# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1843769'
loop_
_audit_author_name
_audit_author_address
'Tao Zhang'
;Xi'an jiaotong University
China
;
_audit_update_record             
;
2018-05-17 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Se9 Sn4, C30 H24 N6 Ru'
_chemical_formula_sum            'C30 H24 N6 Ru Se9 Sn4'
_chemical_formula_weight         1755.02
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Sn Sn -0.6537 1.4246 '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           161
_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'

_cell_length_a                   27.2403(10)
_cell_length_b                   27.2403(10)
_cell_length_c                   31.010(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19927(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.986
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14328
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34749
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.813
_diffrn_reflns_theta_max         24.813
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6993
_reflns_number_total             7324
_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       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.217
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.742(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+277.4892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.258(11)
 0.742(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 Sn2, Sn3, Sn1, Sn4, Se9, Se5, Se3, Se2, Se6, Se4, Se7, Se8, Se1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 Sn4, Se8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Sn2 \\sim Sn3 \\sim Sn1 \\sim Sn4 \\sim Se9 \\sim Se5 \\sim Se3 \\sim Se2 \\sim
Se6 \\sim Se4 \\sim Se7 \\sim Se8 \\sim Se1: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01
Sn4 \\sim Se8: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C17(H17), C27(H27), C20(H20), C19(H19), C30(H30), C7(H7),
 C18(H18), C1(H1), C11(H11), C21(H21), C10(H10), C8(H8), C2(H2), C13(H13),
 C22(H22), C9(H9), C29(H29), C28(H28), C24(H24), C4(H4), C3(H3), C23(H23)
;
_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
Sn2 Sn 0.51800(3) 0.46094(3) 0.16051(3) 0.02499(18) Uani 1 1 d . U . . .
Sn3 Sn 0.44968(3) 0.53110(3) 0.10683(3) 0.0279(2) Uani 1 1 d . U . . .
Sn1 Sn 0.51268(3) 0.33594(3) 0.21509(3) 0.02481(18) Uani 1 1 d . U . . .
Sn4 Sn 0.30969(3) 0.50240(3) 0.05270(3) 0.02674(19) Uani 1 1 d . U . . .
Ru1 Ru 0.53760(4) 0.66773(4) 0.30250(4) 0.0275(2) Uani 1 1 d . . . . .
Se9 Se 0.34404(5) 0.48383(6) 0.12357(4) 0.0323(3) Uani 1 1 d . U . . .
Se5 Se 0.46444(5) 0.50763(5) 0.18827(4) 0.0297(3) Uani 1 1 d . U . . .
Se3 Se 0.47364(5) 0.35383(5) 0.14562(4) 0.0285(3) Uani 1 1 d . U . . .
Se2 Se 0.53584(5) 0.44137(5) 0.24511(4) 0.0264(3) Uani 1 1 d . U . . .
Se6 Se 0.49473(5) 0.47638(5) 0.07796(4) 0.0313(3) Uani 1 1 d . U . . .
Se4 Se 0.62558(5) 0.51476(5) 0.15083(4) 0.0300(3) Uani 1 1 d . U . . .
Se7 Se 0.51336(6) 0.63637(5) 0.11741(4) 0.0348(3) Uani 1 1 d . U . . .
Se8 Se 0.42115(5) 0.55964(5) 0.02448(4) 0.0294(3) Uani 1 1 d . U . . .
Se1 Se 0.61906(5) 0.37049(5) 0.21398(5) 0.0306(3) Uani 1 1 d . U . . .
N3 N 0.5997(4) 0.6733(4) 0.3437(3) 0.026(2) Uani 1 1 d . . . . .
N4 N 0.5886(4) 0.6547(4) 0.2611(3) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.5805(5) 0.7517(5) 0.2810(4) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.4912(5) 0.6780(5) 0.3502(4) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.4882(4) 0.5851(5) 0.3241(3) 0.034(3) Uani 1 1 d . . . . .
N6 N 0.4841(5) 0.6664(6) 0.2549(4) 0.042(3) Uani 1 1 d . . . . .
C16 C 0.6357(5) 0.6578(5) 0.2789(4) 0.029(3) Uani 1 1 d . . . . .
C15 C 0.6391(5) 0.6635(5) 0.3259(4) 0.029(3) Uani 1 1 d . . . . .
C14 C 0.6808(5) 0.6608(5) 0.3497(4) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.7063 0.6521 0.3367 0.037 Uiso 1 1 calc R . . . .
C12 C 0.6432(7) 0.6821(9) 0.4122(5) 0.063(5) Uani 1 1 d . . . . .
H12 H 0.6434 0.6878 0.4418 0.075 Uiso 1 1 calc R . . . .
C17 C 0.6773(5) 0.6568(5) 0.2524(4) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.7099 0.6603 0.2649 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4549(6) 0.6297(6) 0.3739(5) 0.040(3) Uani 1 1 d . . . . .
C25 C 0.5577(7) 0.7630(7) 0.2477(5) 0.049(4) Uani 1 1 d . . . . .
C27 C 0.4716(10) 0.7156(10) 0.1953(7) 0.071(6) Uani 1 1 d . . . . .
H27 H 0.4853 0.7489 0.1794 0.085 Uiso 1 1 calc R . . . .
C20 C 0.5839(6) 0.6504(7) 0.2176(5) 0.044(4) Uani 1 1 d . . . . .
H20 H 0.5521 0.6487 0.2049 0.052 Uiso 1 1 calc R . . . .
C19 C 0.6229(7) 0.6484(8) 0.1914(5) 0.050(4) Uani 1 1 d . . . . .
H19 H 0.6176 0.6453 0.1617 0.060 Uiso 1 1 calc R . . . .
C30 C 0.4368(6) 0.6205(8) 0.2420(5) 0.048(4) Uani 1 1 d . . . . .
H30 H 0.4242 0.5866 0.2569 0.058 Uiso 1 1 calc R . . . .
C7 C 0.4255(7) 0.6330(9) 0.4083(6) 0.063(5) Uani 1 1 d . . . . .
H7 H 0.4017 0.6005 0.4239 0.075 Uiso 1 1 calc R . . . .
C5 C 0.4538(6) 0.5780(7) 0.3581(5) 0.047(4) Uani 1 1 d . . . . .
C18 C 0.6711(7) 0.6510(7) 0.2098(5) 0.044(4) Uani 1 1 d . . . . .
H18 H 0.6980 0.6488 0.1927 0.053 Uiso 1 1 calc R . . . .
C1 C 0.4894(7) 0.5401(6) 0.3076(6) 0.047(4) Uani 1 1 d . . . . .
H1 H 0.5124 0.5444 0.2841 0.056 Uiso 1 1 calc R . . . .
C11 C 0.6032(6) 0.6842(7) 0.3860(4) 0.043(4) Uani 1 1 d . . . . .
H11 H 0.5778 0.6935 0.3983 0.051 Uiso 1 1 calc R . . . .
C26 C 0.5035(7) 0.7146(8) 0.2326(5) 0.050(4) Uani 1 1 d . . . . .
C21 C 0.6295(8) 0.7934(6) 0.2973(6) 0.057(5) Uani 1 1 d . . . . .
H21 H 0.6451 0.7854 0.3210 0.069 Uiso 1 1 calc R . . . .
C10 C 0.4951(8) 0.7286(8) 0.3620(6) 0.058(4) Uani 1 1 d . . . . .
H10 H 0.5178 0.7614 0.3464 0.069 Uiso 1 1 calc R . . . .
C8 C 0.4310(8) 0.6848(10) 0.4200(6) 0.070(6) Uani 1 1 d . . . . .
H8 H 0.4111 0.6874 0.4434 0.084 Uiso 1 1 calc R . . . .
C2 C 0.4553(9) 0.4858(8) 0.3265(7) 0.072(6) Uani 1 1 d . . . . .
H2 H 0.4566 0.4547 0.3155 0.086 Uiso 1 1 calc R . . . .
C13 C 0.6831(7) 0.6714(8) 0.3932(6) 0.059(5) Uani 1 1 d . . . . .
H13 H 0.7115 0.6715 0.4099 0.070 Uiso 1 1 calc R . . . .
C22 C 0.6570(10) 0.8460(8) 0.2809(8) 0.084(7) Uani 1 1 d . . . . .
H22 H 0.6913 0.8738 0.2923 0.101 Uiso 1 1 calc R . . . .
C9 C 0.4651(8) 0.7303(9) 0.3972(7) 0.074(6) Uani 1 1 d . . . . .
H9 H 0.4690 0.7649 0.4053 0.088 Uiso 1 1 calc R . . . .
C29 C 0.4052(8) 0.6218(11) 0.2064(7) 0.080(7) Uani 1 1 d . . . . .
H29 H 0.3716 0.5897 0.1983 0.095 Uiso 1 1 calc R . . . .
C28 C 0.4254(10) 0.6721(12) 0.1837(6) 0.076(6) Uani 1 1 d . . . . .
H28 H 0.4053 0.6741 0.1601 0.092 Uiso 1 1 calc R . . . .
C24 C 0.5843(11) 0.8177(10) 0.2303(8) 0.086(7) Uani 1 1 d . . . . .
H24 H 0.5671 0.8250 0.2071 0.104 Uiso 1 1 calc R . . . .
C4 C 0.4199(9) 0.5252(9) 0.3760(7) 0.074(6) Uani 1 1 d . . . . .
H4 H 0.3960 0.5208 0.3989 0.089 Uiso 1 1 calc R . . . .
C3 C 0.4215(9) 0.4787(8) 0.3597(7) 0.077(6) Uani 1 1 d . . . . .
H3 H 0.3992 0.4430 0.3718 0.092 Uiso 1 1 calc R . . . .
C23 C 0.6305(15) 0.8576(12) 0.2446(9) 0.121(11) Uani 1 1 d . . . . .
H23 H 0.6472 0.8934 0.2322 0.145 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
Sn2 Se5 2.5184(14) . ?
Sn2 Se3 2.5809(14) . ?
Sn2 Se2 2.7679(15) . ?
Sn2 Se6 2.7201(15) . ?
Sn2 Se4 2.5556(14) . ?
Sn3 Se9 2.5503(14) . ?
Sn3 Se5 2.6842(16) . ?
Sn3 Se6 2.5216(15) . ?
Sn3 Se7 2.5230(15) . ?
Sn3 Se8 2.8870(15) . ?
Sn1 Se3 2.5549(14) . ?
Sn1 Se2 2.7750(14) . ?
Sn1 Se7 2.5218(15) 17_544 ?
Sn1 Se8 2.7176(14) 17_544 ?
Sn1 Se1 2.5606(14) . ?
Sn4 Se9 2.5366(15) . ?
Sn4 Se2 2.7127(14) 12_454 ?
Sn4 Se4 2.5504(15) 12_454 ?
Sn4 Se8 2.7714(15) . ?
Sn4 Se1 2.5612(14) 12_454 ?
Ru1 N3 2.065(10) . ?
Ru1 N4 2.050(9) . ?
Ru1 N5 2.091(12) . ?
Ru1 N2 2.053(11) . ?
Ru1 N1 2.073(11) . ?
Ru1 N6 2.063(11) . ?
Se2 Sn4 2.7129(14) 18_554 ?
Se4 Sn4 2.5505(15) 18_554 ?
Se7 Sn1 2.5219(15) 11_554 ?
Se8 Sn1 2.7175(14) 11_554 ?
Se1 Sn4 2.5608(14) 18_554 ?
N3 C15 1.349(15) . ?
N3 C11 1.339(17) . ?
N4 C16 1.361(15) . ?
N4 C20 1.355(18) . ?
N5 C25 1.317(19) . ?
N5 C21 1.35(2) . ?
N2 C6 1.396(19) . ?
N2 C10 1.379(19) . ?
N1 C5 1.357(18) . ?
N1 C1 1.345(18) . ?
N6 C30 1.33(2) . ?
N6 C26 1.34(2) . ?
C16 C15 1.462(16) . ?
C16 C17 1.412(18) . ?
C15 C14 1.386(16) . ?
C14 C13 1.37(2) . ?
C12 C11 1.38(2) . ?
C12 C13 1.39(2) . ?
C17 C18 1.331(19) . ?
C6 C7 1.36(2) . ?
C6 C5 1.48(2) . ?
C25 C26 1.48(2) . ?
C25 C24 1.40(3) . ?
C27 C26 1.46(2) . ?
C27 C28 1.27(3) . ?
C20 C19 1.358(19) . ?
C19 C18 1.40(2) . ?
C30 C29 1.41(2) . ?
C7 C8 1.39(3) . ?
C5 C4 1.38(2) . ?
C1 C2 1.42(2) . ?
C21 C22 1.34(3) . ?
C10 C9 1.38(3) . ?
C8 C9 1.32(3) . ?
C2 C3 1.33(3) . ?
C22 C23 1.45(4) . ?
C29 C28 1.39(3) . ?
C24 C23 1.26(4) . ?
C4 C3 1.38(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
Se5 Sn2 Se3 124.76(5) . . ?
Se5 Sn2 Se2 88.58(5) . . ?
Se5 Sn2 Se6 90.28(4) . . ?
Se5 Sn2 Se4 122.55(5) . . ?
Se3 Sn2 Se2 88.85(4) . . ?
Se3 Sn2 Se6 89.59(5) . . ?
Se6 Sn2 Se2 177.08(5) . . ?
Se4 Sn2 Se3 112.45(5) . . ?
Se4 Sn2 Se2 87.73(4) . . ?
Se4 Sn2 Se6 95.15(5) . . ?
Se9 Sn3 Se5 87.35(5) . . ?
Se9 Sn3 Se8 85.89(4) . . ?
Se5 Sn3 Se8 171.47(5) . . ?
Se6 Sn3 Se9 122.25(5) . . ?
Se6 Sn3 Se5 91.04(5) . . ?
Se6 Sn3 Se7 117.18(5) . . ?
Se6 Sn3 Se8 96.96(5) . . ?
Se7 Sn3 Se9 120.56(6) . . ?
Se7 Sn3 Se5 92.79(5) . . ?
Se7 Sn3 Se8 86.19(4) . . ?
Se3 Sn1 Se2 89.22(4) . . ?
Se3 Sn1 Se8 89.91(4) . 17_544 ?
Se3 Sn1 Se1 114.90(5) . . ?
Se7 Sn1 Se3 123.07(5) 17_544 . ?
Se7 Sn1 Se2 82.31(4) 17_544 . ?
Se7 Sn1 Se8 89.95(5) 17_544 17_544 ?
Se7 Sn1 Se1 121.18(6) 17_544 . ?
Se8 Sn1 Se2 170.14(5) 17_544 . ?
Se1 Sn1 Se2 89.67(4) . . ?
Se1 Sn1 Se8 99.59(5) . 17_544 ?
Se9 Sn4 Se2 87.81(5) . 12_454 ?
Se9 Sn4 Se4 124.78(5) . 12_454 ?
Se9 Sn4 Se8 88.64(5) . . ?
Se9 Sn4 Se1 120.03(6) . 12_454 ?
Se2 Sn4 Se8 168.65(5) 12_454 . ?
Se4 Sn4 Se2 89.04(4) 12_454 12_454 ?
Se4 Sn4 Se8 84.14(4) 12_454 . ?
Se4 Sn4 Se1 115.14(5) 12_454 12_454 ?
Se1 Sn4 Se2 91.06(4) 12_454 12_454 ?
Se1 Sn4 Se8 100.05(5) 12_454 . ?
N3 Ru1 N5 97.4(4) . . ?
N3 Ru1 N1 86.7(4) . . ?
N4 Ru1 N3 78.4(4) . . ?
N4 Ru1 N5 86.2(4) . . ?
N4 Ru1 N2 172.6(4) . . ?
N4 Ru1 N1 98.2(4) . . ?
N4 Ru1 N6 94.8(4) . . ?
N2 Ru1 N3 94.7(4) . . ?
N2 Ru1 N5 97.3(5) . . ?
N2 Ru1 N1 78.8(5) . . ?
N2 Ru1 N6 92.3(4) . . ?
N1 Ru1 N5 174.6(4) . . ?
N6 Ru1 N3 172.1(5) . . ?
N6 Ru1 N5 78.1(5) . . ?
N6 Ru1 N1 98.3(5) . . ?
Sn4 Se9 Sn3 99.12(5) . . ?
Sn2 Se5 Sn3 89.56(5) . . ?
Sn1 Se3 Sn2 93.47(5) . . ?
Sn2 Se2 Sn1 84.86(4) . . ?
Sn4 Se2 Sn2 85.52(4) 18_554 . ?
Sn4 Se2 Sn1 83.71(4) 18_554 . ?
Sn3 Se6 Sn2 88.69(5) . . ?
Sn4 Se4 Sn2 93.57(5) 18_554 . ?
Sn1 Se7 Sn3 98.12(5) 11_554 . ?
Sn1 Se8 Sn3 85.63(4) 11_554 . ?
Sn1 Se8 Sn4 119.43(5) 11_554 . ?
Sn4 Se8 Sn3 86.32(4) . . ?
Sn1 Se1 Sn4 91.30(5) . 18_554 ?
C15 N3 Ru1 115.8(8) . . ?
C11 N3 Ru1 126.0(8) . . ?
C11 N3 C15 118.1(11) . . ?
C16 N4 Ru1 115.8(8) . . ?
C20 N4 Ru1 126.5(9) . . ?
C20 N4 C16 117.1(10) . . ?
C25 N5 Ru1 115.7(11) . . ?
C25 N5 C21 118.8(14) . . ?
C21 N5 Ru1 125.4(11) . . ?
C6 N2 Ru1 116.5(9) . . ?
C10 N2 Ru1 125.7(11) . . ?
C10 N2 C6 117.7(13) . . ?
C5 N1 Ru1 115.6(10) . . ?
C1 N1 Ru1 124.7(10) . . ?
C1 N1 C5 119.7(13) . . ?
C30 N6 Ru1 125.1(11) . . ?
C30 N6 C26 119.3(14) . . ?
C26 N6 Ru1 115.1(10) . . ?
N4 C16 C15 114.8(10) . . ?
N4 C16 C17 120.2(11) . . ?
C17 C16 C15 125.0(11) . . ?
N3 C15 C16 114.5(10) . . ?
N3 C15 C14 123.1(12) . . ?
C14 C15 C16 122.3(11) . . ?
C13 C14 C15 117.6(12) . . ?
C11 C12 C13 118.3(15) . . ?
C18 C17 C16 121.6(12) . . ?
N2 C6 C5 112.9(12) . . ?
C7 C6 N2 120.9(15) . . ?
C7 C6 C5 126.2(16) . . ?
N5 C25 C26 114.7(13) . . ?
N5 C25 C24 119.8(18) . . ?
C24 C25 C26 125.5(17) . . ?
C28 C27 C26 122(2) . . ?
N4 C20 C19 123.7(13) . . ?
C20 C19 C18 119.1(13) . . ?
N6 C30 C29 121.8(19) . . ?
C6 C7 C8 120.1(18) . . ?
N1 C5 C6 116.1(13) . . ?
N1 C5 C4 121.0(16) . . ?
C4 C5 C6 122.9(15) . . ?
C17 C18 C19 118.1(12) . . ?
N1 C1 C2 119.4(15) . . ?
N3 C11 C12 122.5(13) . . ?
N6 C26 C25 116.0(13) . . ?
N6 C26 C27 118.9(18) . . ?
C27 C26 C25 125.1(17) . . ?
C22 C21 N5 123(2) . . ?
C9 C10 N2 119.6(18) . . ?
C9 C8 C7 118.7(16) . . ?
C3 C2 C1 121.0(18) . . ?
C14 C13 C12 120.2(14) . . ?
C21 C22 C23 117(2) . . ?
C8 C9 C10 122.9(18) . . ?
C28 C29 C30 118.4(19) . . ?
C27 C28 C29 119.7(19) . . ?
C23 C24 C25 123(2) . . ?
C5 C4 C3 119.7(17) . . ?
C2 C3 C4 119.2(18) . . ?
C24 C23 C22 118(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.258(11)
2 0.742(11)
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.133 278 41 ' '
2 0.000 0.000 0.633 278 41 ' '
3 0.667 0.333 0.467 263 39 ' '
4 0.667 0.333 0.967 263 39 ' '
5 0.333 0.667 0.300 262 39 ' '
6 0.333 0.667 0.800 262 39 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_vrf_PLAT342_1_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02844 Ang.
RESPONSE: This is because the moderate data quanlity casude by the twined and disordered nature of the crystal even though the crystal grew in good shape and size.
;
_vrf_PLAT232_1_sq                
;
PROBLEM: Hirshfeld Test Diff (M-X) Sn4      --Se8       .       11.3 s.u
RESPONSE: This is because the moderate data quanlity casude by the twined and disordered nature of the crystal even though the crystal grew in good shape and size.
;

# END VALIDATION REPLY FORM





