# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_bp_06_rt
_database_code_depnum_ccdc_archive 'CCDC 1944648'
loop_
_audit_author_name
_audit_author_address
'Angshuman Chaudhary'
;Sardar Patel University
India
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2023-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 Cl2 F3 N O Ru'
_chemical_formula_sum            'C17 H20 Cl2 F3 N O Ru'
_chemical_formula_weight         483.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'
Ru Ru -1.2594 0.8363 '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                   7.8494(5)
_cell_length_b                   9.0853(5)
_cell_length_c                   14.9436(9)
_cell_angle_alpha                81.364(5)
_cell_angle_beta                 89.730(5)
_cell_angle_gamma                70.383(5)
_cell_volume                     991.26(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      28.6690
_cell_measurement_theta_min      2.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.745
_diffrn_reflns_theta_min         2.758
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  29.20   0.30    5.00    --   29.89  54.00 -30.00  324
  2  ω     20.00  47.00   0.30    5.00    --   29.89  54.00 150.00   90
  3  ω     72.00  99.00   0.30    5.00    --   29.89  54.00 150.00   90
  4  ω    -69.00 115.20   0.30    5.00    --   29.89  54.00-150.00  614
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0111732000
_diffrn_orient_matrix_UB_12      0.0126368000
_diffrn_orient_matrix_UB_13      -0.0473395000
_diffrn_orient_matrix_UB_21      0.0720303000
_diffrn_orient_matrix_UB_22      0.0279520000
_diffrn_orient_matrix_UB_23      0.0076791000
_diffrn_orient_matrix_UB_31      0.0625455000
_diffrn_orient_matrix_UB_32      -0.0781265000
_diffrn_orient_matrix_UB_33      0.0032360000
_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                4424
_reflns_number_total             6212
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (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         2.401
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0011(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.274
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+0.6075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C7A, C7B}
3. Uiso/Uaniso restraints and constraints
Uiso(C7A) = Uiso(C7B)
Uiso(F1A) = Uiso(F1B)
Uiso(F2A) = Uiso(F2B)
Uiso(F3B) = Uiso(F3A)
4. Others
 Sof(F2B)=Sof(C7B)=Sof(F1B)=Sof(F3B)=1-FVAR(1)
 Sof(F3A)=Sof(F1A)=Sof(C7A)=Sof(F2A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C11(H11), C8(H8), C10(H10), C2(H2), C5(H5), C3(H3)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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 0.14728(5) 0.65423(4) 0.61475(3) 0.04121(17) Uani 1 1 d . . . . .
Cl2 Cl 0.07750(17) 0.69214(15) 0.45303(9) 0.0468(3) Uani 1 1 d . . . . .
Cl1 Cl 0.43824(17) 0.67503(16) 0.57702(10) 0.0503(3) Uani 1 1 d . . . . .
N1 N 0.2717(6) 0.4110(5) 0.5898(3) 0.0424(9) Uani 1 1 d . . . . .
H1A H 0.1835 0.3800 0.5712 0.051 Uiso 1 1 calc R . . . .
H1B H 0.3433 0.4129 0.5436 0.051 Uiso 1 1 calc R . . . .
C1 C 0.3762(7) 0.2901(6) 0.6613(4) 0.0449(10) Uani 1 1 d . . . . .
C13 C -0.1215(7) 0.6702(7) 0.6664(4) 0.0500(12) Uani 1 1 d . . . . .
H13 H -0.2075 0.6295 0.6483 0.060 Uiso 1 1 calc R . . . .
C9 C 0.1633(9) 0.6324(7) 0.7646(4) 0.0541(13) Uani 1 1 d . . . . .
C6 C 0.5553(8) 0.2765(7) 0.6787(4) 0.0573(13) Uani 1 1 d . . . . .
H6 H 0.6057 0.3428 0.6431 0.069 Uiso 1 1 calc R . . . .
C12 C -0.1253(7) 0.8272(6) 0.6286(4) 0.0509(12) Uani 1 1 d . . . . .
C11 C 0.0096(7) 0.8846(6) 0.6558(4) 0.0508(12) Uani 1 1 d . . . . .
H11 H 0.0088 0.9849 0.6306 0.061 Uiso 1 1 calc R . . . .
O1 O 0.6812(10) -0.0535(8) 0.8694(5) 0.108(2) Uani 1 1 d . . . . .
C8 C 0.0188(8) 0.5802(7) 0.7324(4) 0.0533(12) Uani 1 1 d . . . . .
H8 H 0.0196 0.4799 0.7575 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1480(8) 0.7871(7) 0.7227(4) 0.0575(14) Uani 1 1 d . . . . .
H10 H 0.2340 0.8287 0.7397 0.069 Uiso 1 1 calc R . . . .
C14 C -0.2694(8) 0.9255(7) 0.5593(5) 0.0611(14) Uani 1 1 d . . . . .
H14A H -0.2294 1.0036 0.5236 0.092 Uiso 1 1 calc GR . . . .
H14B H -0.3771 0.9772 0.5889 0.092 Uiso 1 1 calc GR . . . .
H14C H -0.2950 0.8592 0.5207 0.092 Uiso 1 1 calc GR . . . .
C2 C 0.3008(9) 0.1923(7) 0.7133(4) 0.0585(14) Uani 1 1 d . . . . .
H2 H 0.1818 0.2002 0.7010 0.070 Uiso 1 1 calc R . . . .
F3A F 0.7983(19) -0.1541(17) 1.0016(10) 0.120(3) Uiso 0.572(8) 1 d . . P A 1
C5 C 0.6584(9) 0.1656(8) 0.7483(5) 0.0664(17) Uani 1 1 d . . . . .
H5 H 0.7790 0.1546 0.7592 0.080 Uiso 1 1 calc R . . . .
C4 C 0.5792(10) 0.0714(8) 0.8013(5) 0.0715(18) Uani 1 1 d . . . . .
C15 C 0.2981(10) 0.5302(9) 0.8351(4) 0.0722(19) Uani 1 1 d . . . . .
H15 H 0.3296 0.4214 0.8230 0.087 Uiso 1 1 calc R . . . .
C3 C 0.4035(11) 0.0805(9) 0.7850(5) 0.0725(18) Uani 1 1 d . . . . .
H3 H 0.3538 0.0139 0.8209 0.087 Uiso 1 1 calc R . . . .
F2B F 0.617(2) 0.0908(19) 0.9752(11) 0.118(3) Uiso 0.428(8) 1 d . . P A 2
C16 C 0.2139(17) 0.5365(15) 0.9275(5) 0.125(4) Uani 1 1 d . . . . .
H16A H 0.1780 0.6427 0.9405 0.188 Uiso 1 1 calc GR . . . .
H16B H 0.3010 0.4669 0.9734 0.188 Uiso 1 1 calc GR . . . .
H16C H 0.1097 0.5038 0.9267 0.188 Uiso 1 1 calc GR . . . .
C17 C 0.4740(13) 0.5699(13) 0.8345(7) 0.115(4) Uani 1 1 d . . . . .
H17A H 0.5213 0.5674 0.7751 0.173 Uiso 1 1 calc GR . . . .
H17B H 0.5614 0.4935 0.8778 0.173 Uiso 1 1 calc GR . . . .
H17C H 0.4490 0.6736 0.8501 0.173 Uiso 1 1 calc GR . . . .
F1A F 0.9344(19) -0.0284(18) 0.8949(10) 0.143(3) Uiso 0.572(8) 1 d . . P A 1
C7B C 0.754(2) -0.0201(18) 0.9313(10) 0.132(4) Uiso 0.428(8) 1 d . . P A 2
C7A C 0.754(2) -0.0201(18) 0.9313(10) 0.132(4) Uiso 0.572(8) 1 d . . P A 1
F2A F 0.7239(19) 0.1120(14) 0.9578(8) 0.118(3) Uiso 0.572(8) 1 d . . P A 1
F1B F 0.862(3) 0.065(3) 0.9206(13) 0.143(3) Uiso 0.428(8) 1 d . . P A 2
F3B F 0.845(2) -0.115(2) 1.0041(13) 0.120(3) Uiso 0.428(8) 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 Cl2 2.4278(13) . ?
Ru1 Cl1 2.4115(13) . ?
Ru1 N1 2.184(4) . ?
Ru1 C13 2.209(5) . ?
Ru1 C9 2.219(5) . ?
Ru1 C12 2.220(5) . ?
Ru1 C11 2.188(5) . ?
Ru1 C8 2.155(5) . ?
Ru1 C10 2.156(5) . ?
N1 C1 1.439(7) . ?
C1 C6 1.392(7) . ?
C1 C2 1.373(8) . ?
C13 C12 1.443(8) . ?
C13 C8 1.420(8) . ?
C9 C8 1.476(9) . ?
C9 C10 1.416(8) . ?
C9 C15 1.465(9) . ?
C6 C5 1.377(9) . ?
C12 C11 1.414(8) . ?
C12 C14 1.485(8) . ?
C11 C10 1.435(9) . ?
O1 C4 1.420(9) . ?
O1 C7B 1.214(15) . ?
O1 C7A 1.214(15) . ?
C2 C3 1.400(9) . ?
F3A C7A 1.43(2) . ?
C5 C4 1.377(11) . ?
C4 C3 1.374(11) . ?
C15 C16 1.530(11) . ?
C15 C17 1.539(13) . ?
F2B C7B 1.43(2) . ?
F1A C7A 1.499(19) . ?
C7B F1B 1.33(2) . ?
C7B F3B 1.32(2) . ?
C7A F2A 1.268(16) . ?

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
Cl1 Ru1 Cl2 87.23(5) . . ?
N1 Ru1 Cl2 80.27(11) . . ?
N1 Ru1 Cl1 83.90(12) . . ?
N1 Ru1 C13 105.78(19) . . ?
N1 Ru1 C9 103.77(18) . . ?
N1 Ru1 C12 139.54(18) . . ?
N1 Ru1 C11 172.49(19) . . ?
C13 Ru1 Cl2 99.90(15) . . ?
C13 Ru1 Cl1 168.75(16) . . ?
C13 Ru1 C9 71.1(2) . . ?
C13 Ru1 C12 38.0(2) . . ?
C9 Ru1 Cl2 170.80(17) . . ?
C9 Ru1 Cl1 101.34(18) . . ?
C9 Ru1 C12 83.1(2) . . ?
C12 Ru1 Cl2 88.52(16) . . ?
C12 Ru1 Cl1 134.58(14) . . ?
C11 Ru1 Cl2 105.25(16) . . ?
C11 Ru1 Cl1 101.28(15) . . ?
C11 Ru1 C13 68.6(2) . . ?
C11 Ru1 C9 70.0(2) . . ?
C11 Ru1 C12 37.4(2) . . ?
C8 Ru1 Cl2 133.16(16) . . ?
C8 Ru1 Cl1 138.18(17) . . ?
C8 Ru1 N1 91.98(19) . . ?
C8 Ru1 C13 37.9(2) . . ?
C8 Ru1 C9 39.4(2) . . ?
C8 Ru1 C12 68.0(2) . . ?
C8 Ru1 C11 80.5(2) . . ?
C8 Ru1 C10 67.8(2) . . ?
C10 Ru1 Cl2 140.95(18) . . ?
C10 Ru1 Cl1 87.59(17) . . ?
C10 Ru1 N1 137.4(2) . . ?
C10 Ru1 C13 81.4(2) . . ?
C10 Ru1 C9 37.7(2) . . ?
C10 Ru1 C12 68.4(2) . . ?
C10 Ru1 C11 38.6(2) . . ?
C1 N1 Ru1 120.0(3) . . ?
C6 C1 N1 118.6(5) . . ?
C2 C1 N1 121.2(5) . . ?
C2 C1 C6 120.1(5) . . ?
C12 C13 Ru1 71.4(3) . . ?
C8 C13 Ru1 69.0(3) . . ?
C8 C13 C12 117.4(5) . . ?
C8 C9 Ru1 68.0(3) . . ?
C10 C9 Ru1 68.7(3) . . ?
C10 C9 C8 112.4(5) . . ?
C10 C9 C15 127.0(6) . . ?
C15 C9 Ru1 133.4(4) . . ?
C15 C9 C8 120.5(6) . . ?
C5 C6 C1 120.5(6) . . ?
C13 C12 Ru1 70.6(3) . . ?
C13 C12 C14 119.3(5) . . ?
C11 C12 Ru1 70.1(3) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 C14 120.6(5) . . ?
C14 C12 Ru1 131.0(4) . . ?
C12 C11 Ru1 72.5(3) . . ?
C12 C11 C10 119.5(5) . . ?
C10 C11 Ru1 69.5(3) . . ?
C7B O1 C4 118.1(9) . . ?
C7A O1 C4 118.1(9) . . ?
C13 C8 Ru1 73.1(3) . . ?
C13 C8 C9 125.6(5) . . ?
C9 C8 Ru1 72.6(3) . . ?
C9 C10 Ru1 73.5(3) . . ?
C9 C10 C11 124.9(5) . . ?
C11 C10 Ru1 71.9(3) . . ?
C1 C2 C3 119.9(6) . . ?
C4 C5 C6 118.5(6) . . ?
C5 C4 O1 121.5(7) . . ?
C3 C4 O1 115.9(7) . . ?
C3 C4 C5 122.3(6) . . ?
C9 C15 C16 109.5(7) . . ?
C9 C15 C17 113.0(7) . . ?
C16 C15 C17 111.8(8) . . ?
C4 C3 C2 118.6(7) . . ?
O1 C7B F2B 108.6(14) . . ?
O1 C7B F1B 124.5(16) . . ?
O1 C7B F3B 128.6(16) . . ?
F1B C7B F2B 95.0(15) . . ?
F3B C7B F2B 98.9(14) . . ?
F3B C7B F1B 94.3(16) . . ?
O1 C7A F3A 106.4(13) . . ?
O1 C7A F1A 102.1(12) . . ?
O1 C7A F2A 129.9(15) . . ?
F3A C7A F1A 102.9(12) . . ?
F2A C7A F3A 115.3(14) . . ?
F2A C7A F1A 94.8(12) . . ?


_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 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_bp07
_database_code_depnum_ccdc_archive 'CCDC 1969887'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roychaudhary'
;Sardar Patel University
India
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2023-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cl N O2 Ru'
_chemical_formula_sum            'C20 H20 Cl N O2 Ru'
_chemical_formula_weight         442.89
_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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8285(5)
_cell_length_b                   17.5067(5)
_cell_length_c                   10.5960(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.668(6)
_cell_angle_gamma                90
_cell_volume                     1779.01(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      28.5650
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.792
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-150.00  624
  2  ω    -57.00 108.00   0.30   10.00    --   29.89  54.00  90.00  550
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0622688000
_diffrn_orient_matrix_UB_12      0.0073249000
_diffrn_orient_matrix_UB_13      0.0044750000
_diffrn_orient_matrix_UB_21      -0.0344621000
_diffrn_orient_matrix_UB_22      -0.0291011000
_diffrn_orient_matrix_UB_23      -0.0509806000
_diffrn_orient_matrix_UB_31      0.0200807000
_diffrn_orient_matrix_UB_32      -0.0272331000
_diffrn_orient_matrix_UB_33      0.0556177000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4506
_reflns_number_total             6065
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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         1.769
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.096
_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)+(0.0428P)²+0.5905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1091
_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 Ternary CH refined with riding coordinates:
 C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C11(H11), C14(H14), C2(H2), C8(H8), C13(H13), C7(H7), C5(H5),
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c)
;
_atom_sites_solution_hydrogens   geom
_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 0.37386(2) 0.56663(2) 0.74369(2) 0.02992(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17188(8) 0.53587(4) 0.77287(8) 0.04236(17) Uani 1 1 d . . . . .
O1 O 0.4414(2) 0.63661(11) 0.9227(2) 0.0395(4) Uani 1 1 d . . . . .
N1 N 0.2768(2) 0.67277(11) 0.6566(2) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.4801(3) 0.75894(13) 0.9894(3) 0.0615(7) Uani 1 1 d . . . . .
C16 C 0.5027(3) 0.57128(15) 0.6370(3) 0.0357(6) Uani 1 1 d . . . . .
H16 H 0.5211 0.6123 0.5925 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3339(3) 0.73071(14) 0.7457(3) 0.0335(5) Uani 1 1 d . . . . .
C15 C 0.5900(3) 0.55742(16) 0.7820(3) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.1790(3) 0.68766(14) 0.5185(3) 0.0315(5) Uani 1 1 d . . . . .
C11 C 0.3865(3) 0.52327(16) 0.5573(3) 0.0390(6) Uani 1 1 d . . . . .
H11 H 0.3302 0.5334 0.4611 0.047 Uiso 1 1 calc R . . . .
C14 C 0.5563(3) 0.49387(16) 0.8462(3) 0.0406(6) Uani 1 1 d . . . . .
H14 H 0.6126 0.4836 0.9423 0.049 Uiso 1 1 calc R . . . .
C6 C 0.1528(3) 0.76423(14) 0.4670(3) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.1015(3) 0.62769(16) 0.4264(3) 0.0398(6) Uani 1 1 d . . . . .
H2 H 0.1145 0.5776 0.4595 0.048 Uiso 1 1 calc R . . . .
C10 C 0.4272(3) 0.70874(16) 0.8987(3) 0.0391(6) Uani 1 1 d . . . . .
C8 C 0.3077(3) 0.80730(15) 0.7024(3) 0.0412(6) Uani 1 1 d . . . . .
H8 H 0.3484 0.8463 0.7684 0.049 Uiso 1 1 calc R . . . .
C13 C 0.4411(4) 0.44698(16) 0.7679(4) 0.0441(7) Uani 1 1 d . . . . .
H13 H 0.4211 0.4067 0.8129 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3544(3) 0.46040(16) 0.6206(3) 0.0424(7) Uani 1 1 d . . . . .
C7 C 0.2224(3) 0.82412(15) 0.5634(3) 0.0431(7) Uani 1 1 d . . . . .
H7 H 0.2100 0.8745 0.5320 0.052 Uiso 1 1 calc R . . . .
C18 C 0.7139(3) 0.60676(19) 0.8745(3) 0.0441(7) Uani 1 1 d . . . . .
H18 H 0.7148 0.6125 0.9669 0.053 Uiso 1 1 calc R . . . .
C5 C 0.0572(3) 0.77728(17) 0.3225(3) 0.0454(7) Uani 1 1 d . . . . .
H5 H 0.0418 0.8268 0.2867 0.055 Uiso 1 1 calc R . . . .
C3 C 0.0074(3) 0.64345(18) 0.2885(3) 0.0477(7) Uani 1 1 d . . . . .
H3 H -0.0445 0.6039 0.2288 0.057 Uiso 1 1 calc R . . . .
C4 C -0.0123(4) 0.71837(19) 0.2357(4) 0.0502(8) Uani 1 1 d . . . . .
H4 H -0.0734 0.7276 0.1402 0.060 Uiso 1 1 calc R . . . .
C20 C 0.7111(4) 0.68636(19) 0.8164(4) 0.0564(9) Uani 1 1 d . . . . .
H20A H 0.7196 0.6828 0.7303 0.085 Uiso 1 1 calc GR . . . .
H20B H 0.7873 0.7157 0.8856 0.085 Uiso 1 1 calc GR . . . .
H20C H 0.6246 0.7109 0.7964 0.085 Uiso 1 1 calc GR . . . .
C17 C 0.2281(4) 0.4109(2) 0.5367(4) 0.0601(9) Uani 1 1 d . . . . .
H17A H 0.1871 0.3964 0.5963 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.2558 0.3659 0.5045 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.1613 0.4389 0.4559 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.8474(4) 0.5644(2) 0.9003(5) 0.0661(11) Uani 1 1 d . . . . .
H19A H 0.8497 0.5155 0.9422 0.099 Uiso 1 1 calc GR . . . .
H19B H 0.9271 0.5938 0.9637 0.099 Uiso 1 1 calc GR . . . .
H19C H 0.8492 0.5574 0.8113 0.099 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 Cl1 2.4077(8) . ?
Ru1 O1 2.0850(19) . ?
Ru1 N1 2.123(2) . ?
Ru1 C16 2.167(3) . ?
Ru1 C15 2.187(3) . ?
Ru1 C11 2.179(3) . ?
Ru1 C14 2.171(3) . ?
Ru1 C13 2.193(3) . ?
Ru1 C12 2.225(3) . ?
O1 C10 1.283(3) . ?
N1 C9 1.327(3) . ?
N1 C1 1.376(3) . ?
O2 C10 1.230(3) . ?
C16 C15 1.402(4) . ?
C16 C11 1.420(4) . ?
C9 C10 1.509(4) . ?
C9 C8 1.403(4) . ?
C15 C14 1.436(4) . ?
C15 C18 1.512(4) . ?
C1 C6 1.425(3) . ?
C1 C2 1.414(4) . ?
C11 C12 1.414(4) . ?
C14 C13 1.399(4) . ?
C6 C7 1.412(4) . ?
C6 C5 1.413(4) . ?
C2 C3 1.366(4) . ?
C8 C7 1.359(4) . ?
C13 C12 1.419(5) . ?
C12 C17 1.511(5) . ?
C18 C20 1.518(5) . ?
C18 C19 1.532(5) . ?
C5 C4 1.354(4) . ?
C3 C4 1.403(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
O1 Ru1 Cl1 88.28(6) . . ?
O1 Ru1 N1 76.98(8) . . ?
O1 Ru1 C16 114.46(10) . . ?
O1 Ru1 C15 88.94(10) . . ?
O1 Ru1 C11 152.44(10) . . ?
O1 Ru1 C14 92.10(10) . . ?
O1 Ru1 C13 119.84(10) . . ?
O1 Ru1 C12 157.30(10) . . ?
N1 Ru1 Cl1 87.45(6) . . ?
N1 Ru1 C16 92.83(9) . . ?
N1 Ru1 C15 114.60(9) . . ?
N1 Ru1 C11 97.93(10) . . ?
N1 Ru1 C14 151.99(10) . . ?
N1 Ru1 C13 163.18(11) . . ?
N1 Ru1 C12 125.72(10) . . ?
C16 Ru1 Cl1 156.73(8) . . ?
C16 Ru1 C15 37.56(11) . . ?
C16 Ru1 C11 38.13(11) . . ?
C16 Ru1 C14 68.05(11) . . ?
C16 Ru1 C13 80.68(11) . . ?
C16 Ru1 C12 68.53(11) . . ?
C15 Ru1 Cl1 156.49(8) . . ?
C15 Ru1 C13 68.88(12) . . ?
C15 Ru1 C12 81.32(11) . . ?
C11 Ru1 Cl1 118.81(8) . . ?
C11 Ru1 C15 68.31(11) . . ?
C11 Ru1 C13 67.44(11) . . ?
C11 Ru1 C12 37.43(11) . . ?
C14 Ru1 Cl1 118.32(8) . . ?
C14 Ru1 C15 38.48(10) . . ?
C14 Ru1 C11 79.82(11) . . ?
C14 Ru1 C13 37.39(12) . . ?
C14 Ru1 C12 67.61(12) . . ?
C13 Ru1 Cl1 92.47(9) . . ?
C13 Ru1 C12 37.46(12) . . ?
C12 Ru1 Cl1 92.53(8) . . ?
C10 O1 Ru1 116.03(17) . . ?
C9 N1 Ru1 112.76(17) . . ?
C9 N1 C1 119.1(2) . . ?
C1 N1 Ru1 127.53(16) . . ?
C15 C16 Ru1 72.00(17) . . ?
C15 C16 C11 120.7(3) . . ?
C11 C16 Ru1 71.39(16) . . ?
N1 C9 C10 115.3(2) . . ?
N1 C9 C8 122.8(3) . . ?
C8 C9 C10 121.9(2) . . ?
C16 C15 Ru1 70.44(17) . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 C18 123.7(3) . . ?
C14 C15 Ru1 70.13(16) . . ?
C14 C15 C18 118.7(3) . . ?
C18 C15 Ru1 129.0(2) . . ?
N1 C1 C6 120.2(2) . . ?
N1 C1 C2 120.7(2) . . ?
C2 C1 C6 119.0(2) . . ?
C16 C11 Ru1 70.48(16) . . ?
C12 C11 Ru1 73.03(17) . . ?
C12 C11 C16 121.6(3) . . ?
C15 C14 Ru1 71.38(16) . . ?
C13 C14 Ru1 72.17(16) . . ?
C13 C14 C15 121.8(3) . . ?
C7 C6 C1 118.5(3) . . ?
C7 C6 C5 122.7(3) . . ?
C5 C6 C1 118.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
O1 C10 C9 115.0(2) . . ?
O2 C10 O1 125.4(3) . . ?
O2 C10 C9 119.6(3) . . ?
C7 C8 C9 119.6(3) . . ?
C14 C13 Ru1 70.44(16) . . ?
C14 C13 C12 120.5(3) . . ?
C12 C13 Ru1 72.48(16) . . ?
C11 C12 Ru1 69.54(16) . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C17 121.5(3) . . ?
C13 C12 Ru1 70.05(16) . . ?
C13 C12 C17 120.5(3) . . ?
C17 C12 Ru1 129.6(2) . . ?
C8 C7 C6 119.3(2) . . ?
C15 C18 C20 114.7(3) . . ?
C15 C18 C19 108.6(3) . . ?
C20 C18 C19 110.9(3) . . ?
C4 C5 C6 120.6(3) . . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 120.5(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 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.881
