# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1990957'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Environmental Science, Hebei University
China
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C24 H40 Cs16 N24 O16 S24)'
_chemical_formula_sum            'C6 H10 Cs4 N6 O4 S6'
_chemical_formula_weight         954.20
_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'
Cs Cs -0.3680 2.1192 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   21.961(5)
_cell_length_b                   11.928(3)
_cell_length_c                   8.903(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2332.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.560
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    6.764
_exptl_absorpt_correction_T_max  0.6299
_exptl_absorpt_correction_T_min  0.5693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0559 before and 0.0454 after correction. The Ratio of minimum to maximum transmission is 0.9038. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                1970
_reflns_number_total             2819
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+5.9056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.4 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B = O3-H3A = O3-H3B = O1-H1B = O1-H1A
 0.88 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.47807(2) 0.51074(3) 0.25784(4) 0.05115(14) Uani 1 1 d . . . . .
Cs2 Cs 0.78492(2) 0.99790(3) 0.17127(5) 0.05791(15) Uani 1 1 d . . . . .
S1 S 0.75168(9) 0.750000 -0.1413(2) 0.0451(5) Uani 1 2 d S T P . .
S2 S 0.70799(10) 0.750000 0.4344(2) 0.0462(5) Uani 1 2 d S T P . .
S3 S 0.52440(9) 0.750000 0.0439(3) 0.0456(5) Uani 1 2 d S T P . .
S4 S 0.63565(6) 0.47229(10) 0.02882(16) 0.0368(3) Uani 1 1 d . . . . .
S5 S 0.53807(9) 0.250000 0.4770(2) 0.0400(5) Uani 1 2 d S T P . .
N1 N 0.7212(2) 0.750000 0.1447(7) 0.0290(13) Uani 1 2 d S T P . .
N2 N 0.6184(3) 0.750000 0.2346(7) 0.0318(14) Uani 1 2 d S T P . .
N3 N 0.6407(2) 0.750000 -0.0216(6) 0.0259(12) Uani 1 2 d S T P . .
H3 H 0.627895 0.750000 -0.112936 0.031 Uiso 1 2 calc RS T P . .
N4 N 0.6306(2) 0.250000 0.0461(7) 0.0277(13) Uani 1 2 d S T P . .
H4 H 0.645293 0.249999 -0.043392 0.033 Uiso 1 2 calc RS T P . .
N5 N 0.59362(17) 0.3496(3) 0.2517(5) 0.0286(9) Uani 1 1 d . . . . .
C1 C 0.7017(3) 0.750000 0.0040(8) 0.0271(15) Uani 1 2 d S T P . .
C2 C 0.6795(3) 0.750000 0.2562(9) 0.0317(16) Uani 1 2 d S T P . .
C3 C 0.5987(3) 0.750000 0.0926(8) 0.0295(15) Uani 1 2 d S T P . .
C4 C 0.61918(19) 0.3496(4) 0.1153(6) 0.0254(10) Uani 1 1 d . . . . .
C5 C 0.5791(3) 0.250000 0.3126(8) 0.0279(15) Uani 1 2 d S T P . .
O1 O 0.6045(2) 0.5285(4) 0.4557(6) 0.0641(13) Uani 1 1 d D . . . .
H1A H 0.610(3) 0.480(5) 0.383(6) 0.090 Uiso 1 1 d DR . . . .
H1B H 0.608(3) 0.591(4) 0.406(8) 0.090 Uiso 1 1 d DR . . . .
O2 O 0.6001(3) 0.750000 -0.3238(7) 0.0626(18) Uani 1 2 d DS T P . .
H2A H 0.623(4) 0.750000 -0.404(7) 0.088 Uiso 1 2 d DRS T P . .
H2B H 0.563(2) 0.750000 -0.359(12) 0.088 Uiso 1 2 d DRS T P . .
O3 O 0.8482(3) 0.750000 0.2186(7) 0.0618(18) Uani 1 2 d DS T P . .
H3A H 0.872(4) 0.750000 0.139(7) 0.087 Uiso 1 2 d DRS T P . .
H3B H 0.812(2) 0.750000 0.178(11) 0.087 Uiso 1 2 d DRS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 S3 3.5785(16) . ?
Cs1 S3 4.1103(18) 5_665 ?
Cs1 S4 4.0427(16) . ?
Cs1 S4 3.5766(16) 5_665 ?
Cs1 S5 3.9006(15) . ?
Cs1 S5 3.7208(15) 5_666 ?
Cs1 N5 3.184(4) . ?
Cs1 C4 3.861(4) . ?
Cs1 C5 3.851(4) . ?
Cs1 O1 3.164(5) 5_666 ?
Cs1 O1 3.295(5) . ?
Cs1 O2 3.600(3) 5_665 ?
Cs2 S1 4.1253(18) . ?
Cs2 S1 3.5319(14) 2_675 ?
Cs2 S2 4.1333(17) . ?
Cs2 S2 3.6763(15) 2_674 ?
Cs2 S4 3.5330(16) 7_575 ?
Cs2 S4 3.6428(16) 8_766 ?
Cs2 N1 3.280(2) . ?
Cs2 C1 3.781(4) . ?
Cs2 C2 3.831(5) . ?
Cs2 O1 3.117(6) 8_765 ?
Cs2 O3 3.294(3) . ?
S1 C1 1.696(7) . ?
S2 C2 1.706(8) . ?
S3 C3 1.688(7) . ?
S4 C4 1.693(5) . ?
S5 C5 1.719(7) . ?
N1 C1 1.323(9) . ?
N1 C2 1.350(9) . ?
N2 C2 1.354(8) . ?
N2 C3 1.337(9) . ?
N3 C1 1.360(8) . ?
N3 C3 1.374(8) . ?
N4 C4 1.361(5) . ?
N4 C4 1.361(5) 7_565 ?
N5 C4 1.338(6) . ?
N5 C5 1.344(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Cs1 S3 105.03(2) . 5_665 ?
S3 Cs1 S4 65.08(3) . . ?
S3 Cs1 S5 75.71(4) . 5_666 ?
S3 Cs1 S5 143.71(4) . . ?
S3 Cs1 C4 89.65(8) . . ?
S3 Cs1 C5 123.19(10) . . ?
S3 Cs1 O2 155.68(11) . 5_665 ?
S4 Cs1 S3 64.35(4) 5_665 5_665 ?
S4 Cs1 S3 76.92(4) 5_665 . ?
S4 Cs1 S3 66.16(3) . 5_665 ?
S4 Cs1 S4 104.14(3) 5_665 . ?
S4 Cs1 S5 110.05(4) 5_665 5_666 ?
S4 Cs1 S5 129.64(3) 5_665 . ?
S4 Cs1 C4 110.74(8) 5_665 . ?
S4 Cs1 C5 122.57(10) 5_665 . ?
S4 Cs1 O2 80.36(10) 5_665 5_665 ?
S5 Cs1 S3 173.66(4) 5_666 5_665 ?
S5 Cs1 S3 74.23(4) . 5_665 ?
S5 Cs1 S4 82.68(4) . . ?
S5 Cs1 S4 119.25(4) 5_666 . ?
S5 Cs1 S5 109.05(2) 5_666 . ?
S5 Cs1 C4 131.83(7) 5_666 . ?
S5 Cs1 C5 126.44(10) 5_666 . ?
N5 Cs1 S3 104.22(8) . . ?
N5 Cs1 S3 62.77(8) . 5_665 ?
N5 Cs1 S4 125.34(8) . 5_665 ?
N5 Cs1 S4 40.58(7) . . ?
N5 Cs1 S5 42.10(8) . . ?
N5 Cs1 S5 123.36(8) . 5_666 ?
N5 Cs1 C4 18.93(10) . . ?
N5 Cs1 C5 19.18(11) . . ?
N5 Cs1 O1 51.43(11) . . ?
N5 Cs1 O2 82.03(11) . 5_665 ?
C4 Cs1 S3 54.48(7) . 5_665 ?
C4 Cs1 S4 24.60(7) . . ?
C4 Cs1 S5 59.76(8) . . ?
C5 Cs1 S3 58.62(10) . 5_665 ?
C5 Cs1 S4 58.60(10) . . ?
C5 Cs1 S5 25.61(11) . . ?
C5 Cs1 C4 34.63(12) . . ?
O1 Cs1 S3 89.64(9) . . ?
O1 Cs1 S3 135.22(9) 5_666 . ?
O1 Cs1 S3 114.16(9) . 5_665 ?
O1 Cs1 S3 114.04(8) 5_666 5_665 ?
O1 Cs1 S4 151.68(11) 5_666 . ?
O1 Cs1 S4 165.08(9) . 5_665 ?
O1 Cs1 S4 63.62(9) . . ?
O1 Cs1 S4 100.57(10) 5_666 5_665 ?
O1 Cs1 S5 72.04(9) . 5_666 ?
O1 Cs1 S5 70.88(10) 5_666 . ?
O1 Cs1 S5 63.09(8) 5_666 5_666 ?
O1 Cs1 S5 59.95(8) . . ?
O1 Cs1 N5 112.42(12) 5_666 . ?
O1 Cs1 C4 62.07(11) . . ?
O1 Cs1 C4 130.63(12) 5_666 . ?
O1 Cs1 C5 59.92(12) . . ?
O1 Cs1 C5 96.24(14) 5_666 . ?
O1 Cs1 O1 93.52(13) 5_666 . ?
O1 Cs1 O2 111.71(13) . 5_665 ?
O1 Cs1 O2 57.82(12) 5_666 5_665 ?
O2 Cs1 S3 56.41(10) 5_665 5_665 ?
O2 Cs1 S4 113.10(9) 5_665 . ?
O2 Cs1 S5 52.46(10) 5_665 . ?
O2 Cs1 S5 120.90(10) 5_665 5_666 ?
O2 Cs1 C4 90.35(11) 5_665 . ?
O2 Cs1 C5 63.67(12) 5_665 . ?
S1 Cs2 Cs1 100.14(3) 2_675 4_565 ?
S1 Cs2 Cs1 104.89(3) . 4_565 ?
S1 Cs2 S1 152.71(3) 2_675 . ?
S1 Cs2 S2 78.30(4) . . ?
S1 Cs2 S2 104.37(4) 2_675 . ?
S1 Cs2 S2 65.44(5) 2_675 2_674 ?
S1 Cs2 S4 82.69(4) 2_675 7_575 ?
S1 Cs2 S4 76.55(4) 2_675 8_766 ?
S1 Cs2 C1 137.90(10) 2_675 . ?
S1 Cs2 C2 115.23(10) 2_675 . ?
S2 Cs2 Cs1 93.56(4) 2_674 4_565 ?
S2 Cs2 Cs1 107.68(3) . 4_565 ?
S2 Cs2 S1 101.93(4) 2_674 . ?
S2 Cs2 S2 158.059(15) 2_674 . ?
S2 Cs2 C1 115.73(10) 2_674 . ?
S2 Cs2 C2 140.36(11) 2_674 . ?
S4 Cs2 Cs1 166.60(3) 7_575 4_565 ?
S4 Cs2 Cs1 52.84(2) 8_766 4_565 ?
S4 Cs2 S1 70.48(3) 7_575 . ?
S4 Cs2 S1 127.89(3) 8_766 . ?
S4 Cs2 S2 84.04(4) 7_575 . ?
S4 Cs2 S2 123.34(4) 8_766 2_674 ?
S4 Cs2 S2 75.58(4) 7_575 2_674 ?
S4 Cs2 S2 68.93(4) 8_766 . ?
S4 Cs2 S4 140.04(4) 7_575 8_766 ?
S4 Cs2 C1 59.27(8) 7_575 . ?
S4 Cs2 C1 120.66(9) 8_766 . ?
S4 Cs2 C2 65.65(10) 7_575 . ?
S4 Cs2 C2 93.00(12) 8_766 . ?
N1 Cs2 Cs1 114.26(9) . 4_565 ?
N1 Cs2 S1 39.62(11) . . ?
N1 Cs2 S1 134.78(10) . 2_675 ?
N1 Cs2 S2 135.57(11) . 2_674 ?
N1 Cs2 S2 38.87(11) . . ?
N1 Cs2 S4 101.05(10) . 8_766 ?
N1 Cs2 S4 70.67(9) . 7_575 ?
N1 Cs2 C1 20.03(13) . . ?
N1 Cs2 C2 20.03(13) . . ?
N1 Cs2 O3 51.70(13) . . ?
C1 Cs2 Cs1 121.12(9) . 4_565 ?
C1 Cs2 S1 24.27(11) . . ?
C1 Cs2 S2 57.74(11) . . ?
C1 Cs2 C2 35.12(15) . . ?
C2 Cs2 Cs1 123.38(9) . 4_565 ?
C2 Cs2 S1 58.19(11) . . ?
C2 Cs2 S2 24.35(12) . . ?
O1 Cs2 Cs1 47.38(9) 8_765 4_565 ?
O1 Cs2 S1 78.85(9) 8_765 . ?
O1 Cs2 S1 111.63(9) 8_765 2_675 ?
O1 Cs2 S2 61.18(9) 8_765 2_674 ?
O1 Cs2 S2 138.70(8) 8_765 . ?
O1 Cs2 S4 100.06(9) 8_765 8_766 ?
O1 Cs2 S4 119.36(9) 8_765 7_575 ?
O1 Cs2 N1 113.19(13) 8_765 . ?
O1 Cs2 C1 103.04(13) 8_765 . ?
O1 Cs2 C2 133.07(12) 8_765 . ?
O1 Cs2 O3 81.66(13) 8_765 . ?
O3 Cs2 Cs1 62.76(9) . 4_565 ?
O3 Cs2 S1 61.16(11) . . ?
O3 Cs2 S1 143.11(12) . 2_675 ?
O3 Cs2 S2 142.15(12) . 2_674 ?
O3 Cs2 S2 57.19(11) . . ?
O3 Cs2 S4 121.86(10) . 7_575 ?
O3 Cs2 S4 67.10(11) . 8_766 ?
O3 Cs2 C1 63.41(13) . . ?
O3 Cs2 C2 62.43(13) . . ?
Cs2 S1 Cs2 75.45(2) 8_755 7_575 ?
Cs2 S1 Cs2 116.73(7) 8_755 2_674 ?
Cs2 S1 Cs2 75.45(2) 2_674 . ?
Cs2 S1 Cs2 91.57(5) 7_575 . ?
Cs2 S1 Cs2 165.76(5) 8_755 . ?
Cs2 S1 Cs2 165.76(5) 2_674 7_575 ?
C1 S1 Cs2 66.42(16) . 7_575 ?
C1 S1 Cs2 102.31(13) . 8_755 ?
C1 S1 Cs2 102.31(13) . 2_674 ?
C1 S1 Cs2 66.42(16) . . ?
Cs2 S2 Cs2 91.34(5) 7_575 . ?
Cs2 S2 Cs2 109.76(6) 2_675 8_756 ?
Cs2 S2 Cs2 153.25(6) 8_756 . ?
Cs2 S2 Cs2 73.90(2) 8_756 7_575 ?
Cs2 S2 Cs2 73.90(2) 2_675 . ?
Cs2 S2 Cs2 153.25(6) 2_675 7_575 ?
C2 S2 Cs2 123.31(6) . 2_675 ?
C2 S2 Cs2 123.31(6) . 8_756 ?
C2 S2 Cs2 67.84(16) . . ?
C2 S2 Cs2 67.84(16) . 7_575 ?
Cs1 S3 Cs1 105.78(6) 7_575 . ?
Cs1 S3 Cs1 98.34(6) 5_665 3_655 ?
Cs1 S3 Cs1 161.36(6) . 3_655 ?
Cs1 S3 Cs1 161.36(6) 7_575 5_665 ?
Cs1 S3 Cs1 74.97(2) 7_575 3_655 ?
Cs1 S3 Cs1 74.97(2) . 5_665 ?
C3 S3 Cs1 97.94(16) . . ?
C3 S3 Cs1 100.41(17) . 5_665 ?
C3 S3 Cs1 97.93(16) . 7_575 ?
C3 S3 Cs1 100.41(17) . 3_655 ?
Cs1 S4 Cs1 75.86(3) 5_665 . ?
Cs1 S4 Cs2 72.91(3) 5_665 8_755 ?
Cs2 S4 Cs1 127.00(4) 7_575 . ?
Cs2 S4 Cs1 153.95(4) 7_575 5_665 ?
Cs2 S4 Cs1 147.26(4) 8_755 . ?
Cs2 S4 Cs2 82.01(3) 7_575 8_755 ?
C4 S4 Cs1 102.96(16) . 5_665 ?
C4 S4 Cs1 71.69(16) . . ?
C4 S4 Cs2 124.90(17) . 8_755 ?
C4 S4 Cs2 97.01(15) . 7_575 ?
Cs1 S5 Cs1 70.95(2) 5_666 . ?
Cs1 S5 Cs1 153.73(6) 5_666 7_565 ?
Cs1 S5 Cs1 70.95(2) 3_646 7_565 ?
Cs1 S5 Cs1 100.17(5) 5_666 3_646 ?
Cs1 S5 Cs1 153.73(6) 3_646 . ?
Cs1 S5 Cs1 105.75(5) 7_565 . ?
C5 S5 Cs1 75.59(13) . 7_565 ?
C5 S5 Cs1 75.59(13) . . ?
C5 S5 Cs1 126.18(8) . 3_646 ?
C5 S5 Cs1 126.18(8) . 5_666 ?
Cs2 N1 Cs2 128.71(17) 7_575 . ?
C1 N1 Cs2 101.88(18) . 7_575 ?
C1 N1 Cs2 101.88(18) . . ?
C1 N1 C2 118.5(6) . . ?
C2 N1 Cs2 103.69(19) . 7_575 ?
C2 N1 Cs2 103.69(19) . . ?
C3 N2 C2 117.1(6) . . ?
C1 N3 C3 122.5(6) . . ?
C4 N4 C4 121.5(6) . 7_565 ?
C4 N5 Cs1 110.5(3) . . ?
C4 N5 C5 117.7(4) . . ?
C5 N5 Cs1 109.7(3) . . ?
Cs2 C1 Cs2 102.89(16) 7_575 . ?
S1 C1 Cs2 89.31(17) . . ?
S1 C1 Cs2 89.31(17) . 7_575 ?
N1 C1 Cs2 58.09(16) . 7_575 ?
N1 C1 Cs2 58.09(16) . . ?
N1 C1 S1 120.9(5) . . ?
N1 C1 N3 118.5(6) . . ?
N3 C1 Cs2 122.85(17) . 7_575 ?
N3 C1 Cs2 122.85(17) . . ?
N3 C1 S1 120.6(5) . . ?
Cs2 C2 Cs2 101.04(16) 7_575 . ?
S2 C2 Cs2 87.80(19) . . ?
S2 C2 Cs2 87.80(19) . 7_575 ?
N1 C2 Cs2 56.29(15) . 7_575 ?
N1 C2 Cs2 56.29(15) . . ?
N1 C2 S2 115.8(5) . . ?
N1 C2 N2 124.6(7) . . ?
N2 C2 Cs2 124.78(19) . . ?
N2 C2 Cs2 124.78(19) . 7_575 ?
N2 C2 S2 119.7(6) . . ?
N2 C3 S3 123.9(5) . . ?
N2 C3 N3 118.8(6) . . ?
N3 C3 S3 117.3(6) . . ?
S4 C4 Cs1 83.71(16) . . ?
N4 C4 Cs1 136.9(3) . . ?
N4 C4 S4 120.6(4) . . ?
N5 C4 Cs1 50.6(2) . . ?
N5 C4 S4 120.1(3) . . ?
N5 C4 N4 119.2(4) . . ?
Cs1 C5 Cs1 107.71(16) 7_565 . ?
S5 C5 Cs1 78.79(15) . . ?
S5 C5 Cs1 78.79(15) . 7_565 ?
N5 C5 Cs1 51.1(2) . . ?
N5 C5 Cs1 51.1(2) 7_565 7_565 ?
N5 C5 Cs1 143.1(4) 7_565 . ?
N5 C5 Cs1 143.1(4) . 7_565 ?
N5 C5 S5 117.9(3) 7_565 . ?
N5 C5 S5 117.9(3) . . ?
N5 C5 N5 124.2(6) 7_565 . ?
Cs1 O1 Cs1 86.48(13) 5_666 . ?
Cs2 O1 Cs1 168.03(16) 8_756 . ?
Cs2 O1 Cs1 86.16(13) 8_756 5_666 ?
Cs1 O2 Cs1 119.49(17) 5_665 3_655 ?
Cs2 O3 Cs2 127.66(18) 7_575 . ?

_olex2_submission_special_instructions 'No special instructions were received'
