# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 
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data_181121g_sq
_database_code_depnum_ccdc_archive 'CCDC 1918381'
loop_
_audit_author_name
_audit_author_address
Wang
;North University of China
China
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C118 H84 Cd8 N4 O50, C13 H22 Cd N2 O4'
_chemical_formula_sum            'C131 H106 Cd9 N6 O54'
_chemical_formula_weight         3639.81
_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'
Cd Cd -0.8075 1.2024 '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'

_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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9850(12)
_cell_length_b                   25.773(2)
_cell_length_c                   25.773(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9289.5(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      19.664
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8956
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3596
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43686
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                4665
_reflns_number_total             8367
_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 v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.547
_refine_diff_density_min         -3.480
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8367
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1003
_refine_ls_restrained_S_all      1.084
_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)+(0.1831P)²+11.5270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N1-C24 = C24-C25 = C25-C26 = N2-C32 = C32-C31 = C31-C30
 1.39 with sigma of 0.01
 N1-C25 = C24-C26 = N2-C31 = C32-C30
 2.37 with sigma of 0.01
 C26-C27 = C30-C29
 1.5 with sigma of 0.01
 C27-C29 = C26-C28 = C28-C30
 2.53 with sigma of 0.02
 C27-C28 = C28-C29
 1.53 with sigma of 0.01
 C38-C35
 1.4 with sigma of 0.02
 C39-C38
 1.5 with sigma of 0.02
 C17-C23
 1.4 with sigma of 0.02
3. Restrained planarity
 N1, C24, C25, C26, C27
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cd2) = Uanis(O11)
5. Rigid body (RIGU) restrains
 Cd4, O15, O14, N3, C33, C34, C37, C35, C36, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N2, C24, C25, C26, C32, C31, C30, C27, C28, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H27A(0.5) H27B(0.5) H28A(0.5) H28B(0.5)
 H29A(0.5) H29B(0.5) Cd4(0.25) O15(0.5) H15A(0.5) H15B(0.5) O14(0.5) H14A(0.5)
 H14B(0.5) N3(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C37(0.5) H37(0.5)
 C35(0.5) C36(0.5) H36(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.25) H39A(0.25)
 H39B(0.25)
7.a Riding coordinates:
 O12(H12A,H12B), O13(H13A,H13B), O11(H11A,H11B), O15(H15A,H15B), O14(H14A,H14B)
7.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C38(H38A,H38B), C39(H39A,H39B)
7.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C18(H18), C25(H25), C20(H20), C32(H32), C14(H14), C31(H31), C5(H5),
 C21(H21), C6(H6), C12(H12), C3(H3), C10(H10), C33(H33), C34(H34), C37(H37),
 C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd3 Cd 0.63851(6) 0.84709(3) 0.04453(4) 0.0525(4) Uani 1 1 d . . . . .
Cd2 Cd 0.09070(12) 0.55512(6) 0.250000 0.0673(5) Uani 1 2 d S T P . .
Cd1 Cd 0.19626(9) 0.68607(5) 0.250000 0.0449(4) Uani 1 2 d S T P . .
O6 O 0.4665(7) 0.8392(3) 0.0640(4) 0.061(2) Uani 1 1 d . . . . .
O7 O -0.1868(8) 0.8552(5) 0.0148(6) 0.101(4) Uani 1 1 d . . . . .
O12 O 0.0507(8) 0.6385(5) 0.250000 0.058(3) Uani 1 2 d S T P . .
H12A H 0.016273 0.646198 0.223920 0.087 Uiso 0.5 1 d R . . . .
H12B H 0.016273 0.646198 0.276080 0.087 Uiso 0.5 1 d R . . . .
O10 O 0.1299(7) 0.7320(4) 0.1850(4) 0.063(2) Uani 1 1 d . . . . .
O9 O -0.0010(8) 0.6887(4) 0.1648(4) 0.078(3) Uani 1 1 d . . . . .
O13 O 0.6354(8) 0.8230(5) -0.0401(4) 0.091(4) Uani 1 1 d . . . . .
H13A H 0.609577 0.793323 -0.042704 0.136 Uiso 1 1 d R . . . .
H13B H 0.692127 0.818643 -0.051134 0.136 Uiso 1 1 d R . . . .
O8 O -0.2322(7) 0.8079(4) 0.0794(5) 0.076(3) Uani 1 1 d . . . . .
O1 O 0.2624(7) 0.6354(4) 0.1880(4) 0.064(3) Uani 1 1 d . . . . .
O3 O 0.3440(8) 0.4212(3) 0.0972(4) 0.071(3) Uani 1 1 d . . . . .
O4 O 0.3868(7) 0.4318(3) 0.0181(4) 0.064(3) Uani 1 1 d . . . . .
O2 O 0.1657(10) 0.5687(4) 0.1766(5) 0.115(5) Uani 1 1 d . . . . .
O5 O 0.5565(7) 0.7697(4) 0.0639(5) 0.074(3) Uani 1 1 d . . . . .
O11 O -0.0517(7) 0.5303(4) 0.3039(4) 0.0673(5) Uani 1 1 d . . . . .
H11A H -0.055341 0.529677 0.336826 0.101 Uiso 1 1 d R . . . .
H11B H -0.106951 0.521157 0.293646 0.101 Uiso 1 1 d R . . . .
N1 N 0.1506(18) 0.4677(9) 0.250000 0.131(7) Uani 1 2 d DS TU P . .
N2 N 0.6746(15) 0.2382(7) 0.250000 0.100(6) Uani 1 2 d DS TU P . .
C24 C 0.1583(13) 0.4408(7) 0.2960(6) 0.156(7) Uani 1 1 d D U . . .
H24 H 0.148918 0.458032 0.327307 0.187 Uiso 1 1 calc R . . . .
C16 C 0.1208(9) 0.7700(4) 0.0769(5) 0.044(3) Uani 1 1 d . . . . .
C18 C -0.0458(9) 0.7732(5) 0.0997(5) 0.050(3) Uani 1 1 d . . . . .
H18 H -0.094920 0.762729 0.121614 0.060 Uiso 1 1 calc R . . . .
C25 C 0.1797(14) 0.3889(7) 0.2961(6) 0.167(9) Uani 1 1 d D U . . .
H25 H 0.183904 0.371063 0.327419 0.200 Uiso 1 1 calc R . . . .
C8 C 0.3610(9) 0.4493(5) 0.0620(6) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.1952(16) 0.3630(9) 0.250000 0.193(13) Uani 1 2 d DS TU P . .
C20 C 0.0088(10) 0.8238(5) 0.0275(5) 0.055(4) Uani 1 1 d . . . . .
H20 H -0.002665 0.847070 0.000615 0.066 Uiso 1 1 calc R . . . .
C32 C 0.6389(13) 0.2621(9) 0.2935(6) 0.134(6) Uani 1 1 d D U . . .
H32 H 0.678795 0.273696 0.319902 0.161 Uiso 1 1 calc R . . . .
C14 C 0.3979(8) 0.7049(4) 0.0756(4) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.459274 0.690990 0.074556 0.045 Uiso 1 1 calc R . . . .
C31 C 0.5398(13) 0.2682(11) 0.2962(6) 0.172(7) Uani 1 1 d D U . . .
H31 H 0.506073 0.262645 0.326841 0.207 Uiso 1 1 calc R . . . .
C17 C 0.0442(8) 0.7554(4) 0.1087(5) 0.045(3) Uani 1 1 d D . . . .
C30 C 0.4938(15) 0.2833(16) 0.250000 0.181(8) Uani 1 2 d DS TU P . .
C2 C 0.2882(9) 0.5799(4) 0.1159(5) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.2159(16) 0.3066(10) 0.250000 0.183(8) Uani 1 2 d DS TU P . .
H27A H 0.183103 0.292643 0.219913 0.219 Uiso 0.5 1 calc R . . . .
H27B H 0.183103 0.292643 0.280087 0.219 Uiso 0.5 1 calc R . . . .
C22 C -0.1685(11) 0.8243(6) 0.0489(7) 0.070(4) Uani 1 1 d . . . . .
C28 C 0.3124(16) 0.2820(10) 0.250000 0.194(9) Uani 1 2 d DS TU P . .
H28A H 0.315512 0.259611 0.219786 0.233 Uiso 0.5 1 calc R . . . .
H28B H 0.315512 0.259611 0.280214 0.233 Uiso 0.5 1 calc R . . . .
C5 C 0.3964(10) 0.5413(5) 0.0352(6) 0.058(4) Uani 1 1 d . . . . .
H5 H 0.432304 0.528416 0.007744 0.070 Uiso 1 1 calc R . . . .
C29 C 0.4022(17) 0.3148(11) 0.250000 0.181(8) Uani 1 2 d DS TU P . .
H29A H 0.401652 0.336983 0.280388 0.217 Uiso 0.5 1 calc R . . . .
H29B H 0.401652 0.336983 0.219612 0.217 Uiso 0.5 1 calc R . . . .
C19 C -0.0668(9) 0.8065(5) 0.0591(6) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.0999(9) 0.8058(5) 0.0368(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.149584 0.817749 0.016059 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3333(8) 0.6147(4) 0.0805(5) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.3531(9) 0.5071(4) 0.0684(5) 0.049(3) Uani 1 1 d . . . . .
C6 C 0.3888(9) 0.5938(4) 0.0412(6) 0.059(4) Uani 1 1 d . . . . .
H6 H 0.421182 0.615719 0.018567 0.071 Uiso 1 1 calc R . . . .
C11 C 0.2168(8) 0.7481(4) 0.0788(4) 0.040(3) Uani 1 1 d . . . . .
C23 C 0.0594(10) 0.7229(5) 0.1554(5) 0.053(3) Uani 1 1 d D . . . .
C12 C 0.2966(8) 0.7787(4) 0.0718(5) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.288814 0.814202 0.067148 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3212(9) 0.6721(4) 0.0811(5) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.3865(8) 0.7585(4) 0.0715(5) 0.043(3) Uani 1 1 d . . . . .
C1 C 0.2365(12) 0.5984(5) 0.1627(6) 0.069(4) Uani 1 1 d . . . . .
C15 C 0.4739(9) 0.7921(4) 0.0656(5) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.3010(10) 0.5275(5) 0.1085(6) 0.067(4) Uani 1 1 d . . . . .
H3 H 0.272833 0.504725 0.131980 0.081 Uiso 1 1 calc R . . . .
C10 C 0.2282(8) 0.6954(4) 0.0842(5) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.174874 0.674568 0.089955 0.054 Uiso 1 1 calc R . . . .
Cd4 Cd 0.000000 1.000000 0.000000 0.0844(11) Uani 0.5 2 d S TU P . .
O15 O -0.1449(17) 0.9623(11) -0.0090(9) 0.103(8) Uani 0.5 1 d . U . . .
H15A H -0.142280 0.930480 -0.000403 0.155 Uiso 0.5 1 d R . . . .
H15B H -0.199930 0.969480 0.004167 0.155 Uiso 0.5 1 d R . . . .
O14 O 0.055(2) 0.9386(9) -0.0641(11) 0.123(10) Uani 0.5 1 d . U . . .
H14A H 0.085099 0.955551 -0.087021 0.185 Uiso 0.5 1 d R . . . .
H14B H 0.006179 0.926611 -0.080001 0.185 Uiso 0.5 1 d R . . . .
N3 N 0.030(2) 0.9512(11) 0.0674(11) 0.087(7) Uani 0.5 1 d . U . . .
C33 C 0.118(3) 0.9354(15) 0.0779(19) 0.108(11) Uani 0.5 1 d . U . . .
H33 H 0.167394 0.947587 0.057182 0.129 Uiso 0.5 1 calc R . . . .
C34 C 0.143(3) 0.8984(13) 0.1218(16) 0.098(9) Uani 0.5 1 d . U . . .
H34 H 0.203342 0.883747 0.125767 0.118 Uiso 0.5 1 calc R . . . .
C37 C -0.041(3) 0.9391(16) 0.1015(16) 0.108(11) Uani 0.5 1 d . U . . .
H37 H -0.098032 0.957184 0.098900 0.130 Uiso 0.5 1 calc R . . . .
C35 C 0.071(4) 0.8890(15) 0.1541(15) 0.115(10) Uani 0.5 1 d D U . . .
C36 C -0.033(4) 0.9031(16) 0.1384(14) 0.107(10) Uani 0.5 1 d . U . . .
H36 H -0.086246 0.887545 0.153581 0.128 Uiso 0.5 1 calc R . . . .
C38 C 0.080(4) 0.8567(15) 0.1993(12) 0.124(10) Uani 0.5 1 d D U . . .
H38A H 0.143657 0.841597 0.199497 0.149 Uiso 0.5 1 calc R . . . .
H38B H 0.034494 0.828526 0.196729 0.149 Uiso 0.5 1 calc R . . . .
C39 C 0.065(4) 0.884(2) 0.250000 0.111(13) Uani 0.5 2 d DS TU P . .
H39A H 0.105723 0.914517 0.250000 0.133 Uiso 0.5 2 calc RS T P . .
H39B H -0.000740 0.896788 0.250000 0.133 Uiso 0.5 2 calc RS 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
Cd3 O6 2.466(9) . ?
Cd3 O7 2.569(13) 1_655 ?
Cd3 O13 2.268(11) . ?
Cd3 O8 2.258(9) 1_655 ?
Cd3 O3 2.356(9) 7_665 ?
Cd3 O4 2.313(8) 7_665 ?
Cd3 O5 2.354(9) . ?
Cd3 C8 2.672(12) 7_665 ?
Cd3 C15 2.757(12) . ?
Cd2 O12 2.222(13) . ?
Cd2 O2 2.192(11) . ?
Cd2 O2 2.191(11) 6_556 ?
Cd2 O11 2.511(10) 6_556 ?
Cd2 O11 2.511(10) . ?
Cd2 N1 2.40(2) . ?
Cd1 O12 2.376(12) . ?
Cd1 O10 2.253(9) . ?
Cd1 O10 2.253(9) 6_556 ?
Cd1 O1 2.261(9) . ?
Cd1 O1 2.261(9) 6_556 ?
Cd1 N2 2.251(18) 7_665 ?
O6 C15 1.217(14) . ?
O7 C22 1.211(19) . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
O10 C23 1.268(15) . ?
O9 C23 1.244(15) . ?
O13 H13A 0.8494 . ?
O13 H13B 0.8502 . ?
O8 C22 1.261(19) . ?
O1 C1 1.211(17) . ?
O3 C8 1.183(15) . ?
O4 C8 1.271(16) . ?
O2 C1 1.300(18) . ?
O5 C15 1.292(15) . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8503 . ?
N1 C24 1.378(10) 6_556 ?
N1 C24 1.378(10) . ?
N2 C32 1.373(9) 6_556 ?
N2 C32 1.373(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(9) . ?
C16 C17 1.401(17) . ?
C16 C21 1.416(17) . ?
C16 C11 1.457(17) . ?
C18 H18 0.9300 . ?
C18 C17 1.359(16) . ?
C18 C19 1.386(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(10) . ?
C8 C4 1.503(16) . ?
C26 C27 1.483(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.41(2) . ?
C20 C21 1.377(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.396(9) . ?
C14 H14 0.9300 . ?
C14 C9 1.375(17) . ?
C14 C13 1.394(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.409(10) . ?
C17 C23 1.483(13) . ?
C30 C29 1.517(10) . ?
C2 C7 1.425(16) . ?
C2 C1 1.486(18) . ?
C2 C3 1.376(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.490(9) . ?
C22 C19 1.52(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.514(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.370(17) . ?
C5 C6 1.364(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C21 H21 0.9300 . ?
C7 C6 1.386(18) . ?
C7 C9 1.489(16) . ?
C4 C3 1.370(18) . ?
C6 H6 0.9300 . ?
C11 C12 1.379(16) . ?
C11 C10 1.375(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(16) . ?
C9 C10 1.435(17) . ?
C13 C15 1.508(17) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
Cd4 O15 2.26(2) 5_575 ?
Cd4 O15 2.26(2) . ?
Cd4 O14 2.41(2) 5_575 ?
Cd4 O14 2.41(2) . ?
Cd4 N3 2.19(3) . ?
Cd4 N3 2.19(3) 5_575 ?
O15 H15A 0.8500 . ?
O15 H15B 0.8612 . ?
O14 H14A 0.8501 . ?
O14 H14B 0.8501 . ?
N3 C33 1.32(5) . ?
N3 C37 1.36(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.52(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.33(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.33(5) . ?
C35 C36 1.55(6) . ?
C35 C38 1.44(2) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.501(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?

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
O6 Cd3 O7 174.4(4) . 1_655 ?
O6 Cd3 C8 92.8(3) . 7_665 ?
O6 Cd3 C15 26.2(3) . . ?
O7 Cd3 C8 88.2(4) 1_655 7_665 ?
O7 Cd3 C15 153.4(4) 1_655 . ?
O13 Cd3 O6 98.9(4) . . ?
O13 Cd3 O7 75.7(4) . 1_655 ?
O13 Cd3 O3 141.0(4) . 7_665 ?
O13 Cd3 O4 88.4(4) . 7_665 ?
O13 Cd3 O5 87.9(4) . . ?
O13 Cd3 C8 115.6(5) . 7_665 ?
O13 Cd3 C15 91.9(4) . . ?
O8 Cd3 O6 131.5(4) 1_655 . ?
O8 Cd3 O7 52.6(4) 1_655 1_655 ?
O8 Cd3 O13 106.0(5) 1_655 . ?
O8 Cd3 O3 92.9(4) 1_655 7_665 ?
O8 Cd3 O4 131.5(4) 1_655 7_665 ?
O8 Cd3 O5 85.8(4) 1_655 . ?
O8 Cd3 C8 111.8(4) 1_655 7_665 ?
O8 Cd3 C15 111.1(4) 1_655 . ?
O3 Cd3 O6 92.9(4) 7_665 . ?
O3 Cd3 O7 90.4(4) 7_665 1_655 ?
O3 Cd3 C8 26.3(4) 7_665 7_665 ?
O3 Cd3 C15 113.0(4) 7_665 . ?
O4 Cd3 O6 89.4(3) 7_665 . ?
O4 Cd3 O7 88.9(4) 7_665 1_655 ?
O4 Cd3 O3 54.6(3) 7_665 7_665 ?
O4 Cd3 O5 141.9(3) 7_665 . ?
O4 Cd3 C8 28.4(4) 7_665 7_665 ?
O4 Cd3 C15 114.5(4) 7_665 . ?
O5 Cd3 O6 53.9(3) . . ?
O5 Cd3 O7 126.5(4) . 1_655 ?
O5 Cd3 O3 128.0(4) . 7_665 ?
O5 Cd3 C8 143.2(4) . 7_665 ?
O5 Cd3 C15 27.9(3) . . ?
C8 Cd3 C15 118.4(4) 7_665 . ?
O12 Cd2 O11 92.7(3) . 6_556 ?
O12 Cd2 O11 92.7(3) . . ?
O12 Cd2 N1 174.2(7) . . ?
O2 Cd2 O12 88.0(4) 6_556 . ?
O2 Cd2 O12 88.0(4) . . ?
O2 Cd2 O2 119.3(8) 6_556 . ?
O2 Cd2 O11 86.7(5) . 6_556 ?
O2 Cd2 O11 86.7(5) 6_556 . ?
O2 Cd2 O11 153.9(5) 6_556 6_556 ?
O2 Cd2 O11 153.9(5) . . ?
O2 Cd2 N1 89.0(5) . . ?
O2 Cd2 N1 89.0(5) 6_556 . ?
O11 Cd2 O11 67.2(4) 6_556 . ?
N1 Cd2 O11 92.2(6) . . ?
N1 Cd2 O11 92.1(6) . 6_556 ?
O10 Cd1 O12 85.3(3) . . ?
O10 Cd1 O12 85.3(3) 6_556 . ?
O10 Cd1 O10 96.2(5) . 6_556 ?
O10 Cd1 O1 176.4(4) . 6_556 ?
O10 Cd1 O1 176.4(4) 6_556 . ?
O10 Cd1 O1 86.9(3) 6_556 6_556 ?
O10 Cd1 O1 86.9(3) . . ?
O1 Cd1 O12 93.0(3) . . ?
O1 Cd1 O12 93.0(3) 6_556 . ?
O1 Cd1 O1 89.9(5) 6_556 . ?
N2 Cd1 O12 174.4(6) 7_665 . ?
N2 Cd1 O10 90.9(5) 7_665 6_556 ?
N2 Cd1 O10 90.9(5) 7_665 . ?
N2 Cd1 O1 91.0(5) 7_665 6_556 ?
N2 Cd1 O1 91.0(5) 7_665 . ?
C15 O6 Cd3 90.4(7) . . ?
C22 O7 Cd3 86.1(10) . 1_455 ?
Cd2 O12 Cd1 106.4(5) . . ?
Cd2 O12 H12A 111.6 . . ?
Cd2 O12 H12B 111.6 . . ?
Cd1 O12 H12A 111.4 . . ?
Cd1 O12 H12B 111.4 . . ?
H12A O12 H12B 104.5 . . ?
C23 O10 Cd1 132.0(8) . . ?
Cd3 O13 H13A 109.3 . . ?
Cd3 O13 H13B 109.9 . . ?
H13A O13 H13B 104.5 . . ?
C22 O8 Cd3 99.6(9) . 1_455 ?
C1 O1 Cd1 135.5(10) . . ?
C8 O3 Cd3 91.9(8) . 7_655 ?
C8 O4 Cd3 91.7(8) . 7_655 ?
C1 O2 Cd2 134.1(11) . . ?
C15 O5 Cd3 93.6(7) . . ?
Cd2 O11 H11A 127.2 . . ?
Cd2 O11 H11B 128.3 . . ?
H11A O11 H11B 104.5 . . ?
C24 N1 Cd2 119.9(9) 6_556 . ?
C24 N1 Cd2 119.9(9) . . ?
C24 N1 C24 118.8(17) 6_556 . ?
C32 N2 Cd1 124.1(9) . 7_655 ?
C32 N2 Cd1 124.1(9) 6_556 7_655 ?
C32 N2 C32 109(2) 6_556 . ?
N1 C24 H24 119.7 . . ?
C25 C24 N1 120.6(11) . . ?
C25 C24 H24 119.7 . . ?
C17 C16 C21 116.3(11) . . ?
C17 C16 C11 125.5(10) . . ?
C21 C16 C11 118.0(11) . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.3(12) . . ?
C19 C18 H18 118.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(11) . . ?
C26 C25 H25 119.9 . . ?
O3 C8 Cd3 61.8(7) . 7_655 ?
O3 C8 O4 121.5(12) . . ?
O3 C8 C4 120.5(12) . . ?
O4 C8 Cd3 59.9(6) . 7_655 ?
O4 C8 C4 118.0(12) . . ?
C4 C8 Cd3 174.6(10) . 7_655 ?
C25 C26 C25 118.9(17) 6_556 . ?
C25 C26 C27 120.3(8) 6_556 . ?
C25 C26 C27 120.3(8) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C21 C20 C19 119.2(12) . . ?
N2 C32 H32 121.5 . . ?
N2 C32 C31 117.0(11) . . ?
C31 C32 H32 121.5 . . ?
C9 C14 H14 119.1 . . ?
C9 C14 C13 121.9(10) . . ?
C13 C14 H14 119.1 . . ?
C32 C31 H31 121.9 . . ?
C32 C31 C30 116.2(11) . . ?
C30 C31 H31 121.9 . . ?
C16 C17 C23 121.1(10) . . ?
C18 C17 C16 121.2(11) . . ?
C18 C17 C23 117.5(11) . . ?
C31 C30 C31 116(2) . 6_556 ?
C31 C30 C29 122.2(11) 6_556 . ?
C31 C30 C29 122.2(11) . . ?
C7 C2 C1 122.2(10) . . ?
C3 C2 C7 118.1(12) . . ?
C3 C2 C1 119.4(11) . . ?
C26 C27 H27A 105.7 . . ?
C26 C27 H27B 105.7 . . ?
C26 C27 C28 126.5(12) . . ?
H27A C27 H27B 106.1 . . ?
C28 C27 H27A 105.7 . . ?
C28 C27 H27B 105.7 . . ?
O7 C22 O8 121.6(14) . . ?
O7 C22 C19 121.4(16) . . ?
O8 C22 C19 116.9(14) . . ?
C27 C28 H28A 107.1 . . ?
C27 C28 H28B 107.1 . . ?
C27 C28 C29 120.9(14) . . ?
H28A C28 H28B 106.8 . . ?
C29 C28 H28A 107.1 . . ?
C29 C28 H28B 107.1 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.3(12) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 C30 113.7(15) . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C18 C19 C20 118.3(11) . . ?
C18 C19 C22 121.1(13) . . ?
C20 C19 C22 120.6(13) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 C16 122.6(12) . . ?
C20 C21 H21 118.7 . . ?
C2 C7 C9 124.5(10) . . ?
C6 C7 C2 118.1(10) . . ?
C6 C7 C9 117.3(10) . . ?
C5 C4 C8 122.6(11) . . ?
C5 C4 C3 117.3(11) . . ?
C3 C4 C8 120.1(11) . . ?
C5 C6 C7 120.7(12) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C12 C11 C16 121.3(10) . . ?
C10 C11 C16 119.5(10) . . ?
C10 C11 C12 119.0(11) . . ?
O10 C23 C17 119.6(11) . . ?
O9 C23 O10 122.9(11) . . ?
O9 C23 C17 117.4(12) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(11) . . ?
C13 C12 H12 119.0 . . ?
C14 C9 C7 121.4(10) . . ?
C14 C9 C10 117.1(10) . . ?
C10 C9 C7 121.4(11) . . ?
C14 C13 C15 119.0(10) . . ?
C12 C13 C14 119.0(11) . . ?
C12 C13 C15 122.0(10) . . ?
O1 C1 O2 122.9(13) . . ?
O1 C1 C2 123.0(14) . . ?
O2 C1 C2 113.9(13) . . ?
O6 C15 Cd3 63.4(7) . . ?
O6 C15 O5 121.4(11) . . ?
O6 C15 C13 120.5(11) . . ?
O5 C15 Cd3 58.5(6) . . ?
O5 C15 C13 118.1(10) . . ?
C13 C15 Cd3 173.3(9) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.4(13) . . ?
C4 C3 H3 118.3 . . ?
C11 C10 C9 120.9(11) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O15 Cd4 O15 180.0 5_575 . ?
O15 Cd4 O14 93.9(11) . 5_575 ?
O15 Cd4 O14 93.9(11) 5_575 . ?
O15 Cd4 O14 86.1(11) . . ?
O15 Cd4 O14 86.1(11) 5_575 5_575 ?
O14 Cd4 O14 180.0(15) . 5_575 ?
N3 Cd4 O15 89.6(10) . 5_575 ?
N3 Cd4 O15 90.4(10) . . ?
N3 Cd4 O15 90.4(10) 5_575 5_575 ?
N3 Cd4 O15 89.6(10) 5_575 . ?
N3 Cd4 O14 83.9(11) . 5_575 ?
N3 Cd4 O14 96.1(11) 5_575 5_575 ?
N3 Cd4 O14 83.9(11) 5_575 . ?
N3 Cd4 O14 96.1(11) . . ?
N3 Cd4 N3 180(2) . 5_575 ?
Cd4 O15 H15A 110.5 . . ?
Cd4 O15 H15B 132.0 . . ?
H15A O15 H15B 98.2 . . ?
Cd4 O14 H14A 107.3 . . ?
Cd4 O14 H14B 108.5 . . ?
H14A O14 H14B 104.5 . . ?
C33 N3 Cd4 121(3) . . ?
C33 N3 C37 118(4) . . ?
C37 N3 Cd4 120(3) . . ?
N3 C33 H33 117.9 . . ?
N3 C33 C34 124(4) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 H34 123.1 . . ?
C35 C34 C33 114(4) . . ?
C35 C34 H34 123.1 . . ?
N3 C37 H37 117.9 . . ?
C36 C37 N3 124(4) . . ?
C36 C37 H37 117.9 . . ?
C34 C35 C36 120(4) . . ?
C34 C35 C38 123(4) . . ?
C38 C35 C36 115(4) . . ?
C37 C36 C35 115(4) . . ?
C37 C36 H36 122.5 . . ?
C35 C36 H36 122.5 . . ?
C35 C38 H38A 108.6 . . ?
C35 C38 H38B 108.6 . . ?
C35 C38 C39 115(3) . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 C38 121(5) 6_556 . ?
C38 C39 H39A 107.1 6_556 . ?
C38 C39 H39A 107.1 . . ?
C38 C39 H39B 107.1 6_556 . ?
C38 C39 H39B 107.1 . . ?
H39A C39 H39B 106.8 . . ?

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
Cd3 O6 C15 O5 8.3(14) . . . . ?
Cd3 O6 C15 C13 -173.9(11) . . . . ?
Cd3 O7 C22 O8 -3.4(17) 1_455 . . . ?
Cd3 O7 C22 C19 -179.2(14) 1_455 . . . ?
Cd3 O8 C22 O7 4.0(19) 1_455 . . . ?
Cd3 O8 C22 C19 179.9(11) 1_455 . . . ?
Cd3 O3 C8 O4 -5.8(14) 7_655 . . . ?
Cd3 O3 C8 C4 174.5(11) 7_655 . . . ?
Cd3 O4 C8 O3 6.0(14) 7_655 . . . ?
Cd3 O4 C8 C4 -174.3(10) 7_655 . . . ?
Cd3 O5 C15 O6 -8.7(14) . . . . ?
Cd3 O5 C15 C13 173.4(10) . . . . ?
Cd2 O2 C1 O1 -18(3) . . . . ?
Cd2 O2 C1 C2 156.3(11) . . . . ?
Cd2 N1 C24 C25 171.0(11) . . . . ?
Cd1 O10 C23 O9 16(2) . . . . ?
Cd1 O10 C23 C17 -167.3(9) . . . . ?
Cd1 O1 C1 O2 -20(2) . . . . ?
Cd1 O1 C1 C2 165.8(9) . . . . ?
Cd1 N2 C32 C31 -145.6(18) 7_655 . . . ?
O7 C22 C19 C18 176.7(16) . . . . ?
O7 C22 C19 C20 -3(2) . . . . ?
O8 C22 C19 C18 1(2) . . . . ?
O8 C22 C19 C20 -178.8(13) . . . . ?
O3 C8 C4 C5 161.1(15) . . . . ?
O3 C8 C4 C3 -19(2) . . . . ?
O4 C8 C4 C5 -19(2) . . . . ?
O4 C8 C4 C3 161.5(14) . . . . ?
N1 C24 C25 C26 0.9(6) . . . . ?
N2 C32 C31 C30 -41(4) . . . . ?
C24 N1 C24 C25 4(3) 6_556 . . . ?
C24 C25 C26 C25 -6(3) . . . 6_556 ?
C24 C25 C26 C27 -178.4(8) . . . . ?
C16 C17 C23 O10 42.3(19) . . . . ?
C16 C17 C23 O9 -140.4(13) . . . . ?
C16 C11 C12 C13 -177.4(11) . . . . ?
C16 C11 C10 C9 173.8(11) . . . . ?
C18 C17 C23 O10 -133.4(13) . . . . ?
C18 C17 C23 O9 43.8(19) . . . . ?
C25 C26 C27 C28 -93.9(17) . . . . ?
C25 C26 C27 C28 93.9(17) 6_556 . . . ?
C8 C4 C3 C2 -178.0(13) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C32 N2 C32 C31 52(3) 6_556 . . . ?
C32 C31 C30 C31 28(5) . . . 6_556 ?
C32 C31 C30 C29 -151(2) . . . . ?
C14 C9 C10 C11 3.6(18) . . . . ?
C14 C13 C15 O6 -177.0(12) . . . . ?
C14 C13 C15 O5 0.9(18) . . . . ?
C31 C30 C29 C28 91(3) 6_556 . . . ?
C31 C30 C29 C28 -91(3) . . . . ?
C17 C16 C21 C20 -3.2(18) . . . . ?
C17 C16 C11 C12 -142.0(12) . . . . ?
C17 C16 C11 C10 42.5(18) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C17 C18 C19 C22 177.8(13) . . . . ?
C2 C7 C6 C5 3(2) . . . . ?
C2 C7 C9 C14 135.8(13) . . . . ?
C2 C7 C9 C10 -48.2(18) . . . . ?
C27 C28 C29 C30 180.0 . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C19 C18 C17 C16 0(2) . . . . ?
C19 C18 C17 C23 175.8(12) . . . . ?
C19 C20 C21 C16 0.7(19) . . . . ?
C21 C16 C17 C18 2.8(18) . . . . ?
C21 C16 C17 C23 -172.9(12) . . . . ?
C21 C16 C11 C12 43.7(16) . . . . ?
C21 C16 C11 C10 -131.8(12) . . . . ?
C21 C20 C19 C18 2.1(19) . . . . ?
C21 C20 C19 C22 -178.2(13) . . . . ?
C7 C2 C1 O1 -36(2) . . . . ?
C7 C2 C1 O2 149.5(14) . . . . ?
C7 C2 C3 C4 -1(2) . . . . ?
C7 C9 C10 C11 -172.5(11) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C6 C5 C4 C8 179.9(14) . . . . ?
C6 C5 C4 C3 0(2) . . . . ?
C6 C7 C9 C14 -47.5(17) . . . . ?
C6 C7 C9 C10 128.5(13) . . . . ?
C11 C16 C17 C18 -171.6(12) . . . . ?
C11 C16 C17 C23 12.7(19) . . . . ?
C11 C16 C21 C20 171.7(11) . . . . ?
C11 C12 C13 C14 3.6(18) . . . . ?
C11 C12 C13 C15 -178.0(11) . . . . ?
C12 C11 C10 C9 -1.8(18) . . . . ?
C12 C13 C15 O6 4.5(19) . . . . ?
C12 C13 C15 O5 -177.6(12) . . . . ?
C9 C14 C13 C12 -1.5(18) . . . . ?
C9 C14 C13 C15 179.9(11) . . . . ?
C9 C7 C6 C5 -174.1(13) . . . . ?
C13 C14 C9 C7 174.2(11) . . . . ?
C13 C14 C9 C10 -1.9(18) . . . . ?
C1 C2 C7 C6 172.9(13) . . . . ?
C1 C2 C7 C9 -10(2) . . . . ?
C1 C2 C3 C4 -175.5(15) . . . . ?
C3 C2 C7 C6 -1.0(19) . . . . ?
C3 C2 C7 C9 175.7(12) . . . . ?
C3 C2 C1 O1 137.9(15) . . . . ?
C3 C2 C1 O2 -37(2) . . . . ?
C10 C11 C12 C13 -1.9(18) . . . . ?
Cd4 N3 C33 C34 -176(3) . . . . ?
Cd4 N3 C37 C36 168(3) . . . . ?
N3 C33 C34 C35 -10(6) . . . . ?
N3 C37 C36 C35 21(6) . . . . ?
C33 N3 C37 C36 -16(6) . . . . ?
C33 C34 C35 C36 15(6) . . . . ?
C33 C34 C35 C38 -178(4) . . . . ?
C34 C35 C36 C37 -22(6) . . . . ?
C34 C35 C38 C39 117(5) . . . . ?
C37 N3 C33 C34 9(6) . . . . ?
C35 C38 C39 C38 -175(4) . . . 6_556 ?
C36 C35 C38 C39 -76(6) . . . . ?
C38 C35 C36 C37 170(4) . . . . ?

_platon_squeeze_details          ?
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 0.014 0.227 0.750 8 0 ' '
2 0.014 0.273 0.250 8 0 ' '
3 0.361 0.049 0.250 651 157 ' '
4 0.361 0.451 0.750 651 157 ' '
5 0.639 0.548 0.250 651 157 ' '
6 0.639 0.952 0.750 650 157 ' '
7 0.986 0.727 0.750 8 0 ' '
8 0.986 0.773 0.250 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
