# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_exp_10769
_database_code_depnum_ccdc_archive 'CCDC 2351942'
loop_
_audit_author_name
_audit_author_address
'Jing Lu'
;Liaocheng University
China
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Cd1.50 N3 O11'
_chemical_formula_weight         701.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2225(5)
_cell_length_b                   11.0134(5)
_cell_length_c                   12.1627(4)
_cell_angle_alpha                84.048(3)
_cell_angle_beta                 79.544(4)
_cell_angle_gamma                83.723(4)
_cell_volume                     1333.59(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3046
_cell_measurement_theta_min      3.7070
_cell_measurement_theta_max      70.7590

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    10.241
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.399
_exptl_absorpt_correction_T_min  0.60132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8474
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.709
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_full        67.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4777
_reflns_number_gt                3749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4777
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1182
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.39631(4) 0.27309(4) 0.69535(4) 0.03775(15) Uani 1 1 d . U . . .
Cd2 Cd 1.000000 1.000000 0.500000 0.04120(18) Uani 1 2 d S U P . .
N1 N 0.3657(6) 0.2842(6) 0.8894(5) 0.0556(14) Uani 1 1 d . U . . .
N2 N 0.3807(5) 0.0765(5) 0.7838(5) 0.0477(12) Uani 1 1 d . U . . .
O1 O 0.5382(4) 0.4235(4) 0.6751(4) 0.0571(12) Uani 1 1 d . U . . .
O2 O 0.6591(4) 0.2473(4) 0.6837(4) 0.0468(10) Uani 1 1 d . U . . .
O3 O 1.1588(4) 0.2600(4) 0.6812(4) 0.0506(11) Uani 1 1 d . U . . .
O4 O 1.2351(4) 0.4375(4) 0.6695(4) 0.0554(12) Uani 1 1 d . U . . .
O5 O 0.9658(4) 0.8114(4) 0.5754(4) 0.0521(11) Uani 1 1 d . U . . .
O6 O 0.7453(4) 0.8163(4) 0.5900(4) 0.0425(10) Uani 1 1 d . U . . .
O7 O 0.4553(4) 0.2041(4) 0.5223(3) 0.0487(11) Uani 1 1 d . U . . .
H7A H 0.385365 0.199932 0.494716 0.073 Uiso 1 1 d R U . . .
H7B H 0.504815 0.253412 0.480186 0.073 Uiso 1 1 d R U . . .
O8 O 0.7740(5) 1.0623(4) 0.5377(4) 0.0635(14) Uani 1 1 d . U . . .
H8B H 0.738142 1.023059 0.597453 0.095 Uiso 1 1 d R U . . .
H8C H 0.763592 1.138629 0.546073 0.095 Uiso 1 1 d R U . . .
O9 O 1.0293(6) 1.0596(5) 0.6675(5) 0.0768(17) Uani 1 1 d . U . . .
H9B H 1.091112 1.107130 0.660213 0.092 Uiso 1 1 d R U . . .
H9C H 1.042452 0.999340 0.715073 0.092 Uiso 1 1 d R U . . .
O10 O 0.6185(7) 0.3568(6) 0.3842(6) 0.113(2) Uani 1 1 d . U . . .
H10C H 0.652780 0.420131 0.395970 0.135 Uiso 1 1 d R U . . .
H10B H 0.570400 0.373081 0.333521 0.135 Uiso 1 1 d R U . . .
C1 C 0.6497(6) 0.3606(6) 0.6725(5) 0.0385(13) Uani 1 1 d . U . . .
C2 C 0.7708(5) 0.4312(5) 0.6557(5) 0.0320(11) Uani 1 1 d . U . . .
C3 C 0.8960(6) 0.3704(5) 0.6665(5) 0.0343(12) Uani 1 1 d . U . . .
H3 H 0.904816 0.285690 0.681663 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0069(5) 0.4355(5) 0.6549(4) 0.0307(11) Uani 1 1 d . U . . .
C5 C 1.1421(6) 0.3740(6) 0.6692(5) 0.0377(13) Uani 1 1 d . U . . .
C6 C 0.9921(6) 0.5618(5) 0.6301(5) 0.0337(12) Uani 1 1 d . U . . .
H6 H 1.066340 0.605932 0.621671 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8697(5) 0.6235(5) 0.6176(4) 0.0315(11) Uani 1 1 d . U . . .
C8 C 0.7609(5) 0.5571(5) 0.6313(5) 0.0315(11) Uani 1 1 d . U . . .
H8 H 0.677953 0.597916 0.623925 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8591(6) 0.7609(5) 0.5923(5) 0.0367(12) Uani 1 1 d . U . . .
C10 C 0.3649(9) 0.3857(9) 0.9401(7) 0.074(2) Uani 1 1 d . U . . .
H10 H 0.380122 0.458946 0.896541 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3413(10) 0.3856(10) 1.0594(8) 0.089(2) Uani 1 1 d . U . . .
H11 H 0.338054 0.457841 1.093530 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3241(10) 0.2791(11) 1.1207(8) 0.086(2) Uani 1 1 d . U . . .
H12 H 0.311442 0.277637 1.198469 0.103 Uiso 1 1 calc R U . . .
C13 C 0.3244(8) 0.1703(9) 1.0723(7) 0.0682(19) Uani 1 1 d . U . . .
C14 C 0.3472(7) 0.1782(7) 0.9529(6) 0.0520(15) Uani 1 1 d . U . . .
C15 C 0.3546(7) 0.0681(7) 0.8971(6) 0.0521(15) Uani 1 1 d . U . . .
C16 C 0.3905(8) -0.0242(7) 0.7322(7) 0.0640(18) Uani 1 1 d . U . . .
H16 H 0.408104 -0.018433 0.654202 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3754(9) -0.1413(8) 0.7912(8) 0.077(2) Uani 1 1 d . U . . .
H17 H 0.382846 -0.211231 0.752908 0.092 Uiso 1 1 calc R U . . .
C18 C 0.3497(9) -0.1482(8) 0.9048(8) 0.074(2) Uani 1 1 d . U . . .
H18 H 0.339163 -0.224171 0.944873 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3388(8) -0.0445(8) 0.9626(7) 0.0636(18) Uani 1 1 d . U . . .
C20 C 0.3134(8) -0.0467(9) 1.0828(7) 0.074(2) Uani 1 1 d . U . . .
H20 H 0.301500 -0.120696 1.125991 0.089 Uiso 1 1 calc R U . . .
C21 C 0.3067(9) 0.0548(10) 1.1324(7) 0.078(2) Uani 1 1 d . U . . .
H21 H 0.289538 0.050408 1.210344 0.094 Uiso 1 1 calc R U . . .
C22 C 0.054(3) 0.7109(17) 0.8496(14) 0.141(7) Uani 0.5 1 d D U P A 1
H22A H -0.023139 0.682593 0.828927 0.211 Uiso 0.5 1 d R U P A 1
H22B H 0.110291 0.641913 0.874487 0.211 Uiso 0.5 1 d R U P A 1
H22C H 0.102431 0.755333 0.785927 0.211 Uiso 0.5 1 d R U P A 1
C23 C 0.027(3) 0.6817(19) 1.0584(14) 0.133(7) Uani 0.5 1 d D U P A 1
H23A H -0.020152 0.721530 1.122445 0.200 Uiso 0.5 1 calc R U P A 1
H23B H 0.118402 0.659457 1.067665 0.200 Uiso 0.5 1 calc R U P A 1
H23C H -0.014031 0.609246 1.051705 0.200 Uiso 0.5 1 calc R U P A 1
C24 C 0.016(3) 0.8897(15) 0.9625(14) 0.129(6) Uani 0.5 1 d D U P A 1
H24 H 0.011342 0.918046 1.032723 0.155 Uiso 0.5 1 calc R U P A 1
O11 O 0.016(4) 0.9664(15) 0.8825(17) 0.155(7) Uani 0.5 1 d D U P A 1
N3 N 0.024(3) 0.7649(15) 0.9574(12) 0.120(5) Uani 0.5 1 d D U P A 1
C24' C 0.040(2) 0.8093(17) 0.8438(11) 0.111(5) Uani 0.5 1 d D U P B 2
H24' H 0.045282 0.777226 0.775207 0.134 Uiso 0.5 1 calc R U P B 2
C23' C 0.009(3) 0.7652(18) 1.0512(10) 0.116(6) Uani 0.5 1 d D U P B 2
H23D H -0.035408 0.846664 1.048869 0.174 Uiso 0.5 1 calc R U P B 2
H23E H 0.087428 0.764080 1.084484 0.174 Uiso 0.5 1 calc R U P B 2
H23F H -0.050212 0.709693 1.095076 0.174 Uiso 0.5 1 calc R U P B 2
O11' O 0.027(3) 0.9199(17) 0.8456(14) 0.139(7) Uani 0.5 1 d D U P B 2
C22' C 0.069(3) 0.5959(15) 0.9253(18) 0.149(7) Uani 0.5 1 d D U P B 2
H22D H -0.004918 0.569915 0.898356 0.224 Uiso 0.5 1 calc R U P B 2
H22E H 0.077553 0.552336 0.996587 0.224 Uiso 0.5 1 calc R U P B 2
H22F H 0.149781 0.579053 0.872589 0.224 Uiso 0.5 1 calc R U P B 2
N3' N 0.047(3) 0.7278(15) 0.9378(12) 0.120(5) Uani 0.5 1 d D U P B 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 O7 2.268(4) . ?
Cd1 O1 2.284(4) . ?
Cd1 N2 2.324(6) . ?
Cd1 N1 2.338(6) . ?
Cd1 O4 2.348(5) 1_455 ?
Cd1 O3 2.486(4) 1_455 ?
Cd1 O2 2.650(4) . ?
Cd2 O5 2.219(4) . ?
Cd2 O5 2.219(4) 2_776 ?
Cd2 O9 2.284(5) 2_776 ?
Cd2 O9 2.284(5) . ?
Cd2 O8 2.314(5) . ?
Cd2 O8 2.314(5) 2_776 ?
N1 C10 1.331(10) . ?
N1 C14 1.343(9) . ?
N2 C16 1.315(9) . ?
N2 C15 1.352(8) . ?
O1 C1 1.265(7) . ?
O2 C1 1.236(7) . ?
O3 C5 1.246(7) . ?
O4 C5 1.240(7) . ?
O5 C9 1.253(7) . ?
O6 C9 1.257(7) . ?
C1 C2 1.505(8) . ?
C2 C8 1.384(8) . ?
C2 C3 1.400(8) . ?
C3 C4 1.385(7) . ?
C4 C6 1.390(8) . ?
C4 C5 1.502(8) . ?
C6 C7 1.383(8) . ?
C7 C8 1.374(7) . ?
C7 C9 1.508(8) . ?
C10 C11 1.427(11) . ?
C11 C12 1.333(14) . ?
C12 C13 1.388(13) . ?
C13 C21 1.412(13) . ?
C13 C14 1.423(10) . ?
C14 C15 1.439(10) . ?
C15 C19 1.410(10) . ?
C16 C17 1.418(11) . ?
C17 C18 1.355(11) . ?
C18 C19 1.386(11) . ?
C19 C20 1.436(11) . ?
C20 C21 1.313(12) . ?
C22 N3 1.463(9) . ?
C23 N3 1.458(8) . ?
C24 O11 1.222(9) . ?
C24 N3 1.376(8) . ?
C24' O11' 1.212(9) . ?
C24' N3' 1.386(8) . ?
C23' N3' 1.453(9) . ?
C22' N3' 1.465(8) . ?

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
O7 Cd1 O1 98.88(17) . . ?
O7 Cd1 N2 93.00(18) . . ?
O1 Cd1 N2 137.69(18) . . ?
O7 Cd1 N1 162.3(2) . . ?
O1 Cd1 N1 88.2(2) . . ?
N2 Cd1 N1 71.2(2) . . ?
O7 Cd1 O4 103.31(17) . 1_455 ?
O1 Cd1 O4 83.95(15) . 1_455 ?
N2 Cd1 O4 132.37(17) . 1_455 ?
N1 Cd1 O4 93.6(2) . 1_455 ?
O7 Cd1 O3 88.43(15) . 1_455 ?
O1 Cd1 O3 136.85(16) . 1_455 ?
N2 Cd1 O3 83.57(17) . 1_455 ?
N1 Cd1 O3 97.51(18) . 1_455 ?
O4 Cd1 O3 53.11(14) 1_455 1_455 ?
O7 Cd1 O2 81.15(14) . . ?
O1 Cd1 O2 52.00(14) . . ?
N2 Cd1 O2 90.64(16) . . ?
N1 Cd1 O2 90.72(17) . . ?
O4 Cd1 O2 135.59(14) 1_455 . ?
O3 Cd1 O2 167.81(14) 1_455 . ?
O5 Cd2 O5 180.0 . 2_776 ?
O5 Cd2 O9 88.33(19) . 2_776 ?
O5 Cd2 O9 91.67(19) 2_776 2_776 ?
O5 Cd2 O9 91.67(19) . . ?
O5 Cd2 O9 88.33(19) 2_776 . ?
O9 Cd2 O9 180.0 2_776 . ?
O5 Cd2 O8 91.63(17) . . ?
O5 Cd2 O8 88.37(17) 2_776 . ?
O9 Cd2 O8 88.9(2) 2_776 . ?
O9 Cd2 O8 91.1(2) . . ?
O5 Cd2 O8 88.37(17) . 2_776 ?
O5 Cd2 O8 91.63(17) 2_776 2_776 ?
O9 Cd2 O8 91.1(2) 2_776 2_776 ?
O9 Cd2 O8 88.9(2) . 2_776 ?
O8 Cd2 O8 180.0 . 2_776 ?
C10 N1 C14 118.6(7) . . ?
C10 N1 Cd1 125.3(6) . . ?
C14 N1 Cd1 116.0(5) . . ?
C16 N2 C15 118.7(7) . . ?
C16 N2 Cd1 125.2(5) . . ?
C15 N2 Cd1 116.0(5) . . ?
C1 O1 Cd1 101.2(4) . . ?
C1 O2 Cd1 84.7(3) . . ?
C5 O3 Cd1 89.6(3) . 1_655 ?
C5 O4 Cd1 96.3(4) . 1_655 ?
C9 O5 Cd2 127.8(4) . . ?
O2 C1 O1 122.1(5) . . ?
O2 C1 C2 121.6(5) . . ?
O1 C1 C2 116.3(5) . . ?
C8 C2 C3 118.6(5) . . ?
C8 C2 C1 121.1(5) . . ?
C3 C2 C1 120.3(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C6 118.8(5) . . ?
C3 C4 C5 122.1(5) . . ?
C6 C4 C5 119.1(5) . . ?
O4 C5 O3 121.1(6) . . ?
O4 C5 C4 119.6(5) . . ?
O3 C5 C4 119.4(5) . . ?
C7 C6 C4 121.7(5) . . ?
C8 C7 C6 118.4(5) . . ?
C8 C7 C9 122.2(5) . . ?
C6 C7 C9 119.4(5) . . ?
C7 C8 C2 122.1(5) . . ?
O5 C9 O6 124.8(6) . . ?
O5 C9 C7 116.9(5) . . ?
O6 C9 C7 118.4(5) . . ?
N1 C10 C11 122.0(9) . . ?
C12 C11 C10 118.3(9) . . ?
C11 C12 C13 122.2(9) . . ?
C12 C13 C21 124.9(8) . . ?
C12 C13 C14 116.1(9) . . ?
C21 C13 C14 118.9(9) . . ?
N1 C14 C13 122.8(7) . . ?
N1 C14 C15 118.1(6) . . ?
C13 C14 C15 119.1(7) . . ?
N2 C15 C19 122.7(7) . . ?
N2 C15 C14 118.4(7) . . ?
C19 C15 C14 118.9(7) . . ?
N2 C16 C17 122.5(8) . . ?
C18 C17 C16 118.1(8) . . ?
C17 C18 C19 121.4(8) . . ?
C18 C19 C15 116.6(7) . . ?
C18 C19 C20 123.7(8) . . ?
C15 C19 C20 119.6(8) . . ?
C21 C20 C19 120.7(8) . . ?
C20 C21 C13 122.8(8) . . ?
O11 C24 N3 125.4(10) . . ?
C24 N3 C23 120.6(9) . . ?
C24 N3 C22 121.1(8) . . ?
C23 N3 C22 117.3(8) . . ?
O11' C24' N3' 124.0(10) . . ?
C24' N3' C23' 122.3(8) . . ?
C24' N3' C22' 119.5(9) . . ?
C23' N3' C22' 117.2(8) . . ?

_refine_diff_density_max         1.263
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_exp_12796
_database_code_depnum_ccdc_archive 'CCDC 2351943'
loop_
_audit_author_name
_audit_author_address
'Jing Lu'
;Liaocheng University
China
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H15 O12 Zn1.50'
_chemical_formula_weight         413.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.4786(7)
_cell_length_b                   12.9233(4)
_cell_length_c                   6.5827(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.399(5)
_cell_angle_gamma                90.00
_cell_volume                     1374.72(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3318
_cell_measurement_theta_min      4.3560
_cell_measurement_theta_max      71.0840

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3766
_exptl_absorpt_correction_T_max  0.4984
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4354
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.38
_diffrn_reflns_theta_max         71.19
_reflns_number_total             2408
_reflns_number_gt                2342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0655P)²+0.0971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         2408
_refine_ls_number_parameters     220
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 1.28263(8) 0.5000 0.0218(2) Uani 1 2 d S . .
Zn2 Zn 0.74144(3) 0.57076(6) 0.21548(9) 0.01739(19) Uani 1 1 d D . .
O1 O 1.0828(3) 1.3776(4) 0.4592(7) 0.0485(13) Uani 1 1 d D . .
H1B H 1.076(5) 1.411(5) 0.342(6) 0.073 Uiso 1 1 d D . .
H1C H 1.103(5) 1.417(4) 0.570(7) 0.073 Uiso 1 1 d D . .
O2 O 0.9440(2) 1.2874(3) 0.1482(6) 0.0331(8) Uani 1 1 d . . .
H2A H 0.9372 1.3501 0.1061 0.050 Uiso 1 1 d R . .
H2C H 0.8973 1.2571 0.1052 0.050 Uiso 1 1 d R . .
O3 O 1.06512(19) 1.1389(3) 0.5201(6) 0.0225(7) Uani 1 1 d . . .
O4 O 0.7840(2) 0.8080(3) 0.4091(6) 0.0246(8) Uani 1 1 d . . .
O5 O 0.8425(2) 0.6634(3) 0.3555(6) 0.0207(7) Uani 1 1 d . . .
O6 O 0.82306(19) 0.4647(2) 0.1620(6) 0.0210(7) Uani 1 1 d D . .
H6A H 0.7859(9) 0.4446(15) 0.0421(17) 0.031 Uiso 1 1 d D . .
H6C H 0.8524(8) 0.5113(12) 0.136(3) 0.031 Uiso 1 1 d D . .
O7 O 0.7198(2) 0.6340(3) -0.1023(5) 0.0282(8) Uani 1 1 d . . .
H7C H 0.7413 0.6939 -0.0893 0.034 Uiso 1 1 d R . .
H7B H 0.7409 0.5938 -0.1691 0.034 Uiso 1 1 d R . .
O8 O 0.6587(2) 0.6813(3) 0.2481(6) 0.0218(7) Uani 1 1 d . . .
H8B H 0.6187 0.6507 0.2662 0.033 Uiso 1 1 d R . .
H8C H 0.6838 0.7194 0.3588 0.033 Uiso 1 1 d R . .
O9 O 0.7651(2) 0.5044(3) 0.5365(6) 0.0287(8) Uani 1 1 d . . .
H9C H 0.7461 0.4433 0.5283 0.034 Uiso 1 1 d R . .
H9B H 0.8172 0.5066 0.6064 0.034 Uiso 1 1 d R . .
O10 O 0.64757(19) 0.4666(3) 0.1004(6) 0.0231(7) Uani 1 1 d . . .
O11 O 0.7141(2) 0.3228(3) 0.0806(6) 0.0236(7) Uani 1 1 d . . .
O12 O 0.5690(2) -0.0162(3) 0.0654(7) 0.0301(9) Uani 1 1 d . . .
C1 C 1.0000 1.0884(5) 0.5000 0.0174(13) Uani 1 2 d S . .
C2 C 1.0000 0.9747(5) 0.5000 0.0176(12) Uani 1 2 d S . .
C3 C 0.9272(3) 0.9203(4) 0.4623(7) 0.0151(8) Uani 1 1 d . . .
H3 H 0.8786 0.9563 0.4405 0.018 Uiso 1 1 calc R . .
C4 C 0.9262(3) 0.8131(4) 0.4570(7) 0.0153(9) Uani 1 1 d . . .
C5 C 1.0000 0.7595(5) 0.5000 0.0144(11) Uani 1 2 d S . .
H5 H 1.0000 0.6876 0.5000 0.017 Uiso 1 2 calc SR . .
C6 C 0.8445(3) 0.7574(4) 0.4041(7) 0.0164(8) Uani 1 1 d . . .
C7 C 0.6510(2) 0.3702(4) 0.0776(6) 0.0158(8) Uani 1 1 d . . .
C8 C 0.5734(3) 0.3094(4) 0.0397(7) 0.0134(8) Uani 1 1 d . . .
C9 C 0.5000 0.3631(5) 0.0000 0.0146(11) Uani 1 2 d S . .
H9 H 0.5000 0.4350 0.0000 0.018 Uiso 1 2 calc SR . .
C10 C 0.5000 0.1483(5) 0.0000 0.0154(12) Uani 1 2 d S . .
C11 C 0.5734(3) 0.2021(4) 0.0391(7) 0.0151(9) Uani 1 1 d . . .
H11 H 0.6223 0.1660 0.0646 0.018 Uiso 1 1 calc R . .
C12 C 0.5000 0.0317(5) 0.0000 0.0188(13) Uani 1 2 d S . .


_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
Zn1 O1 1.992(4) 2_756 ?
Zn1 O1 1.992(4) . ?
Zn1 O2 2.144(4) 2_756 ?
Zn1 O2 2.144(4) . ?
Zn1 O3 2.156(3) 2_756 ?
Zn1 O3 2.156(3) . ?
Zn1 C1 2.510(7) . ?
Zn2 O10 2.032(3) . ?
Zn2 O5 2.040(3) . ?
Zn2 O8 2.101(3) . ?
Zn2 O6 2.102(3) . ?
Zn2 O7 2.141(3) . ?
Zn2 O9 2.170(3) . ?
O3 C1 1.275(5) . ?
O4 C6 1.254(6) . ?
O5 C6 1.254(6) . ?
O10 C7 1.259(6) . ?
O11 C7 1.255(6) . ?
O12 C12 1.276(5) . ?
C1 O3 1.275(5) 2_756 ?
C1 C2 1.470(9) . ?
C2 C3 1.391(5) . ?
C2 C3 1.391(5) 2_756 ?
C3 C4 1.386(6) . ?
C4 C5 1.394(5) . ?
C4 C6 1.518(6) . ?
C5 C4 1.394(5) 2_756 ?
C7 C8 1.503(6) . ?
C8 C11 1.387(7) . ?
C8 C9 1.393(5) . ?
C9 C8 1.393(5) 2_655 ?
C10 C11 1.394(5) 2_655 ?
C10 C11 1.394(5) . ?
C10 C12 1.507(10) . ?
C12 O12 1.276(5) 2_655 ?

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 Zn1 O1 104.0(4) 2_756 . ?
O1 Zn1 O2 83.86(16) 2_756 2_756 ?
O1 Zn1 O2 94.12(16) . 2_756 ?
O1 Zn1 O2 94.12(16) 2_756 . ?
O1 Zn1 O2 83.86(16) . . ?
O2 Zn1 O2 176.7(2) 2_756 . ?
O1 Zn1 O3 98.3(2) 2_756 2_756 ?
O1 Zn1 O3 156.35(18) . 2_756 ?
O2 Zn1 O3 95.97(15) 2_756 2_756 ?
O2 Zn1 O3 86.85(14) . 2_756 ?
O1 Zn1 O3 156.35(18) 2_756 . ?
O1 Zn1 O3 98.3(2) . . ?
O2 Zn1 O3 86.85(14) 2_756 . ?
O2 Zn1 O3 95.97(15) . . ?
O3 Zn1 O3 61.04(17) 2_756 . ?
O1 Zn1 C1 128.01(18) 2_756 . ?
O1 Zn1 C1 128.01(18) . . ?
O2 Zn1 C1 91.63(11) 2_756 . ?
O2 Zn1 C1 91.63(11) . . ?
O3 Zn1 C1 30.52(9) 2_756 . ?
O3 Zn1 C1 30.52(9) . . ?
O10 Zn2 O5 173.76(15) . . ?
O10 Zn2 O8 89.94(13) . . ?
O5 Zn2 O8 93.80(14) . . ?
O10 Zn2 O6 90.50(13) . . ?
O5 Zn2 O6 86.10(13) . . ?
O8 Zn2 O6 176.11(15) . . ?
O10 Zn2 O7 94.12(14) . . ?
O5 Zn2 O7 90.99(13) . . ?
O8 Zn2 O7 88.18(14) . . ?
O6 Zn2 O7 87.93(14) . . ?
O10 Zn2 O9 85.89(14) . . ?
O5 Zn2 O9 88.93(14) . . ?
O8 Zn2 O9 92.99(14) . . ?
O6 Zn2 O9 90.90(14) . . ?
O7 Zn2 O9 178.83(15) . . ?
C1 O3 Zn1 90.3(3) . . ?
C6 O5 Zn2 128.2(3) . . ?
C7 O10 Zn2 129.2(3) . . ?
O3 C1 O3 118.4(6) 2_756 . ?
O3 C1 C2 120.8(3) 2_756 . ?
O3 C1 C2 120.8(3) . . ?
O3 C1 Zn1 59.2(3) 2_756 . ?
O3 C1 Zn1 59.2(3) . . ?
C2 C1 Zn1 180.000(1) . . ?
C3 C2 C3 119.4(6) . 2_756 ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C1 120.3(3) 2_756 . ?
C4 C3 C2 120.7(4) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 C6 118.8(4) . . ?
C5 C4 C6 121.9(4) . . ?
C4 C5 C4 120.5(6) 2_756 . ?
O4 C6 O5 124.8(4) . . ?
O4 C6 C4 118.4(4) . . ?
O5 C6 C4 116.8(4) . . ?
O11 C7 O10 124.2(4) . . ?
O11 C7 C8 118.7(4) . . ?
O10 C7 C8 117.2(4) . . ?
C11 C8 C9 119.9(4) . . ?
C11 C8 C7 121.5(4) . . ?
C9 C8 C7 118.6(4) . . ?
C8 C9 C8 120.2(6) 2_655 . ?
C11 C10 C11 120.3(6) 2_655 . ?
C11 C10 C12 119.9(3) 2_655 . ?
C11 C10 C12 119.9(3) . . ?
C8 C11 C10 119.8(4) . . ?
O12 C12 O12 121.9(6) 2_655 . ?
O12 C12 C10 119.1(3) 2_655 . ?
O12 C12 C10 119.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        71.19
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.126
