# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_190628d_sq
_database_code_depnum_ccdc_archive 'CCDC 2017583'
loop_
_audit_author_name
_audit_author_address
wang
;North University of China
China
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(H2 O), 0.33(C162 H102 N12 O36 Zn9)'
_chemical_formula_sum            'C54 H38 N4 O14 Zn3'
_chemical_formula_weight         1162.99
_chemical_absolute_configuration ?
_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           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   14.0232(19)
_cell_length_b                   14.0232(19)
_cell_length_c                   25.446(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4333.6(17)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.352
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         2.318
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4037
_reflns_number_total             7182
_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 V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 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    ?
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.029
_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)+(0.0828P)²+0.5416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(3)
 0.03(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
O6: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Riding coordinates:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C6(H6), C16(H16), C20(H20), C17(H17), C19(H19),
 C11(H11), C13(H13), C14(H14), C10(H10), C26(H26), C25(H25), C27(H27), C22(H22),
  C24(H24)
;
_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
O7 O -1.3790(11) -0.4852(11) -0.7536(5) 0.173(5) Uani 1 1 d . . . . .
H7A H -1.381418 -0.546741 -0.756324 0.208 Uiso 1 1 d R . . . .
H7B H -1.379138 -0.461501 -0.784384 0.208 Uiso 1 1 d R . . . .
O2 O -0.1665(6) -0.5490(7) -0.4536(4) 0.091(3) Uani 1 1 d . . . . .
O1 O -0.3085(9) -0.6961(8) -0.4266(3) 0.106(3) Uani 1 1 d . . . . .
C1 C -0.2596(11) -0.5944(10) -0.4371(4) 0.065(3) Uani 1 1 d . . . . .
C2 C -0.3178(8) -0.5311(8) -0.4258(3) 0.048(2) Uani 1 1 d . . . . .
C7 C -0.2697(6) -0.4214(7) -0.4404(4) 0.053(2) Uani 1 1 d . . . . .
H7 H -0.202477 -0.388204 -0.457885 0.064 Uiso 1 1 calc R . . . .
C3 C -0.4199(8) -0.5783(7) -0.4015(3) 0.051(2) Uani 1 1 d . . . . .
H3 H -0.454759 -0.652387 -0.392397 0.061 Uiso 1 1 calc R . . . .
C4 C -0.4702(8) -0.5197(7) -0.3907(3) 0.052(2) Uani 1 1 d . . . . .
H4 H -0.537501 -0.552940 -0.373262 0.062 Uiso 1 1 calc R . . . .
C5 C -0.4206(7) -0.4082(7) -0.4057(3) 0.0445(19) Uani 1 1 d . . . . .
N1 N -0.4777(5) -0.3500(5) -0.3950(3) 0.0505(16) Uani 1 1 d . . . . .
C6 C -0.3202(7) -0.3609(7) -0.4293(4) 0.052(2) Uani 1 1 d . . . . .
H6 H -0.285049 -0.286611 -0.438179 0.062 Uiso 1 1 calc R . . . .
C15 C -0.5910(6) -0.4027(6) -0.4051(3) 0.0400(18) Uani 1 1 d . . . . .
C12 C -0.4173(7) -0.2348(6) -0.3849(3) 0.0428(19) Uani 1 1 d . . . . .
C16 C -0.6348(7) -0.4566(8) -0.4517(3) 0.050(2) Uani 1 1 d . . . . .
H16 H -0.588615 -0.457816 -0.477591 0.060 Uiso 1 1 calc R . . . .
C20 C -0.6637(6) -0.4056(8) -0.3661(3) 0.046(2) Uani 1 1 d . . . . .
H20 H -0.636371 -0.370770 -0.333962 0.056 Uiso 1 1 calc R . . . .
C17 C -0.7472(8) -0.5092(9) -0.4601(4) 0.067(3) Uani 1 1 d . . . . .
H17 H -0.775407 -0.542308 -0.492445 0.081 Uiso 1 1 calc R . . . .
C18 C -0.8180(7) -0.5134(7) -0.4217(4) 0.059(2) Uani 1 1 d . . . . .
C19 C -0.7749(6) -0.4599(7) -0.3756(4) 0.051(2) Uani 1 1 d . . . . .
H19 H -0.822126 -0.460210 -0.349835 0.061 Uiso 1 1 calc R . . . .
C21 C -0.9389(9) -0.5773(9) -0.4316(6) 0.087(4) Uani 1 1 d . . . . .
O5 O -1.0035(5) -0.6135(5) -0.3909(4) 0.091(3) Uani 1 1 d . . . . .
O6 O -0.9798(6) -0.5985(9) -0.4756(4) 0.125(4) Uani 1 1 d . U . . .
Zn2 Zn -1.15132(7) -0.68989(7) -0.44996(4) 0.0428(3) Uani 1 1 d . . . . .
C11 C -0.4456(7) -0.1645(7) -0.4093(4) 0.052(2) Uani 1 1 d . . . . .
H11 H -0.508898 -0.192641 -0.429808 0.062 Uiso 1 1 calc R . . . .
C13 C -0.3277(8) -0.1921(8) -0.3505(4) 0.067(3) Uani 1 1 d . . . . .
H13 H -0.313124 -0.239247 -0.330786 0.080 Uiso 1 1 calc R . . . .
C14 C -0.2606(7) -0.0790(7) -0.3459(4) 0.057(2) Uani 1 1 d . . . . .
H14 H -0.199685 -0.050747 -0.323809 0.068 Uiso 1 1 calc R . . . .
C9 C -0.2826(6) -0.0080(6) -0.3735(3) 0.0428(19) Uani 1 1 d . . . . .
C10 C -0.3776(7) -0.0494(7) -0.4030(4) 0.057(2) Uani 1 1 d . . . . .
H10 H -0.396962 -0.001685 -0.418806 0.069 Uiso 1 1 calc R . . . .
C8 C -0.2052(6) 0.1114(7) -0.3738(3) 0.045(2) Uani 1 1 d . . . . .
O3 O -0.1299(5) 0.1509(5) -0.3393(2) 0.0616(17) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.29207(12) -0.333333 0.1231(12) Uani 1 2 d S T P . .
O4 O -0.2142(6) 0.1700(5) -0.4085(3) 0.0683(19) Uani 1 1 d . . . . .
N2 N -1.2020(5) -0.7640(5) -0.5221(3) 0.0471(17) Uani 1 1 d . . . . .
C26 C -1.2882(8) -0.8669(8) -0.5234(3) 0.068(3) Uani 1 1 d . . . . .
H26 H -1.324251 -0.897414 -0.491924 0.081 Uiso 1 1 calc R . . . .
C25 C -1.1593(7) -0.7193(7) -0.5679(3) 0.056(2) Uani 1 1 d . . . . .
H25 H -1.103374 -0.646066 -0.568075 0.068 Uiso 1 1 calc R . . . .
C27 C -1.3265(8) -0.9294(7) -0.5672(3) 0.054(2) Uani 1 1 d . . . . .
H27 H -1.384776 -1.001358 -0.565222 0.065 Uiso 1 1 calc R . . . .
C23 C -1.2765(7) -0.8837(7) -0.6161(3) 0.044(2) Uani 1 1 d . . . . .
C22 C -1.3098(7) -0.9459(7) -0.6649(3) 0.049(2) Uani 1 1 d . . . . .
H22 H -1.291450 -0.906099 -0.696064 0.059 Uiso 1 1 calc R . . . .
C24 C -1.1915(8) -0.7735(7) -0.6160(3) 0.056(2) Uani 1 1 d . . . . .
H24 H -1.157641 -0.737754 -0.647053 0.067 Uiso 1 1 calc R . . . .


_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
O2 C1 1.206(13) . ?
O2 Zn2 2.092(8) 1_655 ?
O1 C1 1.264(14) . ?
O1 Zn2 2.242(9) 1_655 ?
C1 C2 1.504(13) . ?
C1 Zn2 2.498(10) 1_655 ?
C2 C7 1.386(12) . ?
C2 C3 1.386(13) . ?
C7 C6 1.379(12) . ?
C3 C4 1.352(12) . ?
C4 C5 1.409(11) . ?
C5 N1 1.426(10) . ?
C5 C6 1.361(12) . ?
N1 C15 1.401(10) . ?
N1 C12 1.423(10) . ?
C15 C16 1.374(11) . ?
C15 C20 1.410(11) . ?
C12 C11 1.380(11) . ?
C12 C13 1.398(11) . ?
C16 C17 1.383(12) . ?
C20 C19 1.373(11) . ?
C17 C18 1.374(12) . ?
C18 C19 1.360(12) . ?
C18 C21 1.490(13) . ?
C21 O5 1.301(15) . ?
C21 O6 1.226(15) . ?
O5 Zn2 2.341(8) . ?
O5 Zn1 1.993(9) 1_445 ?
O6 Zn2 2.184(9) . ?
Zn2 O4 2.003(6) 1_445 ?
Zn2 N2 2.055(7) . ?
C11 C10 1.414(12) . ?
C13 C14 1.386(12) . ?
C14 C9 1.373(12) . ?
C9 C10 1.380(11) . ?
C9 C8 1.471(11) . ?
C8 O3 1.267(9) . ?
C8 O4 1.257(10) . ?
O3 Zn1 1.911(6) . ?
N2 C26 1.341(11) . ?
N2 C25 1.316(10) . ?
C26 C27 1.352(11) . ?
C25 C24 1.391(11) . ?
C27 C23 1.415(11) . ?
C23 C22 1.452(11) . ?
C23 C24 1.402(12) . ?
C22 C22 1.317(16) 4_433 ?

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
C1 O2 Zn2 94.6(7) . 1_655 ?
C1 O1 Zn2 86.1(7) . 1_655 ?
O2 C1 O1 120.1(10) . . ?
O2 C1 C2 121.2(11) . . ?
O2 C1 Zn2 56.6(5) . 1_655 ?
O1 C1 C2 118.5(11) . . ?
O1 C1 Zn2 63.6(6) . 1_655 ?
C2 C1 Zn2 175.1(7) . 1_655 ?
C7 C2 C1 119.8(9) . . ?
C3 C2 C1 122.6(9) . . ?
C3 C2 C7 117.6(7) . . ?
C6 C7 C2 120.9(8) . . ?
C4 C3 C2 121.9(8) . . ?
C3 C4 C5 120.1(9) . . ?
C4 C5 N1 118.5(8) . . ?
C6 C5 C4 118.5(8) . . ?
C6 C5 N1 123.1(8) . . ?
C15 N1 C5 118.4(6) . . ?
C15 N1 C12 120.4(6) . . ?
C12 N1 C5 120.0(6) . . ?
C5 C6 C7 121.0(8) . . ?
N1 C15 C20 119.9(7) . . ?
C16 C15 N1 121.7(7) . . ?
C16 C15 C20 118.3(7) . . ?
C11 C12 N1 120.6(7) . . ?
C11 C12 C13 119.6(8) . . ?
C13 C12 N1 119.7(7) . . ?
C15 C16 C17 120.3(8) . . ?
C19 C20 C15 119.7(7) . . ?
C18 C17 C16 121.3(8) . . ?
C17 C18 C21 119.1(9) . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 C21 122.4(9) . . ?
C18 C19 C20 121.8(8) . . ?
O5 C21 C18 117.5(12) . . ?
O6 C21 C18 123.7(12) . . ?
O6 C21 O5 118.8(10) . . ?
C21 O5 Zn2 87.3(7) . . ?
C21 O5 Zn1 126.9(7) . 1_445 ?
Zn1 O5 Zn2 118.6(3) 1_445 . ?
C21 O6 Zn2 96.5(8) . . ?
O2 Zn2 O1 59.1(3) 1_455 1_455 ?
O2 Zn2 C1 28.8(3) 1_455 1_455 ?
O2 Zn2 O5 94.6(3) 1_455 . ?
O2 Zn2 O6 92.0(4) 1_455 . ?
O1 Zn2 C1 30.3(3) 1_455 1_455 ?
O1 Zn2 O5 118.4(3) 1_455 . ?
O5 Zn2 C1 107.9(3) . 1_455 ?
O6 Zn2 O1 151.0(4) . 1_455 ?
O6 Zn2 C1 120.7(4) . 1_455 ?
O6 Zn2 O5 57.3(3) . . ?
O4 Zn2 O2 138.3(4) 1_445 1_455 ?
O4 Zn2 O1 83.1(3) 1_445 1_455 ?
O4 Zn2 C1 111.7(4) 1_445 1_455 ?
O4 Zn2 O5 88.1(3) 1_445 . ?
O4 Zn2 O6 123.3(4) 1_445 . ?
O4 Zn2 N2 95.9(3) 1_445 . ?
N2 Zn2 O2 105.4(3) . 1_455 ?
N2 Zn2 O1 97.6(3) . 1_455 ?
N2 Zn2 C1 103.8(3) . 1_455 ?
N2 Zn2 O5 144.0(3) . . ?
N2 Zn2 O6 91.7(3) . . ?
C12 C11 C10 119.6(8) . . ?
C14 C13 C12 119.5(8) . . ?
C9 C14 C13 121.1(8) . . ?
C14 C9 C10 119.5(7) . . ?
C14 C9 C8 121.5(7) . . ?
C10 C9 C8 119.0(7) . . ?
C9 C10 C11 120.0(8) . . ?
O3 C8 C9 118.3(8) . . ?
O4 C8 C9 119.3(7) . . ?
O4 C8 O3 122.4(8) . . ?
C8 O3 Zn1 131.5(6) . . ?
O5 Zn1 O5 94.7(5) 5_454 1_665 ?
O3 Zn1 O5 107.6(3) . 1_665 ?
O3 Zn1 O5 117.1(3) . 5_454 ?
O3 Zn1 O5 117.1(3) 5_554 1_665 ?
O3 Zn1 O5 107.6(3) 5_554 5_454 ?
O3 Zn1 O3 112.1(4) 5_554 . ?
C8 O4 Zn2 150.8(6) . 1_665 ?
C26 N2 Zn2 117.6(6) . . ?
C25 N2 Zn2 126.1(5) . . ?
C25 N2 C26 116.2(7) . . ?
N2 C26 C27 124.7(8) . . ?
N2 C25 C24 124.9(8) . . ?
C26 C27 C23 119.0(8) . . ?
C27 C23 C22 122.7(8) . . ?
C24 C23 C27 116.9(7) . . ?
C24 C23 C22 120.4(7) . . ?
C22 C22 C23 125.4(10) 4_433 . ?
C25 C24 C23 118.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(3)
2 0.03(3)

