# 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 2021

####################################################################### 
# 
# 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_artam2f32hf_150k
_database_code_depnum_ccdc_archive 'CCDC 2050085'
loop_
_audit_author_name
_audit_author_address
'Vladislav Yu. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F H10 N3 O3 Ru, F6 Si'
_chemical_formula_sum            'F7 H10 N3 O3 Ru Si'
_chemical_formula_weight         362.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.2150(5)
_cell_length_b                   7.7578(3)
_cell_length_c                   6.2397(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     930.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3247
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0348 after correction.
The Ratio of minimum to maximum transmission is 0.8002.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.194
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.659
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1370
_reflns_number_total             1406
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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         0.418
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+1.8934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 N2(H2C,H2D,H2E)
;
_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 0.14824(2) 0.750000 0.65153(4) 0.00823(9) Uani 1 2 d S T P . .
Si1 Si 0.40105(4) 0.750000 0.77827(14) 0.00843(17) Uani 1 2 d S T P . .
F5 F 0.34691(10) 0.750000 0.9971(3) 0.0129(4) Uani 1 2 d S T P . .
F1 F 0.19900(10) 0.750000 0.9158(3) 0.0149(4) Uani 1 2 d S T P . .
F4 F 0.45339(10) 0.750000 0.5628(3) 0.0146(4) Uani 1 2 d S T P . .
F2 F 0.35011(7) 0.9034(2) 0.6651(2) 0.0186(3) Uani 1 1 d . . . . .
F3 F 0.44902(7) 0.9027(2) 0.8925(2) 0.0176(3) Uani 1 1 d . . . . .
O2 O 0.21917(8) 0.9365(2) 0.5442(3) 0.0159(4) Uani 1 1 d . . . . .
H2A H 0.256497 0.939018 0.627695 0.024 Uiso 1 1 d GR . . . .
H2B H 0.201227 1.041097 0.559201 0.024 Uiso 1 1 d GR . . . .
O1 O 0.07088(14) 0.750000 0.2561(4) 0.0193(5) Uani 1 2 d S T P . .
N2 N 0.08700(10) 0.5618(3) 0.7859(3) 0.0126(4) Uani 1 1 d . . . . .
H2C H 0.079888 0.476085 0.688781 0.015 Uiso 1 1 calc GR . . . .
H2D H 0.045335 0.607931 0.824888 0.015 Uiso 1 1 calc GR . . . .
H2E H 0.108638 0.517958 0.903652 0.015 Uiso 1 1 calc GR . . . .
N1 N 0.10169(14) 0.750000 0.4121(5) 0.0125(5) Uani 1 2 d S T P . .


_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 F1 1.9160(19) . ?
Ru1 O2 2.0977(17) 7_575 ?
Ru1 O2 2.0977(17) . ?
Ru1 N2 2.0543(19) 7_575 ?
Ru1 N2 2.0543(19) . ?
Ru1 N1 1.741(3) . ?
Si1 F5 1.717(2) . ?
Si1 F4 1.679(2) . ?
Si1 F2 1.6949(16) 7_575 ?
Si1 F2 1.6950(16) . ?
Si1 F3 1.6616(15) 7_575 ?
Si1 F3 1.6616(15) . ?
O1 N1 1.139(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ru1 O2 86.79(6) . 7_575 ?
F1 Ru1 O2 86.79(6) . . ?
F1 Ru1 N2 86.58(7) . 7_575 ?
F1 Ru1 N2 86.58(7) . . ?
O2 Ru1 O2 87.24(10) 7_575 . ?
N2 Ru1 O2 173.15(7) . . ?
N2 Ru1 O2 173.15(7) 7_575 7_575 ?
N2 Ru1 O2 90.70(8) 7_575 . ?
N2 Ru1 O2 90.70(8) . 7_575 ?
N2 Ru1 N2 90.60(12) 7_575 . ?
N1 Ru1 F1 179.69(11) . . ?
N1 Ru1 O2 93.43(8) . 7_575 ?
N1 Ru1 O2 93.43(8) . . ?
N1 Ru1 N2 93.21(8) . . ?
N1 Ru1 N2 93.21(8) . 7_575 ?
F4 Si1 F5 179.49(11) . . ?
F4 Si1 F2 90.70(8) . . ?
F4 Si1 F2 90.70(8) . 7_575 ?
F2 Si1 F5 88.93(7) . . ?
F2 Si1 F5 88.93(8) 7_575 . ?
F2 Si1 F2 89.19(12) 7_575 . ?
F3 Si1 F5 89.71(7) 7_575 . ?
F3 Si1 F5 89.71(7) . . ?
F3 Si1 F4 90.65(8) 7_575 . ?
F3 Si1 F4 90.65(8) . . ?
F3 Si1 F2 178.39(9) . 7_575 ?
F3 Si1 F2 89.92(8) 7_575 7_575 ?
F3 Si1 F2 178.39(9) 7_575 . ?
F3 Si1 F2 89.92(8) . . ?
F3 Si1 F3 90.93(12) . 7_575 ?
O1 N1 Ru1 179.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ru
_database_code_depnum_ccdc_archive 'CCDC 2050087'
loop_
_audit_author_name
_audit_author_address
'Vladislav Yu. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H13 F N4 O2 Ru, 2(Cl O4)'
_chemical_formula_sum            'C5 H13 Cl2 F N4 O10 Ru'
_chemical_formula_weight         480.16
_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'
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      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                   18.3073(8)
_cell_length_b                   8.3396(3)
_cell_length_c                   10.2007(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.729(2)
_cell_angle_gamma                90
_cell_volume                     1506.22(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.7964.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.501
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4251
_reflns_number_total             5005
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.611
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.123
_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)+(0.0133P)²+2.9918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O7)=Sof(O9)=Sof(O8)=1-FVAR(1)
 Sof(O12)=Sof(O11)=Sof(O13)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C3(H3), C2(H2)
3.b Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N2(H2C,H2D,H2E)
;
_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 0.70349(2) 0.40177(3) 0.67089(2) 0.01896(6) Uani 1 1 d . . . . .
Cl1 Cl 0.54281(4) -0.13520(9) 0.70266(7) 0.02700(16) Uani 1 1 d . . . . .
Cl2 Cl 0.84274(5) 0.86323(11) 0.80062(9) 0.03575(19) Uani 1 1 d . . . . .
F1 F 0.72073(11) 0.3031(2) 0.50987(18) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.70329(15) 0.1686(3) 0.7407(3) 0.0356(6) Uani 1 1 d . . . . .
H2A H 0.666(2) 0.113(5) 0.711(4) 0.043 Uiso 1 1 d R . . . .
H2B H 0.716(2) 0.152(5) 0.830(4) 0.043 Uiso 1 1 d R . . . .
O1 O 0.67779(14) 0.5480(3) 0.9108(2) 0.0334(5) Uani 1 1 d . . . . .
O4 O 0.46215(13) -0.1461(3) 0.6716(2) 0.0397(6) Uani 1 1 d . . . . .
O3 O 0.57153(15) -0.2784(4) 0.6589(3) 0.0501(7) Uani 1 1 d . . . . .
N4 N 0.82047(14) 0.4053(3) 0.7475(3) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.70620(14) 0.6183(3) 0.5728(3) 0.0252(5) Uani 1 1 d . . . . .
H3A H 0.702278 0.600024 0.483288 0.030 Uiso 1 1 calc GR . . . .
H3B H 0.750542 0.669302 0.610174 0.030 Uiso 1 1 calc GR . . . .
H3C H 0.666970 0.680660 0.581721 0.030 Uiso 1 1 calc GR . . . .
N1 N 0.68762(13) 0.4904(3) 0.8151(2) 0.0225(5) Uani 1 1 d . . . . .
O6 O 0.57216(16) -0.1168(4) 0.8452(3) 0.0580(9) Uani 1 1 d . . . . .
N2 N 0.58897(14) 0.3750(3) 0.5722(3) 0.0299(6) Uani 1 1 d . . . . .
H2C H 0.584369 0.315440 0.495767 0.036 Uiso 1 1 calc GR . . . .
H2D H 0.567928 0.473263 0.549581 0.036 Uiso 1 1 calc GR . . . .
H2E H 0.564848 0.324626 0.628344 0.036 Uiso 1 1 calc GR . . . .
O10 O 0.77428(16) 0.8212(4) 0.8361(3) 0.0584(8) Uani 1 1 d . . . . .
O5 O 0.5647(2) -0.0022(4) 0.6342(4) 0.0771(11) Uani 1 1 d . . . . .
C1 C 0.86483(18) 0.4304(4) 0.6628(4) 0.0336(7) Uani 1 1 d . . . . .
H1 H 0.841935 0.457407 0.571048 0.040 Uiso 1 1 calc R . . . .
C5 C 0.85346(18) 0.3724(4) 0.8789(3) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.822647 0.359283 0.940314 0.038 Uiso 1 1 calc R . . . .
C4 C 0.9305(2) 0.3575(5) 0.9261(4) 0.0417(9) Uani 1 1 d . . . . .
H4 H 0.952451 0.332834 1.018654 0.050 Uiso 1 1 calc R . . . .
C3 C 0.9757(2) 0.3785(5) 0.8380(5) 0.0460(10) Uani 1 1 d . . . . .
H3 H 1.028922 0.365785 0.868587 0.055 Uiso 1 1 calc R . . . .
C2 C 0.9426(2) 0.4184(5) 0.7045(4) 0.0451(9) Uani 1 1 d . . . . .
H2 H 0.972657 0.437170 0.642691 0.054 Uiso 1 1 calc R . . . .
O12 O 0.8344(4) 0.8197(9) 0.6631(6) 0.0586(18) Uani 0.674(12) 1 d . . P A 1
O11 O 0.9030(3) 0.7699(9) 0.8803(7) 0.068(2) Uani 0.674(12) 1 d . . P A 1
O13 O 0.8544(3) 1.0233(6) 0.8216(9) 0.073(3) Uani 0.674(12) 1 d . . P A 1
O7 O 0.8638(8) 0.7542(15) 0.7176(19) 0.064(5) Uani 0.326(12) 1 d . . P A 2
O9 O 0.9056(6) 0.913(2) 0.9123(10) 0.081(7) Uani 0.326(12) 1 d . . P A 2
O8 O 0.8318(7) 1.0205(13) 0.7118(16) 0.063(4) Uani 0.326(12) 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 F1 1.9336(17) . ?
Ru1 O2 2.071(2) . ?
Ru1 N4 2.085(2) . ?
Ru1 N3 2.071(2) . ?
Ru1 N1 1.735(2) . ?
Ru1 N2 2.094(3) . ?
Cl1 O4 1.432(2) . ?
Cl1 O3 1.422(3) . ?
Cl1 O6 1.425(3) . ?
Cl1 O5 1.421(3) . ?
Cl2 O10 1.434(3) . ?
Cl2 O12 1.419(6) . ?
Cl2 O11 1.424(5) . ?
Cl2 O13 1.361(5) . ?
Cl2 O7 1.363(11) . ?
Cl2 O9 1.458(10) . ?
Cl2 O8 1.578(11) . ?
O1 N1 1.143(3) . ?
N4 C1 1.345(4) . ?
N4 C5 1.351(4) . ?
C1 C2 1.381(5) . ?
C5 C4 1.376(5) . ?
C4 C3 1.378(6) . ?
C3 C2 1.383(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ru1 O2 84.68(10) . . ?
F1 Ru1 N4 87.17(9) . . ?
F1 Ru1 N3 86.07(10) . . ?
F1 Ru1 N2 84.60(9) . . ?
O2 Ru1 N4 88.62(10) . . ?
O2 Ru1 N2 88.63(11) . . ?
N4 Ru1 N2 171.53(10) . . ?
N3 Ru1 O2 170.74(11) . . ?
N3 Ru1 N4 91.16(10) . . ?
N3 Ru1 N2 90.27(11) . . ?
N1 Ru1 F1 179.76(10) . . ?
N1 Ru1 O2 95.36(11) . . ?
N1 Ru1 N4 93.07(11) . . ?
N1 Ru1 N3 93.89(11) . . ?
N1 Ru1 N2 95.16(11) . . ?
O3 Cl1 O4 108.67(16) . . ?
O3 Cl1 O6 109.72(18) . . ?
O6 Cl1 O4 109.44(16) . . ?
O5 Cl1 O4 110.1(2) . . ?
O5 Cl1 O3 109.2(2) . . ?
O5 Cl1 O6 109.7(2) . . ?
O10 Cl2 O9 116.0(5) . . ?
O10 Cl2 O8 110.9(4) . . ?
O12 Cl2 O10 107.8(3) . . ?
O12 Cl2 O11 107.3(4) . . ?
O11 Cl2 O10 108.8(3) . . ?
O13 Cl2 O10 108.2(3) . . ?
O13 Cl2 O12 112.3(4) . . ?
O13 Cl2 O11 112.3(4) . . ?
O7 Cl2 O10 113.4(5) . . ?
O7 Cl2 O9 112.5(8) . . ?
O7 Cl2 O8 102.2(8) . . ?
O9 Cl2 O8 100.0(8) . . ?
C1 N4 Ru1 119.5(2) . . ?
C1 N4 C5 118.6(3) . . ?
C5 N4 Ru1 121.8(2) . . ?
O1 N1 Ru1 179.3(3) . . ?
N4 C1 C2 122.3(3) . . ?
N4 C5 C4 121.7(3) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C3 C2 119.1(3) . . ?
C1 C2 C3 118.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_py2nh32sif6_150k
_database_code_depnum_ccdc_archive 'CCDC 2050086'
loop_
_audit_author_name
_audit_author_address
'Vladislav Yu. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H11 F N5 O4 Ru), F6 Si, 2(H2 O)'
_chemical_formula_sum            'C10 H26 F8 N10 O10 Ru2 Si'
_chemical_formula_weight         828.64
_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'
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'
Si Si 0.0817 0.0704 '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                   6.7669(3)
_cell_length_b                   9.2867(4)
_cell_length_c                   11.4450(6)
_cell_angle_alpha                103.780(2)
_cell_angle_beta                 101.152(2)
_cell_angle_gamma                103.764(2)
_cell_volume                     654.19(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0573 before and 0.0413 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12459
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.720
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3496
_reflns_number_total             3865
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.481
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.056
_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)+(0.0080P)²+0.4554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C4(H4), C5(H5), C3(H3)
2.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N2(H2A,H2B,H2C)
;
_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 0.57886(2) 0.23300(2) 0.21677(2) 0.00936(5) Uani 1 1 d . . . . .
Si1 Si 1.000000 0.500000 0.000000 0.01497(15) Uani 1 2 d S T P . .
F1 F 0.38641(16) 0.02940(12) 0.11872(10) 0.0164(2) Uani 1 1 d . . . . .
F4 F 1.20449(18) 0.66389(13) 0.06176(11) 0.0221(3) Uani 1 1 d . . . . .
F3 F 1.10174(17) 0.42547(13) 0.11082(11) 0.0208(2) Uani 1 1 d . . . . .
F2 F 0.86136(18) 0.57625(13) 0.09344(11) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.8586(2) 0.54097(15) 0.34280(14) 0.0227(3) Uani 1 1 d . . . . .
O2 O 0.3210(2) 0.25089(14) 0.28470(13) 0.0160(3) Uani 1 1 d . . . . .
O5 O 0.9668(2) 0.90046(16) 0.13991(15) 0.0234(3) Uani 1 1 d . . . . .
H5A H 0.952104 0.802961 0.133315 0.035 Uiso 1 1 d G . . . .
H5B H 1.092872 0.944834 0.135817 0.035 Uiso 1 1 d G . . . .
O3 O 0.1464(2) 0.37076(19) 0.39119(15) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.8003(2) 0.16774(17) 0.13117(14) 0.0126(3) Uani 1 1 d . . . . .
H3A H 0.734755 0.106593 0.051463 0.015 Uiso 1 1 calc GR . . . .
H3B H 0.866168 0.113943 0.174104 0.015 Uiso 1 1 calc GR . . . .
H3C H 0.897184 0.253999 0.130315 0.015 Uiso 1 1 calc GR . . . .
N1 N 0.7486(2) 0.41681(17) 0.29619(14) 0.0135(3) Uani 1 1 d . . . . .
O4 O 0.4358(2) 0.50500(17) 0.36488(17) 0.0338(4) Uani 1 1 d . . . . .
N5 N 0.3024(3) 0.3819(2) 0.34965(16) 0.0197(4) Uani 1 1 d . . . . .
N4 N 0.6668(2) 0.12966(17) 0.35479(15) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.4568(2) 0.30644(19) 0.06683(15) 0.0164(3) Uani 1 1 d . . . . .
H2A H 0.356657 0.224689 0.007528 0.020 Uiso 1 1 calc GR . . . .
H2B H 0.562568 0.344278 0.033716 0.020 Uiso 1 1 calc GR . . . .
H2C H 0.398045 0.382326 0.093986 0.020 Uiso 1 1 calc GR . . . .
C2 C 0.7858(3) 0.1453(3) 0.5690(2) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.831907 0.205931 0.654198 0.029 Uiso 1 1 calc R . . . .
C1 C 0.7334(3) 0.2121(2) 0.47638(18) 0.0178(4) Uani 1 1 d . . . . .
H1 H 0.744762 0.319641 0.499196 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7012(3) -0.0953(2) 0.4118(2) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.688089 -0.203098 0.387198 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6509(3) -0.0228(2) 0.3230(2) 0.0187(4) Uani 1 1 d . . . . .
H5 H 0.603901 -0.081789 0.237391 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7704(3) -0.0110(3) 0.5362(2) 0.0274(5) Uani 1 1 d . . . . .
H3 H 0.806905 -0.059280 0.598271 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 F1 1.9449(10) . ?
Ru1 O2 2.0685(12) . ?
Ru1 N3 2.0710(14) . ?
Ru1 N1 1.7272(15) . ?
Ru1 N4 2.0978(15) . ?
Ru1 N2 2.0903(15) . ?
Si1 F4 1.6846(11) 2_765 ?
Si1 F4 1.6846(11) . ?
Si1 F3 1.6938(11) 2_765 ?
Si1 F3 1.6938(11) . ?
Si1 F2 1.6937(11) . ?
Si1 F2 1.6937(11) 2_765 ?
O1 N1 1.1461(19) . ?
O2 N5 1.314(2) . ?
O3 N5 1.231(2) . ?
O4 N5 1.227(2) . ?
N4 C1 1.346(2) . ?
N4 C5 1.347(2) . ?
C2 C1 1.381(3) . ?
C2 C3 1.383(3) . ?
C4 C5 1.380(3) . ?
C4 C3 1.377(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
F1 Ru1 O2 81.94(5) . . ?
F1 Ru1 N3 86.36(5) . . ?
F1 Ru1 N4 86.92(5) . . ?
F1 Ru1 N2 85.07(6) . . ?
O2 Ru1 N3 168.17(5) . . ?
O2 Ru1 N4 87.79(5) . . ?
O2 Ru1 N2 89.69(6) . . ?
N3 Ru1 N4 89.83(6) . . ?
N3 Ru1 N2 91.05(6) . . ?
N1 Ru1 F1 176.76(6) . . ?
N1 Ru1 O2 99.15(6) . . ?
N1 Ru1 N3 92.62(6) . . ?
N1 Ru1 N4 96.16(7) . . ?
N1 Ru1 N2 91.88(7) . . ?
N2 Ru1 N4 171.87(6) . . ?
F4 Si1 F4 180.0 2_765 . ?
F4 Si1 F3 89.95(6) . 2_765 ?
F4 Si1 F3 90.05(6) 2_765 2_765 ?
F4 Si1 F3 89.95(6) 2_765 . ?
F4 Si1 F3 90.05(6) . . ?
F4 Si1 F2 90.46(6) 2_765 2_765 ?
F4 Si1 F2 89.54(6) 2_765 . ?
F4 Si1 F2 89.54(6) . 2_765 ?
F4 Si1 F2 90.46(6) . . ?
F3 Si1 F3 180.0 2_765 . ?
F2 Si1 F3 90.00(6) 2_765 2_765 ?
F2 Si1 F3 90.00(6) 2_765 . ?
F2 Si1 F3 90.00(6) . 2_765 ?
F2 Si1 F3 90.00(6) . . ?
F2 Si1 F2 180.0 2_765 . ?
N5 O2 Ru1 124.13(11) . . ?
O1 N1 Ru1 176.15(15) . . ?
O3 N5 O2 115.90(16) . . ?
O4 N5 O2 119.80(16) . . ?
O4 N5 O3 124.30(17) . . ?
C1 N4 Ru1 121.09(12) . . ?
C1 N4 C5 118.71(16) . . ?
C5 N4 Ru1 120.17(13) . . ?
C1 C2 C3 119.2(2) . . ?
N4 C1 C2 122.03(19) . . ?
C3 C4 C5 119.8(2) . . ?
N4 C5 C4 121.6(2) . . ?
C4 C3 C2 118.67(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gs
_database_code_depnum_ccdc_archive 'CCDC 2050088'
loop_
_audit_author_name
_audit_author_address
'Vladislav Yu. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.67(C5 H12 F N4 O2 Ru), 0.67(C5 H13 F N4 O2 Ru), 2(Cl O4)'
_chemical_formula_sum            'C6.67 H16.67 Cl2 F1.33 N5.33 O10.67 Ru1.33'
_chemical_formula_weight         573.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 N4 O9 C10 H16 F1 Cl2'
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      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                   18.6327(8)
_cell_length_b                   13.8821(5)
_cell_length_c                   10.4352(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.730(4)
_cell_angle_gamma                90
_cell_volume                     2680.6(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    10100
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.6500
_cell_measurement_theta_min      2.3620
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44028
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.915
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  10.00   1.00   25.00    --  -19.97 -57.00 -30.00  104
  2  ω    -53.00  50.00   1.00   25.00    --   20.91 -57.00-120.00  103
  3  ω    -53.00  50.00   1.00   25.00    --   20.91 -57.00   0.00  103
  4  ω    -53.00  50.00   1.00   25.00    --   20.91 -57.00-180.00  103
  5  ω    -94.00 -66.00   1.00   25.00    --  -19.97 -57.00  90.00   28
  6  ω    -94.00  10.00   1.00   25.00    --  -19.97 -57.00-150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296255000
_diffrn_orient_matrix_UB_12      0.0258794000
_diffrn_orient_matrix_UB_13      0.0322166000
_diffrn_orient_matrix_UB_21      -0.0073589000
_diffrn_orient_matrix_UB_22      0.0388918000
_diffrn_orient_matrix_UB_23      -0.0436561000
_diffrn_orient_matrix_UB_31      -0.0231746000
_diffrn_orient_matrix_UB_32      0.0206908000
_diffrn_orient_matrix_UB_33      0.0417473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6755
_reflns_number_total             9455
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         9455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.071
_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)+(0.0262P)²+3.8829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O21-H21B
 0.85 with sigma of 0.02
3.a Rotating group:
 O21(H21A), O22(H22)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C52(H52), C11(H11), C12(H12), C51(H51), C41(H41), C21(H21),
 C42(H42), C32(H32), C22(H22D)
3.c Idealised Me refined as rotating group:
 N21(H21C,H21D,H21E), N22(H22A,H22B,H22C), N31(H31A,H31B,H31C), N32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.83124(2) 0.45274(2) 0.70635(2) 0.00874(6) Uani 1 1 d . . . . .
Ru1 Ru 0.65662(2) 0.44883(2) 0.28530(2) 0.00863(6) Uani 1 1 d . . . . .
Cl3 Cl 0.75255(4) 0.78111(5) 0.51286(7) 0.01187(13) Uani 1 1 d . . . . .
Cl5 Cl 0.59814(4) 0.11416(5) 0.33573(7) 0.01472(14) Uani 1 1 d . . . . .
Cl4 Cl 0.89694(4) 0.11131(5) 0.66438(7) 0.01451(14) Uani 1 1 d . . . . .
F12 F 0.86013(9) 0.55158(12) 0.59451(17) 0.0145(3) Uani 1 1 d . . . . .
F11 F 0.62225(9) 0.54604(12) 0.39216(18) 0.0156(4) Uani 1 1 d . . . . .
O21 O 0.67998(12) 0.37284(15) 0.4524(2) 0.0137(4) Uani 1 1 d D . . . .
H21A H 0.657193 0.318901 0.446961 0.021 Uiso 1 1 d GR . . . .
O22 O 0.80493(11) 0.37525(15) 0.5412(2) 0.0136(4) Uani 1 1 d . . . . .
H22 H 0.830040 0.323185 0.543963 0.020 Uiso 1 1 d GR . . . .
O35 O 0.59654(12) 0.20399(15) 0.4048(2) 0.0183(5) Uani 1 1 d . . . . .
O12 O 0.77908(12) 0.30597(16) 0.8680(2) 0.0175(5) Uani 1 1 d . . . . .
O11 O 0.71580(12) 0.30558(15) 0.1267(2) 0.0166(4) Uani 1 1 d . . . . .
O13 O 0.70783(13) 0.69931(16) 0.4740(2) 0.0220(5) Uani 1 1 d . . . . .
O34 O 0.89206(13) 0.19963(15) 0.5915(2) 0.0203(5) Uani 1 1 d . . . . .
N42 N 0.93511(12) 0.39669(17) 0.7151(2) 0.0102(4) Uani 1 1 d . . . . .
O43 O 0.82489(12) 0.76496(16) 0.4833(2) 0.0206(5) Uani 1 1 d . . . . .
N41 N 0.55245(13) 0.39070(16) 0.2725(2) 0.0103(5) Uani 1 1 d . . . . .
O23 O 0.75197(14) 0.7960(2) 0.6504(2) 0.0280(6) Uani 1 1 d . . . . .
O33 O 0.72357(13) 0.86616(16) 0.4467(3) 0.0250(5) Uani 1 1 d . . . . .
O14 O 0.84410(14) 0.04334(17) 0.6035(2) 0.0237(5) Uani 1 1 d . . . . .
O25 O 0.65632(14) 0.05484(17) 0.3967(2) 0.0256(6) Uani 1 1 d . . . . .
N21 N 0.75690(13) 0.52049(18) 0.3223(2) 0.0136(5) Uani 1 1 d . . . . .
H21C H 0.775835 0.529838 0.246755 0.016 Uiso 1 1 calc GR . . . .
H21D H 0.787801 0.484056 0.376222 0.016 Uiso 1 1 calc GR . . . .
H21E H 0.750256 0.578468 0.359879 0.016 Uiso 1 1 calc GR . . . .
N11 N 0.69082(12) 0.36280(17) 0.1879(2) 0.0108(5) Uani 1 1 d . . . . .
N12 N 0.80102(12) 0.36534(17) 0.8061(2) 0.0098(4) Uani 1 1 d . . . . .
N22 N 0.72975(13) 0.52199(18) 0.6767(3) 0.0145(5) Uani 1 1 d . . . . .
H22A H 0.733315 0.575877 0.628172 0.017 Uiso 1 1 calc GR . . . .
H22B H 0.715597 0.538664 0.754238 0.017 Uiso 1 1 calc GR . . . .
H22C H 0.696606 0.481284 0.634860 0.017 Uiso 1 1 calc GR . . . .
N31 N 0.62428(14) 0.54620(18) 0.1369(3) 0.0147(5) Uani 1 1 d . . . . .
H31A H 0.630798 0.519209 0.059627 0.018 Uiso 1 1 calc GR . . . .
H31B H 0.651202 0.600861 0.148580 0.018 Uiso 1 1 calc GR . . . .
H31C H 0.576748 0.560908 0.137849 0.018 Uiso 1 1 calc GR . . . .
O44 O 0.88100(17) 0.1295(2) 0.7929(2) 0.0397(8) Uani 1 1 d . . . . .
N32 N 0.86823(14) 0.54939(17) 0.8540(3) 0.0144(5) Uani 1 1 d . . . . .
H32A H 0.841910 0.604687 0.844568 0.017 Uiso 1 1 calc GR . . . .
H32B H 0.915650 0.563013 0.849644 0.017 Uiso 1 1 calc GR . . . .
H32C H 0.863167 0.522398 0.931929 0.017 Uiso 1 1 calc GR . . . .
O24 O 0.96750(14) 0.0722(2) 0.6629(4) 0.0466(9) Uani 1 1 d . . . . .
O45 O 0.6105(2) 0.1320(3) 0.2060(3) 0.0557(11) Uani 1 1 d . . . . .
C31 C 0.41453(16) 0.3144(2) 0.2685(3) 0.0159(6) Uani 1 1 d . . . . .
H31 H 0.367251 0.288487 0.266848 0.019 Uiso 1 1 calc R . . . .
C52 C 0.96685(15) 0.3509(2) 0.8201(3) 0.0140(6) Uani 1 1 d . . . . .
H52 H 0.940943 0.344383 0.892744 0.017 Uiso 1 1 calc R . . . .
C11 C 0.51512(16) 0.4013(2) 0.3750(3) 0.0128(5) Uani 1 1 d . . . . .
H11 H 0.536832 0.435010 0.448819 0.015 Uiso 1 1 calc R . . . .
C12 C 0.97125(16) 0.4049(2) 0.6110(3) 0.0139(6) Uani 1 1 d . . . . .
H12 H 0.948573 0.435937 0.535793 0.017 Uiso 1 1 calc R . . . .
C51 C 0.52165(16) 0.3418(2) 0.1687(3) 0.0134(5) Uani 1 1 d . . . . .
H51 H 0.547912 0.333929 0.096657 0.016 Uiso 1 1 calc R . . . .
O15 O 0.53181(15) 0.0656(2) 0.3447(4) 0.0670(13) Uani 1 1 d . . . . .
C41 C 0.45334(16) 0.3028(2) 0.1635(3) 0.0171(6) Uani 1 1 d . . . . .
H41 H 0.433025 0.268476 0.089266 0.021 Uiso 1 1 calc R . . . .
C21 C 0.44588(16) 0.3644(2) 0.3755(3) 0.0153(6) Uani 1 1 d . . . . .
H21 H 0.420378 0.373323 0.448257 0.018 Uiso 1 1 calc R . . . .
C42 C 1.03548(17) 0.3130(2) 0.8265(3) 0.0194(6) Uani 1 1 d . . . . .
H42 H 1.056466 0.280810 0.902161 0.023 Uiso 1 1 calc R . . . .
C32 C 1.07355(17) 0.3227(2) 0.7200(3) 0.0196(7) Uani 1 1 d . . . . .
H32 H 1.121202 0.297979 0.721966 0.023 Uiso 1 1 calc R . . . .
C22 C 1.04061(17) 0.3692(2) 0.6111(3) 0.0165(6) Uani 1 1 d . . . . .
H22D H 1.065409 0.376392 0.537114 0.020 Uiso 1 1 calc R . . . .
H21B H 0.7250(13) 0.368(4) 0.487(5) 0.075(19) Uiso 1 1 d 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
Ru2 F12 1.9188(16) . ?
Ru2 O22 2.042(2) . ?
Ru2 N42 2.078(2) . ?
Ru2 N12 1.735(2) . ?
Ru2 N22 2.112(2) . ?
Ru2 N32 2.098(3) . ?
Ru1 F11 1.9085(16) . ?
Ru1 O21 2.041(2) . ?
Ru1 N41 2.092(2) . ?
Ru1 N21 2.112(2) . ?
Ru1 N11 1.737(2) . ?
Ru1 N31 2.090(2) . ?
Cl3 O13 1.438(2) . ?
Cl3 O43 1.435(2) . ?
Cl3 O23 1.452(2) . ?
Cl3 O33 1.440(2) . ?
Cl5 O35 1.443(2) . ?
Cl5 O25 1.448(2) . ?
Cl5 O45 1.422(3) . ?
Cl5 O15 1.421(3) . ?
Cl4 O34 1.440(2) . ?
Cl4 O14 1.455(2) . ?
Cl4 O44 1.430(3) . ?
Cl4 O24 1.424(3) . ?
O12 N12 1.151(3) . ?
O11 N11 1.151(3) . ?
N42 C52 1.343(4) . ?
N42 C12 1.348(4) . ?
N41 C11 1.351(4) . ?
N41 C51 1.348(4) . ?
C31 C41 1.391(4) . ?
C31 C21 1.384(4) . ?
C52 C42 1.377(4) . ?
C11 C21 1.389(4) . ?
C12 C22 1.384(4) . ?
C51 C41 1.378(4) . ?
C42 C32 1.394(4) . ?
C32 C22 1.386(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
F12 Ru2 O22 85.41(8) . . ?
F12 Ru2 N42 88.17(8) . . ?
F12 Ru2 N22 84.00(8) . . ?
F12 Ru2 N32 84.14(9) . . ?
O22 Ru2 N42 88.27(9) . . ?
O22 Ru2 N22 89.65(9) . . ?
O22 Ru2 N32 169.29(9) . . ?
N42 Ru2 N22 172.04(9) . . ?
N42 Ru2 N32 89.04(10) . . ?
N12 Ru2 F12 177.33(9) . . ?
N12 Ru2 O22 94.33(10) . . ?
N12 Ru2 N42 94.47(10) . . ?
N12 Ru2 N22 93.34(10) . . ?
N12 Ru2 N32 96.21(11) . . ?
N32 Ru2 N22 91.60(10) . . ?
F11 Ru1 O21 85.35(8) . . ?
F11 Ru1 N41 86.44(8) . . ?
F11 Ru1 N21 84.86(9) . . ?
F11 Ru1 N31 83.59(9) . . ?
O21 Ru1 N41 87.64(9) . . ?
O21 Ru1 N21 89.53(9) . . ?
O21 Ru1 N31 168.92(9) . . ?
N41 Ru1 N21 171.03(9) . . ?
N11 Ru1 F11 177.88(9) . . ?
N11 Ru1 O21 95.08(10) . . ?
N11 Ru1 N41 95.66(10) . . ?
N11 Ru1 N21 93.07(10) . . ?
N11 Ru1 N31 96.00(11) . . ?
N31 Ru1 N41 90.99(10) . . ?
N31 Ru1 N21 90.16(10) . . ?
O13 Cl3 O23 108.65(15) . . ?
O13 Cl3 O33 109.88(15) . . ?
O43 Cl3 O13 110.12(14) . . ?
O43 Cl3 O23 110.51(15) . . ?
O43 Cl3 O33 109.52(14) . . ?
O33 Cl3 O23 108.13(16) . . ?
O35 Cl5 O25 109.28(15) . . ?
O45 Cl5 O35 109.91(18) . . ?
O45 Cl5 O25 108.72(16) . . ?
O15 Cl5 O35 107.95(15) . . ?
O15 Cl5 O25 108.3(2) . . ?
O15 Cl5 O45 112.7(3) . . ?
O34 Cl4 O14 108.91(15) . . ?
O44 Cl4 O34 109.74(17) . . ?
O44 Cl4 O14 108.65(15) . . ?
O24 Cl4 O34 108.66(15) . . ?
O24 Cl4 O14 109.04(17) . . ?
O24 Cl4 O44 111.8(2) . . ?
C52 N42 Ru2 122.14(19) . . ?
C52 N42 C12 118.9(3) . . ?
C12 N42 Ru2 118.9(2) . . ?
C11 N41 Ru1 117.8(2) . . ?
C51 N41 Ru1 123.38(19) . . ?
C51 N41 C11 118.8(3) . . ?
O11 N11 Ru1 177.4(2) . . ?
O12 N12 Ru2 177.1(2) . . ?
C21 C31 C41 118.9(3) . . ?
N42 C52 C42 122.6(3) . . ?
N41 C11 C21 121.8(3) . . ?
N42 C12 C22 121.6(3) . . ?
N41 C51 C41 122.2(3) . . ?
C51 C41 C31 119.1(3) . . ?
C31 C21 C11 119.1(3) . . ?
C52 C42 C32 118.7(3) . . ?
C22 C32 C42 118.8(3) . . ?
C12 C22 C32 119.4(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 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.698
