# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_ZJU-HOF-20
_database_code_depnum_ccdc_archive 'CCDC 2379943'
loop_
_audit_author_name
_audit_author_address
'Teng-Fei Zhang'
;Zhejiang University
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-03-16 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            'C16 H10 O8'
_chemical_formula_weight         330.24

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   10.641(4)
_cell_length_b                   31.496(12)
_cell_length_c                   18.574(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.863(15)
_cell_angle_gamma                90
_cell_volume                     6016(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2551
_cell_measurement_theta_min      2.269
_cell_measurement_theta_max      25.648

_exptl_crystal_description       Needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5321
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28632
_diffrn_reflns_av_unetI/netI     0.1890
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_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             5920
_reflns_number_gt                2642
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1000P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5920
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.1314
_refine_ls_wR_factor_ref         0.3818
_refine_ls_wR_factor_gt          0.3243
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
O1 O 0.7029(5) 0.30141(14) 1.0204(3) 0.0710(15) Uani 1 1 d . . . . .
H1A H 0.736144 0.278354 1.038594 0.107 Uiso 1 1 calc R U . . .
O2 O 0.6898(5) 0.26703(14) 0.9114(3) 0.0760(15) Uani 1 1 d . . . . .
O3 O 0.5732(5) 0.44971(13) 1.0211(3) 0.0633(13) Uani 1 1 d . . . . .
H3B H 0.557098 0.473229 1.038084 0.095 Uiso 1 1 calc R U . . .
O4 O 0.4694(5) 0.48043(13) 0.9145(3) 0.0669(14) Uani 1 1 d . . . . .
O5 O 0.3451(4) 0.30122(10) 0.9788(2) 0.0453(10) Uani 1 1 d . . . . .
H5B H 0.378992 0.277989 0.995655 0.068 Uiso 1 1 calc R U . . .
O6 O 0.3329(4) 0.26837(11) 0.8725(2) 0.0553(12) Uani 1 1 d . . . . .
O7 O 0.2187(4) 0.45079(10) 0.9777(2) 0.0430(10) Uani 1 1 d . . . . .
H7B H 0.199574 0.473677 0.995570 0.064 Uiso 1 1 calc R U . . .
O8 O 0.1169(4) 0.48193(11) 0.8723(2) 0.0534(11) Uani 1 1 d . . . . .
O9 O 0.1715(5) 0.48085(12) 0.5449(3) 0.0577(12) Uani 1 1 d . . . . .
O10 O 0.0793(5) 0.44755(12) 0.4385(3) 0.0579(12) Uani 1 1 d . . . . .
H10A H 0.093136 0.470856 0.419882 0.087 Uiso 1 1 calc R U . . .
O11 O -0.0618(5) 0.30065(12) 0.4419(3) 0.0604(13) Uani 1 1 d . . . . .
H11B H -0.094398 0.277132 0.425708 0.091 Uiso 1 1 calc R U . . .
O12 O -0.0446(5) 0.26734(11) 0.5492(3) 0.0578(12) Uani 1 1 d . . . . .
C1 C 0.6702(6) 0.29877(16) 0.9468(4) 0.0469(16) Uani 1 1 d . . . . .
C2 C 0.6122(5) 0.33804(16) 0.9082(4) 0.0445(15) Uani 1 1 d . . . . .
C3 C 0.5997(6) 0.37403(17) 0.9474(4) 0.0489(15) Uani 1 1 d . . . . .
H3A H 0.628534 0.374028 1.000211 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5448(5) 0.41077(16) 0.9097(4) 0.0408(14) Uani 1 1 d . . . . .
C5 C 0.5083(5) 0.41019(15) 0.8303(4) 0.0433(15) Uani 1 1 d . . . . .
H5A H 0.475849 0.435162 0.803137 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5204(5) 0.37315(15) 0.7932(3) 0.0408(13) Uani 1 1 d . . . . .
C7 C 0.5725(5) 0.33747(16) 0.8298(4) 0.0430(14) Uani 1 1 d . . . . .
H7A H 0.581961 0.312491 0.803025 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5282(6) 0.44963(16) 0.9479(4) 0.0463(15) Uani 1 1 d . . . . .
C9 C 0.3138(5) 0.29999(15) 0.9095(4) 0.0391(13) Uani 1 1 d . . . . .
C10 C 0.2564(5) 0.33849(14) 0.8666(3) 0.0299(11) Uani 1 1 d . . . . .
C11 C 0.2457(5) 0.37588(15) 0.9084(3) 0.0391(13) Uani 1 1 d . . . . .
H11A H 0.271156 0.376434 0.961258 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1947(5) 0.41185(13) 0.8655(3) 0.0294(11) Uani 1 1 d . . . . .
C13 C 0.1569(5) 0.41166(14) 0.7919(3) 0.0359(13) Uani 1 1 d . . . . .
H13A H 0.122647 0.437114 0.767057 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1653(4) 0.37467(14) 0.7475(3) 0.0292(11) Uani 1 1 d . . . . .
C15 C 0.2168(5) 0.33816(14) 0.7920(3) 0.0384(14) Uani 1 1 d . . . . .
H15A H 0.223042 0.312248 0.767015 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1754(5) 0.45116(14) 0.9092(4) 0.0382(13) Uani 1 1 d . . . . .
C17 C 0.1252(4) 0.37438(14) 0.6703(3) 0.0342(13) Uani 1 1 d . . . . .
C18 C 0.1395(5) 0.41068(14) 0.6260(3) 0.0306(11) Uani 1 1 d . . . . .
H18A H 0.178721 0.435666 0.650498 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0993(5) 0.41045(14) 0.5513(3) 0.0366(13) Uani 1 1 d . . . . .
C20 C 0.0437(5) 0.37430(14) 0.5112(3) 0.0374(13) Uani 1 1 d . . . . .
H20A H 0.016952 0.374095 0.458280 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0300(5) 0.33845(14) 0.5536(3) 0.0360(13) Uani 1 1 d . . . . .
C22 C 0.0692(5) 0.33808(14) 0.6275(3) 0.0305(11) Uani 1 1 d . . . . .
H22A H 0.059611 0.312646 0.653069 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1192(5) 0.44949(14) 0.5084(3) 0.0333(12) Uani 1 1 d . . . . .
C24 C -0.0289(5) 0.29983(14) 0.5100(3) 0.0326(12) Uani 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
O1 C1 1.324(8) . ?
O2 C1 1.244(7) . ?
O3 C8 1.320(8) . ?
O4 C8 1.232(7) . ?
O5 C9 1.245(7) . ?
O6 C9 1.256(6) . ?
O7 C16 1.237(7) . ?
O8 C16 1.256(6) . ?
O9 C23 1.246(6) . ?
O10 C23 1.260(7) . ?
O11 C24 1.224(6) . ?
O12 C24 1.291(6) . ?
C1 C2 1.483(8) . ?
C2 C3 1.372(8) . ?
C2 C7 1.408(9) . ?
C3 C4 1.400(8) . ?
C4 C5 1.426(9) . ?
C4 C8 1.448(8) . ?
C5 C6 1.378(7) . ?
C6 C7 1.356(7) . ?
C6 C6 1.552(13) 2_656 ?
C9 C10 1.493(7) . ?
C10 C15 1.340(8) . ?
C10 C11 1.431(7) . ?
C11 C12 1.410(7) . ?
C12 C13 1.323(8) . ?
C12 C16 1.523(6) . ?
C13 C14 1.444(7) . ?
C14 C17 1.387(7) . ?
C14 C15 1.440(7) . ?
C17 C22 1.432(7) . ?
C17 C18 1.439(7) . ?
C18 C19 1.344(8) . ?
C19 C20 1.406(7) . ?
C19 C23 1.509(6) . ?
C20 C21 1.406(7) . ?
C21 C22 1.328(8) . ?
C21 C24 1.506(7) . ?

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
O2 C1 O1 124.2(6) . . ?
O2 C1 C2 121.3(7) . . ?
O1 C1 C2 114.4(5) . . ?
C3 C2 C7 121.0(5) . . ?
C3 C2 C1 121.2(6) . . ?
C7 C2 C1 117.8(5) . . ?
C2 C3 C4 120.2(6) . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 C8 122.8(6) . . ?
C5 C4 C8 118.9(5) . . ?
C6 C5 C4 119.5(5) . . ?
C7 C6 C5 122.0(6) . . ?
C7 C6 C6 119.3(4) . 2_656 ?
C5 C6 C6 118.7(4) . 2_656 ?
C6 C7 C2 118.9(5) . . ?
O4 C8 O3 121.3(6) . . ?
O4 C8 C4 121.9(6) . . ?
O3 C8 C4 116.6(5) . . ?
O5 C9 O6 123.6(5) . . ?
O5 C9 C10 119.4(5) . . ?
O6 C9 C10 116.9(5) . . ?
C15 C10 C11 121.3(5) . . ?
C15 C10 C9 121.5(4) . . ?
C11 C10 C9 117.2(5) . . ?
C12 C11 C10 115.3(5) . . ?
C13 C12 C11 123.4(4) . . ?
C13 C12 C16 120.5(5) . . ?
C11 C12 C16 116.0(5) . . ?
C12 C13 C14 123.2(5) . . ?
C17 C14 C15 124.0(5) . . ?
C17 C14 C13 123.3(5) . . ?
C15 C14 C13 112.7(5) . . ?
C10 C15 C14 124.0(5) . . ?
O7 C16 O8 124.8(5) . . ?
O7 C16 C12 118.3(4) . . ?
O8 C16 C12 116.8(5) . . ?
C14 C17 C22 123.6(5) . . ?
C14 C17 C18 122.4(5) . . ?
C22 C17 C18 114.0(5) . . ?
C19 C18 C17 122.3(5) . . ?
C18 C19 C20 122.1(5) . . ?
C18 C19 C23 119.4(5) . . ?
C20 C19 C23 118.5(5) . . ?
C19 C20 C21 116.3(5) . . ?
C22 C21 C20 122.4(5) . . ?
C22 C21 C24 121.7(5) . . ?
C20 C21 C24 115.8(5) . . ?
C21 C22 C17 122.8(5) . . ?
O9 C23 O10 125.8(5) . . ?
O9 C23 C19 117.6(5) . . ?
O10 C23 C19 116.7(5) . . ?
O11 C24 O12 123.7(5) . . ?
O11 C24 C21 120.6(5) . . ?
O12 C24 C21 115.7(5) . . ?

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.097




# start Validation Reply Form
_vrf_PLAT084_ZJU-HOF-20          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The obtained crystals were relatively small and exhibited weak 
diffraction. Several batches of samples were tried, but no crystals of better 
quality than this set of data could be obtained.
;
_vrf_PLAT097_ZJU-HOF-20          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.96 eA-3  
RESPONSE: This residual electron density cannot be assigned because it 
does not conform to a reasonable chemical structure model. The structural 
model we have currently obtained is already correct and reasonable.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_C2H4@ZJU-HOF-20a
_database_code_depnum_ccdc_archive 'CCDC 2379946'
loop_
_audit_author_name
_audit_author_address
'Tengfei Zhang'
;Zhejiang University
China
;
_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2025-03-16 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            'C26 H19 O12'
_chemical_formula_weight         523.41

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   31.507(10)
_cell_length_b                   10.607(3)
_cell_length_c                   35.859(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11984(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4255
_cell_measurement_theta_min      2.787
_cell_measurement_theta_max      25.683

_exptl_crystal_description       Needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             4336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4544
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51201
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5468
_reflns_number_gt                2508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.994

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       BrukerAPEX3
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1873P)²+37.5289P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5468
_refine_ls_number_parameters     346
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.2027
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.3668
_refine_ls_wR_factor_gt          0.2641
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.006
_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
O1 O 0.5734(2) 0.4286(7) 0.0976(3) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.596559 0.402194 0.088919 0.109 Uiso 1 1 calc R U . . .
O2 O 0.6068(2) 0.3923(8) 0.1513(3) 0.068(2) Uani 1 1 d . . . . .
O3 O 0.4246(2) 0.4437(8) 0.3670(3) 0.080(3) Uani 1 1 d . . . . .
H3B H 0.401554 0.415783 0.375531 0.119 Uiso 1 1 calc R U . . .
O4 O 0.3929(2) 0.3952(8) 0.3138(3) 0.070(2) Uani 1 1 d . . . . .
O5 O 0.3936(2) 0.7171(9) 0.3459(3) 0.088(3) Uani 1 1 d . U . . .
H5A H 0.373449 0.696793 0.359987 0.132 Uiso 1 1 calc R U . . .
O6 O 0.4249(3) 0.7632(10) 0.3997(4) 0.091(3) Uani 1 1 d . . . . .
O7 O 0.5729(3) 0.8989(10) 0.3998(4) 0.103(4) Uani 1 1 d . . . . .
H7B H 0.596126 0.920187 0.409506 0.154 Uiso 1 1 calc R U . . .
O8 O 0.6062(3) 0.9395(9) 0.3475(4) 0.103(4) Uani 1 1 d . . . . .
O9 O 0.6077(2) 0.7195(8) 0.1849(3) 0.081(3) Uani 1 1 d . . . . .
O10 O 0.5745(2) 0.7637(8) 0.1303(4) 0.076(3) Uani 1 1 d . . . . .
H10A H 0.597602 0.737543 0.121421 0.114 Uiso 1 1 calc R U . . .
O11 O 0.4259(2) 0.8985(8) 0.1297(2) 0.068(2) Uani 1 1 d D U . . .
O12 O 0.3946(2) 0.9409(8) 0.1837(3) 0.090(3) Uani 1 1 d D U . . .
H12A H 0.374071 0.958754 0.169723 0.135 Uiso 1 1 calc R U . . .
C1 C 0.5746(3) 0.4241(9) 0.1348(5) 0.054(3) Uani 1 1 d . U . . .
C2 C 0.5366(3) 0.4641(8) 0.1541(4) 0.048(2) Uani 1 1 d . U . . .
C3 C 0.500000 0.500000 0.1339(6) 0.061(5) Uani 1 2 d S T P . .
H3A H 0.499998 0.499999 0.107432 0.073 Uiso 1 2 calc R U P . .
C4 C 0.5366(3) 0.4641(9) 0.1924(3) 0.049(3) Uani 1 1 d . U . . .
H4A H 0.561070 0.440119 0.206138 0.059 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.500000 0.2101(5) 0.046(3) Uani 1 2 d S TU P . .
C6 C 0.500000 0.500000 0.2527(5) 0.056(4) Uani 1 2 d S TU P . .
C7 C 0.4629(3) 0.4728(9) 0.2737(4) 0.064(4) Uani 1 1 d . . . . .
H7A H 0.437263 0.455456 0.260702 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4626(3) 0.4704(10) 0.3130(4) 0.062(3) Uani 1 1 d . U . . .
C9 C 0.500000 0.500000 0.3306(5) 0.051(4) Uani 1 2 d S TU P . .
H9A H 0.500000 0.499997 0.357132 0.061 Uiso 1 2 calc R U P . .
C10 C 0.4248(3) 0.4325(10) 0.3312(4) 0.060(3) Uani 1 1 d . U . . .
C11 C 0.4243(4) 0.7609(13) 0.3654(5) 0.073(4) Uani 1 1 d . U . . .
C12 C 0.4632(3) 0.7955(10) 0.3430(5) 0.068(4) Uani 1 1 d . . . . .
C13 C 0.4993(3) 0.8294(8) 0.3644(5) 0.069(4) Uani 1 1 d . U . . .
H13A H 0.499341 0.829048 0.390892 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5354(3) 0.8638(9) 0.3432(4) 0.060(3) Uani 1 1 d . U . . .
C15 C 0.5365(4) 0.8643(11) 0.3075(4) 0.065(3) Uani 1 1 d . U . . .
H15A H 0.562590 0.887707 0.296117 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5009(3) 0.8316(9) 0.2822(3) 0.057(2) Uani 1 1 d . U . . .
C17 C 0.4644(4) 0.7963(10) 0.3059(5) 0.068(4) Uani 1 1 d . U . . .
H17A H 0.439201 0.771680 0.293388 0.082 Uiso 1 1 calc R U . . .
C18 C 0.5763(5) 0.9011(13) 0.3651(6) 0.078(4) Uani 1 1 d . U . . .
C19 C 0.5011(2) 0.8331(10) 0.2441(3) 0.053(2) Uani 1 1 d D U . . .
C20 C 0.4645(2) 0.8631(8) 0.2239(3) 0.056(2) Uani 1 1 d D U . . .
H20A H 0.439137 0.883316 0.236844 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4646(3) 0.8638(9) 0.1857(3) 0.060(3) Uani 1 1 d D U . . .
C22 C 0.5013(2) 0.8317(7) 0.1651(3) 0.060(3) Uani 1 1 d D U . . .
H22A H 0.501674 0.831885 0.138587 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5368(2) 0.7996(9) 0.1862(3) 0.055(2) Uani 1 1 d D U . . .
C24 C 0.5372(2) 0.8005(7) 0.2236(3) 0.054(2) Uani 1 1 d D U . . .
H24A H 0.562485 0.778540 0.236398 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5760(3) 0.7595(10) 0.1652(5) 0.060(3) Uani 1 1 d . U . . .
C26 C 0.4253(3) 0.9025(8) 0.1642(3) 0.056(3) Uani 1 1 d D U . . .
C3' C 0.3460(4) 0.635(2) 0.2454(7) 0.162(7) Uani 1 1 d D U . . .
H3'1 H 0.329618 0.599846 0.265433 0.243 Uiso 1 1 d R U . . .
H3'2 H 0.328527 0.675338 0.224741 0.243 Uiso 1 1 d R U . . .
C4' C 0.3859(3) 0.6717(13) 0.2501(5) 0.086(4) Uani 1 1 d D U . . .
H4'1 H 0.403003 0.630418 0.270831 0.128 Uiso 1 1 d R U . . .
H4'2 H 0.402127 0.706139 0.229861 0.128 Uiso 1 1 d R U . . .


_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
O1 C1 1.335(16) . ?
O2 C1 1.221(14) . ?
O3 C10 1.290(16) . ?
O4 C10 1.247(14) . ?
O5 C11 1.282(17) . ?
O6 C11 1.229(18) . ?
O7 C18 1.25(2) . ?
O8 C18 1.204(19) . ?
O9 C25 1.295(16) . ?
O10 C25 1.254(16) . ?
O11 C26 1.239(10) . ?
O12 C26 1.260(10) . ?
C1 C2 1.447(14) . ?
C2 C4 1.373(15) . ?
C2 C3 1.414(14) . ?
C4 C5 1.369(13) . ?
C5 C6 1.53(2) . ?
C6 C7 1.420(15) . ?
C6 C7 1.420(15) 2_665 ?
C7 C8 1.410(19) . ?
C8 C9 1.374(14) . ?
C8 C10 1.416(16) . ?
C11 C12 1.510(19) . ?
C12 C17 1.33(2) . ?
C12 C13 1.419(17) . ?
C13 C14 1.416(16) . ?
C14 C15 1.280(18) . ?
C14 C18 1.560(19) . ?
C15 C16 1.483(16) . ?
C16 C19 1.368(13) . ?
C16 C17 1.478(17) . ?
C19 C20 1.397(10) . ?
C19 C24 1.398(10) . ?
C20 C21 1.370(11) . ?
C21 C22 1.412(10) . ?
C21 C26 1.515(13) . ?
C22 C23 1.393(10) . ?
C23 C24 1.340(11) . ?
C23 C25 1.510(14) . ?
C3' C4' 1.326(12) . ?

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
O2 C1 O1 121.1(10) . . ?
O2 C1 C2 122.4(14) . . ?
O1 C1 C2 116.4(10) . . ?
C4 C2 C3 120.7(11) . . ?
C4 C2 C1 118.7(10) . . ?
C3 C2 C1 120.6(13) . . ?
C2 C3 C2 118.5(18) 2_665 . ?
C5 C4 C2 117.6(11) . . ?
C4 C5 C4 124.9(17) 2_665 . ?
C4 C5 C6 117.5(8) 2_665 . ?
C4 C5 C6 117.5(8) . . ?
C7 C6 C7 116.0(17) . 2_665 ?
C7 C6 C5 122.0(9) . . ?
C7 C6 C5 122.0(9) 2_665 . ?
C8 C7 C6 122.6(11) . . ?
C9 C8 C7 116.8(12) . . ?
C9 C8 C10 125.0(14) . . ?
C7 C8 C10 118.2(11) . . ?
C8 C9 C8 125.2(18) 2_665 . ?
O4 C10 O3 121.5(11) . . ?
O4 C10 C8 122.5(14) . . ?
O3 C10 C8 116.0(11) . . ?
O6 C11 O5 124.4(13) . . ?
O6 C11 C12 121.0(13) . . ?
O5 C11 C12 114.2(15) . . ?
C17 C12 C13 121.0(13) . . ?
C17 C12 C11 123.8(12) . . ?
C13 C12 C11 115.2(14) . . ?
C14 C13 C12 114.8(15) . . ?
C15 C14 C13 124.1(12) . . ?
C15 C14 C18 118.7(13) . . ?
C13 C14 C18 117.3(14) . . ?
C14 C15 C16 126.1(12) . . ?
C19 C16 C17 125.5(10) . . ?
C19 C16 C15 127.2(10) . . ?
C17 C16 C15 107.2(11) . . ?
C12 C17 C16 126.8(12) . . ?
O8 C18 O7 126.4(16) . . ?
O8 C18 C14 118.0(17) . . ?
O7 C18 C14 115.2(14) . . ?
C16 C19 C20 121.2(9) . . ?
C16 C19 C24 121.7(9) . . ?
C20 C19 C24 117.0(9) . . ?
C21 C20 C19 121.2(9) . . ?
C20 C21 C22 121.5(9) . . ?
C20 C21 C26 120.4(7) . . ?
C22 C21 C26 118.0(9) . . ?
C23 C22 C21 115.5(10) . . ?
C24 C23 C22 123.3(9) . . ?
C24 C23 C25 119.6(9) . . ?
C22 C23 C25 117.1(11) . . ?
C23 C24 C19 121.3(8) . . ?
O10 C25 O9 125.9(11) . . ?
O10 C25 C23 117.2(10) . . ?
O9 C25 C23 116.9(14) . . ?
O11 C26 O12 125.2(10) . . ?
O11 C26 C21 119.0(8) . . ?
O12 C26 C21 115.7(9) . . ?

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
O2 C1 C2 C4 -1.1(14) . . . . ?
O1 C1 C2 C4 -178.4(9) . . . . ?
O2 C1 C2 C3 -179.9(8) . . . . ?
O1 C1 C2 C3 2.8(12) . . . . ?
C4 C2 C3 C2 0.0(6) . . . 2_665 ?
C1 C2 C3 C2 178.8(9) . . . 2_665 ?
C3 C2 C4 C5 0.0(12) . . . . ?
C1 C2 C4 C5 -178.8(7) . . . . ?
C2 C4 C5 C4 0.0(6) . . . 2_665 ?
C2 C4 C5 C6 180.0(6) . . . . ?
C4 C5 C6 C7 32.2(6) 2_665 . . . ?
C4 C5 C6 C7 -147.8(6) . . . . ?
C4 C5 C6 C7 -147.8(6) 2_665 . . 2_665 ?
C4 C5 C6 C7 32.1(6) . . . 2_665 ?
C7 C6 C7 C8 -1.1(7) 2_665 . . . ?
C5 C6 C7 C8 178.9(7) . . . . ?
C6 C7 C8 C9 2.1(14) . . . . ?
C6 C7 C8 C10 -175.1(8) . . . . ?
C7 C8 C9 C8 -1.0(7) . . . 2_665 ?
C10 C8 C9 C8 175.9(13) . . . 2_665 ?
C9 C8 C10 O4 -173.0(10) . . . . ?
C7 C8 C10 O4 3.8(17) . . . . ?
C9 C8 C10 O3 9.8(17) . . . . ?
C7 C8 C10 O3 -173.3(10) . . . . ?
O6 C11 C12 C17 -179.1(13) . . . . ?
O5 C11 C12 C17 8.2(18) . . . . ?
O6 C11 C12 C13 0.2(19) . . . . ?
O5 C11 C12 C13 -172.5(10) . . . . ?
C17 C12 C13 C14 0.4(14) . . . . ?
C11 C12 C13 C14 -178.9(10) . . . . ?
C12 C13 C14 C15 -0.6(15) . . . . ?
C12 C13 C14 C18 -179.5(10) . . . . ?
C13 C14 C15 C16 1.0(19) . . . . ?
C18 C14 C15 C16 179.9(10) . . . . ?
C14 C15 C16 C19 178.9(12) . . . . ?
C14 C15 C16 C17 -1.1(16) . . . . ?
C13 C12 C17 C16 -0.7(18) . . . . ?
C11 C12 C17 C16 178.6(10) . . . . ?
C19 C16 C17 C12 -179.1(11) . . . . ?
C15 C16 C17 C12 0.9(15) . . . . ?
C15 C14 C18 O8 6.4(19) . . . . ?
C13 C14 C18 O8 -174.6(12) . . . . ?
C15 C14 C18 O7 179.8(13) . . . . ?
C13 C14 C18 O7 -1.2(17) . . . . ?
C17 C16 C19 C20 32.6(18) . . . . ?
C15 C16 C19 C20 -147.4(9) . . . . ?
C17 C16 C19 C24 -145.0(9) . . . . ?
C15 C16 C19 C24 35.0(18) . . . . ?
C16 C19 C20 C21 -179.6(10) . . . . ?
C24 C19 C20 C21 -1.8(14) . . . . ?
C19 C20 C21 C22 1.4(16) . . . . ?
C19 C20 C21 C26 -177.1(8) . . . . ?
C20 C21 C22 C23 0.0(14) . . . . ?
C26 C21 C22 C23 178.6(8) . . . . ?
C21 C22 C23 C24 -1.1(13) . . . . ?
C21 C22 C23 C25 177.5(9) . . . . ?
C22 C23 C24 C19 0.7(15) . . . . ?
C25 C23 C24 C19 -177.9(9) . . . . ?
C16 C19 C24 C23 178.5(10) . . . . ?
C20 C19 C24 C23 0.8(14) . . . . ?
C24 C23 C25 O10 -178.0(10) . . . . ?
C22 C23 C25 O10 3.4(14) . . . . ?
C24 C23 C25 O9 4.4(14) . . . . ?
C22 C23 C25 O9 -174.3(9) . . . . ?
C20 C21 C26 O11 -177.8(10) . . . . ?
C22 C21 C26 O11 3.6(15) . . . . ?
C20 C21 C26 O12 4.6(14) . . . . ?
C22 C21 C26 O12 -174.0(9) . . . . ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.094




# start Validation Reply Form
_vrf_PLAT084_C2H4@ZJU-HOF-20a    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Due to the low-resolution of the very small crystal loaded 
with guest molecules.
;
_vrf_PLAT340_C2H4@ZJU-HOF-20a    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01668 Ang.  
RESPONSE: Limited resolution and relatively imprecise diffraction data from
 challenging small crystal loaded with guest molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ZJU-HOF-20(MeOH)
_database_code_depnum_ccdc_archive 'CCDC 2379944'
loop_
_audit_author_name
_audit_author_address
'Teng-Fei Zhang' 'Zhejiang University'
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-03-16 downloaded from the CCDC.
;

_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H10 O8), 4(C H4 O)'
_chemical_formula_sum            'C36 H36 O20'
_chemical_formula_weight         788.65
_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'
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           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                   17.7926(10)
_cell_length_b                   7.0890(4)
_cell_length_c                   30.6465(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.730(2)
_cell_angle_gamma                90
_cell_volume                     3738.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.367
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1562 before and 0.0855 after correction. The Ratio of minimum to maximum transmission is 0.9188. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            20822
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2992
_reflns_number_total             4111
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.020
_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)+(0.0765P)²+3.2470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1513
_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, All O(H) groups
2.a Rotating group:
 O007(H007)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00S(H00A,H00C,H00E), C00R(H00F,H00J,H00L)
2.d Idealised tetrahedral OH refined as rotating group:
 O003(H003), O3(H3), O006(H006), O009(H009)
2.e Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O002 O 0.48244(8) 0.7316(2) 0.37938(5) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.13350(8) 0.4297(2) 0.33200(5) 0.0265(4) Uani 1 1 d . . . . .
O003 O 0.29746(9) 0.4155(2) 0.05601(5) 0.0269(4) Uani 1 1 d . . . . .
H003 H 0.331925 0.382604 0.043239 0.040 Uiso 1 1 calc GR . . . .
O3 O 0.22620(8) 0.4936(2) 0.39412(4) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.192361 0.455174 0.406764 0.036 Uiso 1 1 calc GR . . . .
O004 O 0.39300(8) 0.3730(2) 0.11810(5) 0.0279(4) Uani 1 1 d . . . . .
O006 O 0.02673(8) 0.7029(2) 0.13816(5) 0.0282(4) Uani 1 1 d . . . . .
H006 H -0.015639 0.751883 0.124351 0.042 Uiso 1 1 calc GR . . . .
O007 O 0.50214(8) 0.7401(2) 0.31030(5) 0.0288(4) Uani 1 1 d . . . . .
H007 H 0.549719 0.803217 0.325768 0.043 Uiso 1 1 d GR . . . .
O008 O 0.04422(9) 0.6769(2) 0.06877(5) 0.0288(4) Uani 1 1 d . . . . .
C00B C 0.33111(11) 0.5893(3) 0.34403(6) 0.0151(4) Uani 1 1 d . . . . .
H00B H 0.348508 0.598599 0.375944 0.018 Uiso 1 1 calc R . . . .
C00C C 0.38119(11) 0.6309(3) 0.31715(6) 0.0152(4) Uani 1 1 d . . . . .
C00D C 0.19694(11) 0.5408(3) 0.10550(6) 0.0155(4) Uani 1 1 d . . . . .
H00D H 0.178890 0.540252 0.073542 0.019 Uiso 1 1 calc R . . . .
C00E C 0.25552(11) 0.5342(3) 0.32381(6) 0.0150(4) Uani 1 1 d . . . . .
C00F C 0.25122(11) 0.5487(3) 0.19977(6) 0.0143(4) Uani 1 1 d . . . . .
C00G C 0.35629(11) 0.6137(3) 0.27041(6) 0.0154(4) Uani 1 1 d . . . . .
H00G H 0.391495 0.639215 0.252466 0.018 Uiso 1 1 calc R . . . .
C00H C 0.29939(11) 0.4909(3) 0.17290(6) 0.0150(4) Uani 1 1 d . . . . .
H00H H 0.351419 0.454573 0.186662 0.018 Uiso 1 1 calc R . . . .
C00I C 0.23009(11) 0.5215(3) 0.27691(6) 0.0139(4) Uani 1 1 d . . . . .
H00I H 0.177816 0.486504 0.263386 0.017 Uiso 1 1 calc R . . . .
C00J C 0.14801(11) 0.5971(3) 0.13193(6) 0.0158(4) Uani 1 1 d . . . . .
C00K C 0.17490(11) 0.6000(3) 0.17879(6) 0.0151(4) Uani 1 1 d . . . . .
H00K H 0.140904 0.637215 0.196627 0.018 Uiso 1 1 calc R . . . .
C00L C 0.27994(11) 0.5593(3) 0.24959(6) 0.0141(4) Uani 1 1 d . . . . .
C00M C 0.27227(11) 0.4856(3) 0.12619(6) 0.0154(4) Uani 1 1 d . . . . .
C00N C 0.06781(11) 0.6623(3) 0.10935(6) 0.0173(4) Uani 1 1 d . . . . .
C00O C 0.46015(11) 0.7042(3) 0.33910(6) 0.0176(4) Uani 1 1 d . . . . .
C00P C 0.19929(11) 0.4814(3) 0.35035(6) 0.0160(4) Uani 1 1 d . . . . .
C00Q C 0.32681(11) 0.4199(3) 0.09954(6) 0.0174(4) Uani 1 1 d . . . . .
O1 O 0.37900(11) 0.8776(4) 0.06983(5) 0.0536(7) Uani 1 1 d . . . . .
H1 H 0.413(2) 0.827(5) 0.0831(7) 0.080 Uiso 1 1 calc GR . . . .
C00S C 0.37241(16) 0.8496(4) 0.02349(7) 0.0382(6) Uani 1 1 d . . . . .
H00A H 0.324732 0.909730 0.005847 0.057 Uiso 1 1 calc GR . . . .
H00C H 0.370501 0.714119 0.016967 0.057 Uiso 1 1 calc GR . . . .
H00E H 0.417429 0.905552 0.015425 0.057 Uiso 1 1 calc GR . . . .
O009 O 0.09267(10) 0.1678(3) -0.01852(5) 0.0398(5) Uani 1 1 d . . . . .
H009 H 0.050852 0.215394 -0.033561 0.060 Uiso 1 1 calc GR . . . .
C00R C 0.09230(14) 0.1610(4) 0.02734(7) 0.0330(6) Uani 1 1 d . . . . .
H00F H 0.075893 0.283561 0.036505 0.049 Uiso 1 1 calc GR . . . .
H00J H 0.144673 0.131677 0.045636 0.049 Uiso 1 1 calc GR . . . .
H00L H 0.056073 0.063134 0.031793 0.049 Uiso 1 1 calc GR . . . .


_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
O002 C00O 1.212(2) . ?
O2 C00P 1.219(2) . ?
O003 H003 0.8400 . ?
O003 C00Q 1.304(2) . ?
O3 H3 0.8400 . ?
O3 C00P 1.307(2) . ?
O004 C00Q 1.217(2) . ?
O006 H006 0.8400 . ?
O006 C00N 1.313(2) . ?
O007 H007 0.9681 . ?
O007 C00O 1.318(2) . ?
O008 C00N 1.212(2) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.390(3) . ?
C00B C00E 1.386(3) . ?
C00C C00G 1.393(3) . ?
C00C C00O 1.488(3) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.390(3) . ?
C00D C00M 1.386(3) . ?
C00E C00I 1.396(3) . ?
C00E C00P 1.489(3) . ?
C00F C00H 1.393(3) . ?
C00F C00K 1.395(3) . ?
C00F C00L 1.484(2) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.400(3) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.390(3) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.392(3) . ?
C00J C00K 1.394(3) . ?
C00J C00N 1.492(3) . ?
C00K H00K 0.9500 . ?
C00M C00Q 1.493(3) . ?
O1 H1 0.74(4) . ?
O1 C00S 1.409(3) . ?
C00S H00A 0.9800 . ?
C00S H00C 0.9800 . ?
C00S H00E 0.9800 . ?
O009 H009 0.8400 . ?
O009 C00R 1.408(3) . ?
C00R H00F 0.9800 . ?
C00R H00J 0.9800 . ?
C00R H00L 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
C00Q O003 H003 109.5 . . ?
C00P O3 H3 109.5 . . ?
C00N O006 H006 109.5 . . ?
C00O O007 H007 109.6 . . ?
C00C C00B H00B 120.3 . . ?
C00E C00B H00B 120.3 . . ?
C00E C00B C00C 119.33(17) . . ?
C00B C00C C00G 120.44(17) . . ?
C00B C00C C00O 118.66(17) . . ?
C00G C00C C00O 120.80(17) . . ?
C00J C00D H00D 120.3 . . ?
C00M C00D H00D 120.3 . . ?
C00M C00D C00J 119.40(17) . . ?
C00B C00E C00I 120.15(17) . . ?
C00B C00E C00P 122.47(17) . . ?
C00I C00E C00P 117.35(17) . . ?
C00H C00F C00K 118.52(17) . . ?
C00H C00F C00L 121.38(17) . . ?
C00K C00F C00L 120.09(17) . . ?
C00C C00G H00G 119.6 . . ?
C00C C00G C00L 120.71(18) . . ?
C00L C00G H00G 119.6 . . ?
C00F C00H H00H 119.6 . . ?
C00M C00H C00F 120.81(17) . . ?
C00M C00H H00H 119.6 . . ?
C00E C00I H00I 119.4 . . ?
C00L C00I C00E 121.18(17) . . ?
C00L C00I H00I 119.4 . . ?
C00D C00J C00K 120.19(17) . . ?
C00D C00J C00N 119.05(17) . . ?
C00K C00J C00N 120.71(17) . . ?
C00F C00K H00K 119.7 . . ?
C00J C00K C00F 120.68(17) . . ?
C00J C00K H00K 119.7 . . ?
C00G C00L C00F 121.56(17) . . ?
C00I C00L C00F 120.25(17) . . ?
C00I C00L C00G 118.16(17) . . ?
C00D C00M C00H 120.38(17) . . ?
C00D C00M C00Q 121.71(17) . . ?
C00H C00M C00Q 117.91(17) . . ?
O006 C00N C00J 112.72(16) . . ?
O008 C00N O006 124.38(18) . . ?
O008 C00N C00J 122.90(18) . . ?
O002 C00O O007 123.80(18) . . ?
O002 C00O C00C 122.89(18) . . ?
O007 C00O C00C 113.29(16) . . ?
O2 C00P O3 123.46(18) . . ?
O2 C00P C00E 121.57(17) . . ?
O3 C00P C00E 114.97(16) . . ?
O003 C00Q C00M 114.85(17) . . ?
O004 C00Q O003 124.07(18) . . ?
O004 C00Q C00M 121.07(18) . . ?
C00S O1 H1 109.5 . . ?
O1 C00S H00A 109.5 . . ?
O1 C00S H00C 109.5 . . ?
O1 C00S H00E 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00A C00S H00E 109.5 . . ?
H00C C00S H00E 109.5 . . ?
C00R O009 H009 109.5 . . ?
O009 C00R H00F 109.5 . . ?
O009 C00R H00J 109.5 . . ?
O009 C00R H00L 109.5 . . ?
H00F C00R H00J 109.5 . . ?
H00F C00R H00L 109.5 . . ?
H00J C00R H00L 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
C00B C00C C00G C00L 1.7(3) . . . . ?
C00B C00C C00O O002 -1.0(3) . . . . ?
C00B C00C C00O O007 -179.41(18) . . . . ?
C00B C00E C00I C00L 1.5(3) . . . . ?
C00B C00E C00P O2 -178.54(19) . . . . ?
C00B C00E C00P O3 1.0(3) . . . . ?
C00C C00B C00E C00I -0.3(3) . . . . ?
C00C C00B C00E C00P 177.95(18) . . . . ?
C00C C00G C00L C00F 177.16(17) . . . . ?
C00C C00G C00L C00I -0.5(3) . . . . ?
C00D C00J C00K C00F 0.7(3) . . . . ?
C00D C00J C00N O006 177.04(18) . . . . ?
C00D C00J C00N O008 -3.5(3) . . . . ?
C00D C00M C00Q O003 -1.3(3) . . . . ?
C00D C00M C00Q O004 179.48(19) . . . . ?
C00E C00B C00C C00G -1.3(3) . . . . ?
C00E C00B C00C C00O 175.30(17) . . . . ?
C00E C00I C00L C00F -178.78(17) . . . . ?
C00E C00I C00L C00G -1.1(3) . . . . ?
C00F C00H C00M C00D 1.0(3) . . . . ?
C00F C00H C00M C00Q -179.26(18) . . . . ?
C00G C00C C00O O002 175.60(19) . . . . ?
C00G C00C C00O O007 -2.8(3) . . . . ?
C00H C00F C00K C00J -1.3(3) . . . . ?
C00H C00F C00L C00G 35.3(3) . . . . ?
C00H C00F C00L C00I -147.06(19) . . . . ?
C00H C00M C00Q O003 179.00(18) . . . . ?
C00H C00M C00Q O004 -0.2(3) . . . . ?
C00I C00E C00P O2 -0.3(3) . . . . ?
C00I C00E C00P O3 179.26(17) . . . . ?
C00J C00D C00M C00H -1.6(3) . . . . ?
C00J C00D C00M C00Q 178.68(18) . . . . ?
C00K C00F C00H C00M 0.4(3) . . . . ?
C00K C00F C00L C00G -143.65(19) . . . . ?
C00K C00F C00L C00I 34.0(3) . . . . ?
C00K C00J C00N O006 -5.7(3) . . . . ?
C00K C00J C00N O008 173.8(2) . . . . ?
C00L C00F C00H C00M -178.53(17) . . . . ?
C00L C00F C00K C00J 177.67(17) . . . . ?
C00M C00D C00J C00K 0.7(3) . . . . ?
C00M C00D C00J C00N 178.04(17) . . . . ?
C00N C00J C00K C00F -176.51(18) . . . . ?
C00O C00C C00G C00L -174.81(18) . . . . ?
C00P C00E C00I C00L -176.84(17) . . . . ?

_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_ZJU-HOF-20@C2H6
_database_code_depnum_ccdc_archive 'CCDC 2379945'
loop_
_audit_author_name
_audit_author_address
'Teng-Fei Zhang' 'Zhejiang University'
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-03-16 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            'C28 H27 O12'
_chemical_formula_weight         555.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   10.618(5)
_cell_length_b                   31.506(15)
_cell_length_c                   35.80(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11976(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    2997
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      25.06

_exptl_crystal_description       Needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             4656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60058
_diffrn_reflns_av_unetI/netI     0.1827
_diffrn_reflns_av_R_equivalents  0.2689
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5664
_reflns_number_gt                2275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.994

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       BrukerAPEX3
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+200.0000P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   3(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5664
_refine_ls_number_parameters     382
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.2721
_refine_ls_R_factor_gt           0.1572
_refine_ls_wR_factor_ref         0.4725
_refine_ls_wR_factor_gt          0.3544
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003

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
O9 O 0.1499(13) 0.3242(4) -0.1193(5) 0.055(4) Uani 1 1 d . . . . .
H9A H 0.172552 0.348089 -0.127379 0.083 Uiso 1 1 calc R U . . .
O8 O 0.0162(13) 0.1751(3) -0.1186(4) 0.051(4) Uani 1 1 d . . . . .
H8A H -0.008830 0.151906 -0.127484 0.076 Uiso 1 1 calc R U . . .
O7 O -0.0281(13) 0.1425(3) -0.0653(4) 0.053(3) Uani 1 1 d . . . . .
O11 O -0.0342(15) 0.3564(4) 0.0958(5) 0.070(4) Uani 1 1 d . . . . .
O12 O 0.0123(15) 0.3240(4) 0.1503(4) 0.072(5) Uani 1 1 d . . . . .
H12D H -0.011530 0.347651 0.158572 0.108 Uiso 1 1 calc R U . . .
O6 O 0.1939(16) 0.1429(4) 0.0973(5) 0.079(5) Uani 1 1 d . . . . .
O10 O 0.1908(14) 0.3556(4) -0.0668(5) 0.068(4) Uani 1 1 d . . . . .
O5 O 0.1502(15) 0.1777(4) 0.1515(4) 0.072(4) Uani 1 1 d . . . . .
H5A H 0.173673 0.155005 0.161565 0.108 Uiso 1 1 calc R U . . .
C16 C 0.0803(12) 0.2495(4) 0.0346(5) 0.037(4) Uani 1 1 d . . . . .
C25 C 0.0100(14) 0.1738(5) -0.0838(5) 0.036(4) Uani 1 1 d . U . . .
C23 C 0.1107(14) 0.2854(3) -0.0252(4) 0.045(4) Uani 1 1 d D U . . .
H00Q H 0.125425 0.311299 -0.012294 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0827(11) 0.2493(3) -0.0839(4) 0.050(4) Uani 1 1 d D U . . .
H00A H 0.081012 0.249416 -0.110415 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0521(13) 0.2131(3) -0.0255(4) 0.047(4) Uani 1 1 d D U . . .
H00T H 0.029724 0.187679 -0.012831 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1162(16) 0.2852(4) -0.0633(4) 0.048(4) Uani 1 1 d D U . . .
C20 C 0.0518(14) 0.2133(4) -0.0634(4) 0.047(4) Uani 1 1 d D U . . .
C14 C 0.0454(14) 0.2867(5) 0.0938(5) 0.040(4) Uani 1 1 d . . . . .
C24 C 0.1520(15) 0.3245(5) -0.0851(5) 0.038(4) Uani 1 1 d . U . . .
C17 C 0.1172(15) 0.2126(5) 0.0582(6) 0.044(5) Uani 1 1 d . . . . .
H01E H 0.144337 0.187207 0.046285 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1136(14) 0.2139(4) 0.0945(5) 0.039(4) Uani 1 1 d . . . . .
C26 C 0.013(2) 0.3249(6) 0.1162(6) 0.050(5) Uani 1 1 d . U . . .
C15 C 0.0482(15) 0.2856(5) 0.0576(5) 0.043(5) Uani 1 1 d . . . . .
H01U H 0.026992 0.311078 0.044966 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1514(18) 0.1735(6) 0.1167(7) 0.056(7) Uani 1 1 d . . . . .
C18 C 0.0843(16) 0.2489(3) -0.0045(4) 0.045(4) Uani 1 1 d D U . . .
C13 C 0.0791(13) 0.2505(4) 0.1160(6) 0.049(5) Uani 1 1 d . . . . .
H020 H 0.078588 0.250750 0.142550 0.059 Uiso 1 1 calc R U . . .
O2 O 0.9412(13) -0.0751(4) 0.3696(4) 0.056(4) Uani 1 1 d . . . . .
O4 O 0.9294(13) 0.0738(4) 0.0989(4) 0.058(4) Uani 1 1 d . . . . .
O3 O 0.8929(14) 0.1064(4) 0.1525(4) 0.055(3) Uani 1 1 d . . . . .
H3A H 0.868428 0.125188 0.137567 0.083 Uiso 1 1 calc R U . . .
O1 O 0.8947(14) -0.1065(4) 0.3154(4) 0.059(4) Uani 1 1 d . . . . .
H1A H 0.875772 -0.125184 0.331212 0.089 Uiso 1 1 calc R U . . .
C7 C 0.9642(14) 0.0358(4) 0.1935(5) 0.034(4) Uani 1 1 d . U . . .
H1 H 0.939577 0.060257 0.207243 0.041 Uiso 1 1 calc R U . . .
C5 C 1.000000 0.000000 0.2544(7) 0.035(6) Uani 1 2 d S T P . .
C10 C 0.9259(14) 0.0749(4) 0.1350(5) 0.031(4) Uani 1 1 d D U . . .
C9 C 1.000000 0.000000 0.1365(7) 0.043(6) Uani 1 2 d S T P . .
H010 H 1.000000 0.000000 0.109963 0.051 Uiso 1 2 calc R U P . .
C4 C 0.9709(16) -0.0364(5) 0.2735(4) 0.042(4) Uani 1 1 d . . . . .
H012 H 0.952750 -0.061696 0.260106 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9676(14) -0.0366(4) 0.3128(5) 0.034(4) Uani 1 1 d . . . . .
C8 C 0.9640(15) 0.0363(4) 0.1542(5) 0.039(4) Uani 1 1 d D . . . .
C3 C 1.000000 0.000000 0.3333(7) 0.038(5) Uani 1 2 d S T P . .
H01L H 0.999998 0.000000 0.359812 0.045 Uiso 1 2 calc R U P . .
C1 C 0.9327(17) -0.0746(6) 0.3316(6) 0.052(5) Uani 1 1 d . . . . .
C6 C 1.000000 0.000000 0.2116(7) 0.037(6) Uani 1 2 d S T P . .
C3' C 0.831(2) 0.1140(6) 0.2481(7) 0.084(6) Uani 1 1 d D U . . .
H7A H 0.774708 0.105656 0.229593 0.127 Uiso 1 1 d R U . . .
H7B H 0.800758 0.110406 0.273813 0.127 Uiso 1 1 d R U . . .
H7C H 0.903428 0.100686 0.248133 0.127 Uiso 1 1 d R U . . .
C4' C 0.868(3) 0.1605(7) 0.2403(10) 0.154(11) Uani 1 1 d D U . . .
H12A H 0.860139 0.176125 0.263849 0.232 Uiso 1 1 d R U . . .
H12B H 0.803116 0.170515 0.222769 0.232 Uiso 1 1 d R U . . .
H12C H 0.951299 0.161325 0.229549 0.232 Uiso 1 1 d R U . . .
C1' C 0.262(5) 0.0900(14) 0.0000(14) 0.105(13) Uani 0.5 1 d D U P A 1
H1'1 H 0.228959 0.080819 0.024242 0.157 Uiso 0.5 1 d R U P A 1
H1'2 H 0.354454 0.089943 0.000824 0.157 Uiso 0.5 1 d R U P A 1
H1'3 H 0.233307 0.079455 -0.019500 0.157 Uiso 0.5 1 d R U P A 1
C2' C 0.246(5) 0.1381(14) 0.0032(15) 0.105(13) Uani 0.5 1 d D U P A 1
H2'1 H 0.278306 0.148775 0.024323 0.157 Uiso 0.5 1 d R U P A 1
H2'2 H 0.153346 0.142311 0.002962 0.157 Uiso 0.5 1 d R U P A 1
H2'3 H 0.277139 0.147007 -0.021362 0.157 Uiso 0.5 1 d R U P A 1
C5' C 0.143(7) 0.0386(19) 0.009(2) 0.19(3) Uani 0.5 1 d D U P B 2
H5'1 H 0.233855 0.040546 0.004752 0.283 Uiso 0.5 1 d R U P B 2
H5'2 H 0.102308 0.024893 -0.012167 0.283 Uiso 0.5 1 d R U P B 2
H5'3 H 0.127461 0.021897 0.031829 0.283 Uiso 0.5 1 d R U P B 2
C6' C 0.096(7) 0.0848(17) 0.0122(16) 0.17(3) Uani 0.5 1 d D U P B 2
H6'1 H 0.080766 0.090132 0.038786 0.248 Uiso 0.5 1 d R U P B 2
H6'2 H 0.015809 0.087088 -0.001463 0.248 Uiso 0.5 1 d R U P B 2
H6'3 H 0.155357 0.105754 0.002457 0.248 Uiso 0.5 1 d R 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
O9 C24 1.23(2) . ?
O9 H9A 0.8400 . ?
O8 C25 1.25(2) . ?
O8 H8A 0.8400 . ?
O7 C25 1.26(2) . ?
O11 C26 1.33(2) . ?
O12 C26 1.22(2) . ?
O12 H12D 0.8400 . ?
O6 C11 1.27(3) . ?
O10 C24 1.25(2) . ?
O5 C11 1.25(3) . ?
O5 H5A 0.8400 . ?
C16 C18 1.400(18) . ?
C16 C15 1.44(2) . ?
C16 C17 1.49(2) . ?
C25 C20 1.51(2) . ?
C23 C22 1.367(13) . ?
C23 C18 1.397(11) . ?
C23 H00Q 0.9500 . ?
C21 C20 1.389(12) . ?
C21 C22 1.396(12) . ?
C21 H00A 0.9500 . ?
C19 C20 1.356(12) . ?
C19 C18 1.400(12) . ?
C19 H00T 0.9500 . ?
C22 C24 1.51(2) . ?
C14 C15 1.30(2) . ?
C14 C13 1.44(2) . ?
C14 C26 1.49(2) . ?
C17 C12 1.30(2) . ?
C17 H01E 0.9500 . ?
C12 C13 1.43(2) . ?
C12 C11 1.55(2) . ?
C15 H01U 0.9500 . ?
C13 H020 0.9500 . ?
O2 C1 1.36(2) . ?
O4 C10 1.29(2) . ?
O3 C10 1.23(2) . ?
O3 H3A 0.8400 . ?
O1 C1 1.23(2) . ?
O1 H1A 0.8400 . ?
C7 C6 1.355(19) . ?
C7 C8 1.41(2) . ?
C7 H1 0.9500 . ?
C5 C4 1.370(19) . ?
C5 C4 1.370(19) 2_755 ?
C5 C6 1.53(3) . ?
C10 C8 1.453(12) . ?
C9 C8 1.364(18) . ?
C9 C8 1.365(18) 2_755 ?
C9 H010 0.9500 . ?
C4 C2 1.41(2) . ?
C4 H012 0.9500 . ?
C2 C3 1.407(19) . ?
C2 C1 1.42(2) . ?
C3 H01L 0.9500 . ?
C3' C4' 1.542(14) . ?
C3' H7A 0.9285 . ?
C3' H7B 0.9790 . ?
C3' H7C 0.8808 . ?
C4' H12A 0.9797 . ?
C4' H12B 0.9802 . ?
C4' H12C 0.9685 . ?
C1' C2' 1.531(15) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C1' H1'3 0.8318 . ?
C2' H2'1 0.8985 . ?
C2' H2'2 0.9888 . ?
C2' H2'3 0.9800 . ?
C5' C6' 1.543(15) . ?
C5' H5'1 0.9800 . ?
C5' H5'2 0.9800 . ?
C5' H5'3 0.9800 . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 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
C24 O9 H9A 109.5 . . ?
C25 O8 H8A 109.5 . . ?
C26 O12 H12D 109.5 . . ?
C11 O5 H5A 109.5 . . ?
C18 C16 C15 126.1(13) . . ?
C18 C16 C17 123.1(14) . . ?
C15 C16 C17 110.7(16) . . ?
O8 C25 O7 124.8(15) . . ?
O8 C25 C20 116.2(14) . . ?
O7 C25 C20 119.0(16) . . ?
C22 C23 C18 122.3(12) . . ?
C22 C23 H00Q 118.8 . . ?
C18 C23 H00Q 118.8 . . ?
C20 C21 C22 116.3(12) . . ?
C20 C21 H00A 121.9 . . ?
C22 C21 H00A 121.9 . . ?
C20 C19 C18 122.3(11) . . ?
C20 C19 H00T 118.8 . . ?
C18 C19 H00T 118.8 . . ?
C23 C22 C21 121.3(12) . . ?
C23 C22 C24 121.4(12) . . ?
C21 C22 C24 117.2(13) . . ?
C19 C20 C21 122.2(12) . . ?
C19 C20 C25 118.7(12) . . ?
C21 C20 C25 119.0(14) . . ?
C15 C14 C13 121.7(16) . . ?
C15 C14 C26 124.6(17) . . ?
C13 C14 C26 113.7(17) . . ?
O9 C24 O10 122.3(16) . . ?
O9 C24 C22 120.4(14) . . ?
O10 C24 C22 117.1(17) . . ?
C12 C17 C16 122.2(16) . . ?
C12 C17 H01E 118.9 . . ?
C16 C17 H01E 118.9 . . ?
C17 C12 C13 124.7(16) . . ?
C17 C12 C11 118.5(17) . . ?
C13 C12 C11 116.8(17) . . ?
O12 C26 O11 124.4(18) . . ?
O12 C26 C14 121.5(17) . . ?
O11 C26 C14 113.1(19) . . ?
C14 C15 C16 126.7(16) . . ?
C14 C15 H01U 116.6 . . ?
C16 C15 H01U 116.6 . . ?
O5 C11 O6 129(2) . . ?
O5 C11 C12 114.7(17) . . ?
O6 C11 C12 116(2) . . ?
C23 C18 C16 121.6(11) . . ?
C23 C18 C19 115.3(12) . . ?
C16 C18 C19 122.9(11) . . ?
C12 C13 C14 113.9(18) . . ?
C12 C13 H020 123.0 . . ?
C14 C13 H020 123.0 . . ?
C10 O3 H3A 109.5 . . ?
C1 O1 H1A 109.5 . . ?
C6 C7 C8 119.2(15) . . ?
C6 C7 H1 120.4 . . ?
C8 C7 H1 120.4 . . ?
C4 C5 C4 120(2) . 2_755 ?
C4 C5 C6 119.9(11) . . ?
C4 C5 C6 119.9(11) 2_755 . ?
O3 C10 O4 122.8(13) . . ?
O3 C10 C8 120.9(15) . . ?
O4 C10 C8 116.4(14) . . ?
C8 C9 C8 124(2) . 2_755 ?
C8 C9 H010 117.8 . . ?
C8 C9 H010 117.8 2_755 . ?
C5 C4 C2 120.5(15) . . ?
C5 C4 H012 119.8 . . ?
C2 C4 H012 119.8 . . ?
C3 C2 C4 120.7(16) . . ?
C3 C2 C1 120.5(17) . . ?
C4 C2 C1 118.8(15) . . ?
C9 C8 C7 117.1(14) . . ?
C9 C8 C10 123.9(17) . . ?
C7 C8 C10 119.0(14) . . ?
C2 C3 C2 117(2) 2_755 . ?
C2 C3 H01L 121.3 2_755 . ?
C2 C3 H01L 121.3 . . ?
O1 C1 O2 118.8(18) . . ?
O1 C1 C2 123.5(19) . . ?
O2 C1 C2 117.7(17) . . ?
C7 C6 C7 123(2) 2_755 . ?
C7 C6 C5 118.5(12) 2_755 . ?
C7 C6 C5 118.5(12) . . ?
C4' C3' H7A 107.6 . . ?
C4' C3' H7B 111.4 . . ?
H7A C3' H7B 115.6 . . ?
C4' C3' H7C 103.3 . . ?
H7A C3' H7C 115.2 . . ?
H7B C3' H7C 103.2 . . ?
C3' C4' H12A 107.4 . . ?
C3' C4' H12B 104.1 . . ?
H12A C4' H12B 109.5 . . ?
C3' C4' H12C 109.3 . . ?
H12A C4' H12C 113.8 . . ?
H12B C4' H12C 112.3 . . ?
C2' C1' H1'1 100.7 . . ?
C2' C1' H1'2 96.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C2' C1' H1'3 114.5 . . ?
H1'1 C1' H1'3 119.5 . . ?
H1'2 C1' H1'3 113.1 . . ?
C1' C2' H2'1 112.8 . . ?
C1' C2' H2'2 104.2 . . ?
H2'1 C2' H2'2 109.8 . . ?
C1' C2' H2'3 100.3 . . ?
H2'1 C2' H2'3 121.1 . . ?
H2'2 C2' H2'3 107.1 . . ?
C6' C5' H5'1 106.0 . . ?
C6' C5' H5'2 109.0 . . ?
H5'1 C5' H5'2 109.5 . . ?
C6' C5' H5'3 113.3 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
C5' C6' H6'1 106.3 . . ?
C5' C6' H6'2 108.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5' C6' H6'3 113.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?

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
C18 C23 C22 C21 7(3) . . . . ?
C18 C23 C22 C24 -176.6(15) . . . . ?
C20 C21 C22 C23 -4(2) . . . . ?
C20 C21 C22 C24 179.1(14) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C18 C19 C20 C25 -177.2(14) . . . . ?
C22 C21 C20 C19 1(2) . . . . ?
C22 C21 C20 C25 177.8(14) . . . . ?
O8 C25 C20 C19 -177.2(15) . . . . ?
O7 C25 C20 C19 3(2) . . . . ?
O8 C25 C20 C21 6(2) . . . . ?
O7 C25 C20 C21 -174.0(14) . . . . ?
C23 C22 C24 O9 -176.1(16) . . . . ?
C21 C22 C24 O9 1(3) . . . . ?
C23 C22 C24 O10 8(3) . . . . ?
C21 C22 C24 O10 -174.9(15) . . . . ?
C18 C16 C17 C12 179.6(16) . . . . ?
C15 C16 C17 C12 3(2) . . . . ?
C16 C17 C12 C13 -2(3) . . . . ?
C16 C17 C12 C11 178.8(13) . . . . ?
C15 C14 C26 O12 -179.8(19) . . . . ?
C13 C14 C26 O12 -2(3) . . . . ?
C15 C14 C26 O11 11(3) . . . . ?
C13 C14 C26 O11 -171.4(15) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C26 C14 C15 C16 179.2(16) . . . . ?
C18 C16 C15 C14 -179.2(17) . . . . ?
C17 C16 C15 C14 -3(2) . . . . ?
C17 C12 C11 O5 177.3(18) . . . . ?
C13 C12 C11 O5 -2(2) . . . . ?
C17 C12 C11 O6 6(3) . . . . ?
C13 C12 C11 O6 -173.0(16) . . . . ?
C22 C23 C18 C16 179.4(16) . . . . ?
C22 C23 C18 C19 -6(2) . . . . ?
C15 C16 C18 C23 28(3) . . . . ?
C17 C16 C18 C23 -147.9(13) . . . . ?
C15 C16 C18 C19 -146.3(13) . . . . ?
C17 C16 C18 C19 38(2) . . . . ?
C20 C19 C18 C23 3(2) . . . . ?
C20 C19 C18 C16 177.4(15) . . . . ?
C17 C12 C13 C14 1(2) . . . . ?
C11 C12 C13 C14 179.9(15) . . . . ?
C15 C14 C13 C12 -1(2) . . . . ?
C26 C14 C13 C12 -178.4(15) . . . . ?
C4 C5 C4 C2 1.5(11) 2_755 . . . ?
C6 C5 C4 C2 -178.5(11) . . . . ?
C5 C4 C2 C3 -3(2) . . . . ?
C5 C4 C2 C1 177.8(14) . . . . ?
C8 C9 C8 C7 -0.1(10) 2_755 . . . ?
C8 C9 C8 C10 179.9(18) 2_755 . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C6 C7 C8 C10 -179.8(12) . . . . ?
O3 C10 C8 C9 179.0(14) . . . . ?
O4 C10 C8 C9 -1(2) . . . . ?
O3 C10 C8 C7 -1(2) . . . . ?
O4 C10 C8 C7 178.9(14) . . . . ?
C4 C2 C3 C2 1.5(11) . . . 2_755 ?
C1 C2 C3 C2 -179.4(17) . . . 2_755 ?
C3 C2 C1 O1 174.5(15) . . . . ?
C4 C2 C1 O1 -6(3) . . . . ?
C3 C2 C1 O2 -5(2) . . . . ?
C4 C2 C1 O2 174.2(15) . . . . ?
C8 C7 C6 C7 -0.1(10) . . . 2_755 ?
C8 C7 C6 C5 179.9(10) . . . . ?
C4 C5 C6 C7 -33.7(10) . . . 2_755 ?
C4 C5 C6 C7 146.3(10) 2_755 . . 2_755 ?
C4 C5 C6 C7 146.3(10) . . . . ?
C4 C5 C6 C7 -33.7(10) 2_755 . . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.168




# start Validation Reply Form
_vrf_RINTA01_ZJU-HOF-20@C2H6     
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Limited data quality for this challenging small crystal loaded 
with guest molecules.
;
_vrf_PLAT082_ZJU-HOF-20@C2H6     
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: Limited data quality for this challenging small crystal loaded 
with guest molecules.
;
_vrf_PLAT084_ZJU-HOF-20@C2H6     
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Limited data quality for this challenging small crystal loaded 
with guest molecules.
;
_vrf_PLAT020_ZJU-HOF-20@C2H6     
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.269 Report
RESPONSE: Limited data quality for this challenging small crystal loaded 
with guest molecules.
;
_vrf_PLAT097_ZJU-HOF-20@C2H6     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.82 eA-3  
RESPONSE: This residual electron density cannot be assigned because it 
does not conform to a reasonable chemical structure model. The structural 
model we have currently obtained is already correct and reasonable.
;
_vrf_PLAT413_ZJU-HOF-20@C2H6     
;
PROBLEM: Short Inter XH3 .. XHn     H1       ..H7C      .       1.98 Ang.  
RESPONSE: Due to disorder of the guest molecules in the pore.
;
_vrf_PLAT417_ZJU-HOF-20@C2H6     
;
PROBLEM: Short Inter D-H..H-D       H1A      ..H3A      .       2.02 Ang.  
RESPONSE: Due to disorder of the guest molecules in the pore.
;
_vrf_PLAT340_ZJU-HOF-20@C2H6     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02293 Ang.  
RESPONSE: Limited resolution and relatively imprecise diffraction data from
 challenging small crystal loaded with guest molecules.
;
# end Validation Reply Form
