# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Solid1
_database_code_depnum_ccdc_archive 'CCDC 2377784'
loop_
_audit_author_name
_audit_author_address
'Balendra Kumar'
;IIT Delhi
India
;
_audit_update_record             
;
2025-02-20 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 Cd F6 N O5, 0.5[C4H8O]'
_chemical_formula_sum            'C23 H21 Cd F6 N O5.50'
_chemical_formula_weight         625.81
_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'
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'
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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.5048(14)
_cell_length_b                   12.3263(19)
_cell_length_c                   26.274(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.904(5)
_cell_angle_gamma                90
_cell_volume                     2427.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.63
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.9252.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle Shape'
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36864
_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         25.500
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      99.90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3061
_reflns_number_total             4522
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.040
_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)+(0.0229P)²+7.1190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C21
 1.5 with sigma of 0.02
 C19-C18
 1.5 with sigma of 0.02
 Cd2-O5 \\sim Cd2-O5A
 with sigma of 0.02
 O5-C18 \\sim O5A-C18A
 with sigma of 0.02
 C18-N1 \\sim C18A-N1A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C20-H20A \\sim C20A-H20D
 with sigma of 0.02
 C20-H20B \\sim C20A-H20E
 with sigma of 0.02
 C20-H20C \\sim C20A-H20F
 with sigma of 0.02
 C20-N1 \\sim C20A-N1A
 with sigma of 0.02
 C21-H21A \\sim C21A-H21D
 with sigma of 0.02
 C21-H21B \\sim C21A-H21E
 with sigma of 0.02
 C21-H21C \\sim C21A-H21F
 with sigma of 0.02
 C21-N1 \\sim C21A-N1A
 with sigma of 0.02
 C19-H19A \\sim C19A-H19D
 with sigma of 0.02
 C19-H19B \\sim C19A-H19E
 with sigma of 0.02
 C19-H19C \\sim C19A-H19F
 with sigma of 0.02
 Cd2-C18 \\sim Cd2-C18A
 with sigma of 0.04
 O5-N1 \\sim O5A-N1A
 with sigma of 0.04
 O5-C19 \\sim O5A-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C18-C21 \\sim C18A-C21A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 N1-C19 \\sim N1A-C19A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O5, C18, C20, C21, N1, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5A, C18A, C20A, C21A, N1A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O5A)=Sof(C18A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(N1A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 1-FVAR(1)
 Sof(O5)=Sof(C18)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(N1)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C7(H7), C2(H2), C5(H5), C15(H15), C12(H12), C4(H4)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20A(H20D,H20E,
 H20F), C21A(H21D,H21E,H21F), C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.7500 0.16223(3) 0.2500 0.03023(15) Uani 1 2 d S T P . .
Cd2 Cd 0.2500 0.16536(3) 0.2500 0.03234(15) Uani 1 2 d DS T P . .
F1 F 0.5567(4) 0.7529(2) 0.43728(11) 0.0365(7) Uani 1 1 d . . . . .
F6 F 0.0010(4) 0.5678(2) 0.43346(11) 0.0382(7) Uani 1 1 d . . . . .
F2 F 0.4857(4) 0.6536(3) 0.50055(11) 0.0502(8) Uani 1 1 d . . . . .
F3 F 0.3501(4) 0.8040(3) 0.48560(11) 0.0508(9) Uani 1 1 d . . . . .
O2 O 0.4659(4) 0.2916(2) 0.25873(14) 0.0341(9) Uani 1 1 d . . . . .
F4 F 0.2187(4) 0.5119(3) 0.48252(11) 0.0502(8) Uani 1 1 d . . . . .
F5 F 0.0899(4) 0.6621(3) 0.49916(11) 0.0546(9) Uani 1 1 d . . . . .
O1 O 0.6988(4) 0.2776(2) 0.31320(15) 0.0429(9) Uani 1 1 d . . . . .
O4 O 0.0435(4) 1.0362(2) 0.26098(16) 0.0471(11) Uani 1 1 d . . . . .
O3 O -0.1844(5) 1.0395(3) 0.31138(16) 0.0511(11) Uani 1 1 d . . . . .
O5 O 0.1956(18) 0.1593(15) 0.1644(3) 0.036(3) Uani 0.525(13) 1 d D U P A 1
C13 C 0.2824(5) 0.7898(3) 0.35411(17) 0.0224(10) Uani 1 1 d . . . . .
H13 H 0.3953 0.7597 0.3473 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5520(6) 0.3180(3) 0.2994(2) 0.0307(11) Uani 1 1 d . . . . .
C14 C 0.2118(6) 0.8732(3) 0.32378(18) 0.0243(10) Uani 1 1 d . . . . .
H14 H 0.2776 0.9007 0.2967 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2532(6) 0.5320(3) 0.35326(17) 0.0226(9) Uani 1 1 d . . . . .
H7 H 0.1379 0.5620 0.3463 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4811(6) 0.4058(3) 0.33277(18) 0.0252(10) Uani 1 1 d . . . . .
C2 C 0.3128(6) 0.4491(3) 0.32275(17) 0.0238(10) Uani 1 1 d . . . . .
H2 H 0.2388 0.4222 0.2952 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3593(6) 0.5716(3) 0.39382(17) 0.0215(9) Uani 1 1 d . . . . .
C11 C 0.1883(6) 0.7502(3) 0.39457(17) 0.0228(9) Uani 1 1 d . . . . .
C5 C 0.5262(6) 0.5268(3) 0.40444(18) 0.0286(10) Uani 1 1 d . . . . .
H5 H 0.5988 0.5517 0.4327 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0466(6) 0.9164(3) 0.3327(2) 0.0286(11) Uani 1 1 d . . . . .
C15 C -0.0459(6) 0.8769(3) 0.3731(2) 0.0341(12) Uani 1 1 d . . . . .
H15 H -0.1595 0.9062 0.3797 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0251(6) 0.7953(4) 0.4039(2) 0.0331(11) Uani 1 1 d . . . . .
H12 H -0.0392 0.7700 0.4318 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5862(6) 0.4451(3) 0.37334(19) 0.0318(11) Uani 1 1 d . . . . .
H4 H 0.7019 0.4156 0.3801 0.038 Uiso 1 1 calc R U . . .
C17 C -0.0362(7) 1.0035(3) 0.2992(2) 0.0391(14) Uani 1 1 d . . . . .
C8 C 0.2789(6) 0.6600(4) 0.42741(16) 0.0246(9) Uani 1 1 d . . . . .
C10 C 0.4189(7) 0.7172(4) 0.4628(2) 0.0404(13) Uani 1 1 d . . . . .
C9 C 0.1445(7) 0.6005(4) 0.4607(2) 0.0383(12) Uani 1 1 d . . . . .
C18 C 0.2725(14) 0.1648(8) 0.1228(4) 0.038(3) Uani 0.525(13) 1 d D U P A 1
C20 C 0.312(3) 0.108(2) 0.0349(7) 0.069(6) Uani 0.525(13) 1 d D U P A 1
H20A H 0.3286 0.1815 0.0220 0.103 Uiso 0.525(13) 1 calc DR U P A 1
H20B H 0.2509 0.0636 0.0084 0.103 Uiso 0.525(13) 1 calc DR U P A 1
H20C H 0.4292 0.0757 0.0440 0.103 Uiso 0.525(13) 1 calc DR U P A 1
C21 C 0.0343(17) 0.0518(13) 0.0891(7) 0.055(4) Uani 0.525(13) 1 d D U P A 1
H21A H -0.0251 0.0809 0.1185 0.083 Uiso 0.525(13) 1 calc DR U P A 1
H21B H 0.0615 -0.0251 0.0948 0.083 Uiso 0.525(13) 1 calc DR U P A 1
H21C H -0.0446 0.0596 0.0584 0.083 Uiso 0.525(13) 1 calc DR U P A 1
N1 N 0.1997(12) 0.1114(6) 0.0824(4) 0.047(3) Uani 0.525(13) 1 d D U P A 1
C19 C 0.4430(17) 0.2295(12) 0.1181(6) 0.050(3) Uani 0.525(13) 1 d D U P A 1
H19A H 0.4255 0.2835 0.0910 0.075 Uiso 0.525(13) 1 calc DR U P A 1
H19B H 0.5402 0.1804 0.1100 0.075 Uiso 0.525(13) 1 calc DR U P A 1
H19C H 0.4734 0.2663 0.1505 0.075 Uiso 0.525(13) 1 calc DR U P A 1
O5A O 0.247(2) 0.1725(18) 0.1651(4) 0.045(4) Uani 0.475(13) 1 d D U P A 2
C18A C 0.2058(15) 0.1311(8) 0.1233(5) 0.035(3) Uani 0.475(13) 1 d D U P A 2
C20A C 0.266(3) 0.085(2) 0.0347(6) 0.059(5) Uani 0.475(13) 1 d D U P A 2
H20D H 0.1384 0.0674 0.0338 0.12(6) Uiso 0.475(13) 1 calc DR . P A 2
H20E H 0.3354 0.0190 0.0307 0.06(4) Uiso 0.475(13) 1 calc DR . P A 2
H20F H 0.2886 0.1357 0.0069 0.7(5) Uiso 0.475(13) 1 calc DR . P A 2
C21A C 0.489(2) 0.1967(17) 0.0971(9) 0.081(6) Uani 0.475(13) 1 d D U P A 2
H21D H 0.5071 0.2084 0.1339 0.10(7) Uiso 0.475(13) 1 calc DR . P A 2
H21E H 0.4852 0.2669 0.0795 0.28(15) Uiso 0.475(13) 1 calc DR . P A 2
H21F H 0.5872 0.1531 0.0849 0.06(4) Uiso 0.475(13) 1 calc DR . P A 2
N1A N 0.3207(12) 0.1397(8) 0.0866(4) 0.051(3) Uani 0.475(13) 1 d D U P A 2
C19A C 0.0288(18) 0.0745(14) 0.1134(7) 0.047(4) Uani 0.475(13) 1 d D U P A 2
H19D H 0.0477 0.0059 0.0956 0.14(9) Uiso 0.475(13) 1 calc DR . P A 2
H19E H -0.0509 0.1210 0.0922 0.03(3) Uiso 0.475(13) 1 calc DR . P A 2
H19F H -0.0253 0.0599 0.1459 0.04(3) Uiso 0.475(13) 1 calc DR . 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
Cd1 O1 2.235(3) . y
Cd1 O1 2.235(3) 2_655 y
Cd1 O3 2.247(4) 1_645 y
Cd1 O3 2.247(4) 2_545 y
Cd2 O2 2.250(3) 2 y
Cd2 O2 2.250(3) . y
Cd2 O4 2.251(3) 2_545 y
Cd2 O4 2.251(3) 1_545 y
Cd2 O5 2.266(9) 2 y
Cd2 O5 2.266(9) . y
Cd2 O5A 2.231(10) 2 y
Cd2 O5A 2.231(10) . y
F1 C10 1.336(6) . ?
F6 C9 1.325(6) . ?
F2 C10 1.341(6) . ?
F3 C10 1.342(6) . ?
O2 C1 1.264(6) . ?
F4 C9 1.342(5) . ?
F5 C9 1.345(6) . ?
O1 C1 1.246(5) . ?
O4 Cd2 2.251(3) 1_565 y
O4 C17 1.260(6) . ?
O3 Cd1 2.247(4) 1_465 y
O3 C17 1.254(6) . ?
O5 C18 1.263(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(6) . ?
C13 C11 1.394(6) . ?
C1 C3 1.506(6) . ?
C14 H14 0.9500 . ?
C14 C16 1.380(6) . ?
C7 H7 0.9500 . ?
C7 C2 1.387(6) . ?
C7 C6 1.387(6) . ?
C3 C2 1.384(6) . ?
C3 C4 1.381(6) . ?
C2 H2 0.9500 . ?
C6 C5 1.384(6) . ?
C6 C8 1.544(6) . ?
C11 C12 1.378(6) . ?
C11 C8 1.544(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(6) . ?
C16 C15 1.385(7) . ?
C16 C17 1.504(6) . ?
C15 H15 0.9500 . ?
C15 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C8 C10 1.539(6) . ?
C8 C9 1.551(6) . ?
C18 N1 1.341(11) . ?
C18 C19 1.518(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 N1 1.544(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 N1 1.461(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O5A C18A 1.236(13) . ?
C18A N1A 1.329(12) . ?
C18A C19A 1.512(13) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A N1A 1.557(15) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21A N1A 1.458(14) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

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
O1 Cd1 O1 100.92(18) . 2_655 y
O1 Cd1 O3 86.28(13) 2_655 2_545 y
O1 Cd1 O3 86.28(13) . 1_645 y
O1 Cd1 O3 157.22(13) . 2_545 y
O1 Cd1 O3 157.22(13) 2_655 1_645 y
O3 Cd1 O3 95.38(18) 2_545 1_645 y
O2 Cd2 O2 92.47(16) . 2 y
O2 Cd2 O4 166.73(14) 2 2_545 y
O2 Cd2 O4 90.31(11) . 2_545 y
O2 Cd2 O4 90.31(11) 2 1_545 y
O2 Cd2 O4 166.73(14) . 1_545 y
O2 Cd2 O5 102.5(3) 2 2 y
O2 Cd2 O5 102.5(3) . . y
O2 Cd2 O5 80.2(5) 2 . y
O2 Cd2 O5 80.2(5) . 2 y
O4 Cd2 O4 89.93(19) 1_545 2_545 y
O4 Cd2 O5 90.7(3) 2_545 2 y
O4 Cd2 O5 86.6(5) 1_545 2 y
O4 Cd2 O5 90.8(3) 1_545 . y
O4 Cd2 O5 86.6(5) 2_545 . y
O5 Cd2 O5 176.2(9) 2 . y
O5A Cd2 O2 92.6(4) 2 2 y
O5A Cd2 O2 92.6(4) . . y
O5A Cd2 O2 84.2(6) 2 . y
O5A Cd2 O2 84.2(6) . 2 y
O5A Cd2 O4 100.6(4) 2 2_545 y
O5A Cd2 O4 82.7(6) 2 1_545 y
O5A Cd2 O4 100.6(4) . 1_545 y
O5A Cd2 O4 82.7(6) . 2_545 y
O5A Cd2 O5A 175.5(11) 2 . y
C1 O2 Cd2 126.8(3) . . ?
C1 O1 Cd1 102.8(3) . . ?
C17 O4 Cd2 133.3(3) . 1_565 ?
C17 O3 Cd1 102.7(4) . 1_465 ?
C18 O5 Cd2 142.1(10) . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C11 120.2(4) . . ?
C11 C13 H13 119.9 . . ?
O2 C1 C3 119.8(4) . . ?
O1 C1 O2 123.4(4) . . ?
O1 C1 C3 116.8(5) . . ?
C13 C14 H14 119.8 . . ?
C16 C14 C13 120.5(4) . . ?
C16 C14 H14 119.8 . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C3 C1 120.8(4) . . ?
C4 C3 C1 119.7(4) . . ?
C4 C3 C2 119.4(4) . . ?
C7 C2 H2 120.2 . . ?
C3 C2 C7 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C7 C6 C8 117.5(4) . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 C8 122.8(4) . . ?
C13 C11 C8 116.9(4) . . ?
C12 C11 C13 118.9(4) . . ?
C12 C11 C8 124.1(4) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C14 C16 C15 119.0(4) . . ?
C14 C16 C17 121.5(5) . . ?
C15 C16 C17 119.5(4) . . ?
C16 C15 H15 119.6 . . ?
C12 C15 C16 120.8(4) . . ?
C12 C15 H15 119.6 . . ?
C11 C12 C15 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C15 C12 H12 119.7 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
O4 C17 C16 119.8(5) . . ?
O3 C17 O4 123.6(5) . . ?
O3 C17 C16 116.6(5) . . ?
C6 C8 C9 105.8(4) . . ?
C11 C8 C6 111.2(3) . . ?
C11 C8 C9 112.0(4) . . ?
C10 C8 C6 113.2(4) . . ?
C10 C8 C11 106.0(4) . . ?
C10 C8 C9 108.6(4) . . ?
F1 C10 F2 107.1(4) . . ?
F1 C10 F3 106.7(4) . . ?
F1 C10 C8 111.7(4) . . ?
F2 C10 F3 105.9(4) . . ?
F2 C10 C8 113.4(4) . . ?
F3 C10 C8 111.6(4) . . ?
F6 C9 F4 106.9(4) . . ?
F6 C9 F5 107.9(4) . . ?
F6 C9 C8 112.0(4) . . ?
F4 C9 F5 105.8(4) . . ?
F4 C9 C8 111.0(4) . . ?
F5 C9 C8 112.9(4) . . ?
O5 C18 N1 118.2(10) . . ?
O5 C18 C19 121.5(11) . . ?
N1 C18 C19 120.3(10) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
C18 N1 C20 115.9(10) . . ?
C18 N1 C21 117.8(10) . . ?
C21 N1 C20 125.8(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18A O5A Cd2 149.5(13) . . ?
O5A C18A N1A 118.0(12) . . ?
O5A C18A C19A 121.4(12) . . ?
N1A C18A C19A 120.5(11) . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N1A C20A H20D 109.5 . . ?
N1A C20A H20E 109.5 . . ?
N1A C20A H20F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N1A C21A H21D 109.5 . . ?
N1A C21A H21E 109.5 . . ?
N1A C21A H21F 109.5 . . ?
C18A N1A C20A 116.6(11) . . ?
C18A N1A C21A 119.2(12) . . ?
C21A N1A C20A 124.1(13) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

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
Cd1 O1 C1 O2 0.8(5) . . . . ?
Cd1 O1 C1 C3 -176.7(3) . . . . ?
Cd1 O3 C17 O4 0.7(5) 1_465 . . . ?
Cd1 O3 C17 C16 -179.1(3) 1_465 . . . ?
Cd2 O2 C1 O1 93.9(5) . . . . ?
Cd2 O2 C1 C3 -88.7(4) . . . . ?
Cd2 O4 C17 O3 92.7(6) 1_565 . . . ?
Cd2 O4 C17 C16 -87.6(5) 1_565 . . . ?
Cd2 O5 C18 N1 151.2(15) . . . . ?
Cd2 O5 C18 C19 -29(3) . . . . ?
Cd2 O5A C18A N1A -141(2) . . . . ?
Cd2 O5A C18A C19A 40(4) . . . . ?
O2 C1 C3 C2 7.7(6) . . . . ?
O2 C1 C3 C4 -171.1(4) . . . . ?
O1 C1 C3 C2 -174.7(4) . . . . ?
O1 C1 C3 C4 6.5(6) . . . . ?
O5 C18 N1 C20 -171.8(19) . . . . ?
O5 C18 N1 C21 1.0(18) . . . . ?
C13 C14 C16 C15 1.3(6) . . . . ?
C13 C14 C16 C17 -177.5(4) . . . . ?
C13 C11 C12 C15 1.3(7) . . . . ?
C13 C11 C8 C6 -45.7(5) . . . . ?
C13 C11 C8 C10 77.8(5) . . . . ?
C13 C11 C8 C9 -163.9(4) . . . . ?
C1 C3 C2 C7 -178.2(4) . . . . ?
C1 C3 C4 C5 179.2(4) . . . . ?
C14 C13 C11 C12 -0.2(6) . . . . ?
C14 C13 C11 C8 -178.1(4) . . . . ?
C14 C16 C15 C12 -0.2(7) . . . . ?
C14 C16 C17 O4 2.2(6) . . . . ?
C14 C16 C17 O3 -178.1(4) . . . . ?
C7 C6 C5 C4 1.9(6) . . . . ?
C7 C6 C8 C11 -47.1(5) . . . . ?
C7 C6 C8 C10 -166.4(4) . . . . ?
C7 C6 C8 C9 74.8(5) . . . . ?
C2 C7 C6 C5 -0.9(6) . . . . ?
C2 C7 C6 C8 -177.0(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C6 C7 C2 C3 -0.4(6) . . . . ?
C6 C5 C4 C3 -1.6(7) . . . . ?
C6 C8 C10 F1 51.2(5) . . . . ?
C6 C8 C10 F2 -70.0(5) . . . . ?
C6 C8 C10 F3 170.5(4) . . . . ?
C6 C8 C9 F6 -70.7(5) . . . . ?
C6 C8 C9 F4 48.7(5) . . . . ?
C6 C8 C9 F5 167.3(4) . . . . ?
C11 C13 C14 C16 -1.1(6) . . . . ?
C11 C8 C10 F1 -71.1(5) . . . . ?
C11 C8 C10 F2 167.8(4) . . . . ?
C11 C8 C10 F3 48.3(5) . . . . ?
C11 C8 C9 F6 50.7(5) . . . . ?
C11 C8 C9 F4 170.0(4) . . . . ?
C11 C8 C9 F5 -71.3(5) . . . . ?
C5 C6 C8 C11 136.9(4) . . . . ?
C5 C6 C8 C10 17.7(6) . . . . ?
C5 C6 C8 C9 -101.2(5) . . . . ?
C16 C15 C12 C11 -1.1(7) . . . . ?
C15 C16 C17 O4 -176.6(4) . . . . ?
C15 C16 C17 O3 3.1(6) . . . . ?
C12 C11 C8 C6 136.5(4) . . . . ?
C12 C11 C8 C10 -100.0(5) . . . . ?
C12 C11 C8 C9 18.3(6) . . . . ?
C4 C3 C2 C7 0.6(6) . . . . ?
C17 C16 C15 C12 178.6(4) . . . . ?
C8 C6 C5 C4 177.8(4) . . . . ?
C8 C11 C12 C15 179.1(4) . . . . ?
C10 C8 C9 F6 167.4(4) . . . . ?
C10 C8 C9 F4 -73.2(5) . . . . ?
C10 C8 C9 F5 45.4(5) . . . . ?
C9 C8 C10 F1 168.4(4) . . . . ?
C9 C8 C10 F2 47.3(5) . . . . ?
C9 C8 C10 F3 -72.3(5) . . . . ?
C19 C18 N1 C20 8(2) . . . . ?
C19 C18 N1 C21 -179.2(13) . . . . ?
O5A C18A N1A C20A 179(2) . . . . ?
O5A C18A N1A C21A 0(2) . . . . ?
C19A C18A N1A C20A -2(2) . . . . ?
C19A C18A N1A C21A 178.8(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 336Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C4H8O] per Formula Unit 
which account for 80 electrons per unit cell.
;
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 -0.127 0.340 0.750 168.3 42.1 '1 THF'
2 -0.744 0.660 0.250 168.3 42.1 '1 THF'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Solid2
_database_code_depnum_ccdc_archive 'CCDC 2377785'
loop_
_audit_author_name
_audit_author_address
'Balendra Kumar'
;IIT Delhi
India
;
_audit_update_record             
;
2025-02-20 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H34 Mg3 O18 S2, 1[C4H9NO]'
_chemical_formula_sum            'C36 H43 Mg3 N O19 S2'
_chemical_formula_weight         930.76
_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'
Mg Mg 0.0486 0.0363 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.095(16)
_cell_length_b                   6.440(4)
_cell_length_c                   28.376(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.671(18)
_cell_angle_gamma                90
_cell_volume                     4168(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.948
_cell_measurement_theta_min      2.831
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.976
_exptl_transmission_factor_min   0.943
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7133
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.195
_diffrn_reflns_theta_max         24.195
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2564
_reflns_number_total             3231
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.041
_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)+(0.0633P)²+7.2613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1356
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C7(H7), C6(H6), C9(H9), C3(H3), C10(H10), C4(H4)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
S1 S 0.28318(3) -0.04107(13) 0.67266(3) 0.0172(2) Uani 1 1 d . . . . .
Mg2 Mg 0.5000 1.0000 0.5000 0.0103(3) Uani 1 2 d S . P . .
Mg1 Mg 0.43403(4) 0.50120(15) 0.48325(4) 0.0116(3) Uani 1 1 d . . . . .
O2 O 0.50353(9) 0.6943(3) 0.52119(9) 0.0123(5) Uani 1 1 d . . . . .
O4 O 0.43894(9) 0.3763(3) 0.55251(8) 0.0148(5) Uani 1 1 d . . . . .
O9 O 0.42699(9) 0.0391(3) 0.92976(7) 0.0142(5) Uani 1 1 d . . . . .
O5 O 0.44478(9) 0.0376(3) 0.53798(8) 0.0139(5) Uani 1 1 d . . . . .
O8 O 0.41458(9) 0.3761(3) 0.90977(7) 0.0150(5) Uani 1 1 d . . . . .
O1 O 0.37404(9) 0.7072(3) 0.49259(8) 0.0177(5) Uani 1 1 d . . . . .
H1 H 0.3910 0.8176 0.5068 0.027 Uiso 1 1 calc R U . . .
O3 O 0.36558(9) 0.2935(3) 0.44256(8) 0.0164(5) Uani 1 1 d . . . . .
H3A H 0.3793 0.1879 0.4331 0.025 Uiso 1 1 d R U . . .
H3B H 0.3422 0.3490 0.4141 0.025 Uiso 1 1 d R U . . .
O6 O 0.27756(9) -0.2632(3) 0.66937(8) 0.0225(5) Uani 1 1 d . . . . .
O7 O 0.23165(9) 0.0885(4) 0.65044(8) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.37741(13) 0.1317(5) 0.84149(11) 0.0139(7) Uani 1 1 d . . . . .
C14 C 0.40896(12) 0.1886(5) 0.89824(11) 0.0120(7) Uani 1 1 d . . . . .
C1 C 0.43036(13) 0.1898(5) 0.55867(11) 0.0142(7) Uani 1 1 d . . . . .
C13 C 0.31597(13) 0.2292(5) 0.75383(12) 0.0179(7) Uani 1 1 d . . . . .
H13 H 0.2933 0.3302 0.7292 0.022 Uiso 1 1 calc R U . . .
C2 C 0.39875(13) 0.1358(5) 0.59163(11) 0.0156(7) Uani 1 1 d . . . . .
C12 C 0.34555(13) 0.2813(5) 0.80562(11) 0.0165(7) Uani 1 1 d . . . . .
H12 H 0.3440 0.4196 0.8166 0.020 Uiso 1 1 calc R U . . .
C7 C 0.36228(14) 0.2842(5) 0.59904(12) 0.0192(7) Uani 1 1 d . . . . .
H7 H 0.3611 0.4213 0.5863 0.023 Uiso 1 1 calc R U . . .
C8 C 0.31973(13) 0.0284(5) 0.73830(12) 0.0173(7) Uani 1 1 d . . . . .
C6 C 0.32765(14) 0.2324(5) 0.62505(12) 0.0196(7) Uani 1 1 d . . . . .
H6 H 0.3026 0.3326 0.6300 0.024 Uiso 1 1 calc R U . . .
C9 C 0.35210(14) -0.1230(5) 0.77367(12) 0.0223(8) Uani 1 1 d . . . . .
H9 H 0.3547 -0.2600 0.7624 0.027 Uiso 1 1 calc R U . . .
C3 C 0.40144(14) -0.0616(5) 0.61158(12) 0.0194(7) Uani 1 1 d . . . . .
H3 H 0.4266 -0.1622 0.6071 0.023 Uiso 1 1 calc R U . . .
C5 C 0.33049(13) 0.0319(5) 0.64356(11) 0.0157(7) Uani 1 1 d . . . . .
C10 C 0.38042(15) -0.0705(5) 0.82545(12) 0.0222(8) Uani 1 1 d . . . . .
H10 H 0.4020 -0.1727 0.8502 0.027 Uiso 1 1 calc R U . . .
C4 C 0.36795(14) -0.1145(5) 0.63806(12) 0.0208(8) Uani 1 1 d . . . . .
H4 H 0.3706 -0.2496 0.6523 0.025 Uiso 1 1 calc R U . . .
C15 C 0.31503(15) 0.7508(6) 0.45862(14) 0.0318(9) Uani 1 1 d . . . . .
H15A H 0.2916 0.6224 0.4538 0.038 Uiso 1 1 calc R U . . .
H15B H 0.3135 0.7906 0.4244 0.038 Uiso 1 1 calc R U . . .
C16 C 0.28715(16) 0.9199(6) 0.47688(15) 0.0364(10) Uani 1 1 d . . . . .
H16A H 0.2462 0.9372 0.4520 0.055 Uiso 1 1 calc R U . . .
H16B H 0.3085 1.0501 0.4797 0.055 Uiso 1 1 calc R U . . .
H16C H 0.2885 0.8827 0.5109 0.055 Uiso 1 1 calc R U . . .
H2 H 0.5069(16) 0.688(6) 0.5491(15) 0.028(12) Uiso 1 1 d . . . . .


_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
S1 O6 1.437(3) . ?
S1 O7 1.444(2) . ?
S1 C8 1.756(3) . ?
S1 C5 1.769(3) . ?
Mg2 Mg1 3.554(2) 5_676 y
Mg2 Mg1 3.554(2) . y
Mg2 Mg1 3.568(2) 5_666 y
Mg2 Mg1 3.568(2) 1_565 y
Mg2 O2 2.050(2) 5_676 y
Mg2 O2 2.050(2) . y
Mg2 O9 2.084(2) 2_666 y
Mg2 O9 2.084(2) 6_565 y
Mg2 O5 2.094(2) 1_565 y
Mg2 O5 2.094(2) 5_666 y
Mg2 H2 2.41(4) . y
Mg1 Mg2 3.568(2) 1_545 y
Mg1 Mg1 3.040(3) 5_666 y
Mg1 O2 2.045(2) . y
Mg1 O2 2.054(2) 5_666 y
Mg1 O4 2.079(2) . y
Mg1 O8 2.088(3) 6_565 y
Mg1 O1 2.104(2) . y
Mg1 O3 2.102(2) . y
Mg1 H2 2.33(4) . y
O2 Mg1 2.055(2) 5_666 y
O2 H2 0.76(4) . ?
O4 C1 1.245(4) . ?
O9 Mg2 2.084(2) 2_646 y
O9 C14 1.263(4) . ?
O5 Mg2 2.094(2) 1_545 y
O5 C1 1.271(4) . ?
O8 Mg1 2.088(2) 6_566 y
O8 C14 1.244(4) . ?
O1 H1 0.8400 . ?
O1 C15 1.418(4) . ?
O3 H3A 0.8546 . ?
O3 H3B 0.8536 . ?
C11 C14 1.513(4) . ?
C11 C12 1.387(4) . ?
C11 C10 1.392(5) . ?
C1 C2 1.498(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(4) . ?
C13 C8 1.382(5) . ?
C2 C7 1.398(4) . ?
C2 C3 1.382(5) . ?
C12 H12 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.396(4) . ?
C8 C9 1.392(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C5 C4 1.386(4) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.499(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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 S1 O7 120.09(14) . . ?
O6 S1 C8 108.42(15) . . ?
O6 S1 C5 107.53(14) . . ?
O7 S1 C8 106.96(14) . . ?
O7 S1 C5 107.21(15) . . ?
C8 S1 C5 105.80(15) . . ?
Mg1 Mg2 Mg1 179.999(12) . 5_676 y
Mg1 Mg2 Mg1 50.53(5) 5_676 1_565 y
Mg1 Mg2 Mg1 129.47(5) . 1_565 y
Mg1 Mg2 Mg1 180.0 1_565 5_666 y
Mg1 Mg2 Mg1 129.47(5) 5_676 5_666 y
Mg1 Mg2 Mg1 50.53(5) . 5_666 y
Mg1 Mg2 H2 138.5(9) 1_565 . y
Mg1 Mg2 H2 40.6(9) . . y
Mg1 Mg2 H2 139.4(9) 5_676 . y
Mg1 Mg2 H2 41.5(9) 5_666 . y
O2 Mg2 Mg1 29.73(6) 5_676 5_676 y
O2 Mg2 Mg1 150.27(6) . 5_676 y
O2 Mg2 Mg1 150.27(6) 5_676 . y
O2 Mg2 Mg1 150.34(6) . 1_565 y
O2 Mg2 Mg1 29.66(6) . 5_666 y
O2 Mg2 Mg1 29.66(6) 5_676 1_565 y
O2 Mg2 Mg1 29.73(6) . . y
O2 Mg2 Mg1 150.34(6) 5_676 5_666 y
O2 Mg2 O2 180.0 5_676 . y
O2 Mg2 O9 85.54(8) . 2_666 y
O2 Mg2 O9 85.54(8) 5_676 6_565 y
O2 Mg2 O9 94.46(8) 5_676 2_666 y
O2 Mg2 O9 94.46(8) . 6_565 y
O2 Mg2 O5 94.75(8) 5_676 1_565 y
O2 Mg2 O5 94.76(8) . 5_666 y
O2 Mg2 O5 85.25(8) 5_676 5_666 y
O2 Mg2 O5 85.24(8) . 1_565 y
O2 Mg2 H2 162.7(9) 5_676 . y
O2 Mg2 H2 17.3(9) . . y
O9 Mg2 Mg1 114.30(6) 6_565 5_676 y
O9 Mg2 Mg1 101.07(6) 2_666 1_565 y
O9 Mg2 Mg1 114.30(6) 2_666 . y
O9 Mg2 Mg1 65.70(6) 2_666 5_676 y
O9 Mg2 Mg1 65.70(6) 6_565 . y
O9 Mg2 Mg1 78.93(6) 2_666 5_666 y
O9 Mg2 Mg1 101.07(6) 6_565 5_666 y
O9 Mg2 Mg1 78.93(6) 6_565 1_565 y
O9 Mg2 O9 180.0 6_565 2_666 y
O9 Mg2 O5 89.98(10) 2_666 5_666 y
O9 Mg2 O5 90.02(10) 2_666 1_565 y
O9 Mg2 O5 90.02(10) 6_565 5_666 y
O9 Mg2 O5 89.98(10) 6_565 1_565 y
O9 Mg2 H2 105.9(9) 6_565 . y
O9 Mg2 H2 74.1(9) 2_666 . y
O5 Mg2 Mg1 66.04(6) 1_565 1_565 y
O5 Mg2 Mg1 78.58(6) 5_666 5_676 y
O5 Mg2 Mg1 78.58(6) 1_565 . y
O5 Mg2 Mg1 113.96(6) 5_666 1_565 y
O5 Mg2 Mg1 101.42(6) 1_565 5_676 y
O5 Mg2 Mg1 113.96(6) 1_565 5_666 y
O5 Mg2 Mg1 101.42(6) 5_666 . y
O5 Mg2 Mg1 66.04(6) 5_666 5_666 y
O5 Mg2 O5 180.0 5_666 1_565 y
O5 Mg2 H2 72.7(9) 1_565 . y
O5 Mg2 H2 107.3(9) 5_666 . y
Mg2 Mg1 Mg2 129.47(5) . 1_545 y
Mg2 Mg1 H2 101.2(9) 1_545 . y
Mg2 Mg1 H2 42.4(9) . . y
Mg1 Mg1 Mg2 64.50(4) 5_666 1_545 y
Mg1 Mg1 Mg2 64.97(4) 5_666 . y
Mg1 Mg1 H2 50.5(9) 5_666 . y
O2 Mg1 Mg2 103.73(8) 5_666 . y
O2 Mg1 Mg2 103.51(8) . 1_545 y
O2 Mg1 Mg2 29.82(6) . . y
O2 Mg1 Mg2 29.59(6) 5_666 1_545 y
O2 Mg1 Mg1 42.00(7) 5_666 5_666 y
O2 Mg1 Mg1 42.26(7) . 5_666 y
O2 Mg1 O2 84.26(11) . 5_666 y
O2 Mg1 O4 94.30(10) 5_666 . y
O2 Mg1 O4 92.10(10) . . y
O2 Mg1 O8 92.11(10) 5_666 6_565 y
O2 Mg1 O8 95.06(10) . 6_565 y
O2 Mg1 O1 176.30(10) 5_666 . y
O2 Mg1 O1 92.76(10) . . y
O2 Mg1 O3 92.61(10) 5_666 . y
O2 Mg1 O3 176.71(10) . . y
O2 Mg1 H2 18.7(9) . . y
O2 Mg1 H2 90.1(9) 5_666 . y
O4 Mg1 Mg2 71.51(6) . 1_545 y
O4 Mg1 Mg2 112.51(7) . . y
O4 Mg1 Mg1 94.32(7) . 5_666 y
O4 Mg1 O8 170.83(9) . 6_565 y
O4 Mg1 O1 83.58(9) . . y
O4 Mg1 O3 89.17(9) . . y
O4 Mg1 H2 74.0(9) . . y
O8 Mg1 Mg2 72.13(7) 6_565 . y
O8 Mg1 Mg2 112.17(7) 6_565 1_545 y
O8 Mg1 Mg1 94.83(7) 6_565 5_666 y
O8 Mg1 O1 90.35(9) 6_565 . y
O8 Mg1 O3 84.00(9) 6_565 . y
O8 Mg1 H2 112.6(10) 6_565 . y
O1 Mg1 Mg2 150.46(7) . 1_545 y
O1 Mg1 Mg2 74.41(8) . . y
O1 Mg1 Mg1 134.98(8) . 5_666 y
O1 Mg1 H2 86.4(9) . . y
O3 Mg1 Mg2 151.29(7) . . y
O3 Mg1 Mg2 74.02(8) . 1_545 y
O3 Mg1 Mg1 134.61(8) . 5_666 y
O3 Mg1 O1 90.40(10) . . y
O3 Mg1 H2 163.1(9) . . y
Mg2 O2 Mg1 120.74(11) . 5_666 ?
Mg2 O2 H2 109(3) . . ?
Mg1 O2 Mg2 120.45(11) . . ?
Mg1 O2 Mg1 95.74(11) . 5_666 ?
Mg1 O2 H2 106(3) 5_666 . ?
Mg1 O2 H2 102(3) . . ?
C1 O4 Mg1 124.09(19) . . ?
C14 O9 Mg2 132.96(19) . 2_646 ?
C1 O5 Mg2 134.8(2) . 1_545 ?
C14 O8 Mg1 125.70(19) . 6_566 ?
Mg1 O1 H1 110.4 . . ?
C15 O1 Mg1 129.7(2) . . ?
C15 O1 H1 109.5 . . ?
Mg1 O3 H3A 109.5 . . ?
Mg1 O3 H3B 109.5 . . ?
H3A O3 H3B 104.1 . . ?
C12 C11 C14 119.9(3) . . ?
C12 C11 C10 120.2(3) . . ?
C10 C11 C14 119.9(3) . . ?
O9 C14 C11 116.3(3) . . ?
O8 C14 O9 125.9(3) . . ?
O8 C14 C11 117.8(3) . . ?
O4 C1 O5 125.4(3) . . ?
O4 C1 C2 118.6(3) . . ?
O5 C1 C2 115.9(3) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
C8 C13 C12 119.2(3) . . ?
C7 C2 C1 119.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 C7 119.4(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C13 C8 S1 120.1(2) . . ?
C13 C8 C9 121.5(3) . . ?
C9 C8 S1 118.4(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C6 C5 S1 119.1(2) . . ?
C6 C5 C4 121.5(3) . . ?
C4 C5 S1 119.4(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O1 C15 H15A 108.6 . . ?
O1 C15 H15B 108.6 . . ?
O1 C15 C16 114.5(3) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
S1 C8 C9 C10 -179.2(3) . . . . ?
S1 C5 C4 C3 174.8(2) . . . . ?
Mg2 O9 C14 O8 -33.9(4) 2_646 . . . ?
Mg2 O9 C14 C11 146.5(2) 2_646 . . . ?
Mg2 O5 C1 O4 14.7(5) 1_545 . . . ?
Mg2 O5 C1 C2 -167.41(19) 1_545 . . . ?
Mg1 O4 C1 O5 35.8(4) . . . . ?
Mg1 O4 C1 C2 -142.1(2) . . . . ?
Mg1 O8 C14 O9 -17.8(4) 6_566 . . . ?
Mg1 O8 C14 C11 161.79(18) 6_566 . . . ?
Mg1 O1 C15 C16 -175.6(2) . . . . ?
O4 C1 C2 C7 22.6(4) . . . . ?
O4 C1 C2 C3 -162.2(3) . . . . ?
O5 C1 C2 C7 -155.4(3) . . . . ?
O5 C1 C2 C3 19.7(4) . . . . ?
O6 S1 C8 C13 -161.0(2) . . . . ?
O6 S1 C8 C9 19.0(3) . . . . ?
O6 S1 C5 C6 157.4(2) . . . . ?
O6 S1 C5 C4 -20.2(3) . . . . ?
O7 S1 C8 C13 -30.1(3) . . . . ?
O7 S1 C8 C9 149.9(2) . . . . ?
O7 S1 C5 C6 27.0(3) . . . . ?
O7 S1 C5 C4 -150.6(2) . . . . ?
C14 C11 C12 C13 -179.1(3) . . . . ?
C14 C11 C10 C9 -179.5(3) . . . . ?
C1 C2 C7 C6 173.5(3) . . . . ?
C1 C2 C3 C4 -174.2(3) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C2 C7 C6 C5 0.4(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C12 C11 C14 O9 166.3(3) . . . . ?
C12 C11 C14 O8 -13.3(4) . . . . ?
C12 C11 C10 C9 0.5(5) . . . . ?
C12 C13 C8 S1 -179.4(2) . . . . ?
C12 C13 C8 C9 0.7(5) . . . . ?
C7 C2 C3 C4 0.9(5) . . . . ?
C7 C6 C5 S1 -175.7(2) . . . . ?
C7 C6 C5 C4 1.9(5) . . . . ?
C8 S1 C5 C6 -86.9(3) . . . . ?
C8 S1 C5 C4 95.5(3) . . . . ?
C8 C13 C12 C11 -1.5(4) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C6 C5 C4 C3 -2.7(5) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
C5 S1 C8 C13 83.9(3) . . . . ?
C5 S1 C8 C9 -96.1(3) . . . . ?
C10 C11 C14 O9 -13.7(4) . . . . ?
C10 C11 C14 O8 166.7(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 196 electrons were 
found in a volume of 752Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H9NO] per formula unit 
which account for 192 electrons 
per unit cell.
;
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 -0.826 0.250 188.1 48.8 '1 C4H9NO'
2 0.000 0.069 0.750 188.1 48.8 '1 C4H9NO'
3 0.500 0.068 0.250 188.1 48.8 '1 C4H9NO'
4 0.500 -0.320 0.750 188.1 48.8 '1 C4H9NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id 'Solid 2'
_olex2_submission_special_instructions 'No special instructions were received'
