# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_FJI-11
_database_code_depnum_ccdc_archive 'CCDC 1909611'
loop_
_audit_author_name
_audit_author_address
qpli
;zhaotong university
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-01
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 O10 Zn2, 5[C4H9NO]'
_chemical_formula_sum            'C46 H55 N10 O15 Zn2'
_chemical_formula_weight         1118.7585
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.7428(8)
_cell_length_b                   18.7428(8)
_cell_length_c                   24.915(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7579.8(9)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    6808
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.1732
_shelx_estimated_absorpt_T_max   1.0000
_shelx_estimated_absorpt_T_min   0.9031
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3429
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18213
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2033
_reflns_number_total             2098
_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+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.062
_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)+(0.0369P)²+20.4519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
3.a Riding coordinates:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
;
_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
Zn1 Zn 0.47396(2) 0.94792(2) 0.04865(2) 0.02918(12) Uani 1 2 d S T P . .
C1 C 0.27536(13) 0.85202(12) -0.06803(9) 0.0400(5) Uani 1 1 d . . . . .
C2 C 0.25397(14) 0.87295(13) -0.11621(9) 0.0440(5) Uani 1 1 d . . . . .
H2 H 0.291302 0.923909 -0.132708 0.053 Uiso 1 1 calc R U . . .
C3 C 0.17896(11) 0.82104(11) -0.14109(13) 0.0421(7) Uani 1 2 d S T P . .
C4 C 0.22196(11) 0.77804(11) -0.04370(14) 0.0453(7) Uani 1 2 d S T P . .
H4 H 0.236083 0.763915 -0.010307 0.054 Uiso 1 2 calc R U P . .
C5 C 0.35771(13) 0.90765(13) -0.04335(9) 0.0409(5) Uani 1 1 d . . . . .
O1 O 0.40884(10) 0.96947(11) -0.07009(7) 0.0561(5) Uani 1 1 d . . . . .
O2 O 0.37050(11) 0.89012(11) 0.00298(7) 0.0582(5) Uani 1 1 d . . . . .
O3 O 0.43804(11) 0.8761(2) 0.11215(12) 0.0893(11) Uani 1 2 d S T P . .
H3A H 0.390484 0.825950 0.106312 0.134 Uiso 0.5 1 d R U P . .
H3B H 0.422054 0.896000 0.140902 0.134 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9555(6) 19_675 ?
Zn1 O1 2.0265(16) 19_675 ?
Zn1 O1 2.0266(16) 4_675 ?
Zn1 O2 2.0317(16) . ?
Zn1 O2 2.0317(16) 22 ?
Zn1 O3 1.965(3) . ?
C1 C2 1.383(3) . ?
C1 C4 1.380(3) . ?
C1 C5 1.496(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C3 C3 1.504(6) 31_564 ?
C4 H4 0.9500 . ?
C5 O1 1.263(3) . ?
C5 O2 1.256(3) . ?
O3 H3A 0.9280 . ?
O3 H3B 0.9241 . ?

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 Zn1 80.66(5) 4_675 19_675 ?
O1 Zn1 Zn1 80.66(5) 19_675 19_675 ?
O1 Zn1 O1 89.16(11) 19_675 4_675 ?
O1 Zn1 O2 88.30(8) 4_675 . ?
O1 Zn1 O2 88.30(8) 19_675 22 ?
O1 Zn1 O2 159.39(8) 4_675 22 ?
O1 Zn1 O2 159.39(8) 19_675 . ?
O2 Zn1 Zn1 78.74(5) . 19_675 ?
O2 Zn1 Zn1 78.75(5) 22 19_675 ?
O2 Zn1 O2 86.93(12) 22 . ?
O3 Zn1 Zn1 178.50(11) . 19_675 ?
O3 Zn1 O1 100.39(9) . 4_675 ?
O3 Zn1 O1 100.39(9) . 19_675 ?
O3 Zn1 O2 100.19(9) . 22 ?
O3 Zn1 O2 100.19(9) . . ?
C2 C1 C5 120.22(19) . . ?
C4 C1 C2 119.9(2) . . ?
C4 C1 C5 119.8(2) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C2 117.3(3) 24_665 . ?
C2 C3 C3 121.34(14) . 31_564 ?
C2 C3 C3 121.34(14) 24_665 31_564 ?
C1 C4 C1 119.8(3) . 24_665 ?
C1 C4 H4 120.1 24_665 . ?
C1 C4 H4 120.1 . . ?
O1 C5 C1 117.90(19) . . ?
O2 C5 C1 117.4(2) . . ?
O2 C5 O1 124.6(2) . . ?
C5 O1 Zn1 126.69(15) . 19_675 ?
C5 O2 Zn1 129.16(16) . . ?
Zn1 O3 H3A 113.2 . . ?
Zn1 O3 H3B 114.6 . . ?
H3A O3 H3B 100.9 . . ?

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
C1 C2 C3 C2 -1.6(5) . . . 24_665 ?
C1 C2 C3 C3 177.3(4) . . . 31_564 ?
C1 C5 O1 Zn1 -176.98(16) . . . 19_675 ?
C1 C5 O2 Zn1 178.22(16) . . . . ?
C2 C1 C4 C1 1.1(5) . . . 24_665 ?
C2 C1 C5 O1 -6.3(3) . . . . ?
C2 C1 C5 O2 172.6(2) . . . . ?
C4 C1 C2 C3 0.3(4) . . . . ?
C4 C1 C5 O1 171.1(3) . . . . ?
C4 C1 C5 O2 -10.0(4) . . . . ?
C5 C1 C2 C3 177.7(3) . . . . ?
C5 C1 C4 C1 -176.3(2) . . . 24_665 ?
O1 C5 O2 Zn1 -3.0(4) . . . . ?
O2 C5 O1 Zn1 4.2(4) . . . 19_675 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1226 electrons were
found in a volume of 4546Å^3 in 1 void per unit cell.
This is consistent with the presence of 5[C2H8N] per Formula Unit 
which account for 1215 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.215 -0.218 -0.036 4546.1 1226.0 '45 DMA'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'



# start Validation Reply Form

_vrf_PLAT420_FJI-11              
;
PROBLEM: D-H Without Acceptor       O3       --H3A      .     Please Check 
                  D-H Without Acceptor       O3       --H3B      .     Please Check 

RESPONSE: Due to the absence of suitable hydrogen bond interaction in 
the hydroxyl group (O3H3A and O3H3B) of bptc4- ligand due to the 
diffraction contribution has been filtered out of the structure and there is 
no guest DMA  molecules in FJI-11
;


# end Validation Reply Form



