# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_p21onc_a
_database_code_depnum_ccdc_archive 'CCDC 2417092'
loop_
_audit_author_name
_audit_author_address
'Man Him Chak'
;UNSW Sydney
Australia
;
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT058_p21onc_a            
;
PROBLEM: Maximum Transmission Factor Missing ............ ?
RESPONSE: Value not reported by XDS.
;
_vrf_PLAT059_p21onc_a            
;
PROBLEM: Minimum Transmission Factor Missing ............ ?
RESPONSE: Value not reported by XDS.
;
# end Validation Reply Form

_audit_creation_date             2024-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C16 H15 N5'
_chemical_formula_sum            'C16 H15 N5'
_chemical_formula_weight         277.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.220(3)
_cell_length_b                   4.6800(9)
_cell_length_c                   18.100(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                90
_cell_volume                     1370.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31207
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.535
_diffrn_reflns_theta_min         1.259
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2775
_reflns_number_total             3124
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.105
_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)+(0.0943P)²+2.9544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          'CX-ASAP (Thompson, 2023)'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C16(H16), C2(H2), C14(H14), C12(H12), C15(H15), C1(H1),
 C13(H13)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.82296(13) 0.7930(5) 0.57993(12) 0.0261(5) Uani 1 1 d . . . . .
N4 N 0.70274(14) 0.2871(5) 0.47733(13) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.88197(14) 0.7174(5) 0.53279(13) 0.0283(5) Uani 1 1 d . . . . .
N5 N 0.72086(14) 0.1407(5) 0.42170(13) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.79152(14) 1.0306(5) 0.68737(13) 0.0291(5) Uani 1 1 d . . . . .
C7 C 0.75123(16) 0.6469(6) 0.56521(15) 0.0267(6) Uani 1 1 d . . . . .
C11 C 0.65498(17) -0.0381(6) 0.39296(15) 0.0272(6) Uani 1 1 d . . . . .
C5 C 0.84493(16) 0.9962(6) 0.63602(14) 0.0264(6) Uani 1 1 d . . . . .
C3 C 0.93767(17) 1.3400(6) 0.69011(15) 0.0301(6) Uani 1 1 d . . . . .
H3 H 0.987885 1.444935 0.691352 0.036 Uiso 1 1 calc R U . . .
C8 C 0.76447(16) 0.4685(6) 0.50611(14) 0.0263(6) Uani 1 1 d . . . . .
C4 C 0.91935(17) 1.1428(6) 0.63435(15) 0.0280(6) Uani 1 1 d . . . . .
H4 H 0.955945 1.109065 0.596638 0.034 Uiso 1 1 calc R U . . .
C9 C 0.84750(16) 0.5218(6) 0.48833(15) 0.0274(6) Uani 1 1 d . . . . .
C16 C 0.67277(18) -0.2169(6) 0.33478(16) 0.0304(6) Uani 1 1 d . . . . .
H16 H 0.726760 -0.218514 0.317668 0.037 Uiso 1 1 calc R U . . .
C2 C 0.88302(18) 1.3840(6) 0.74391(15) 0.0311(6) Uani 1 1 d . . . . .
H2 H 0.894491 1.519847 0.782299 0.037 Uiso 1 1 calc R U . . .
C10 C 0.89569(18) 0.3881(7) 0.43080(16) 0.0330(6) Uani 1 1 d . . . . .
H10A H 0.872894 0.448107 0.381598 0.050 Uiso 1 1 calc R U . . .
H10B H 0.892403 0.179663 0.434798 0.050 Uiso 1 1 calc R U . . .
H10C H 0.953587 0.448356 0.438040 0.050 Uiso 1 1 calc R U . . .
C14 C 0.53326(18) -0.3915(6) 0.32672(17) 0.0346(7) Uani 1 1 d . . . . .
H14 H 0.491419 -0.511333 0.304078 0.042 Uiso 1 1 calc R U . . .
C12 C 0.57556(17) -0.0357(6) 0.41806(17) 0.0321(6) Uani 1 1 d . . . . .
H12 H 0.562801 0.087298 0.457395 0.038 Uiso 1 1 calc R U . . .
C15 C 0.61200(19) -0.3927(6) 0.30174(16) 0.0330(6) Uani 1 1 d . . . . .
H15 H 0.624313 -0.514108 0.261954 0.040 Uiso 1 1 calc R U . . .
C1 C 0.81094(18) 1.2245(6) 0.74031(16) 0.0315(6) Uani 1 1 d . . . . .
H1 H 0.773223 1.254109 0.777333 0.038 Uiso 1 1 calc R U . . .
C6 C 0.67283(17) 0.6859(7) 0.60251(17) 0.0349(7) Uani 1 1 d . . . . .
H6A H 0.679436 0.606271 0.652672 0.052 Uiso 1 1 calc R U . . .
H6B H 0.627674 0.586916 0.574097 0.052 Uiso 1 1 calc R U . . .
H6C H 0.659962 0.890035 0.605230 0.052 Uiso 1 1 calc R U . . .
C13 C 0.51587(19) -0.2137(7) 0.38510(18) 0.0374(7) Uani 1 1 d . . . . .
H13 H 0.462050 -0.214876 0.402579 0.045 Uiso 1 1 calc R U . . .


_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
N2 N3 1.374(3) . ?
N2 C7 1.359(3) . ?
N2 C5 1.417(3) . ?
N4 N5 1.270(3) . ?
N4 C8 1.385(3) . ?
N3 C9 1.316(4) . ?
N5 C11 1.425(3) . ?
N1 C5 1.326(4) . ?
N1 C1 1.340(4) . ?
C7 C8 1.386(4) . ?
C7 C6 1.494(4) . ?
C11 C16 1.392(4) . ?
C11 C12 1.397(4) . ?
C5 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C3 C2 1.379(4) . ?
C8 C9 1.429(4) . ?
C4 H4 0.9500 . ?
C9 C10 1.485(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.385(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C15 H15 0.9500 . ?
C1 H1 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13 0.9500 . ?

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
N3 N2 C5 117.9(2) . . ?
C7 N2 N3 111.9(2) . . ?
C7 N2 C5 130.2(2) . . ?
N5 N4 C8 115.2(2) . . ?
C9 N3 N2 105.9(2) . . ?
N4 N5 C11 113.3(2) . . ?
C5 N1 C1 116.9(2) . . ?
N2 C7 C8 106.0(2) . . ?
N2 C7 C6 126.5(2) . . ?
C8 C7 C6 127.4(2) . . ?
C16 C11 N5 116.0(2) . . ?
C16 C11 C12 119.9(3) . . ?
C12 C11 N5 124.1(3) . . ?
N1 C5 N2 116.1(2) . . ?
N1 C5 C4 124.6(3) . . ?
C4 C5 N2 119.2(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
N4 C8 C7 120.7(2) . . ?
N4 C8 C9 133.6(3) . . ?
C7 C8 C9 105.7(2) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 H4 121.5 . . ?
N3 C9 C8 110.4(2) . . ?
N3 C9 C10 120.0(2) . . ?
C8 C9 C10 129.6(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C3 C2 H2 121.0 . . ?
C3 C2 C1 118.0(3) . . ?
C1 C2 H2 121.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N3 C9 C8 0.3(3) . . . . ?
N2 N3 C9 C10 -178.7(2) . . . . ?
N2 C7 C8 N4 179.7(2) . . . . ?
N2 C7 C8 C9 0.0(3) . . . . ?
N2 C5 C4 C3 179.6(2) . . . . ?
N4 N5 C11 C16 -176.2(2) . . . . ?
N4 N5 C11 C12 5.8(4) . . . . ?
N4 C8 C9 N3 -179.8(3) . . . . ?
N4 C8 C9 C10 -0.9(5) . . . . ?
N3 N2 C7 C8 0.1(3) . . . . ?
N3 N2 C7 C6 -176.4(3) . . . . ?
N3 N2 C5 N1 -169.7(2) . . . . ?
N3 N2 C5 C4 9.9(4) . . . . ?
N5 N4 C8 C7 177.7(2) . . . . ?
N5 N4 C8 C9 -2.8(4) . . . . ?
N5 C11 C16 C15 -178.1(2) . . . . ?
N5 C11 C12 C13 178.6(3) . . . . ?
N1 C5 C4 C3 -0.7(4) . . . . ?
C7 N2 N3 C9 -0.3(3) . . . . ?
C7 N2 C5 N1 8.0(4) . . . . ?
C7 N2 C5 C4 -172.3(3) . . . . ?
C7 C8 C9 N3 -0.2(3) . . . . ?
C7 C8 C9 C10 178.7(3) . . . . ?
C11 C16 C15 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C5 N2 N3 C9 177.9(2) . . . . ?
C5 N2 C7 C8 -177.7(2) . . . . ?
C5 N2 C7 C6 5.7(4) . . . . ?
C5 N1 C1 C2 -0.7(4) . . . . ?
C3 C2 C1 N1 -0.1(4) . . . . ?
C8 N4 N5 C11 -178.7(2) . . . . ?
C4 C3 C2 C1 0.6(4) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
C15 C14 C13 C12 0.8(5) . . . . ?
C1 N1 C5 N2 -179.2(2) . . . . ?
C1 N1 C5 C4 1.1(4) . . . . ?
C6 C7 C8 N4 -3.8(4) . . . . ?
C6 C7 C8 C9 176.6(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?

_olex2_date_sample_completion    2023-10-14
_olex2_date_sample_data_collection 2023-10-14
_olex2_date_sample_submission    2023-10-14
_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_kas128_test_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2417094'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;UNSW Sydney
Australia
;
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2025-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N6 Ru, 2(F6 P1)'
_chemical_formula_sum            'C30 H24 F12 N6 P2 Ru'
_chemical_formula_weight         859.56
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'

_cell_length_a                   10.6119(5)
_cell_length_b                   10.6119(5)
_cell_length_c                   16.8356(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1641.90(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      27.256
_cell_measurement_theta_min      2.213
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.8883.
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    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66682
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                977
_reflns_number_total             1260
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0049(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.041
_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)+(0.1116P)²+6.8799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -1.000000 -1.000000 0.750000 0.0398(4) Uani 1 6 d S T P . .
N1 N -0.8088(5) -0.8955(5) 0.6868(3) 0.0473(10) Uani 1 1 d . . . . .
C5 C -0.7140(6) -0.7577(7) 0.7146(4) 0.0661(16) Uani 1 1 d . . . . .
C1 C -0.7783(7) -0.9504(9) 0.6203(4) 0.0743(18) Uani 1 1 d . . . . .
H1 H -0.844654 -1.047212 0.604134 0.089 Uiso 1 1 calc R U . . .
C4 C -0.5892(7) -0.6720(8) 0.6717(6) 0.082(2) Uani 1 1 d . . . . .
H4 H -0.522399 -0.575498 0.688117 0.098 Uiso 1 1 calc R U . . .
C3 C -0.5637(9) -0.7293(9) 0.6045(6) 0.090(2) Uani 1 1 d . . . . .
H3 H -0.477911 -0.669482 0.574899 0.108 Uiso 1 1 calc R U . . .
C2 C -0.6560(9) -0.8696(11) 0.5773(5) 0.088(2) Uani 1 1 d . . . . .
H2 H -0.634495 -0.906873 0.531164 0.105 Uiso 1 1 calc R U . . .
P1 P -0.333333 -0.666667 0.3809(2) 0.0914(13) Uani 1 3 d S T P . .
F2 F -0.2997(11) -0.7631(9) 0.3272(5) 0.166(3) Uani 1 1 d . . . . .
F1 F -0.4346(10) -0.8043(11) 0.4337(4) 0.170(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.056(4) . ?
Ru1 N1 2.056(4) 3_435 ?
Ru1 N1 2.056(4) 4_556 ?
Ru1 N1 2.056(4) 5_346 ?
Ru1 N1 2.056(4) 2_345 ?
Ru1 N1 2.056(4) 6_436 ?
N1 C5 1.378(8) . ?
N1 C1 1.372(8) . ?
C5 C5 1.438(14) 4_556 ?
C5 C4 1.378(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.353(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(13) . ?
C2 H2 0.9500 . ?
P1 F2 1.536(8) 3_545 ?
P1 F2 1.536(8) 2_445 ?
P1 F2 1.535(8) . ?
P1 F1 1.584(8) 2_445 ?
P1 F1 1.584(8) . ?
P1 F1 1.584(8) 3_545 ?

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
N1 Ru1 N1 80.6(3) . 4_556 ?
N1 Ru1 N1 174.8(2) 2_345 6_436 ?
N1 Ru1 N1 88.4(2) . 6_436 ?
N1 Ru1 N1 80.6(3) 3_435 6_436 ?
N1 Ru1 N1 88.4(2) 3_435 5_346 ?
N1 Ru1 N1 80.6(3) 2_345 5_346 ?
N1 Ru1 N1 95.65(17) . 2_345 ?
N1 Ru1 N1 95.65(17) . 3_435 ?
N1 Ru1 N1 88.4(2) 4_556 2_345 ?
N1 Ru1 N1 95.65(17) 4_556 5_346 ?
N1 Ru1 N1 95.65(17) 6_436 5_346 ?
N1 Ru1 N1 174.8(2) 4_556 3_435 ?
N1 Ru1 N1 174.8(2) . 5_346 ?
N1 Ru1 N1 95.65(17) 4_556 6_436 ?
N1 Ru1 N1 95.65(17) 3_435 2_345 ?
C5 N1 Ru1 113.4(4) . . ?
C1 N1 Ru1 124.9(4) . . ?
C1 N1 C5 121.7(5) . . ?
N1 C5 C5 116.2(3) . 4_556 ?
C4 C5 N1 118.2(6) . . ?
C4 C5 C5 125.5(5) . 4_556 ?
N1 C1 H1 119.2 . . ?
C2 C1 N1 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H4 120.8 . . ?
C4 C3 H3 118.1 . . ?
C4 C3 C2 123.8(7) . . ?
C2 C3 H3 118.1 . . ?
C1 C2 C3 116.2(8) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 H2 121.9 . . ?
F2 P1 F2 88.9(5) 2_445 3_545 ?
F2 P1 F2 88.9(5) . 2_445 ?
F2 P1 F2 88.9(5) . 3_545 ?
F2 P1 F1 90.0(6) . 2_445 ?
F2 P1 F1 178.1(5) . 3_545 ?
F2 P1 F1 89.6(4) . . ?
F2 P1 F1 178.1(5) 2_445 . ?
F2 P1 F1 89.6(4) 3_545 3_545 ?
F2 P1 F1 90.0(6) 2_445 3_545 ?
F2 P1 F1 90.0(6) 3_545 . ?
F2 P1 F1 89.6(4) 2_445 2_445 ?
F2 P1 F1 178.1(5) 3_545 2_445 ?
F1 P1 F1 91.6(5) . 3_545 ?
F1 P1 F1 91.6(5) 2_445 3_545 ?
F1 P1 F1 91.6(5) 2_445 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C5 C5 4.5(8) . . . 4_556 ?
Ru1 N1 C5 C4 -173.2(5) . . . . ?
Ru1 N1 C1 C2 173.5(6) . . . . ?
N1 C5 C4 C3 -1.6(10) . . . . ?
N1 C1 C2 C3 0.2(12) . . . . ?
C5 N1 C1 C2 -2.4(10) . . . . ?
C5 C5 C4 C3 -179.2(8) 4_556 . . . ?
C5 C4 C3 C2 -0.5(13) . . . . ?
C1 N1 C5 C5 -179.2(6) . . . 4_556 ?
C1 N1 C5 C4 3.1(9) . . . . ?
C4 C3 C2 C1 1.2(14) . . . . ?

_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_kas134_fb_a
_database_code_depnum_ccdc_archive 'CCDC 2417124'
loop_
_audit_author_name
_audit_author_address
'Kavisha Sarma'
;University of New South Wales
Australia
;
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N9 Ru, 2(F6 P), 1[C4H10O]'
_chemical_formula_sum            'C40 H42 F12 N9 O P2 Ru'
_chemical_formula_weight         1055.83
_chemical_absolute_configuration ?
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.8968(7)
_cell_length_b                   12.6940(6)
_cell_length_c                   12.9165(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.706(2)
_cell_angle_gamma                90
_cell_volume                     2113.65(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    101.00
_cell_measurement_theta_max      23.264
_cell_measurement_theta_min      2.199
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.7990.
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    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55588
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.299
_diffrn_reflns_theta_max         23.299
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      101.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5034
_reflns_number_total             6079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 2156 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+7.2498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C00W, C015, C01J, C01M, C01N, C01O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N00L(H00L), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C01J(H01J),
 C01N(H01N), C01O(H01O), C01M(H01M), C015(H015), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013), C014(H014), C016(H016), C017(H017), C01B(H01D),
 C01D(H01E), C01E(H01F), C01F(H01G), C01G(H01H), C01H(H01I), C01I(H01K),
 C01K(H01L), C01L(H01P)
4.b Fitted hexagon refined as free rotating group:
 C00W(C01J,C01N,C01O,C01M,C015)
4.c Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C018(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.30906(7) 0.36583(8) 0.40130(7) 0.0279(3) Uani 1 1 d . . . . .
P002 P 0.0678(3) 0.7733(3) 0.3883(3) 0.0327(8) Uani 1 1 d . . . . .
P003 P 0.6795(2) 0.3662(4) 0.1407(2) 0.0321(7) Uani 1 1 d . . . . .
F004 F 0.0129(6) 0.6908(6) 0.4641(6) 0.0394(19) Uani 1 1 d . . . . .
F005 F 0.1378(6) 0.8148(6) 0.4845(6) 0.0388(18) Uani 1 1 d . . . . .
F006 F -0.0017(6) 0.7301(7) 0.2922(6) 0.043(2) Uani 1 1 d . . . . .
F007 F 0.1254(5) 0.8567(8) 0.3126(5) 0.0422(18) Uani 1 1 d . . . . .
F008 F -0.0185(5) 0.8592(8) 0.4117(5) 0.0443(18) Uani 1 1 d . . . . .
F009 F 0.1549(6) 0.6875(6) 0.3637(6) 0.0407(19) Uani 1 1 d . . . . .
F00A F 0.5738(6) 0.4297(7) 0.1286(7) 0.049(2) Uani 1 1 d . . . . .
F00B F 0.6240(7) 0.2608(7) 0.0977(7) 0.051(2) Uani 1 1 d . . . . .
F00C F 0.7864(7) 0.3024(7) 0.1521(7) 0.048(2) Uani 1 1 d . . . . .
F00D F 0.7358(7) 0.4701(7) 0.1833(7) 0.055(2) Uani 1 1 d . . . . .
F00E F 0.6508(7) 0.3357(8) 0.2563(6) 0.062(3) Uani 1 1 d . . . . .
N00F N 0.3441(10) 0.4922(9) 0.3100(10) 0.031(3) Uani 1 1 d . . . . .
F00G F 0.7086(7) 0.3969(7) 0.0262(7) 0.053(3) Uani 1 1 d . . . . .
N00H N 0.2892(8) 0.4639(9) 0.5245(9) 0.032(3) Uani 1 1 d . . . . .
N00I N 0.4467(8) 0.3464(10) 0.4815(7) 0.033(3) Uani 1 1 d . . . . .
N00J N 0.2617(8) 0.2325(9) 0.4736(9) 0.030(3) Uani 1 1 d . . . . .
N00K N 0.2621(8) 0.5291(8) 0.2473(8) 0.028(2) Uani 1 1 d . . . . .
N00L N 0.5431(9) 0.7157(9) 0.1888(9) 0.039(3) Uani 1 1 d . . . . .
H00L H 0.574867 0.668958 0.228800 0.047 Uiso 1 1 calc R U . . .
N00M N 0.1688(9) 0.3974(8) 0.3276(8) 0.033(3) Uani 1 1 d . . . . .
N00N N 0.4467(8) 0.7120(8) 0.1680(8) 0.028(2) Uani 1 1 d . . . . .
C00O C 0.2049(11) 0.1288(12) 0.6170(12) 0.029(3) Uani 1 1 d . U . . .
H00O H 0.186830 0.124753 0.687702 0.035 Uiso 1 1 calc R U . . .
N00P N 0.3331(9) 0.2543(10) 0.2885(11) 0.038(3) Uani 1 1 d . . . . .
C00Q C 0.0780(8) 0.3472(11) 0.3436(10) 0.032(3) Uani 1 1 d . . . . .
H00Q H 0.077672 0.293216 0.394604 0.038 Uiso 1 1 calc R U . . .
C00R C 0.2049(12) 0.5240(11) 0.5412(12) 0.035(4) Uani 1 1 d . . . . .
H00R H 0.148191 0.520594 0.492597 0.042 Uiso 1 1 calc R U . . .
C00S C 0.5261(10) 0.2798(10) 0.4538(10) 0.032(3) Uani 1 1 d . . . . .
H00S H 0.519349 0.241301 0.390845 0.039 Uiso 1 1 calc R U . . .
C00T C 0.2908(11) 0.6134(10) 0.1888(11) 0.032(3) Uani 1 1 d . . . . .
C00U C 0.5255(10) 0.5474(10) 0.3485(11) 0.032(3) Uani 1 1 d . . . . .
H00A H 0.518697 0.497483 0.405812 0.048 Uiso 1 1 calc R U . . .
H00B H 0.545670 0.616569 0.376136 0.048 Uiso 1 1 calc R U . . .
H00C H 0.578659 0.522190 0.301859 0.048 Uiso 1 1 calc R U . . .
C00V C 0.2962(10) 0.1592(10) 0.3083(10) 0.032(3) Uani 1 1 d . . . . .
C00W C 0.5960(6) 0.8003(7) 0.1432(7) 0.038(3) Uani 1 1 d G . . . .
C01J C 0.7028(7) 0.8011(9) 0.1608(8) 0.060(4) Uani 1 1 d G . . . .
H01J H 0.735367 0.745837 0.199237 0.072 Uiso 1 1 calc R U . . .
C01N C 0.7621(5) 0.8828(11) 0.1221(9) 0.082(6) Uani 1 1 d G . . . .
H01N H 0.835149 0.883352 0.134100 0.098 Uiso 1 1 calc R U . . .
C01O C 0.7145(8) 0.9637(9) 0.0658(10) 0.090(7) Uani 1 1 d G . . . .
H01O H 0.755045 1.019511 0.039401 0.108 Uiso 1 1 calc R U . . .
C01M C 0.6077(8) 0.9629(8) 0.0483(8) 0.066(5) Uani 1 1 d G . . . .
H01M H 0.575158 1.018155 0.009838 0.079 Uiso 1 1 calc R U . . .
C015 C 0.5484(5) 0.8812(8) 0.0870(7) 0.041(3) Uani 1 1 d G . . . .
H015 H 0.475375 0.880640 0.074974 0.049 Uiso 1 1 calc R U . . .
C00X C 0.4558(10) 0.3977(10) 0.5741(10) 0.033(3) Uani 1 1 d . . . . .
C00Y C 0.6137(10) 0.2678(12) 0.5142(11) 0.038(3) Uani 1 1 d . . . . .
H00Y H 0.668684 0.224537 0.491431 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.2928(11) 0.0784(12) 0.2327(12) 0.039(3) Uani 1 1 d . . . . .
H00Z H 0.261759 0.012281 0.246886 0.047 Uiso 1 1 calc R U . . .
C010 C 0.3686(9) 0.4661(10) 0.5959(10) 0.029(3) Uani 1 1 d . . . . .
C011 C -0.0142(10) 0.4503(11) 0.2198(11) 0.037(3) Uani 1 1 d . . . . .
H011 H -0.077185 0.468673 0.184204 0.044 Uiso 1 1 calc R U . . .
C012 C 0.4270(10) 0.5562(10) 0.2920(11) 0.033(3) Uani 1 1 d . . . . .
C013 C 0.2031(11) 0.0405(11) 0.5553(12) 0.038(3) Uani 1 1 d . . . . .
H013 H 0.184741 -0.025455 0.584237 0.045 Uiso 1 1 calc R U . . .
C014 C -0.0120(8) 0.3685(14) 0.2922(9) 0.032(3) Uani 1 1 d . . . . .
H014 H -0.072770 0.328818 0.304948 0.039 Uiso 1 1 calc R U . . .
C016 C 0.5423(9) 0.3866(10) 0.6393(10) 0.033(4) Uani 1 1 d . . . . .
H016 H 0.547229 0.423773 0.703098 0.039 Uiso 1 1 calc R U . . .
C017 C 0.3666(12) 0.5338(12) 0.6820(11) 0.043(4) Uani 1 1 d . . . . .
H017 H 0.424365 0.538140 0.729175 0.052 Uiso 1 1 calc R U . . .
C018 C 0.2228(11) 0.6807(11) 0.1184(11) 0.039(3) Uani 1 1 d . . . . .
H01A H 0.191032 0.636620 0.063843 0.059 Uiso 1 1 calc R U . . .
H01B H 0.265014 0.735615 0.086866 0.059 Uiso 1 1 calc R U . . .
H01C H 0.168367 0.713563 0.158674 0.059 Uiso 1 1 calc R U . . .
C019 C 0.2572(9) 0.1425(11) 0.4150(10) 0.030(3) Uani 1 1 d . . . . .
C01A C 0.3925(10) 0.6303(10) 0.2122(10) 0.031(3) Uani 1 1 d . . . . .
C01B C 0.6226(11) 0.3191(12) 0.6095(11) 0.041(4) Uani 1 1 d . . . . .
H01D H 0.682012 0.308684 0.653549 0.049 Uiso 1 1 calc R U . . .
C01C C 0.1668(10) 0.4750(10) 0.2570(10) 0.031(3) Uani 1 1 d . . . . .
C01D C 0.3756(10) 0.2736(11) 0.1976(11) 0.034(3) Uani 1 1 d . . . . .
H01E H 0.403604 0.341280 0.184417 0.041 Uiso 1 1 calc R U . . .
C01E C 0.2274(10) 0.0460(11) 0.4526(12) 0.039(3) Uani 1 1 d . . . . .
H01F H 0.223867 -0.014382 0.409221 0.047 Uiso 1 1 calc R U . . .
C01F C 0.2332(11) 0.2223(12) 0.5742(11) 0.035(4) Uani 1 1 d . . . . .
H01G H 0.233104 0.283505 0.616458 0.042 Uiso 1 1 calc R U . . .
C01G C 0.1972(13) 0.5902(15) 0.6256(14) 0.047(4) Uani 1 1 d . . . . .
H01H H 0.137035 0.631967 0.634363 0.057 Uiso 1 1 calc R U . . .
C01H C 0.3795(11) 0.1940(12) 0.1199(11) 0.041(3) Uani 1 1 d . . . . .
H01I H 0.412401 0.208299 0.056596 0.049 Uiso 1 1 calc R U . . .
C01I C 0.2784(14) 0.5941(12) 0.6965(12) 0.049(4) Uani 1 1 d . . . . .
H01K H 0.274283 0.638267 0.755639 0.059 Uiso 1 1 calc R U . . .
C01K C 0.3366(14) 0.0982(12) 0.1357(13) 0.051(4) Uani 1 1 d . . . . .
H01L H 0.336054 0.045856 0.083124 0.061 Uiso 1 1 calc R U . . .
C01L C 0.0786(12) 0.5054(11) 0.2000(11) 0.041(4) Uani 1 1 d . . . . .
H01P H 0.080531 0.560446 0.150258 0.049 Uiso 1 1 calc R U . . .


_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
Ru01 N00F 2.049(12) . ?
Ru01 N00H 2.043(12) . ?
Ru01 N00I 2.044(11) . ?
Ru01 N00J 2.035(11) . ?
Ru01 N00M 2.058(11) . ?
Ru01 N00P 2.061(14) . ?
P002 F004 1.612(8) . ?
P002 F005 1.604(8) . ?
P002 F006 1.604(8) . ?
P002 F007 1.635(9) . ?
P002 F008 1.593(9) . ?
P002 F009 1.604(8) . ?
P003 F00A 1.587(8) . ?
P003 F00B 1.608(10) . ?
P003 F00C 1.602(9) . ?
P003 F00D 1.596(10) . ?
P003 F00E 1.597(8) . ?
P003 F00G 1.586(9) . ?
N00F N00K 1.394(16) . ?
N00F C012 1.369(18) . ?
N00H C00R 1.351(19) . ?
N00H C010 1.357(17) . ?
N00I C00S 1.383(17) . ?
N00I C00X 1.364(16) . ?
N00J C019 1.370(18) . ?
N00J C01F 1.367(18) . ?
N00K C00T 1.367(17) . ?
N00K C01C 1.418(16) . ?
N00L H00L 0.8800 . ?
N00L N00N 1.265(15) . ?
N00L C00W 1.410(14) . ?
N00M C00Q 1.355(16) . ?
N00M C01C 1.343(17) . ?
N00N C01A 1.383(16) . ?
C00O H00O 0.9500 . ?
C00O C013 1.37(2) . ?
C00O C01F 1.36(2) . ?
N00P C00V 1.326(18) . ?
N00P C01D 1.333(19) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.348(16) . ?
C00R H00R 0.9500 . ?
C00R C01G 1.38(2) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.363(19) . ?
C00T C018 1.509(19) . ?
C00T C01A 1.355(19) . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00U C012 1.450(19) . ?
C00V C00Z 1.416(19) . ?
C00V C019 1.496(19) . ?
C00W C01J 1.3900 . ?
C00W C015 1.3900 . ?
C01J H01J 0.9500 . ?
C01J C01N 1.3900 . ?
C01N H01N 0.9500 . ?
C01N C01O 1.3900 . ?
C01O H01O 0.9500 . ?
C01O C01M 1.3900 . ?
C01M H01M 0.9500 . ?
C01M C015 1.3900 . ?
C015 H015 0.9500 . ?
C00X C010 1.455(18) . ?
C00X C016 1.385(18) . ?
C00Y H00Y 0.9500 . ?
C00Y C01B 1.39(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C01K 1.41(2) . ?
C010 C017 1.406(19) . ?
C011 H011 0.9500 . ?
C011 C014 1.40(2) . ?
C011 C01L 1.42(2) . ?
C012 C01A 1.455(18) . ?
C013 H013 0.9500 . ?
C013 C01E 1.37(2) . ?
C014 H014 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01B 1.41(2) . ?
C017 H017 0.9500 . ?
C017 C01I 1.39(2) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 C01E 1.376(19) . ?
C01B H01D 0.9500 . ?
C01C C01L 1.391(19) . ?
C01D H01E 0.9500 . ?
C01D C01H 1.43(2) . ?
C01E H01F 0.9500 . ?
C01F H01G 0.9500 . ?
C01G H01H 0.9500 . ?
C01G C01I 1.37(2) . ?
C01H H01I 0.9500 . ?
C01H C01K 1.35(2) . ?
C01I H01K 0.9500 . ?
C01K H01L 0.9500 . ?
C01L H01P 0.9500 . ?

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
N00F Ru01 N00M 77.7(4) . . ?
N00F Ru01 N00P 95.2(5) . . ?
N00H Ru01 N00F 90.4(5) . . ?
N00H Ru01 N00I 78.8(4) . . ?
N00H Ru01 N00M 96.5(4) . . ?
N00H Ru01 N00P 173.8(5) . . ?
N00I Ru01 N00F 100.5(5) . . ?
N00I Ru01 N00M 175.0(5) . . ?
N00I Ru01 N00P 97.4(5) . . ?
N00J Ru01 N00F 171.5(5) . . ?
N00J Ru01 N00H 95.9(5) . . ?
N00J Ru01 N00I 86.3(4) . . ?
N00J Ru01 N00M 95.9(4) . . ?
N00J Ru01 N00P 78.9(5) . . ?
N00M Ru01 N00P 87.5(5) . . ?
F004 P002 F007 178.9(5) . . ?
F005 P002 F004 89.4(4) . . ?
F005 P002 F007 89.7(4) . . ?
F006 P002 F004 90.2(4) . . ?
F006 P002 F005 179.2(5) . . ?
F006 P002 F007 90.7(4) . . ?
F008 P002 F004 90.5(5) . . ?
F008 P002 F005 90.4(4) . . ?
F008 P002 F006 90.2(5) . . ?
F008 P002 F007 90.2(5) . . ?
F008 P002 F009 179.4(5) . . ?
F009 P002 F004 90.1(4) . . ?
F009 P002 F005 89.7(4) . . ?
F009 P002 F006 89.6(5) . . ?
F009 P002 F007 89.3(5) . . ?
F00A P003 F00B 90.9(5) . . ?
F00A P003 F00C 179.6(5) . . ?
F00A P003 F00D 89.7(5) . . ?
F00A P003 F00E 89.6(5) . . ?
F00C P003 F00B 89.1(5) . . ?
F00D P003 F00B 179.4(5) . . ?
F00D P003 F00C 90.3(5) . . ?
F00D P003 F00E 89.6(5) . . ?
F00E P003 F00B 90.5(6) . . ?
F00E P003 F00C 90.8(5) . . ?
F00G P003 F00A 90.6(5) . . ?
F00G P003 F00B 89.9(5) . . ?
F00G P003 F00C 89.0(5) . . ?
F00G P003 F00D 90.0(5) . . ?
F00G P003 F00E 179.6(6) . . ?
N00K N00F Ru01 114.9(9) . . ?
C012 N00F Ru01 138.5(10) . . ?
C012 N00F N00K 106.5(11) . . ?
C00R N00H Ru01 126.0(10) . . ?
C00R N00H C010 118.3(12) . . ?
C010 N00H Ru01 115.6(9) . . ?
C00S N00I Ru01 125.5(9) . . ?
C00X N00I Ru01 115.9(8) . . ?
C00X N00I C00S 118.3(11) . . ?
C019 N00J Ru01 116.6(9) . . ?
C01F N00J Ru01 127.5(10) . . ?
C01F N00J C019 115.9(12) . . ?
N00F N00K C01C 115.5(11) . . ?
C00T N00K N00F 111.8(11) . . ?
C00T N00K C01C 132.7(11) . . ?
N00N N00L H00L 122.4 . . ?
N00N N00L C00W 115.1(10) . . ?
C00W N00L H00L 122.4 . . ?
C00Q N00M Ru01 126.2(9) . . ?
C01C N00M Ru01 117.2(9) . . ?
C01C N00M C00Q 116.7(12) . . ?
N00L N00N C01A 116.5(11) . . ?
C013 C00O H00O 120.9 . . ?
C01F C00O H00O 120.9 . . ?
C01F C00O C013 118.3(14) . . ?
C00V N00P Ru01 115.3(10) . . ?
C00V N00P C01D 119.7(14) . . ?
C01D N00P Ru01 124.8(10) . . ?
N00M C00Q H00Q 117.8 . . ?
C014 C00Q N00M 124.5(14) . . ?
C014 C00Q H00Q 117.8 . . ?
N00H C00R H00R 118.5 . . ?
N00H C00R C01G 123.0(15) . . ?
C01G C00R H00R 118.5 . . ?
N00I C00S H00S 119.1 . . ?
C00Y C00S N00I 121.8(13) . . ?
C00Y C00S H00S 119.1 . . ?
N00K C00T C018 127.9(12) . . ?
C01A C00T N00K 106.1(12) . . ?
C01A C00T C018 125.9(13) . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C012 C00U H00A 109.5 . . ?
C012 C00U H00B 109.5 . . ?
C012 C00U H00C 109.5 . . ?
N00P C00V C00Z 122.1(14) . . ?
N00P C00V C019 116.0(12) . . ?
C00Z C00V C019 121.9(12) . . ?
C01J C00W N00L 115.3(8) . . ?
C01J C00W C015 120.0 . . ?
C015 C00W N00L 124.7(8) . . ?
C00W C01J H01J 120.0 . . ?
C01N C01J C00W 120.0 . . ?
C01N C01J H01J 120.0 . . ?
C01J C01N H01N 120.0 . . ?
C01J C01N C01O 120.0 . . ?
C01O C01N H01N 120.0 . . ?
C01N C01O H01O 120.0 . . ?
C01M C01O C01N 120.0 . . ?
C01M C01O H01O 120.0 . . ?
C01O C01M H01M 120.0 . . ?
C01O C01M C015 120.0 . . ?
C015 C01M H01M 120.0 . . ?
C00W C015 H015 120.0 . . ?
C01M C015 C00W 120.0 . . ?
C01M C015 H015 120.0 . . ?
N00I C00X C010 114.1(11) . . ?
N00I C00X C016 122.1(12) . . ?
C016 C00X C010 123.8(12) . . ?
C00S C00Y H00Y 120.1 . . ?
C00S C00Y C01B 119.9(13) . . ?
C01B C00Y H00Y 120.1 . . ?
C00V C00Z H00Z 120.7 . . ?
C01K C00Z C00V 118.6(14) . . ?
C01K C00Z H00Z 120.7 . . ?
N00H C010 C00X 115.3(11) . . ?
N00H C010 C017 121.3(12) . . ?
C017 C010 C00X 123.4(12) . . ?
C014 C011 H011 120.4 . . ?
C014 C011 C01L 119.2(12) . . ?
C01L C011 H011 120.4 . . ?
N00F C012 C00U 123.1(12) . . ?
N00F C012 C01A 106.3(11) . . ?
C00U C012 C01A 130.6(12) . . ?
C00O C013 H013 119.4 . . ?
C00O C013 C01E 121.2(13) . . ?
C01E C013 H013 119.4 . . ?
C00Q C014 C011 118.7(13) . . ?
C00Q C014 H014 120.7 . . ?
C011 C014 H014 120.7 . . ?
C00X C016 H016 120.6 . . ?
C00X C016 C01B 118.8(13) . . ?
C01B C016 H016 120.6 . . ?
C010 C017 H017 120.7 . . ?
C01I C017 C010 118.5(13) . . ?
C01I C017 H017 120.7 . . ?
C00T C018 H01A 109.5 . . ?
C00T C018 H01B 109.5 . . ?
C00T C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
N00J C019 C00V 112.4(11) . . ?
N00J C019 C01E 123.7(13) . . ?
C01E C019 C00V 123.7(12) . . ?
N00N C01A C012 129.0(12) . . ?
C00T C01A N00N 121.6(12) . . ?
C00T C01A C012 109.2(11) . . ?
C00Y C01B C016 119.0(13) . . ?
C00Y C01B H01D 120.5 . . ?
C016 C01B H01D 120.5 . . ?
N00M C01C N00K 114.6(12) . . ?
N00M C01C C01L 124.2(12) . . ?
C01L C01C N00K 121.1(12) . . ?
N00P C01D H01E 119.5 . . ?
N00P C01D C01H 121.0(13) . . ?
C01H C01D H01E 119.5 . . ?
C013 C01E C019 117.4(14) . . ?
C013 C01E H01F 121.3 . . ?
C019 C01E H01F 121.3 . . ?
N00J C01F H01G 118.3 . . ?
C00O C01F N00J 123.5(14) . . ?
C00O C01F H01G 118.3 . . ?
C00R C01G H01H 120.7 . . ?
C01I C01G C00R 118.6(16) . . ?
C01I C01G H01H 120.7 . . ?
C01D C01H H01I 119.8 . . ?
C01K C01H C01D 120.5(14) . . ?
C01K C01H H01I 119.8 . . ?
C017 C01I H01K 119.9 . . ?
C01G C01I C017 120.1(15) . . ?
C01G C01I H01K 119.9 . . ?
C00Z C01K H01L 121.0 . . ?
C01H C01K C00Z 118.0(14) . . ?
C01H C01K H01L 121.0 . . ?
C011 C01L H01P 121.6 . . ?
C01C C01L C011 116.7(13) . . ?
C01C C01L H01P 121.6 . . ?

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
Ru01 N00F N00K C00T 179.8(9) . . . . ?
Ru01 N00F N00K C01C 0.8(14) . . . . ?
Ru01 N00F C012 C00U -3(2) . . . . ?
Ru01 N00F C012 C01A 179.1(11) . . . . ?
Ru01 N00H C00R C01G -178.8(12) . . . . ?
Ru01 N00H C010 C00X -0.4(14) . . . . ?
Ru01 N00H C010 C017 177.1(10) . . . . ?
Ru01 N00I C00S C00Y -176.9(10) . . . . ?
Ru01 N00I C00X C010 -5.4(14) . . . . ?
Ru01 N00I C00X C016 176.1(9) . . . . ?
Ru01 N00J C019 C00V 4.1(13) . . . . ?
Ru01 N00J C019 C01E 179.5(10) . . . . ?
Ru01 N00J C01F C00O -178.3(11) . . . . ?
Ru01 N00M C00Q C014 -178.5(11) . . . . ?
Ru01 N00M C01C N00K -3.4(14) . . . . ?
Ru01 N00M C01C C01L 179.5(10) . . . . ?
Ru01 N00P C00V C00Z 170.6(10) . . . . ?
Ru01 N00P C00V C019 -8.8(14) . . . . ?
Ru01 N00P C01D C01H -173.4(10) . . . . ?
N00F N00K C00T C018 -174.6(13) . . . . ?
N00F N00K C00T C01A 1.1(15) . . . . ?
N00F N00K C01C N00M 1.6(16) . . . . ?
N00F N00K C01C C01L 178.9(12) . . . . ?
N00F C012 C01A N00N 179.0(13) . . . . ?
N00F C012 C01A C00T 3.3(16) . . . . ?
N00H C00R C01G C01I -1(2) . . . . ?
N00H C010 C017 C01I 4(2) . . . . ?
N00I C00S C00Y C01B 4(2) . . . . ?
N00I C00X C010 N00H 3.8(16) . . . . ?
N00I C00X C010 C017 -173.7(13) . . . . ?
N00I C00X C016 C01B -0.8(19) . . . . ?
N00J C019 C01E C013 -1.3(19) . . . . ?
N00K N00F C012 C00U 175.5(12) . . . . ?
N00K N00F C012 C01A -2.5(14) . . . . ?
N00K C00T C01A N00N -178.7(11) . . . . ?
N00K C00T C01A C012 -2.6(15) . . . . ?
N00K C01C C01L C011 -176.4(12) . . . . ?
N00L N00N C01A C00T -174.6(13) . . . . ?
N00L N00N C01A C012 10.1(19) . . . . ?
N00L C00W C01J C01N -178.0(10) . . . . ?
N00L C00W C015 C01M 177.8(11) . . . . ?
N00M C00Q C014 C011 -2(2) . . . . ?
N00M C01C C01L C011 1(2) . . . . ?
N00N N00L C00W C01J -176.3(9) . . . . ?
N00N N00L C00W C015 5.8(14) . . . . ?
C00O C013 C01E C019 2(2) . . . . ?
N00P C00V C00Z C01K 4(2) . . . . ?
N00P C00V C019 N00J 3.2(16) . . . . ?
N00P C00V C019 C01E -172.2(12) . . . . ?
N00P C01D C01H C01K 2(2) . . . . ?
C00Q N00M C01C N00K 176.5(10) . . . . ?
C00Q N00M C01C C01L -0.6(18) . . . . ?
C00R N00H C010 C00X 178.7(11) . . . . ?
C00R N00H C010 C017 -3.8(19) . . . . ?
C00R C01G C01I C017 1(3) . . . . ?
C00S N00I C00X C010 179.8(11) . . . . ?
C00S N00I C00X C016 1.3(18) . . . . ?
C00S C00Y C01B C016 -3(2) . . . . ?
C00T N00K C01C N00M -177.1(13) . . . . ?
C00T N00K C01C C01L 0(2) . . . . ?
C00U C012 C01A N00N 1(2) . . . . ?
C00U C012 C01A C00T -174.6(14) . . . . ?
C00V N00P C01D C01H 2(2) . . . . ?
C00V C00Z C01K C01H 0(2) . . . . ?
C00V C019 C01E C013 173.6(12) . . . . ?
C00W N00L N00N C01A -179.5(10) . . . . ?
C00W C01J C01N C01O 0.0 . . . . ?
C01J C00W C015 C01M 0.0 . . . . ?
C01J C01N C01O C01M 0.0 . . . . ?
C01N C01O C01M C015 0.0 . . . . ?
C01O C01M C015 C00W 0.0 . . . . ?
C015 C00W C01J C01N 0.0 . . . . ?
C00X N00I C00S C00Y -2.7(18) . . . . ?
C00X C010 C017 C01I -178.7(14) . . . . ?
C00X C016 C01B C00Y 1.5(19) . . . . ?
C00Z C00V C019 N00J -176.2(12) . . . . ?
C00Z C00V C019 C01E 8.3(19) . . . . ?
C010 N00H C00R C01G 2(2) . . . . ?
C010 C00X C016 C01B -179.2(12) . . . . ?
C010 C017 C01I C01G -3(2) . . . . ?
C012 N00F N00K C00T 1.0(15) . . . . ?
C012 N00F N00K C01C -178.0(11) . . . . ?
C013 C00O C01F N00J -1(2) . . . . ?
C014 C011 C01L C01C -1(2) . . . . ?
C016 C00X C010 N00H -177.7(12) . . . . ?
C016 C00X C010 C017 5(2) . . . . ?
C018 C00T C01A N00N -3(2) . . . . ?
C018 C00T C01A C012 173.1(13) . . . . ?
C019 N00J C01F C00O 2(2) . . . . ?
C019 C00V C00Z C01K -176.3(13) . . . . ?
C01C N00K C00T C018 4(2) . . . . ?
C01C N00K C00T C01A 179.8(13) . . . . ?
C01C N00M C00Q C014 1.6(19) . . . . ?
C01D N00P C00V C00Z -5(2) . . . . ?
C01D N00P C00V C019 175.6(12) . . . . ?
C01D C01H C01K C00Z -3(2) . . . . ?
C01F N00J C019 C00V -176.3(10) . . . . ?
C01F N00J C019 C01E -0.8(18) . . . . ?
C01F C00O C013 C01E -1(2) . . . . ?
C01L C011 C014 C00Q 2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.129 0.000 316.3 82.8 '2 Diethylether'

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_kas134_fb_a         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: the crystal show relatively weak diffraction, and the reflection spots
Did not go beyond 0.9 Angstrom. 
;
_vrf_PLAT090_kas134_fb_a         
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       6.04 Note  
RESPONSE: explained as above.
;
# end Validation Reply Form
