# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sd_ppm_hs37_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2463264'
loop_
_audit_author_name
_audit_author_address
'BEATRIZ GIL HERNANDEZ'
;UNIVERSIDAD DE LA LAGUNA
Spain
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_sd_ppm_hs37_a_pl    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       8.06 Check 
RESPONSE: this weight corresponds to eight hydrogen atoms from four 
crystallization water molecules which were located but not situated
 since they are located in a mirror-symmetry
 position, leading to unreasonable positions in the hydrogen bonding 
network. Nevertheless, they have been included in the UNIT card 
to the correct calculation of the sum formula.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H32 Cl8 N4 O4 Ru'
_chemical_formula_weight         609.02

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.888(2)
_cell_length_b                   7.1684(13)
_cell_length_c                   16.592(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.690(15)
_cell_angle_gamma                90
_cell_volume                     1054.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    289(2)
_cell_measurement_reflns_used    11262
_cell_measurement_theta_min      2.523
_cell_measurement_theta_max      27.5345

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.775
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      289(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9714
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.655
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1318
_reflns_number_gt                1276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+4.8128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1318
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3925(6) 0.4408(10) 0.2550(4) 0.0437(18) Uani 0.5 1 d . . P A -1
H1A H 0.417245 0.322146 0.264309 0.065 Uiso 0.5 1 calc R U P A -1
H1B H 0.292595 0.452569 0.252424 0.065 Uiso 0.5 1 calc R U P A -1
H1C H 0.432742 0.511732 0.294761 0.065 Uiso 0.5 1 calc R U P A -1
Ru1 Ru 0.500000 0.500000 0.500000 0.02077(18) Uani 1 4 d S T P . .
Cl1 Cl 0.64034(9) 0.73484(13) 0.57145(5) 0.0384(2) Uani 1 1 d . . . . .
N2 N 0.8378(5) 0.500000 0.0953(3) 0.0371(9) Uani 1 2 d S T P A .
H2A H 0.879193 0.555515 0.139324 0.056 Uiso 0.5 1 calc R U P . .
H2B H 0.863239 0.561489 0.051634 0.056 Uiso 0.5 1 calc R U P . .
H2C H 0.870808 0.382995 0.093240 0.056 Uiso 0.5 1 calc R U P . .
C1 C 0.4496(6) 0.500000 0.1785(3) 0.0358(10) Uani 1 2 d S T P . .
H1D H 0.412964 0.624859 0.166093 0.043 Uiso 0.5 1 calc R U P A .
H1E H 0.409185 0.417739 0.136016 0.043 Uiso 0.5 1 calc R U P . .
Cl2 Cl 0.67709(13) 0.500000 0.39935(7) 0.0436(4) Uani 1 2 d S T P . .
C2 C 0.6180(6) 0.500000 0.1782(3) 0.0518(17) Uani 1 2 d S T P A .
H2D H 0.656658 0.609214 0.207205 0.062 Uiso 0.5 1 calc R U P . .
H2E H 0.656657 0.390786 0.207205 0.062 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.46792(14) 0.000000 0.23319(8) 0.0418(3) Uani 1 2 d S T P . .
C3 C 0.6747(6) 0.500000 0.0982(4) 0.062(2) Uani 1 2 d S T P . .
H3A H 0.635199 0.609061 0.069469 0.074 Uiso 0.5 1 calc R U P A .
H3B H 0.635199 0.390939 0.069469 0.074 Uiso 0.5 1 calc R U P . .
O1W O 0.4491(6) 0.0917(9) 0.0542(3) 0.1090(18) Uani 1 1 d . . . B -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.029(3) 0.066(5) 0.037(3) -0.001(3) 0.007(2) 0.001(3)
Ru1 0.0187(3) 0.0231(3) 0.0203(3) 0.000 0.00015(16) 0.000
Cl1 0.0346(4) 0.0344(4) 0.0449(5) -0.0102(3) -0.0087(3) -0.0045(3)
N2 0.032(2) 0.047(3) 0.033(2) 0.000 0.0054(17) 0.000
C1 0.030(2) 0.039(3) 0.039(3) 0.000 0.0047(19) 0.000
Cl2 0.0263(6) 0.0783(10) 0.0270(6) 0.000 0.0076(4) 0.000
C2 0.026(2) 0.098(5) 0.031(3) 0.000 0.0040(19) 0.000
Cl3 0.0345(6) 0.0600(8) 0.0308(6) 0.000 0.0005(4) 0.000
C3 0.027(3) 0.115(7) 0.043(3) 0.000 0.004(2) 0.000
O1W 0.104(4) 0.112(4) 0.110(4) -0.007(3) 0.004(3) 0.004(3)

_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
N1 C1 1.460(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
Ru1 Cl2 2.3674(12) 5_666 ?
Ru1 Cl2 2.3674(12) . ?
Ru1 Cl1 2.3675(9) . ?
Ru1 Cl1 2.3675(9) 5_666 ?
Ru1 Cl1 2.3675(9) 2_656 ?
Ru1 Cl1 2.3675(9) 6_565 ?
N2 C3 1.453(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2A 0.89(4) 6_565 ?
N2 H2B 0.89(4) 6_565 ?
N2 H2C 0.890(3) 6_565 ?
C1 C2 1.497(7) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 H1D 0.9700 6_565 ?
C1 H1E 0.9700 6_565 ?
C2 C3 1.450(8) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Cl2 Ru1 Cl2 180.0 5_666 . ?
Cl2 Ru1 Cl1 89.97(3) 5_666 . ?
Cl2 Ru1 Cl1 90.03(3) . . ?
Cl2 Ru1 Cl1 90.03(3) 5_666 5_666 ?
Cl2 Ru1 Cl1 89.97(3) . 5_666 ?
Cl1 Ru1 Cl1 180.0 . 5_666 ?
Cl2 Ru1 Cl1 90.03(3) 5_666 2_656 ?
Cl2 Ru1 Cl1 89.97(3) . 2_656 ?
Cl1 Ru1 Cl1 89.36(5) . 2_656 ?
Cl1 Ru1 Cl1 90.64(5) 5_666 2_656 ?
Cl2 Ru1 Cl1 89.97(3) 5_666 6_565 ?
Cl2 Ru1 Cl1 90.03(3) . 6_565 ?
Cl1 Ru1 Cl1 90.64(5) . 6_565 ?
Cl1 Ru1 Cl1 89.36(5) 5_666 6_565 ?
Cl1 Ru1 Cl1 180.00(4) 2_656 6_565 ?
C3 N2 H2A 109.5 . . ?
C3 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C3 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 N2 H2A 109.5(9) . 6_565 ?
H2A N2 H2A 53.1 . 6_565 ?
H2B N2 H2A 140.9 . 6_565 ?
H2C N2 H2A 59.4 . 6_565 ?
C3 N2 H2B 109.5(10) . 6_565 ?
H2A N2 H2B 140.9 . 6_565 ?
H2B N2 H2B 59.4 . 6_565 ?
H2C N2 H2B 53.1 . 6_565 ?
H2A N2 H2B 109.5 6_565 6_565 ?
C3 N2 H2C 109.47(6) . 6_565 ?
H2A N2 H2C 59.4 . 6_565 ?
H2B N2 H2C 53.1 . 6_565 ?
H2C N2 H2C 140.9 . 6_565 ?
H2A N2 H2C 109.5 6_565 6_565 ?
H2B N2 H2C 109.5 6_565 6_565 ?
N1 C1 C2 114.0(5) . . ?
N1 C1 H1D 108.8 . . ?
C2 C1 H1D 108.8 . . ?
N1 C1 H1E 108.8 . . ?
C2 C1 H1E 108.8 . . ?
H1D C1 H1E 107.7 . . ?
N1 C1 H1D 77.6(3) . 6_565 ?
C2 C1 H1D 108.76(7) . 6_565 ?
H1D C1 H1D 134.7 . 6_565 ?
H1E C1 H1D 35.0 . 6_565 ?
N1 C1 H1E 132.4(3) . 6_565 ?
C2 C1 H1E 108.8(2) . 6_565 ?
H1D C1 H1E 35.0 . 6_565 ?
H1E C1 H1E 74.9 . 6_565 ?
H1D C1 H1E 107.7 6_565 6_565 ?
C3 C2 C1 114.2(5) . . ?
C3 C2 H2D 108.7 . . ?
C1 C2 H2D 108.7 . . ?
C3 C2 H2E 108.7 . . ?
C1 C2 H2E 108.7 . . ?
H2D C2 H2E 107.6 . . ?
C2 C3 N2 115.9(5) . . ?
C2 C3 H3A 108.3 . . ?
N2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
N2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?

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
N1 C1 C2 C3 161.5(3) . . . . ?
C1 C2 C3 N2 180.000(0) . . . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.123

_shelx_res_file                  
;
TITL SD_PPM_HS37_a.res in C2/c New:I2/m
    sd_ppm_hs37_a_pl.res
    created by SHELXL-2018/3 at 12:37:04 on 20-Dec-2024
CELL 0.71073 8.888 7.1684 16.592 90 93.69 90
ZERR 2 0.002 0.0013 0.004 0 0.015 0
LATT 2
SYMM -X,+Y,-Z
SFAC C H Cl N O Ru
UNIT 12 64 16 8 8 2
L.S. 50
PLAN  4
TEMP 16
CONF
LIST 4
BOND $H
HTAB
MORE -1
fmap 2
acta
OMIT 2 0 2
OMIT 0 1 1
OMIT 0 0 2
OMIT -1 0 1
OMIT 1 0 1
WGHT    0.064800    4.812800
FVAR       0.55571
PART -1
N1    4    0.392475    0.440840    0.254956    10.50000    0.02886    0.06568 =
         0.03711   -0.00118    0.00745    0.00085
AFIX 137
H1A   2    0.417245    0.322146    0.264309    10.50000   -1.50000
H1B   2    0.292595    0.452569    0.252424    10.50000   -1.50000
H1C   2    0.432742    0.511732    0.294761    10.50000   -1.50000
AFIX   0

PART 0
RU1   6    0.500000    0.500000    0.500000    10.25000    0.01873    0.02311 =
         0.02033    0.00000    0.00015    0.00000
CL1   3    0.640335    0.734843    0.571454    11.00000    0.03459    0.03439 =
         0.04492   -0.01020   -0.00865   -0.00450

N2    4    0.837791    0.500000    0.095327    10.50000    0.03197    0.04656 =
         0.03334    0.00000    0.00537    0.00000
AFIX 137
H2A   2    0.879193    0.555515    0.139324    10.50000   -1.50000
H2B   2    0.863239    0.561489    0.051634    10.50000   -1.50000
H2C   2    0.870808    0.382995    0.093240    10.50000   -1.50000
AFIX   0
C1    1    0.449614    0.500000    0.178491    10.50000    0.02960    0.03873 =
         0.03931    0.00000    0.00474    0.00000
AFIX  23
H1D   2    0.412964    0.624859    0.166093    10.50000   -1.20000
H1E   2    0.409185    0.417739    0.136016    10.50000   -1.20000
AFIX   0

CL2   3    0.677091    0.500000    0.399349    10.50000    0.02631    0.07831 =
         0.02696    0.00000    0.00764    0.00000
C2    1    0.618002    0.500000    0.178224    10.50000    0.02594    0.09833 =
         0.03127    0.00000    0.00405    0.00000
AFIX  23
H2D   2    0.656658    0.609214    0.207205    10.50000   -1.20000
H2E   2    0.656657    0.390786    0.207205    10.50000   -1.20000
AFIX   0

CL3   3    0.467917    0.000000    0.233188    10.50000    0.03447    0.06003 =
         0.03084    0.00000    0.00052    0.00000
C3    1    0.674734    0.500000    0.098236    10.50000    0.02703    0.11544 =
         0.04283    0.00000    0.00380    0.00000
AFIX  23
H3A   2    0.635199    0.609061    0.069469    10.50000   -1.20000
H3B   2    0.635199    0.390939    0.069469    10.50000   -1.20000
AFIX   0

PART -1
O1W   5    0.449094    0.091654    0.054227    11.00000    0.10418    0.11186 =
         0.11047   -0.00696    0.00382    0.00369
REM <hkl>
REM D:/Sandeep/Nuevacarpeta/SDPPMHS37/FIN_nuevo grupo espacial I3m/SD_PPM_=
REM =HS37_a_pl.hkl
REM </hkl>
HKLF 4 1 0 0 0.5 0 -1 0 1 0 0.5




REM  SD_PPM_HS37_a.res in C2/c New:I2/m
REM wR2 = 0.1110, GooF = S = 1.105, Restrained GooF = 1.105 for all data
REM R1 = 0.0378 for 1276 Fo > 4sig(Fo) and 0.0391 for all 1318 data
REM 70 parameters refined using 0 restraints

END

WGHT      0.0576      5.1121

REM Instructions for potential hydrogen bonds
HTAB N1 Cl3
EQIV $4 -x+1/2, -y+1/2, -z+1/2
HTAB N1 Cl3_$4
EQIV $2 -x+1, y, -z+1
HTAB N1 Cl1_$2
HTAB N1 Cl2
EQIV $5 -x+3/2, -y+1/2, -z+1/2
HTAB N2 Cl3_$5
EQIV $6 -x+3/2, -y+3/2, -z+1/2
HTAB N2 Cl1_$6
EQIV $7 x+1/2, -y+3/2, z-1/2
HTAB N2 Cl1_$7
EQIV $8 x+1/2, y-1/2, z-1/2
HTAB N2 Cl1_$8
EQIV $9 -x+3/2, y-1/2, -z+1/2
HTAB N2 Cl1_$9
HTAB N2 Cl2_$5
EQIV $10 x-1/2, -y+3/2, z-1/2
HTAB C1 Cl1_$10
EQIV $11 x, y+1, z
HTAB C1 Cl3_$11
EQIV $12 x-1/2, y-1/2, z-1/2
HTAB C1 Cl1_$12

REM Highest difference peak  0.574,  deepest hole -1.111,  1-sigma level  0.123
Q1    1   0.5000  0.0000  0.0000  10.25000  0.05    0.57
Q2    1   0.3272  0.0000  0.0439  10.50000  0.05    0.53
Q3    1   0.6048  0.6786  0.6017  11.00000  0.05    0.53
Q4    1   0.6871  0.4108  0.1243  11.00000  0.05    0.39
;
_shelx_res_checksum              78465
####################################################################### 
# 
# 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_SD_PPM_HS38_a
_database_code_depnum_ccdc_archive 'CCDC 2463265'
loop_
_audit_author_name
_audit_author_address
'BEATRIZ GIL HERNANDEZ'
;UNIVERSIDAD DE LA LAGUNA
Spain
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_SD_PPM_HS38_a       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: O1W is a the oxygen atom of a crystallization water molecule whose 
hydrogen atoms were located but not situated since they lay in a mirror-symmetry
position, leading to unreasonable positions in the hydrogen bonding 
network. Nevertheless, they have been included in the UNIT 
card to the correct calculation of the sum formula.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H32 Cl8 N4 O2 Ru'
_chemical_formula_weight         601.04

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4977(13)
_cell_length_b                   9.2251(16)
_cell_length_c                   9.8296(17)
_cell_angle_alpha                111.591(5)
_cell_angle_beta                 109.533(5)
_cell_angle_gamma                94.300(5)
_cell_volume                     580.39(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    8633
_cell_measurement_theta_min      2.615
_cell_measurement_theta_max      27.521

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10518
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.647
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2644
_reflns_number_gt                2503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+0.2448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2644
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.500000 1.000000 0.500000 0.02320(6) Uani 1 2 d S . P . .
Cl1 Cl 0.32304(6) 0.92758(5) 0.63480(5) 0.03340(9) Uani 1 1 d . . . . .
O1W O 0.5608(2) 0.40401(17) 0.41610(17) 0.0490(3) Uani 1 1 d . . . A -1
N1 N 0.8848(3) 0.76784(19) 0.2912(2) 0.0465(4) Uani 1 1 d . . . . .
H1A H 1.004336 0.808342 0.305052 0.070 Uiso 1 1 calc R U . . .
H1B H 0.848653 0.838229 0.361326 0.070 Uiso 1 1 calc R U . . .
H1C H 0.802995 0.746917 0.193181 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8879(3) 0.4786(2) 0.1777(2) 0.0363(4) Uani 1 1 d . . . . .
H2B H 0.994163 0.507848 0.150655 0.044 Uiso 1 1 calc R U . . .
H2A H 0.767641 0.448605 0.085700 0.044 Uiso 1 1 calc R U . . .
C3 C 0.9152(3) 0.3383(2) 0.2220(2) 0.0412(4) Uani 1 1 d . . . . .
H3A H 1.043456 0.366081 0.304980 0.049 Uiso 1 1 calc R U . . .
H3B H 0.821240 0.323320 0.266387 0.049 Uiso 1 1 calc R U . . .
Cl4 Cl 0.35776(7) 0.25436(6) 0.06040(6) 0.04236(11) Uani 1 1 d . . . . .
C1 C 0.8822(3) 0.6182(2) 0.3146(2) 0.0431(4) Uani 1 1 d . . . . .
H1D H 0.765575 0.592325 0.331200 0.052 Uiso 1 1 calc R U . . .
H1E H 0.993023 0.635860 0.409871 0.052 Uiso 1 1 calc R U . . .
Cl3 Cl 0.38302(7) 0.73444(5) 0.29878(5) 0.03773(10) Uani 1 1 d . . . . .
Cl2 Cl 0.22432(6) 1.07579(5) 0.36467(5) 0.03583(10) Uani 1 1 d . . . . .
N2 N 0.6966(2) 0.11754(18) -0.03489(17) 0.0363(3) Uani 1 1 d . . . . .
H2C H 0.611694 0.152806 0.007386 0.054 Uiso 1 1 calc R U . . .
H2D H 0.670321 0.011098 -0.075973 0.054 Uiso 1 1 calc R U . . .
H2E H 0.688097 0.150094 -0.111107 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8946(3) 0.1815(2) 0.0893(2) 0.0467(5) Uani 1 1 d . . . . .
H4A H 0.984861 0.195897 0.041538 0.056 Uiso 1 1 calc R U . . .
H4B H 0.929237 0.104005 0.132892 0.056 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.02048(9) 0.02365(9) 0.02242(9) 0.00935(7) 0.00540(6) 0.00362(6)
Cl1 0.0318(2) 0.0365(2) 0.0342(2) 0.01616(17) 0.01465(16) 0.00488(16)
O1W 0.0623(9) 0.0396(7) 0.0470(8) 0.0159(6) 0.0256(7) 0.0147(7)
N1 0.0509(10) 0.0297(8) 0.0471(9) 0.0131(7) 0.0090(8) 0.0070(7)
C2 0.0389(9) 0.0313(8) 0.0336(9) 0.0115(7) 0.0117(7) 0.0030(7)
C3 0.0403(10) 0.0350(9) 0.0333(9) 0.0113(7) 0.0003(7) 0.0079(8)
Cl4 0.0395(2) 0.0461(2) 0.0401(2) 0.0155(2) 0.01609(19) 0.01249(19)
C1 0.0560(12) 0.0328(9) 0.0420(10) 0.0152(8) 0.0219(9) 0.0082(8)
Cl3 0.0468(2) 0.02554(19) 0.0298(2) 0.00607(16) 0.00951(17) 0.00140(17)
Cl2 0.0290(2) 0.0442(2) 0.0358(2) 0.02090(18) 0.00816(16) 0.01527(17)
N2 0.0344(8) 0.0350(8) 0.0322(7) 0.0085(6) 0.0112(6) 0.0058(6)
C4 0.0331(9) 0.0383(10) 0.0494(11) 0.0092(9) 0.0028(8) 0.0124(8)

_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 2.3650(5) 2_676 ?
Ru1 Cl2 2.3650(5) . ?
Ru1 Cl3 2.3738(5) . ?
Ru1 Cl3 2.3738(5) 2_676 ?
Ru1 Cl1 2.3783(5) 2_676 ?
Ru1 Cl1 2.3783(5) . ?
N1 C1 1.480(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C2 C1 1.497(3) . ?
C2 C3 1.517(3) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C3 C4 1.504(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
N2 C4 1.472(2) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
Cl2 Ru1 Cl2 180.00(3) 2_676 . ?
Cl2 Ru1 Cl3 89.49(2) 2_676 . ?
Cl2 Ru1 Cl3 90.508(19) . . ?
Cl2 Ru1 Cl3 90.509(19) 2_676 2_676 ?
Cl2 Ru1 Cl3 89.492(19) . 2_676 ?
Cl3 Ru1 Cl3 180.00(2) . 2_676 ?
Cl2 Ru1 Cl1 88.609(19) 2_676 2_676 ?
Cl2 Ru1 Cl1 91.391(19) . 2_676 ?
Cl3 Ru1 Cl1 91.130(19) . 2_676 ?
Cl3 Ru1 Cl1 88.870(19) 2_676 2_676 ?
Cl2 Ru1 Cl1 91.391(19) 2_676 . ?
Cl2 Ru1 Cl1 88.609(19) . . ?
Cl3 Ru1 Cl1 88.870(19) . . ?
Cl3 Ru1 Cl1 91.129(19) 2_676 . ?
Cl1 Ru1 Cl1 180.0 2_676 . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 C2 C3 109.69(15) . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
H2B C2 H2A 108.2 . . ?
C4 C3 C2 116.07(17) . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N1 C1 C2 113.49(16) . . ?
N1 C1 H1D 108.9 . . ?
C2 C1 H1D 108.9 . . ?
N1 C1 H1E 108.9 . . ?
C2 C1 H1E 108.9 . . ?
H1D C1 H1E 107.7 . . ?
C4 N2 H2C 109.5 . . ?
C4 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C4 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
N2 C4 C3 112.94(15) . . ?
N2 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?

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
C1 C2 C3 C4 171.35(17) . . . . ?
C3 C2 C1 N1 171.58(17) . . . . ?
C2 C3 C4 N2 -65.2(2) . . . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.053

_shelx_res_file                  
;
TITL SD_PPM_HS38_a.res in P-1
    SD_PPM_HS38_a.res
    created by SHELXL-2019/3 at 18:43:44 on 18-Dec-2024
CELL 0.71073 7.4977 9.2251 9.8296 111.591 109.533 94.3
ZERR 1 0.0013 0.0016 0.0017 0.005 0.005 0.005
LATT 1
SFAC C H Cl N Ru O
UNIT 8 32 8 4 1 2
L.S. 30
PLAN  9
TEMP 25.85
CONF
LIST 4
BOND
fmap 2
acta
MORE -1
BOND $H
HTAB
OMIT 0 1 0
OMIT 1 0 0
OMIT 0 -1 1
OMIT 0 0 1
OMIT -1 0 1
WGHT    0.020000    0.244800
FVAR       1.19816
RU1   5    0.500000    1.000000    0.500000    10.50000    0.02048    0.02365 =
         0.02242    0.00935    0.00540    0.00362
CL1   3    0.323039    0.927584    0.634800    11.00000    0.03182    0.03650 =
         0.03419    0.01616    0.01465    0.00488
PART -1
O1W   6    0.560791    0.404013    0.416097    11.00000    0.06232    0.03958 =
         0.04704    0.01586    0.02556    0.01470

PART 0
N1    4    0.884806    0.767841    0.291208    11.00000    0.05089    0.02972 =
         0.04708    0.01307    0.00903    0.00704
AFIX 137
H1A   2    1.004336    0.808342    0.305052    11.00000   -1.50000
H1B   2    0.848653    0.838229    0.361326    11.00000   -1.50000
H1C   2    0.802995    0.746917    0.193181    11.00000   -1.50000
AFIX   0
C2    1    0.887901    0.478590    0.177734    11.00000    0.03892    0.03128 =
         0.03363    0.01149    0.01172    0.00299
AFIX  23
H2B   2    0.994163    0.507848    0.150655    11.00000   -1.20000
H2A   2    0.767641    0.448605    0.085700    11.00000   -1.20000
AFIX   0
C3    1    0.915165    0.338305    0.221983    11.00000    0.04029    0.03503 =
         0.03335    0.01125    0.00027    0.00785
AFIX  23
H3A   2    1.043456    0.366081    0.304980    11.00000   -1.20000
H3B   2    0.821240    0.323320    0.266387    11.00000   -1.20000
AFIX   0

CL4   3    0.357755    0.254358    0.060402    11.00000    0.03952    0.04609 =
         0.04008    0.01551    0.01609    0.01249
C1    1    0.882202    0.618188    0.314605    11.00000    0.05601    0.03280 =
         0.04199    0.01517    0.02186    0.00817
AFIX  23
H1D   2    0.765575    0.592325    0.331200    11.00000   -1.20000
H1E   2    0.993023    0.635860    0.409871    11.00000   -1.20000
AFIX   0

CL3   3    0.383016    0.734437    0.298777    11.00000    0.04683    0.02554 =
         0.02977    0.00607    0.00951    0.00140
CL2   3    0.224316    1.075789    0.364669    11.00000    0.02896    0.04416 =
         0.03578    0.02090    0.00816    0.01527
N2    4    0.696592    0.117543   -0.034886    11.00000    0.03440    0.03502 =
         0.03218    0.00849    0.01117    0.00576
AFIX 137
H2C   2    0.611694    0.152806    0.007386    11.00000   -1.50000
H2D   2    0.670321    0.011098   -0.075973    11.00000   -1.50000
H2E   2    0.688097    0.150094   -0.111107    11.00000   -1.50000
AFIX   0
C4    1    0.894563    0.181454    0.089253    11.00000    0.03308    0.03834 =
         0.04945    0.00924    0.00285    0.01239
AFIX  23
H4A   2    0.984861    0.195897    0.041538    11.00000   -1.20000
H4B   2    0.929237    0.104005    0.132892    11.00000   -1.20000
REM <hkl>
REM D:/Sandeep/Nuevacarpeta/SDPPMH38/SD_PPM_HS38_a.hkl
REM </hkl>
AFIX   0
HKLF 4




REM  SD_PPM_HS38_a.res in P-1
REM wR2 = 0.0488, GooF = S = 1.151, Restrained GooF = 1.151 for all data
REM R1 = 0.0183 for 2503 Fo > 4sig(Fo) and 0.0205 for all 2644 data
REM 108 parameters refined using 0 restraints

END

WGHT      0.0193      0.2526

REM Instructions for potential hydrogen bonds
EQIV $2 x+1, y, z
HTAB N1 Cl3_$2
HTAB N1 Cl2_$2
EQIV $1 -x+1, -y+2, -z+1
HTAB N1 Cl1_$1
HTAB N1 Cl2_$1
EQIV $3 -x+1, -y+1, -z
HTAB N1 Cl4_$3
HTAB N2 Cl4
EQIV $4 -x+1, -y, -z
HTAB N2 Cl4_$4
HTAB N2 Cl3_$3
HTAB N2 Cl2_$3
HTAB C4 Cl4_$2
EQIV $5 x+1, y-1, z
HTAB C4 Cl2_$5

REM Highest difference peak  0.448,  deepest hole -0.359,  1-sigma level  0.053
Q1    1   0.4891  0.3641  0.3055  11.00000  0.05    0.45
Q2    1   0.5815  0.3232  0.4334  11.00000  0.05    0.36
Q3    1   0.4424  0.3779  0.4038  11.00000  0.05    0.34
Q4    1   0.5000  0.5000  0.5000  10.50000  0.05    0.33
Q5    1   0.8843  0.2601  0.1452  11.00000  0.05    0.23
Q6    1   0.8573  0.0770  0.1377  11.00000  0.05    0.22
Q7    1   1.0600  0.6753  0.3770  11.00000  0.05    0.20
Q8    1   0.8931  0.5576  0.2427  11.00000  0.05    0.20
Q9    1   0.7921  0.1554  0.0380  11.00000  0.05    0.18
;
_shelx_res_checksum              38341
####################################################################### 
# 
# 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_sd_ppm_hs36_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2463266'
loop_
_audit_author_name
_audit_author_address
'BEATRIZ GIL HERNANDEZ'
;UNIVERSIDAD DE LA LAGUNA
Spain
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_sd_ppm_hs36_a_pl    
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: O1W is a the oxygen atom of a crystallization water molecule whose 
hydrogen atoms were located but not situated since they lay in a mirror-symmetry
position, leading to unreasonable positions in the hydrogen bonding 
network. Nevertheless, they have been included in the UNIT 
card to the correct calculation of the sum formula.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H22 Cl7 N4 O Ru'
_chemical_formula_weight         491.47

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0705(19)
_cell_length_b                   10.021(3)
_cell_length_c                   10.374(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.593(7)
_cell_angle_gamma                90
_cell_volume                     838.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    15729
_cell_measurement_theta_min      2.515
_cell_measurement_theta_max      27.513

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15509
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2031
_reflns_number_gt                1835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.4407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2031
_refine_ls_number_parameters     90
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.50557(3) 0.250000 0.25459(2) 0.02054(10) Uani 1 2 d S T P . .
Cl1 Cl 0.50966(8) 0.01379(7) 0.25355(6) 0.03678(17) Uani 1 1 d . . . . .
N1 N 0.7717(3) 0.0280(3) 0.5245(3) 0.0500(7) Uani 1 1 d . . . . .
H1N1 H 0.783188 0.089648 0.585721 0.075 Uiso 1 1 calc R U . . .
H2N1 H 0.691158 -0.028231 0.545791 0.075 Uiso 1 1 calc R U . . .
H3N1 H 0.746096 0.067452 0.450016 0.075 Uiso 1 1 calc R U . . .
C1 C 0.9287(4) -0.0462(4) 0.5111(4) 0.0557(10) Uani 1 1 d . . . . .
H1A H 0.919140 -0.107878 0.439292 0.067 Uiso 1 1 calc R U . . .
H1B H 0.949439 -0.097898 0.588659 0.067 Uiso 1 1 calc R U . . .
Cl2 Cl 0.21522(10) 0.250000 0.22177(9) 0.0312(2) Uani 1 2 d S T P . .
N2 N 0.7680(3) -0.0113(3) -0.0039(3) 0.0491(7) Uani 1 1 d . . . . .
H1N2 H 0.755071 -0.019527 -0.088791 0.074 Uiso 1 1 calc R U . . .
H2N2 H 0.691623 0.044225 0.026450 0.074 Uiso 1 1 calc R U . . .
H3N2 H 0.756769 -0.090831 0.033211 0.074 Uiso 1 1 calc R U . . .
Cl3 Cl 0.54357(11) 0.250000 0.02883(8) 0.02899(19) Uani 1 2 d S T P . .
C2 C 0.9330(4) 0.0417(3) 0.0250(4) 0.0470(8) Uani 1 1 d . . . . .
H2D H 0.946297 0.049845 0.117690 0.056 Uiso 1 1 calc R U . . .
H2E H 0.942088 0.130368 -0.011784 0.056 Uiso 1 1 calc R U . . .
O1W O 0.7764(4) -0.250000 0.1651(4) 0.0683(11) Uani 1 2 d S T P . .
Cl4 Cl 0.79591(10) 0.250000 0.28876(9) 0.0381(2) Uani 1 2 d S T P . .
Cl5 Cl 0.46262(11) 0.250000 0.48116(8) 0.0333(2) Uani 1 2 d S T P . .
Cl6 Cl 1.13147(16) -0.250000 0.26626(13) 0.0936(7) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01628(15) 0.02522(16) 0.02013(15) 0.000 0.00100(10) 0.000
Cl1 0.0471(4) 0.0267(3) 0.0366(4) 0.0033(2) 0.0078(3) 0.0052(2)
N1 0.0227(11) 0.082(2) 0.0457(14) 0.0219(14) 0.0037(10) 0.0027(12)
C1 0.0249(14) 0.074(2) 0.069(2) 0.029(2) 0.0088(14) 0.0041(15)
Cl2 0.0166(3) 0.0432(5) 0.0339(4) 0.000 0.0004(3) 0.000
N2 0.0253(11) 0.0573(17) 0.0646(17) -0.0249(14) -0.0025(11) 0.0050(11)
Cl3 0.0297(4) 0.0358(5) 0.0215(4) 0.000 0.0025(3) 0.000
C2 0.0318(14) 0.0433(17) 0.066(2) -0.0180(16) 0.0012(14) 0.0015(13)
O1W 0.0436(19) 0.073(3) 0.088(3) 0.000 -0.0121(19) 0.000
Cl4 0.0170(4) 0.0646(7) 0.0328(4) 0.000 -0.0003(3) 0.000
Cl5 0.0299(4) 0.0480(5) 0.0220(4) 0.000 0.0024(3) 0.000
Cl6 0.0386(6) 0.198(2) 0.0442(7) 0.000 -0.0078(5) 0.000

_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 2.3644(10) . ?
Ru1 Cl3 2.3652(11) . ?
Ru1 Cl4 2.3662(10) . ?
Ru1 Cl1 2.3673(10) 4_565 ?
Ru1 Cl1 2.3673(10) . ?
Ru1 Cl5 2.3795(11) . ?
N1 C1 1.478(4) . ?
N1 H1N1 0.8900 . ?
N1 H2N1 0.8900 . ?
N1 H3N1 0.8900 . ?
C1 C1 1.497(7) 3_756 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C2 1.462(4) . ?
N2 H1N2 0.8900 . ?
N2 H2N2 0.8900 . ?
N2 H3N2 0.8900 . ?
C2 C2 1.465(6) 3_755 ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?

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
Cl2 Ru1 Cl3 89.76(3) . . ?
Cl2 Ru1 Cl4 179.66(3) . . ?
Cl3 Ru1 Cl4 90.57(3) . . ?
Cl2 Ru1 Cl1 90.755(17) . 4_565 ?
Cl3 Ru1 Cl1 89.631(16) . 4_565 ?
Cl4 Ru1 Cl1 89.247(17) . 4_565 ?
Cl2 Ru1 Cl1 90.755(17) . . ?
Cl3 Ru1 Cl1 89.631(16) . . ?
Cl4 Ru1 Cl1 89.247(17) . . ?
Cl1 Ru1 Cl1 178.32(3) 4_565 . ?
Cl2 Ru1 Cl5 89.31(3) . . ?
Cl3 Ru1 Cl5 179.07(3) . . ?
Cl4 Ru1 Cl5 90.35(3) . . ?
Cl1 Ru1 Cl5 90.381(16) 4_565 . ?
Cl1 Ru1 Cl5 90.382(16) . . ?
C1 N1 H1N1 109.5 . . ?
C1 N1 H2N1 109.5 . . ?
H1N1 N1 H2N1 109.5 . . ?
C1 N1 H3N1 109.5 . . ?
H1N1 N1 H3N1 109.5 . . ?
H2N1 N1 H3N1 109.5 . . ?
N1 C1 C1 111.3(4) . 3_756 ?
N1 C1 H1A 109.4 . . ?
C1 C1 H1A 109.4 3_756 . ?
N1 C1 H1B 109.4 . . ?
C1 C1 H1B 109.4 3_756 . ?
H1A C1 H1B 108.0 . . ?
C2 N2 H1N2 109.5 . . ?
C2 N2 H2N2 109.5 . . ?
H1N2 N2 H2N2 109.5 . . ?
C2 N2 H3N2 109.5 . . ?
H1N2 N2 H3N2 109.5 . . ?
H2N2 N2 H3N2 109.5 . . ?
N2 C2 C2 113.2(3) . 3_755 ?
N2 C2 H2D 108.9 . . ?
C2 C2 H2D 108.9 3_755 . ?
N2 C2 H2E 108.9 . . ?
C2 C2 H2E 108.9 3_755 . ?
H2D C2 H2E 107.7 . . ?

_refine_diff_density_max         0.999
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.108

_shelx_res_file                  
;
TITL SD_PPM_HS36_a.res in P2(1)/c New:P21/m
    sd_ppm_hs36_a_pl.res
    created by SHELXL-2019/3 at 19:21:26 on 18-Dec-2024
CELL 0.71073 8.0705 10.021 10.374 90 90.593 90
ZERR 2 0.0019 0.003 0.003 0 0.007 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H Cl N O Ru
UNIT 8 44 14 8 2 2
L.S. 5
PLAN  15
TEMP 27
CONF
LIST 6
BOND $H
htab
fmap 2
acta
MORE -1
OMIT 0 1 1
OMIT 1 0 0
WGHT    0.032200    1.440700
FVAR       0.69266
RU1   6    0.505571    0.250000    0.254589    10.50000    0.01628    0.02522 =
         0.02013    0.00000    0.00100    0.00000
CL1   3    0.509657    0.013790    0.253553    11.00000    0.04714    0.02674 =
         0.03659    0.00330    0.00778    0.00521
N1    4    0.771676    0.028042    0.524485    11.00000    0.02266    0.08185 =
         0.04570    0.02190    0.00372    0.00275
AFIX 137
H1N1  2    0.783188    0.089648    0.585721    11.00000   -1.50000
H2N1  2    0.691158   -0.028231    0.545791    11.00000   -1.50000
H3N1  2    0.746096    0.067452    0.450016    11.00000   -1.50000
AFIX   0
C1    1    0.928708   -0.046240    0.511079    11.00000    0.02494    0.07368 =
         0.06865    0.02856    0.00878    0.00412
AFIX  23
H1A   2    0.919140   -0.107878    0.439292    11.00000   -1.20000
H1B   2    0.949439   -0.097898    0.588659    11.00000   -1.20000
AFIX   0
CL2   3    0.215224    0.250000    0.221770    10.50000    0.01659    0.04324 =
         0.03386    0.00000    0.00038    0.00000
N2    4    0.767978   -0.011292   -0.003857    11.00000    0.02528    0.05735 =
         0.06461   -0.02491   -0.00245    0.00497
AFIX 137
H1N2  2    0.755071   -0.019527   -0.088791    11.00000   -1.50000
H2N2  2    0.691623    0.044225    0.026450    11.00000   -1.50000
H3N2  2    0.756769   -0.090831    0.033211    11.00000   -1.50000
AFIX   0
CL3   3    0.543567    0.250000    0.028826    10.50000    0.02974    0.03578 =
         0.02150    0.00000    0.00246    0.00000
C2    1    0.933029    0.041702    0.024985    11.00000    0.03175    0.04326 =
         0.06586   -0.01801    0.00123    0.00152
AFIX  23
H2D   2    0.946297    0.049845    0.117690    11.00000   -1.20000
H2E   2    0.942088    0.130368   -0.011784    11.00000   -1.20000
AFIX   0
O1W   5    0.776372   -0.250000    0.165146    10.50000    0.04363    0.07316 =
         0.08790    0.00000   -0.01213    0.00000
CL4   3    0.795907    0.250000    0.288759    10.50000    0.01702    0.06460 =
         0.03280    0.00000   -0.00031    0.00000
CL5   3    0.462621    0.250000    0.481164    10.50000    0.02987    0.04802 =
         0.02202    0.00000    0.00241    0.00000
CL6   3    1.131475   -0.250000    0.266261    10.50000    0.03856    0.19801 =
         0.04419    0.00000   -0.00780    0.00000

REM <hkl>
REM D:/Sandeep/Nuevacarpeta/SDPPMHS36/work/newspacegroup/fin/SD_PPM_HS36_a=
REM =_pl.hkl
REM </hkl>
HKLF 4 1 1 0 0 0 1 0 0 0 0.5




REM  SD_PPM_HS36_a.res in P2(1)/c New:P21/m
REM wR2 = 0.0777, GooF = S = 1.114, Restrained GooF = 1.114 for all data
REM R1 = 0.0271 for 1835 Fo > 4sig(Fo) and 0.0312 for all 2031 data
REM 90 parameters refined using 0 restraints

END

WGHT      0.0292      1.4485

REM Instructions for potential hydrogen bonds
EQIV $2 -x+2, -y, -z+1
HTAB N1 Cl6_$2
EQIV $4 -x+1, -y, -z+1
HTAB N1 Cl1_$4
HTAB N1 Cl5_$4
HTAB N1 Cl1
HTAB N1 Cl4
HTAB N1 Cl5
HTAB C1 Cl6
HTAB C1 Cl2_$4
HTAB C1 Cl4_$2
EQIV $5 -x+1, -y, -z
HTAB N2 Cl1_$5
HTAB N2 Cl2_$5
HTAB N2 Cl1
HTAB N2 Cl3
HTAB N2 Cl3_$5
HTAB N2 O1W
HTAB C2 Cl4
EQIV $3 -x+2, -y, -z
HTAB C2 Cl6_$3

REM Highest difference peak  0.999,  deepest hole -1.261,  1-sigma level  0.108
Q1    1   1.1260 -0.2021  0.2691  11.00000  0.05    1.00
Q2    1   0.9395  0.0006 -0.0574  11.00000  0.05    0.45
Q3    1   0.8024  0.1853  0.2358  11.00000  0.05    0.35
Q4    1   0.8401 -0.2118  0.2221  11.00000  0.05    0.34
Q5    1   0.5446  0.2500  0.1225  10.50000  0.05    0.31
Q6    1   0.7184 -0.2500  0.2593  10.50000  0.05    0.30
Q7    1   0.6574  0.2500  0.4964  10.50000  0.05    0.29
Q8    1   0.7367 -0.1997  0.2478  11.00000  0.05    0.29
Q9    1   0.4318  0.2500  0.3894  10.50000  0.05    0.29
Q10   1   0.1264  0.2500  0.2757  10.50000  0.05    0.28
Q11   1   0.7360 -0.2500 -0.0045  10.50000  0.05    0.28
Q12   1   0.9277  0.0952 -0.1042  11.00000  0.05    0.27
Q13   1   0.8624  0.2500  0.1848  10.50000  0.05    0.27
Q14   1   0.2294  0.2028  0.2940  11.00000  0.05    0.26
Q15   1   0.8574  0.2500  0.5491  10.50000  0.05    0.25
;
_shelx_res_checksum              46150
