# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_11_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2281550'
loop_
_audit_author_name
_audit_author_address
Ru
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C21 H27 Cl N3 Ru), 1(Cl4 Ru1), 1(F6 P1)'
_chemical_formula_sum            'C63 H81 Cl7 F6 N9 P Ru4'
_chemical_formula_weight         1761.75
_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'
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           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 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-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.2982(12)
_cell_length_b                   16.2982(12)
_cell_length_c                   96.084(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22103(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4708
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6315.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10632
_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  0.0987
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       124
_diffrn_reflns_limit_l_min       -123
_diffrn_reflns_number            59192
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                4388
_reflns_number_total             5641
_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 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -3.708
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.051
_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)+(0.0960P)²+365.1179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C2(H2)
1.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C15(H15A,H15B)
1.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C8(H8), C12(H12), C20(H20), C13(H13), C6(H6), C17(H17),
 C19(H19), C18(H18)
1.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C1(H1C,H1D,H1E), C10(H10A,H10B,H10C)
;
_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 0.73862(3) 0.64858(3) 0.46998(2) 0.03357(17) Uani 1 1 d . . . . .
Ru1 Ru 0.666667 0.333333 0.43745(2) 0.0551(3) Uani 1 3 d S T P . .
Cl2 Cl 0.666667 0.333333 0.46139(3) 0.0378(5) Uani 1 3 d S T P . .
Cl3 Cl 0.64746(13) 0.45543(12) 0.43043(2) 0.0455(4) Uani 1 1 d . . . . .
Cl1 Cl 0.88768(11) 0.71096(11) 0.48214(2) 0.0427(4) Uani 1 1 d . . . . .
P1 P 0.333333 0.666667 0.45739(3) 0.0518(8) Uani 1 3 d S T P . .
F2 F 0.3197(4) 0.5824(4) 0.44810(6) 0.0849(17) Uani 1 1 d . . . . .
N1 N 0.8027(4) 0.5896(4) 0.45596(5) 0.0391(11) Uani 1 1 d . . . . .
H1A H 0.813515 0.550654 0.461123 0.047 Uiso 1 1 calc R . . . .
H1B H 0.757690 0.553282 0.449913 0.047 Uiso 1 1 calc R . . . .
N2 N 0.8115(4) 0.7892(4) 0.44541(6) 0.0410(12) Uani 1 1 d . . . . .
N3 N 0.8230(4) 0.8613(4) 0.46452(6) 0.0443(13) Uani 1 1 d . . . . .
F1 F 0.4049(5) 0.6526(6) 0.46700(7) 0.112(2) Uani 1 1 d . . . . .
C21 C 0.8881(5) 0.6451(4) 0.44779(7) 0.0412(14) Uani 1 1 d . . . . .
C5 C 0.6535(5) 0.6576(5) 0.48693(7) 0.0451(15) Uani 1 1 d . . . . .
H5 H 0.671733 0.703879 0.493778 0.054 Uiso 1 1 calc R . . . .
C4 C 0.6599(5) 0.5744(4) 0.48940(7) 0.0411(14) Uani 1 1 d . . . . .
C9 C 0.6317(5) 0.5060(5) 0.47874(7) 0.0429(15) Uani 1 1 d . . . . .
H9 H 0.632689 0.450133 0.480253 0.052 Uiso 1 1 calc R . . . .
C14 C 0.7983(5) 0.7751(4) 0.45928(6) 0.0379(13) Uani 1 1 d . . . . .
C16 C 0.8865(5) 0.7021(5) 0.43698(7) 0.0432(15) Uani 1 1 d . . . . .
C8 C 0.6020(5) 0.5226(5) 0.46578(7) 0.0482(16) Uani 1 1 d . . . . .
H8 H 0.588505 0.479123 0.458632 0.058 Uiso 1 1 calc R . . . .
C7 C 0.5919(5) 0.6020(6) 0.46321(8) 0.0510(17) Uani 1 1 d . . . . .
C15 C 0.8042(5) 0.7188(5) 0.43527(7) 0.0465(16) Uani 1 1 d . . . . .
H15A H 0.804128 0.741226 0.425921 0.056 Uiso 1 1 calc R . . . .
H15B H 0.745186 0.659911 0.436652 0.056 Uiso 1 1 calc R . . . .
C12 C 0.8507(6) 0.9271(5) 0.45391(8) 0.0517(17) Uani 1 1 d . . . . .
H12 H 0.869599 0.990848 0.454944 0.062 Uiso 1 1 calc R . . . .
C20 C 0.9666(5) 0.6380(5) 0.45033(8) 0.0528(18) Uani 1 1 d . . . . .
H20 H 0.967057 0.600636 0.457610 0.063 Uiso 1 1 calc R . . . .
C2 C 0.6985(6) 0.5630(5) 0.50324(7) 0.0528(18) Uani 1 1 d . . . . .
H2 H 0.750828 0.625458 0.505907 0.063 Uiso 1 1 calc R . . . .
C13 C 0.8456(5) 0.8835(5) 0.44193(8) 0.0513(17) Uani 1 1 d . . . . .
H13 H 0.861610 0.910564 0.433111 0.062 Uiso 1 1 calc R . . . .
C6 C 0.6193(5) 0.6688(5) 0.47401(8) 0.0500(17) Uani 1 1 d . . . . .
H6 H 0.614604 0.722690 0.472564 0.060 Uiso 1 1 calc R . . . .
C3 C 0.7363(6) 0.4958(6) 0.50300(9) 0.060(2) Uani 1 1 d . . . . .
H3A H 0.685307 0.432712 0.501267 0.091 Uiso 1 1 calc GR . . . .
H3B H 0.764849 0.497662 0.511823 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.782869 0.514113 0.495773 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.9658(6) 0.7497(5) 0.42859(8) 0.0535(19) Uani 1 1 d . . . . .
H17 H 0.965331 0.787380 0.421355 0.064 Uiso 1 1 calc R . . . .
C11 C 0.8217(7) 0.8851(6) 0.47931(8) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.760478 0.876092 0.481636 0.088 Uiso 1 1 calc GR . . . .
H11B H 0.869103 0.949989 0.480901 0.088 Uiso 1 1 calc GR . . . .
H11C H 0.834816 0.844640 0.485021 0.088 Uiso 1 1 calc GR . . . .
C19 C 1.0474(6) 0.6881(7) 0.44175(11) 0.071(3) Uani 1 1 d . . . . .
H19 H 1.101794 0.684746 0.443450 0.085 Uiso 1 1 calc R . . . .
C1 C 0.6185(8) 0.5336(7) 0.51431(9) 0.074(3) Uani 1 1 d . . . . .
H1C H 0.596252 0.578107 0.514196 0.110 Uiso 1 1 calc GR . . . .
H1D H 0.643080 0.533105 0.523373 0.110 Uiso 1 1 calc GR . . . .
H1E H 0.567067 0.471479 0.512171 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.5556(7) 0.6138(8) 0.44944(10) 0.074(3) Uani 1 1 d . . . . .
H10A H 0.583277 0.680039 0.447368 0.111 Uiso 1 1 calc GR . . . .
H10B H 0.487903 0.585290 0.449855 0.111 Uiso 1 1 calc GR . . . .
H10C H 0.572298 0.583626 0.442295 0.111 Uiso 1 1 calc GR . . . .
C18 C 1.0448(7) 0.7422(6) 0.43077(10) 0.065(2) Uani 1 1 d . . . . .
H18 H 1.096774 0.773452 0.424896 0.078 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
Ru01 Cl1 2.4149(16) . ?
Ru01 N1 2.199(5) . ?
Ru01 C5 2.192(6) . ?
Ru01 C4 2.244(6) . ?
Ru01 C9 2.257(6) . ?
Ru01 C14 2.061(6) . ?
Ru01 C8 2.183(7) . ?
Ru01 C7 2.214(7) . ?
Ru01 C6 2.163(7) . ?
Ru1 Cl2 2.300(3) . ?
Ru1 Cl3 2.2664(16) 2_655 ?
Ru1 Cl3 2.2664(16) 3_665 ?
Ru1 Cl3 2.2664(16) . ?
P1 F2 1.558(5) . ?
P1 F2 1.559(5) 3_565 ?
P1 F2 1.559(5) 2_665 ?
P1 F1 1.592(6) 3_565 ?
P1 F1 1.592(6) 2_665 ?
P1 F1 1.592(6) . ?
N1 C21 1.452(8) . ?
N2 C14 1.351(8) . ?
N2 C15 1.463(9) . ?
N2 C13 1.389(9) . ?
N3 C14 1.351(8) . ?
N3 C12 1.381(9) . ?
N3 C11 1.476(9) . ?
C21 C16 1.402(10) . ?
C21 C20 1.363(10) . ?
C5 C4 1.431(10) . ?
C5 C6 1.410(10) . ?
C4 C9 1.412(9) . ?
C4 C2 1.521(10) . ?
C9 C8 1.410(10) . ?
C16 C15 1.506(10) . ?
C16 C17 1.385(10) . ?
C8 C7 1.406(11) . ?
C7 C6 1.405(11) . ?
C7 C10 1.500(11) . ?
C12 C13 1.333(11) . ?
C20 C19 1.416(12) . ?
C2 C3 1.501(11) . ?
C2 C1 1.561(11) . ?
C17 C18 1.368(13) . ?
C19 C18 1.390(14) . ?

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 Ru01 Cl1 83.26(16) . . ?
N1 Ru01 C4 122.9(2) . . ?
N1 Ru01 C9 94.0(2) . . ?
N1 Ru01 C7 109.7(3) . . ?
C5 Ru01 Cl1 98.6(2) . . ?
C5 Ru01 N1 160.0(2) . . ?
C5 Ru01 C4 37.6(3) . . ?
C5 Ru01 C9 66.7(3) . . ?
C5 Ru01 C7 68.3(3) . . ?
C4 Ru01 Cl1 90.47(19) . . ?
C4 Ru01 C9 36.6(2) . . ?
C9 Ru01 Cl1 110.45(19) . . ?
C14 Ru01 Cl1 87.02(18) . . ?
C14 Ru01 N1 92.4(2) . . ?
C14 Ru01 C5 107.5(3) . . ?
C14 Ru01 C4 144.1(2) . . ?
C14 Ru01 C9 162.0(3) . . ?
C14 Ru01 C8 126.7(3) . . ?
C14 Ru01 C7 94.9(3) . . ?
C14 Ru01 C6 87.0(3) . . ?
C8 Ru01 Cl1 145.5(2) . . ?
C8 Ru01 N1 87.7(2) . . ?
C8 Ru01 C5 79.6(3) . . ?
C8 Ru01 C4 66.9(3) . . ?
C8 Ru01 C9 37.0(3) . . ?
C8 Ru01 C7 37.3(3) . . ?
C7 Ru01 Cl1 166.7(2) . . ?
C7 Ru01 C4 80.3(3) . . ?
C7 Ru01 C9 67.1(3) . . ?
C6 Ru01 Cl1 129.9(2) . . ?
C6 Ru01 N1 146.7(3) . . ?
C6 Ru01 C5 37.8(3) . . ?
C6 Ru01 C4 67.5(3) . . ?
C6 Ru01 C9 78.5(3) . . ?
C6 Ru01 C8 66.7(3) . . ?
C6 Ru01 C7 37.4(3) . . ?
Cl3 Ru1 Cl2 107.33(5) . . ?
Cl3 Ru1 Cl2 107.34(5) 2_655 . ?
Cl3 Ru1 Cl2 107.34(5) 3_665 . ?
Cl3 Ru1 Cl3 111.52(5) 2_655 . ?
Cl3 Ru1 Cl3 111.52(5) 3_665 . ?
Cl3 Ru1 Cl3 111.52(5) 3_665 2_655 ?
F2 P1 F2 90.4(4) . 2_665 ?
F2 P1 F2 90.4(4) . 3_565 ?
F2 P1 F2 90.4(3) 3_565 2_665 ?
F2 P1 F1 179.5(4) 3_565 . ?
F2 P1 F1 89.8(3) . . ?
F2 P1 F1 90.0(4) 2_665 . ?
F2 P1 F1 89.8(4) 2_665 2_665 ?
F2 P1 F1 179.5(5) 2_665 3_565 ?
F2 P1 F1 179.5(4) . 2_665 ?
F2 P1 F1 90.0(4) 3_565 2_665 ?
F2 P1 F1 90.0(4) . 3_565 ?
F2 P1 F1 89.8(3) 3_565 3_565 ?
F1 P1 F1 89.8(4) . 2_665 ?
F1 P1 F1 89.8(4) . 3_565 ?
F1 P1 F1 89.8(4) 2_665 3_565 ?
C21 N1 Ru01 125.1(4) . . ?
C14 N2 C15 125.4(5) . . ?
C14 N2 C13 111.5(6) . . ?
C13 N2 C15 122.5(6) . . ?
C14 N3 C12 110.1(6) . . ?
C14 N3 C11 126.6(6) . . ?
C12 N3 C11 123.3(6) . . ?
C16 C21 N1 118.9(6) . . ?
C20 C21 N1 119.9(7) . . ?
C20 C21 C16 121.2(7) . . ?
C4 C5 Ru01 73.2(4) . . ?
C6 C5 Ru01 70.0(4) . . ?
C6 C5 C4 119.3(6) . . ?
C5 C4 Ru01 69.2(3) . . ?
C5 C4 C2 119.4(6) . . ?
C9 C4 Ru01 72.2(4) . . ?
C9 C4 C5 118.6(6) . . ?
C9 C4 C2 121.9(6) . . ?
C2 C4 Ru01 129.2(5) . . ?
C4 C9 Ru01 71.2(4) . . ?
C8 C9 Ru01 68.7(4) . . ?
C8 C9 C4 119.8(6) . . ?
N2 C14 Ru01 128.1(5) . . ?
N2 C14 N3 104.6(5) . . ?
N3 C14 Ru01 126.9(5) . . ?
C21 C16 C15 120.9(6) . . ?
C17 C16 C21 118.8(7) . . ?
C17 C16 C15 120.1(7) . . ?
C9 C8 Ru01 74.4(4) . . ?
C7 C8 Ru01 72.5(4) . . ?
C7 C8 C9 122.7(7) . . ?
C8 C7 Ru01 70.2(4) . . ?
C8 C7 C10 120.5(8) . . ?
C6 C7 Ru01 69.3(4) . . ?
C6 C7 C8 116.5(7) . . ?
C6 C7 C10 123.0(8) . . ?
C10 C7 Ru01 130.0(6) . . ?
N2 C15 C16 109.8(5) . . ?
C13 C12 N3 108.4(6) . . ?
C21 C20 C19 119.3(8) . . ?
C4 C2 C1 107.5(7) . . ?
C3 C2 C4 114.9(6) . . ?
C3 C2 C1 111.7(7) . . ?
C12 C13 N2 105.4(6) . . ?
C5 C6 Ru01 72.2(4) . . ?
C7 C6 Ru01 73.2(4) . . ?
C7 C6 C5 122.9(7) . . ?
C18 C17 C16 121.1(8) . . ?
C18 C19 C20 119.6(8) . . ?
C17 C18 C19 120.1(8) . . ?

_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 0.000 0.000 16.6 1.0 ?
2 0.000 0.000 0.250 270.6 70.1 ?
3 0.000 0.000 0.500 16.6 1.0 ?
4 0.000 0.000 0.750 270.6 69.8 ?
5 -0.333 0.333 0.083 270.6 69.8 ?
6 0.333 0.667 0.417 270.6 69.8 ?
7 -0.333 0.333 0.583 270.6 70.1 ?
8 0.333 0.667 0.917 270.6 70.1 ?
9 0.333 0.667 0.167 16.6 1.0 ?
10 0.333 0.667 0.667 16.6 1.0 ?
11 0.667 0.333 0.333 16.6 1.0 ?
12 0.667 0.333 0.833 16.6 1.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
