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

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

data_7a2
_database_code_depnum_ccdc_archive 'CCDC 1580118'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H13 N3 O3 S, C H4 O'
_chemical_formula_sum            'C14 H17 N3 O4 S'
_chemical_formula_weight         323.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 N3 O3 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3702(6)
_cell_length_b                   8.8979(8)
_cell_length_c                   12.4669(9)
_cell_angle_alpha                97.411(7)
_cell_angle_beta                 106.008(6)
_cell_angle_gamma                113.670(8)
_cell_volume                     786.53(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2611
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4240
_cell_measurement_theta_min      4.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8659
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.376
_diffrn_reflns_theta_min         3.512
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  38.00   1.00   22.40    --    9.75 -57.00  60.00  101
  2  ω    -18.00  83.00   1.00   22.40    --    9.75  57.00-150.00  101
  3  ω    -79.00 -34.00   1.00   22.40    --    9.75-179.00-180.00   45
  4  ω   -100.00 -34.00   1.00   22.40    --  -11.62-179.00-150.00   66
  5  ω    -18.00   7.00   1.00   22.40    --    9.75  57.00  30.00   25
  6  ω   -100.00 -34.00   1.00   22.40    --  -11.62-179.00  90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0952717000
_diffrn_orient_matrix_UB_12      0.0534543000
_diffrn_orient_matrix_UB_13      0.0351461000
_diffrn_orient_matrix_UB_21      -0.0182485000
_diffrn_orient_matrix_UB_22      -0.0245661000
_diffrn_orient_matrix_UB_23      0.0489836000
_diffrn_orient_matrix_UB_31      0.0207638000
_diffrn_orient_matrix_UB_32      -0.0687118000
_diffrn_orient_matrix_UB_33      -0.0122196000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2480
_reflns_number_total             3726
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+0.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.2032
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C12(H12)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76668(11) 1.04008(12) 0.47801(7) 0.0575(3) Uani 1 1 d . . . . .
O1 O 1.2183(2) 0.8484(2) 1.12554(14) 0.0389(4) Uani 1 1 d . . . . .
O2 O 1.3652(3) 1.0790(3) 1.07739(17) 0.0537(5) Uani 1 1 d . . . . .
O3 O 0.8913(4) 0.4001(3) 1.2731(2) 0.0646(6) Uani 1 1 d . . . . .
N1 N 0.6237(4) 0.9113(4) 0.6302(2) 0.0520(7) Uani 1 1 d . . . . .
H1A H 0.631(5) 0.889(4) 0.692(3) 0.055(10) Uiso 1 1 d . . . . .
H1B H 0.532(5) 0.913(5) 0.590(3) 0.062(10) Uiso 1 1 d . . . . .
N2 N 0.9314(3) 0.9824(3) 0.66953(19) 0.0431(5) Uani 1 1 d . . . . .
H2 H 1.021(4) 1.012(4) 0.645(3) 0.050(9) Uiso 1 1 d . . . . .
N3 N 0.9313(3) 0.9256(3) 0.76699(18) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.7710(4) 0.9722(4) 0.5993(2) 0.0414(6) Uani 1 1 d . . . . .
C2 C 1.0881(3) 0.9485(3) 0.8392(2) 0.0366(6) Uani 1 1 d . . . . .
C3 C 1.2734(4) 1.0385(5) 0.8259(3) 0.0590(8) Uani 1 1 d . . . . .
H3A H 1.2640 0.9912 0.7494 0.088 Uiso 1 1 calc GR . . . .
H3B H 1.3667 1.0242 0.8823 0.088 Uiso 1 1 calc GR . . . .
H3C H 1.3079 1.1578 0.8374 0.088 Uiso 1 1 calc GR . . . .
C4 C 1.0722(3) 0.8700(3) 0.9355(2) 0.0341(5) Uani 1 1 d . . . . .
C5 C 1.2282(3) 0.9431(3) 1.0460(2) 0.0360(5) Uani 1 1 d . . . . .
C6 C 1.0578(3) 0.7082(3) 1.1135(2) 0.0358(5) Uani 1 1 d . . . . .
C7 C 1.0645(4) 0.6317(3) 1.2028(2) 0.0422(6) Uani 1 1 d . . . . .
H7 H 1.1733 0.6735 1.2676 0.051 Uiso 1 1 calc R . . . .
C8 C 0.9024(4) 0.4892(4) 1.1925(3) 0.0478(7) Uani 1 1 d . . . . .
C9 C 0.7401(4) 0.4280(4) 1.0956(3) 0.0539(8) Uani 1 1 d . . . . .
H9 H 0.6323 0.3342 1.0906 0.065 Uiso 1 1 calc R . . . .
C10 C 0.7388(4) 0.5055(4) 1.0075(3) 0.0499(7) Uani 1 1 d . . . . .
H10 H 0.6301 0.4625 0.9425 0.060 Uiso 1 1 calc R . . . .
C11 C 0.8994(3) 0.6491(3) 1.0137(2) 0.0381(6) Uani 1 1 d . . . . .
C12 C 0.9135(3) 0.7301(3) 0.9241(2) 0.0374(6) Uani 1 1 d . . . . .
H12 H 0.8111 0.6867 0.8552 0.045 Uiso 1 1 calc R . . . .
C13 C 1.0579(6) 0.4484(5) 1.3704(3) 0.0708(10) Uani 1 1 d . . . . .
H13A H 1.1525 0.4419 1.3435 0.106 Uiso 1 1 calc GR . . . .
H13B H 1.0312 0.3725 1.4185 0.106 Uiso 1 1 calc GR . . . .
H13C H 1.1017 0.5630 1.4146 0.106 Uiso 1 1 calc GR . . . .
O4 O 0.4907(6) 0.6283(6) 0.3153(4) 0.1496(16) Uani 1 1 d . . . . .
H4 H 0.5266 0.7207 0.3605 0.224 Uiso 1 1 calc GR . . . .
C14 C 0.6108(9) 0.5587(9) 0.3564(6) 0.129(2) Uani 1 1 d . . . . .
H14A H 0.5644 0.4474 0.3060 0.194 Uiso 1 1 calc GR . . . .
H14B H 0.6170 0.5497 0.4332 0.194 Uiso 1 1 calc GR . . . .
H14C H 0.7334 0.6311 0.3583 0.194 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.695(3) . ?
O1 C5 1.381(3) . ?
O1 C6 1.370(3) . ?
O2 C5 1.203(3) . ?
O3 C8 1.358(3) . ?
O3 C13 1.433(5) . ?
N1 C1 1.320(4) . ?
N2 N3 1.375(3) . ?
N2 C1 1.345(3) . ?
N3 C2 1.288(3) . ?
C2 C3 1.501(4) . ?
C2 C4 1.476(4) . ?
C4 C5 1.456(3) . ?
C4 C12 1.363(3) . ?
C6 C7 1.378(4) . ?
C6 C11 1.395(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.390(5) . ?
C9 C10 1.370(4) . ?
C10 C11 1.408(4) . ?
C11 C12 1.411(4) . ?
O4 C14 1.398(7) . ?

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
C6 O1 C5 122.79(19) . . ?
C8 O3 C13 118.3(3) . . ?
C1 N2 N3 118.5(2) . . ?
C2 N3 N2 118.4(2) . . ?
N1 C1 S1 123.0(2) . . ?
N1 C1 N2 117.4(3) . . ?
N2 C1 S1 119.5(2) . . ?
N3 C2 C3 124.2(2) . . ?
N3 C2 C4 114.6(2) . . ?
C4 C2 C3 121.1(2) . . ?
C5 C4 C2 119.8(2) . . ?
C12 C4 C2 121.5(2) . . ?
C12 C4 C5 118.7(2) . . ?
O1 C5 C4 117.0(2) . . ?
O2 C5 O1 115.5(2) . . ?
O2 C5 C4 127.5(2) . . ?
O1 C6 C7 116.7(2) . . ?
O1 C6 C11 119.8(2) . . ?
C7 C6 C11 123.5(2) . . ?
C6 C7 C8 117.6(3) . . ?
O3 C8 C7 123.5(3) . . ?
O3 C8 C9 115.6(3) . . ?
C9 C8 C7 120.9(3) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 121.1(3) . . ?
C6 C11 C10 116.8(3) . . ?
C6 C11 C12 118.3(2) . . ?
C10 C11 C12 124.7(2) . . ?
C4 C12 C11 122.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.698
####################################################################### 
# 
# 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_7a4
_database_code_depnum_ccdc_archive 'CCDC 1580120'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H17 N3 O3 S'
_chemical_formula_sum            'C15 H17 N3 O3 S'
_chemical_formula_weight         319.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 N3 O3 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.5260(6)
_cell_length_b                   8.0281(6)
_cell_length_c                   13.5383(10)
_cell_angle_alpha                89.670(6)
_cell_angle_beta                 87.437(6)
_cell_angle_gamma                67.782(7)
_cell_volume                     756.43(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7150
_cell_measurement_theta_min      4.1000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9761
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.404
_diffrn_reflns_theta_min         3.461
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  38.00   1.00    4.47    --    9.90 -57.00 120.00  100
  2  ω    -18.00  83.00   1.00    4.47    --    9.90  57.00 -90.00  101
  3  ω    -79.00 -34.00   1.00    4.47    --    9.90-179.00-120.00   45
  4  ω    -99.00 -32.00   1.00    4.47    --  -11.78 179.00 -90.00   67
  5  ω    -18.00  83.00   1.00    4.47    --    9.90  57.00  90.00  101
  6  ω   -100.00 -34.00   1.00    4.47    --  -11.78-179.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0937407000
_diffrn_orient_matrix_UB_12      -0.0273856000
_diffrn_orient_matrix_UB_13      0.0180280000
_diffrn_orient_matrix_UB_21      -0.0228120000
_diffrn_orient_matrix_UB_22      -0.0556666000
_diffrn_orient_matrix_UB_23      0.0350859000
_diffrn_orient_matrix_UB_31      0.0328424000
_diffrn_orient_matrix_UB_32      -0.0725329000
_diffrn_orient_matrix_UB_33      -0.0345661000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2619
_reflns_number_total             3626
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+2.2890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C9(H9), C11(H11), C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.15956(17) 0.28486(17) 0.40267(10) 0.0548(4) Uani 1 1 d . . . . .
O1 O -0.8353(4) 0.5800(4) 0.1684(2) 0.0443(7) Uani 1 1 d . . . . .
O2 O -0.5270(5) 0.4478(5) 0.1844(3) 0.0645(11) Uani 1 1 d . . . . .
O3 O -1.5035(4) 0.8546(5) 0.1088(3) 0.0561(9) Uani 1 1 d . . . . .
N1 N -0.0788(5) 0.2954(5) 0.2625(3) 0.0412(8) Uani 1 1 d . . . . .
H1 H -0.212(8) 0.342(7) 0.248(4) 0.063(15) Uiso 1 1 d . . . . .
N2 N -0.2142(5) 0.4763(5) 0.3955(3) 0.0441(9) Uani 1 1 d . . . . .
H2 H -0.195(7) 0.523(7) 0.449(4) 0.056(14) Uiso 1 1 d . . . . .
N3 N -0.3798(5) 0.5144(5) 0.3470(3) 0.0423(8) Uani 1 1 d . . . . .
C1 C -0.0522(6) 0.3540(5) 0.3497(3) 0.0381(9) Uani 1 1 d . . . . .
C2 C 0.0758(6) 0.1756(6) 0.1971(3) 0.0440(10) Uani 1 1 d . . . . .
H2A H 0.141729 0.062870 0.230116 0.053 Uiso 1 1 calc R . . . .
H2B H 0.168162 0.230388 0.181031 0.053 Uiso 1 1 calc R . . . .
C3 C -0.0060(8) 0.1407(8) 0.1043(4) 0.0591(13) Uani 1 1 d . . . . .
H3A H 0.095556 0.060262 0.061920 0.089 Uiso 1 1 calc GR . . . .
H3B H -0.067990 0.252148 0.070866 0.089 Uiso 1 1 calc GR . . . .
H3C H -0.097967 0.087237 0.120518 0.089 Uiso 1 1 calc GR . . . .
C4 C -0.5370(6) 0.6410(5) 0.3739(3) 0.0378(9) Uani 1 1 d . . . . .
C5 C -0.5636(7) 0.7671(6) 0.4595(3) 0.0508(12) Uani 1 1 d . . . . .
H5A H -0.613343 0.724297 0.516512 0.076 Uiso 1 1 calc GR . . . .
H5B H -0.652317 0.884838 0.443202 0.076 Uiso 1 1 calc GR . . . .
H5C H -0.442223 0.772912 0.473699 0.076 Uiso 1 1 calc GR . . . .
C6 C -0.7024(6) 0.6629(5) 0.3126(3) 0.0360(9) Uani 1 1 d . . . . .
C7 C -0.6734(6) 0.5545(6) 0.2208(3) 0.0417(10) Uani 1 1 d . . . . .
C8 C -1.0152(5) 0.6978(5) 0.1968(3) 0.0349(8) Uani 1 1 d . . . . .
C9 C -1.1625(6) 0.7095(5) 0.1362(3) 0.0400(9) Uani 1 1 d . . . . .
H9 H -1.138563 0.637288 0.079869 0.048 Uiso 1 1 calc R . . . .
C10 C -1.3460(6) 0.8308(6) 0.1610(3) 0.0414(9) Uani 1 1 d . . . . .
C11 C -1.3809(6) 0.9412(6) 0.2459(4) 0.0491(11) Uani 1 1 d . . . . .
H11 H -1.503985 1.023746 0.262110 0.059 Uiso 1 1 calc R . . . .
C12 C -1.2323(6) 0.9259(6) 0.3039(3) 0.0462(11) Uani 1 1 d . . . . .
H12 H -1.255825 0.998751 0.360048 0.055 Uiso 1 1 calc R . . . .
C13 C -1.0455(6) 0.8037(5) 0.2815(3) 0.0379(9) Uani 1 1 d . . . . .
C14 C -0.8820(6) 0.7793(5) 0.3386(3) 0.0396(9) Uani 1 1 d . . . . .
H14 H -0.900194 0.846875 0.396368 0.048 Uiso 1 1 calc R . . . .
C15 C -1.4765(7) 0.7493(8) 0.0196(4) 0.0607(14) Uani 1 1 d . . . . .
H15A H -1.396472 0.782008 -0.027475 0.091 Uiso 1 1 calc GR . . . .
H15B H -1.598914 0.771815 -0.007634 0.091 Uiso 1 1 calc GR . . . .
H15C H -1.416047 0.623819 0.034542 0.091 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.671(4) . ?
O1 C7 1.385(5) . ?
O1 C8 1.366(4) . ?
O2 C7 1.197(5) . ?
O3 C10 1.357(5) . ?
O3 C15 1.440(6) . ?
N1 C1 1.325(5) . ?
N1 C2 1.461(5) . ?
N2 N3 1.365(5) . ?
N2 C1 1.367(5) . ?
N3 C4 1.273(5) . ?
C2 C3 1.496(6) . ?
C4 C5 1.500(5) . ?
C4 C6 1.481(5) . ?
C6 C7 1.482(5) . ?
C6 C14 1.352(5) . ?
C8 C9 1.383(5) . ?
C8 C13 1.389(5) . ?
C9 C10 1.383(6) . ?
C10 C11 1.409(6) . ?
C11 C12 1.363(6) . ?
C12 C13 1.398(5) . ?
C13 C14 1.432(6) . ?

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
C8 O1 C7 123.6(3) . . ?
C10 O3 C15 117.5(3) . . ?
C1 N1 C2 124.2(4) . . ?
N3 N2 C1 115.6(3) . . ?
C4 N3 N2 122.8(3) . . ?
N1 C1 S1 123.9(3) . . ?
N1 C1 N2 114.7(4) . . ?
N2 C1 S1 121.4(3) . . ?
N1 C2 C3 109.6(4) . . ?
N3 C4 C5 125.3(4) . . ?
N3 C4 C6 115.5(3) . . ?
C6 C4 C5 119.2(3) . . ?
C4 C6 C7 119.9(3) . . ?
C14 C6 C4 121.7(3) . . ?
C14 C6 C7 118.4(4) . . ?
O1 C7 C6 116.6(3) . . ?
O2 C7 O1 114.7(4) . . ?
O2 C7 C6 128.7(4) . . ?
O1 C8 C9 116.9(3) . . ?
O1 C8 C13 120.8(4) . . ?
C9 C8 C13 122.2(4) . . ?
C8 C9 C10 118.8(4) . . ?
O3 C10 C9 124.9(4) . . ?
O3 C10 C11 114.8(4) . . ?
C9 C10 C11 120.3(4) . . ?
C12 C11 C10 119.3(4) . . ?
C11 C12 C13 121.8(4) . . ?
C8 C13 C12 117.6(4) . . ?
C8 C13 C14 117.2(3) . . ?
C12 C13 C14 125.2(4) . . ?
C6 C14 C13 123.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# 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_7a3
_database_code_depnum_ccdc_archive 'CCDC 1580119'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H15 N3 O3 S'
_chemical_formula_sum            'C14 H15 N3 O3 S'
_chemical_formula_weight         305.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H15 O3 N3 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   17.5595(9)
_cell_length_b                   17.5595(9)
_cell_length_c                   8.6657(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2314.0(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1730
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.5050
_cell_measurement_theta_min      4.0030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_min         3.303
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  -2.00   1.00   22.05    --    9.90 -38.00 -30.00   51
  2  ω     -1.00  74.00   1.00   22.05    --    9.90  38.00  90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114612000
_diffrn_orient_matrix_UB_12      -0.0331775000
_diffrn_orient_matrix_UB_13      -0.0087056000
_diffrn_orient_matrix_UB_21      -0.0232331000
_diffrn_orient_matrix_UB_22      -0.0128846000
_diffrn_orient_matrix_UB_23      -0.0709801000
_diffrn_orient_matrix_UB_31      0.0387729000
_diffrn_orient_matrix_UB_32      0.0301069000
_diffrn_orient_matrix_UB_33      -0.0399298000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2007
_reflns_number_total             3576
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C13(H13)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27818(5) 0.18216(4) 0.73088(9) 0.0718(3) Uani 1 1 d . . . . .
O1 O 0.61029(8) 0.02972(9) 0.24843(17) 0.0458(4) Uani 1 1 d . . . . .
O2 O 0.65414(9) 0.12928(9) 0.43059(18) 0.0534(4) Uani 1 1 d . . . . .
O3 O 0.52665(11) -0.20469(10) -0.1088(2) 0.0652(5) Uani 1 1 d . . . . .
N1 N 0.24641(13) 0.02790(14) 0.6172(3) 0.0639(6) Uani 1 1 d . . . . .
H1 H 0.2627(16) 0.0017(17) 0.556(3) 0.070(9) Uiso 1 1 d . . . . .
N2 N 0.38108(13) 0.14488(14) 0.5677(2) 0.0535(5) Uani 1 1 d . . . . .
H2 H 0.4163(16) 0.1999(17) 0.570(3) 0.068(8) Uiso 1 1 d . . . . .
N3 N 0.40306(11) 0.09004(10) 0.4911(2) 0.0450(5) Uani 1 1 d . . . . .
C1 C 0.30081(15) 0.11317(14) 0.6339(3) 0.0509(6) Uani 1 1 d . . . . .
C2 C 0.15739(18) -0.01880(18) 0.6786(4) 0.0952(11) Uani 1 1 d . . . . .
H2A H 0.159541 -0.016758 0.789308 0.143 Uiso 1 1 calc GR . . . .
H2B H 0.128738 -0.078932 0.645008 0.143 Uiso 1 1 calc GR . . . .
H2C H 0.125149 0.008485 0.642035 0.143 Uiso 1 1 calc GR . . . .
C3 C 0.48337(13) 0.12249(13) 0.4478(3) 0.0445(6) Uani 1 1 d . . . . .
C4 C 0.55261(15) 0.21509(14) 0.4782(4) 0.0797(9) Uani 1 1 d . . . . .
H4A H 0.528691 0.253151 0.462909 0.120 Uiso 1 1 calc GR . . . .
H4B H 0.600925 0.231473 0.408658 0.120 Uiso 1 1 calc GR . . . .
H4C H 0.572899 0.220366 0.582650 0.120 Uiso 1 1 calc GR . . . .
C5 C 0.50276(12) 0.06302(12) 0.3569(3) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.59264(13) 0.07839(13) 0.3519(3) 0.0420(5) Uani 1 1 d . . . . .
C7 C 0.54559(13) -0.04008(13) 0.1679(3) 0.0420(5) Uani 1 1 d . . . . .
C8 C 0.57242(14) -0.08545(14) 0.0734(3) 0.0489(6) Uani 1 1 d . . . . .
H8 H 0.631530 -0.068938 0.065786 0.059 Uiso 1 1 calc R . . . .
C9 C 0.50930(16) -0.15602(15) -0.0095(3) 0.0521(6) Uani 1 1 d . . . . .
C10 C 0.42052(15) -0.18041(15) 0.0053(3) 0.0586(7) Uani 1 1 d . . . . .
H10 H 0.377983 -0.228511 -0.049335 0.070 Uiso 1 1 calc R . . . .
C11 C 0.39603(14) -0.13418(14) 0.0993(3) 0.0536(6) Uani 1 1 d . . . . .
H11 H 0.336854 -0.151015 0.107253 0.064 Uiso 1 1 calc R . . . .
C12 C 0.45862(13) -0.06141(13) 0.1845(3) 0.0427(5) Uani 1 1 d . . . . .
C13 C 0.43981(13) -0.00665(13) 0.2775(3) 0.0453(6) Uani 1 1 d . . . . .
H13 H 0.381901 -0.018929 0.284544 0.054 Uiso 1 1 calc R . . . .
C14 C 0.61703(18) -0.17838(18) -0.1377(3) 0.0716(8) Uani 1 1 d . . . . .
H14A H 0.620064 -0.216712 -0.213371 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.644062 -0.181803 -0.043671 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.647404 -0.119023 -0.175424 0.107 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.677(2) . ?
O1 C6 1.377(2) . ?
O1 C7 1.374(2) . ?
O2 C6 1.210(2) . ?
O3 C9 1.350(3) . ?
O3 C14 1.436(3) . ?
N1 C1 1.321(3) . ?
N1 C2 1.455(3) . ?
N2 N3 1.374(2) . ?
N2 C1 1.357(3) . ?
N3 C3 1.285(3) . ?
C3 C4 1.488(3) . ?
C3 C5 1.477(3) . ?
C5 C6 1.463(3) . ?
C5 C13 1.356(3) . ?
C7 C8 1.379(3) . ?
C7 C12 1.386(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.362(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.415(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C6 122.82(16) . . ?
C9 O3 C14 118.06(19) . . ?
C1 N1 C2 124.2(2) . . ?
C1 N2 N3 120.98(19) . . ?
C3 N3 N2 117.43(17) . . ?
N1 C1 S1 125.14(19) . . ?
N1 C1 N2 115.6(2) . . ?
N2 C1 S1 119.22(17) . . ?
N3 C3 C4 123.3(2) . . ?
N3 C3 C5 115.59(18) . . ?
C5 C3 C4 121.03(19) . . ?
C6 C5 C3 119.62(18) . . ?
C13 C5 C3 122.42(18) . . ?
C13 C5 C6 118.0(2) . . ?
O1 C6 C5 117.51(18) . . ?
O2 C6 O1 115.50(18) . . ?
O2 C6 C5 127.0(2) . . ?
O1 C7 C8 116.60(18) . . ?
O1 C7 C12 119.8(2) . . ?
C8 C7 C12 123.6(2) . . ?
C7 C8 C9 118.3(2) . . ?
O3 C9 C8 124.4(2) . . ?
O3 C9 C10 115.7(2) . . ?
C8 C9 C10 119.8(2) . . ?
C11 C10 C9 120.5(2) . . ?
C10 C11 C12 121.2(2) . . ?
C7 C12 C11 116.4(2) . . ?
C7 C12 C13 118.40(19) . . ?
C11 C12 C13 125.05(19) . . ?
C5 C13 C12 122.69(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.264
_oxdiff_exptl_absorpt_empirical_full_min 0.497
####################################################################### 
# 
# 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_ruh7a5a
_database_code_depnum_ccdc_archive 'CCDC 1580123'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H45 N3 O4 P2 Ru S'
_chemical_formula_sum            'C56 H45 N3 O4 P2 Ru S'
_chemical_formula_weight         1019.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 P2 S1 N3 O4 C56 H45'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3038(5)
_cell_length_b                   13.4870(5)
_cell_length_c                   14.3074(5)
_cell_angle_alpha                85.881(3)
_cell_angle_beta                 85.582(3)
_cell_angle_gamma                69.949(3)
_cell_volume                     2401.56(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7965
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1630
_cell_measurement_theta_min      3.8570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22145
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.370
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -34.00   1.00   56.46    --    9.75-179.00-120.00   45
  2  ω    -18.00  83.00   1.00   56.46    --    9.75  57.00-150.00  101
  3  ω    -61.00  38.00   1.00   56.46    --    9.75 -57.00  60.00   99
  4  ω    -77.00  12.00   1.00   56.46    --  -11.62 -77.00 -60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493165000
_diffrn_orient_matrix_UB_12      -0.0372173000
_diffrn_orient_matrix_UB_13      -0.0161207000
_diffrn_orient_matrix_UB_21      0.0199427000
_diffrn_orient_matrix_UB_22      0.0417329000
_diffrn_orient_matrix_UB_23      -0.0134266000
_diffrn_orient_matrix_UB_31      0.0200342000
_diffrn_orient_matrix_UB_32      -0.0038768000
_diffrn_orient_matrix_UB_33      0.0451452000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8210
_reflns_number_total             11129
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         11129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.67011(2) 0.76220(2) 0.67975(2) 0.02317(7) Uani 1 1 d . . . . .
S1 S 0.57239(5) 0.73322(5) 0.82477(5) 0.03476(17) Uani 1 1 d . . . . .
P1 P 0.58471(5) 0.66290(5) 0.60543(4) 0.02606(15) Uani 1 1 d . . . . .
P2 P 0.74266(5) 0.86406(5) 0.76521(5) 0.02916(16) Uani 1 1 d . . . . .
O1 O 0.51528(15) 0.96427(15) 0.60138(14) 0.0464(5) Uani 1 1 d . . . . .
O2 O 0.99129(14) 0.67765(15) 0.46880(13) 0.0416(5) Uani 1 1 d . . . . .
O3 O 1.07222(15) 0.55860(18) 0.57464(16) 0.0608(7) Uani 1 1 d . . . . .
O4 O 0.83524(19) 0.90864(18) 0.21375(14) 0.0638(7) Uani 1 1 d . . . . .
N1 N 0.78027(16) 0.62442(15) 0.73451(14) 0.0265(5) Uani 1 1 d . . . . .
N2 N 0.76190(17) 0.56852(16) 0.81582(15) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.6399(2) 0.5664(2) 0.93799(19) 0.0494(8) Uani 1 1 d . . . . .
H3 H 0.586(3) 0.597(3) 0.961(2) 0.049(10) Uiso 1 1 d . . . . .
C1 C 0.5758(2) 0.8861(2) 0.62937(17) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.6690(2) 0.6142(2) 0.85755(18) 0.0335(6) Uani 1 1 d . . . . .
C3 C 0.8735(2) 0.58574(19) 0.69022(17) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.9558(2) 0.4854(2) 0.7239(2) 0.0435(7) Uani 1 1 d . . . . .
H4A H 1.0056 0.5016 0.7600 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.9935 0.4463 0.6709 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.9212 0.4439 0.7623 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.88500(19) 0.64812(19) 0.60472(17) 0.0279(6) Uani 1 1 d . . . . .
C6 C 0.9868(2) 0.6218(2) 0.5531(2) 0.0366(6) Uani 1 1 d . . . . .
C7 C 0.9015(2) 0.7520(2) 0.43414(18) 0.0319(6) Uani 1 1 d . . . . .
C8 C 0.9159(2) 0.7909(2) 0.34347(19) 0.0381(7) Uani 1 1 d . . . . .
H8 H 0.9824 0.7670 0.3111 0.046 Uiso 1 1 calc R . . . .
C9 C 0.8307(2) 0.8648(2) 0.30271(19) 0.0402(7) Uani 1 1 d . . . . .
C10 C 0.7326(2) 0.8996(2) 0.35193(19) 0.0395(7) Uani 1 1 d . . . . .
H10 H 0.6746 0.9500 0.3241 0.047 Uiso 1 1 calc R . . . .
C11 C 0.7201(2) 0.8605(2) 0.44145(18) 0.0344(6) Uani 1 1 d . . . . .
H11 H 0.6532 0.8852 0.4732 0.041 Uiso 1 1 calc R . . . .
C12 C 0.80469(19) 0.78442(19) 0.48696(17) 0.0276(6) Uani 1 1 d . . . . .
C13 C 0.79488(19) 0.73364(19) 0.57908(17) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.9302(4) 0.8685(4) 0.1567(3) 0.0914(15) Uani 1 1 d . . . . .
H14A H 0.9199 0.9027 0.0952 0.137 Uiso 1 1 calc GR . . . .
H14B H 0.9475 0.7938 0.1521 0.137 Uiso 1 1 calc GR . . . .
H14C H 0.9878 0.8819 0.1840 0.137 Uiso 1 1 calc GR . . . .
C15 C 0.6862(2) 0.4651(2) 0.9800(2) 0.0435(7) Uani 1 1 d . . . . .
C16 C 0.6396(3) 0.4431(3) 1.0646(3) 0.0803(14) Uani 1 1 d . . . . .
H16 H 0.5820 0.4955 1.0922 0.096 Uiso 1 1 calc R . . . .
C17 C 0.6774(3) 0.3443(3) 1.1088(3) 0.0901(16) Uani 1 1 d . . . . .
H17 H 0.6444 0.3303 1.1654 0.108 Uiso 1 1 calc R . . . .
C18 C 0.7620(3) 0.2674(3) 1.0705(3) 0.0690(11) Uani 1 1 d . . . . .
H18 H 0.7880 0.2009 1.1006 0.083 Uiso 1 1 calc R . . . .
C19 C 0.8081(3) 0.2890(3) 0.9878(3) 0.0670(11) Uani 1 1 d . . . . .
H19 H 0.8664 0.2363 0.9614 0.080 Uiso 1 1 calc R . . . .
C20 C 0.7717(3) 0.3865(3) 0.9413(2) 0.0556(9) Uani 1 1 d . . . . .
H20 H 0.8047 0.3991 0.8842 0.067 Uiso 1 1 calc R . . . .
C21 C 0.6295(2) 0.52335(19) 0.64546(18) 0.0309(6) Uani 1 1 d . . . . .
C22 C 0.5720(3) 0.4886(2) 0.7165(2) 0.0477(8) Uani 1 1 d . . . . .
H22 H 0.5077 0.5356 0.7404 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6074(3) 0.3857(3) 0.7534(2) 0.0598(10) Uani 1 1 d . . . . .
H23 H 0.5675 0.3642 0.8018 0.072 Uiso 1 1 calc R . . . .
C24 C 0.7019(3) 0.3154(2) 0.7181(2) 0.0542(9) Uani 1 1 d . . . . .
H24 H 0.7252 0.2454 0.7410 0.065 Uiso 1 1 calc R . . . .
C25 C 0.7608(3) 0.3485(2) 0.6497(2) 0.0497(8) Uani 1 1 d . . . . .
H25 H 0.8251 0.3010 0.6263 0.060 Uiso 1 1 calc R . . . .
C26 C 0.7272(2) 0.4514(2) 0.6141(2) 0.0394(7) Uani 1 1 d . . . . .
H26 H 0.7702 0.4732 0.5687 0.047 Uiso 1 1 calc R . . . .
C27 C 0.4383(2) 0.7020(2) 0.62516(18) 0.0314(6) Uani 1 1 d . . . . .
C28 C 0.3852(2) 0.6397(2) 0.5926(2) 0.0481(8) Uani 1 1 d . . . . .
H28 H 0.4241 0.5787 0.5617 0.058 Uiso 1 1 calc R . . . .
C29 C 0.2751(2) 0.6678(3) 0.6058(2) 0.0538(8) Uani 1 1 d . . . . .
H29 H 0.2405 0.6248 0.5849 0.065 Uiso 1 1 calc R . . . .
C30 C 0.2169(2) 0.7582(2) 0.6493(2) 0.0456(8) Uani 1 1 d . . . . .
H30 H 0.1429 0.7768 0.6578 0.055 Uiso 1 1 calc R . . . .
C31 C 0.2672(2) 0.8218(2) 0.6807(2) 0.0410(7) Uani 1 1 d . . . . .
H31 H 0.2273 0.8839 0.7095 0.049 Uiso 1 1 calc R . . . .
C32 C 0.3780(2) 0.7930(2) 0.66921(18) 0.0339(6) Uani 1 1 d . . . . .
H32 H 0.4120 0.8356 0.6916 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5981(2) 0.6716(2) 0.47653(17) 0.0297(6) Uani 1 1 d . . . . .
C34 C 0.5165(2) 0.7439(3) 0.4270(2) 0.0484(8) Uani 1 1 d . . . . .
H34 H 0.4528 0.7820 0.4588 0.058 Uiso 1 1 calc R . . . .
C35 C 0.5290(3) 0.7597(3) 0.3307(2) 0.0616(10) Uani 1 1 d . . . . .
H35 H 0.4744 0.8096 0.2985 0.074 Uiso 1 1 calc R . . . .
C36 C 0.6204(3) 0.7029(3) 0.2830(2) 0.0561(9) Uani 1 1 d . . . . .
H36 H 0.6275 0.7124 0.2181 0.067 Uiso 1 1 calc R . . . .
C37 C 0.7020(3) 0.6317(3) 0.3304(2) 0.0556(9) Uani 1 1 d . . . . .
H37 H 0.7647 0.5926 0.2978 0.067 Uiso 1 1 calc R . . . .
C38 C 0.6916(2) 0.6178(2) 0.4270(2) 0.0439(7) Uani 1 1 d . . . . .
H38 H 0.7487 0.5713 0.4589 0.053 Uiso 1 1 calc R . . . .
C39 C 0.8188(2) 0.9376(2) 0.69662(19) 0.0355(6) Uani 1 1 d . . . . .
C40 C 0.7704(3) 0.9988(3) 0.6201(2) 0.0524(8) Uani 1 1 d . . . . .
H40 H 0.7047 0.9969 0.6038 0.063 Uiso 1 1 calc R . . . .
C41 C 0.8172(3) 1.0626(3) 0.5673(3) 0.0666(10) Uani 1 1 d . . . . .
H41 H 0.7824 1.1046 0.5171 0.080 Uiso 1 1 calc R . . . .
C42 C 0.9147(3) 1.0640(3) 0.5888(3) 0.0679(11) Uani 1 1 d . . . . .
H42 H 0.9472 1.1058 0.5526 0.082 Uiso 1 1 calc R . . . .
C43 C 0.9641(3) 1.0041(3) 0.6635(3) 0.0695(11) Uani 1 1 d . . . . .
H43 H 1.0307 1.0052 0.6779 0.083 Uiso 1 1 calc R . . . .
C44 C 0.9168(2) 0.9414(2) 0.7186(3) 0.0550(9) Uani 1 1 d . . . . .
H44 H 0.9509 0.9020 0.7703 0.066 Uiso 1 1 calc R . . . .
C45 C 0.8286(2) 0.7843(2) 0.8560(2) 0.0416(7) Uani 1 1 d . . . . .
C46 C 0.9334(3) 0.7205(2) 0.8330(3) 0.0543(9) Uani 1 1 d . . . . .
H46 H 0.9634 0.7235 0.7725 0.065 Uiso 1 1 calc R . . . .
C47 C 0.9926(3) 0.6518(3) 0.9022(3) 0.0767(13) Uani 1 1 d . . . . .
H47 H 1.0632 0.6100 0.8883 0.092 Uiso 1 1 calc R . . . .
C48 C 0.9470(5) 0.6460(4) 0.9905(4) 0.0941(17) Uani 1 1 d . . . . .
H48 H 0.9868 0.5989 1.0358 0.113 Uiso 1 1 calc R . . . .
C49 C 0.8449(4) 0.7076(4) 1.0133(3) 0.0868(14) Uani 1 1 d . . . . .
H49 H 0.8150 0.7033 1.0737 0.104 Uiso 1 1 calc R . . . .
C50 C 0.7859(3) 0.7766(3) 0.9461(2) 0.0608(10) Uani 1 1 d . . . . .
H50 H 0.7159 0.8188 0.9617 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6470(2) 0.9724(2) 0.83136(18) 0.0375(7) Uani 1 1 d . . . . .
C52 C 0.5376(2) 0.9929(2) 0.8360(2) 0.0433(7) Uani 1 1 d . . . . .
H52 H 0.5099 0.9506 0.8049 0.052 Uiso 1 1 calc R . . . .
C53 C 0.4687(3) 1.0753(2) 0.8863(2) 0.0551(9) Uani 1 1 d . . . . .
H53 H 0.3953 1.0880 0.8886 0.066 Uiso 1 1 calc R . . . .
C54 C 0.5076(4) 1.1383(3) 0.9326(2) 0.0663(11) Uani 1 1 d . . . . .
H54 H 0.4609 1.1933 0.9668 0.080 Uiso 1 1 calc R . . . .
C55 C 0.6136(4) 1.1204(3) 0.9288(3) 0.0740(11) Uani 1 1 d . . . . .
H55 H 0.6396 1.1638 0.9602 0.089 Uiso 1 1 calc R . . . .
C56 C 0.6854(3) 1.0380(3) 0.8784(2) 0.0631(10) Uani 1 1 d . . . . .
H56 H 0.7585 1.0268 0.8763 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.4421(7) . ?
Ru1 P1 2.3767(7) . ?
Ru1 P2 2.3763(7) . ?
Ru1 N1 2.0772(19) . ?
Ru1 C1 1.848(2) . ?
Ru1 C13 2.062(2) . ?
S1 C2 1.737(3) . ?
P1 C21 1.831(2) . ?
P1 C27 1.840(3) . ?
P1 C33 1.838(3) . ?
P2 C39 1.835(3) . ?
P2 C45 1.827(3) . ?
P2 C51 1.841(3) . ?
O1 C1 1.152(3) . ?
O2 C6 1.384(3) . ?
O2 C7 1.370(3) . ?
O3 C6 1.210(3) . ?
O4 C9 1.370(3) . ?
O4 C14 1.411(4) . ?
N1 N2 1.392(3) . ?
N1 C3 1.302(3) . ?
N2 C2 1.297(3) . ?
N3 C2 1.374(3) . ?
N3 C15 1.403(4) . ?
C3 C4 1.494(3) . ?
C3 C5 1.463(3) . ?
C5 C6 1.436(3) . ?
C5 C13 1.400(3) . ?
C7 C8 1.388(4) . ?
C7 C12 1.391(3) . ?
C8 C9 1.364(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.370(4) . ?
C11 C12 1.403(3) . ?
C12 C13 1.459(3) . ?
C15 C16 1.377(4) . ?
C15 C20 1.373(4) . ?
C16 C17 1.377(5) . ?
C17 C18 1.353(5) . ?
C18 C19 1.350(5) . ?
C19 C20 1.376(4) . ?
C21 C22 1.377(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.374(4) . ?
C24 C25 1.354(4) . ?
C25 C26 1.375(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.380(4) . ?
C28 C29 1.383(4) . ?
C29 C30 1.365(4) . ?
C30 C31 1.371(4) . ?
C31 C32 1.389(4) . ?
C33 C34 1.387(4) . ?
C33 C38 1.377(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.356(5) . ?
C36 C37 1.367(4) . ?
C37 C38 1.383(4) . ?
C39 C40 1.382(4) . ?
C39 C44 1.383(4) . ?
C40 C41 1.378(4) . ?
C41 C42 1.362(5) . ?
C42 C43 1.359(5) . ?
C43 C44 1.388(5) . ?
C45 C46 1.393(4) . ?
C45 C50 1.380(4) . ?
C46 C47 1.395(5) . ?
C47 C48 1.368(7) . ?
C48 C49 1.356(7) . ?
C49 C50 1.375(5) . ?
C51 C52 1.384(4) . ?
C51 C56 1.394(4) . ?
C52 C53 1.381(4) . ?
C53 C54 1.364(5) . ?
C54 C55 1.345(6) . ?
C55 C56 1.396(5) . ?

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
P1 Ru1 S1 87.05(2) . . ?
P2 Ru1 S1 87.97(3) . . ?
P2 Ru1 P1 174.70(2) . . ?
N1 Ru1 S1 79.38(6) . . ?
N1 Ru1 P1 90.94(6) . . ?
N1 Ru1 P2 89.94(6) . . ?
C1 Ru1 S1 102.19(8) . . ?
C1 Ru1 P1 90.18(8) . . ?
C1 Ru1 P2 89.09(8) . . ?
C1 Ru1 N1 178.12(10) . . ?
C1 Ru1 C13 100.24(10) . . ?
C13 Ru1 S1 157.56(7) . . ?
C13 Ru1 P1 93.42(7) . . ?
C13 Ru1 P2 91.87(7) . . ?
C13 Ru1 N1 78.19(8) . . ?
C2 S1 Ru1 95.12(9) . . ?
C21 P1 Ru1 112.76(9) . . ?
C21 P1 C27 102.28(12) . . ?
C21 P1 C33 108.78(12) . . ?
C27 P1 Ru1 116.67(9) . . ?
C33 P1 Ru1 114.18(9) . . ?
C33 P1 C27 100.89(12) . . ?
C39 P2 Ru1 116.68(9) . . ?
C39 P2 C51 99.53(13) . . ?
C45 P2 Ru1 112.15(10) . . ?
C45 P2 C39 107.06(13) . . ?
C45 P2 C51 102.62(13) . . ?
C51 P2 Ru1 117.12(10) . . ?
C7 O2 C6 121.5(2) . . ?
C9 O4 C14 118.7(3) . . ?
N2 N1 Ru1 124.79(15) . . ?
C3 N1 Ru1 118.66(15) . . ?
C3 N1 N2 116.54(19) . . ?
C2 N2 N1 112.7(2) . . ?
C2 N3 C15 131.4(3) . . ?
O1 C1 Ru1 177.4(2) . . ?
N2 C2 S1 127.78(19) . . ?
N2 C2 N3 118.7(2) . . ?
N3 C2 S1 113.5(2) . . ?
N1 C3 C4 121.8(2) . . ?
N1 C3 C5 112.8(2) . . ?
C5 C3 C4 125.4(2) . . ?
C6 C5 C3 119.5(2) . . ?
C13 C5 C3 117.2(2) . . ?
C13 C5 C6 123.3(2) . . ?
O2 C6 C5 117.2(2) . . ?
O3 C6 O2 114.1(2) . . ?
O3 C6 C5 128.7(2) . . ?
O2 C7 C8 114.7(2) . . ?
O2 C7 C12 121.6(2) . . ?
C8 C7 C12 123.7(2) . . ?
C9 C8 C7 118.9(2) . . ?
O4 C9 C10 116.2(2) . . ?
C8 C9 O4 124.0(3) . . ?
C8 C9 C10 119.8(2) . . ?
C11 C10 C9 120.5(2) . . ?
C10 C11 C12 122.3(2) . . ?
C7 C12 C11 114.8(2) . . ?
C7 C12 C13 120.0(2) . . ?
C11 C12 C13 125.0(2) . . ?
C5 C13 Ru1 112.70(16) . . ?
C5 C13 C12 115.5(2) . . ?
C12 C13 Ru1 131.84(17) . . ?
C16 C15 N3 116.9(3) . . ?
C20 C15 N3 124.6(3) . . ?
C20 C15 C16 118.4(3) . . ?
C17 C16 C15 120.7(3) . . ?
C18 C17 C16 120.6(3) . . ?
C19 C18 C17 118.8(3) . . ?
C18 C19 C20 122.1(3) . . ?
C15 C20 C19 119.4(3) . . ?
C22 C21 P1 120.0(2) . . ?
C22 C21 C26 117.2(2) . . ?
C26 C21 P1 122.3(2) . . ?
C21 C22 C23 121.7(3) . . ?
C24 C23 C22 119.6(3) . . ?
C25 C24 C23 119.6(3) . . ?
C24 C25 C26 121.1(3) . . ?
C25 C26 C21 120.7(3) . . ?
C28 C27 P1 119.3(2) . . ?
C32 C27 P1 122.4(2) . . ?
C32 C27 C28 118.3(2) . . ?
C29 C28 C27 120.5(3) . . ?
C30 C29 C28 120.3(3) . . ?
C29 C30 C31 120.3(3) . . ?
C30 C31 C32 119.7(3) . . ?
C27 C32 C31 121.0(3) . . ?
C34 C33 P1 119.4(2) . . ?
C38 C33 P1 122.3(2) . . ?
C38 C33 C34 117.8(2) . . ?
C35 C34 C33 120.6(3) . . ?
C36 C35 C34 120.5(3) . . ?
C35 C36 C37 119.9(3) . . ?
C36 C37 C38 120.1(3) . . ?
C33 C38 C37 121.1(3) . . ?
C40 C39 P2 116.6(2) . . ?
C40 C39 C44 117.9(3) . . ?
C44 C39 P2 125.4(2) . . ?
C41 C40 C39 121.4(3) . . ?
C42 C41 C40 120.0(3) . . ?
C43 C42 C41 119.7(3) . . ?
C42 C43 C44 121.0(3) . . ?
C39 C44 C43 119.9(3) . . ?
C46 C45 P2 120.6(2) . . ?
C50 C45 P2 119.8(3) . . ?
C50 C45 C46 119.0(3) . . ?
C45 C46 C47 119.0(4) . . ?
C48 C47 C46 120.2(4) . . ?
C49 C48 C47 121.1(4) . . ?
C48 C49 C50 119.4(4) . . ?
C49 C50 C45 121.3(4) . . ?
C52 C51 P2 122.9(2) . . ?
C52 C51 C56 117.9(3) . . ?
C56 C51 P2 119.2(2) . . ?
C53 C52 C51 120.9(3) . . ?
C54 C53 C52 120.5(4) . . ?
C55 C54 C53 119.7(3) . . ?
C54 C55 C56 121.2(4) . . ?
C51 C56 C55 119.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_ruh7a2
_database_code_depnum_ccdc_archive 'CCDC 1580121'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H41 N3 O4 P2 Ru S, C H4 O'
_chemical_formula_sum            'C51 H45 N3 O5 P2 Ru S'
_chemical_formula_weight         974.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 P2 O4 N3 S1 C50 H45'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0569(5)
_cell_length_b                   13.7232(5)
_cell_length_c                   13.8479(5)
_cell_angle_alpha                89.094(3)
_cell_angle_beta                 75.301(3)
_cell_angle_gamma                70.576(3)
_cell_volume                     2257.10(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8480
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9990
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21925
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.501
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  56.00   1.00   54.52    --  -11.62  57.00  30.00   89
  2  ω     -6.00  25.00   1.00   54.52    --    9.75  19.00 -90.00   31
  3  ω    -35.00  63.00   1.00   54.52    --  -11.62  77.00  90.00   98
  4  ω    -82.00  17.00   1.00   54.52    --  -11.62 -57.00-120.00   99
  5  ω    -68.00 -35.00   1.00   54.52    --    9.75-179.00  30.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114431000
_diffrn_orient_matrix_UB_12      0.0522518000
_diffrn_orient_matrix_UB_13      0.0161006000
_diffrn_orient_matrix_UB_21      0.0445366000
_diffrn_orient_matrix_UB_22      -0.0161821000
_diffrn_orient_matrix_UB_23      0.0236442000
_diffrn_orient_matrix_UB_31      0.0380939000
_diffrn_orient_matrix_UB_32      0.0053482000
_diffrn_orient_matrix_UB_33      -0.0447410000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8354
_reflns_number_total             10636
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C51(H51A,H51B,H51C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.75606(2) 0.74201(2) 0.69967(2) 0.02326(6) Uani 1 1 d . . . . .
S1 S 0.79207(5) 0.77250(5) 0.86040(5) 0.03798(16) Uani 1 1 d . . . . .
P1 P 0.65403(5) 0.63557(5) 0.78118(4) 0.02721(14) Uani 1 1 d . . . . .
P2 P 0.87208(5) 0.83851(5) 0.62309(5) 0.02799(14) Uani 1 1 d . . . . .
O1 O 0.95237(14) 0.55052(15) 0.61067(14) 0.0464(5) Uani 1 1 d . . . . .
O2 O 0.52429(13) 0.83310(14) 0.46192(13) 0.0408(5) Uani 1 1 d . . . . .
O3 O 0.39821(15) 0.94758(17) 0.57654(16) 0.0592(6) Uani 1 1 d . . . . .
O4 O 0.77787(18) 0.59291(18) 0.19473(14) 0.0637(7) Uani 1 1 d . . . . .
N1 N 0.61822(15) 0.87505(15) 0.76220(14) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.59452(17) 0.92354(16) 0.85683(15) 0.0346(5) Uani 1 1 d . . . . .
N3 N 0.6507(3) 0.9157(2) 1.0007(2) 0.0552(8) Uani 1 1 d . . . . .
H3A H 0.598(3) 0.964(3) 1.024(3) 0.071(12) Uiso 1 1 d . . . . .
H3B H 0.700(3) 0.895(3) 1.024(3) 0.083(15) Uiso 1 1 d . . . . .
C1 C 0.87600(19) 0.6244(2) 0.64320(17) 0.0299(5) Uani 1 1 d . . . . .
C2 C 0.6696(2) 0.8793(2) 0.90446(19) 0.0349(6) Uani 1 1 d . . . . .
C3 C 0.54571(18) 0.91454(18) 0.71008(17) 0.0276(5) Uani 1 1 d . . . . .
C4 C 0.57216(17) 0.85571(18) 0.61474(17) 0.0258(5) Uani 1 1 d . . . . .
C5 C 0.67188(17) 0.76937(18) 0.58835(16) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.69847(18) 0.71873(18) 0.48917(17) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.79740(19) 0.6364(2) 0.44414(18) 0.0347(6) Uani 1 1 d . . . . .
H7 H 0.849545 0.608489 0.480875 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8199(2) 0.5957(2) 0.34881(19) 0.0408(7) Uani 1 1 d . . . . .
H8 H 0.885431 0.540012 0.322613 0.049 Uiso 1 1 calc R . . . .
C9 C 0.7458(2) 0.6369(2) 0.29058(19) 0.0381(6) Uani 1 1 d . . . . .
C10 C 0.6472(2) 0.7172(2) 0.33047(18) 0.0365(6) Uani 1 1 d . . . . .
H10 H 0.596257 0.745408 0.292685 0.044 Uiso 1 1 calc R . . . .
C11 C 0.62579(18) 0.75492(19) 0.42823(18) 0.0293(5) Uani 1 1 d . . . . .
C12 C 0.49260(19) 0.8845(2) 0.55497(19) 0.0344(6) Uani 1 1 d . . . . .
C13 C 0.4496(2) 1.0136(2) 0.7451(2) 0.0399(6) Uani 1 1 d . . . . .
H13A H 0.386183 0.998853 0.786468 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.429440 1.047899 0.688203 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.471364 1.057619 0.782953 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.7114(4) 0.6408(4) 0.1297(3) 0.0965(16) Uani 1 1 d . . . . .
H14A H 0.744227 0.604716 0.064412 0.145 Uiso 1 1 calc GR . . . .
H14B H 0.708036 0.711588 0.125125 0.145 Uiso 1 1 calc GR . . . .
H14C H 0.636699 0.638528 0.155243 0.145 Uiso 1 1 calc GR . . . .
C15 C 0.7234(2) 0.5362(2) 0.85638(19) 0.0354(6) Uani 1 1 d . . . . .
C16 C 0.8335(2) 0.5162(2) 0.8590(2) 0.0405(6) Uani 1 1 d . . . . .
H16 H 0.874255 0.555358 0.823220 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8842(3) 0.4385(3) 0.9144(2) 0.0569(8) Uani 1 1 d . . . . .
H17 H 0.958710 0.425296 0.914750 0.068 Uiso 1 1 calc R . . . .
C18 C 0.8247(3) 0.3812(3) 0.9686(3) 0.0716(10) Uani 1 1 d . . . . .
H18 H 0.858419 0.329633 1.006243 0.086 Uiso 1 1 calc R . . . .
C19 C 0.7150(4) 0.4004(3) 0.9670(3) 0.0761(11) Uani 1 1 d . . . . .
H19 H 0.674370 0.361607 1.003778 0.091 Uiso 1 1 calc R . . . .
C20 C 0.6650(3) 0.4763(3) 0.9114(2) 0.0577(8) Uani 1 1 d . . . . .
H20 H 0.590872 0.488021 0.910472 0.069 Uiso 1 1 calc R . . . .
C21 C 0.6136(2) 0.5547(2) 0.70369(19) 0.0343(6) Uani 1 1 d . . . . .
C22 C 0.6948(2) 0.4979(2) 0.6197(2) 0.0477(7) Uani 1 1 d . . . . .
H22 H 0.765855 0.504211 0.603330 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6716(3) 0.4324(3) 0.5602(2) 0.0639(10) Uani 1 1 d . . . . .
H23 H 0.727126 0.394759 0.504625 0.077 Uiso 1 1 calc R . . . .
C24 C 0.5684(3) 0.4228(3) 0.5825(3) 0.0649(10) Uani 1 1 d . . . . .
H24 H 0.552799 0.379325 0.541724 0.078 Uiso 1 1 calc R . . . .
C25 C 0.4866(3) 0.4773(3) 0.6655(3) 0.0692(10) Uani 1 1 d . . . . .
H25 H 0.415752 0.470601 0.680872 0.083 Uiso 1 1 calc R . . . .
C26 C 0.5096(2) 0.5425(2) 0.7263(3) 0.0537(8) Uani 1 1 d . . . . .
H26 H 0.454377 0.578255 0.782872 0.064 Uiso 1 1 calc R . . . .
C27 C 0.52295(19) 0.7124(2) 0.86864(19) 0.0346(6) Uani 1 1 d . . . . .
C28 C 0.4312(2) 0.7673(2) 0.8344(2) 0.0448(7) Uani 1 1 d . . . . .
H28 H 0.433890 0.758707 0.767206 0.054 Uiso 1 1 calc R . . . .
C29 C 0.3351(2) 0.8351(2) 0.8989(3) 0.0634(10) Uani 1 1 d . . . . .
H29 H 0.272824 0.869941 0.875459 0.076 Uiso 1 1 calc R . . . .
C30 C 0.3319(3) 0.8508(3) 0.9971(3) 0.0758(12) Uani 1 1 d . . . . .
H30 H 0.267524 0.896658 1.040240 0.091 Uiso 1 1 calc R . . . .
C31 C 0.4226(3) 0.7994(3) 1.0319(3) 0.0708(11) Uani 1 1 d . . . . .
H31 H 0.420551 0.810858 1.098491 0.085 Uiso 1 1 calc R . . . .
C32 C 0.5179(2) 0.7301(3) 0.9680(2) 0.0509(8) Uani 1 1 d . . . . .
H32 H 0.579404 0.694929 0.992320 0.061 Uiso 1 1 calc R . . . .
C33 C 0.90995(19) 0.8229(2) 0.48531(18) 0.0326(6) Uani 1 1 d . . . . .
C34 C 1.0028(2) 0.7376(2) 0.4373(2) 0.0447(7) Uani 1 1 d . . . . .
H34 H 1.048468 0.695397 0.474053 0.054 Uiso 1 1 calc R . . . .
C35 C 1.0268(3) 0.7161(3) 0.3348(2) 0.0560(9) Uani 1 1 d . . . . .
H35 H 1.089173 0.659663 0.303089 0.067 Uiso 1 1 calc R . . . .
C36 C 0.9598(3) 0.7768(3) 0.2800(2) 0.0571(9) Uani 1 1 d . . . . .
H36 H 0.975920 0.761007 0.211507 0.069 Uiso 1 1 calc R . . . .
C37 C 0.8689(2) 0.8610(3) 0.3259(2) 0.0557(8) Uani 1 1 d . . . . .
H37 H 0.824002 0.903230 0.288635 0.067 Uiso 1 1 calc R . . . .
C38 C 0.8442(2) 0.8830(2) 0.4284(2) 0.0456(7) Uani 1 1 d . . . . .
H38 H 0.781689 0.939697 0.459332 0.055 Uiso 1 1 calc R . . . .
C39 C 1.01364(19) 0.7999(2) 0.6447(2) 0.0360(6) Uani 1 1 d . . . . .
C40 C 1.0871(2) 0.8503(2) 0.5966(2) 0.0490(7) Uani 1 1 d . . . . .
H40 H 1.064332 0.901894 0.554431 0.059 Uiso 1 1 calc R . . . .
C41 C 1.1937(2) 0.8242(3) 0.6112(3) 0.0568(9) Uani 1 1 d . . . . .
H41 H 1.241562 0.859308 0.580328 0.068 Uiso 1 1 calc R . . . .
C42 C 1.2284(2) 0.7467(3) 0.6710(3) 0.0588(9) Uani 1 1 d . . . . .
H42 H 1.300285 0.729245 0.680246 0.071 Uiso 1 1 calc R . . . .
C43 C 1.1588(2) 0.6941(3) 0.7176(2) 0.0540(8) Uani 1 1 d . . . . .
H43 H 1.183669 0.640599 0.757235 0.065 Uiso 1 1 calc R . . . .
C44 C 1.0502(2) 0.7218(2) 0.7049(2) 0.0416(7) Uani 1 1 d . . . . .
H44 H 1.002224 0.687353 0.737225 0.050 Uiso 1 1 calc R . . . .
C45 C 0.81496(19) 0.9777(2) 0.65930(18) 0.0325(6) Uani 1 1 d . . . . .
C46 C 0.8611(2) 1.0215(2) 0.7202(2) 0.0463(7) Uani 1 1 d . . . . .
H46 H 0.921332 0.979669 0.742795 0.056 Uiso 1 1 calc R . . . .
C47 C 0.8173(3) 1.1274(3) 0.7471(2) 0.0548(8) Uani 1 1 d . . . . .
H47 H 0.848651 1.155967 0.787492 0.066 Uiso 1 1 calc R . . . .
C48 C 0.7286(3) 1.1898(2) 0.7147(2) 0.0519(8) Uani 1 1 d . . . . .
H48 H 0.701247 1.260873 0.731257 0.062 Uiso 1 1 calc R . . . .
C49 C 0.6802(2) 1.1474(2) 0.6580(2) 0.0474(7) Uani 1 1 d . . . . .
H49 H 0.619036 1.189714 0.636788 0.057 Uiso 1 1 calc R . . . .
C50 C 0.7215(2) 1.0419(2) 0.6318(2) 0.0384(6) Uani 1 1 d . . . . .
H50 H 0.686100 1.013653 0.595184 0.046 Uiso 1 1 calc R . . . .
O5 O 0.9556(19) 0.926(3) 1.0543(12) 0.65(2) Uani 1 1 d . . . . .
H5 H 1.005182 0.884459 1.075212 0.979 Uiso 1 1 calc GR . . . .
C51 C 0.986(2) 0.916(4) 0.952(3) 0.70(3) Uani 1 1 d . . . . .
H51A H 1.065327 0.900900 0.927160 1.052 Uiso 1 1 calc GR . . . .
H51B H 0.946523 0.979158 0.926590 1.052 Uiso 1 1 calc GR . . . .
H51C H 0.965971 0.860210 0.929276 1.052 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.4579(7) . ?
Ru1 P1 2.3793(7) . ?
Ru1 P2 2.3767(6) . ?
Ru1 N1 2.0966(18) . ?
Ru1 C1 1.846(2) . ?
Ru1 C5 2.072(2) . ?
S1 C2 1.746(3) . ?
P1 C15 1.838(3) . ?
P1 C21 1.837(2) . ?
P1 C27 1.815(2) . ?
P2 C33 1.842(3) . ?
P2 C39 1.847(2) . ?
P2 C45 1.830(3) . ?
O1 C1 1.157(3) . ?
O2 C11 1.372(3) . ?
O2 C12 1.376(3) . ?
O3 C12 1.212(3) . ?
O4 C9 1.370(3) . ?
O4 C14 1.413(4) . ?
N1 N2 1.393(3) . ?
N1 C3 1.305(3) . ?
N2 C2 1.298(3) . ?
N3 C2 1.363(3) . ?
C3 C4 1.460(3) . ?
C3 C13 1.495(3) . ?
C4 C5 1.407(3) . ?
C4 C12 1.440(3) . ?
C5 C6 1.455(3) . ?
C6 C7 1.406(3) . ?
C6 C11 1.392(3) . ?
C7 C8 1.363(3) . ?
C8 C9 1.387(4) . ?
C9 C10 1.376(3) . ?
C10 C11 1.383(3) . ?
C15 C16 1.381(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.370(5) . ?
C18 C19 1.374(5) . ?
C19 C20 1.372(5) . ?
C21 C22 1.392(3) . ?
C21 C26 1.380(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.355(4) . ?
C24 C25 1.377(5) . ?
C25 C26 1.390(4) . ?
C27 C28 1.380(4) . ?
C27 C32 1.383(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.368(5) . ?
C30 C31 1.363(6) . ?
C31 C32 1.384(4) . ?
C33 C34 1.397(3) . ?
C33 C38 1.375(4) . ?
C34 C35 1.388(4) . ?
C35 C36 1.367(5) . ?
C36 C37 1.370(4) . ?
C37 C38 1.388(4) . ?
C39 C40 1.395(4) . ?
C39 C44 1.380(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.365(5) . ?
C42 C43 1.375(5) . ?
C43 C44 1.397(4) . ?
C45 C46 1.396(4) . ?
C45 C50 1.386(4) . ?
C46 C47 1.391(4) . ?
C47 C48 1.367(5) . ?
C48 C49 1.366(4) . ?
C49 C50 1.385(4) . ?
O5 C51 1.37(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
P1 Ru1 S1 88.05(2) . . ?
P2 Ru1 S1 89.09(2) . . ?
P2 Ru1 P1 174.82(2) . . ?
N1 Ru1 S1 78.39(6) . . ?
N1 Ru1 P1 90.26(5) . . ?
N1 Ru1 P2 93.39(5) . . ?
C1 Ru1 S1 102.54(7) . . ?
C1 Ru1 P1 89.41(8) . . ?
C1 Ru1 P2 87.00(8) . . ?
C1 Ru1 N1 179.00(9) . . ?
C1 Ru1 C5 100.49(9) . . ?
C5 Ru1 S1 156.97(6) . . ?
C5 Ru1 P1 92.42(6) . . ?
C5 Ru1 P2 91.90(6) . . ?
C5 Ru1 N1 78.58(8) . . ?
C2 S1 Ru1 96.04(9) . . ?
C15 P1 Ru1 116.99(8) . . ?
C21 P1 Ru1 118.36(9) . . ?
C21 P1 C15 99.51(12) . . ?
C27 P1 Ru1 111.21(9) . . ?
C27 P1 C15 104.16(12) . . ?
C27 P1 C21 104.86(11) . . ?
C33 P2 Ru1 112.77(8) . . ?
C33 P2 C39 100.22(11) . . ?
C39 P2 Ru1 116.54(10) . . ?
C45 P2 Ru1 115.52(7) . . ?
C45 P2 C33 107.32(12) . . ?
C45 P2 C39 102.86(11) . . ?
C11 O2 C12 121.73(19) . . ?
C9 O4 C14 117.5(2) . . ?
N2 N1 Ru1 125.62(15) . . ?
C3 N1 Ru1 117.82(15) . . ?
C3 N1 N2 116.52(19) . . ?
C2 N2 N1 112.93(19) . . ?
O1 C1 Ru1 177.7(2) . . ?
N2 C2 S1 126.90(19) . . ?
N2 C2 N3 117.9(2) . . ?
N3 C2 S1 115.2(2) . . ?
N1 C3 C4 113.4(2) . . ?
N1 C3 C13 121.6(2) . . ?
C4 C3 C13 124.9(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C12 122.9(2) . . ?
C12 C4 C3 118.9(2) . . ?
C4 C5 Ru1 112.12(15) . . ?
C4 C5 C6 115.6(2) . . ?
C6 C5 Ru1 132.27(16) . . ?
C7 C6 C5 125.5(2) . . ?
C11 C6 C5 120.1(2) . . ?
C11 C6 C7 114.4(2) . . ?
C8 C7 C6 122.6(2) . . ?
C7 C8 C9 120.5(2) . . ?
O4 C9 C8 116.0(2) . . ?
O4 C9 C10 124.3(2) . . ?
C10 C9 C8 119.7(2) . . ?
C9 C10 C11 118.3(2) . . ?
O2 C11 C6 121.6(2) . . ?
O2 C11 C10 113.9(2) . . ?
C10 C11 C6 124.5(2) . . ?
O2 C12 C4 117.4(2) . . ?
O3 C12 O2 114.2(2) . . ?
O3 C12 C4 128.4(2) . . ?
C16 C15 P1 122.5(2) . . ?
C16 C15 C20 117.9(3) . . ?
C20 C15 P1 119.6(2) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 120.3(4) . . ?
C19 C20 C15 121.1(3) . . ?
C22 C21 P1 117.99(19) . . ?
C26 C21 P1 124.12(19) . . ?
C26 C21 C22 117.8(2) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C26 120.1(3) . . ?
C21 C26 C25 120.7(3) . . ?
C28 C27 P1 120.4(2) . . ?
C28 C27 C32 118.1(2) . . ?
C32 C27 P1 120.8(2) . . ?
C27 C28 C29 120.8(3) . . ?
C30 C29 C28 119.9(3) . . ?
C31 C30 C29 120.3(3) . . ?
C30 C31 C32 119.9(3) . . ?
C27 C32 C31 120.9(3) . . ?
C34 C33 P2 118.0(2) . . ?
C38 C33 P2 123.34(19) . . ?
C38 C33 C34 118.2(2) . . ?
C35 C34 C33 120.0(3) . . ?
C36 C35 C34 120.7(3) . . ?
C35 C36 C37 119.9(3) . . ?
C36 C37 C38 119.7(3) . . ?
C33 C38 C37 121.5(3) . . ?
C40 C39 P2 118.6(2) . . ?
C44 C39 P2 122.6(2) . . ?
C44 C39 C40 118.8(2) . . ?
C41 C40 C39 120.4(3) . . ?
C42 C41 C40 119.9(3) . . ?
C41 C42 C43 120.9(3) . . ?
C42 C43 C44 119.3(3) . . ?
C39 C44 C43 120.5(3) . . ?
C46 C45 P2 120.6(2) . . ?
C50 C45 P2 121.37(19) . . ?
C50 C45 C46 117.9(2) . . ?
C47 C46 C45 120.2(3) . . ?
C48 C47 C46 120.6(3) . . ?
C49 C48 C47 119.7(3) . . ?
C48 C49 C50 120.4(3) . . ?
C49 C50 C45 120.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_ruh7a3
_database_code_depnum_ccdc_archive 'CCDC 1580122'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H43 N3 O4 P2 Ru S'
_chemical_formula_sum            'C51 H43 N3 O4 P2 Ru S'
_chemical_formula_weight         956.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2016(7)
_cell_length_b                   13.4519(7)
_cell_length_c                   15.1541(9)
_cell_angle_alpha                82.857(4)
_cell_angle_beta                 79.550(5)
_cell_angle_gamma                65.934(5)
_cell_volume                     2229.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7570
_cell_measurement_theta_min      3.6050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.355
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  83.00   1.00   14.66    --    9.90  57.00  30.00  101
  2  ω    -79.00 -34.00   1.00   14.66    --    9.90-179.00   0.00   45
  3  ω    -15.00  84.00   1.00   14.66    --    9.90  38.00 120.00   99
  4  ω    -42.00  46.00   1.00   14.66    --    9.90 -19.00  90.00   88
  5  ω    -62.00  38.00   1.00   14.66    --    9.90 -57.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0052519000
_diffrn_orient_matrix_UB_12      -0.0186298000
_diffrn_orient_matrix_UB_13      -0.0401925000
_diffrn_orient_matrix_UB_21      0.0376484000
_diffrn_orient_matrix_UB_22      -0.0540145000
_diffrn_orient_matrix_UB_23      0.0130563000
_diffrn_orient_matrix_UB_31      -0.0519080000
_diffrn_orient_matrix_UB_32      -0.0089882000
_diffrn_orient_matrix_UB_33      0.0220580000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7740
_reflns_number_total             10577
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2330
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H7), C8(H8), C10(H10), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.91333(3) 0.67377(2) 0.72742(2) 0.03590(15) Uani 1 1 d . . . . .
S1 S 0.98484(11) 0.57349(9) 0.86598(7) 0.0464(3) Uani 1 1 d . . . . .
P1 P 1.10660(11) 0.68191(9) 0.69345(8) 0.0408(3) Uani 1 1 d . . . . .
P2 P 0.73170(10) 0.64300(9) 0.77238(7) 0.0387(3) Uani 1 1 d . . . . .
O1 O 1.0007(4) 0.4965(3) 0.5977(2) 0.0667(10) Uani 1 1 d . . . . .
O2 O 0.5986(4) 1.0787(3) 0.6976(3) 0.0763(12) Uani 1 1 d . . . . .
O3 O 0.6489(3) 0.9971(3) 0.5715(2) 0.0586(9) Uani 1 1 d . . . . .
O4 O 0.7684(4) 0.8610(3) 0.2795(2) 0.0690(11) Uani 1 1 d . . . . .
N1 N 0.8464(3) 0.7993(3) 0.8155(2) 0.0374(8) Uani 1 1 d . . . . .
N2 N 0.8649(4) 0.7882(3) 0.9045(2) 0.0469(9) Uani 1 1 d . . . . .
N3 N 0.9407(4) 0.6688(4) 1.0182(3) 0.0591(11) Uani 1 1 d . . . . .
H3 H 0.9876 0.6051 1.0368 0.071 Uiso 1 1 calc R . . . .
C1 C 0.9669(4) 0.5653(3) 0.6466(3) 0.0402(9) Uani 1 1 d . . . . .
C2 C 0.9246(4) 0.6873(4) 0.9317(3) 0.0451(10) Uani 1 1 d . . . . .
C3 C 0.7789(4) 0.8975(4) 0.7863(3) 0.0432(10) Uani 1 1 d . . . . .
C4 C 0.7587(4) 0.9028(3) 0.6934(3) 0.0416(10) Uani 1 1 d . . . . .
C5 C 0.8239(4) 0.8080(3) 0.6456(3) 0.0362(9) Uani 1 1 d . . . . .
C6 C 0.8114(4) 0.8201(3) 0.5516(3) 0.0421(10) Uani 1 1 d . . . . .
C7 C 0.8832(5) 0.7439(4) 0.4871(3) 0.0496(11) Uani 1 1 d . . . . .
H7 H 0.9438 0.6796 0.5055 0.060 Uiso 1 1 calc R . . . .
C8 C 0.8676(5) 0.7605(4) 0.3990(3) 0.0545(12) Uani 1 1 d . . . . .
H8 H 0.9185 0.7086 0.3585 0.065 Uiso 1 1 calc R . . . .
C9 C 0.7772(5) 0.8533(4) 0.3692(3) 0.0539(12) Uani 1 1 d . . . . .
C10 C 0.7025(5) 0.9312(4) 0.4285(3) 0.0544(12) Uani 1 1 d . . . . .
H10 H 0.6402 0.9937 0.4096 0.065 Uiso 1 1 calc R . . . .
C11 C 0.7231(4) 0.9137(3) 0.5177(3) 0.0455(10) Uani 1 1 d . . . . .
C12 C 0.6673(5) 0.9981(4) 0.6581(3) 0.0515(11) Uani 1 1 d . . . . .
C13 C 0.7327(6) 0.9923(4) 0.8449(4) 0.0626(14) Uani 1 1 d . . . . .
H13A H 0.6587 0.9958 0.8820 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.7176 1.0585 0.8079 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.7921 0.9833 0.8823 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.8805(6) 0.7544(5) 1.0810(4) 0.0748(17) Uani 1 1 d . . . . .
H14A H 0.9116 0.8103 1.0651 0.112 Uiso 1 1 calc GR . . . .
H14B H 0.8952 0.7245 1.1407 0.112 Uiso 1 1 calc GR . . . .
H14C H 0.7949 0.7850 1.0787 0.112 Uiso 1 1 calc GR . . . .
C15 C 0.6725(7) 0.9502(6) 0.2466(4) 0.085(2) Uani 1 1 d . . . . .
H15A H 0.6791 0.9468 0.1828 0.127 Uiso 1 1 calc GR . . . .
H15B H 0.6762 1.0169 0.2592 0.127 Uiso 1 1 calc GR . . . .
H15C H 0.5966 0.9479 0.2753 0.127 Uiso 1 1 calc GR . . . .
C16 C 1.1337(5) 0.7590(5) 0.7724(4) 0.0568(13) Uani 1 1 d . . . . .
C17 C 1.2115(7) 0.7051(7) 0.8358(4) 0.084(2) Uani 1 1 d . . . . .
H17 H 1.2545 0.6300 0.8349 0.101 Uiso 1 1 calc R . . . .
C18 C 1.2255(10) 0.7627(10) 0.9008(6) 0.119(3) Uani 1 1 d . . . . .
H18 H 1.2782 0.7263 0.9425 0.143 Uiso 1 1 calc R . . . .
C19 C 1.1620(12) 0.8716(12) 0.9027(7) 0.138(5) Uani 1 1 d . . . . .
H19 H 1.1703 0.9099 0.9464 0.165 Uiso 1 1 calc R . . . .
C20 C 1.0862(9) 0.9258(8) 0.8415(6) 0.104(3) Uani 1 1 d . . . . .
H20 H 1.0450 1.0011 0.8428 0.124 Uiso 1 1 calc R . . . .
C21 C 1.0692(7) 0.8703(6) 0.7767(5) 0.080(2) Uani 1 1 d . . . . .
H21 H 1.0147 0.9080 0.7366 0.096 Uiso 1 1 calc R . . . .
C22 C 1.2388(4) 0.5498(4) 0.6931(3) 0.0465(10) Uani 1 1 d . . . . .
C23 C 1.3525(5) 0.5494(5) 0.6633(4) 0.0658(15) Uani 1 1 d . . . . .
H23 H 1.3602 0.6153 0.6458 0.079 Uiso 1 1 calc R . . . .
C24 C 1.4553(5) 0.4541(6) 0.6586(5) 0.0771(18) Uani 1 1 d . . . . .
H24 H 1.5311 0.4558 0.6377 0.092 Uiso 1 1 calc R . . . .
C25 C 1.4447(5) 0.3567(5) 0.6850(4) 0.0695(16) Uani 1 1 d . . . . .
H25 H 1.5138 0.2923 0.6833 0.083 Uiso 1 1 calc R . . . .
C26 C 1.3337(5) 0.3538(4) 0.7138(4) 0.0585(13) Uani 1 1 d . . . . .
H26 H 1.3267 0.2876 0.7308 0.070 Uiso 1 1 calc R . . . .
C27 C 1.2295(5) 0.4517(4) 0.7176(3) 0.0487(11) Uani 1 1 d . . . . .
H27 H 1.1536 0.4497 0.7369 0.058 Uiso 1 1 calc R . . . .
C28 C 1.1410(4) 0.7362(4) 0.5790(3) 0.0486(11) Uani 1 1 d . . . . .
C29 C 1.1253(5) 0.8444(5) 0.5579(4) 0.0663(15) Uani 1 1 d . . . . .
H29 H 1.1015 0.8929 0.6032 0.080 Uiso 1 1 calc R . . . .
C30 C 1.1457(6) 0.8795(6) 0.4677(5) 0.084(2) Uani 1 1 d . . . . .
H30 H 1.1341 0.9521 0.4534 0.101 Uiso 1 1 calc R . . . .
C31 C 1.1819(6) 0.8102(7) 0.4017(5) 0.085(2) Uani 1 1 d . . . . .
H31 H 1.1943 0.8355 0.3423 0.102 Uiso 1 1 calc R . . . .
C32 C 1.2009(6) 0.7015(7) 0.4209(4) 0.081(2) Uani 1 1 d . . . . .
H32 H 1.2274 0.6533 0.3752 0.097 Uiso 1 1 calc R . . . .
C33 C 1.1795(6) 0.6663(5) 0.5099(4) 0.0668(15) Uani 1 1 d . . . . .
H33 H 1.1914 0.5936 0.5234 0.080 Uiso 1 1 calc R . . . .
C34 C 0.6491(4) 0.7020(4) 0.8790(3) 0.0488(11) Uani 1 1 d . . . . .
C35 C 0.5729(5) 0.8119(5) 0.8840(4) 0.0589(13) Uani 1 1 d . . . . .
H35 H 0.5562 0.8561 0.8318 0.071 Uiso 1 1 calc R . . . .
C36 C 0.5223(6) 0.8549(6) 0.9671(5) 0.0772(18) Uani 1 1 d . . . . .
H36 H 0.4705 0.9281 0.9705 0.093 Uiso 1 1 calc R . . . .
C37 C 0.5477(6) 0.7905(7) 1.0449(5) 0.085(2) Uani 1 1 d . . . . .
H37 H 0.5122 0.8202 1.1005 0.102 Uiso 1 1 calc R . . . .
C38 C 0.6244(6) 0.6840(7) 1.0408(4) 0.0758(18) Uani 1 1 d . . . . .
H38 H 0.6433 0.6412 1.0934 0.091 Uiso 1 1 calc R . . . .
C39 C 0.6745(5) 0.6390(5) 0.9581(3) 0.0616(14) Uani 1 1 d . . . . .
H39 H 0.7260 0.5657 0.9557 0.074 Uiso 1 1 calc R . . . .
C40 C 0.7457(5) 0.5011(4) 0.7956(3) 0.0483(11) Uani 1 1 d . . . . .
C41 C 0.6422(6) 0.4805(5) 0.8198(4) 0.0728(17) Uani 1 1 d . . . . .
H41 H 0.5669 0.5387 0.8229 0.087 Uiso 1 1 calc R . . . .
C42 C 0.6467(8) 0.3770(7) 0.8393(5) 0.090(2) Uani 1 1 d . . . . .
H42 H 0.5754 0.3656 0.8556 0.108 Uiso 1 1 calc R . . . .
C43 C 0.7571(8) 0.2900(6) 0.8349(5) 0.083(2) Uani 1 1 d . . . . .
H43 H 0.7602 0.2196 0.8485 0.100 Uiso 1 1 calc R . . . .
C44 C 0.8620(7) 0.3060(5) 0.8108(5) 0.0761(18) Uani 1 1 d . . . . .
H44 H 0.9366 0.2471 0.8075 0.091 Uiso 1 1 calc R . . . .
C45 C 0.8561(5) 0.4123(4) 0.7910(4) 0.0578(13) Uani 1 1 d . . . . .
H45 H 0.9276 0.4236 0.7745 0.069 Uiso 1 1 calc R . . . .
C46 C 0.6256(4) 0.6885(4) 0.6912(3) 0.0477(11) Uani 1 1 d . . . . .
C47 C 0.5014(5) 0.7489(4) 0.7099(4) 0.0601(13) Uani 1 1 d . . . . .
H47 H 0.4659 0.7686 0.7682 0.072 Uiso 1 1 calc R . . . .
C48 C 0.4306(6) 0.7798(5) 0.6415(5) 0.0732(17) Uani 1 1 d . . . . .
H48 H 0.3479 0.8214 0.6546 0.088 Uiso 1 1 calc R . . . .
C49 C 0.4790(7) 0.7508(6) 0.5553(5) 0.083(2) Uani 1 1 d . . . . .
H49 H 0.4301 0.7731 0.5102 0.099 Uiso 1 1 calc R . . . .
C50 C 0.6007(7) 0.6885(7) 0.5359(4) 0.080(2) Uani 1 1 d . . . . .
H50 H 0.6347 0.6671 0.4778 0.096 Uiso 1 1 calc R . . . .
C51 C 0.6729(6) 0.6575(5) 0.6040(4) 0.0637(14) Uani 1 1 d . . . . .
H51 H 0.7552 0.6148 0.5906 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.4475(12) . ?
Ru1 P1 2.3652(12) . ?
Ru1 P2 2.3827(11) . ?
Ru1 N1 2.084(3) . ?
Ru1 C1 1.853(4) . ?
Ru1 C5 2.077(4) . ?
S1 C2 1.753(5) . ?
P1 C16 1.831(5) . ?
P1 C22 1.850(5) . ?
P1 C28 1.841(5) . ?
P2 C34 1.825(5) . ?
P2 C40 1.840(5) . ?
P2 C46 1.819(5) . ?
O1 C1 1.151(5) . ?
O2 C12 1.214(6) . ?
O3 C11 1.369(5) . ?
O3 C12 1.374(6) . ?
O4 C9 1.372(6) . ?
O4 C15 1.405(7) . ?
N1 N2 1.387(5) . ?
N1 C3 1.311(6) . ?
N2 C2 1.306(6) . ?
N3 C2 1.338(6) . ?
N3 C14 1.448(7) . ?
C3 C4 1.461(6) . ?
C3 C13 1.498(6) . ?
C4 C5 1.406(6) . ?
C4 C12 1.433(6) . ?
C5 C6 1.443(6) . ?
C6 C7 1.407(6) . ?
C6 C11 1.394(6) . ?
C7 C8 1.361(7) . ?
C8 C9 1.378(7) . ?
C9 C10 1.376(7) . ?
C10 C11 1.394(7) . ?
C16 C17 1.394(9) . ?
C16 C21 1.382(9) . ?
C17 C18 1.401(11) . ?
C18 C19 1.351(16) . ?
C19 C20 1.356(15) . ?
C20 C21 1.396(10) . ?
C22 C23 1.377(7) . ?
C22 C27 1.370(7) . ?
C23 C24 1.378(8) . ?
C24 C25 1.372(9) . ?
C25 C26 1.360(8) . ?
C26 C27 1.407(7) . ?
C28 C29 1.392(7) . ?
C28 C33 1.381(8) . ?
C29 C30 1.401(8) . ?
C30 C31 1.342(10) . ?
C31 C32 1.385(11) . ?
C32 C33 1.388(8) . ?
C34 C35 1.392(7) . ?
C34 C39 1.386(8) . ?
C35 C36 1.381(8) . ?
C36 C37 1.377(11) . ?
C37 C38 1.357(10) . ?
C38 C39 1.385(8) . ?
C40 C41 1.378(8) . ?
C40 C45 1.387(7) . ?
C41 C42 1.367(9) . ?
C42 C43 1.375(11) . ?
C43 C44 1.362(10) . ?
C44 C45 1.399(7) . ?
C46 C47 1.391(7) . ?
C46 C51 1.385(7) . ?
C47 C48 1.385(8) . ?
C48 C49 1.367(9) . ?
C49 C50 1.371(10) . ?
C50 C51 1.392(8) . ?

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
P1 Ru1 S1 85.02(4) . . ?
P1 Ru1 P2 172.32(4) . . ?
P2 Ru1 S1 88.34(4) . . ?
N1 Ru1 S1 78.92(10) . . ?
N1 Ru1 P1 93.29(10) . . ?
N1 Ru1 P2 89.21(10) . . ?
C1 Ru1 S1 103.14(13) . . ?
C1 Ru1 P1 88.29(14) . . ?
C1 Ru1 P2 89.47(14) . . ?
C1 Ru1 N1 177.51(16) . . ?
C1 Ru1 C5 99.79(17) . . ?
C5 Ru1 S1 157.02(12) . . ?
C5 Ru1 P1 97.15(11) . . ?
C5 Ru1 P2 90.46(11) . . ?
C5 Ru1 N1 78.11(15) . . ?
C2 S1 Ru1 95.95(16) . . ?
C16 P1 Ru1 113.42(17) . . ?
C16 P1 C22 103.5(3) . . ?
C16 P1 C28 107.8(2) . . ?
C22 P1 Ru1 116.26(15) . . ?
C28 P1 Ru1 114.88(16) . . ?
C28 P1 C22 99.5(2) . . ?
C34 P2 Ru1 112.58(16) . . ?
C34 P2 C40 101.0(2) . . ?
C40 P2 Ru1 117.86(17) . . ?
C46 P2 Ru1 115.91(15) . . ?
C46 P2 C34 107.9(2) . . ?
C46 P2 C40 99.9(2) . . ?
C11 O3 C12 121.4(4) . . ?
C9 O4 C15 118.3(5) . . ?
N2 N1 Ru1 125.6(3) . . ?
C3 N1 Ru1 118.4(3) . . ?
C3 N1 N2 116.0(4) . . ?
C2 N2 N1 113.2(4) . . ?
C2 N3 C14 121.1(5) . . ?
O1 C1 Ru1 178.8(4) . . ?
N2 C2 S1 126.3(4) . . ?
N2 C2 N3 116.9(4) . . ?
N3 C2 S1 116.8(4) . . ?
N1 C3 C4 113.3(4) . . ?
N1 C3 C13 121.0(4) . . ?
C4 C3 C13 125.6(4) . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 C12 123.1(4) . . ?
C12 C4 C3 119.7(4) . . ?
C4 C5 Ru1 112.6(3) . . ?
C4 C5 C6 115.1(4) . . ?
C6 C5 Ru1 132.2(3) . . ?
C7 C6 C5 125.4(4) . . ?
C11 C6 C5 120.1(4) . . ?
C11 C6 C7 114.5(4) . . ?
C8 C7 C6 122.6(4) . . ?
C7 C8 C9 120.7(5) . . ?
O4 C9 C8 115.9(5) . . ?
O4 C9 C10 124.1(5) . . ?
C10 C9 C8 120.0(5) . . ?
C9 C10 C11 118.0(4) . . ?
O3 C11 C6 121.4(4) . . ?
O3 C11 C10 114.5(4) . . ?
C10 C11 C6 124.1(4) . . ?
O2 C12 O3 115.2(5) . . ?
O2 C12 C4 127.4(5) . . ?
O3 C12 C4 117.4(4) . . ?
C17 C16 P1 120.5(5) . . ?
C21 C16 P1 121.0(6) . . ?
C21 C16 C17 118.2(6) . . ?
C16 C17 C18 120.8(8) . . ?
C19 C18 C17 119.5(10) . . ?
C18 C19 C20 120.7(9) . . ?
C19 C20 C21 121.0(9) . . ?
C16 C21 C20 119.7(9) . . ?
C23 C22 P1 118.3(4) . . ?
C27 C22 P1 123.6(4) . . ?
C27 C22 C23 118.1(4) . . ?
C22 C23 C24 121.8(5) . . ?
C25 C24 C23 119.4(6) . . ?
C26 C25 C24 120.4(5) . . ?
C25 C26 C27 119.6(5) . . ?
C22 C27 C26 120.7(5) . . ?
C29 C28 P1 123.7(4) . . ?
C33 C28 P1 117.8(4) . . ?
C33 C28 C29 118.4(5) . . ?
C28 C29 C30 119.3(6) . . ?
C31 C30 C29 121.1(7) . . ?
C30 C31 C32 120.8(6) . . ?
C31 C32 C33 118.4(7) . . ?
C28 C33 C32 121.9(6) . . ?
C35 C34 P2 121.9(4) . . ?
C39 C34 P2 118.8(4) . . ?
C39 C34 C35 118.7(5) . . ?
C36 C35 C34 119.6(6) . . ?
C37 C36 C35 120.7(6) . . ?
C38 C37 C36 120.1(6) . . ?
C37 C38 C39 119.9(6) . . ?
C38 C39 C34 120.8(6) . . ?
C41 C40 P2 119.3(4) . . ?
C41 C40 C45 117.4(5) . . ?
C45 C40 P2 123.3(4) . . ?
C42 C41 C40 122.0(6) . . ?
C41 C42 C43 119.8(6) . . ?
C44 C43 C42 120.5(6) . . ?
C43 C44 C45 119.2(7) . . ?
C40 C45 C44 121.2(6) . . ?
C47 C46 P2 125.6(4) . . ?
C51 C46 P2 116.7(4) . . ?
C51 C46 C47 117.7(5) . . ?
C48 C47 C46 119.9(6) . . ?
C49 C48 C47 121.7(6) . . ?
C48 C49 C50 119.3(6) . . ?
C49 C50 C51 119.5(6) . . ?
C46 C51 C50 121.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.687
