# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_snskrull1
_database_code_depnum_ccdc_archive 'CCDC 2222775'
loop_
_audit_author_name
_audit_author_address
'Swaraj Sengupta'
;Department of Chemical Engineering, Birla institute of Technology Mesra, Ranchi, India
India
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ru_LL_1
_chemical_formula_moiety         'C26 H22 N7 O3 Ru S, Cl O6, 2(H2 O), C2 H6 O S'
_chemical_formula_sum            'C28 H32 Cl N7 O12 Ru S2'
_chemical_formula_weight         859.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.7530(2)
_cell_length_b                   12.5652(4)
_cell_length_c                   14.8182(5)
_cell_angle_alpha                74.414(3)
_cell_angle_beta                 72.884(2)
_cell_angle_gamma                74.855(2)
_cell_volume                     1806.65(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17834
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4000
_cell_measurement_theta_min      3.6550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65537
_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            'metallic reddish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4324
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  80.00   1.00   31.00    --   10.07  57.00 -30.00   96
  2  ω    -24.00  50.00   1.00   31.00    --   10.07 -99.00 -60.00   74
  3  ω    -12.00  83.00   1.00   31.00    --   10.07  38.00-120.00   95
  4  ω    -58.00  37.00   1.00   31.00    --   10.07 -57.00-180.00   95
  5  ω    -50.00  20.00   1.00   31.00    --  -10.22  98.00  62.54   70
  6  ω    -79.00  15.00   1.00   31.00    --  -10.22 -77.00  60.00   94
  7  ω    -70.00 -15.00   1.00   31.00    --  -10.22 132.00 -24.45   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088438000
_diffrn_orient_matrix_UB_12      -0.0476505000
_diffrn_orient_matrix_UB_13      -0.0199002000
_diffrn_orient_matrix_UB_21      0.0239707000
_diffrn_orient_matrix_UB_22      -0.0354852000
_diffrn_orient_matrix_UB_23      0.0399190000
_diffrn_orient_matrix_UB_31      -0.0656136000
_diffrn_orient_matrix_UB_32      -0.0066882000
_diffrn_orient_matrix_UB_33      0.0251457000
_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                5917
_reflns_number_total             6316
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.121
_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)+(0.0648P)²+2.0973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1089
_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, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 S0AA-O00T
 1.89 with sigma of 0.02
 S0AA-C1AA
 1.5 with sigma of 0.02
3. Others
 Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=Sof(S1A)=Sof(C5AB)=1-FVAR(1)
 Sof(S0AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C5AA)=FVAR(1)
 Fixed Sof: O01A(0.5) O01C(0.35) O2AA(0.5) O3AA(0.65)
4.a Free rotating group:
 O007(H00A,H00B), O00C(H00C,H00D)
4.b Me refined with riding coordinates:
 C1AA(H1AA,H1AB,H1AC), C1AA(H1AD,H1AE,H1AF)
4.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N5(H5), C24(H24), C16(H16), C11(H11), C15(H15), C17(H17), C10(H10),
 C9(H9), C22(H22), C2(H2), C18(H18), C23(H23), C3(H3), C5(H5A), C4(H4)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C5AA(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.76206(2) 0.64444(2) 0.71447(2) 0.02689(10) Uani 1 1 d . . . . .
S1 S 0.79363(7) 0.58606(6) 0.86285(5) 0.03089(17) Uani 1 1 d . . . . .
Cl00 Cl 0.67985(14) 0.16802(10) 0.93080(9) 0.0717(3) Uani 1 1 d . . . . .
O1 O 0.7290(2) 0.71151(18) 0.57548(15) 0.0371(5) Uani 1 1 d . . . . .
N4 N 0.6775(2) 0.8106(2) 0.72404(18) 0.0308(5) Uani 1 1 d . . . . .
O3 O 0.8424(3) 0.6633(2) 0.89715(18) 0.0475(6) Uani 1 1 d . . . . .
O007 O 0.6333(3) 0.5941(2) 0.4828(2) 0.0567(7) Uani 1 1 d . . . . .
H00A H 0.655697 0.627424 0.516822 0.085 Uiso 1 1 d G . . . .
H00B H 0.606740 0.642483 0.436561 0.085 Uiso 1 1 d G . . . .
N2 N 0.8371(2) 0.4943(2) 0.67697(17) 0.0316(5) Uani 1 1 d . . . . .
N3 N 0.5915(2) 0.5789(2) 0.74720(18) 0.0314(5) Uani 1 1 d . . . . .
N6 N 0.5060(3) 0.4402(2) 0.73840(19) 0.0357(6) Uani 1 1 d . . . . .
H6 H 0.501338 0.377713 0.727384 0.043 Uiso 1 1 calc R . . . .
N1 N 0.9625(2) 0.6517(2) 0.65802(18) 0.0347(6) Uani 1 1 d . . . . .
O00C O 0.5582(3) 0.7263(2) 0.3178(2) 0.0540(6) Uani 1 1 d . . . . .
H00C H 0.639384 0.728573 0.291438 0.081 Uiso 1 1 d G . . . .
H00D H 0.514412 0.792550 0.321638 0.081 Uiso 1 1 d G . . . .
N5 N 1.1634(3) 0.5631(3) 0.59258(19) 0.0435(7) Uani 1 1 d . . . . .
H5 H 1.225917 0.511120 0.570731 0.052 Uiso 1 1 calc R . . . .
C14 C 0.4003(3) 0.5195(3) 0.7756(2) 0.0343(6) Uani 1 1 d . . . . .
C21 C 0.6380(3) 0.8728(3) 0.6433(2) 0.0394(7) Uani 1 1 d . . . . .
C8 C 0.9683(3) 0.4669(3) 0.6362(2) 0.0359(7) Uani 1 1 d . . . . .
C7 C 1.0341(3) 0.5572(3) 0.6294(2) 0.0359(7) Uani 1 1 d . . . . .
C19 C 0.4550(3) 0.6063(3) 0.7806(2) 0.0311(6) Uani 1 1 d . . . . .
S0AA S 1.1185(3) 0.2111(2) 0.8534(3) 0.1229(17) Uani 0.550(5) 1 d D . P A 1
C12 C 0.7537(3) 0.4282(2) 0.6824(2) 0.0333(6) Uani 1 1 d . . . . .
C13 C 0.6162(3) 0.4792(2) 0.7229(2) 0.0321(6) Uani 1 1 d . . . . .
O2 O 0.6377(4) 0.8663(3) 0.4858(2) 0.0932(13) Uani 1 1 d . . . . .
C24 C 0.6504(3) 0.8630(3) 0.7969(2) 0.0408(7) Uani 1 1 d . . . . .
H24 H 0.675660 0.823885 0.853630 0.049 Uiso 1 1 calc R . . . .
C16 C 0.1861(3) 0.6159(3) 0.8388(3) 0.0449(8) Uani 1 1 d . . . . .
H16 H 0.094567 0.621343 0.858786 0.054 Uiso 1 1 calc R . . . .
C20 C 0.6692(4) 0.8154(3) 0.5604(3) 0.0473(8) Uani 1 1 d . . . . .
C1 C 1.0500(3) 0.7230(3) 0.6377(2) 0.0407(7) Uani 1 1 d . . . . .
C11 C 0.8008(4) 0.3277(3) 0.6506(2) 0.0440(8) Uani 1 1 d . . . . .
H11 H 0.743300 0.281612 0.654810 0.053 Uiso 1 1 calc R . . . .
O00T O 1.1887(4) 0.2851(3) 0.7823(3) 0.0906(11) Uani 1 1 d D . . . .
C15 C 0.2643(3) 0.5223(3) 0.8049(2) 0.0422(8) Uani 1 1 d . . . . .
H15 H 0.228258 0.464069 0.801748 0.051 Uiso 1 1 calc R . . . .
N7 N 0.5469(4) 1.0363(3) 0.7109(3) 0.0615(9) Uani 1 1 d . . . . .
C26 C 0.6494(3) 0.5512(4) 0.9512(2) 0.0523(9) Uani 1 1 d . . . . .
H26A H 0.579248 0.616653 0.952016 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.668982 0.525316 1.013591 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.622038 0.492693 0.935765 0.078 Uiso 1 1 calc GR . . . .
O00X O 0.6139(5) 0.1978(3) 0.8440(3) 0.1093(16) Uani 1 1 d . . . . .
C17 C 0.2404(3) 0.7027(3) 0.8440(3) 0.0453(8) Uani 1 1 d . . . . .
H17 H 0.184004 0.764551 0.867239 0.054 Uiso 1 1 calc R . . . .
C10 C 0.9362(4) 0.2977(3) 0.6122(3) 0.0501(9) Uani 1 1 d . . . . .
H10 H 0.970283 0.229902 0.591431 0.060 Uiso 1 1 calc R . . . .
C9 C 1.0206(4) 0.3667(3) 0.6044(2) 0.0460(8) Uani 1 1 d . . . . .
H9 H 1.111144 0.346486 0.578251 0.055 Uiso 1 1 calc R . . . .
C6 C 1.1764(3) 0.6670(3) 0.5965(2) 0.0449(8) Uani 1 1 d . . . . .
C22 C 0.5733(4) 0.9834(3) 0.6387(3) 0.0558(10) Uani 1 1 d . . . . .
H22 H 0.546720 1.023036 0.582590 0.067 Uiso 1 1 calc R . . . .
C2 C 1.0296(4) 0.8321(3) 0.6518(3) 0.0550(9) Uani 1 1 d . . . . .
H2 H 0.945686 0.869985 0.678563 0.066 Uiso 1 1 calc R . . . .
C18 C 0.3747(3) 0.6999(3) 0.8158(2) 0.0395(7) Uani 1 1 d . . . . .
H18 H 0.410314 0.757835 0.820140 0.047 Uiso 1 1 calc R . . . .
C23 C 0.5857(4) 0.9744(3) 0.7895(3) 0.0553(10) Uani 1 1 d . . . . .
H23 H 0.568418 1.007672 0.842019 0.066 Uiso 1 1 calc R . . . .
C25 C 0.9033(4) 0.4531(3) 0.8805(3) 0.0473(8) Uani 1 1 d . . . . .
H25A H 0.866083 0.396474 0.871115 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.915630 0.434164 0.944926 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.987395 0.457102 0.834958 0.071 Uiso 1 1 calc GR . . . .
C3 C 1.1384(5) 0.8815(4) 0.6245(4) 0.0729(13) Uani 1 1 d . . . . .
H3 H 1.128132 0.954320 0.632876 0.087 Uiso 1 1 calc R . . . .
C5 C 1.2873(4) 0.7179(4) 0.5696(3) 0.0643(12) Uani 1 1 d . . . . .
H5A H 1.371785 0.680695 0.543026 0.077 Uiso 1 1 calc R . . . .
C4 C 1.2651(5) 0.8238(5) 0.5843(4) 0.0760(14) Uani 1 1 d . . . . .
H4 H 1.336606 0.859804 0.567005 0.091 Uiso 1 1 calc R . . . .
O01A O 0.704(2) 0.0445(7) 0.9340(12) 0.166(8) Uani 0.5 1 d . . P B 1
O01B O 0.7594(7) 0.1361(4) 1.0100(4) 0.152(3) Uani 1 1 d . . . . .
O01C O 0.6344(16) 0.2907(10) 0.9370(13) 0.102(5) Uani 0.35 1 d . . P B 1
O0AA O 0.5583(9) 0.1960(10) 1.0072(7) 0.271(5) Uani 1 1 d . . . B 2
O4AA O 0.8041(7) 0.1336(15) 0.8628(7) 0.313(8) Uani 1 1 d . . . C 2
C1AA C 1.147(2) 0.1727(8) 0.9565(8) 0.341(13) Uani 1 1 d D . . . .
H1AA H 1.090455 0.121764 0.996898 0.512 Uiso 0.550(5) 1 calc R . P A 1
H1AB H 1.238222 0.135351 0.951428 0.512 Uiso 0.550(5) 1 calc R . P A 1
H1AC H 1.130009 0.237422 0.984241 0.512 Uiso 0.550(5) 1 calc R . P A 1
H1AD H 1.185777 0.222146 0.974591 0.512 Uiso 0.450(5) 1 calc R . P A 2
H1AE H 1.055180 0.204987 0.958536 0.512 Uiso 0.450(5) 1 calc R . P A 2
H1AF H 1.154289 0.100998 1.000616 0.512 Uiso 0.450(5) 1 calc R . P A 2
O2AA O 0.6182(14) 0.0632(10) 0.9727(7) 0.119(5) Uani 0.5 1 d . . P B 2
O3AA O 0.7215(17) 0.2811(10) 0.8932(9) 0.191(7) Uani 0.65 1 d . . P B 2
C5AA C 1.150(4) 0.088(2) 0.813(3) 0.188(18) Uani 0.550(5) 1 d . . P A 1
H5AA H 1.067309 0.069624 0.815650 0.282 Uiso 1 1 calc GR . . A .
H5AB H 1.197181 0.027769 0.853395 0.282 Uiso 1 1 calc GR . . A .
H5AC H 1.202310 0.097373 0.747742 0.282 Uiso 1 1 calc GR . . A .
S1A S 1.2162(3) 0.1575(2) 0.8599(2) 0.0714(11) Uani 0.450(5) 1 d . . P A 2
C5AB C 1.162(5) 0.073(2) 0.816(2) 0.120(12) Uani 0.450(5) 1 d . . P A 2


_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 2.2204(8) . ?
Ru1 O1 2.102(2) . ?
Ru1 N4 2.073(2) . ?
Ru1 N2 2.005(2) . ?
Ru1 N3 2.081(2) . ?
Ru1 N1 2.087(2) . ?
S1 O3 1.471(2) . ?
S1 C26 1.779(3) . ?
S1 C25 1.779(3) . ?
Cl00 O00X 1.561(3) . ?
Cl00 O01A 1.495(8) . ?
Cl00 O01B 1.558(4) . ?
Cl00 O01C 1.510(10) . ?
Cl00 O0AA 1.488(6) . ?
Cl00 O4AA 1.459(6) . ?
Cl00 O2AA 1.527(7) . ?
Cl00 O3AA 1.514(7) . ?
O1 C20 1.287(4) . ?
N4 C21 1.359(4) . ?
N4 C24 1.334(4) . ?
O007 H00A 0.8506 . ?
O007 H00B 0.8495 . ?
N2 C8 1.353(4) . ?
N2 C12 1.346(4) . ?
N3 C19 1.385(4) . ?
N3 C13 1.334(4) . ?
N6 H6 0.8600 . ?
N6 C14 1.387(4) . ?
N6 C13 1.334(4) . ?
N1 C7 1.335(4) . ?
N1 C1 1.381(4) . ?
O00C H00C 0.8499 . ?
O00C H00D 0.8501 . ?
N5 H5 0.8600 . ?
N5 C7 1.349(4) . ?
N5 C6 1.367(5) . ?
C14 C19 1.395(4) . ?
C14 C15 1.391(4) . ?
C21 C20 1.500(5) . ?
C21 C22 1.375(5) . ?
C8 C7 1.455(5) . ?
C8 C9 1.385(5) . ?
C19 C18 1.391(4) . ?
S0AA O00T 1.384(5) . ?
S0AA C1AA 1.570(9) . ?
S0AA C5AA 1.73(3) . ?
C12 C13 1.465(4) . ?
C12 C11 1.386(4) . ?
O2 C20 1.214(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.377(5) . ?
C16 C17 1.394(5) . ?
C1 C6 1.399(5) . ?
C1 C2 1.394(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(5) . ?
O00T S1A 1.716(5) . ?
C15 H15 0.9300 . ?
N7 C22 1.331(5) . ?
N7 C23 1.328(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(6) . ?
C9 H9 0.9300 . ?
C6 C5 1.404(5) . ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.372(6) . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.406(7) . ?
C5 H5A 0.9300 . ?
C5 C4 1.355(7) . ?
C4 H4 0.9300 . ?
O0AA O2AA 1.778(15) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C1AA H1AE 0.9600 . ?
C1AA H1AF 0.9600 . ?
C1AA S1A 1.443(13) . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?
S1A C5AB 1.67(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
O1 Ru1 S1 175.92(6) . . ?
N4 Ru1 S1 96.71(7) . . ?
N4 Ru1 O1 79.29(9) . . ?
N4 Ru1 N3 100.06(9) . . ?
N4 Ru1 N1 101.83(10) . . ?
N2 Ru1 S1 95.47(7) . . ?
N2 Ru1 O1 88.54(9) . . ?
N2 Ru1 N4 167.82(10) . . ?
N2 Ru1 N3 78.57(10) . . ?
N2 Ru1 N1 78.30(10) . . ?
N3 Ru1 S1 94.90(7) . . ?
N3 Ru1 O1 86.62(9) . . ?
N3 Ru1 N1 156.63(10) . . ?
N1 Ru1 S1 90.60(7) . . ?
N1 Ru1 O1 89.47(9) . . ?
O3 S1 Ru1 116.03(11) . . ?
O3 S1 C26 107.24(18) . . ?
O3 S1 C25 106.46(16) . . ?
C26 S1 Ru1 112.99(12) . . ?
C26 S1 C25 99.02(19) . . ?
C25 S1 Ru1 113.53(13) . . ?
O01A Cl00 O00X 91.9(4) . . ?
O01A Cl00 O01B 86.8(4) . . ?
O01A Cl00 O01C 171.1(11) . . ?
O01B Cl00 O00X 174.2(4) . . ?
O01C Cl00 O00X 87.3(7) . . ?
O01C Cl00 O01B 94.9(7) . . ?
O0AA Cl00 O00X 98.4(5) . . ?
O0AA Cl00 O01B 87.3(5) . . ?
O0AA Cl00 O2AA 72.2(6) . . ?
O0AA Cl00 O3AA 100.7(8) . . ?
O4AA Cl00 O00X 86.2(4) . . ?
O4AA Cl00 O01B 88.1(5) . . ?
O4AA Cl00 O0AA 174.8(7) . . ?
O4AA Cl00 O2AA 105.7(8) . . ?
O4AA Cl00 O3AA 81.7(9) . . ?
O2AA Cl00 O00X 90.1(5) . . ?
O2AA Cl00 O01B 92.2(5) . . ?
O3AA Cl00 O00X 87.3(4) . . ?
O3AA Cl00 O01B 91.1(4) . . ?
O3AA Cl00 O2AA 172.0(9) . . ?
C20 O1 Ru1 115.5(2) . . ?
C21 N4 Ru1 112.8(2) . . ?
C24 N4 Ru1 130.8(2) . . ?
C24 N4 C21 116.3(3) . . ?
H00A O007 H00B 109.3 . . ?
C8 N2 Ru1 119.6(2) . . ?
C12 N2 Ru1 119.1(2) . . ?
C12 N2 C8 120.8(3) . . ?
C19 N3 Ru1 141.6(2) . . ?
C13 N3 Ru1 112.48(19) . . ?
C13 N3 C19 105.8(2) . . ?
C14 N6 H6 126.5 . . ?
C13 N6 H6 126.5 . . ?
C13 N6 C14 107.0(2) . . ?
C7 N1 Ru1 112.2(2) . . ?
C7 N1 C1 106.2(3) . . ?
C1 N1 Ru1 141.5(2) . . ?
H00C O00C H00D 109.5 . . ?
C7 N5 H5 126.4 . . ?
C7 N5 C6 107.3(3) . . ?
C6 N5 H5 126.4 . . ?
N6 C14 C19 106.2(3) . . ?
N6 C14 C15 131.7(3) . . ?
C15 C14 C19 122.0(3) . . ?
N4 C21 C20 116.9(3) . . ?
N4 C21 C22 120.9(3) . . ?
C22 C21 C20 122.3(3) . . ?
N2 C8 C7 110.2(3) . . ?
N2 C8 C9 120.4(3) . . ?
C9 C8 C7 129.3(3) . . ?
N1 C7 N5 111.7(3) . . ?
N1 C7 C8 119.6(3) . . ?
N5 C7 C8 128.6(3) . . ?
N3 C19 C14 108.4(3) . . ?
N3 C19 C18 130.7(3) . . ?
C18 C19 C14 120.9(3) . . ?
O00T S0AA C1AA 120.0(8) . . ?
O00T S0AA C5AA 107.8(13) . . ?
C1AA S0AA C5AA 104.7(12) . . ?
N2 C12 C13 110.8(3) . . ?
N2 C12 C11 120.9(3) . . ?
C11 C12 C13 128.3(3) . . ?
N3 C13 C12 118.8(3) . . ?
N6 C13 N3 112.6(3) . . ?
N6 C13 C12 128.6(3) . . ?
N4 C24 H24 119.4 . . ?
N4 C24 C23 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
O1 C20 C21 115.3(3) . . ?
O2 C20 O1 124.4(3) . . ?
O2 C20 C21 120.3(3) . . ?
N1 C1 C6 108.0(3) . . ?
N1 C1 C2 131.0(3) . . ?
C2 C1 C6 121.0(3) . . ?
C12 C11 H11 121.0 . . ?
C12 C11 C10 118.0(3) . . ?
C10 C11 H11 121.0 . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.4(3) . . ?
C16 C15 H15 121.8 . . ?
C23 N7 C22 115.4(3) . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
N5 C6 C1 106.8(3) . . ?
N5 C6 C5 132.0(4) . . ?
C1 C6 C5 121.3(4) . . ?
C21 C22 H22 118.5 . . ?
N7 C22 C21 123.1(3) . . ?
N7 C22 H22 118.5 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2 121.3 . . ?
C19 C18 H18 121.6 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 H18 121.6 . . ?
C24 C23 H23 118.4 . . ?
N7 C23 C24 123.2(3) . . ?
N7 C23 H23 118.4 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C6 C5 H5A 121.7 . . ?
C4 C5 C6 116.7(4) . . ?
C4 C5 H5A 121.7 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 H4 118.7 . . ?
Cl00 O0AA O2AA 54.9(4) . . ?
S0AA C1AA H1AA 109.5 . . ?
S0AA C1AA H1AB 109.5 . . ?
S0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AD C1AA H1AE 109.5 . . ?
H1AD C1AA H1AF 109.5 . . ?
H1AE C1AA H1AF 109.5 . . ?
S1A C1AA H1AD 109.5 . . ?
S1A C1AA H1AE 109.5 . . ?
S1A C1AA H1AF 109.5 . . ?
Cl00 O2AA O0AA 52.9(4) . . ?
S0AA C5AA H5AA 109.5 . . ?
S0AA C5AA H5AB 109.5 . . ?
S0AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C1AA S1A O00T 107.9(4) . . ?
C1AA S1A C5AB 116.0(16) . . ?
C5AB S1A O00T 102.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C20 C21 2.4(4) . . . . ?
Ru1 O1 C20 O2 -177.1(4) . . . . ?
Ru1 N4 C21 C20 -3.9(4) . . . . ?
Ru1 N4 C21 C22 176.5(3) . . . . ?
Ru1 N4 C24 C23 -176.1(3) . . . . ?
Ru1 N2 C8 C7 1.5(3) . . . . ?
Ru1 N2 C8 C9 -176.0(2) . . . . ?
Ru1 N2 C12 C13 -3.8(3) . . . . ?
Ru1 N2 C12 C11 175.3(2) . . . . ?
Ru1 N3 C19 C14 174.3(2) . . . . ?
Ru1 N3 C19 C18 -6.4(6) . . . . ?
Ru1 N3 C13 N6 -176.2(2) . . . . ?
Ru1 N3 C13 C12 2.6(3) . . . . ?
Ru1 N1 C7 N5 179.7(2) . . . . ?
Ru1 N1 C7 C8 2.5(3) . . . . ?
Ru1 N1 C1 C6 -178.9(2) . . . . ?
Ru1 N1 C1 C2 1.1(6) . . . . ?
N4 C21 C20 O1 1.0(5) . . . . ?
N4 C21 C20 O2 -179.5(4) . . . . ?
N4 C21 C22 N7 0.9(6) . . . . ?
N4 C24 C23 N7 -0.3(6) . . . . ?
N2 C8 C7 N1 -2.6(4) . . . . ?
N2 C8 C7 N5 -179.3(3) . . . . ?
N2 C8 C9 C10 2.1(5) . . . . ?
N2 C12 C13 N3 0.6(4) . . . . ?
N2 C12 C13 N6 179.1(3) . . . . ?
N2 C12 C11 C10 -0.6(5) . . . . ?
N3 C19 C18 C17 -179.9(3) . . . . ?
N6 C14 C19 N3 -0.2(3) . . . . ?
N6 C14 C19 C18 -179.6(3) . . . . ?
N6 C14 C15 C16 -179.9(3) . . . . ?
N1 C1 C6 N5 0.0(4) . . . . ?
N1 C1 C6 C5 -178.8(3) . . . . ?
N1 C1 C2 C3 179.4(4) . . . . ?
N5 C6 C5 C4 -179.4(4) . . . . ?
C14 N6 C13 N3 0.0(3) . . . . ?
C14 N6 C13 C12 -178.6(3) . . . . ?
C14 C19 C18 C17 -0.7(5) . . . . ?
C21 N4 C24 C23 0.1(5) . . . . ?
C8 N2 C12 C13 -176.0(3) . . . . ?
C8 N2 C12 C11 3.1(4) . . . . ?
C7 N1 C1 C6 -0.4(3) . . . . ?
C7 N1 C1 C2 179.6(4) . . . . ?
C7 N5 C6 C1 0.4(4) . . . . ?
C7 N5 C6 C5 179.0(4) . . . . ?
C7 C8 C9 C10 -174.9(3) . . . . ?
C19 N3 C13 N6 -0.1(3) . . . . ?
C19 N3 C13 C12 178.6(3) . . . . ?
C19 C14 C15 C16 0.3(5) . . . . ?
C12 N2 C8 C7 173.6(3) . . . . ?
C12 N2 C8 C9 -3.8(4) . . . . ?
C12 C11 C10 C9 -1.2(5) . . . . ?
C13 N3 C19 C14 0.2(3) . . . . ?
C13 N3 C19 C18 179.5(3) . . . . ?
C13 N6 C14 C19 0.1(3) . . . . ?
C13 N6 C14 C15 -179.7(3) . . . . ?
C13 C12 C11 C10 178.3(3) . . . . ?
C24 N4 C21 C20 179.3(3) . . . . ?
C24 N4 C21 C22 -0.4(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C20 C21 C22 N7 -178.8(4) . . . . ?
C1 N1 C7 N5 0.7(3) . . . . ?
C1 N1 C7 C8 -176.6(3) . . . . ?
C1 C6 C5 C4 -0.9(6) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C11 C12 C13 N3 -178.4(3) . . . . ?
C11 C12 C13 N6 0.1(5) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
C15 C14 C19 N3 179.6(3) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
O00X Cl00 O0AA O2AA 87.3(5) . . . . ?
O00X Cl00 O2AA O0AA -98.8(6) . . . . ?
C17 C16 C15 C14 -0.4(5) . . . . ?
C9 C8 C7 N1 174.6(3) . . . . ?
C9 C8 C7 N5 -2.1(5) . . . . ?
C6 N5 C7 N1 -0.7(4) . . . . ?
C6 N5 C7 C8 176.2(3) . . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
C6 C5 C4 C3 0.2(7) . . . . ?
C22 C21 C20 O1 -179.3(4) . . . . ?
C22 C21 C20 O2 0.2(6) . . . . ?
C22 N7 C23 C24 0.7(6) . . . . ?
C2 C1 C6 N5 180.0(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C23 N7 C22 C21 -1.0(7) . . . . ?
O01B Cl00 O0AA O2AA -93.2(6) . . . . ?
O01B Cl00 O2AA O0AA 86.5(6) . . . . ?
O4AA Cl00 O2AA O0AA 175.1(6) . . . . ?
O3AA Cl00 O0AA O2AA 176.2(6) . . . . ?


_olex2_date_sample_data_collection 2019-01-22
_olex2_exptl_crystal_mounting_method Manually
_olex2_submission_original_sample_id Ru_LL_1
_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 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_ru4f
_database_code_depnum_ccdc_archive 'CCDC 2222777'
loop_
_audit_author_name
_audit_author_address
'Swaraj Sengupta'
;Department of Chemical Engineering, Birla institute of Technology Mesra, Ranchi, India
India
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 F0.5 N7 O3 Ru S, F6 P, C2 H6 O S'
_chemical_formula_sum            'C28 H26 F6.50 N7 O4 P Ru S2'
_chemical_formula_weight         844.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H17 F8 N7 O2 Ru S P'
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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0467(3)
_cell_length_b                   20.0220(7)
_cell_length_c                   14.8502(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.084(3)
_cell_angle_gamma                90
_cell_volume                     3282.35(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3240
_cell_measurement_theta_min      3.8030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76318
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1698
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15099
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4324
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  21.00   1.00   52.91    --   10.07  38.00 150.00   33
  2  ω    -16.00  12.00   1.00   52.91    --   10.07 -99.00   0.00   28
  3  ω     -3.00  80.00   1.00   52.91    --   10.07  38.00-180.00   83
  4  ω    -13.00  29.00   1.00   52.91    --  -10.22 -99.00 -60.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387454000
_diffrn_orient_matrix_UB_12      -0.0093748000
_diffrn_orient_matrix_UB_13      -0.0348721000
_diffrn_orient_matrix_UB_21      0.0017001000
_diffrn_orient_matrix_UB_22      -0.0331511000
_diffrn_orient_matrix_UB_23      0.0168297000
_diffrn_orient_matrix_UB_31      -0.0512054000
_diffrn_orient_matrix_UB_32      -0.0082381000
_diffrn_orient_matrix_UB_33      -0.0280520000
_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                5108
_reflns_number_total             5753
_reflns_odcompleteness_completeness 99.70
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.054
_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)+(0.0478P)²+6.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1035
_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. Restrained distances
 F2-C30
 1.4 with sigma of 0.02
 F0AA-C45
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C48) = Uanis(C46)
Uanis(F6) = Uanis(F0AA)
Uanis(F6) = Uanis(F2)
Uanis(C43) = Uanis(C48) = Uanis(C47) = Uanis(C46) = Uanis(C45) = Uanis(C44)
4. Others
 Sof(F9B)=1-FVAR(1)
 Sof(F9A)=FVAR(1)
 Sof(F11B)=1-FVAR(2)
 Sof(F11A)=FVAR(2)
 Sof(F10B)=1-FVAR(3)
 Sof(F10A)=FVAR(3)
 Sof(F8B)=1-FVAR(4)
 Sof(F8A)=FVAR(4)
 Fixed Sof: O2B(0.75) O2A(0.25) F0AA(0.25) F2(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 N27(H27), N42(H42), C39(H39), C37(H37), C38(H38), C22(H22), C19(H19),
 C20(H20), C31(H31)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25310(2) 0.66617(2) 0.40570(2) 0.02770(10) Uani 1 1 d . . . . .
S1 S 0.12286(7) 0.59149(4) 0.46177(6) 0.0324(2) Uani 1 1 d . . . . .
P7 P 0.26578(10) 0.73421(6) 0.01990(8) 0.0512(3) Uani 1 1 d . . . . .
S14 S 0.31044(12) 0.58638(6) 0.80512(8) 0.0585(3) Uani 1 1 d . . . . .
O1 O 0.1144(2) 0.72494(13) 0.34468(16) 0.0361(6) Uani 1 1 d . . . . .
N1 N 0.4002(2) 0.62034(14) 0.45563(18) 0.0280(6) Uani 1 1 d . . . . .
O24 O 0.0791(2) 0.82117(14) 0.27321(18) 0.0431(6) Uani 1 1 d . . . . .
N2 N 0.2883(3) 0.59863(15) 0.30294(18) 0.0336(6) Uani 1 1 d . . . . .
N3 N 0.2807(2) 0.71556(15) 0.52957(19) 0.0321(6) Uani 1 1 d . . . . .
N4 N 0.3512(2) 0.74037(15) 0.34377(18) 0.0318(6) Uani 1 1 d . . . . .
O2B O 0.1496(14) 0.5207(7) 0.4453(10) 0.048(3) Uani 0.75 1 d . . P A 2
F6 F 0.2055(3) 0.78737(17) -0.0480(2) 0.0867(9) Uani 1 1 d . . . . .
N27 N 0.3930(3) 0.72052(15) 0.65723(19) 0.0355(7) Uani 1 1 d . . . . .
H27 H 0.448946 0.711376 0.697134 0.043 Uiso 1 1 calc R . . . .
F9B F 0.1943(10) 0.6756(6) -0.038(2) 0.074(4) Uani 0.68(9) 1 d . . P B 2
N42 N 0.4044(3) 0.51426(16) 0.2600(2) 0.0414(7) Uani 1 1 d . . . . .
H42 H 0.463742 0.486498 0.259404 0.050 Uiso 1 1 calc R . . . .
F8B F 0.368(2) 0.7252(7) -0.0515(16) 0.076(5) Uani 0.69(13) 1 d . . P B 2
O13 O 0.3761(3) 0.55213(17) 0.7309(2) 0.0642(9) Uani 1 1 d . . . . .
C36 C 0.4494(3) 0.63937(17) 0.5363(2) 0.0299(7) Uani 1 1 d . . . . .
F11B F 0.3262(11) 0.6766(13) 0.078(3) 0.078(5) Uani 0.76(13) 1 d . . P B 2
C26 C 0.3763(3) 0.69101(18) 0.5765(2) 0.0311(7) Uani 1 1 d . . . . .
C40 C 0.4587(3) 0.57626(17) 0.4040(2) 0.0300(7) Uani 1 1 d . . . . .
C39 C 0.5706(3) 0.55061(18) 0.4314(2) 0.0348(8) Uani 1 1 d . . . . .
H39 H 0.611902 0.521333 0.394804 0.042 Uiso 1 1 calc R . . . .
N21 N 0.4555(3) 0.84907(19) 0.2586(2) 0.0521(9) Uani 1 1 d . . . . .
F10B F 0.1553(19) 0.7423(5) 0.0835(15) 0.087(4) Uani 0.84(9) 1 d . . P B 2
C41 C 0.3881(3) 0.56307(18) 0.3214(2) 0.0330(8) Uani 1 1 d . . . . .
C17 C 0.2824(3) 0.78852(18) 0.3039(2) 0.0330(7) Uani 1 1 d . . . . .
C37 C 0.5591(3) 0.61373(18) 0.5680(2) 0.0342(8) Uani 1 1 d . . . . .
H37 H 0.591381 0.626078 0.624227 0.041 Uiso 1 1 calc R . . . .
C48 C 0.2353(4) 0.5710(3) 0.2252(3) 0.0561(5) Uani 1 1 d . . . . .
C38 C 0.6195(3) 0.56971(19) 0.5148(3) 0.0367(8) Uani 1 1 d . . . . .
H38 H 0.693896 0.552534 0.534836 0.044 Uiso 1 1 calc R . . . .
C23 C 0.1477(3) 0.77804(18) 0.3072(2) 0.0324(8) Uani 1 1 d . . . . .
C28 C 0.3039(3) 0.76815(19) 0.6641(3) 0.0385(8) Uani 1 1 d . . . . .
C33 C 0.2336(3) 0.76486(18) 0.5835(2) 0.0347(8) Uani 1 1 d . . . . .
C22 C 0.3353(4) 0.8419(2) 0.2621(3) 0.0439(9) Uani 1 1 d . . . . .
H22 H 0.285576 0.874223 0.235208 0.053 Uiso 1 1 calc R . . . .
C19 C 0.4710(3) 0.7469(2) 0.3395(3) 0.0440(9) Uani 1 1 d . . . . .
H19 H 0.521546 0.714586 0.365678 0.053 Uiso 1 1 calc R . . . .
C4 C -0.0254(3) 0.6038(2) 0.4139(3) 0.0521(11) Uani 1 1 d . . . . .
H4A H -0.050796 0.648867 0.424923 0.078 Uiso 1 1 calc GR . . . .
H4B H -0.080452 0.573306 0.440834 0.078 Uiso 1 1 calc GR . . . .
H4C H -0.024877 0.596024 0.350147 0.078 Uiso 1 1 calc GR . . . .
C43 C 0.3084(4) 0.5174(3) 0.1988(3) 0.0561(5) Uani 1 1 d . . . . .
C47 C 0.1301(5) 0.5879(3) 0.1778(3) 0.0561(5) Uani 1 1 d . . . . .
C20 C 0.5207(4) 0.8008(2) 0.2969(3) 0.0523(11) Uani 1 1 d . . . . .
H20 H 0.604629 0.803342 0.294842 0.063 Uiso 1 1 calc R . . . .
C29 C 0.2781(4) 0.8127(2) 0.7327(3) 0.0510(11) Uani 1 1 d . . . . .
C30 C 0.1807(4) 0.8538(2) 0.7163(4) 0.0631(13) Uani 1 1 d D . . . .
C32 C 0.1335(4) 0.8064(2) 0.5699(3) 0.0488(10) Uani 1 1 d . . . . .
C5 C 0.0914(5) 0.6041(3) 0.5771(3) 0.0678(14) Uani 1 1 d . . . . .
H5A H 0.063585 0.648999 0.585491 0.102 Uiso 1 1 calc GR . . . .
H5B H 0.163789 0.596784 0.613486 0.102 Uiso 1 1 calc GR . . . .
H5C H 0.029919 0.573288 0.594471 0.102 Uiso 1 1 calc GR . . . .
C46 C 0.0985(4) 0.5485(3) 0.1037(3) 0.0561(5) Uani 1 1 d . . . . .
C31 C 0.1096(4) 0.8508(2) 0.6376(4) 0.0605(12) Uani 1 1 d . . . . .
H31 H 0.043857 0.879601 0.630369 0.073 Uiso 1 1 calc R . . . .
C44 C 0.2755(4) 0.4782(3) 0.1237(3) 0.0561(5) Uani 1 1 d . . . . .
C45 C 0.1694(4) 0.4957(3) 0.0784(3) 0.0561(5) Uani 1 1 d D . . . .
C15 C 0.3968(5) 0.5698(3) 0.9058(3) 0.0784(16) Uani 1 1 d . . . . .
H15A H 0.417071 0.523201 0.908487 0.118 Uiso 1 1 calc GR . . . .
H15B H 0.350273 0.581389 0.956912 0.118 Uiso 1 1 calc GR . . . .
H15C H 0.469802 0.595858 0.906590 0.118 Uiso 1 1 calc GR . . . .
C16 C 0.1845(5) 0.5359(3) 0.8271(4) 0.0828(17) Uani 1 1 d . . . . .
H16A H 0.210293 0.490445 0.834961 0.124 Uiso 1 1 calc GR . . . .
H16B H 0.126635 0.538627 0.777412 0.124 Uiso 1 1 calc GR . . . .
H16C H 0.147714 0.551163 0.881001 0.124 Uiso 1 1 calc GR . . . .
H32 H 0.083(4) 0.801(2) 0.519(3) 0.054(13) Uiso 1 1 d . . . . .
H47 H 0.092(3) 0.620(2) 0.195(3) 0.039(11) Uiso 1 1 d . . . . .
F1 F 0.3359(4) 0.7927(2) 0.0685(2) 0.1062(13) Uani 1 1 d . . . . .
F9A F 0.191(3) 0.6771(14) -0.012(4) 0.101(11) Uani 0.32(9) 1 d . . P B 1
F11A F 0.330(4) 0.696(7) 0.107(8) 0.090(15) Uani 0.24(13) 1 d . . P B 1
F10A F 0.184(11) 0.743(3) 0.099(4) 0.11(2) Uani 0.16(9) 1 d . . P B 1
F8A F 0.385(5) 0.729(3) -0.035(6) 0.116(15) Uani 0.31(13) 1 d . . P B 1
O2A O 0.154(4) 0.519(2) 0.471(3) 0.058(12) Uani 0.25 1 d . . P A 1
F0AA F 0.1407(12) 0.4646(7) 0.0060(8) 0.0867(9) Uani 0.25 1 d D . P . .
H46 H 0.019(5) 0.565(3) 0.066(3) 0.074(15) Uiso 1 1 d . . . . .
F2 F 0.1606(12) 0.8926(7) 0.7778(9) 0.0867(9) Uani 0.25 1 d D . P C 2
H29 H 0.320(4) 0.813(2) 0.783(3) 0.043(12) Uiso 1 1 d . . . . .
H44 H 0.330(5) 0.439(3) 0.108(4) 0.098(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.2552(9) . ?
Ru1 O1 2.110(2) . ?
Ru1 N1 1.987(3) . ?
Ru1 N2 2.086(3) . ?
Ru1 N3 2.101(3) . ?
Ru1 N4 2.074(3) . ?
S1 O2B 1.471(15) . ?
S1 C4 1.778(4) . ?
S1 C5 1.777(4) . ?
S1 O2A 1.49(5) . ?
P7 F6 1.595(3) . ?
P7 F9B 1.643(18) . ?
P7 F8B 1.583(14) . ?
P7 F11B 1.576(14) . ?
P7 F10B 1.579(11) . ?
P7 F1 1.566(3) . ?
P7 F9A 1.48(3) . ?
P7 F11A 1.63(5) . ?
P7 F10A 1.52(6) . ?
P7 F8A 1.58(4) . ?
S14 O13 1.506(3) . ?
S14 C15 1.776(6) . ?
S14 C16 1.760(6) . ?
O1 C23 1.261(4) . ?
N1 C36 1.352(4) . ?
N1 C40 1.349(4) . ?
O24 C23 1.243(4) . ?
N2 C41 1.332(5) . ?
N2 C48 1.390(5) . ?
N3 C26 1.337(4) . ?
N3 C33 1.384(4) . ?
N4 C17 1.352(4) . ?
N4 C19 1.333(5) . ?
N27 H27 0.8600 . ?
N27 C26 1.344(4) . ?
N27 C28 1.377(5) . ?
N42 H42 0.8600 . ?
N42 C41 1.353(5) . ?
N42 C43 1.373(5) . ?
C36 C26 1.454(5) . ?
C36 C37 1.383(5) . ?
C40 C39 1.386(5) . ?
C40 C41 1.454(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.386(5) . ?
N21 C22 1.338(5) . ?
N21 C20 1.322(6) . ?
C17 C23 1.505(5) . ?
C17 C22 1.377(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(5) . ?
C48 C43 1.408(7) . ?
C48 C47 1.379(7) . ?
C38 H38 0.9300 . ?
C28 C33 1.406(5) . ?
C28 C29 1.391(6) . ?
C33 C32 1.393(5) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.375(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C43 C44 1.399(6) . ?
C47 C46 1.387(6) . ?
C47 H47 0.82(4) . ?
C20 H20 0.9300 . ?
C29 C30 1.370(7) . ?
C29 H29 0.87(4) . ?
C30 C31 1.386(7) . ?
C30 F2 1.225(12) . ?
C32 C31 1.375(6) . ?
C32 H32 0.93(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C46 C45 1.376(7) . ?
C46 H46 1.07(5) . ?
C31 H31 0.9300 . ?
C44 C45 1.376(7) . ?
C44 H44 1.02(6) . ?
C45 F0AA 1.273(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 S1 93.75(7) . . ?
N1 Ru1 S1 94.60(8) . . ?
N1 Ru1 O1 171.64(10) . . ?
N1 Ru1 N2 78.58(11) . . ?
N1 Ru1 N3 78.46(11) . . ?
N1 Ru1 N4 93.59(11) . . ?
N2 Ru1 S1 88.78(8) . . ?
N2 Ru1 O1 101.48(11) . . ?
N2 Ru1 N3 157.03(11) . . ?
N3 Ru1 S1 93.61(8) . . ?
N3 Ru1 O1 101.16(10) . . ?
N4 Ru1 S1 171.69(8) . . ?
N4 Ru1 O1 78.05(10) . . ?
N4 Ru1 N2 91.47(11) . . ?
N4 Ru1 N3 89.40(11) . . ?
O2B S1 Ru1 116.3(6) . . ?
O2B S1 C4 104.8(6) . . ?
O2B S1 C5 110.1(6) . . ?
C4 S1 Ru1 110.53(15) . . ?
C5 S1 Ru1 114.28(17) . . ?
C5 S1 C4 99.0(2) . . ?
O2A S1 Ru1 122.1(17) . . ?
O2A S1 C4 112.0(19) . . ?
O2A S1 C5 95.9(18) . . ?
F6 P7 F9B 87.8(7) . . ?
F6 P7 F11A 165(6) . . ?
F8B P7 F6 86.7(9) . . ?
F8B P7 F9B 84.6(13) . . ?
F11B P7 F6 173.9(16) . . ?
F11B P7 F9B 87.2(16) . . ?
F11B P7 F8B 89.3(13) . . ?
F11B P7 F10B 93.9(11) . . ?
F10B P7 F6 89.8(8) . . ?
F10B P7 F9B 91.2(12) . . ?
F10B P7 F8B 174.6(16) . . ?
F1 P7 F6 88.9(2) . . ?
F1 P7 F9B 175.7(10) . . ?
F1 P7 F8B 92.4(10) . . ?
F1 P7 F11B 95.9(14) . . ?
F1 P7 F10B 91.6(8) . . ?
F1 P7 F11A 78(5) . . ?
F1 P7 F8A 83(3) . . ?
F9A P7 F6 95.6(16) . . ?
F9A P7 F1 171.1(19) . . ?
F9A P7 F11A 97(5) . . ?
F9A P7 F10A 90(4) . . ?
F9A P7 F8A 104(3) . . ?
F10A P7 F6 100(4) . . ?
F10A P7 F1 82(4) . . ?
F10A P7 F11A 72(5) . . ?
F10A P7 F8A 160(6) . . ?
F8A P7 F6 93(2) . . ?
F8A P7 F11A 92(4) . . ?
O13 S14 C15 105.8(2) . . ?
O13 S14 C16 106.2(3) . . ?
C16 S14 C15 98.1(3) . . ?
C23 O1 Ru1 116.2(2) . . ?
C36 N1 Ru1 119.8(2) . . ?
C40 N1 Ru1 119.5(2) . . ?
C40 N1 C36 120.2(3) . . ?
C41 N2 Ru1 111.7(2) . . ?
C41 N2 C48 106.2(3) . . ?
C48 N2 Ru1 141.4(3) . . ?
C26 N3 Ru1 111.7(2) . . ?
C26 N3 C33 105.5(3) . . ?
C33 N3 Ru1 142.8(2) . . ?
C17 N4 Ru1 114.2(2) . . ?
C19 N4 Ru1 128.8(3) . . ?
C19 N4 C17 117.0(3) . . ?
C26 N27 H27 126.4 . . ?
C26 N27 C28 107.2(3) . . ?
C28 N27 H27 126.4 . . ?
C41 N42 H42 126.4 . . ?
C41 N42 C43 107.2(3) . . ?
C43 N42 H42 126.4 . . ?
N1 C36 C26 110.7(3) . . ?
N1 C36 C37 121.0(3) . . ?
C37 C36 C26 128.2(3) . . ?
N3 C26 N27 112.6(3) . . ?
N3 C26 C36 119.2(3) . . ?
N27 C26 C36 128.2(3) . . ?
N1 C40 C39 121.1(3) . . ?
N1 C40 C41 110.2(3) . . ?
C39 C40 C41 128.8(3) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 C40 118.3(3) . . ?
C38 C39 H39 120.9 . . ?
C20 N21 C22 115.5(4) . . ?
N2 C41 N42 112.1(3) . . ?
N2 C41 C40 119.4(3) . . ?
N42 C41 C40 128.3(3) . . ?
N4 C17 C23 115.3(3) . . ?
N4 C17 C22 120.6(3) . . ?
C22 C17 C23 124.0(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 H37 120.6 . . ?
N2 C48 C43 107.9(4) . . ?
C47 C48 N2 130.4(5) . . ?
C47 C48 C43 121.7(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
O1 C23 C17 115.8(3) . . ?
O24 C23 O1 125.6(3) . . ?
O24 C23 C17 118.6(3) . . ?
N27 C28 C33 106.2(3) . . ?
N27 C28 C29 131.7(4) . . ?
C29 C28 C33 122.1(4) . . ?
N3 C33 C28 108.6(3) . . ?
N3 C33 C32 131.0(3) . . ?
C32 C33 C28 120.5(4) . . ?
N21 C22 C17 122.6(4) . . ?
N21 C22 H22 118.7 . . ?
C17 C22 H22 118.7 . . ?
N4 C19 H19 119.6 . . ?
N4 C19 C20 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N42 C43 C48 106.7(4) . . ?
N42 C43 C44 132.4(5) . . ?
C44 C43 C48 120.9(4) . . ?
C48 C47 C46 116.6(5) . . ?
C48 C47 H47 117(3) . . ?
C46 C47 H47 126(3) . . ?
N21 C20 C19 123.4(4) . . ?
N21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C28 C29 H29 121(3) . . ?
C30 C29 C28 115.9(4) . . ?
C30 C29 H29 123(3) . . ?
C29 C30 C31 122.7(4) . . ?
F2 C30 C29 114.3(8) . . ?
F2 C30 C31 123.0(8) . . ?
C33 C32 H32 120(3) . . ?
C31 C32 C33 116.9(4) . . ?
C31 C32 H32 123(3) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C47 C46 H46 114(3) . . ?
C45 C46 C47 121.6(5) . . ?
C45 C46 H46 124(3) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(4) . . ?
C32 C31 H31 119.1 . . ?
C43 C44 H44 118(3) . . ?
C45 C44 C43 116.0(5) . . ?
C45 C44 H44 126(3) . . ?
C46 C45 C44 123.1(4) . . ?
F0AA C45 C46 118.7(7) . . ?
F0AA C45 C44 118.0(7) . . ?
S14 C15 H15A 109.5 . . ?
S14 C15 H15B 109.5 . . ?
S14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S14 C16 H16A 109.5 . . ?
S14 C16 H16B 109.5 . . ?
S14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C23 O24 -174.8(3) . . . . ?
Ru1 O1 C23 C17 5.5(4) . . . . ?
Ru1 N1 C36 C26 3.4(4) . . . . ?
Ru1 N1 C36 C37 -172.6(3) . . . . ?
Ru1 N1 C40 C39 170.6(2) . . . . ?
Ru1 N1 C40 C41 -8.7(4) . . . . ?
Ru1 N2 C41 N42 173.3(2) . . . . ?
Ru1 N2 C41 C40 -2.1(4) . . . . ?
Ru1 N2 C48 C43 -168.9(3) . . . . ?
Ru1 N2 C48 C47 10.1(8) . . . . ?
Ru1 N3 C26 N27 -178.0(2) . . . . ?
Ru1 N3 C26 C36 3.6(4) . . . . ?
Ru1 N3 C33 C28 177.5(3) . . . . ?
Ru1 N3 C33 C32 -1.0(7) . . . . ?
Ru1 N4 C17 C23 -3.0(4) . . . . ?
Ru1 N4 C17 C22 178.3(3) . . . . ?
Ru1 N4 C19 C20 -178.4(3) . . . . ?
N1 C36 C26 N3 -4.6(4) . . . . ?
N1 C36 C26 N27 177.3(3) . . . . ?
N1 C36 C37 C38 1.8(5) . . . . ?
N1 C40 C39 C38 2.1(5) . . . . ?
N1 C40 C41 N2 6.9(4) . . . . ?
N1 C40 C41 N42 -167.7(3) . . . . ?
N2 C48 C43 N42 -0.8(5) . . . . ?
N2 C48 C43 C44 177.9(4) . . . . ?
N2 C48 C47 C46 -177.5(4) . . . . ?
N3 C33 C32 C31 179.6(4) . . . . ?
N4 C17 C23 O1 -1.7(5) . . . . ?
N4 C17 C23 O24 178.6(3) . . . . ?
N4 C17 C22 N21 0.0(6) . . . . ?
N4 C19 C20 N21 0.6(7) . . . . ?
N27 C28 C33 N3 0.2(4) . . . . ?
N27 C28 C33 C32 178.9(4) . . . . ?
N27 C28 C29 C30 180.0(4) . . . . ?
N42 C43 C44 C45 178.5(5) . . . . ?
C36 N1 C40 C39 -1.2(5) . . . . ?
C36 N1 C40 C41 179.4(3) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C26 N3 C33 C28 -0.5(4) . . . . ?
C26 N3 C33 C32 -179.1(4) . . . . ?
C26 N27 C28 C33 0.3(4) . . . . ?
C26 N27 C28 C29 179.7(4) . . . . ?
C26 C36 C37 C38 -173.4(3) . . . . ?
C40 N1 C36 C26 175.2(3) . . . . ?
C40 N1 C36 C37 -0.8(5) . . . . ?
C40 C39 C38 C37 -1.0(5) . . . . ?
C39 C40 C41 N2 -172.4(3) . . . . ?
C39 C40 C41 N42 13.0(6) . . . . ?
C41 N2 C48 C43 0.1(4) . . . . ?
C41 N2 C48 C47 179.1(5) . . . . ?
C41 N42 C43 C48 1.2(5) . . . . ?
C41 N42 C43 C44 -177.3(5) . . . . ?
C41 C40 C39 C38 -178.7(3) . . . . ?
C17 N4 C19 C20 0.6(6) . . . . ?
C37 C36 C26 N3 171.0(3) . . . . ?
C37 C36 C26 N27 -7.1(6) . . . . ?
C48 N2 C41 N42 0.7(4) . . . . ?
C48 N2 C41 C40 -174.7(3) . . . . ?
C48 C43 C44 C45 0.3(7) . . . . ?
C48 C47 C46 C45 -0.7(7) . . . . ?
C23 C17 C22 N21 -178.5(4) . . . . ?
C28 N27 C26 N3 -0.7(4) . . . . ?
C28 N27 C26 C36 177.5(3) . . . . ?
C28 C33 C32 C31 1.2(6) . . . . ?
C28 C29 C30 C31 1.4(7) . . . . ?
C28 C29 C30 F2 -179.8(8) . . . . ?
C33 N3 C26 N27 0.8(4) . . . . ?
C33 N3 C26 C36 -177.6(3) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
C33 C32 C31 C30 -0.6(7) . . . . ?
C22 N21 C20 C19 -1.3(7) . . . . ?
C22 C17 C23 O1 176.9(3) . . . . ?
C22 C17 C23 O24 -2.8(5) . . . . ?
C19 N4 C17 C23 177.8(3) . . . . ?
C19 N4 C17 C22 -0.8(5) . . . . ?
C43 N42 C41 N2 -1.2(4) . . . . ?
C43 N42 C41 C40 173.7(4) . . . . ?
C43 C48 C47 C46 1.4(7) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C43 C44 C45 F0AA 174.9(8) . . . . ?
C47 C48 C43 N42 -179.9(4) . . . . ?
C47 C48 C43 C44 -1.2(7) . . . . ?
C47 C46 C45 C44 -0.2(7) . . . . ?
C47 C46 C45 F0AA -174.7(8) . . . . ?
C20 N21 C22 C17 1.1(6) . . . . ?
C29 C28 C33 N3 -179.3(4) . . . . ?
C29 C28 C33 C32 -0.6(6) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
F2 C30 C31 C32 -179.5(9) . . . . ?


_olex2_date_sample_data_collection 2019-10-25
_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.806
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ru_4_4dmei
_database_code_depnum_ccdc_archive 'CCDC 2222776'
loop_
_audit_author_name
_audit_author_address
'Swaraj Sengupta'
;Department of Chemical Engineering, Birla institute of Technology Mesra, Ranchi, India
India
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-01
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N7 O3 Ru S, F6 P, C2 H6 O S'
_chemical_formula_sum            'C32 H34 F6 N7 O4 P Ru S2'
_chemical_formula_weight         890.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0563(8)
_cell_length_b                   20.5315(13)
_cell_length_c                   15.021(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.989(8)
_cell_angle_gamma                90
_cell_volume                     3407.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9210
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14868
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15683
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4324
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  79.00   1.00   35.26    --   10.07  57.00  90.00   80
  2  ω    -59.00  23.00   1.00   35.26    --   10.07 -57.00 -60.00   82
  3  ω     -9.00  16.00   1.00   35.26    --  -10.22 -99.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0267998000
_diffrn_orient_matrix_UB_12      -0.0241233000
_diffrn_orient_matrix_UB_13      0.0271793000
_diffrn_orient_matrix_UB_21      0.0256172000
_diffrn_orient_matrix_UB_22      -0.0248077000
_diffrn_orient_matrix_UB_23      -0.0266453000
_diffrn_orient_matrix_UB_31      0.0529840000
_diffrn_orient_matrix_UB_32      -0.0002224000
_diffrn_orient_matrix_UB_33      0.0285473000
_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                5104
_reflns_number_total             5952
_reflns_odcompleteness_completeness 99.55
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+3.1961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H01M,H01N,H01O} of C01H, {H01G,H01H,H01I} of C01B, All
  N(H) groups
 At 1.5 times of:
  All C(H,H) groups, {H01A,H01B,H01C} of C010, {H01J,H01K,H01L} of C01G,
  {H01S,H01T,H01U} of C01E, {H01P,H01Q,H01R} of C01D, {H01D,H01E,H01F} of C018
2. Restrained distances
 C0B-C016
 1.9 with sigma of 0.02
 C01H-H01N
 1.09 with sigma of 0.02
 C01B-C01H
 3 with sigma of 0.02
 H01N-H01H
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C01G, C01B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00V, C015, C01A, C01C, C017, C00U
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C01B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C01A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C00X) = Uanis(C014) = Uanis(C00Z) = Uanis(N00L)
Uiso(H01H) = Uiso(H01M)
Uiso(H01G) = Uiso(H01N)
Uiso(H01I) = Uiso(H01O)
Uiso(H0BA) = Uiso(H01O)
Uiso(H01E) = Uiso(H01D) = Uiso(H01F) = Uiso(H01Q) = Uiso(H01R) = Uiso(H01P)
Uiso(H01A) = Uiso(H01B) = Uiso(H01C) = Uiso(H01U) = Uiso(H01T) = Uiso(H01S)
Uiso(H017) = Uiso(H01O) = Uiso(H01M) = Uiso(H01N)
5. Others
 Fixed Sof: F00C(0.5) F00M(0.5) F00S(0.5) F00W(0.5) F00Y(0.5) F012(0.5)
 H01G(0.5) H01H(0.5) H01J(0.5) H01N(0.5) F00X(0.5) F00D(0.5) F0(0.5) F00T(0.5)
 F00Z(0.5) F00N(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00E(H00E), C00K(H00K), C00O(H00O), C00T(H00T), C00X(H00X),
 C011(H011), C013(H013), C015(H015), C017(H017)
6.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C018(H01D,H01E,H01F), C01B(H01G,H01H,H01I), C01D(H01P,
 H01Q,H01R), C01E(H01S,H01T,H01U), C0B(H0BA,H0BB,H0BC), C01G(H01J,H01K,H01L),
 C01H(H01M,H01N,H01O)
;
_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
Ru1 Ru 0.23987(2) 0.66656(2) 0.58661(2) 0.02771(10) Uani 1 1 d . . . . .
S1 S 0.37216(7) 0.59382(4) 0.53087(6) 0.0345(2) Uani 1 1 d . . . . .
P003 P 0.22464(9) 0.73606(6) 0.96992(8) 0.0564(3) Uani 1 1 d . . . . .
S2 S 0.18743(12) 0.58676(5) 0.19537(8) 0.0692(3) Uani 1 1 d . . . . .
O1 O 0.37852(18) 0.72420(11) 0.64778(15) 0.0366(5) Uani 1 1 d . . . . .
N2 N 0.0930(2) 0.62079(12) 0.53750(17) 0.0284(5) Uani 1 1 d . . . . .
O2 O 0.4115(2) 0.81821(11) 0.71962(17) 0.0444(6) Uani 1 1 d . . . . .
N1 N 0.2106(2) 0.71455(12) 0.46377(17) 0.0325(6) Uani 1 1 d . . . . .
N3 N 0.2053(2) 0.60109(13) 0.68879(17) 0.0336(6) Uani 1 1 d . . . . .
N4 N 0.1397(2) 0.73910(12) 0.64775(17) 0.0315(6) Uani 1 1 d . . . . .
N00B N 0.0974(2) 0.71863(13) 0.33675(18) 0.0364(6) Uani 1 1 d . . . . .
H00B H 0.041947 0.709135 0.297277 0.044 Uiso 1 1 calc R . . . .
F00C F 0.2861(16) 0.7878(7) 1.0333(15) 0.091(6) Uani 0.5 1 d . . P A 1
O3 O 0.3440(2) 0.52434(12) 0.5410(2) 0.0726(10) Uani 1 1 d . . . . .
N00E N 0.0923(3) 0.51717(14) 0.73165(19) 0.0432(7) Uani 1 1 d . . . . .
H00E H 0.034419 0.489176 0.732198 0.052 Uiso 1 1 calc R . . . .
C00F C 0.0434(3) 0.63874(15) 0.4574(2) 0.0299(7) Uani 1 1 d . . . . .
C00G C 0.1154(3) 0.68979(15) 0.4170(2) 0.0320(7) Uani 1 1 d . . . . .
O4 O 0.1196(3) 0.55535(15) 0.2696(2) 0.0688(8) Uani 1 1 d . . . . .
C00I C 0.0351(3) 0.57674(15) 0.5887(2) 0.0316(7) Uani 1 1 d . . . . .
C00J C 0.1065(3) 0.56486(15) 0.6709(2) 0.0337(7) Uani 1 1 d . . . . .
C00K C -0.0661(3) 0.61279(15) 0.4251(2) 0.0358(7) Uani 1 1 d . . . . .
H00K H -0.098393 0.624645 0.369390 0.043 Uiso 1 1 calc R . . . .
N00L N 0.0332(3) 0.84563(15) 0.7296(2) 0.0521(5) Uani 1 1 d . . . . .
F00M F 0.3017(14) 0.6834(8) 1.0238(13) 0.101(5) Uani 0.5 1 d . . P A 1
C00N C 0.2082(3) 0.78609(15) 0.6873(2) 0.0333(7) Uani 1 1 d . . . . .
C00O C -0.0757(3) 0.55060(15) 0.5610(2) 0.0364(8) Uani 1 1 d . . . . .
H00O H -0.115918 0.521449 0.596977 0.044 Uiso 1 1 calc R . . . .
C00P C 0.3439(3) 0.77607(16) 0.6849(2) 0.0329(7) Uani 1 1 d . . . . .
C00Q C 0.2556(3) 0.76372(16) 0.4101(2) 0.0347(7) Uani 1 1 d . . . . .
C00R C 0.1845(3) 0.76607(16) 0.3302(2) 0.0383(8) Uani 1 1 d . . . . .
F00S F 0.1232(16) 0.7223(11) 1.0410(15) 0.125(7) Uani 0.5 1 d . . P A 1
C00T C -0.1255(3) 0.56877(15) 0.4784(2) 0.0384(8) Uani 1 1 d . . . . .
H00T H -0.199292 0.551270 0.458715 0.046 Uiso 1 1 calc R . . . .
C00U C 0.1885(4) 0.52188(18) 0.7929(2) 0.0472(9) Uani 1 1 d . U . . .
C00V C 0.2590(3) 0.57480(17) 0.7658(2) 0.0413(8) Uani 1 1 d . U . . .
F00W F 0.323(3) 0.7436(14) 0.8990(18) 0.100(7) Uani 0.5 1 d . . P A 1
C00X C 0.0192(3) 0.74485(19) 0.6511(3) 0.0521(5) Uani 1 1 d . . . . .
H00X H -0.030610 0.712839 0.625797 0.063 Uiso 1 1 calc R . . . .
F00Y F 0.1639(12) 0.6760(7) 0.9188(9) 0.082(3) Uani 0.5 1 d . . P A 1
C00Z C 0.1539(4) 0.8386(2) 0.7267(3) 0.0521(5) Uani 1 1 d . . . . .
C010 C 0.5205(3) 0.6053(2) 0.5791(3) 0.0543(10) Uani 1 1 d . . . . .
H01A H 0.544793 0.649805 0.571298 0.081 Uiso 1 1 calc GR . . . .
H01B H 0.576297 0.577067 0.550414 0.081 Uiso 1 1 calc GR . . . .
H01C H 0.520169 0.595331 0.641521 0.081 Uiso 1 1 calc GR . . . .
C011 C 0.2080(3) 0.8106(2) 0.2627(3) 0.0522(10) Uani 1 1 d . . . . .
H011 H 0.162422 0.812369 0.209494 0.063 Uiso 1 1 calc R . . . .
F012 F 0.149(3) 0.7839(10) 0.9230(18) 0.130(8) Uani 0.5 1 d . . P A 1
C013 C 0.3532(3) 0.80606(18) 0.4248(3) 0.0498(9) Uani 1 1 d . . . . .
H013 H 0.401645 0.804177 0.476597 0.060 Uiso 1 1 calc R . . . .
C014 C -0.0317(4) 0.79836(19) 0.6921(3) 0.0521(5) Uani 1 1 d . . . . .
C015 C 0.3645(4) 0.5936(2) 0.8128(3) 0.0551(10) Uani 1 1 d . U . . .
H015 H 0.410463 0.629189 0.796040 0.066 Uiso 1 1 calc R . . . .
C016 C 0.3030(4) 0.8512(2) 0.2809(3) 0.0650(12) Uani 1 1 d D . . . .
C017 C 0.2225(5) 0.4839(2) 0.8664(3) 0.0697(12) Uani 1 1 d . U . . .
H017 H 0.177230 0.448185 0.883750 0.084 Uiso 1 1 calc R . . . .
C018 C 0.4055(4) 0.6063(3) 0.4170(3) 0.0745(14) Uani 1 1 d . . . . .
H01D H 0.332916 0.601401 0.380734 0.112 Uiso 1 1 calc GR . . . .
H01E H 0.464289 0.574827 0.399377 0.112 Uiso 1 1 calc GR . . . .
H01F H 0.437394 0.649371 0.409597 0.112 Uiso 1 1 calc GR . . . .
C019 C 0.3738(4) 0.8504(2) 0.3592(3) 0.0623(12) Uani 1 1 d . . . . .
C01A C 0.3957(4) 0.5557(3) 0.8860(3) 0.0745(13) Uani 1 1 d . U . . .
C01B C 0.4997(5) 0.5757(3) 0.9338(3) 0.0875(16) Uani 1 1 d D U . . .
H01G H 0.554143 0.539457 0.941134 0.105 Uiso 0.5 1 calc GR . P . .
H01H H 0.477995 0.591432 0.991220 0.105 Uiso 0.5 1 calc DGR . P . .
H01I H 0.538655 0.609816 0.901834 0.105 Uiso 1 1 calc GR . . . .
C01C C 0.3267(6) 0.5023(3) 0.9116(3) 0.0823(15) Uani 1 1 d . U . . .
C01D C 0.3112(5) 0.5353(3) 0.1717(4) 0.105(2) Uani 1 1 d . . . . .
H01P H 0.281599 0.492925 0.154896 0.157 Uiso 1 1 calc GR . . . .
H01Q H 0.363767 0.531559 0.223704 0.157 Uiso 1 1 calc GR . . . .
H01R H 0.355332 0.553510 0.123724 0.157 Uiso 1 1 calc GR . . . .
C01E C 0.0990(5) 0.5731(3) 0.0960(3) 0.0895(16) Uani 1 1 d . . . . .
H01S H 0.024262 0.596658 0.098740 0.134 Uiso 1 1 calc GR . . . .
H01T H 0.082211 0.527371 0.089922 0.134 Uiso 1 1 calc GR . . . .
H01U H 0.142784 0.587757 0.045709 0.134 Uiso 1 1 calc GR . . . .
C0B C 0.3330(5) 0.8938(3) 0.2188(4) 0.0890(17) Uani 1 1 d D . . . .
H0BA H 0.384073 0.872996 0.176940 0.107 Uiso 1 1 calc GR . . . .
H0BB H 0.375630 0.929706 0.246330 0.133 Uiso 1 1 calc GR . . . .
H0BC H 0.261099 0.909566 0.188304 0.133 Uiso 1 1 calc GR . . . .
C01G C 0.4538(4) 0.8993(2) 0.3715(4) 0.0879(17) Uani 1 1 d . U . . .
H01J H 0.411056 0.939700 0.376688 0.132 Uiso 0.5 1 calc GR . P . .
H01K H 0.505634 0.901368 0.321603 0.132 Uiso 1 1 calc GR . . . .
H01L H 0.501758 0.891570 0.424965 0.132 Uiso 1 1 calc GR . . . .
C01H C 0.3564(7) 0.4613(4) 0.9783(5) 0.140(3) Uani 1 1 d D . . . .
H01M H 0.297110 0.464050 1.023359 0.169 Uiso 1 1 calc GR . . . .
H01N H 0.434443 0.472852 1.003597 0.169 Uiso 0.5 1 calc DGR . P . .
H01O H 0.359032 0.417563 0.955807 0.169 Uiso 1 1 calc GR . . . .
F00X F 0.346(3) 0.7445(13) 0.917(2) 0.111(8) Uani 0.5 1 d . . P A 2
F00D F 0.169(2) 0.8061(10) 0.9248(15) 0.095(4) Uani 0.5 1 d . . P A 2
F0 F 0.1656(17) 0.6978(8) 0.8857(10) 0.119(5) Uani 0.5 1 d . . P A 2
F00T F 0.1078(10) 0.7343(9) 1.0274(13) 0.102(6) Uani 0.5 1 d . . P A 2
F00Z F 0.2826(15) 0.6716(9) 1.0100(12) 0.112(6) Uani 0.5 1 d . . P A 2
F00N F 0.2799(13) 0.7826(8) 1.0463(14) 0.081(5) Uani 0.5 1 d . . P A 2
H014 H -0.122(4) 0.802(2) 0.691(3) 0.076(13) Uiso 1 1 d . . . . .
H00Z H 0.206(4) 0.874(2) 0.746(3) 0.085(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.2706(8) . ?
Ru1 O1 2.121(2) . ?
Ru1 N2 1.995(2) . ?
Ru1 N1 2.107(3) . ?
Ru1 N3 2.085(3) . ?
Ru1 N4 2.088(3) . ?
S1 O3 1.469(3) . ?
S1 C010 1.786(4) . ?
S1 C018 1.780(4) . ?
P003 F00C 1.567(16) . ?
P003 F00M 1.582(12) . ?
P003 F00S 1.600(17) . ?
P003 F00W 1.56(2) . ?
P003 F00Y 1.590(16) . ?
P003 F012 1.46(3) . ?
P003 F00X 1.59(3) . ?
P003 F00D 1.70(2) . ?
P003 F0 1.608(17) . ?
P003 F00T 1.578(13) . ?
P003 F00Z 1.580(17) . ?
P003 F00N 1.598(18) . ?
S2 O4 1.509(3) . ?
S2 C01D 1.775(6) . ?
S2 C01E 1.778(6) . ?
O1 C00P 1.268(4) . ?
N2 C00F 1.355(4) . ?
N2 C00I 1.362(4) . ?
O2 C00P 1.245(4) . ?
N1 C00G 1.346(4) . ?
N1 C00Q 1.394(4) . ?
N3 C00J 1.341(4) . ?
N3 C00V 1.391(4) . ?
N4 C00N 1.351(4) . ?
N4 C00X 1.340(4) . ?
N00B C00G 1.351(4) . ?
N00B C00R 1.376(4) . ?
N00E C00J 1.351(4) . ?
N00E C00U 1.385(5) . ?
C00F C00G 1.461(4) . ?
C00F C00K 1.395(4) . ?
C00I C00J 1.463(4) . ?
C00I C00O 1.388(4) . ?
C00K C00T 1.388(5) . ?
N00L C00Z 1.345(5) . ?
N00L C014 1.321(5) . ?
C00N C00P 1.517(4) . ?
C00N C00Z 1.378(5) . ?
C00O C00T 1.391(5) . ?
C00Q C00R 1.412(5) . ?
C00Q C013 1.397(5) . ?
C00R C011 1.397(5) . ?
C00U C00V 1.406(5) . ?
C00U C017 1.393(6) . ?
C00V C015 1.396(5) . ?
C00X C014 1.388(5) . ?
C011 C016 1.362(6) . ?
C013 C019 1.366(6) . ?
C015 C01A 1.381(6) . ?
C016 C019 1.390(7) . ?
C016 C0B 1.330(6) . ?
C017 C01C 1.370(8) . ?
C019 C01G 1.346(6) . ?
C01A C01B 1.397(6) . ?
C01A C01C 1.396(8) . ?
C01C C01H 1.342(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
O1 Ru1 S1 93.53(6) . . ?
N2 Ru1 S1 94.61(7) . . ?
N2 Ru1 O1 171.83(9) . . ?
N2 Ru1 N1 78.36(10) . . ?
N2 Ru1 N3 78.51(10) . . ?
N2 Ru1 N4 93.51(10) . . ?
N1 Ru1 S1 93.78(8) . . ?
N1 Ru1 O1 101.84(9) . . ?
N3 Ru1 S1 89.11(7) . . ?
N3 Ru1 O1 100.90(10) . . ?
N3 Ru1 N1 156.85(10) . . ?
N3 Ru1 N4 91.28(10) . . ?
N4 Ru1 S1 171.79(7) . . ?
N4 Ru1 O1 78.34(9) . . ?
N4 Ru1 N1 89.09(10) . . ?
O3 S1 Ru1 117.32(11) . . ?
O3 S1 C010 106.36(19) . . ?
O3 S1 C018 106.9(2) . . ?
C010 S1 Ru1 110.96(13) . . ?
C018 S1 Ru1 114.66(16) . . ?
C018 S1 C010 98.8(2) . . ?
F00C P003 F00M 86.5(10) . . ?
F00C P003 F00S 90.8(11) . . ?
F00C P003 F00Y 170.9(8) . . ?
F00M P003 F00S 85.2(12) . . ?
F00M P003 F00Y 85.9(8) . . ?
F00W P003 F00C 92.9(15) . . ?
F00W P003 F00M 92.4(14) . . ?
F00W P003 F00S 175.4(14) . . ?
F00W P003 F00Y 92.3(13) . . ?
F00Y P003 F00S 83.8(9) . . ?
F012 P003 F00C 93.9(12) . . ?
F012 P003 F00M 177.3(13) . . ?
F012 P003 F00S 92.1(14) . . ?
F012 P003 F00W 90.3(16) . . ?
F012 P003 F00Y 93.6(11) . . ?
F00X P003 F00D 90.5(13) . . ?
F00X P003 F0 89.1(14) . . ?
F00X P003 F00N 89.3(14) . . ?
F0 P003 F00D 88.1(10) . . ?
F00T P003 F00X 174.3(13) . . ?
F00T P003 F00D 86.8(11) . . ?
F00T P003 F0 95.8(8) . . ?
F00T P003 F00Z 95.8(10) . . ?
F00T P003 F00N 85.5(9) . . ?
F00Z P003 F00X 86.9(12) . . ?
F00Z P003 F00D 177.4(10) . . ?
F00Z P003 F0 92.3(9) . . ?
F00Z P003 F00N 95.0(9) . . ?
F00N P003 F00D 84.6(10) . . ?
F00N P003 F0 172.5(8) . . ?
O4 S2 C01D 107.4(3) . . ?
O4 S2 C01E 106.2(2) . . ?
C01D S2 C01E 98.2(3) . . ?
C00P O1 Ru1 115.79(19) . . ?
C00F N2 Ru1 119.91(19) . . ?
C00F N2 C00I 119.9(2) . . ?
C00I N2 Ru1 119.8(2) . . ?
C00G N1 Ru1 112.0(2) . . ?
C00G N1 C00Q 105.1(3) . . ?
C00Q N1 Ru1 142.9(2) . . ?
C00J N3 Ru1 112.3(2) . . ?
C00J N3 C00V 105.8(3) . . ?
C00V N3 Ru1 141.1(2) . . ?
C00N N4 Ru1 113.88(19) . . ?
C00X N4 Ru1 128.5(2) . . ?
C00X N4 C00N 117.6(3) . . ?
C00G N00B C00R 107.0(3) . . ?
C00J N00E C00U 107.0(3) . . ?
N2 C00F C00G 110.8(2) . . ?
N2 C00F C00K 121.7(3) . . ?
C00K C00F C00G 127.4(3) . . ?
N1 C00G N00B 112.9(3) . . ?
N1 C00G C00F 118.8(3) . . ?
N00B C00G C00F 128.3(3) . . ?
N2 C00I C00J 109.7(3) . . ?
N2 C00I C00O 121.0(3) . . ?
C00O C00I C00J 129.3(3) . . ?
N3 C00J N00E 112.3(3) . . ?
N3 C00J C00I 119.2(3) . . ?
N00E C00J C00I 128.2(3) . . ?
C00T C00K C00F 118.0(3) . . ?
C014 N00L C00Z 115.6(3) . . ?
N4 C00N C00P 115.7(3) . . ?
N4 C00N C00Z 120.1(3) . . ?
C00Z C00N C00P 124.2(3) . . ?
C00I C00O C00T 118.8(3) . . ?
O1 C00P C00N 116.0(3) . . ?
O2 C00P O1 125.6(3) . . ?
O2 C00P C00N 118.4(3) . . ?
N1 C00Q C00R 108.5(3) . . ?
N1 C00Q C013 130.4(3) . . ?
C013 C00Q C00R 121.1(3) . . ?
N00B C00R C00Q 106.6(3) . . ?
N00B C00R C011 131.5(3) . . ?
C011 C00R C00Q 121.9(3) . . ?
C00K C00T C00O 120.6(3) . . ?
N00E C00U C00V 106.5(3) . . ?
N00E C00U C017 131.9(4) . . ?
C017 C00U C00V 121.6(4) . . ?
N3 C00V C00U 108.3(3) . . ?
N3 C00V C015 129.7(4) . . ?
C015 C00V C00U 122.0(3) . . ?
N4 C00X C014 120.3(3) . . ?
N00L C00Z C00N 123.0(4) . . ?
C016 C011 C00R 114.6(4) . . ?
C019 C013 C00Q 116.6(4) . . ?
N00L C014 C00X 123.3(4) . . ?
C01A C015 C00V 115.3(4) . . ?
C011 C016 C019 124.8(4) . . ?
C0B C016 C011 118.1(5) . . ?
C0B C016 C019 117.0(5) . . ?
C01C C017 C00U 115.9(5) . . ?
C013 C019 C016 121.0(4) . . ?
C01G C019 C013 121.5(5) . . ?
C01G C019 C016 117.1(4) . . ?
C015 C01A C01B 114.9(5) . . ?
C015 C01A C01C 122.5(4) . . ?
C01C C01A C01B 122.5(5) . . ?
C017 C01C C01A 122.6(4) . . ?
C01H C01C C017 112.1(6) . . ?
C01H C01C C01A 125.2(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N00B H00B O2 0.86 1.91 2.764(3) 173.5 4_575 yes
N00E H00E O4 0.86 1.93 2.775(4) 166.2 3_566 yes
C00T H00T O3 0.93 2.23 3.086(4) 152.9 3_566 yes
C00X H00X F00N^b 0.93 2.38 3.083(13) 132.6 4_575 yes
C01G H01L F0^b 0.96 2.66 3.077(18) 106.8 4_675 yes
C01G H01L F00Y^a 0.96 2.27 2.858(16) 118.7 4_675 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C00P O2 -175.4(3) . . . . ?
Ru1 O1 C00P C00N 5.3(3) . . . . ?
Ru1 N2 C00F C00G 3.0(3) . . . . ?
Ru1 N2 C00F C00K -173.2(2) . . . . ?
Ru1 N2 C00I C00J -7.9(3) . . . . ?
Ru1 N2 C00I C00O 171.5(2) . . . . ?
Ru1 N1 C00G N00B -178.1(2) . . . . ?
Ru1 N1 C00G C00F 3.9(4) . . . . ?
Ru1 N1 C00Q C00R 178.0(3) . . . . ?
Ru1 N1 C00Q C013 -1.5(6) . . . . ?
Ru1 N3 C00J N00E 172.4(2) . . . . ?
Ru1 N3 C00J C00I -2.7(3) . . . . ?
Ru1 N3 C00V C00U -168.2(3) . . . . ?
Ru1 N3 C00V C015 11.3(6) . . . . ?
Ru1 N4 C00N C00P -3.3(3) . . . . ?
Ru1 N4 C00N C00Z 177.0(3) . . . . ?
Ru1 N4 C00X C014 -177.3(3) . . . . ?
N2 C00F C00G N1 -4.6(4) . . . . ?
N2 C00F C00G N00B 177.8(3) . . . . ?
N2 C00F C00K C00T 1.6(5) . . . . ?
N2 C00I C00J N3 6.8(4) . . . . ?
N2 C00I C00J N00E -167.5(3) . . . . ?
N2 C00I C00O C00T 1.8(4) . . . . ?
N1 C00Q C00R N00B 0.3(4) . . . . ?
N1 C00Q C00R C011 -179.7(3) . . . . ?
N1 C00Q C013 C019 -179.0(4) . . . . ?
N3 C00V C015 C01A -178.0(4) . . . . ?
N4 C00N C00P O1 -1.3(4) . . . . ?
N4 C00N C00P O2 179.3(3) . . . . ?
N4 C00N C00Z N00L 1.2(6) . . . . ?
N4 C00X C014 N00L -0.2(7) . . . . ?
N00B C00R C011 C016 179.3(4) . . . . ?
N00E C00U C00V N3 -0.3(4) . . . . ?
N00E C00U C00V C015 -179.9(3) . . . . ?
N00E C00U C017 C01C 178.5(4) . . . . ?
C00F N2 C00I C00J 179.4(3) . . . . ?
C00F N2 C00I C00O -1.2(4) . . . . ?
C00F C00K C00T C00O -1.0(5) . . . . ?
C00G N1 C00Q C00R -0.8(3) . . . . ?
C00G N1 C00Q C013 179.6(4) . . . . ?
C00G N00B C00R C00Q 0.4(4) . . . . ?
C00G N00B C00R C011 -179.6(4) . . . . ?
C00G C00F C00K C00T -173.9(3) . . . . ?
C00I N2 C00F C00G 175.7(2) . . . . ?
C00I N2 C00F C00K -0.5(4) . . . . ?
C00I C00O C00T C00K -0.7(5) . . . . ?
C00J N3 C00V C00U -0.1(3) . . . . ?
C00J N3 C00V C015 179.5(3) . . . . ?
C00J N00E C00U C00V 0.6(4) . . . . ?
C00J N00E C00U C017 -176.7(4) . . . . ?
C00J C00I C00O C00T -179.0(3) . . . . ?
C00K C00F C00G N1 171.3(3) . . . . ?
C00K C00F C00G N00B -6.3(5) . . . . ?
C00N N4 C00X C014 1.5(5) . . . . ?
C00O C00I C00J N3 -172.5(3) . . . . ?
C00O C00I C00J N00E 13.2(5) . . . . ?
C00P C00N C00Z N00L -178.4(4) . . . . ?
C00Q N1 C00G N00B 1.1(4) . . . . ?
C00Q N1 C00G C00F -176.9(3) . . . . ?
C00Q C00R C011 C016 -0.7(5) . . . . ?
C00Q C013 C019 C016 -2.0(7) . . . . ?
C00Q C013 C019 C01G 170.4(4) . . . . ?
C00R N00B C00G N1 -1.0(4) . . . . ?
C00R N00B C00G C00F 176.8(3) . . . . ?
C00R C00Q C013 C019 1.5(6) . . . . ?
C00R C011 C016 C019 0.2(7) . . . . ?
C00R C011 C016 C0B 178.2(4) . . . . ?
C00U N00E C00J N3 -0.6(4) . . . . ?
C00U N00E C00J C00I 174.0(3) . . . . ?
C00U C00V C015 C01A 1.5(5) . . . . ?
C00U C017 C01C C01A -0.3(7) . . . . ?
C00U C017 C01C C01H -176.6(5) . . . . ?
C00V N3 C00J N00E 0.4(4) . . . . ?
C00V N3 C00J C00I -174.7(3) . . . . ?
C00V C00U C017 C01C 1.6(6) . . . . ?
C00V C015 C01A C01B -178.6(4) . . . . ?
C00V C015 C01A C01C -0.2(6) . . . . ?
C00X N4 C00N C00P 177.7(3) . . . . ?
C00X N4 C00N C00Z -2.0(5) . . . . ?
C00Z N00L C014 C00X -0.7(6) . . . . ?
C00Z C00N C00P O1 178.3(3) . . . . ?
C00Z C00N C00P O2 -1.0(5) . . . . ?
C011 C016 C019 C013 1.3(8) . . . . ?
C011 C016 C019 C01G -171.5(5) . . . . ?
C013 C00Q C00R N00B 179.9(3) . . . . ?
C013 C00Q C00R C011 -0.2(5) . . . . ?
C014 N00L C00Z C00N 0.2(6) . . . . ?
C015 C01A C01C C017 -0.4(8) . . . . ?
C015 C01A C01C C01H 175.5(6) . . . . ?
C017 C00U C00V N3 177.3(3) . . . . ?
C017 C00U C00V C015 -2.3(6) . . . . ?
C01B C01A C01C C017 177.9(5) . . . . ?
C01B C01A C01C C01H -6.2(9) . . . . ?
C0B C016 C019 C013 -176.8(5) . . . . ?
C0B C016 C019 C01G 10.5(7) . . . . ?


_olex2_date_sample_data_collection 2019-11-07
_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 6.070
_oxdiff_exptl_absorpt_empirical_full_min 0.424
