# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_100k_sq
_database_code_depnum_ccdc_archive 'CCDC 1827798'
loop_
_audit_author_name
_audit_author_address
'Zhanning Liu' 'university of science and technology beijing'
_audit_update_record             
;
2018-03-06 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H48 O56 Si2 Zn16)'
_chemical_formula_sum            'C48 H24 O28 Si Zn8'
_chemical_formula_weight         1599.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.68397(19)
_cell_length_b                   13.68397(19)
_cell_length_c                   15.0654(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2821.01(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    99.7(6)
_cell_measurement_theta_max      66.9790
_cell_measurement_theta_min      3.1910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.689
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_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  0.0148
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4771
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.212
_diffrn_reflns_theta_max         67.212
_diffrn_reflns_theta_min         4.365
_diffrn_ambient_temperature      99.7(6)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2374
_reflns_number_total             2488
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.173
_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)+(0.0278P)²+3.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C7(H7), C8(H8), C10(H10), C2AA(H2AA), C1AA(H1AA)
;
_atom_sites_solution_hydrogens   geom
_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 0.11663(3) 0.38500(2) 0.12480(2) 0.00897(11) Uani 1 1 d . . . . .
Zn2 Zn 0.04084(2) 0.18217(2) 0.17481(2) 0.00772(11) Uani 1 1 d . . . . .
Si3 Si 0.250000 0.250000 0.250000 0.0060(3) Uani 1 4 d S T P . .
O1 O 0.06047(14) 0.04177(14) 0.17866(12) 0.0140(4) Uani 1 1 d . . . . .
O2 O -0.00385(14) 0.43380(14) 0.17864(12) 0.0147(4) Uani 1 1 d . . . . .
O3 O 0.07592(15) 0.34326(14) 0.00852(12) 0.0159(4) Uani 1 1 d . . . . .
O4 O 0.15284(13) 0.26815(13) 0.19039(11) 0.0090(4) Uani 1 1 d . . . . .
O5 O 0.00653(14) 0.20238(14) 0.05046(12) 0.0141(4) Uani 1 1 d . . . . .
O6 O -0.07092(14) 0.21192(14) 0.25168(13) 0.0148(4) Uani 1 1 d . . . . .
O0AA O 0.20351(15) 0.49430(14) 0.11728(13) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.05482(18) -0.02075(19) 0.23962(17) 0.0098(5) Uani 1 1 d . . . . .
C3 C 0.03045(19) -0.12307(19) 0.21392(17) 0.0101(5) Uani 1 1 d . . . . .
C5 C 0.01518(19) -0.1459(2) 0.12533(17) 0.0107(5) Uani 1 1 d . . . . .
H5 H 0.023064 -0.098369 0.081816 0.013 Uiso 1 1 calc R . . . .
C1 C 0.0211(2) -0.1950(2) 0.27851(18) 0.0156(6) Uani 1 1 d . . . . .
H1 H 0.032278 -0.179714 0.337792 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2342(2) 0.6635(2) 0.11726(18) 0.0129(6) Uani 1 1 d . . . . .
C0AA C 0.21519(19) 0.5693(2) 0.16497(18) 0.0120(5) Uani 1 1 d . . . . .
C6 C -0.01187(19) -0.2400(2) 0.10205(18) 0.0115(5) Uani 1 1 d . . . . .
C7 C -0.0048(2) -0.2892(2) 0.25500(19) 0.0195(6) Uani 1 1 d . . . . .
H7 H -0.010303 -0.337346 0.298327 0.023 Uiso 1 1 calc R . . . .
C8 C -0.0226(2) -0.3119(2) 0.16674(19) 0.0161(6) Uani 1 1 d . . . . .
H8 H -0.041623 -0.374744 0.150852 0.019 Uiso 1 1 calc R . . . .
C10 C 0.2347(2) 0.6640(2) 0.0249(2) 0.0224(7) Uani 1 1 d . . . . .
H10 H 0.224617 0.606239 -0.006257 0.027 Uiso 1 1 calc R . . . .
C2AA C 0.250000 0.750000 0.1637(2) 0.0109(7) Uani 1 2 d S T P . .
H2AA H 0.249999 0.749999 0.225410 0.013 Uiso 1 2 calc RS T P . .
C1AA C 0.250000 0.750000 -0.0203(3) 0.0307(11) Uani 1 2 d S T P . .
H1AA H 0.250002 0.750000 -0.082058 0.037 Uiso 1 2 calc RS T P . .
C3AA C 0.03285(19) 0.26390(19) -0.00671(17) 0.0110(5) 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
Zn1 Zn2 3.0573(5) . ?
Zn1 O2 1.9550(19) . ?
Zn1 O3 1.9249(19) . ?
Zn1 O4 1.9440(18) . ?
Zn1 O0AA 1.9139(19) . ?
Zn2 O1 1.9408(19) . ?
Zn2 O4 1.9462(17) . ?
Zn2 O5 1.9512(18) . ?
Zn2 O6 1.9611(19) . ?
Si3 O4 1.6235(17) 6_566 ?
Si3 O4 1.6235(17) 3 ?
Si3 O4 1.6235(17) . ?
Si3 O4 1.6235(17) 8_656 ?
O1 C2 1.258(3) . ?
O2 C2 1.263(3) 6_566 ?
O3 C3AA 1.257(3) . ?
O5 C3AA 1.257(3) . ?
O6 C0AA 1.257(3) 8_656 ?
O0AA C0AA 1.263(3) . ?
C2 C3 1.490(4) . ?
C3 C5 1.387(4) . ?
C3 C1 1.390(4) . ?
C5 C6 1.385(4) . ?
C1 C7 1.384(4) . ?
C4 C0AA 1.499(4) . ?
C4 C10 1.391(4) . ?
C4 C2AA 1.392(3) . ?
C6 C8 1.392(4) . ?
C6 C3AA 1.501(4) 5 ?
C7 C8 1.387(4) . ?
C10 C1AA 1.376(4) . ?

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 Zn1 Zn2 85.51(6) . . ?
O3 Zn1 Zn2 81.76(6) . . ?
O3 Zn1 O2 103.58(8) . . ?
O3 Zn1 O4 106.99(8) . . ?
O4 Zn1 Zn2 38.22(5) . . ?
O4 Zn1 O2 106.55(8) . . ?
O0AA Zn1 Zn2 159.18(6) . . ?
O0AA Zn1 O2 106.35(8) . . ?
O0AA Zn1 O3 110.97(8) . . ?
O0AA Zn1 O4 120.97(8) . . ?
O1 Zn2 Zn1 149.22(6) . . ?
O1 Zn2 O4 119.07(8) . . ?
O1 Zn2 O5 101.67(8) . . ?
O1 Zn2 O6 107.20(8) . . ?
O4 Zn2 Zn1 38.17(5) . . ?
O4 Zn2 O5 102.69(8) . . ?
O4 Zn2 O6 114.67(8) . . ?
O5 Zn2 Zn1 73.52(6) . . ?
O5 Zn2 O6 110.48(8) . . ?
O6 Zn2 Zn1 102.81(6) . . ?
O4 Si3 O4 107.81(6) 6_566 3 ?
O4 Si3 O4 112.84(12) 6_566 8_656 ?
O4 Si3 O4 107.81(6) . 8_656 ?
O4 Si3 O4 107.81(6) 8_656 3 ?
O4 Si3 O4 107.81(6) . 6_566 ?
O4 Si3 O4 112.84(12) . 3 ?
C2 O1 Zn2 133.38(17) . . ?
C2 O2 Zn1 126.97(18) 6_566 . ?
C3AA O3 Zn1 123.94(18) . . ?
Zn1 O4 Zn2 103.61(8) . . ?
Si3 O4 Zn1 128.00(10) . . ?
Si3 O4 Zn2 128.25(10) . . ?
C3AA O5 Zn2 133.15(18) . . ?
C0AA O6 Zn2 125.70(19) 8_656 . ?
C0AA O0AA Zn1 132.84(18) . . ?
O1 C2 O2 125.5(3) . 8_656 ?
O1 C2 C3 117.6(2) . . ?
O2 C2 C3 116.9(2) 8_656 . ?
C5 C3 C2 119.7(2) . . ?
C5 C3 C1 120.0(2) . . ?
C1 C3 C2 120.3(2) . . ?
C6 C5 C3 119.6(2) . . ?
C7 C1 C3 120.3(3) . . ?
C10 C4 C0AA 119.0(2) . . ?
C10 C4 C2AA 119.8(3) . . ?
C2AA C4 C0AA 121.2(3) . . ?
O6 C0AA O0AA 125.3(3) 6_566 . ?
O6 C0AA C4 118.0(2) 6_566 . ?
O0AA C0AA C4 116.6(2) . . ?
C5 C6 C8 120.5(3) . . ?
C5 C6 C3AA 119.7(2) . 5 ?
C8 C6 C3AA 119.7(2) . 5 ?
C1 C7 C8 119.9(3) . . ?
C7 C8 C6 119.7(3) . . ?
C1AA C10 C4 120.0(3) . . ?
C4 C2AA C4 119.7(3) 3_565 . ?
C10 C1AA C10 120.6(4) 3_565 . ?
O3 C3AA O5 126.0(2) . . ?
O3 C3AA C6 116.9(2) . 5 ?
O5 C3AA C6 117.1(2) . 5 ?

_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_300k_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1827802'
loop_
_audit_author_name
_audit_author_address
'Zhanning Liu' 'university of science and technology beijing'
_audit_update_record             
;
2018-03-06 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H48 O56 Si2 Zn16)'
_chemical_formula_sum            'C48 H24 O28 Si Zn8'
_chemical_formula_weight         1599.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.69968(18)
_cell_length_b                   13.69968(18)
_cell_length_c                   15.0187(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2818.73(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      67.2730
_cell_measurement_theta_min      3.2050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.692
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_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  0.0166
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4698
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.189
_diffrn_reflns_theta_max         67.189
_diffrn_reflns_theta_min         4.368
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2378
_reflns_number_total             2491
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+3.9070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C1AA(H1AA), C0AA(H0AA), C3AA(H3AA), C4AA(H4AA), C5AA(H5AA)
;
_atom_sites_solution_hydrogens   geom
_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 0.61768(3) 0.61518(3) 0.12347(3) 0.01911(13) Uani 1 1 d . . . . .
Zn2 Zn 0.54110(3) 0.81706(3) 0.17512(3) 0.01796(13) Uani 1 1 d . . . . .
Si3 Si 0.750000 0.750000 0.250000 0.0141(3) Uani 1 4 d S T P . .
O3 O 0.65307(15) 0.73175(15) 0.19012(14) 0.0189(4) Uani 1 1 d . . . . .
O1 O 0.49744(18) 0.56722(19) 0.17785(15) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.5590(2) 0.95740(16) 0.17917(16) 0.0310(6) Uani 1 1 d . . . . .
O0AA O 0.5764(2) 0.65763(18) 0.00722(16) 0.0358(6) Uani 1 1 d . . . . .
O4 O 0.42902(17) 0.78738(19) 0.25167(16) 0.0321(6) Uani 1 1 d . . . . .
O5 O 0.50790(19) 0.79770(18) 0.04985(15) 0.0327(6) Uani 1 1 d . . . . .
O6 O 0.7024(2) 0.50462(18) 0.11695(18) 0.0359(6) Uani 1 1 d . . . . .
C5 C 0.5334(2) 0.7372(2) -0.0079(2) 0.0246(7) Uani 1 1 d . . . . .
C7 C 0.5130(2) 0.7614(2) -0.1029(2) 0.0240(7) Uani 1 1 d . . . . .
C11 C 0.5230(3) 0.6902(3) -0.1683(2) 0.0369(9) Uani 1 1 d . . . . .
H11 H 0.542144 0.627302 -0.152790 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4860(2) 0.8554(2) -0.1261(2) 0.0226(6) Uani 1 1 d . . . . .
H4 H 0.478339 0.902943 -0.082438 0.027 Uiso 1 1 calc R . . . .
C1AA C 0.4792(3) 0.8070(3) -0.2795(2) 0.0330(8) Uani 1 1 d . . . . .
H1AA H 0.468023 0.822650 -0.338927 0.040 Uiso 1 1 calc R . . . .
C0AA C 0.5045(4) 0.7130(3) -0.2564(2) 0.0433(10) Uani 1 1 d . . . . .
H0AA H 0.509129 0.664965 -0.299985 0.052 Uiso 1 1 calc R . . . .
C2 C 0.4704(2) 0.8781(2) -0.2148(2) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.5545(2) 1.0194(2) 0.2407(2) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.4300(2) 0.7853(2) 0.3351(2) 0.0262(7) Uani 1 1 d . . . . .
C2AA C 0.3364(2) 0.7657(3) 0.3830(2) 0.0258(7) Uani 1 1 d . . . . .
C3AA C 0.250000 0.750000 0.3365(3) 0.0226(9) Uani 1 2 d S T P . .
H3AA H 0.250001 0.749998 0.274579 0.027 Uiso 1 2 calc RS T P . .
C4AA C 0.3354(3) 0.7656(4) 0.4752(3) 0.0464(11) Uani 1 1 d . . . . .
H4AA H 0.393086 0.776225 0.506383 0.056 Uiso 1 1 calc R . . . .
C5AA C 0.250000 0.750000 0.5210(4) 0.063(2) Uani 1 2 d S T P . .
H5AA H 0.250001 0.749998 0.582877 0.075 Uiso 1 2 calc RS T 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 Zn2 3.0580(5) . ?
Zn1 O3 1.946(2) . ?
Zn1 O1 1.952(2) . ?
Zn1 O0AA 1.925(2) . ?
Zn1 O6 1.910(2) . ?
Zn2 O3 1.942(2) . ?
Zn2 O2 1.939(2) . ?
Zn2 O4 1.961(2) . ?
Zn2 O5 1.954(2) . ?
Si3 O3 1.623(2) . ?
Si3 O3 1.623(2) 8_756 ?
Si3 O3 1.623(2) 6_576 ?
Si3 O3 1.623(2) 3_665 ?
O1 C1 1.257(4) 8_756 ?
O2 C1 1.256(4) . ?
O0AA C5 1.259(4) . ?
O4 C3 1.254(4) . ?
O5 C5 1.249(4) . ?
O6 C3 1.261(4) 8_756 ?
C5 C7 1.491(4) . ?
C7 C11 1.391(5) . ?
C7 C4 1.385(5) . ?
C11 C0AA 1.383(5) . ?
C4 C2 1.385(4) . ?
C1AA C0AA 1.379(5) . ?
C1AA C2 1.381(5) . ?
C2 C1 1.496(4) 5_675 ?
C3 C2AA 1.495(5) . ?
C2AA C3AA 1.391(4) . ?
C2AA C4AA 1.384(5) . ?
C4AA C5AA 1.374(5) . ?

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
O3 Zn1 Zn2 38.08(6) . . ?
O3 Zn1 O1 105.74(10) . . ?
O1 Zn1 Zn2 84.77(8) . . ?
O0AA Zn1 Zn2 81.72(7) . . ?
O0AA Zn1 O3 106.96(10) . . ?
O0AA Zn1 O1 103.48(12) . . ?
O6 Zn1 Zn2 159.79(9) . . ?
O6 Zn1 O3 121.72(11) . . ?
O6 Zn1 O1 105.49(11) . . ?
O6 Zn1 O0AA 111.80(11) . . ?
O3 Zn2 Zn1 38.19(6) . . ?
O3 Zn2 O4 115.20(10) . . ?
O3 Zn2 O5 102.35(9) . . ?
O2 Zn2 Zn1 149.45(8) . . ?
O2 Zn2 O3 119.55(10) . . ?
O2 Zn2 O4 106.64(11) . . ?
O2 Zn2 O5 101.20(10) . . ?
O4 Zn2 Zn1 103.29(8) . . ?
O5 Zn2 Zn1 73.31(7) . . ?
O5 Zn2 O4 110.74(11) . . ?
O3 Si3 O3 107.88(7) 3_665 8_756 ?
O3 Si3 O3 107.88(7) . 8_756 ?
O3 Si3 O3 112.71(15) . 3_665 ?
O3 Si3 O3 112.71(15) 6_576 8_756 ?
O3 Si3 O3 107.88(7) 6_576 3_665 ?
O3 Si3 O3 107.88(7) . 6_576 ?
Zn2 O3 Zn1 103.73(9) . . ?
Si3 O3 Zn1 127.97(12) . . ?
Si3 O3 Zn2 128.17(12) . . ?
C1 O1 Zn1 127.5(2) 8_756 . ?
C1 O2 Zn2 133.4(2) . . ?
C5 O0AA Zn1 124.2(2) . . ?
C3 O4 Zn2 125.6(2) . . ?
C5 O5 Zn2 133.9(2) . . ?
C3 O6 Zn1 134.0(2) 8_756 . ?
O0AA C5 C7 116.9(3) . . ?
O5 C5 O0AA 125.5(3) . . ?
O5 C5 C7 117.6(3) . . ?
C11 C7 C5 120.1(3) . . ?
C4 C7 C5 119.9(3) . . ?
C4 C7 C11 120.0(3) . . ?
C0AA C11 C7 120.0(3) . . ?
C7 C4 C2 119.5(3) . . ?
C0AA C1AA C2 120.3(3) . . ?
C1AA C0AA C11 119.9(3) . . ?
C4 C2 C1 119.7(3) . 5_675 ?
C1AA C2 C4 120.3(3) . . ?
C1AA C2 C1 120.0(3) . 5_675 ?
O1 C1 C2 117.1(3) 6_576 5_675 ?
O2 C1 O1 125.8(3) . 6_576 ?
O2 C1 C2 117.0(3) . 5_675 ?
O4 C3 O6 125.2(3) . 6_576 ?
O4 C3 C2AA 118.4(3) . . ?
O6 C3 C2AA 116.4(3) 6_576 . ?
C3AA C2AA C3 121.1(3) . . ?
C4AA C2AA C3 119.3(3) . . ?
C4AA C2AA C3AA 119.6(3) . . ?
C2AA C3AA C2AA 119.7(4) 3_565 . ?
C5AA C4AA C2AA 120.6(4) . . ?
C4AA C5AA C4AA 120.0(5) 3_565 . ?

_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_250k_sq
_database_code_depnum_ccdc_archive 'CCDC 1827800'
loop_
_audit_author_name
_audit_author_address
'Zhanning Liu' 'university of science and technology beijing'
_audit_update_record             
;
2018-03-06 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H48 O56 Si2 Zn16)'
_chemical_formula_sum            'C48 H24 O28 Si Zn8'
_chemical_formula_weight         1599.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.6944(2)
_cell_length_b                   13.6944(2)
_cell_length_c                   15.0329(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2819.22(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    250.0(6)
_cell_measurement_theta_max      67.1750
_cell_measurement_theta_min      3.2300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.692
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_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  0.0176
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4813
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.285
_diffrn_reflns_theta_max         67.285
_diffrn_reflns_theta_min         4.367
_diffrn_ambient_temperature      250.0(6)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2343
_reflns_number_total             2499
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+2.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1AA(H1AA), C0AA(H0AA), C5AA(H5AA), C4AA(H4AA), C6AA(H6AA)
;
_atom_sites_solution_hydrogens   geom
_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 0.61717(2) 0.61503(2) 0.12406(2) 0.01446(11) Uani 1 1 d . . . . .
Zn2 Zn 0.54099(2) 0.81735(2) 0.17504(2) 0.01359(11) Uani 1 1 d . . . . .
Si3 Si 0.750000 0.750000 0.250000 0.0101(3) Uani 1 4 d S T P . .
O1 O 0.55948(16) 0.95782(14) 0.17919(13) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.49696(15) 0.56697(16) 0.17818(13) 0.0257(5) Uani 1 1 d . . . . .
O3 O 0.57677(17) 0.65739(14) 0.00794(13) 0.0286(5) Uani 1 1 d . . . . .
O4 O 0.65314(12) 0.73166(12) 0.19017(12) 0.0141(4) Uani 1 1 d . . . . .
O5 O 0.50760(16) 0.79769(15) 0.05018(13) 0.0264(5) Uani 1 1 d . . . . .
O6 O 0.42914(14) 0.78746(15) 0.25173(14) 0.0255(4) Uani 1 1 d . . . . .
O7 O 0.70286(16) 0.50509(15) 0.11702(15) 0.0292(5) Uani 1 1 d . . . . .
C1 C 0.48043(19) 0.55449(18) 0.25948(18) 0.0167(5) Uani 1 1 d . . . . .
C5 C 0.43024(19) 0.78517(19) 0.33488(19) 0.0194(6) Uani 1 1 d . . . . .
C6 C 0.53366(19) 0.73693(19) -0.00759(18) 0.0188(5) Uani 1 1 d . . . . .
C8 C 0.5131(2) 0.7608(2) -0.10256(18) 0.0191(6) Uani 1 1 d . . . . .
C2AA C 0.37788(19) 0.52946(19) 0.28561(18) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.48595(19) 0.85503(19) -0.12598(17) 0.0172(5) Uani 1 1 d . . . . .
H2 H 0.478154 0.902552 -0.082361 0.021 Uiso 1 1 calc R . . . .
C3 C 0.3063(2) 0.5204(2) 0.2207(2) 0.0273(7) Uani 1 1 d . . . . .
H3 H 0.321696 0.531224 0.161265 0.033 Uiso 1 1 calc R . . . .
C1AA C 0.5046(3) 0.7122(2) -0.2556(2) 0.0357(8) Uani 1 1 d . . . . .
H1AA H 0.508926 0.663885 -0.298855 0.043 Uiso 1 1 calc R . . . .
C0AA C 0.5233(3) 0.6898(2) -0.1679(2) 0.0298(7) Uani 1 1 d . . . . .
H0AA H 0.542808 0.627023 -0.152355 0.036 Uiso 1 1 calc R . . . .
C3AA C 0.33627(19) 0.7658(2) 0.38296(19) 0.0199(6) Uani 1 1 d . . . . .
C5AA C 0.250000 0.750000 0.3365(3) 0.0169(8) Uani 1 2 d S T P . .
H5AA H 0.250001 0.750001 0.274606 0.020 Uiso 1 2 calc RS T P . .
C4AA C 0.3359(2) 0.7655(3) 0.4752(2) 0.0379(8) Uani 1 1 d . . . . .
H4AA H 0.393611 0.775678 0.506399 0.045 Uiso 1 1 calc R . . . .
C6AA C 0.250000 0.750000 0.5203(3) 0.0515(16) Uani 1 2 d S T P . .
H6AA H 0.250001 0.749998 0.582132 0.062 Uiso 1 2 calc RS T 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 Zn2 3.0582(5) . ?
Zn1 O2 1.951(2) . ?
Zn1 O3 1.921(2) . ?
Zn1 O4 1.9445(17) . ?
Zn1 O7 1.912(2) . ?
Zn2 O1 1.9413(19) . ?
Zn2 O4 1.9461(17) . ?
Zn2 O5 1.951(2) . ?
Zn2 O6 1.9603(19) . ?
Si3 O4 1.6223(17) 6_576 ?
Si3 O4 1.6223(17) 8_756 ?
Si3 O4 1.6223(17) . ?
Si3 O4 1.6223(17) 3_665 ?
O1 C1 1.253(3) 6_576 ?
O2 C1 1.255(3) . ?
O3 C6 1.261(3) . ?
O5 C6 1.255(3) . ?
O6 C5 1.250(3) . ?
O7 C5 1.265(3) 8_756 ?
C1 C2AA 1.498(4) . ?
C5 C3AA 1.500(4) . ?
C6 C8 1.491(4) . ?
C8 C2 1.388(4) . ?
C8 C0AA 1.389(4) . ?
C2AA C2 1.382(4) 4_465 ?
C2AA C3 1.389(4) . ?
C3 C1AA 1.380(4) 4_465 ?
C1AA C0AA 1.378(4) . ?
C3AA C5AA 1.390(3) . ?
C3AA C4AA 1.386(4) . ?
C4AA C6AA 1.374(4) . ?

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 Zn1 Zn2 85.02(7) . . ?
O3 Zn1 Zn2 81.71(6) . . ?
O3 Zn1 O2 103.75(9) . . ?
O3 Zn1 O4 106.82(8) . . ?
O4 Zn1 Zn2 38.20(5) . . ?
O4 Zn1 O2 106.12(8) . . ?
O7 Zn1 Zn2 159.52(7) . . ?
O7 Zn1 O2 105.99(9) . . ?
O7 Zn1 O3 111.37(9) . . ?
O7 Zn1 O4 121.31(9) . . ?
O1 Zn2 Zn1 149.46(7) . . ?
O1 Zn2 O4 119.39(8) . . ?
O1 Zn2 O5 101.43(9) . . ?
O1 Zn2 O6 106.85(9) . . ?
O4 Zn2 Zn1 38.16(5) . . ?
O4 Zn2 O5 102.37(8) . . ?
O4 Zn2 O6 114.96(8) . . ?
O5 Zn2 Zn1 73.37(6) . . ?
O5 Zn2 O6 110.73(9) . . ?
O6 Zn2 Zn1 102.99(6) . . ?
O4 Si3 O4 112.65(12) 6_576 8_756 ?
O4 Si3 O4 107.90(6) 6_576 3_665 ?
O4 Si3 O4 112.65(12) . 3_665 ?
O4 Si3 O4 107.90(6) 3_665 8_756 ?
O4 Si3 O4 107.90(6) . 6_576 ?
O4 Si3 O4 107.90(6) . 8_756 ?
C1 O1 Zn2 133.26(18) 6_576 . ?
C1 O2 Zn1 127.19(19) . . ?
C6 O3 Zn1 124.34(19) . . ?
Zn1 O4 Zn2 103.63(8) . . ?
Si3 O4 Zn1 128.14(10) . . ?
Si3 O4 Zn2 128.07(10) . . ?
C6 O5 Zn2 133.71(18) . . ?
C5 O6 Zn2 125.71(18) . . ?
C5 O7 Zn1 133.31(19) 8_756 . ?
O1 C1 O2 126.0(2) 8_756 . ?
O1 C1 C2AA 116.9(2) 8_756 . ?
O2 C1 C2AA 117.1(2) . . ?
O6 C5 O7 125.3(3) . 6_576 ?
O6 C5 C3AA 118.4(2) . . ?
O7 C5 C3AA 116.3(3) 6_576 . ?
O3 C6 C8 117.1(2) . . ?
O5 C6 O3 125.3(3) . . ?
O5 C6 C8 117.6(2) . . ?
C2 C8 C6 119.8(2) . . ?
C2 C8 C0AA 119.9(3) . . ?
C0AA C8 C6 120.3(2) . . ?
C2 C2AA C1 120.0(2) 4_465 . ?
C2 C2AA C3 120.1(2) 4_465 . ?
C3 C2AA C1 119.9(2) . . ?
C2AA C2 C8 119.7(2) 2_654 . ?
C1AA C3 C2AA 120.0(3) 4_465 . ?
C0AA C1AA C3 120.1(3) . 2_654 ?
C1AA C0AA C8 120.1(3) . . ?
C5AA C3AA C5 121.0(3) . . ?
C4AA C3AA C5 119.1(3) . . ?
C4AA C3AA C5AA 120.0(3) . . ?
C3AA C5AA C3AA 119.6(4) . 3_565 ?
C6AA C4AA C3AA 119.8(3) . . ?
C4AA C6AA C4AA 120.9(4) 3_565 . ?

_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_150k_sq
_database_code_depnum_ccdc_archive 'CCDC 1827801'
loop_
_audit_author_name
_audit_author_address
'Zhanning Liu' 'university of science and technology beijing'
_audit_update_record             
;
2018-03-06 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H48 O56 Si2 Zn16)'
_chemical_formula_sum            'C48 H24 O28 Si Zn8'
_chemical_formula_weight         1599.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.6875(2)
_cell_length_b                   13.6875(2)
_cell_length_c                   15.0535(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2820.25(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2810
_cell_measurement_temperature    150.0(7)
_cell_measurement_theta_max      67.0970
_cell_measurement_theta_min      3.2000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.690
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_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  0.0138
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4937
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.240
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_min         4.366
_diffrn_ambient_temperature      150.0(7)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2362
_reflns_number_total             2494
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.177
_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)+(0.0324P)²+3.1756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C7(H7), C8(H8), C10(H10), C2AA(H2AA), C1AA(H1AA)
;
_atom_sites_solution_hydrogens   geom
_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 0.11673(3) 0.38498(2) 0.12463(2) 0.01182(11) Uani 1 1 d . . . . .
Zn2 Zn 0.04091(2) 0.18230(2) 0.17486(2) 0.01076(11) Uani 1 1 d . . . . .
Si3 Si 0.250000 0.250000 0.250000 0.0086(3) Uani 1 4 d S T P . .
O1 O 0.05993(15) 0.04173(14) 0.17888(13) 0.0190(4) Uani 1 1 d . . . . .
O2 O -0.00380(15) 0.43342(15) 0.17845(12) 0.0193(4) Uani 1 1 d . . . . .
O3 O 0.07627(16) 0.34309(14) 0.00830(13) 0.0213(4) Uani 1 1 d . . . . .
O4 O 0.15293(13) 0.26812(13) 0.19047(11) 0.0114(4) Uani 1 1 d . . . . .
O5 O 0.00713(15) 0.20229(15) 0.05040(12) 0.0196(4) Uani 1 1 d . . . . .
O6 O -0.07101(14) 0.21201(15) 0.25153(13) 0.0197(4) Uani 1 1 d . . . . .
O0AA O 0.20319(15) 0.49437(15) 0.11727(14) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.05461(18) -0.02052(19) 0.23977(17) 0.0128(5) Uani 1 1 d . . . . .
C3 C 0.02988(19) -0.12294(19) 0.21401(18) 0.0139(5) Uani 1 1 d . . . . .
C5 C 0.0148(2) -0.1456(2) 0.12560(17) 0.0140(5) Uani 1 1 d . . . . .
H5 H 0.022888 -0.097983 0.082137 0.017 Uiso 1 1 calc R . . . .
C1 C 0.0208(2) -0.1947(2) 0.27865(19) 0.0211(6) Uani 1 1 d . . . . .
H1 H 0.032130 -0.179360 0.337939 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2344(2) 0.6635(2) 0.11718(18) 0.0161(6) Uani 1 1 d . . . . .
C0AA C 0.21491(19) 0.5697(2) 0.16496(18) 0.0152(6) Uani 1 1 d . . . . .
C6 C -0.0125(2) -0.2397(2) 0.10199(18) 0.0146(5) Uani 1 1 d . . . . .
C7 C -0.0050(3) -0.2886(2) 0.25535(19) 0.0265(7) Uani 1 1 d . . . . .
H7 H -0.010187 -0.336653 0.298774 0.032 Uiso 1 1 calc R . . . .
C8 C -0.0232(2) -0.3115(2) 0.16702(19) 0.0224(6) Uani 1 1 d . . . . .
H8 H -0.042394 -0.374293 0.151312 0.027 Uiso 1 1 calc R . . . .
C10 C 0.2345(3) 0.6640(2) 0.0249(2) 0.0300(8) Uani 1 1 d . . . . .
H10 H 0.224055 0.606254 -0.006174 0.036 Uiso 1 1 calc R . . . .
C2AA C 0.250000 0.750000 0.1638(3) 0.0139(7) Uani 1 2 d S T P . .
H2AA H 0.250000 0.750001 0.225593 0.017 Uiso 1 2 calc RS T P . .
C1AA C 0.250000 0.750000 -0.0206(3) 0.0407(13) Uani 1 2 d S T P . .
H1AA H 0.250002 0.749999 -0.082359 0.049 Uiso 1 2 calc RS T P . .
C3AA C 0.0333(2) 0.2635(2) -0.00705(18) 0.0155(5) 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
Zn1 Zn2 3.0569(5) . ?
Zn1 O2 1.9538(19) . ?
Zn1 O3 1.9241(19) . ?
Zn1 O4 1.9458(18) . ?
Zn1 O0AA 1.912(2) . ?
Zn2 O1 1.9425(19) . ?
Zn2 O4 1.9457(17) . ?
Zn2 O5 1.9492(19) . ?
Zn2 O6 1.9606(19) . ?
Si3 O4 1.6218(17) 7_566 ?
Si3 O4 1.6218(17) 2 ?
Si3 O4 1.6218(17) . ?
Si3 O4 1.6218(17) 8_656 ?
O1 C2 1.254(3) . ?
O2 C2 1.263(3) 7_566 ?
O3 C3AA 1.259(3) . ?
O5 C3AA 1.257(3) . ?
O6 C0AA 1.258(3) 8_656 ?
O0AA C0AA 1.266(3) . ?
C2 C3 1.493(4) . ?
C3 C5 1.382(4) . ?
C3 C1 1.388(4) . ?
C5 C6 1.387(4) . ?
C1 C7 1.378(4) . ?
C4 C0AA 1.496(4) . ?
C4 C10 1.389(4) . ?
C4 C2AA 1.393(3) . ?
C6 C8 1.394(4) . ?
C6 C3AA 1.493(4) 5 ?
C7 C8 1.388(4) . ?
C10 C1AA 1.378(4) . ?

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 Zn1 Zn2 85.34(6) . . ?
O3 Zn1 Zn2 81.78(6) . . ?
O3 Zn1 O2 103.62(9) . . ?
O3 Zn1 O4 106.97(8) . . ?
O4 Zn1 Zn2 38.23(5) . . ?
O4 Zn1 O2 106.43(8) . . ?
O0AA Zn1 Zn2 159.27(7) . . ?
O0AA Zn1 O2 106.31(9) . . ?
O0AA Zn1 O3 111.03(9) . . ?
O0AA Zn1 O4 121.05(8) . . ?
O1 Zn2 Zn1 149.44(6) . . ?
O1 Zn2 O4 119.25(8) . . ?
O1 Zn2 O5 101.58(8) . . ?
O1 Zn2 O6 106.97(8) . . ?
O4 Zn2 Zn1 38.23(5) . . ?
O4 Zn2 O5 102.60(8) . . ?
O4 Zn2 O6 114.80(8) . . ?
O5 Zn2 Zn1 73.46(6) . . ?
O5 Zn2 O6 110.57(9) . . ?
O6 Zn2 Zn1 102.86(6) . . ?
O4 Si3 O4 112.91(12) . 2 ?
O4 Si3 O4 112.91(12) 7_566 8_656 ?
O4 Si3 O4 107.78(6) . 7_566 ?
O4 Si3 O4 107.78(6) 8_656 2 ?
O4 Si3 O4 107.78(6) . 8_656 ?
O4 Si3 O4 107.78(6) 7_566 2 ?
C2 O1 Zn2 133.49(18) . . ?
C2 O2 Zn1 126.96(18) 7_566 . ?
C3AA O3 Zn1 124.01(18) . . ?
Zn2 O4 Zn1 103.54(8) . . ?
Si3 O4 Zn1 128.01(10) . . ?
Si3 O4 Zn2 128.32(10) . . ?
C3AA O5 Zn2 133.45(18) . . ?
C0AA O6 Zn2 125.68(19) 8_656 . ?
C0AA O0AA Zn1 133.08(19) . . ?
O1 C2 O2 125.6(3) . 8_656 ?
O1 C2 C3 117.5(2) . . ?
O2 C2 C3 116.9(2) 8_656 . ?
C5 C3 C2 119.6(2) . . ?
C5 C3 C1 120.2(3) . . ?
C1 C3 C2 120.2(2) . . ?
C3 C5 C6 119.7(2) . . ?
C7 C1 C3 120.3(3) . . ?
C10 C4 C0AA 119.0(3) . . ?
C10 C4 C2AA 120.0(3) . . ?
C2AA C4 C0AA 121.0(3) . . ?
O6 C0AA O0AA 125.1(3) 7_566 . ?
O6 C0AA C4 118.3(2) 7_566 . ?
O0AA C0AA C4 116.7(2) . . ?
C5 C6 C8 120.2(3) . . ?
C5 C6 C3AA 120.0(2) . 5 ?
C8 C6 C3AA 119.9(2) . 5 ?
C1 C7 C8 120.0(3) . . ?
C7 C8 C6 119.7(3) . . ?
C1AA C10 C4 120.1(3) . . ?
C4 C2AA C4 119.5(4) 2_565 . ?
C10 C1AA C10 120.4(4) . 2_565 ?
O3 C3AA C6 117.0(2) . 5 ?
O5 C3AA O3 125.7(3) . . ?
O5 C3AA C6 117.3(2) . 5 ?

_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_200k_sq
_database_code_depnum_ccdc_archive 'CCDC 1827799'
loop_
_audit_author_name
_audit_author_address
'Zhanning Liu' 'university of science and technology beijing'
_audit_update_record             
;
2018-03-06 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H48 O56 Si2 Zn16)'
_chemical_formula_sum            'C48 H24 O28 Si Zn8'
_chemical_formula_weight         1599.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.6914(2)
_cell_length_b                   13.6914(2)
_cell_length_c                   15.0409(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2819.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2695
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      66.9950
_cell_measurement_theta_min      4.364
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_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  0.0147
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4857
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.270
_diffrn_reflns_theta_max         67.270
_diffrn_reflns_theta_min         4.367
_diffrn_ambient_temperature      199(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2350
_reflns_number_total             2491
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.182
_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)+(0.0322P)²+2.6449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C7(H7), C8(H8), C10(H10), C2AA(H2AA), C1AA(H1AA)
;
_atom_sites_solution_hydrogens   geom
_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 0.11698(3) 0.38496(2) 0.12435(2) 0.01330(11) Uani 1 1 d . . . . .
Zn2 Zn 0.04099(2) 0.18244(2) 0.17492(2) 0.01234(11) Uani 1 1 d . . . . .
Si3 Si 0.250000 0.250000 0.250000 0.0095(3) Uani 1 4 d S T P . .
O1 O 0.05963(16) 0.04202(14) 0.17907(13) 0.0217(4) Uani 1 1 d . . . . .
O2 O -0.00339(15) 0.43329(15) 0.17821(13) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.07646(17) 0.34274(14) 0.00807(13) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.15288(13) 0.26825(12) 0.19025(11) 0.0130(4) Uani 1 1 d . . . . .
O5 O 0.00748(15) 0.20223(15) 0.05029(12) 0.0229(4) Uani 1 1 d . . . . .
O6 O -0.07103(14) 0.21241(15) 0.25163(13) 0.0224(4) Uani 1 1 d . . . . .
O0AA O 0.20290(16) 0.49457(15) 0.11719(14) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.05442(18) -0.02003(19) 0.24004(18) 0.0151(5) Uani 1 1 d . . . . .
C3 C 0.02971(19) -0.12270(19) 0.21427(18) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.01447(19) -0.1452(2) 0.12581(17) 0.0157(5) Uani 1 1 d . . . . .
H5 H 0.022425 -0.097554 0.082366 0.019 Uiso 1 1 calc R . . . .
C1 C 0.0207(2) -0.1942(2) 0.27882(19) 0.0244(6) Uani 1 1 d . . . . .
H1 H 0.032196 -0.178824 0.338129 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2343(2) 0.6637(2) 0.11721(18) 0.0186(6) Uani 1 1 d . . . . .
C0AA C 0.2149(2) 0.5695(2) 0.16490(19) 0.0178(6) Uani 1 1 d . . . . .
C6 C -0.0127(2) -0.2392(2) 0.10209(18) 0.0171(6) Uani 1 1 d . . . . .
C7 C -0.0052(3) -0.2882(2) 0.2556(2) 0.0310(7) Uani 1 1 d . . . . .
H7 H -0.010560 -0.336229 0.299092 0.037 Uiso 1 1 calc R . . . .
C8 C -0.0232(2) -0.3110(2) 0.1674(2) 0.0260(7) Uani 1 1 d . . . . .
H8 H -0.042102 -0.373880 0.151660 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2345(3) 0.6642(2) 0.0249(2) 0.0342(8) Uani 1 1 d . . . . .
H10 H 0.224049 0.606489 -0.006273 0.041 Uiso 1 1 calc R . . . .
C2AA C 0.250000 0.750000 0.1636(3) 0.0157(7) Uani 1 2 d S T P . .
H2AA H 0.250003 0.750000 0.225475 0.019 Uiso 1 2 calc RS T P . .
C1AA C 0.250000 0.750000 -0.0205(3) 0.0462(15) Uani 1 2 d S T P . .
H1AA H 0.249999 0.750000 -0.082332 0.055 Uiso 1 2 calc RS T P . .
C3AA C 0.0335(2) 0.2635(2) -0.00730(18) 0.0175(5) 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
Zn1 Zn2 3.0577(5) . ?
Zn1 O2 1.952(2) . ?
Zn1 O3 1.9237(19) . ?
Zn1 O4 1.9435(17) . ?
Zn1 O0AA 1.910(2) . ?
Zn2 O1 1.9404(19) . ?
Zn2 O4 1.9442(17) . ?
Zn2 O5 1.9489(19) . ?
Zn2 O6 1.9626(19) . ?
Si3 O4 1.6243(17) 6_566 ?
Si3 O4 1.6243(17) 3 ?
Si3 O4 1.6243(17) . ?
Si3 O4 1.6243(17) 8_656 ?
O1 C2 1.252(3) . ?
O2 C2 1.262(3) 6_566 ?
O3 C3AA 1.256(3) . ?
O5 C3AA 1.257(3) . ?
O6 C0AA 1.256(3) 8_656 ?
O0AA C0AA 1.263(3) . ?
C2 C3 1.497(4) . ?
C3 C5 1.382(4) . ?
C3 C1 1.384(4) . ?
C5 C6 1.386(4) . ?
C1 C7 1.380(4) . ?
C4 C0AA 1.499(4) . ?
C4 C10 1.389(4) . ?
C4 C2AA 1.389(3) . ?
C6 C8 1.396(4) . ?
C6 C3AA 1.491(4) 5 ?
C7 C8 1.385(4) . ?
C10 C1AA 1.375(4) . ?

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 Zn1 Zn2 85.23(6) . . ?
O3 Zn1 Zn2 81.69(6) . . ?
O3 Zn1 O2 103.63(9) . . ?
O3 Zn1 O4 106.83(8) . . ?
O4 Zn1 Zn2 38.15(5) . . ?
O4 Zn1 O2 106.29(8) . . ?
O0AA Zn1 Zn2 159.42(7) . . ?
O0AA Zn1 O2 106.08(9) . . ?
O0AA Zn1 O3 111.25(9) . . ?
O0AA Zn1 O4 121.27(9) . . ?
O1 Zn2 Zn1 149.51(6) . . ?
O1 Zn2 O4 119.43(8) . . ?
O1 Zn2 O5 101.51(8) . . ?
O1 Zn2 O6 106.92(9) . . ?
O4 Zn2 Zn1 38.13(5) . . ?
O4 Zn2 O5 102.45(8) . . ?
O4 Zn2 O6 114.82(8) . . ?
O5 Zn2 Zn1 73.43(6) . . ?
O5 Zn2 O6 110.64(9) . . ?
O6 Zn2 Zn1 102.86(6) . . ?
O4 Si3 O4 107.83(6) 6_566 3 ?
O4 Si3 O4 112.81(12) 6_566 8_656 ?
O4 Si3 O4 107.83(6) . 8_656 ?
O4 Si3 O4 107.83(6) 8_656 3 ?
O4 Si3 O4 107.83(6) . 6_566 ?
O4 Si3 O4 112.81(12) . 3 ?
C2 O1 Zn2 133.49(18) . . ?
C2 O2 Zn1 127.01(18) 6_566 . ?
C3AA O3 Zn1 124.20(18) . . ?
Zn1 O4 Zn2 103.72(8) . . ?
Si3 O4 Zn1 128.00(10) . . ?
Si3 O4 Zn2 128.15(10) . . ?
C3AA O5 Zn2 133.54(18) . . ?
C0AA O6 Zn2 125.46(19) 8_656 . ?
C0AA O0AA Zn1 133.33(19) . . ?
O1 C2 O2 125.7(3) . 8_656 ?
O1 C2 C3 117.4(2) . . ?
O2 C2 C3 116.9(2) 8_656 . ?
C5 C3 C2 119.5(2) . . ?
C5 C3 C1 120.3(3) . . ?
C1 C3 C2 120.2(2) . . ?
C3 C5 C6 119.7(2) . . ?
C7 C1 C3 120.3(3) . . ?
C10 C4 C0AA 118.9(3) . . ?
C10 C4 C2AA 119.9(3) . . ?
C2AA C4 C0AA 121.2(3) . . ?
O6 C0AA O0AA 125.3(3) 6_566 . ?
O6 C0AA C4 117.9(2) 6_566 . ?
O0AA C0AA C4 116.7(2) . . ?
C5 C6 C8 120.0(3) . . ?
C5 C6 C3AA 120.2(2) . 5 ?
C8 C6 C3AA 119.8(2) . 5 ?
C1 C7 C8 119.8(3) . . ?
C7 C8 C6 119.8(3) . . ?
C1AA C10 C4 120.1(3) . . ?
C4 C2AA C4 119.6(4) . 3_565 ?
C10 C1AA C10 120.5(4) 3_565 . ?
O3 C3AA O5 125.6(3) . . ?
O3 C3AA C6 117.2(2) . 5 ?
O5 C3AA C6 117.2(2) . 5 ?

_olex2_submission_special_instructions 'No special instructions were received'
