b C15 C14 108.7(6) . . ?
H15b C15 H15a 107.6 . . ?
H14d C14a H14c 109.0 . . ?
C15a C14a H14c 110.9(3) . . ?
C15a C14a H14d 110.9(3) . . ?
H15c C15a C14a 109.6(3) . . ?
H15d C15a C14a 109.6(3) . . ?
H15d C15a H15c 108.1 . . ?
C13 C12 C11 109.5(3) . . ?
H12b C12 H12a 108.2 . . ?
C13 C12a C11 112.5(4) . . ?
H12d C12a H12c 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C11 C12 1 1.5400 0.0100 0.0400
C11 C12a 1 1.5400 0.0100 0.1342
C12 C13 1 1.5400 0.0100 -0.0154
C12a C13 1 1.5400 0.0100 -0.0510

_vrf_PLAT222_ALERT_3_            
;
PROBLEM: A Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio

RESPONSE: 

this problem relates to the disorder of the cyclohexyl ring.
;
####################################################################### 
# 
# 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_AMM044_0m
_database_code_depnum_ccdc_archive 'CCDC 1413191'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C32 H40 N2 O3 Ru'
_chemical_formula_sum            'C32 H40 N2 O3 Ru'
_chemical_formula_weight         601.75
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_measurement_temperature    149
_cell_length_a                   9.6299(6)
_cell_length_b                   14.408(1)
_cell_length_c                   21.2995(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.679(4)
_cell_angle_gamma                90
_cell_volume                     2940.7(3)
_cell_formula_units_Z            4
_exptl_crystal_description       blocks
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0542 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.9236.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.3591
_exptl_crystal_F_000             1251.5034
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_measurement_device_type  Bruker_Apex_II
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33894
_diffrn_reflns_theta_full        30.2799
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      149.69
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9952
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -11
_reflns_number_gt                7308
_reflns_number_total             8753
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.2743
_refine_diff_density_min         -1.3293
_refine_diff_density_rms         0.1129
_refine_ls_d_res_high            0.7048
_refine_ls_d_res_low             11.9156
_refine_ls_goodness_of_fit_ref   1.0395
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.0395
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+6.1128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0869
_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. Restrained distances
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b), C23(H23a,H23b), C22(H22a,H22b), C24(H24a,H24b)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C8(H8), C6(H6), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32)
3.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c), C19(H19a,H19b,H19c), C11(H11a,H11b,
 H11c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c)
;
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_refinement_flags_posn
Ru1 Ru 0.926368(16) 0.347338(12) 0.164505(8) 0.01623(5) Uani 1.000000 .
O1 O 1.0555(2) 0.24536(14) 0.15092(14) 0.0560(7) Uani 1.000000 .
O2 O 1.0970(2) 0.42765(14) 0.13018(9) 0.0383(5) Uani 1.000000 .
O3 O 0.8168(3) 0.44710(15) 0.12207(17) 0.0820(11) Uani 1.000000 .
N1 N 0.7001(2) 0.22773(15) 0.22051(9) 0.0253(4) Uani 1.000000 .
N2 N 0.7015(2) 0.22574(14) 0.11853(9) 0.0240(4) Uani 1.000000 .
C23 C 1.1991(4) 0.3627(4) 0.1122(2) 0.0886(18) Uani 1.000000 .
H23a H 1.1777(4) 0.3443(4) 0.0675(2) 0.106(2) Uiso 1.000000 R
H23b H 1.2934(4) 0.3907(4) 0.1174(2) 0.106(2) Uiso 1.000000 R
C22 C 1.1923(3) 0.2815(3) 0.1539(3) 0.0845(18) Uani 1.000000 .
H22a H 1.2232(3) 0.2997(3) 0.1978(3) 0.101(2) Uiso 1.000000 R
H22b H 1.2565(3) 0.2328(3) 0.1412(3) 0.101(2) Uiso 1.000000 R
C1 C 0.7651(2) 0.26419(16) 0.17260(10) 0.0215(4) Uani 1.000000 .
C3 C 0.5903(3) 0.1602(2) 0.20031(12) 0.0386(7) Uani 1.000000 .
H3a H 0.6134(3) 0.0978(2) 0.21792(12) 0.0463(8) Uiso 1.000000 R
H3b H 0.4990(3) 0.1799(2) 0.21340(12) 0.0463(8) Uiso 1.000000 R
C2 C 0.5889(3) 0.1604(2) 0.12920(12) 0.0385(7) Uani 1.000000 .
H2a H 0.4980(3) 0.1823(2) 0.10873(12) 0.0461(8) Uiso 1.000000 R
H2b H 0.6084(3) 0.0978(2) 0.11309(12) 0.0461(8) Uiso 1.000000 R
C13 C 0.7302(2) 0.24625(17) 0.05522(11) 0.0243(5) Uani 1.000000 .
C18 C 0.6583(3) 0.31834(19) 0.02260(12) 0.0303(5) Uani 1.000000 .
C21 C 0.5546(3) 0.3774(2) 0.05286(16) 0.0431(7) Uani 1.000000 .
H21a H 0.4947(16) 0.3376(3) 0.0760(9) 0.0646(10) Uiso 1.000000 GR
H21b H 0.6045(3) 0.4213(11) 0.0821(8) 0.0646(10) Uiso 1.000000 GR
H21c H 0.4972(16) 0.4118(12) 0.02015(18) 0.0646(10) Uiso 1.000000 GR
C17 C 0.6834(3) 0.3337(2) -0.04010(13) 0.0460(8) Uani 1.000000 .
H17 H 0.6364(3) 0.3834(2) -0.06251(13) 0.0552(10) Uiso 1.000000 R
C16 C 0.7734(4) 0.2797(3) -0.07061(13) 0.0552(10) Uani 1.000000 .
C20 C 0.7936(5) 0.2945(4) -0.13967(16) 0.094(2) Uani 1.000000 .
H20a H 0.739(4) 0.2483(19) -0.1654(2) 0.142(3) Uiso 1.000000 GR
H20b H 0.762(4) 0.3569(11) -0.1525(5) 0.142(3) Uiso 1.000000 GR
H20c H 0.8926(9) 0.288(3) -0.1457(4) 0.142(3) Uiso 1.000000 GR
C15 C 0.8414(3) 0.2079(3) -0.03713(16) 0.0531(10) Uani 1.000000 .
H15 H 0.9047(3) 0.1705(3) -0.05750(16) 0.0637(12) Uiso 1.000000 R
C14 C 0.8205(3) 0.1884(2) 0.02559(13) 0.0344(6) Uani 1.000000 .
C19 C 0.8888(3) 0.1064(2) 0.05948(18) 0.0513(9) Uani 1.000000 .
H19a H 0.944(2) 0.1275(3) 0.0980(6) 0.0770(13) Uiso 1.000000 GR
H19b H 0.8170(3) 0.0629(9) 0.0705(11) 0.0770(13) Uiso 1.000000 GR
H19c H 0.950(2) 0.0754(11) 0.0320(5) 0.0770(13) Uiso 1.000000 GR
C4 C 0.7168(2) 0.25245(16) 0.28589(10) 0.0220(4) Uani 1.000000 .
C9 C 0.8026(3) 0.2000(2) 0.32791(14) 0.0436(7) Uani 1.000000 .
C8 C 0.8156(4) 0.2262(2) 0.39131(14) 0.0481(8) Uani 1.000000 .
H8 H 0.8752(4) 0.1912(2) 0.42063(14) 0.0577(10) Uiso 1.000000 R
C7 C 0.7452(3) 0.30076(19) 0.41279(12) 0.0325(6) Uani 1.000000 .
C11 C 0.7636(4) 0.3289(3) 0.48148(14) 0.0550(9) Uani 1.000000 .
H11a H 0.773(3) 0.3965(3) 0.48461(14) 0.0825(14) Uiso 1.000000 GR
H11b H 0.6820(13) 0.3091(17) 0.5021(3) 0.0825(14) Uiso 1.000000 GR
H11c H 0.8476(16) 0.2993(15) 0.5023(3) 0.0825(14) Uiso 1.000000 GR
C6 C 0.6585(3) 0.3501(2) 0.36956(13) 0.0379(6) Uani 1.000000 .
H6 H 0.6082(3) 0.4015(2) 0.38385(13) 0.0455(7) Uiso 1.000000 R
C5 C 0.6418(3) 0.32752(19) 0.30579(12) 0.0335(6) Uani 1.000000 .
C10 C 0.5499(6) 0.3844(3) 0.25893(19) 0.0869(17) Uani 1.000000 .
H10a H 0.6061(9) 0.410(2) 0.2271(10) 0.130(3) Uiso 1.000000 GR
H10b H 0.476(2) 0.3449(7) 0.2383(13) 0.130(3) Uiso 1.000000 GR
H10c H 0.508(3) 0.4353(16) 0.2809(3) 0.130(3) Uiso 1.000000 GR
C12 C 0.8816(6) 0.1182(4) 0.3054(2) 0.117(3) Uani 1.000000 .
H12a H 0.8158(9) 0.0687(13) 0.292(2) 0.176(4) Uiso 1.000000 GR
H12b H 0.933(4) 0.1373(9) 0.2700(16) 0.176(4) Uiso 1.000000 GR
H12c H 0.948(4) 0.095(2) 0.3399(7) 0.176(4) Uiso 1.000000 GR
C26 C 0.9572(4) 0.3773(3) 0.24815(15) 0.0689(15) Uani 1.000000 .
C27 C 1.0622(2) 0.43226(18) 0.28679(11) 0.0278(5) Uani 1.000000 .
C28 C 1.0623(3) 0.4248(2) 0.35250(12) 0.0374(6) Uani 1.000000 .
H28 H 0.9962(3) 0.3851(2) 0.36917(12) 0.0448(7) Uiso 1.000000 R
C29 C 1.1553(3) 0.47322(19) 0.39359(12) 0.0346(6) Uani 1.000000 .
H29 H 1.1538(3) 0.46612(19) 0.43786(12) 0.0415(7) Uiso 1.000000 R
C30 C 1.2504(3) 0.5320(2) 0.37007(15) 0.0442(7) Uani 1.000000 .
H30 H 1.3147(3) 0.5659(2) 0.39799(15) 0.0530(9) Uiso 1.000000 R
C31 C 1.2517(3) 0.5412(2) 0.30544(15) 0.0439(7) Uani 1.000000 .
H31 H 1.3170(3) 0.5819(2) 0.28920(15) 0.0527(9) Uiso 1.000000 R
C32 C 1.1595(2) 0.49208(17) 0.26427(12) 0.0262(5) Uani 1.000000 .
H32 H 1.1625(2) 0.49914(17) 0.22008(12) 0.0314(6) Uiso 1.000000 R
C25 C 0.9009(8) 0.5215(3) 0.1069(3) 0.104(3) Uani 1.000000 .
C24 C 1.0282(8) 0.4856(3) 0.08151(17) 0.100(2) Uani 1.000000 .
H24a H 1.0897(8) 0.5374(3) 0.07144(17) 0.120(3) Uiso 1.000000 R
H24b H 1.0033(8) 0.4490(3) 0.04265(17) 0.120(3) Uiso 1.000000 R
H26 H 0.914(7) 0.355(4) 0.267(3) 0.14(2) Uiso 1.000000 .
H25a H 0.923(4) 0.558(3) 0.1417(18) 0.050(10) Uiso 1.000000 .
H25b H 0.847(7) 0.558(5) 0.076(3) 0.15(2) Uiso 1.000000 .


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 O1 1.9646(19) . ?
Ru1 O2 2.1937(17) . ?
Ru1 O3 1.951(2) . ?
Ru1 C1 1.983(2) . ?
Ru1 C26 1.829(3) . ?
Ru1 H26 2.19(6) . ?
O1 C22 1.412(4) . ?
O2 C23 1.436(5) . ?
O2 C24 1.440(5) . ?
O3 C25 1.400(6) . ?
N1 C1 1.354(3) . ?
N1 C3 1.471(3) . ?
N1 C4 1.431(3) . ?
N2 C1 1.367(3) . ?
N2 C2 1.470(3) . ?
N2 C13 1.434(3) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C22 1.475(7) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C2 1.513(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C13 C18 1.395(4) . ?
C13 C14 1.400(3) . ?
C18 C21 1.505(4) . ?
C18 C17 1.398(4) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.375(5) . ?
C16 C20 1.517(4) . ?
C16 C15 1.383(6) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.399(4) . ?
C14 C19 1.501(5) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C4 C9 1.382(4) . ?
C4 C5 1.390(3) . ?
C9 C8 1.396(4) . ?
C9 C12 1.505(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.372(4) . ?
C7 C11 1.512(4) . ?
C7 C6 1.378(4) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.391(4) . ?
C5 C10 1.509(4) . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C26 C27 1.470(4) . ?
C26 H26 0.68(6) . ?
C27 C28 1.404(3) . ?
C27 C32 1.393(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9500 . ?
C25 C24 1.481(9) . ?
C25 H25a 0.92(4) . ?
C25 H25b 0.96(7) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?

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
O2 Ru1 O1 80.77(9) . . ?
O3 Ru1 O1 143.49(14) . . ?
O3 Ru1 O2 81.11(11) . . ?
C1 Ru1 O1 94.22(9) . . ?
C1 Ru1 O2 165.24(8) . . ?
C1 Ru1 O3 95.35(10) . . ?
C26 Ru1 O1 106.0(2) . . ?
C26 Ru1 O2 98.36(10) . . ?
C26 Ru1 O3 107.8(2) . . ?
C26 Ru1 C1 96.37(11) . . ?
H26 Ru1 O1 106.4(17) . . ?
H26 Ru1 O2 114.8(16) . . ?
H26 Ru1 O3 110.0(17) . . ?
H26 Ru1 C1 79.9(16) . . ?
H26 Ru1 C26 16.5(16) . . ?
C22 O1 Ru1 108.62(18) . . ?
C23 O2 Ru1 107.5(2) . . ?
C24 O2 Ru1 103.8(3) . . ?
C24 O2 C23 117.6(4) . . ?
C25 O3 Ru1 111.9(3) . . ?
C3 N1 C1 114.13(19) . . ?
C4 N1 C1 128.38(19) . . ?
C4 N1 C3 117.25(18) . . ?
C2 N2 C1 113.88(19) . . ?
C13 N2 C1 126.65(19) . . ?
C13 N2 C2 119.41(18) . . ?
H23a C23 O2 110.4(2) . . ?
H23b C23 O2 110.43(16) . . ?
H23b C23 H23a 108.6 . . ?
C22 C23 O2 106.5(3) . . ?
C22 C23 H23a 110.4(2) . . ?
C22 C23 H23b 110.4(2) . . ?
C23 C22 O1 111.2(3) . . ?
H22a C22 O1 109.4(3) . . ?
H22a C22 C23 109.4(2) . . ?
H22b C22 O1 109.38(16) . . ?
H22b C22 C23 109.38(19) . . ?
H22b C22 H22a 108.0 . . ?
N1 C1 Ru1 136.38(16) . . ?
N2 C1 Ru1 117.45(15) . . ?
N2 C1 N1 106.02(18) . . ?
H3a C3 N1 111.15(15) . . ?
H3b C3 N1 111.15(15) . . ?
H3b C3 H3a 109.1 . . ?
C2 C3 N1 103.05(19) . . ?
C2 C3 H3a 111.15(18) . . ?
C2 C3 H3b 111.15(17) . . ?
C3 C2 N2 102.88(19) . . ?
H2a C2 N2 111.19(15) . . ?
H2a C2 C3 111.19(17) . . ?
H2b C2 N2 111.19(15) . . ?
H2b C2 C3 111.19(18) . . ?
H2b C2 H2a 109.1 . . ?
C18 C13 N2 119.3(2) . . ?
C14 C13 N2 119.2(2) . . ?
C14 C13 C18 121.3(2) . . ?
C21 C18 C13 121.7(2) . . ?
C17 C18 C13 118.0(3) . . ?
C17 C18 C21 120.3(3) . . ?
H21a C21 C18 109.5 . . ?
H21b C21 C18 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C18 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H17 C17 C18 118.7(2) . . ?
C16 C17 C18 122.6(3) . . ?
C16 C17 H17 118.7(2) . . ?
C20 C16 C17 121.7(4) . . ?
C15 C16 C17 117.9(3) . . ?
C15 C16 C20 120.4(4) . . ?
H20a C20 C16 109.5 . . ?
H20b C20 C16 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C16 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H15 C15 C16 118.75(18) . . ?
C14 C15 C16 122.5(3) . . ?
C14 C15 H15 118.7(2) . . ?
C15 C14 C13 117.7(3) . . ?
C19 C14 C13 120.9(3) . . ?
C19 C14 C15 121.3(3) . . ?
H19a C19 C14 109.5 . . ?
H19b C19 C14 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C14 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C9 C4 N1 119.8(2) . . ?
C5 C4 N1 118.6(2) . . ?
C5 C4 C9 121.6(2) . . ?
C8 C9 C4 118.0(3) . . ?
C12 C9 C4 120.7(3) . . ?
C12 C9 C8 121.3(3) . . ?
H8 C8 C9 118.84(17) . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.84(16) . . ?
C11 C7 C8 121.2(3) . . ?
C6 C7 C8 117.9(2) . . ?
C6 C7 C11 120.9(3) . . ?
H11a C11 C7 109.5 . . ?
H11b C11 C7 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C7 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H6 C6 C7 118.82(16) . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 H6 118.82(17) . . ?
C6 C5 C4 117.8(2) . . ?
C10 C5 C4 120.6(3) . . ?
C10 C5 C6 121.5(3) . . ?
H10a C10 C5 109.5 . . ?
H10b C10 C5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C27 C26 Ru1 135.2(2) . . ?
H26 C26 Ru1 114(5) . . ?
H26 C26 C27 111(5) . . ?
C28 C27 C26 116.7(2) . . ?
C32 C27 C26 126.1(2) . . ?
C32 C27 C28 117.2(2) . . ?
H28 C28 C27 118.98(15) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28 118.98(17) . . ?
H29 C29 C28 120.20(17) . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.20(16) . . ?
H30 C30 C29 120.26(16) . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.26(17) . . ?
H31 C31 C30 119.51(17) . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.51(17) . . ?
C31 C32 C27 120.7(2) . . ?
H32 C32 C27 119.64(14) . . ?
H32 C32 C31 119.64(17) . . ?
C24 C25 O3 109.6(4) . . ?
H25a C25 O3 110(2) . . ?
H25a C25 C24 111(2) . . ?
H25b C25 O3 107(4) . . ?
H25b C25 C24 111(4) . . ?
H25b C25 H25a 108(4) . . ?
C25 C24 O2 106.2(3) . . ?
H24a C24 O2 110.5(2) . . ?
H24a C24 C25 110.5(2) . . ?
H24b C24 O2 110.5(2) . . ?
H24b C24 C25 110.5(3) . . ?
H24b C24 H24a 108.7 . . ?
C26 H26 Ru1 50(4) . . ?

_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_AMM_Stephan_0m
_database_code_depnum_ccdc_archive 'CCDC 1413192'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C29 H47 B Cl3 O P Ru S2'
_chemical_formula_sum            'C29 H47 B Cl3 O P Ru S2'
_chemical_formula_weight         725.05
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_measurement_temperature    149
_cell_length_a                   17.7135(6)
_cell_length_b                   10.0800(3)
_cell_length_c                   19.4358(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.048(2)
_cell_angle_gamma                90
_cell_volume                     3280.29(19)
_cell_formula_units_Z            4
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8934.
The λ/2 correction factor is Not present.
;
_exptl_crystal_description       Blocks
_exptl_crystal_density_diffrn    1.4680
_exptl_crystal_F_000             1502.5812
_diffrn_measurement_device_type  Bruker_Apex_II
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50915
_diffrn_reflns_theta_full        33.5969
_diffrn_reflns_theta_max         33.60
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -27
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -16
_reflns_number_gt                10021
_reflns_number_total             12965
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.0755
_refine_diff_density_min         -0.7087
_refine_diff_density_rms         0.1325
_refine_ls_d_res_high            0.6422
_refine_ls_d_res_low             10.7510
_refine_ls_goodness_of_fit_ref   1.0170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     342
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.0170
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+0.6630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0725
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C7(H7a,H7b),
 C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C12(H12a,H12b), C13(H13a,H13b),
 C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C18(H18a,H18b), C19(H19a,H19b),
  C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
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_refinement_flags_posn
Ru1 Ru 0.137543(6) 0.008625(11) 0.362454(6) 0.01440(3) Uani 1.000000 .
Cl1 Cl 0.18699(2) 0.20314(4) 0.32031(2) 0.02388(8) Uani 1.000000 .
S2 S 0.12205(2) -0.20256(4) 0.40977(2) 0.01716(7) Uani 1.000000 .
Cl3 Cl 0.18421(3) -0.12209(5) 0.56676(2) 0.03491(10) Uani 1.000000 .
S1 S 0.26401(2) -0.01096(4) 0.46388(2) 0.02101(7) Uani 1.000000 .
Cl2 Cl 0.28917(2) -0.31062(4) 0.51569(2) 0.03062(9) Uani 1.000000 .
P1 P 0.02358(2) 0.01346(4) 0.25653(2) 0.01363(7) Uani 1.000000 .
O1 O 0.21838(6) -0.12443(11) 0.31525(6) 0.0209(2) Uani 1.000000 .
C1 C 0.33512(9) -0.06553(19) 0.41900(9) 0.0264(3) Uani 1.000000 .
H1a H 0.38136(9) -0.00433(19) 0.43230(9) 0.0317(4) Uiso 1.000000 R
H1b H 0.35506(9) -0.15503(19) 0.43697(9) 0.0317(4) Uiso 1.000000 R
C2 C 0.29828(9) -0.06980(19) 0.33658(9) 0.0262(3) Uani 1.000000 .
H2a H 0.33199(9) -0.12485(19) 0.31601(9) 0.0315(4) Uiso 1.000000 R
H2b H 0.29630(9) 0.02104(19) 0.31671(9) 0.0315(4) Uiso 1.000000 R
C3 C 0.22074(10) -0.26617(17) 0.32696(9) 0.0247(3) Uani 1.000000 .
H3a H 0.22111(10) -0.31211(17) 0.28206(9) 0.0296(4) Uiso 1.000000 R
H3b H 0.27054(10) -0.28973(17) 0.36636(9) 0.0296(4) Uiso 1.000000 R
C4 C 0.14960(9) -0.31254(16) 0.34730(9) 0.0227(3) Uani 1.000000 .
H4a H 0.16154(9) -0.40146(16) 0.36988(9) 0.0272(4) Uiso 1.000000 R
H4b H 0.10321(9) -0.32176(16) 0.30229(9) 0.0272(4) Uiso 1.000000 R
C5 C 0.05312(9) -0.07620(15) 0.18494(8) 0.0178(3) Uani 1.000000 .
H5 H 0.08876(9) -0.14932(15) 0.21186(8) 0.0214(3) Uiso 1.000000 R
C6 C -0.01041(10) -0.14635(17) 0.12265(9) 0.0252(3) Uani 1.000000 .
H6a H -0.04523(10) -0.20051(17) 0.14239(9) 0.0303(4) Uiso 1.000000 R
H6b H -0.04409(10) -0.07974(17) 0.08898(9) 0.0303(4) Uiso 1.000000 R
C7 C 0.03064(11) -0.2360(2) 0.08128(10) 0.0329(4) Uani 1.000000 .
H7a H 0.06093(11) -0.3066(2) 0.11428(10) 0.0395(5) Uiso 1.000000 R
H7b H -0.01049(11) -0.2792(2) 0.04008(10) 0.0395(5) Uiso 1.000000 R
C8 C 0.08763(12) -0.1564(2) 0.05228(10) 0.0372(4) Uani 1.000000 .
H8a H 0.11685(12) -0.2180(2) 0.03034(10) 0.0446(5) Uiso 1.000000 R
H8b H 0.05614(12) -0.0954(2) 0.01362(10) 0.0446(5) Uiso 1.000000 R
C9 C 0.14717(11) -0.07676(19) 0.11162(10) 0.0319(4) Uani 1.000000 .
H9a H 0.18503(11) -0.13820(19) 0.14558(10) 0.0383(5) Uiso 1.000000 R
H9b H 0.17815(11) -0.01892(19) 0.08949(10) 0.0383(5) Uiso 1.000000 R
C10 C 0.10673(10) 0.00862(16) 0.15410(9) 0.0231(3) Uani 1.000000 .
H10a H 0.07408(10) 0.07781(16) 0.12168(9) 0.0277(4) Uiso 1.000000 R
H10b H 0.14791(10) 0.05345(16) 0.19455(9) 0.0277(4) Uiso 1.000000 R
C11 C -0.07338(8) -0.06484(15) 0.25047(8) 0.0164(3) Uani 1.000000 .
H11 H -0.10532(8) -0.06755(15) 0.19752(8) 0.0197(3) Uiso 1.000000 R
C12 C -0.06478(8) -0.20909(15) 0.27666(9) 0.0196(3) Uani 1.000000 .
H12a H -0.03182(8) -0.25859(15) 0.25286(9) 0.0235(3) Uiso 1.000000 R
H12b H -0.03715(8) -0.21158(15) 0.32989(9) 0.0235(3) Uiso 1.000000 R
C13 C -0.14648(9) -0.27561(16) 0.25894(10) 0.0258(3) Uani 1.000000 .
H13a H -0.17154(9) -0.28173(16) 0.20546(10) 0.0310(4) Uiso 1.000000 R
H13b H -0.13948(9) -0.36688(16) 0.27885(10) 0.0310(4) Uiso 1.000000 R
C14 C -0.20148(9) -0.19831(17) 0.29082(10) 0.0275(4) Uani 1.000000 .
H14a H -0.25537(9) -0.23871(17) 0.27411(10) 0.0330(4) Uiso 1.000000 R
H14b H -0.18069(9) -0.20407(17) 0.34459(10) 0.0330(4) Uiso 1.000000 R
C15 C -0.20751(9) -0.05316(16) 0.26792(10) 0.0234(3) Uani 1.000000 .
H15a H -0.23445(9) -0.04668(16) 0.21469(10) 0.0281(4) Uiso 1.000000 R
H15b H -0.24021(9) -0.00446(16) 0.29229(10) 0.0281(4) Uiso 1.000000 R
C16 C -0.12463(9) 0.01059(15) 0.28792(9) 0.0210(3) Uani 1.000000 .
H16a H -0.09845(9) 0.00811(15) 0.34136(9) 0.0252(3) Uiso 1.000000 R
H16b H -0.12986(9) 0.10454(15) 0.27221(9) 0.0252(3) Uiso 1.000000 R
C17 C -0.00261(9) 0.18377(14) 0.21968(8) 0.0172(3) Uani 1.000000 .
H17 H 0.04377(9) 0.21261(14) 0.20473(8) 0.0206(3) Uiso 1.000000 R
C18 C -0.07513(10) 0.19365(16) 0.15001(9) 0.0232(3) Uani 1.000000 .
H18a H -0.07025(10) 0.12715(16) 0.11421(9) 0.0278(4) Uiso 1.000000 R
H18b H -0.12455(10) 0.17442(16) 0.16143(9) 0.0278(4) Uiso 1.000000 R
C19 C -0.08021(12) 0.33301(18) 0.11731(10) 0.0328(4) Uani 1.000000 .
H19a H -0.03306(12) 0.34840(18) 0.10166(10) 0.0394(5) Uiso 1.000000 R
H19b H -0.12852(12) 0.33921(18) 0.07375(10) 0.0394(5) Uiso 1.000000 R
C20 C -0.08356(12) 0.43986(18) 0.17164(10) 0.0335(4) Uani 1.000000 .
H20a H -0.08235(12) 0.52843(18) 0.15000(10) 0.0402(5) Uiso 1.000000 R
H20b H -0.13432(12) 0.43192(18) 0.18234(10) 0.0402(5) Uiso 1.000000 R
C21 C -0.01348(11) 0.42747(16) 0.24230(10) 0.0267(3) Uani 1.000000 .
H21a H 0.03686(11) 0.44695(16) 0.23254(10) 0.0320(4) Uiso 1.000000 R
H21b H -0.01951(11) 0.49370(16) 0.27775(10) 0.0320(4) Uiso 1.000000 R
C22 C -0.00862(9) 0.28876(15) 0.27517(9) 0.0207(3) Uani 1.000000 .
H22a H -0.05673(9) 0.27184(15) 0.28913(9) 0.0248(3) Uiso 1.000000 R
H22b H 0.03877(9) 0.28280(15) 0.31957(9) 0.0248(3) Uiso 1.000000 R
C23 C 0.08152(9) 0.09052(15) 0.41731(8) 0.0187(3) Uani 1.000000 .
H23 H 0.03160(9) 0.05004(15) 0.41242(8) 0.0224(3) Uiso 1.000000 R
C24 C 0.09963(9) 0.20465(15) 0.46622(8) 0.0211(3) Uani 1.000000 .
C25 C 0.04136(10) 0.24632(17) 0.49654(9) 0.0249(3) Uani 1.000000 .
H25 H -0.00639(10) 0.19636(17) 0.48737(9) 0.0298(4) Uiso 1.000000 R
C26 C 0.05265(12) 0.35896(18) 0.53947(10) 0.0330(4) Uani 1.000000 .
H26 H 0.01240(12) 0.38663(18) 0.55881(10) 0.0396(5) Uiso 1.000000 R
C27 C 0.12280(13) 0.43153(18) 0.55428(10) 0.0364(4) Uani 1.000000 .
H27 H 0.13033(13) 0.50930(18) 0.58336(10) 0.0437(5) Uiso 1.000000 R
C28 C 0.18189(12) 0.39035(18) 0.52658(10) 0.0336(4) Uani 1.000000 .
H28 H 0.23037(12) 0.43891(18) 0.53779(10) 0.0404(5) Uiso 1.000000 R
C29 C 0.17060(10) 0.27877(17) 0.48262(9) 0.0263(3) Uani 1.000000 .
H29 H 0.21116(10) 0.25215(17) 0.46342(9) 0.0315(4) Uiso 1.000000 R
B1 B 0.21930(10) -0.17116(19) 0.49129(10) 0.0215(3) Uani 1.000000 .


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 2.3982(4) . ?
Ru1 S2 2.3700(4) . ?
Ru1 S1 2.4618(4) . ?
Ru1 P1 2.3671(4) . ?
Ru1 O1 2.3555(10) . ?
Ru1 C23 1.8692(14) . ?
S2 C4 1.8241(16) . ?
S2 B1 1.9485(18) . ?
Cl3 B1 1.8377(18) . ?
S1 C1 1.8349(17) . ?
S1 B1 1.9479(19) . ?
Cl2 B1 1.8302(19) . ?
P1 C5 1.8713(14) . ?
P1 C11 1.8586(14) . ?
P1 C17 1.8596(15) . ?
O1 C2 1.4475(19) . ?
O1 C3 1.445(2) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.520(2) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.513(2) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5 1.0000 . ?
C5 C6 1.531(2) . ?
C5 C10 1.537(2) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.541(2) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C8 1.534(3) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.514(3) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C9 C10 1.524(2) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.532(2) . ?
C11 C16 1.537(2) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.529(2) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.528(2) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.523(2) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.532(2) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17 1.0000 . ?
C17 C18 1.536(2) . ?
C17 C22 1.539(2) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C18 C19 1.532(2) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.523(3) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C21 1.526(3) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.528(2) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.460(2) . ?
C24 C25 1.409(2) . ?
C24 C29 1.407(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?

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
S2 Ru1 Cl1 165.543(14) . . ?
S1 Ru1 Cl1 90.042(13) . . ?
S1 Ru1 S2 78.907(13) . . ?
P1 Ru1 Cl1 89.369(13) . . ?
P1 Ru1 S2 100.491(13) . . ?
P1 Ru1 S1 173.179(13) . . ?
O1 Ru1 Cl1 89.79(3) . . ?
O1 Ru1 S2 78.57(3) . . ?
O1 Ru1 S1 75.89(3) . . ?
O1 Ru1 P1 97.31(3) . . ?
C23 Ru1 Cl1 98.91(5) . . ?
C23 Ru1 S2 91.44(5) . . ?
C23 Ru1 S1 95.30(5) . . ?
C23 Ru1 P1 91.50(5) . . ?
C23 Ru1 O1 167.70(5) . . ?
C4 S2 Ru1 101.40(5) . . ?
B1 S2 Ru1 89.20(6) . . ?
B1 S2 C4 106.41(7) . . ?
C1 S1 Ru1 103.29(5) . . ?
B1 S1 Ru1 86.59(5) . . ?
B1 S1 C1 106.56(8) . . ?
C5 P1 Ru1 105.71(5) . . ?
C11 P1 Ru1 123.67(5) . . ?
C11 P1 C5 102.98(7) . . ?
C17 P1 Ru1 112.87(5) . . ?
C17 P1 C5 104.75(7) . . ?
C17 P1 C11 104.98(7) . . ?
C2 O1 Ru1 109.49(9) . . ?
C3 O1 Ru1 119.44(9) . . ?
C3 O1 C2 110.83(12) . . ?
H1a C1 S1 109.08(6) . . ?
H1b C1 S1 109.08(6) . . ?
H1b C1 H1a 107.8 . . ?
C2 C1 S1 112.59(11) . . ?
C2 C1 H1a 109.08(9) . . ?
C2 C1 H1b 109.08(10) . . ?
C1 C2 O1 110.85(12) . . ?
H2a C2 O1 109.47(8) . . ?
H2a C2 C1 109.47(9) . . ?
H2b C2 O1 109.47(8) . . ?
H2b C2 C1 109.47(10) . . ?
H2b C2 H2a 108.1 . . ?
H3a C3 O1 109.37(8) . . ?
H3b C3 O1 109.37(8) . . ?
H3b C3 H3a 108.0 . . ?
C4 C3 O1 111.28(12) . . ?
C4 C3 H3a 109.37(9) . . ?
C4 C3 H3b 109.37(9) . . ?
C3 C4 S2 114.38(11) . . ?
H4a C4 S2 108.67(5) . . ?
H4a C4 C3 108.67(9) . . ?
H4b C4 S2 108.67(5) . . ?
H4b C4 C3 108.67(9) . . ?
H4b C4 H4a 107.6 . . ?
H5 C5 P1 104.42(5) . . ?
C6 C5 P1 119.96(10) . . ?
C6 C5 H5 104.42(9) . . ?
C10 C5 P1 112.30(10) . . ?
C10 C5 H5 104.42(8) . . ?
C10 C5 C6 109.68(13) . . ?
H6a C6 C5 109.78(8) . . ?
H6b C6 C5 109.78(9) . . ?
H6b C6 H6a 108.2 . . ?
C7 C6 C5 109.48(13) . . ?
C7 C6 H6a 109.78(10) . . ?
C7 C6 H6b 109.78(10) . . ?
H7a C7 C6 109.36(10) . . ?
H7b C7 C6 109.36(9) . . ?
H7b C7 H7a 108.0 . . ?
C8 C7 C6 111.32(15) . . ?
C8 C7 H7a 109.36(11) . . ?
C8 C7 H7b 109.36(10) . . ?
H8a C8 C7 109.19(10) . . ?
H8b C8 C7 109.19(11) . . ?
H8b C8 H8a 107.9 . . ?
C9 C8 C7 112.08(15) . . ?
C9 C8 H8a 109.19(9) . . ?
C9 C8 H8b 109.19(11) . . ?
H9a C9 C8 109.16(11) . . ?
H9b C9 C8 109.16(10) . . ?
H9b C9 H9a 107.9 . . ?
C10 C9 C8 112.23(15) . . ?
C10 C9 H9a 109.16(10) . . ?
C10 C9 H9b 109.16(9) . . ?
C9 C10 C5 110.89(14) . . ?
H10a C10 C5 109.46(8) . . ?
H10a C10 C9 109.46(10) . . ?
H10b C10 C5 109.46(8) . . ?
H10b C10 C9 109.46(10) . . ?
H10b C10 H10a 108.0 . . ?
H11 C11 P1 106.11(5) . . ?
C12 C11 P1 113.11(9) . . ?
C12 C11 H11 106.11(8) . . ?
C16 C11 P1 115.86(10) . . ?
C16 C11 H11 106.11(8) . . ?
C16 C11 C12 108.80(12) . . ?
H12a C12 C11 109.45(8) . . ?
H12b C12 C11 109.45(8) . . ?
H12b C12 H12a 108.0 . . ?
C13 C12 C11 110.94(12) . . ?
C13 C12 H12a 109.45(9) . . ?
C13 C12 H12b 109.45(9) . . ?
H13a C13 C12 109.32(9) . . ?
H13b C13 C12 109.32(9) . . ?
H13b C13 H13a 108.0 . . ?
C14 C13 C12 111.53(13) . . ?
C14 C13 H13a 109.32(10) . . ?
C14 C13 H13b 109.32(9) . . ?
H14a C14 C13 109.35(9) . . ?
H14b C14 C13 109.35(10) . . ?
H14b C14 H14a 108.0 . . ?
C15 C14 C13 111.39(13) . . ?
C15 C14 H14a 109.35(8) . . ?
C15 C14 H14b 109.35(10) . . ?
H15a C15 C14 109.43(10) . . ?
H15b C15 C14 109.43(9) . . ?
H15b C15 H15a 108.0 . . ?
C16 C15 C14 111.04(13) . . ?
C16 C15 H15a 109.43(9) . . ?
C16 C15 H15b 109.43(8) . . ?
C15 C16 C11 109.73(12) . . ?
H16a C16 C11 109.72(8) . . ?
H16a C16 C15 109.72(9) . . ?
H16b C16 C11 109.72(8) . . ?
H16b C16 C15 109.72(9) . . ?
H16b C16 H16a 108.2 . . ?
H17 C17 P1 104.77(5) . . ?
C18 C17 P1 115.54(11) . . ?
C18 C17 H17 104.77(8) . . ?
C22 C17 P1 115.50(10) . . ?
C22 C17 H17 104.77(8) . . ?
C22 C17 C18 110.12(12) . . ?
H18a C18 C17 109.63(8) . . ?
H18b C18 C17 109.63(8) . . ?
H18b C18 H18a 108.1 . . ?
C19 C18 C17 110.13(14) . . ?
C19 C18 H18a 109.63(9) . . ?
C19 C18 H18b 109.63(10) . . ?
H19a C19 C18 109.26(10) . . ?
H19b C19 C18 109.26(10) . . ?
H19b C19 H19a 107.9 . . ?
C20 C19 C18 111.78(14) . . ?
C20 C19 H19a 109.26(11) . . ?
C20 C19 H19b 109.26(10) . . ?
H20a C20 C19 109.39(10) . . ?
H20b C20 C19 109.39(11) . . ?
H20b C20 H20a 108.0 . . ?
C21 C20 C19 111.20(14) . . ?
C21 C20 H20a 109.39(10) . . ?
C21 C20 H20b 109.39(10) . . ?
H21a C21 C20 109.28(10) . . ?
H21b C21 C20 109.28(9) . . ?
H21b C21 H21a 107.9 . . ?
C22 C21 C20 111.68(14) . . ?
C22 C21 H21a 109.28(9) . . ?
C22 C21 H21b 109.28(9) . . ?
C21 C22 C17 110.09(13) . . ?
H22a C22 C17 109.64(8) . . ?
H22a C22 C21 109.64(9) . . ?
H22b C22 C17 109.64(8) . . ?
H22b C22 C21 109.64(9) . . ?
H22b C22 H22a 108.2 . . ?
H23 C23 Ru1 113.78(5) . . ?
C24 C23 Ru1 132.43(11) . . ?
C24 C23 H23 113.78(8) . . ?
C25 C24 C23 118.16(14) . . ?
C29 C24 C23 123.81(14) . . ?
C29 C24 C25 117.99(15) . . ?
H25 C25 C24 119.50(10) . . ?
C26 C25 C24 121.00(16) . . ?
C26 C25 H25 119.50(11) . . ?
H26 C26 C25 119.98(11) . . ?
C27 C26 C25 120.03(17) . . ?
C27 C26 H26 119.98(11) . . ?
H27 C27 C26 120.03(11) . . ?
C28 C27 C26 119.95(17) . . ?
C28 C27 H27 120.03(11) . . ?
H28 C28 C27 119.79(11) . . ?
C29 C28 C27 120.42(18) . . ?
C29 C28 H28 119.79(11) . . ?
C28 C29 C24 120.59(16) . . ?
H29 C29 C24 119.71(9) . . ?
H29 C29 C28 119.71(11) . . ?
Cl3 B1 S2 104.67(8) . . ?
S1 B1 S2 104.04(8) . . ?
S1 B1 Cl3 105.59(9) . . ?
Cl2 B1 S2 115.44(10) . . ?
Cl2 B1 Cl3 112.10(9) . . ?
Cl2 B1 S1 114.00(9) . . ?

_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_AMM015_0m
_database_code_depnum_ccdc_archive 'CCDC 1413193'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C32 H40 B Cl3 N2 Ru S3, 0.5(C Cl2)'
_chemical_formula_sum            'C32.5 H40 B Cl4 N2 Ru S3'
_chemical_formula_weight         808.59
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_measurement_temperature    149
_cell_length_a                   34.498(3)
_cell_length_b                   10.7156(10)
_cell_length_c                   23.057(2)
_cell_angle_alpha                90
_cell_angle_beta                 124.733(4)
_cell_angle_gamma                90
_cell_volume                     7004.7(12)
_cell_formula_units_Z            8
_exptl_crystal_description       blocks
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.5333
_exptl_crystal_F_000             3310.5309
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.201
_diffrn_measurement_device_type  Bruker_Apex_II
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45387
_diffrn_reflns_theta_full        32.0467
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              42
_reflns_limit_h_min              -51
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                9426
_reflns_number_total             12148
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.0118
_refine_diff_density_min         -1.0537
_refine_diff_density_rms         0.1479
_refine_ls_d_res_high            0.6697
_refine_ls_d_res_low             10.0235
_refine_ls_goodness_of_fit_ref   1.0236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     415
_refine_ls_number_reflns         12148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.0235
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+7.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0846
_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. Restrained distances
 c35-Cl4 = c35-Cl5
 1.7 with sigma of 0.01
3. Others
 Fixed Sof: Cl4(0.5) Cl5(0.5) c35(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C16(H16a,H16b), C17(H17a,
 H17b)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C22(H22), C25(H25), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34)
4.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C21(H21a,H21b,
 H21c), C24(H24a,H24b,H24c), C27(H27a,H27b,H27c)
;
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_refinement_flags_posn
Ru1 Ru 0.855599(5) 0.616135(14) 0.402437(7) 0.01320(4) Uani 1.000000 .
Cl0a Cl 0.771148(15) 0.65651(5) 0.32637(2) 0.01998(9) Uani 1.000000 .
Cl2 Cl 0.932850(17) 0.33490(5) 0.54416(2) 0.02375(10) Uani 1.000000 .
Cl3 Cl 0.942446(16) 0.26739(5) 0.42494(3) 0.02234(10) Uani 1.000000 .
S1 S 0.934273(15) 0.55021(4) 0.45759(2) 0.01631(9) Uani 1.000000 .
S2 S 0.847943(16) 0.58332(5) 0.28933(2) 0.01676(9) Uani 1.000000 .
S3 S 0.846835(15) 0.38374(4) 0.39497(2) 0.01579(9) Uani 1.000000 .
N1 N 0.86047(7) 0.88450(16) 0.45419(9) 0.0236(4) Uani 1.000000 .
N2 N 0.86174(6) 0.88648(15) 0.36102(9) 0.0175(3) Uani 1.000000 .
C1 C 0.82894(7) 0.33610(19) 0.30682(10) 0.0189(4) Uani 1.000000 .
H1a H 0.85610(7) 0.29624(19) 0.31036(10) 0.0227(4) Uiso 1.000000 R
H1b H 0.80355(7) 0.27304(19) 0.28834(10) 0.0227(4) Uiso 1.000000 R
C2 C 0.81151(7) 0.44410(19) 0.25493(10) 0.0194(4) Uani 1.000000 .
H2a H 0.77915(7) 0.46610(19) 0.23983(10) 0.0233(5) Uiso 1.000000 R
H2b H 0.80974(7) 0.41600(19) 0.21258(10) 0.0233(5) Uiso 1.000000 R
C3 C 0.90550(7) 0.5241(2) 0.31527(10) 0.0208(4) Uani 1.000000 .
H3a H 0.90379(7) 0.4320(2) 0.31109(10) 0.0250(5) Uiso 1.000000 R
H3b H 0.91238(7) 0.5566(2) 0.28184(10) 0.0250(5) Uiso 1.000000 R
C4 C 0.94605(6) 0.55901(19) 0.38990(10) 0.0191(4) Uani 1.000000 .
H4a H 0.95592(6) 0.64536(19) 0.38904(10) 0.0230(5) Uiso 1.000000 R
H4b H 0.97304(6) 0.50356(19) 0.40409(10) 0.0230(5) Uiso 1.000000 R
C5 C 0.86328(6) 0.80941(18) 0.40932(9) 0.0162(4) Uani 1.000000 .
C7 C 0.87663(7) 0.86479(17) 0.31485(10) 0.0168(4) Uani 1.000000 .
C8 C 0.84266(7) 0.85610(18) 0.24165(10) 0.0198(4) Uani 1.000000 .
C9 C 0.85859(8) 0.8465(2) 0.19814(11) 0.0239(4) Uani 1.000000 .
H9 H 0.83602(8) 0.8408(2) 0.14856(11) 0.0287(5) Uiso 1.000000 R
C10 C 0.90628(8) 0.8451(2) 0.22462(12) 0.0257(4) Uani 1.000000 .
C11 C 0.93899(8) 0.8573(2) 0.29736(12) 0.0248(4) Uani 1.000000 .
H11 H 0.97170(8) 0.8570(2) 0.31629(12) 0.0298(5) Uiso 1.000000 R
C12 C 0.92484(7) 0.86986(18) 0.34314(11) 0.0201(4) Uani 1.000000 .
C13 C 0.96096(7) 0.8924(2) 0.42075(11) 0.0268(5) Uani 1.000000 .
H13a H 0.99270(7) 0.8825(15) 0.43160(19) 0.0402(7) Uiso 1.000000 GR
H13b H 0.9573(4) 0.9773(5) 0.4329(2) 0.0402(7) Uiso 1.000000 GR
H13c H 0.9563(4) 0.8321(10) 0.44826(11) 0.0402(7) Uiso 1.000000 GR
C14 C 0.92188(10) 0.8308(3) 0.17550(14) 0.0387(6) Uani 1.000000 .
H14a H 0.9156(6) 0.7454(6) 0.1571(8) 0.0580(9) Uiso 1.000000 GR
H14b H 0.9044(5) 0.8897(13) 0.1362(5) 0.0580(9) Uiso 1.000000 GR
H14c H 0.95575(17) 0.8480(17) 0.2014(3) 0.0580(9) Uiso 1.000000 GR
C15 C 0.79095(7) 0.8553(2) 0.21120(11) 0.0252(4) Uani 1.000000 .
H15a H 0.78558(9) 0.8095(13) 0.2428(4) 0.0378(7) Uiso 1.000000 GR
H15b H 0.77973(14) 0.9413(2) 0.2060(8) 0.0378(7) Uiso 1.000000 GR
H15c H 0.77375(9) 0.8145(13) 0.1649(4) 0.0378(7) Uiso 1.000000 GR
C16 C 0.85136(8) 1.01770(19) 0.36711(12) 0.0255(4) Uani 1.000000 .
H16a H 0.87294(8) 1.07567(19) 0.36516(12) 0.0306(5) Uiso 1.000000 R
H16b H 0.81835(8) 1.03975(19) 0.32943(12) 0.0306(5) Uiso 1.000000 R
C17 C 0.85973(11) 1.0195(2) 0.43947(14) 0.0367(6) Uani 1.000000 .
H17a H 0.83388(11) 1.0630(2) 0.43804(14) 0.0441(7) Uiso 1.000000 R
H17b H 0.89012(11) 1.0599(2) 0.47509(14) 0.0441(7) Uiso 1.000000 R
C19 C 0.86521(8) 0.85663(19) 0.51911(11) 0.0234(4) Uani 1.000000 .
C20 C 0.82450(8) 0.8533(2) 0.51887(12) 0.0272(5) Uani 1.000000 .
C21 C 0.77645(9) 0.8579(3) 0.45143(14) 0.0405(6) Uani 1.000000 .
H21a H 0.75259(9) 0.8576(18) 0.46186(15) 0.0608(9) Uiso 1.000000 GR
H21b H 0.7733(2) 0.9342(9) 0.4256(5) 0.0608(9) Uiso 1.000000 GR
H21c H 0.7719(3) 0.7849(9) 0.4226(4) 0.0608(9) Uiso 1.000000 GR
C22 C 0.83016(9) 0.8411(2) 0.58376(13) 0.0316(5) Uani 1.000000 .
H22 H 0.80294(9) 0.8384(2) 0.58455(13) 0.0379(6) Uiso 1.000000 R
C23 C 0.87443(10) 0.8327(2) 0.64701(13) 0.0323(5) Uani 1.000000 .
C24 C 0.87930(12) 0.8175(3) 0.71613(14) 0.0456(7) Uani 1.000000 .
H24a H 0.84798(13) 0.820(2) 0.7074(2) 0.0684(11) Uiso 1.000000 GR
H24b H 0.8944(7) 0.7373(9) 0.7376(6) 0.0684(11) Uiso 1.000000 GR
H24c H 0.8986(6) 0.8855(11) 0.7482(4) 0.0684(11) Uiso 1.000000 GR
C25 C 0.91381(9) 0.8377(2) 0.64504(12) 0.0336(5) Uani 1.000000 .
H25 H 0.94421(9) 0.8318(2) 0.68807(12) 0.0403(6) Uiso 1.000000 R
C26 C 0.91035(9) 0.8509(2) 0.58212(12) 0.0290(5) Uani 1.000000 .
C27 C 0.95405(9) 0.8566(3) 0.58211(14) 0.0426(7) Uani 1.000000 .
H27a H 0.9549(4) 0.7840(10) 0.5570(9) 0.0639(10) Uiso 1.000000 GR
H27b H 0.9536(3) 0.9332(9) 0.5585(9) 0.0639(10) Uiso 1.000000 GR
H27c H 0.98210(9) 0.8563(19) 0.63086(14) 0.0639(10) Uiso 1.000000 GR
C28 C 0.86630(7) 0.60137(18) 0.49293(10) 0.0185(4) Uani 1.000000 .
C29 C 0.84019(7) 0.53713(18) 0.51655(10) 0.0184(4) Uani 1.000000 .
C30 C 0.86199(8) 0.5181(2) 0.58933(11) 0.0243(4) Uani 1.000000 .
H30 H 0.89247(8) 0.5519(2) 0.62210(11) 0.0292(5) Uiso 1.000000 R
C31 C 0.83987(8) 0.4509(2) 0.61410(11) 0.0283(5) Uani 1.000000 .
H31 H 0.85529(8) 0.4386(2) 0.66338(11) 0.0339(6) Uiso 1.000000 R
C32 C 0.79525(8) 0.4017(2) 0.56696(12) 0.0281(5) Uani 1.000000 .
H32 H 0.78017(8) 0.3549(2) 0.58379(12) 0.0337(6) Uiso 1.000000 R
C33 C 0.77272(8) 0.4210(2) 0.49504(12) 0.0272(5) Uani 1.000000 .
H33 H 0.74206(8) 0.3878(2) 0.46272(12) 0.0326(5) Uiso 1.000000 R
C34 C 0.79460(7) 0.48834(19) 0.47012(11) 0.0215(4) Uani 1.000000 .
H34 H 0.77854(7) 0.50177(19) 0.42081(11) 0.0258(5) Uiso 1.000000 R
B1 B 0.91590(7) 0.3769(2) 0.45471(11) 0.0179(4) Uani 1.000000 .
H28 H 0.8992(8) 0.627(2) 0.5337(12) 0.022(6) Uiso 1.000000 .
Cl4 Cl 0.0036(3) 0.5093(10) 0.2178(4) 0.294(5) Uani 0.500000 D
Cl5 Cl -0.00423(9) 0.3900(2) 0.31249(13) 0.0826(6) Uani 0.500000 D
c35 C 0.0003(2) 0.5283(6) 0.2903(3) 0.0378(16) Uani 0.500000 D


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 Cl0a 2.4349(5) . ?
Ru1 S1 2.3558(5) . ?
Ru1 S2 2.4919(6) . ?
Ru1 S3 2.5027(5) . ?
Ru1 C5 2.0825(19) . ?
Ru1 C28 1.907(2) . ?
Cl2 B1 1.850(2) . ?
Cl3 B1 1.845(2) . ?
S1 C4 1.826(2) . ?
S1 B1 1.951(2) . ?
S2 C2 1.816(2) . ?
S2 C3 1.830(2) . ?
S3 C1 1.8283(19) . ?
S3 B1 1.959(2) . ?
N1 C5 1.357(3) . ?
N1 C17 1.483(3) . ?
N1 C19 1.441(3) . ?
N2 C5 1.363(2) . ?
N2 C7 1.440(2) . ?
N2 C16 1.477(3) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.521(3) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.521(3) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C7 C8 1.406(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.395(3) . ?
C8 C15 1.499(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 C11 1.395(3) . ?
C10 C14 1.513(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(3) . ?
C12 C13 1.507(3) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C17 1.523(3) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C19 C20 1.402(3) . ?
C19 C26 1.401(3) . ?
C20 C21 1.494(3) . ?
C20 C22 1.400(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 C24 1.513(3) . ?
C23 C25 1.386(4) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C26 C27 1.509(3) . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C28 C29 1.463(3) . ?
C28 H28 1.02(2) . ?
C29 C30 1.409(3) . ?
C29 C34 1.405(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9500 . ?
Cl4 Cl4 1.643(13) 2 ?
Cl4 Cl5 1.462(9) 2 ?
Cl4 c35 1.754(5) . ?
Cl4 c35 0.257(14) 2 ?
Cl5 c35 1.604(7) . ?
c35 c35 1.849(10) 2 ?

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
S1 Ru1 Cl0a 168.474(18) . . ?
S2 Ru1 Cl0a 84.342(16) . . ?
S2 Ru1 S1 85.709(16) . . ?
S3 Ru1 Cl0a 94.543(16) . . ?
S3 Ru1 S1 78.206(16) . . ?
S3 Ru1 S2 81.427(16) . . ?
C5 Ru1 Cl0a 85.77(5) . . ?
C5 Ru1 S1 101.52(5) . . ?
C5 Ru1 S2 98.81(5) . . ?
C5 Ru1 S3 179.63(5) . . ?
C28 Ru1 Cl0a 102.07(6) . . ?
C28 Ru1 S1 86.52(6) . . ?
C28 Ru1 S2 166.48(6) . . ?
C28 Ru1 S3 86.17(6) . . ?
C28 Ru1 C5 93.57(8) . . ?
C4 S1 Ru1 105.79(6) . . ?
B1 S1 Ru1 90.86(6) . . ?
B1 S1 C4 104.26(10) . . ?
C2 S2 Ru1 101.96(7) . . ?
C3 S2 Ru1 104.99(7) . . ?
C3 S2 C2 102.13(10) . . ?
C1 S3 Ru1 107.78(7) . . ?
B1 S3 Ru1 86.44(7) . . ?
B1 S3 C1 106.04(9) . . ?
C17 N1 C5 113.79(17) . . ?
C19 N1 C5 130.82(17) . . ?
C19 N1 C17 114.64(16) . . ?
C7 N2 C5 129.93(16) . . ?
C16 N2 C5 113.45(16) . . ?
C16 N2 C7 115.57(15) . . ?
H1a C1 S3 108.94(6) . . ?
H1b C1 S3 108.94(6) . . ?
H1b C1 H1a 107.8 . . ?
C2 C1 S3 113.19(14) . . ?
C2 C1 H1a 108.94(11) . . ?
C2 C1 H1b 108.94(10) . . ?
C1 C2 S2 114.62(13) . . ?
H2a C2 S2 108.61(7) . . ?
H2a C2 C1 108.61(11) . . ?
H2b C2 S2 108.61(6) . . ?
H2b C2 C1 108.61(10) . . ?
H2b C2 H2a 107.6 . . ?
H3a C3 S2 108.68(7) . . ?
H3b C3 S2 108.68(7) . . ?
H3b C3 H3a 107.6 . . ?
C4 C3 S2 114.31(14) . . ?
C4 C3 H3a 108.68(11) . . ?
C4 C3 H3b 108.68(11) . . ?
C3 C4 S1 116.44(13) . . ?
H4a C4 S1 108.18(7) . . ?
H4a C4 C3 108.18(11) . . ?
H4b C4 S1 108.18(6) . . ?
H4b C4 C3 108.18(11) . . ?
H4b C4 H4a 107.3 . . ?
N1 C5 Ru1 125.92(14) . . ?
N2 C5 Ru1 126.61(13) . . ?
N2 C5 N1 106.09(17) . . ?
C8 C7 N2 119.59(17) . . ?
C12 C7 N2 118.60(17) . . ?
C12 C7 C8 121.24(18) . . ?
C9 C8 C7 117.87(18) . . ?
C15 C8 C7 121.21(18) . . ?
C15 C8 C9 120.91(18) . . ?
H9 C9 C8 118.76(12) . . ?
C10 C9 C8 122.48(19) . . ?
C10 C9 H9 118.76(12) . . ?
C11 C10 C9 118.1(2) . . ?
C14 C10 C9 120.6(2) . . ?
C14 C10 C11 121.3(2) . . ?
H11 C11 C10 119.17(13) . . ?
C12 C11 C10 121.66(19) . . ?
C12 C11 H11 119.17(12) . . ?
C11 C12 C7 118.52(18) . . ?
C13 C12 C7 121.25(19) . . ?
C13 C12 C11 120.20(18) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C10 109.5 . . ?
H14b C14 C10 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C10 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C8 109.5 . . ?
H15b C15 C8 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C8 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 N2 111.33(11) . . ?
H16b C16 N2 111.33(11) . . ?
H16b C16 H16a 109.2 . . ?
C17 C16 N2 102.19(16) . . ?
C17 C16 H16a 111.33(13) . . ?
C17 C16 H16b 111.33(15) . . ?
C16 C17 N1 101.91(17) . . ?
H17a C17 N1 111.39(13) . . ?
H17a C17 C16 111.39(14) . . ?
H17b C17 N1 111.39(14) . . ?
H17b C17 C16 111.39(14) . . ?
H17b C17 H17a 109.3 . . ?
C20 C19 N1 118.7(2) . . ?
C26 C19 N1 119.2(2) . . ?
C26 C19 C20 121.5(2) . . ?
C21 C20 C19 121.2(2) . . ?
C22 C20 C19 117.9(2) . . ?
C22 C20 C21 120.8(2) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22 C22 C20 119.05(14) . . ?
C23 C22 C20 121.9(2) . . ?
C23 C22 H22 119.05(14) . . ?
C24 C23 C22 120.6(2) . . ?
C25 C23 C22 118.4(2) . . ?
C25 C23 C24 121.1(2) . . ?
H24a C24 C23 109.5 . . ?
H24b C24 C23 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C23 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25 C25 C23 118.86(14) . . ?
C26 C25 C23 122.3(2) . . ?
C26 C25 H25 118.86(15) . . ?
C25 C26 C19 118.0(2) . . ?
C27 C26 C19 121.2(2) . . ?
C27 C26 C25 120.8(2) . . ?
H27a C27 C26 109.5 . . ?
H27b C27 C26 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C26 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C29 C28 Ru1 132.05(14) . . ?
H28 C28 Ru1 114.0(13) . . ?
H28 C28 C29 112.6(13) . . ?
C30 C29 C28 119.18(18) . . ?
C34 C29 C28 123.42(17) . . ?
C34 C29 C30 117.36(19) . . ?
H30 C30 C29 119.32(12) . . ?
C31 C30 C29 121.4(2) . . ?
C31 C30 H30 119.32(13) . . ?
H31 C31 C30 119.99(13) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 119.99(13) . . ?
H32 C32 C31 120.16(13) . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.16(13) . . ?
H33 C33 C32 119.76(13) . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.76(12) . . ?
C33 C34 C29 121.08(19) . . ?
H34 C34 C29 119.46(12) . . ?
H34 C34 C33 119.46(12) . . ?
Cl3 B1 Cl2 110.57(11) . . ?
S1 B1 Cl2 107.66(11) . . ?
S1 B1 Cl3 113.42(12) . . ?
S3 B1 Cl2 106.16(11) . . ?
S3 B1 Cl3 115.13(11) . . ?
S3 B1 S1 103.28(10) . . ?
c35 Cl4 Cl5 125.7(8) . 2 ?
c35 Cl4 Cl5 119(3) 2 2 ?
c35 Cl5 Cl4 8.0(4) . 2 ?
Cl5 c35 Cl4 105.5(5) . . ?
Cl5 c35 Cl4 52(2) . 2 ?
c35 c35 Cl4 65(2) 2 2 ?
c35 c35 Cl4 7.6(5) 2 . ?
c35 c35 Cl5 111.91(17) 2 . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
c35 Cl4 1 1.7000 0.0100 -0.0537
c35 Cl5 1 1.7000 0.0100 0.0959

####################################################################### 
# 
# 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_AMM034_0m
_database_code_depnum_ccdc_archive 'CCDC 1413194'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C31 H50 B Cl2 N O P Ru S2, B Cl4'
_chemical_formula_sum            'C31 H50 B2 Cl6 N O P Ru S2'
_chemical_formula_weight         883.28
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_measurement_temperature    149
_cell_length_a                   10.5984(5)
_cell_length_b                   13.8097(7)
_cell_length_c                   27.2535(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.467(3)
_cell_angle_gamma                90
_cell_volume                     3922.5(4)
_cell_formula_units_Z            4
_exptl_crystal_description       blocks
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0685 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8868.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.4956
_exptl_crystal_F_000             1816.4030
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_measurement_device_type  Bruker_Apex_II
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36241
_diffrn_reflns_theta_full        27.8990
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.66
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              -11
_reflns_number_gt                6104
_reflns_number_total             9330
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.3645
_refine_diff_density_min         -1.3009
_refine_diff_density_rms         0.2197
_refine_ls_d_res_high            0.7595
_refine_ls_d_res_low             12.2758
_refine_ls_goodness_of_fit_ref   1.0116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.0116
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.6937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1029
_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:
 C13(H13), C19(H19), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C14(H14a,H14b),
 C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C20(H20a,H20b),
  C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b), C26(H26a,
 H26b), C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c)
;
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_refinement_flags_posn
Ru1 Ru 0.74902(3) 0.164018(19) 0.844330(10) 0.01506(8) Uani 1.000000 .
Cl1 Cl 0.97843(10) -0.05330(7) 0.81713(4) 0.0342(3) Uani 1.000000 .
Cl2 Cl 1.10091(10) 0.11421(9) 0.77153(4) 0.0392(3) Uani 1.000000 .
Cl3 Cl 1.10160(13) 0.49043(9) 0.91898(4) 0.0507(3) Uani 1.000000 .
Cl4 Cl 1.26781(14) 0.65378(10) 0.89578(5) 0.0595(4) Uani 1.000000 .
Cl5 Cl 1.25337(14) 0.46680(13) 0.83710(6) 0.0798(5) Uani 1.000000 .
Cl6 Cl 1.02500(15) 0.60005(11) 0.82387(5) 0.0700(4) Uani 1.000000 .
S1 S 0.79871(9) 0.10050(7) 0.76646(3) 0.0221(2) Uani 1.000000 .
S2 S 0.97247(9) 0.14076(6) 0.86746(3) 0.0195(2) Uani 1.000000 .
P1 P 0.70828(9) 0.24208(6) 0.91891(3) 0.0154(2) Uani 1.000000 .
O1 O 0.8203(2) 0.29833(17) 0.80818(9) 0.0220(6) Uani 1.000000 .
C1 C 0.7191(3) 0.0394(2) 0.86692(13) 0.0179(8) Uani 1.000000 .
C2 C 0.6218(3) -0.0336(2) 0.85028(13) 0.0172(8) Uani 1.000000 .
C3 C 0.5311(4) -0.0267(3) 0.80585(14) 0.0241(9) Uani 1.000000 .
H3 H 0.5382(4) 0.0234(3) 0.78264(14) 0.0290(10) Uiso 1.000000 R
C4 C 0.4317(4) -0.0926(3) 0.79583(15) 0.0294(10) Uani 1.000000 .
H4 H 0.3703(4) -0.0873(3) 0.76588(15) 0.0353(12) Uiso 1.000000 R
C5 C 0.4215(4) -0.1657(3) 0.82907(16) 0.0363(11) Uani 1.000000 .
H5 H 0.3522(4) -0.2102(3) 0.82205(16) 0.0436(13) Uiso 1.000000 R
C6 C 0.5104(4) -0.1753(3) 0.87243(15) 0.0314(10) Uani 1.000000 .
H6 H 0.5021(4) -0.2257(3) 0.89531(15) 0.0376(12) Uiso 1.000000 R
C7 C 0.6114(4) -0.1111(2) 0.88241(14) 0.0214(8) Uani 1.000000 .
H7 H 0.6749(4) -0.1196(2) 0.91153(14) 0.0256(10) Uiso 1.000000 R
C8 C 0.8048(4) 0.2107(3) 0.72926(14) 0.0303(10) Uani 1.000000 .
H8a H 0.8928(4) 0.2191(3) 0.72251(14) 0.0364(12) Uiso 1.000000 R
H8b H 0.7460(4) 0.2034(3) 0.69682(14) 0.0364(12) Uiso 1.000000 R
C9 C 0.7673(4) 0.2998(3) 0.75559(14) 0.0278(9) Uani 1.000000 .
H9a H 0.6726(4) 0.3036(3) 0.75098(14) 0.0334(11) Uiso 1.000000 R
H9b H 0.7982(4) 0.3583(3) 0.74037(14) 0.0334(11) Uiso 1.000000 R
C10 C 0.9569(4) 0.3183(3) 0.81635(15) 0.0266(9) Uani 1.000000 .
H10a H 0.9917(4) 0.2989(3) 0.78648(15) 0.0319(11) Uiso 1.000000 R
H10b H 0.9713(4) 0.3887(3) 0.82141(15) 0.0319(11) Uiso 1.000000 R
C11 C 1.0266(4) 0.2642(3) 0.86127(14) 0.0261(9) Uani 1.000000 .
H11a H 1.0169(4) 0.3007(3) 0.89165(14) 0.0313(11) Uiso 1.000000 R
H11b H 1.1191(4) 0.2628(3) 0.85967(14) 0.0313(11) Uiso 1.000000 R
B1 B 0.9732(4) 0.0774(3) 0.80358(16) 0.0243(10) Uani 1.000000 .
C13 C 0.8136(3) 0.2170(2) 0.97949(13) 0.0179(8) Uani 1.000000 .
H13 H 0.7753(3) 0.2526(2) 1.00519(13) 0.0214(9) Uiso 1.000000 R
C14 C 0.8162(4) 0.1096(2) 0.99446(14) 0.0237(9) Uani 1.000000 .
H14a H 0.7272(4) 0.0859(2) 0.99233(14) 0.0284(11) Uiso 1.000000 R
H14b H 0.8572(4) 0.0713(2) 0.97098(14) 0.0284(11) Uiso 1.000000 R
C15 C 0.8900(4) 0.0957(3) 1.04736(14) 0.0266(9) Uani 1.000000 .
H15a H 0.8434(4) 0.1281(3) 1.07110(14) 0.0320(11) Uiso 1.000000 R
H15b H 0.8946(4) 0.0257(3) 1.05541(14) 0.0320(11) Uiso 1.000000 R
C16 C 1.0247(4) 0.1364(3) 1.05366(15) 0.0288(10) Uani 1.000000 .
H16a H 1.0667(4) 0.1310(3) 1.08910(15) 0.0346(11) Uiso 1.000000 R
H16b H 1.0752(4) 0.0978(3) 1.03351(15) 0.0346(11) Uiso 1.000000 R
C17 C 1.0246(4) 0.2421(3) 1.03761(13) 0.0241(9) Uani 1.000000 .
H17a H 0.9844(4) 0.2823(3) 1.06057(13) 0.0289(10) Uiso 1.000000 R
H17b H 1.1141(4) 0.2645(3) 1.03951(13) 0.0289(10) Uiso 1.000000 R
C18 C 0.9509(3) 0.2544(3) 0.98425(13) 0.0206(8) Uani 1.000000 .
H18a H 0.9953(3) 0.2184(3) 0.96097(13) 0.0247(10) Uiso 1.000000 R
H18b H 0.9493(3) 0.3237(3) 0.97494(13) 0.0247(10) Uiso 1.000000 R
C19 C 0.7230(4) 0.3752(2) 0.91147(13) 0.0181(8) Uani 1.000000 .
H19 H 0.8097(4) 0.3860(2) 0.90286(13) 0.0217(9) Uiso 1.000000 R
C20 C 0.7192(4) 0.4375(2) 0.95787(14) 0.0260(9) Uani 1.000000 .
H20a H 0.6319(4) 0.4361(2) 0.96594(14) 0.0312(11) Uiso 1.000000 R
H20b H 0.7796(4) 0.4110(2) 0.98674(14) 0.0312(11) Uiso 1.000000 R
C21 C 0.7562(4) 0.5417(3) 0.94826(16) 0.0340(11) Uani 1.000000 .
H21a H 0.7535(4) 0.5815(3) 0.97828(16) 0.0408(13) Uiso 1.000000 R
H21b H 0.8450(4) 0.5433(3) 0.94162(16) 0.0408(13) Uiso 1.000000 R
C22 C 0.6651(4) 0.5841(3) 0.90394(15) 0.0318(10) Uani 1.000000 .
H22a H 0.5781(4) 0.5890(3) 0.91210(15) 0.0381(12) Uiso 1.000000 R
H22b H 0.6938(4) 0.6502(3) 0.89715(15) 0.0381(12) Uiso 1.000000 R
C23 C 0.6600(4) 0.5217(3) 0.85745(15) 0.0291(10) Uani 1.000000 .
H23a H 0.5947(4) 0.5482(3) 0.83010(15) 0.0349(12) Uiso 1.000000 R
H23b H 0.7442(4) 0.5239(3) 0.84663(15) 0.0349(12) Uiso 1.000000 R
C24 C 0.6266(4) 0.4162(3) 0.86751(14) 0.0234(9) Uani 1.000000 .
H24a H 0.6282(4) 0.3767(3) 0.83732(14) 0.0281(10) Uiso 1.000000 R
H24b H 0.5389(4) 0.4130(3) 0.87522(14) 0.0281(10) Uiso 1.000000 R
C25 C 0.5409(3) 0.2227(2) 0.93037(13) 0.0183(8) Uani 1.000000 .
H25 H 0.4861(3) 0.2687(2) 0.90743(13) 0.0220(9) Uiso 1.000000 R
C26 C 0.5176(4) 0.2480(3) 0.98299(14) 0.0257(9) Uani 1.000000 .
H26a H 0.5639(4) 0.2014(3) 1.00742(14) 0.0308(11) Uiso 1.000000 R
H26b H 0.5514(4) 0.3136(3) 0.99230(14) 0.0308(11) Uiso 1.000000 R
C27 C 0.3747(4) 0.2447(3) 0.98456(16) 0.0338(10) Uani 1.000000 .
H27a H 0.3617(4) 0.2601(3) 1.01876(16) 0.0406(12) Uiso 1.000000 R
H27b H 0.3297(4) 0.2945(3) 0.96175(16) 0.0406(12) Uiso 1.000000 R
C28 C 0.3172(4) 0.1460(3) 0.96951(16) 0.0362(11) Uani 1.000000 .
H28a H 0.3547(4) 0.0972(3) 0.99456(16) 0.0435(13) Uiso 1.000000 R
H28b H 0.2235(4) 0.1480(3) 0.96865(16) 0.0435(13) Uiso 1.000000 R
C29 C 0.3432(4) 0.1169(3) 0.91854(15) 0.0317(10) Uani 1.000000 .
H29a H 0.3117(4) 0.0500(3) 0.91095(15) 0.0381(12) Uiso 1.000000 R
H29b H 0.2949(4) 0.1604(3) 0.89291(15) 0.0381(12) Uiso 1.000000 R
C30 C 0.4856(3) 0.1216(2) 0.91587(14) 0.0213(8) Uani 1.000000 .
H30a H 0.4974(3) 0.1061(2) 0.88154(14) 0.0256(10) Uiso 1.000000 R
H30b H 0.5328(3) 0.0727(2) 0.93869(14) 0.0256(10) Uiso 1.000000 R
C31 C 0.3562(4) 0.2682(4) 0.76020(18) 0.0476(13) Uani 1.000000 .
B2 B 1.1638(5) 0.5529(4) 0.86887(19) 0.0375(13) Uani 1.000000 .
H1 H 0.785(4) 0.013(3) 0.8950(16) 0.039(12) Uiso 1.000000 .
N1 N 0.5643(3) 0.1965(2) 0.81083(11) 0.0201(7) Uani 1.000000 .
C0aa C 0.4717(4) 0.2259(3) 0.78931(14) 0.0262(9) Uani 1.000000 .
H31a H 0.3231(17) 0.2257(12) 0.7320(7) 0.071(2) Uiso 1.000000 GR
H31b H 0.2912(11) 0.276(2) 0.7813(3) 0.071(2) Uiso 1.000000 GR
H31c H 0.3766(7) 0.3318(10) 0.7477(10) 0.071(2) Uiso 1.000000 GR


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 S1 2.4406(10) . ?
Ru1 S2 2.3594(10) . ?
Ru1 P1 2.4080(10) . ?
Ru1 O1 2.292(2) . ?
Ru1 C1 1.874(3) . ?
Ru1 N1 2.054(3) . ?
Cl1 B1 1.841(4) . ?
Cl2 B1 1.812(5) . ?
Cl3 B2 1.836(5) . ?
Cl4 B2 1.844(5) . ?
Cl5 B2 1.834(6) . ?
Cl6 B2 1.854(5) . ?
S1 C8 1.836(4) . ?
S1 B1 1.966(5) . ?
S2 C11 1.816(4) . ?
S2 B1 1.950(4) . ?
P1 C13 1.850(3) . ?
P1 C19 1.859(3) . ?
P1 C25 1.876(4) . ?
O1 C9 1.442(4) . ?
O1 C10 1.450(4) . ?
C1 C2 1.454(5) . ?
C1 H1 1.01(4) . ?
C2 C3 1.406(5) . ?
C2 C7 1.400(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9500 . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.514(6) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C11 1.508(5) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.537(5) . ?
C13 C18 1.526(5) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.523(5) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.515(5) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C17 1.523(5) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 C18 1.530(5) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.537(5) . ?
C19 C24 1.535(5) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C21 1.526(5) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.520(5) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C23 1.525(5) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C24 1.536(5) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.539(5) . ?
C25 C30 1.538(5) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C27 1.524(5) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.518(5) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C28 C29 1.519(6) . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C29 C30 1.526(5) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C31 C0aa 1.455(6) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
N1 C0aa 1.124(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ru1 S1 79.55(3) . . ?
P1 Ru1 S1 174.24(3) . . ?
P1 Ru1 S2 99.24(3) . . ?
O1 Ru1 S1 77.11(7) . . ?
O1 Ru1 S2 80.30(7) . . ?
O1 Ru1 P1 97.14(7) . . ?
C1 Ru1 S1 91.82(11) . . ?
C1 Ru1 S2 90.51(11) . . ?
C1 Ru1 P1 93.83(11) . . ?
C1 Ru1 O1 166.68(13) . . ?
N1 Ru1 S1 91.77(9) . . ?
N1 Ru1 S2 167.95(9) . . ?
N1 Ru1 P1 88.55(9) . . ?
N1 Ru1 O1 89.67(10) . . ?
N1 Ru1 C1 98.17(14) . . ?
C8 S1 Ru1 102.55(13) . . ?
B1 S1 Ru1 86.70(13) . . ?
B1 S1 C8 107.12(19) . . ?
C11 S2 Ru1 99.54(13) . . ?
B1 S2 Ru1 89.38(14) . . ?
B1 S2 C11 106.60(19) . . ?
C13 P1 Ru1 119.86(12) . . ?
C19 P1 Ru1 108.61(12) . . ?
C19 P1 C13 103.49(15) . . ?
C25 P1 Ru1 113.38(11) . . ?
C25 P1 C13 105.10(16) . . ?
C25 P1 C19 105.05(16) . . ?
C9 O1 Ru1 109.9(2) . . ?
C10 O1 Ru1 119.1(2) . . ?
C10 O1 C9 110.3(3) . . ?
C2 C1 Ru1 133.4(3) . . ?
H1 C1 Ru1 117(2) . . ?
H1 C1 C2 110(2) . . ?
C3 C2 C1 123.8(3) . . ?
C7 C2 C1 117.9(3) . . ?
C7 C2 C3 118.1(3) . . ?
H3 C3 C2 119.9(2) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9(2) . . ?
H4 C4 C3 119.9(2) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9(2) . . ?
H5 C5 C4 119.6(2) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6(2) . . ?
H6 C6 C5 120.2(2) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2(2) . . ?
C6 C7 C2 121.0(3) . . ?
H7 C7 C2 119.5(2) . . ?
H7 C7 C6 119.5(2) . . ?
H8a C8 S1 109.22(14) . . ?
H8b C8 S1 109.22(13) . . ?
H8b C8 H8a 107.9 . . ?
C9 C8 S1 111.9(3) . . ?
C9 C8 H8a 109.2(2) . . ?
C9 C8 H8b 109.2(2) . . ?
C8 C9 O1 111.8(3) . . ?
H9a C9 O1 109.3(2) . . ?
H9a C9 C8 109.3(2) . . ?
H9b C9 O1 109.26(18) . . ?
H9b C9 C8 109.3(2) . . ?
H9b C9 H9a 107.9 . . ?
H10a C10 O1 109.43(19) . . ?
H10b C10 O1 109.43(18) . . ?
H10b C10 H10a 108.0 . . ?
C11 C10 O1 111.0(3) . . ?
C11 C10 H10a 109.4(2) . . ?
C11 C10 H10b 109.4(2) . . ?
C10 C11 S2 115.1(3) . . ?
H11a C11 S2 108.50(13) . . ?
H11a C11 C10 108.5(2) . . ?
H11b C11 S2 108.50(13) . . ?
H11b C11 C10 108.5(2) . . ?
H11b C11 H11a 107.5 . . ?
Cl2 B1 Cl1 112.0(2) . . ?
S1 B1 Cl1 104.7(2) . . ?
S1 B1 Cl2 114.9(2) . . ?
S2 B1 Cl1 105.4(2) . . ?
S2 B1 Cl2 115.4(2) . . ?
S2 B1 S1 103.3(2) . . ?
H13 C13 P1 106.10(12) . . ?
C14 C13 P1 113.3(2) . . ?
C14 C13 H13 106.1(2) . . ?
C18 C13 P1 115.1(2) . . ?
C18 C13 H13 106.10(19) . . ?
C18 C13 C14 109.4(3) . . ?
H14a C14 C13 109.5(2) . . ?
H14b C14 C13 109.5(2) . . ?
H14b C14 H14a 108.1 . . ?
C15 C14 C13 110.8(3) . . ?
C15 C14 H14a 109.5(2) . . ?
C15 C14 H14b 109.5(2) . . ?
H15a C15 C14 109.2(2) . . ?
H15b C15 C14 109.25(19) . . ?
H15b C15 H15a 107.9 . . ?
C16 C15 C14 111.8(3) . . ?
C16 C15 H15a 109.2(2) . . ?
C16 C15 H15b 109.2(2) . . ?
H16a C16 C15 109.2(2) . . ?
H16b C16 C15 109.2(2) . . ?
H16b C16 H16a 107.9 . . ?
C17 C16 C15 111.8(3) . . ?
C17 C16 H16a 109.2(2) . . ?
C17 C16 H16b 109.2(2) . . ?
H17a C17 C16 109.5(2) . . ?
H17b C17 C16 109.5(2) . . ?
H17b C17 H17a 108.1 . . ?
C18 C17 C16 110.7(3) . . ?
C18 C17 H17a 109.5(2) . . ?
C18 C17 H17b 109.5(2) . . ?
C17 C18 C13 110.9(3) . . ?
H18a C18 C13 109.45(19) . . ?
H18a C18 C17 109.4(2) . . ?
H18b C18 C13 109.45(18) . . ?
H18b C18 C17 109.45(19) . . ?
H18b C18 H18a 108.0 . . ?
H19 C19 P1 105.77(12) . . ?
C20 C19 P1 116.7(2) . . ?
C20 C19 H19 105.8(2) . . ?
C24 C19 P1 113.1(2) . . ?
C24 C19 H19 105.8(2) . . ?
C24 C19 C20 108.8(3) . . ?
H20a C20 C19 109.7(2) . . ?
H20b C20 C19 109.67(19) . . ?
H20b C20 H20a 108.2 . . ?
C21 C20 C19 110.0(3) . . ?
C21 C20 H20a 109.7(2) . . ?
C21 C20 H20b 109.7(2) . . ?
H21a C21 C20 109.5(2) . . ?
H21b C21 C20 109.5(2) . . ?
H21b C21 H21a 108.1 . . ?
C22 C21 C20 110.7(3) . . ?
C22 C21 H21a 109.5(2) . . ?
C22 C21 H21b 109.5(2) . . ?
H22a C22 C21 109.3(3) . . ?
H22b C22 C21 109.3(2) . . ?
H22b C22 H22a 108.0 . . ?
C23 C22 C21 111.4(3) . . ?
C23 C22 H22a 109.3(2) . . ?
C23 C22 H22b 109.3(2) . . ?
H23a C23 C22 109.4(2) . . ?
H23b C23 C22 109.4(2) . . ?
H23b C23 H23a 108.0 . . ?
C24 C23 C22 111.2(3) . . ?
C24 C23 H23a 109.4(2) . . ?
C24 C23 H23b 109.4(2) . . ?
C23 C24 C19 110.3(3) . . ?
H24a C24 C19 109.59(19) . . ?
H24a C24 C23 109.6(2) . . ?
H24b C24 C19 109.6(2) . . ?
H24b C24 C23 109.6(2) . . ?
H24b C24 H24a 108.1 . . ?
H25 C25 P1 105.37(11) . . ?
C26 C25 P1 116.1(2) . . ?
C26 C25 H25 105.4(2) . . ?
C30 C25 P1 114.5(2) . . ?
C30 C25 H25 105.37(19) . . ?
C30 C25 C26 109.1(3) . . ?
H26a C26 C25 109.6(2) . . ?
H26b C26 C25 109.59(19) . . ?
H26b C26 H26a 108.1 . . ?
C27 C26 C25 110.3(3) . . ?
C27 C26 H26a 109.6(2) . . ?
C27 C26 H26b 109.6(2) . . ?
H27a C27 C26 109.2(2) . . ?
H27b C27 C26 109.2(2) . . ?
H27b C27 H27a 107.9 . . ?
C28 C27 C26 111.9(3) . . ?
C28 C27 H27a 109.2(2) . . ?
C28 C27 H27b 109.2(2) . . ?
H28a C28 C27 109.5(2) . . ?
H28b C28 C27 109.5(2) . . ?
H28b C28 H28a 108.1 . . ?
C29 C28 C27 110.8(3) . . ?
C29 C28 H28a 109.5(2) . . ?
C29 C28 H28b 109.5(2) . . ?
H29a C29 C28 109.2(2) . . ?
H29b C29 C28 109.2(2) . . ?
H29b C29 H29a 107.9 . . ?
C30 C29 C28 112.2(3) . . ?
C30 C29 H29a 109.2(2) . . ?
C30 C29 H29b 109.2(2) . . ?
C29 C30 C25 111.2(3) . . ?
H30a C30 C25 109.4(2) . . ?
H30a C30 C29 109.4(2) . . ?
H30b C30 C25 109.40(19) . . ?
H30b C30 C29 109.4(2) . . ?
H30b C30 H30a 108.0 . . ?
H31a C31 C0aa 109.5 . . ?
H31b C31 C0aa 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C0aa 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
Cl4 B2 Cl3 109.2(3) . . ?
Cl5 B2 Cl3 109.5(3) . . ?
Cl5 B2 Cl4 110.7(3) . . ?
Cl6 B2 Cl3 108.0(3) . . ?
Cl6 B2 Cl4 110.1(3) . . ?
Cl6 B2 Cl5 109.4(3) . . ?
C0aa N1 Ru1 169.3(3) . . ?
N1 C0aa C31 176.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
