# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2193387'
loop_
_audit_author_name
_audit_author_address
'Chen Wang'
;College of Chemistry and Chemical Engineering, Liaoning Normal University
China
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2022-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 Co3 O14, 2[C4H9NO], 12[H2O]'
_chemical_formula_sum            'C54 H42 Co3 O14'
_chemical_formula_weight         1091.66
_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'
Co Co 0.3494 0.9721 '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           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   43.283(3)
_cell_length_b                   28.3063(18)
_cell_length_c                   6.3675(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7801.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.783
_cell_measurement_theta_min      2.369
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8253.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            42401
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2467
_reflns_number_total             3954
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.119
_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)+(0.0693P)²+47.4608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.1990
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9B) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: C12A(0.5) H12A(0.5) C10B(0.5) H10B(0.5) C9B(0.5) H9B(0.5)
 C12B(0.5) H12B(0.5) C13A(0.5) H13A(0.5) C13B(0.5) H13B(0.5) C9A(0.5) H9A(0.5)
 C10A(0.5) H10A(0.5)
4.a Rotating group:
 O4(H4A,H4B)
4.b Ternary CH refined with riding coordinates:
 O3(H3)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C7(H7), C4(H4), C6(H6), C12A(H12A), C10B(H10B), C9B(H9B), C12B(H12B),
  C13A(H13A), C13B(H13B), C9A(H9A), C10A(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Co1 Co 0.250000 -0.250000 -0.250000 0.0234(3) Uani 1 4 d S T P . .
Co2 Co 0.250000 -0.30448(3) 0.250000 0.0284(3) Uani 1 2 d S T P . .
O3 O 0.23627(10) -0.250000 0.0574(7) 0.0225(11) Uani 1 2 d S T P . .
H3 H 0.213630 -0.250000 0.057275 0.034 Uiso 1 2 calc R U P . .
O2 O 0.21561(8) -0.30250(14) 0.7075(5) 0.0344(9) Uani 1 1 d . . . . .
O1 O 0.20508(8) -0.31055(15) 0.3669(6) 0.0401(10) Uani 1 1 d . . . . .
O4 O 0.26463(9) -0.35857(15) 0.4618(6) 0.0482(11) Uani 1 1 d . . . . .
H4A H 0.270824 -0.346068 0.575656 0.072 Uiso 1 1 d R U . . .
H4B H 0.280522 -0.372279 0.412435 0.072 Uiso 1 1 d R U . . .
C1 C 0.19867(11) -0.3150(2) 0.5572(8) 0.0306(13) Uani 1 1 d . . . . .
C2 C 0.16873(11) -0.3382(2) 0.6134(9) 0.0338(14) Uani 1 1 d . . . . .
C11 C 0.02939(12) -0.4538(2) 0.8944(11) 0.0400(15) Uani 1 1 d . . . . .
C14 C 0.000000 -0.4793(3) 0.9544(15) 0.045(2) Uani 1 2 d S T P A .
C8 C 0.08383(13) -0.4071(3) 0.7812(10) 0.0462(16) Uani 1 1 d . . . . .
C3 C 0.15697(12) -0.3348(2) 0.8176(9) 0.0433(16) Uani 1 1 d . . . . .
H3A H 0.167646 -0.317817 0.919393 0.052 Uiso 1 1 calc R U . . .
C5 C 0.11312(13) -0.3826(2) 0.7198(9) 0.0442(16) Uani 1 1 d . . . . .
C7 C 0.15229(13) -0.3633(2) 0.4646(9) 0.0500(18) Uani 1 1 d . . . . .
H7 H 0.159692 -0.365207 0.327786 0.060 Uiso 1 1 calc R U . . .
C4 C 0.12928(14) -0.3569(3) 0.8672(10) 0.0522(18) Uani 1 1 d . . . . .
H4 H 0.121462 -0.354233 1.002782 0.063 Uiso 1 1 calc R U . . .
C6 C 0.12491(14) -0.3856(3) 0.5173(10) 0.0562(19) Uani 1 1 d . . . . .
H6 H 0.114277 -0.402735 0.415939 0.067 Uiso 1 1 calc R U . . .
C12A C 0.0328(3) -0.4330(5) 0.698(2) 0.052(4) Uani 0.5 1 d . . P A 2
H12A H 0.016367 -0.434686 0.604813 0.063 Uiso 0.5 1 calc R U P A 2
C10B C 0.0373(3) -0.4123(5) 0.977(2) 0.049(4) Uani 0.5 1 d . . P A 1
H10B H 0.023758 -0.398124 1.071500 0.059 Uiso 0.5 1 calc R U P A 1
C9B C 0.0650(2) -0.3888(5) 0.928(2) 0.042(3) Uani 0.5 1 d . U P A 1
H9B H 0.070241 -0.360966 0.996791 0.050 Uiso 0.5 1 calc R U P A 1
C12B C 0.0492(2) -0.4743(5) 0.749(2) 0.053(3) Uani 0.5 1 d . . P A 1
H12B H 0.044218 -0.503231 0.688614 0.064 Uiso 0.5 1 calc R U P A 1
C13A C 0.0584(3) -0.4107(5) 0.637(2) 0.052(3) Uani 0.5 1 d . U P A 2
H13A H 0.059746 -0.397689 0.503060 0.063 Uiso 0.5 1 calc R U P A 2
C13B C 0.0769(2) -0.4512(5) 0.6919(18) 0.041(3) Uani 0.5 1 d . . P A 1
H13B H 0.090398 -0.465001 0.596370 0.050 Uiso 0.5 1 calc R U P A 1
C9A C 0.0788(3) -0.4223(6) 0.979(2) 0.062(4) Uani 0.5 1 d . . P A 2
H9A H 0.094051 -0.416841 1.079155 0.074 Uiso 0.5 1 calc R U P A 2
C10A C 0.0524(2) -0.4454(5) 1.0404(19) 0.049(4) Uani 0.5 1 d . . P A 2
H10A H 0.050056 -0.455284 1.178778 0.059 Uiso 0.5 1 calc R U P A 2


_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
Co1 O3 2.046(4) . ?
Co1 O3 2.046(4) 13_544 ?
Co1 O2 2.121(3) 13_545 ?
Co1 O2 2.121(3) 1_554 ?
Co1 O2 2.121(3) 12_554 ?
Co1 O2 2.121(3) 8_545 ?
Co2 O3 2.058(3) . ?
Co2 O3 2.058(3) 13_545 ?
Co2 O1 2.089(3) . ?
Co2 O1 2.089(3) 8_545 ?
Co2 O4 2.136(4) 8_545 ?
Co2 O4 2.136(4) . ?
O3 H3 0.9800 . ?
O2 C1 1.256(6) . ?
O1 C1 1.250(6) . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8500 . ?
C1 C2 1.497(7) . ?
C2 C3 1.399(8) . ?
C2 C7 1.381(8) . ?
C11 C14 1.512(7) . ?
C11 C12A 1.389(14) . ?
C11 C10B 1.332(15) . ?
C11 C12B 1.389(14) . ?
C11 C10A 1.384(12) . ?
C14 C14 1.306(17) 9_547 ?
C8 C5 1.497(7) . ?
C8 C9B 1.344(13) . ?
C8 C13A 1.438(13) . ?
C8 C13B 1.403(14) . ?
C8 C9A 1.349(15) . ?
C3 H3A 0.9300 . ?
C3 C4 1.388(8) . ?
C5 C4 1.379(8) . ?
C5 C6 1.389(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(8) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.333(15) . ?
C10B H10B 0.9300 . ?
C10B C9B 1.407(15) . ?
C9B H9B 0.9300 . ?
C12B H12B 0.9300 . ?
C12B C13B 1.413(15) . ?
C13A H13A 0.9300 . ?
C13B H13B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.373(15) . ?
C10A H10A 0.9300 . ?

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
O3 Co1 O3 180.0 . 13_544 ?
O3 Co1 O2 85.31(12) . 12_554 ?
O3 Co1 O2 85.31(12) . 1_554 ?
O3 Co1 O2 94.69(12) 13_544 1_554 ?
O3 Co1 O2 85.31(12) 13_544 13_545 ?
O3 Co1 O2 94.69(12) 13_544 12_554 ?
O3 Co1 O2 85.31(12) 13_544 8_545 ?
O3 Co1 O2 94.69(12) . 13_545 ?
O3 Co1 O2 94.69(12) . 8_545 ?
O2 Co1 O2 89.0(2) 1_554 12_554 ?
O2 Co1 O2 89.0(2) 13_545 8_545 ?
O2 Co1 O2 91.0(2) 13_545 12_554 ?
O2 Co1 O2 180.00(13) 12_554 8_545 ?
O2 Co1 O2 180.00(18) 13_545 1_554 ?
O2 Co1 O2 91.0(2) 1_554 8_545 ?
O3 Co2 O3 82.92(19) . 13_545 ?
O3 Co2 O1 96.78(16) . 8_545 ?
O3 Co2 O1 96.78(16) 13_545 . ?
O3 Co2 O1 90.29(16) . . ?
O3 Co2 O1 90.29(16) 13_545 8_545 ?
O3 Co2 O4 94.31(15) . 8_545 ?
O3 Co2 O4 177.19(16) 13_545 8_545 ?
O3 Co2 O4 177.19(16) . . ?
O3 Co2 O4 94.32(15) 13_545 . ?
O1 Co2 O1 170.6(2) . 8_545 ?
O1 Co2 O4 83.69(16) . 8_545 ?
O1 Co2 O4 83.69(16) 8_545 . ?
O1 Co2 O4 89.55(16) 8_545 8_545 ?
O1 Co2 O4 89.55(16) . . ?
O4 Co2 O4 88.5(2) 8_545 . ?
Co1 O3 Co2 119.10(13) . 13_545 ?
Co1 O3 Co2 119.10(13) . . ?
Co1 O3 H3 106.8 . . ?
Co2 O3 Co2 97.08(19) . 13_545 ?
Co2 O3 H3 106.8 13_545 . ?
Co2 O3 H3 106.8 . . ?
C1 O2 Co1 134.7(3) . 1_556 ?
C1 O1 Co2 124.1(3) . . ?
Co2 O4 H4A 109.5 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 104.5 . . ?
O2 C1 C2 116.5(5) . . ?
O1 C1 O2 125.5(4) . . ?
O1 C1 C2 117.9(5) . . ?
C3 C2 C1 120.4(5) . . ?
C7 C2 C1 120.5(5) . . ?
C7 C2 C3 119.0(5) . . ?
C12A C11 C14 121.3(7) . . ?
C10B C11 C14 122.5(8) . . ?
C10B C11 C12B 118.3(8) . . ?
C12B C11 C14 119.3(8) . . ?
C10A C11 C14 121.3(7) . . ?
C10A C11 C12A 117.0(8) . . ?
C11 C14 C11 114.6(7) 11 . ?
C14 C14 C11 122.7(4) 9_547 11 ?
C14 C14 C11 122.7(4) 9_547 . ?
C9B C8 C5 121.2(8) . . ?
C9B C8 C13B 119.6(8) . . ?
C13A C8 C5 121.0(7) . . ?
C13B C8 C5 119.1(7) . . ?
C9A C8 C5 121.9(7) . . ?
C9A C8 C13A 116.8(8) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3A 120.2 . . ?
C4 C5 C8 119.8(5) . . ?
C4 C5 C6 118.5(5) . . ?
C6 C5 C8 121.7(5) . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C11 C12A H12A 118.2 . . ?
C13A C12A C11 123.7(11) . . ?
C13A C12A H12A 118.2 . . ?
C11 C10B H10B 118.4 . . ?
C11 C10B C9B 123.2(11) . . ?
C9B C10B H10B 118.4 . . ?
C8 C9B C10B 119.3(12) . . ?
C8 C9B H9B 120.3 . . ?
C10B C9B H9B 120.3 . . ?
C11 C12B H12B 119.9 . . ?
C11 C12B C13B 120.1(11) . . ?
C13B C12B H12B 119.9 . . ?
C8 C13A H13A 120.6 . . ?
C12A C13A C8 118.8(12) . . ?
C12A C13A H13A 120.6 . . ?
C8 C13B C12B 119.3(11) . . ?
C8 C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
C8 C9A H9A 118.3 . . ?
C8 C9A C10A 123.5(12) . . ?
C10A C9A H9A 118.3 . . ?
C11 C10A H10A 120.3 . . ?
C9A C10A C11 119.4(11) . . ?
C9A C10A H10A 120.3 . . ?

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
Co1 O2 C1 O1 27.8(9) 1_556 . . . ?
Co1 O2 C1 C2 -153.9(4) 1_556 . . . ?
Co2 O1 C1 O2 22.9(9) . . . . ?
Co2 O1 C1 C2 -155.3(4) . . . . ?
O2 C1 C2 C3 16.1(8) . . . . ?
O2 C1 C2 C7 -164.0(6) . . . . ?
O1 C1 C2 C3 -165.5(6) . . . . ?
O1 C1 C2 C7 14.4(9) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C1 C2 C7 C6 178.8(6) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C2 C7 C6 C5 1.0(11) . . . . ?
C11 C12A C13A C8 -1(2) . . . . ?
C11 C10B C9B C8 5(2) . . . . ?
C11 C12B C13B C8 -1.2(18) . . . . ?
C14 C11 C12A C13A -179.0(12) . . . . ?
C14 C11 C10B C9B 177.8(11) . . . . ?
C14 C11 C12B C13B -179.5(10) . . . . ?
C14 C11 C10A C9A 179.7(12) . . . . ?
C8 C5 C4 C3 178.2(6) . . . . ?
C8 C5 C6 C7 -178.9(7) . . . . ?
C8 C9A C10A C11 0(2) . . . . ?
C3 C2 C7 C6 -1.4(10) . . . . ?
C5 C8 C9B C10B 178.2(10) . . . . ?
C5 C8 C13A C12A 179.7(11) . . . . ?
C5 C8 C13B C12B -179.7(9) . . . . ?
C5 C8 C9A C10A -179.2(13) . . . . ?
C7 C2 C3 C4 0.6(10) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C6 C5 C4 C3 -0.9(11) . . . . ?
C12A C11 C14 C11 -44.3(14) . . . 11 ?
C12A C11 C14 C14 134.0(14) . . . 9_547 ?
C12A C11 C10A C9A -8(2) . . . . ?
C10B C11 C14 C11 64.5(13) . . . 11 ?
C10B C11 C14 C14 -117.2(15) . . . 9_547 ?
C10B C11 C12B C13B 0.1(17) . . . . ?
C9B C8 C5 C4 32.5(12) . . . . ?
C9B C8 C5 C6 -148.4(9) . . . . ?
C9B C8 C13B C12B 3.9(16) . . . . ?
C12B C11 C14 C11 -115.9(10) . . . 11 ?
C12B C11 C14 C14 62.4(16) . . . 9_547 ?
C12B C11 C10B C9B -1.8(18) . . . . ?
C13A C8 C5 C4 144.5(9) . . . . ?
C13A C8 C5 C6 -36.5(12) . . . . ?
C13A C8 C9A C10A 8(2) . . . . ?
C13B C8 C5 C4 -143.8(8) . . . . ?
C13B C8 C5 C6 35.2(11) . . . . ?
C13B C8 C9B C10B -5.4(17) . . . . ?
C9A C8 C5 C4 -28.5(14) . . . . ?
C9A C8 C5 C6 150.5(11) . . . . ?
C9A C8 C13A C12A -7.0(19) . . . . ?
C10A C11 C14 C11 127.9(10) . . . 11 ?
C10A C11 C14 C14 -53.8(18) . . . 9_547 ?
C10A C11 C12A C13A 8(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_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 0.250 0.000 -0.046 436 96 '2 C4H9NO'
2 0.750 0.000 0.389 436 96 '2 C4H9NO'
3 0.000 0.250 0.638 478 123 '12 H2O'
4 0.500 0.250 0.856 478 123 '12 H2O'
5 0.250 0.500 0.581 436 96 '2 C4H9NO'
6 0.750 0.500 0.898 436 96 '2 C4H9NO'
7 0.000 0.750 0.356 478 123 '12 H2O'
8 0.500 0.750 0.138 478 123 '12 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
