# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_w7-50-26-r
_database_code_depnum_ccdc_archive 'CCDC 1994306'
loop_
_audit_author_name
_audit_author_address
'D. Wu'
;fjirsm
China
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C108 H60 N36 O24 Zn6)'
_chemical_formula_sum            'C18 H10 N6 O4 Zn'
_chemical_formula_weight         439.69
_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      hexagonal
_space_group_IT_number           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   22.795(5)
_cell_length_b                   22.795(5)
_cell_length_c                   12.477(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5615(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    15929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6256
_cell_measurement_theta_min      2.4184
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_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            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4277
_reflns_number_total             4313
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.108
_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)+(0.0812P)²+0.5232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.78(2)
 0.22(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 N3, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C3, C4
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C6(H6), C4(H4), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.62684(2) 0.25369(3) 0.500000 0.0444(2) Uani 1 2 d S T P . .
O1 O 0.71866(15) 0.31416(16) 0.5516(3) 0.0626(8) Uani 1 1 d . . . . .
N1 N 0.84450(18) 0.35435(19) 0.4272(3) 0.0550(8) Uani 1 1 d . . . . .
N3 N 0.80083(19) 0.35889(18) 0.2804(3) 0.0528(8) Uani 1 1 d . U . . .
O2 O 0.71340(18) 0.2337(2) 0.6516(3) 0.0826(11) Uani 1 1 d . . . . .
C2 C 0.8214(2) 0.3304(2) 0.6252(3) 0.0529(10) Uani 1 1 d . . . . .
C3 C 0.8481(2) 0.3351(2) 0.7223(4) 0.0583(10) Uani 1 1 d . U . . .
H3 H 0.819027 0.315811 0.780276 0.070 Uiso 1 1 calc R . . . .
C8 C 0.8137(2) 0.3808(2) 0.3843(3) 0.0518(9) Uani 1 1 d . . . . .
H8 H 0.801734 0.409966 0.417056 0.062 Uiso 1 1 calc R . . . .
C1 C 0.7461(2) 0.2892(2) 0.6067(3) 0.0525(9) Uani 1 1 d . . . . .
C5 C 0.9631(2) 0.4035(2) 0.6605(4) 0.0580(10) Uani 1 1 d . . . . .
C7 C 0.8644(2) 0.3600(2) 0.5425(3) 0.0527(9) Uani 1 1 d . . . . .
C6 C 0.9373(2) 0.3979(2) 0.5554(4) 0.0658(12) Uani 1 1 d . . . . .
H6 H 0.965914 0.417706 0.497118 0.079 Uiso 1 1 calc R . . . .
C4 C 0.9154(2) 0.3667(2) 0.7396(4) 0.0605(11) Uani 1 1 d . U . . .
H4 H 0.930805 0.363795 0.807379 0.073 Uiso 1 1 calc R . . . .
N2 N 0.8563(2) 0.3162(2) 0.3634(3) 0.0687(11) Uani 1 1 d . . . . .
C9 C 0.8249(4) 0.3139(4) 0.2655(6) 0.108(2) Uani 1 1 d . U . . .
H9 H 0.820945 0.288342 0.205016 0.130 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
Zn1 O1 1.952(3) 11_656 ?
Zn1 O1 1.952(3) . ?
Zn1 N3 2.017(4) 3_665 ?
Zn1 N3 2.017(4) 10_665 ?
O1 C1 1.243(5) . ?
N1 C8 1.251(6) . ?
N1 C7 1.495(5) . ?
N1 N2 1.302(6) . ?
N3 C8 1.367(6) . ?
N3 C9 1.396(8) . ?
O2 C1 1.236(6) . ?
C2 C3 1.335(6) . ?
C2 C1 1.506(6) . ?
C2 C7 1.348(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.347(6) . ?
C8 H8 0.9300 . ?
C5 C5 1.465(9) 9_766 ?
C5 C6 1.417(7) . ?
C5 C4 1.395(7) . ?
C7 C6 1.448(6) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
N2 C9 1.404(8) . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 104.6(2) 11_656 . ?
O1 Zn1 N3 115.60(14) . 3_665 ?
O1 Zn1 N3 115.60(14) 11_656 10_665 ?
O1 Zn1 N3 102.75(14) 11_656 3_665 ?
O1 Zn1 N3 102.75(14) . 10_665 ?
N3 Zn1 N3 115.5(2) 3_665 10_665 ?
C1 O1 Zn1 117.9(3) . . ?
C8 N1 C7 126.1(4) . . ?
C8 N1 N2 114.4(4) . . ?
N2 N1 C7 119.3(4) . . ?
C8 N3 Zn1 130.2(3) . 2_654 ?
C8 N3 C9 107.6(5) . . ?
C9 N3 Zn1 121.7(4) . 2_654 ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C7 117.8(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.7(5) . . ?
C4 C3 H3 118.7 . . ?
N1 C8 N3 107.4(4) . . ?
N1 C8 H8 126.3 . . ?
N3 C8 H8 126.3 . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 119.0(4) . . ?
C6 C5 C5 117.0(5) . 9_766 ?
C4 C5 C5 126.7(5) . 9_766 ?
C4 C5 C6 115.9(4) . . ?
C2 C7 N1 125.5(4) . . ?
C2 C7 C6 122.9(4) . . ?
C6 C7 N1 111.5(4) . . ?
C5 C6 C7 117.3(5) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C3 C4 C5 123.0(4) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
N1 N2 C9 106.5(5) . . ?
N3 C9 N2 103.7(6) . . ?
N3 C9 H9 128.1 . . ?
N2 C9 H9 128.1 . . ?

_smtbx_masks_special_details     ?
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 -0.479 0.828 -0.322 3396.8 551.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.78(2)
2 0.22(2)

