# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_smart
_database_code_depnum_ccdc_archive 'CCDC 2115206'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C288 H270 N192 Zn48)'
_chemical_formula_sum            'C48 H45 N32 Zn8'
_chemical_formula_weight         1593.12
_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 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8157 0.5450 '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           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   24.6591(3)
_cell_length_b                   24.6591(3)
_cell_length_c                   32.7669(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17255.2(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    10942
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      59.9150
_cell_measurement_theta_min      2.9720
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4782
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19999
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.314
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  69.00   0.50    0.69    --   71.64 -59.00 136.00  122
  2  ω     89.00 138.00   0.50    0.69    --   71.64  97.00 148.00   98
  3  ω    111.00 144.00   0.50    0.69    --   71.64 125.00 150.00   66
  4  ω     79.00 105.00   0.50    0.69    --   71.64 125.00 120.00   52
  5  ω     88.00 115.00   0.50    0.69    --   71.64  95.00  14.00   54
  6  ω    -69.00  -3.00   0.50    0.69    --  -75.39  38.00 -90.00  132
  7  ω   -135.00 -99.00   0.50    0.69    --  -75.39 -99.00-120.00   72
  8  ω    -27.00  16.00   0.50    0.17    --   -1.88  97.00 148.00   86
  9  ω    -13.00  14.00   0.50    0.17    --   -1.88 -97.00  40.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3709
_reflns_number_total             4292
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.645
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.051
_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)+(0.1161P)²+36.9997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10_$1-C10_$2
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C10, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N6 \\sim C10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N6 \\sim C10 \\sim C9: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N6, C10, C10, N6, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C10(0.33333)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8)
;
_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 0.85262(2) 0.53686(2) 0.38578(2) 0.04545(18) Uani 1 1 d . . . . .
Zn2 Zn 0.666667 0.333333 0.49064(2) 0.0508(2) Uani 1 3 d S T P . .
N2 N 0.70723(12) 0.54496(12) 0.32842(8) 0.0491(5) Uani 1 1 d . . . . .
N5 N 0.92267(11) 0.61789(11) 0.40484(8) 0.0486(5) Uani 1 1 d . . . . .
N1 N 0.78257(12) 0.55006(13) 0.36803(8) 0.0520(6) Uani 1 1 d . . . . .
N3 N 0.82000(13) 0.47170(13) 0.42862(8) 0.0551(6) Uani 1 1 d . . . . .
N4 N 0.74965(13) 0.39509(14) 0.46833(9) 0.0598(6) Uani 1 1 d . . . . .
C1 C 0.75599(14) 0.53583(14) 0.33225(10) 0.0501(6) Uani 1 1 d . . . . .
H1 H 0.769823 0.520589 0.311126 0.060 Uiso 1 1 calc R . . . .
C4 C 0.76192(17) 0.44071(16) 0.44225(10) 0.0587(7) Uani 1 1 d . . . . .
H4 H 0.731602 0.450332 0.434042 0.070 Uiso 1 1 calc R . . . .
C7 C 0.91983(18) 0.666667 0.416667 0.0660(13) Uani 1 2 d S T P . .
H7 H 0.882115 0.666666 0.416664 0.079 Uiso 1 2 calc RS T P . .
C2 C 0.74688(18) 0.5676(2) 0.39051(12) 0.0741(11) Uani 1 1 d . U . . .
H2 H 0.753035 0.579672 0.417784 0.089 Uiso 1 1 calc R . . . .
C3 C 0.70089(19) 0.5643(2) 0.36584(13) 0.0747(11) Uani 1 1 d . U . . .
H3 H 0.670239 0.573836 0.373445 0.090 Uiso 1 1 calc R . . . .
C5 C 0.84788(19) 0.4397(2) 0.44579(15) 0.0795(11) Uani 1 1 d . . . . .
H5 H 0.888640 0.448396 0.441065 0.095 Uiso 1 1 calc R . . . .
C6 C 0.8063(2) 0.3946(2) 0.47010(17) 0.0899(14) Uani 1 1 d . . . . .
H6 H 0.813665 0.367408 0.485647 0.108 Uiso 1 1 calc R . . . .
N6 N 0.666667 0.333333 0.54943(18) 0.133(3) Uani 1 3 d S TU P . .
C8 C 0.9841(2) 0.6382(3) 0.4086(2) 0.116(2) Uani 1 1 d . . . . .
H8 H 1.003711 0.615853 0.400982 0.140 Uiso 1 1 calc R . . . .
C9 C 0.666667 0.333333 0.583333 0.100(3) Uani 1 6 d S TU P . .
C10 C 0.6049(12) 0.3326(12) 0.5616(3) 0.141(5) Uani 0.3333 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.994(2) 32 ?
Zn1 N5 1.979(2) . ?
Zn1 N1 1.997(3) . ?
Zn1 N3 1.976(3) . ?
Zn2 N4 1.981(3) 3_665 ?
Zn2 N4 1.981(3) 2_655 ?
Zn2 N4 1.981(3) . ?
Zn2 N6 1.926(6) . ?
N2 C1 1.335(4) . ?
N2 C3 1.353(5) . ?
N5 C7 1.298(3) . ?
N5 C8 1.343(5) . ?
N1 C1 1.303(4) . ?
N1 C2 1.374(4) . ?
N3 C4 1.319(4) . ?
N3 C5 1.398(5) . ?
N4 C4 1.322(4) . ?
N4 C6 1.404(5) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.361(5) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.335(6) . ?
C6 H6 0.9300 . ?
N6 C9 1.111(6) . ?
N6 C10 1.57(3) 2_655 ?
N6 C10 1.57(3) 3_665 ?
N6 C10 1.57(3) . ?
C8 C8 1.326(9) 11_565 ?
C8 H8 0.9300 . ?
C9 C10 1.67(2) 2_655 ?
C9 C10 1.67(2) 18_655 ?
C9 C10 1.67(2) 3_665 ?
C9 C10 1.67(2) 16_545 ?
C9 C10 1.67(2) 17 ?
C9 C10 1.67(2) . ?
C10 C10 1.422(19) 17 ?

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
N2 Zn1 N1 108.18(11) 32 . ?
N5 Zn1 N2 111.10(10) . 32 ?
N5 Zn1 N1 108.47(11) . . ?
N3 Zn1 N2 108.08(11) . 32 ?
N3 Zn1 N5 113.06(11) . . ?
N3 Zn1 N1 107.79(11) . . ?
N4 Zn2 N4 107.20(9) 3_665 . ?
N4 Zn2 N4 107.20(9) . 2_655 ?
N4 Zn2 N4 107.20(9) 3_665 2_655 ?
N6 Zn2 N4 111.65(9) . 2_655 ?
N6 Zn2 N4 111.66(9) . . ?
N6 Zn2 N4 111.65(9) . 3_665 ?
C1 N2 Zn1 125.8(2) . 33_545 ?
C1 N2 C3 104.3(3) . . ?
C3 N2 Zn1 128.9(2) . 33_545 ?
C7 N5 Zn1 127.3(2) . . ?
C7 N5 C8 101.6(3) . . ?
C8 N5 Zn1 131.1(2) . . ?
C1 N1 Zn1 125.3(2) . . ?
C1 N1 C2 104.6(3) . . ?
C2 N1 Zn1 129.7(2) . . ?
C4 N3 Zn1 126.4(2) . . ?
C4 N3 C5 103.6(3) . . ?
C5 N3 Zn1 129.0(3) . . ?
C4 N4 Zn2 127.0(2) . . ?
C4 N4 C6 103.2(3) . . ?
C6 N4 Zn2 128.9(3) . . ?
N2 C1 H1 122.8 . . ?
N1 C1 N2 114.4(3) . . ?
N1 C1 H1 122.8 . . ?
N3 C4 N4 115.6(3) . . ?
N3 C4 H4 122.2 . . ?
N4 C4 H4 122.2 . . ?
N5 C7 N5 117.7(4) 11_565 . ?
N5 C7 H7 121.1 11_565 . ?
N5 C7 H7 121.1 . . ?
N1 C2 H2 126.0 . . ?
C3 C2 N1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
N2 C3 C2 108.6(3) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N3 C5 H5 125.6 . . ?
C6 C5 N3 108.7(4) . . ?
C6 C5 H5 125.6 . . ?
N4 C6 H6 125.6 . . ?
C5 C6 N4 108.8(4) . . ?
C5 C6 H6 125.6 . . ?
C9 N6 Zn2 180.0 . . ?
C9 N6 C10 75.2(5) . 3_665 ?
C9 N6 C10 75.2(5) . . ?
C9 N6 C10 75.2(5) . 2_655 ?
C10 N6 Zn2 104.8(5) 3_665 . ?
C10 N6 Zn2 104.8(5) . . ?
C10 N6 Zn2 104.8(5) 2_655 . ?
C10 N6 C10 113.7(4) 2_655 3_665 ?
C10 N6 C10 113.7(4) 3_665 . ?
C10 N6 C10 113.7(4) 2_655 . ?
N5 C8 H8 125.3 . . ?
C8 C8 N5 109.4(2) 11_565 . ?
C8 C8 H8 125.3 11_565 . ?
N6 C9 N6 180.0 . 16_545 ?
N6 C9 C10 115.1(5) 16_545 . ?
N6 C9 C10 64.9(5) 16_545 18_655 ?
N6 C9 C10 115.1(5) 16_545 2_655 ?
N6 C9 C10 115.1(5) . 16_545 ?
N6 C9 C10 64.9(5) 16_545 16_545 ?
N6 C9 C10 64.9(5) . . ?
N6 C9 C10 115.1(5) 16_545 3_665 ?
N6 C9 C10 64.9(5) 16_545 17 ?
N6 C9 C10 115.1(5) . 18_655 ?
N6 C9 C10 64.9(5) . 2_655 ?
N6 C9 C10 115.1(5) . 17 ?
N6 C9 C10 64.9(5) . 3_665 ?
C10 C9 C10 103.3(6) 18_655 16_545 ?
C10 C9 C10 103.3(6) 3_665 . ?
C10 C9 C10 125.2(18) 16_545 . ?
C10 C9 C10 50.3(10) 2_655 16_545 ?
C10 C9 C10 127.2(17) 18_655 . ?
C10 C9 C10 103.3(6) 16_545 17 ?
C10 C9 C10 103.3(6) 2_655 . ?
C10 C9 C10 50.3(10) 3_665 18_655 ?
C10 C9 C10 103.3(6) 18_655 17 ?
C10 C9 C10 125.2(18) 3_665 17 ?
C10 C9 C10 127.2(17) 3_665 16_545 ?
C10 C9 C10 50.3(10) . 17 ?
C10 C9 C10 125.2(18) 2_655 18_655 ?
C10 C9 C10 103.3(6) 2_655 3_665 ?
C10 C9 C10 127.2(18) 2_655 17 ?
N6 C10 C9 39.9(7) . . ?
C10 C10 N6 104.8(5) 17 . ?
C10 C10 C9 64.9(5) 17 . ?

_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 0.000 0.000 0.000 131.1 51.0 ?
2 0.000 0.000 0.500 131.1 51.0 ?
3 -0.340 -0.703 -0.927 8975.2 2871.3 ?
4 0.333 0.667 0.167 131.1 51.0 ?
5 0.333 0.667 0.667 131.1 51.0 ?
6 0.667 0.333 0.333 131.1 51.0 ?
7 0.667 0.333 0.833 131.1 51.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_hy
_database_code_depnum_ccdc_archive 'CCDC 2115211'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.06(C224 H208 N128 Zn32)'
_chemical_formula_sum            'C14 H13 N8 O0 S0 Zn2'
_chemical_formula_weight         424.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H O N S Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8157 0.5450 '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           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   23.5113(7)
_cell_length_b                   23.5113(7)
_cell_length_c                   12.6103(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6970.7(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.7200
_cell_measurement_theta_min      3.2670
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4766
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        42.918
_diffrn_reflns_theta_max         42.918
_diffrn_reflns_theta_min         3.268
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00 101.00   0.50    5.13    --   36.56  34.00 -31.00  158
  2  ω    -37.00  29.00   0.50    5.13    --   36.56 -34.00 171.00  132
  3  ω     52.00 106.00   0.50    5.13    --   36.56 179.00 -90.00  108
  4  ω     49.00 107.00   0.50    5.13    --   36.56 179.00 150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406619000
_diffrn_orient_matrix_UB_12      -0.0001304000
_diffrn_orient_matrix_UB_13      0.0742497000
_diffrn_orient_matrix_UB_21      0.0328553000
_diffrn_orient_matrix_UB_22      0.0328957000
_diffrn_orient_matrix_UB_23      -0.0618026000
_diffrn_orient_matrix_UB_31      -0.0229096000
_diffrn_orient_matrix_UB_32      0.0467039000
_diffrn_orient_matrix_UB_33      0.0428601000
_diffrn_oxdiff_digest_frames     
;
01fb4a4a98f484d7790b2e94880f986531005146c93
;
_diffrn_oxdiff_digest_hkl        
;
01b19d2e08f6913a1a014967f17fe05dc5dd10
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                810
_reflns_number_total             923
_reflns_odcompleteness_completeness 54.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         923
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.1015
_refine_ls_restrained_S_all      1.158
_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)+(0.1221P)²+141.0954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6_$1-C6_$2
 1.5 with sigma of 0.02
3. Restrained planarity
 N3_$1, C6_$1, C6_$2, N3_$2, C5_$1
 with sigma of 0.1
4. Rigid bond restraints
 C7, N4, C9, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C7 \\sim N4 \\sim C8 \\sim C9: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim N3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: C7(0.5) C9(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C3(H3), C6(H6)
7.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
Zn01 Zn 0.40151(8) 0.40040(7) 0.59955(16) 0.0612(10) Uani 1 1 d . . . . .
N2 N 0.3737(5) 0.3270(4) 0.6618(9) 0.057(3) Uani 1 1 d . . . . .
N1 N 0.3522(4) 0.2356(5) 0.6757(9) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.3782(5) 0.4637(4) 0.6940(10) 0.076(4) Uani 1 1 d . U . . .
C5 C 0.4078(7) 0.500000 0.750000 0.054(5) Uani 1 2 d S T P . .
H5 H 0.447375 0.500001 0.749999 0.065 Uiso 1 2 calc RS T P . .
N4 N 0.3638(5) 0.4086(5) 0.4596(12) 0.087(4) Uani 1 1 d . U . . .
C1 C 0.3792(6) 0.2756(6) 0.6197(12) 0.066(4) Uani 1 1 d . U . . .
C2 C 0.3275(7) 0.2648(7) 0.7595(13) 0.083(5) Uani 1 1 d . . . . .
H2 H 0.304591 0.248779 0.811644 0.099 Uiso 1 1 calc R . . . .
C3 C 0.3417(6) 0.3185(7) 0.7533(15) 0.083(5) Uani 1 1 d . . . . .
H3 H 0.332046 0.346426 0.802229 0.099 Uiso 1 1 calc R . . . .
C6 C 0.3236(8) 0.4764(5) 0.7110(10) 0.128(6) Uani 1 1 d D U . . .
H6 H 0.292095 0.459254 0.680127 0.154 Uiso 1 1 calc R . . . .
C4 C 0.4148(9) 0.2626(10) 0.5225(15) 0.132(7) Uani 1 1 d . U . . .
H4A H 0.390288 0.251857 0.464977 0.198 Uiso 1 1 calc GR . . . .
H4B H 0.440435 0.231989 0.538059 0.198 Uiso 1 1 calc GR . . . .
H4C H 0.436110 0.295805 0.502947 0.198 Uiso 1 1 calc GR . . . .
C8 C 0.3667(8) 0.3833(8) 0.375000 0.104(6) Uani 1 2 d S TU P . .
C7 C 0.3006(15) 0.3956(14) 0.469(3) 0.096(7) Uani 0.5 1 d . U . . .
C9 C 0.3685(15) 0.4612(15) 0.386(3) 0.097(7) Uani 0.5 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N2 2.005(10) . ?
Zn01 N1 2.004(11) 27_566 ?
Zn01 N3 1.984(11) . ?
Zn01 N4 1.985(14) . ?
N2 C1 1.328(16) . ?
N2 C3 1.391(19) . ?
N1 C1 1.335(17) . ?
N1 C2 1.387(18) . ?
N3 C5 1.308(13) . ?
N3 C6 1.33(2) . ?
N4 C8 1.224(16) . ?
N4 C7 1.52(4) . ?
N4 C9 1.55(4) . ?
C1 C4 1.52(2) . ?
C2 C3 1.31(2) . ?
C6 C6 1.482(18) 6_566 ?
C8 C7 1.98(4) 16 ?
C8 C7 1.98(4) . ?
C8 C9 1.84(4) . ?
C8 C9 1.84(4) 16 ?
C7 C9 1.40(5) 16 ?

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
N1 Zn01 N2 111.0(4) 27_566 . ?
N3 Zn01 N2 108.7(5) . . ?
N3 Zn01 N1 113.0(4) . 27_566 ?
N3 Zn01 N4 109.8(5) . . ?
N4 Zn01 N2 106.6(5) . . ?
N4 Zn01 N1 107.6(5) . 27_566 ?
C1 N2 Zn01 126.5(9) . . ?
C1 N2 C3 104.6(11) . . ?
C3 N2 Zn01 128.7(10) . . ?
C1 N1 Zn01 128.7(10) . 20_657 ?
C1 N1 C2 104.7(11) . . ?
C2 N1 Zn01 126.6(10) . 20_657 ?
C5 N3 Zn01 131.8(10) . . ?
C5 N3 C6 106.2(11) . . ?
C6 N3 Zn01 122.0(8) . . ?
N3 C5 N3 115.7(16) . 6_566 ?
C8 N4 Zn01 134.7(15) . . ?
C8 N4 C7 91.5(17) . . ?
C8 N4 C9 82.2(17) . . ?
C7 N4 Zn01 110.3(17) . . ?
C7 N4 C9 106.1(19) . . ?
C9 N4 Zn01 125.2(15) . . ?
N2 C1 N1 112.6(12) . . ?
N2 C1 C4 124.1(14) . . ?
N1 C1 C4 123.2(14) . . ?
C3 C2 N1 108.9(14) . . ?
C2 C3 N2 109.1(13) . . ?
N3 C6 C6 105.9(6) . 6_566 ?
N4 C8 N4 135(3) 16 . ?
N4 C8 C7 50.3(13) . . ?
N4 C8 C7 97.5(18) 16 . ?
N4 C8 C7 97.5(18) . 16 ?
N4 C8 C7 50.3(13) 16 16 ?
N4 C8 C9 91.3(18) 16 . ?
N4 C8 C9 56.5(15) 16 16 ?
N4 C8 C9 91.3(18) . 16 ?
N4 C8 C9 56.5(15) . . ?
C7 C8 C7 97(2) . 16 ?
C9 C8 C7 42.8(15) . 16 ?
C9 C8 C7 79.9(17) . . ?
C9 C8 C7 79.9(17) 16 16 ?
C9 C8 C7 42.8(15) 16 . ?
C9 C8 C9 93(3) 16 . ?
N4 C7 C8 38.2(10) . . ?
C9 C7 N4 100(3) 16 . ?
C9 C7 C8 63(2) 16 . ?
N4 C9 C8 41.2(10) . . ?
C7 C9 N4 113(3) 16 . ?
C7 C9 C8 74(2) 16 . ?

_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 0.058 0.000 0.250 22.9 0.0 ?
2 0.058 0.500 0.750 22.9 0.4 ?
3 0.250 0.192 0.000 22.9 0.0 ?
4 0.250 0.308 0.500 22.9 0.3 ?
5 0.250 0.692 0.000 22.9 0.4 ?
6 0.250 0.808 0.500 22.9 0.0 ?
7 0.442 0.000 0.750 22.9 0.0 ?
8 0.442 0.500 0.250 22.9 0.4 ?
9 0.558 0.000 0.250 22.9 0.4 ?
10 0.558 0.500 0.750 22.9 0.0 ?
11 0.750 0.192 0.500 22.9 0.4 ?
12 0.750 0.308 0.000 22.9 0.0 ?
13 0.750 0.692 0.500 22.9 0.0 ?
14 0.750 0.808 0.000 22.9 0.3 ?
15 0.942 0.000 0.750 22.9 0.4 ?
16 0.942 0.500 0.250 22.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.813
_oxdiff_exptl_absorpt_empirical_full_min 0.292

# start Validation Reply Form

_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: weak diffraction at high angle.
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.51 Ang-1 
RESPONSE: SE: weak diffraction at high angle.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hy_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2115207'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.02(C480 H576 N192 Zn48)'
_chemical_formula_sum            'C10 H12 N4 O0 Zn'
_chemical_formula_weight         253.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8157 0.5450 '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      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   26.5050(3)
_cell_length_b                   26.5050(3)
_cell_length_c                   26.5050(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18620.2(6)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    5629
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.4100
_cell_measurement_theta_min      3.5480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10386
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.559
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  10.00   0.50    1.00    --   -0.78  98.00-160.00   54
  2  ω   -142.00-112.00   0.50    3.00    --  -75.08 -99.00 -90.00   60
  3  ω     54.00 117.00   0.50    3.00    --   73.52-132.00-137.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0249432000
_diffrn_orient_matrix_UB_12      -0.0439289000
_diffrn_orient_matrix_UB_13      -0.0001353000
_diffrn_orient_matrix_UB_21      -0.0348747000
_diffrn_orient_matrix_UB_22      -0.0199649000
_diffrn_orient_matrix_UB_23      0.0307088000
_diffrn_orient_matrix_UB_31      -0.0266725000
_diffrn_orient_matrix_UB_32      -0.0150484000
_diffrn_orient_matrix_UB_33      -0.0401380000
_diffrn_oxdiff_digest_frames     
;
0193c6e93d7a6ebf3af3c565ca686530ad00240d9c8
;
_diffrn_oxdiff_digest_hkl        
;
01bfbf36690bb0068fe2bc0fd9273ac4c7e23d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1568
_reflns_number_total             1770
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.370
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.129
_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)+(0.0634P)²+27.5651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00B(0.5) H00A(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C0AA(0.5)
 H0AA(0.5) H0AB(0.5) H0AC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C007(H00B,H00A)
3.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C0AA(H0AA,H0AB,H0AC)
;
_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
Zn01 Zn 0.33886(2) 0.08886(2) 0.375000 0.01907(17) Uani 1 2 d S T P . .
N002 N 0.38026(6) 0.15173(6) 0.51371(6) 0.0217(4) Uani 1 1 d . . . . .
N003 N 0.36634(6) 0.12552(6) 0.43495(6) 0.0216(4) Uani 1 1 d . . . . .
C004 C 0.36304(8) 0.11440(7) 0.48405(7) 0.0218(4) Uani 1 1 d . . . . .
C005 C 0.38726(8) 0.17314(8) 0.43311(8) 0.0260(4) Uani 1 1 d . . . . .
H005 H 0.394308 0.191804 0.403330 0.031 Uiso 1 1 calc R . . . .
C006 C 0.39603(8) 0.18877(8) 0.48094(8) 0.0263(4) Uani 1 1 d . . . . .
H006 H 0.410655 0.220119 0.490330 0.032 Uiso 1 1 calc R . . . .
C007 C 0.34426(11) 0.06517(9) 0.50363(9) 0.0393(6) Uani 1 1 d . . . . .
H00B H 0.359520 0.037826 0.483275 0.047 Uiso 0.5 1 calc R . . A 2
H00A H 0.356358 0.061086 0.538729 0.047 Uiso 0.5 1 calc R . . A 2
C1 C 0.3854(4) 0.0309(2) 0.5199(3) 0.078(3) Uani 0.5 1 d . . . B 1
H1A H 0.370815 -0.000141 0.533822 0.116 Uiso 0.5 1 calc GR . . B 1
H1B H 0.405824 0.047560 0.545848 0.116 Uiso 0.5 1 calc GR . . B 1
H1C H 0.406731 0.022532 0.490908 0.116 Uiso 0.5 1 calc GR . . B 1
C0AA C 0.2894(3) 0.0586(3) 0.5033(3) 0.0659(18) Uani 0.5 1 d . . . B .
H0AA H 0.280993 0.024671 0.515274 0.099 Uiso 0.5 1 calc GR . . . .
H0AB H 0.276718 0.062993 0.468812 0.099 Uiso 0.5 1 calc GR . . . .
H0AC H 0.273847 0.083758 0.525434 0.099 Uiso 0.5 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N002 2.0123(17) 59_655 ?
Zn01 N002 2.0123(17) 71_566 ?
Zn01 N003 1.9999(17) 37_445 ?
Zn01 N003 1.9999(17) . ?
N002 C004 1.343(2) . ?
N002 C006 1.376(3) . ?
N003 C004 1.337(3) . ?
N003 C005 1.379(3) . ?
C004 C007 1.490(3) . ?
C005 C006 1.354(3) . ?
C007 C1 1.484(8) . ?
C007 C0AA 1.464(8) . ?

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
N002 Zn01 N002 104.49(10) 71_566 59_655 ?
N003 Zn01 N002 112.38(7) 37_445 71_566 ?
N003 Zn01 N002 110.81(7) . 71_566 ?
N003 Zn01 N002 110.81(7) 37_445 59_655 ?
N003 Zn01 N002 112.38(7) . 59_655 ?
N003 Zn01 N003 106.10(10) 37_445 . ?
C004 N002 Zn01 130.31(14) . 56_566 ?
C004 N002 C006 105.04(17) . . ?
C006 N002 Zn01 123.87(14) . 56_566 ?
C004 N003 Zn01 129.96(14) . . ?
C004 N003 C005 105.22(17) . . ?
C005 N003 Zn01 124.26(14) . . ?
N002 C004 C007 123.69(18) . . ?
N003 C004 N002 112.63(17) . . ?
N003 C004 C007 123.64(18) . . ?
C006 C005 N003 108.41(18) . . ?
C005 C006 N002 108.69(18) . . ?
C1 C007 C004 113.1(4) . . ?
C0AA C007 C004 115.7(4) . . ?
C0AA C007 C1 131.2(5) . . ?

_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 0.416 -0.275 -0.955 3064.4 802.0 ?
2 -0.779 -0.128 -0.480 3064.4 802.0 ?
3 0.000 0.250 0.375 7.4 0.0 ?
4 0.000 0.250 0.875 7.4 0.0 ?
5 0.000 0.750 0.125 7.4 0.0 ?
6 0.000 0.750 0.625 7.4 0.0 ?
7 0.125 0.000 0.750 7.4 0.0 ?
8 0.125 0.500 0.250 7.4 0.0 ?
9 0.250 0.125 0.500 7.4 0.0 ?
10 0.250 0.375 0.000 7.4 0.0 ?
11 0.250 0.625 0.500 7.4 0.0 ?
12 0.250 0.875 0.000 7.4 0.0 ?
13 0.375 0.000 0.250 7.4 0.0 ?
14 0.375 0.500 0.750 7.4 0.0 ?
15 0.500 0.250 0.125 7.4 0.0 ?
16 0.500 0.250 0.625 7.4 0.0 ?
17 0.500 0.750 0.375 7.4 0.0 ?
18 0.500 0.750 0.875 7.4 0.0 ?
19 0.625 0.000 0.750 7.4 0.0 ?
20 0.625 0.500 0.250 7.4 0.0 ?
21 0.750 0.125 0.000 7.4 0.0 ?
22 0.750 0.375 0.500 7.4 0.0 ?
23 0.750 0.625 0.000 7.4 0.0 ?
24 0.750 0.875 0.500 7.4 0.0 ?
25 0.875 0.000 0.250 7.4 0.0 ?
26 0.875 0.500 0.750 7.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.479
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_hy_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2115209'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 N4 Zn'
_chemical_formula_sum            'C12 H12 N4 O0 Zn'
_chemical_formula_weight         277.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8157 0.5450 '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           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.5658(2)
_cell_length_b                   16.5658(2)
_cell_length_c                   21.3167(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5849.85(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      59.7130
_cell_measurement_theta_min      2.9330
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10248
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.375
_diffrn_reflns_theta_min         4.641
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  68.00   0.50    1.66    --   72.28 -98.00 154.00  136
  2  ω    -26.00   4.00   0.50    0.42    --   -1.25  98.00 -98.00   60
  3  ω    -16.00  19.00   0.50    0.42    --   -1.25  57.00-180.00   70
  4  ω     40.00  66.00   0.50    0.42    --   -1.25  57.00-180.00   52
  5  ω     84.00 132.00   0.50    1.66    --   72.28 125.00  90.00   96
  6  ω    -59.00  -3.00   0.50    1.66    --  -74.78  43.00  47.00  112
  7  ω   -143.00 -88.00   0.50    1.66    --  -74.78 -99.00  30.00  110
  8  ω   -141.00-114.00   0.50    1.66    --  -74.78 -99.00 -60.00   54
  9  ω   -142.00-116.00   0.50    1.66    --  -74.78 -98.00 154.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0232820000
_diffrn_orient_matrix_UB_12      0.0671383000
_diffrn_orient_matrix_UB_13      -0.0299706000
_diffrn_orient_matrix_UB_21      -0.0693725000
_diffrn_orient_matrix_UB_22      0.0359261000
_diffrn_orient_matrix_UB_23      0.0160709000
_diffrn_orient_matrix_UB_31      0.0342514000
_diffrn_orient_matrix_UB_32      0.0271873000
_diffrn_orient_matrix_UB_33      0.0528551000
_diffrn_oxdiff_digest_frames     
;
0162d00fd40c8c81584dd829ea9adae52e007421bc6
;
_diffrn_oxdiff_digest_hkl        
;
0141270415c372961d5cae9047a39526e1de84
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2785
_reflns_number_total             3237
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.063
_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)+(0.1030P)²+34.3740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C8(H8), C5(H5), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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
Zn01 Zn 0.65806(3) 0.54884(3) 0.64394(2) 0.0281(2) Uani 1 1 d . . . . .
N3 N 0.6892(2) 0.5176(2) 0.72995(15) 0.0350(8) Uani 1 1 d . . . . .
N4 N 0.7327(2) 0.5368(2) 0.82912(15) 0.0376(8) Uani 1 1 d . . . . .
N1 N 0.5401(3) 0.5324(3) 0.6365(2) 0.0534(11) Uani 1 1 d . . . . .
N2 N 0.4079(3) 0.5501(3) 0.6236(2) 0.0543(11) Uani 1 1 d . . . . .
C10 C 0.7175(3) 0.5695(3) 0.77243(17) 0.0352(9) Uani 1 1 d . . . . .
H10 H 0.726267 0.624975 0.763466 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6850(3) 0.4440(3) 0.76132(18) 0.0354(9) Uani 1 1 d . . . . .
C1 C 0.4811(3) 0.5768(3) 0.6178(2) 0.0417(10) Uani 1 1 d . . . . .
H1 H 0.491057 0.628390 0.600005 0.050 Uiso 1 1 calc R . . . .
C9 C 0.7123(3) 0.4563(3) 0.82276(19) 0.0371(9) Uani 1 1 d . . . . .
C8 C 0.7161(3) 0.3909(3) 0.8645(2) 0.0465(11) Uani 1 1 d . . . . .
H8 H 0.736041 0.398797 0.905828 0.056 Uiso 1 1 calc R . . . .
C7 C 0.6910(4) 0.3155(3) 0.8458(3) 0.0519(12) Uani 1 1 d . . . . .
C5 C 0.6594(3) 0.3666(3) 0.7421(2) 0.0469(11) Uani 1 1 d . . . . .
H5 H 0.640972 0.358300 0.700337 0.056 Uiso 1 1 calc R . . . .
C6 C 0.6611(3) 0.3032(3) 0.7836(3) 0.0510(12) Uani 1 1 d . . . . .
C11 C 0.6304(4) 0.2210(3) 0.7635(3) 0.0669(16) Uani 1 1 d . . . . .
H11A H 0.672558 0.180471 0.770413 0.100 Uiso 1 1 calc GR . . . .
H11B H 0.616167 0.222422 0.718907 0.100 Uiso 1 1 calc GR . . . .
H11C H 0.582513 0.206898 0.788237 0.100 Uiso 1 1 calc GR . . . .
C12 C 0.6956(5) 0.2457(4) 0.8901(3) 0.0719(18) Uani 1 1 d . . . . .
H12A H 0.723915 0.262265 0.928407 0.108 Uiso 1 1 calc GR . . . .
H12B H 0.725076 0.201205 0.870237 0.108 Uiso 1 1 calc GR . . . .
H12C H 0.640950 0.227768 0.900829 0.108 Uiso 1 1 calc GR . . . .
C3 C 0.4188(5) 0.4845(6) 0.6638(6) 0.114(4) Uani 1 1 d . . . . .
H3 H 0.377477 0.452146 0.681840 0.136 Uiso 1 1 calc R . . . .
C2 C 0.4976(5) 0.4757(6) 0.6722(5) 0.110(3) Uani 1 1 d . . . . .
H2 H 0.521874 0.436432 0.698748 0.132 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
Zn01 N3 1.973(3) . ?
Zn01 N4 1.986(4) 7_544 ?
Zn01 N1 1.980(4) . ?
Zn01 N2 1.971(5) 12_767 ?
N3 C10 1.333(5) . ?
N3 C4 1.393(5) . ?
N4 C10 1.348(5) . ?
N4 C9 1.382(6) . ?
N1 C1 1.285(6) . ?
N1 C2 1.400(9) . ?
N2 C1 1.298(6) . ?
N2 C3 1.396(9) . ?
C4 C9 1.401(5) . ?
C4 C5 1.411(6) . ?
C9 C8 1.403(6) . ?
C8 C7 1.376(8) . ?
C7 C6 1.430(8) . ?
C7 C12 1.495(7) . ?
C5 C6 1.375(7) . ?
C6 C11 1.515(8) . ?
C3 C2 1.326(11) . ?

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
N3 Zn01 N4 112.44(15) . 7_544 ?
N3 Zn01 N1 107.26(18) . . ?
N1 Zn01 N4 108.79(19) . 7_544 ?
N2 Zn01 N3 108.93(18) 12_767 . ?
N2 Zn01 N4 102.24(18) 12_767 7_544 ?
N2 Zn01 N1 117.3(2) 12_767 . ?
C10 N3 Zn01 123.7(3) . . ?
C10 N3 C4 104.8(3) . . ?
C4 N3 Zn01 131.5(3) . . ?
C10 N4 Zn01 122.8(3) . 8_454 ?
C10 N4 C9 104.7(3) . . ?
C9 N4 Zn01 130.3(3) . 8_454 ?
C1 N1 Zn01 134.2(4) . . ?
C1 N1 C2 99.9(5) . . ?
C2 N1 Zn01 122.9(4) . . ?
C1 N2 Zn01 136.0(4) . 15_566 ?
C1 N2 C3 101.7(5) . . ?
C3 N2 Zn01 120.6(4) . 15_566 ?
N3 C10 N4 114.6(4) . . ?
N3 C4 C9 107.7(4) . . ?
N3 C4 C5 132.1(4) . . ?
C9 C4 C5 120.1(4) . . ?
N1 C1 N2 119.1(5) . . ?
N4 C9 C4 108.1(4) . . ?
N4 C9 C8 132.2(4) . . ?
C4 C9 C8 119.6(4) . . ?
C7 C8 C9 120.3(5) . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 C12 120.3(5) . . ?
C6 C7 C12 119.6(5) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C11 120.5(5) . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 C11 119.8(5) . . ?
C2 C3 N2 107.2(7) . . ?
C3 C2 N1 110.3(7) . . ?

_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 0.000 0.112 0.000 391.1 98.7 ?
2 0.267 0.250 0.250 391.1 98.7 ?
3 0.000 0.250 0.625 14.5 0.0 ?
4 -0.568 0.750 0.750 391.1 98.7 ?
5 0.000 0.750 0.375 14.5 0.0 ?
6 0.500 -0.887 0.500 391.1 98.7 ?
7 0.500 0.250 0.875 14.5 0.0 ?
8 0.500 0.750 0.125 14.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.483
_oxdiff_exptl_absorpt_empirical_full_min 0.301
####################################################################### 
# 
# 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_gs-7-6-3
_database_code_depnum_ccdc_archive 'CCDC 2115208'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N16 Zn4'
_chemical_formula_sum            'C24 H24 N16 Zn4'
_chemical_formula_weight         798.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Zn'
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   22.8159(8)
_cell_length_b                   22.8159(8)
_cell_length_c                   12.9339(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6732.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1710
_cell_measurement_theta_min      2.6730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6346
_diffrn_reflns_point_group_measured_fraction_full 0.710
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        64.974
_diffrn_reflns_theta_max         64.974
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -19.00   1.00    4.71    --  -41.29 -57.00  90.00   91
  2  ω     72.00  97.00   1.00    4.71    --   41.29-125.00 -30.00   25
  3  ω    111.00 178.00   1.00    7.50    --  108.23  77.00 -90.00   67
  4  ω    104.00 133.00   1.00    7.50    --  108.23  77.00-120.00   29
  5  ω    140.00 166.00   1.00    7.50    --  108.23  77.00-120.00   26
  6  ω     28.00  86.00   1.00    7.50    --  108.23 -94.00   0.00   58
  7  ω    123.00 172.00   1.00    7.50    --  108.23  77.00 150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0584313000
_diffrn_orient_matrix_UB_12      0.0237295000
_diffrn_orient_matrix_UB_13      -0.0424176000
_diffrn_orient_matrix_UB_21      0.0280405000
_diffrn_orient_matrix_UB_22      0.0609304000
_diffrn_orient_matrix_UB_23      -0.0142825000
_diffrn_orient_matrix_UB_31      0.0188347000
_diffrn_orient_matrix_UB_32      -0.0170427000
_diffrn_orient_matrix_UB_33      -0.1103546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.355
_reflns_Friedel_fraction_full    0.391
_reflns_Friedel_fraction_max     0.391
_reflns_number_gt                3614
_reflns_number_total             4076
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.633
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.30(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C019, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C019 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C019) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C019(H019), C5(H5)
;
_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
Zn01 Zn 0.60871(5) 0.64325(5) 0.46600(10) 0.0305(3) Uani 1 1 d . . . . .
Zn02 Zn 0.85496(5) 0.40706(5) 0.75367(10) 0.0339(3) Uani 1 1 d . . . . .
Zn03 Zn 1.10636(5) 0.33957(5) 0.66424(9) 0.0299(3) Uani 1 1 d . . . . .
Zn04 Zn 0.71710(6) 0.41144(5) 0.37632(11) 0.0370(3) Uani 1 1 d . . . . .
N005 N 0.8606(3) 0.4928(3) 0.7753(6) 0.0326(18) Uani 1 1 d . . . . .
N006 N 1.1353(3) 0.2696(3) 0.7424(6) 0.0306(17) Uani 1 1 d . . . . .
N007 N 0.6689(3) 0.6328(3) 0.7675(6) 0.0313(17) Uani 1 1 d . . . . .
N009 N 1.1366(3) 0.1980(3) 0.8557(6) 0.0321(17) Uani 1 1 d . . . . .
N00A N 0.8712(3) 0.5880(3) 0.7392(6) 0.0307(17) Uani 1 1 d . . . . .
N00B N 0.5269(4) 0.6642(4) 0.4954(7) 0.0379(19) Uani 1 1 d . . . . .
N00C N 0.6529(3) 0.6460(3) 0.5982(6) 0.0315(18) Uani 1 1 d . . . . .
N00D N 0.9266(3) 0.3729(3) 0.6879(7) 0.0337(18) Uani 1 1 d . . . . .
N00E N 0.7410(4) 0.3812(4) 0.5125(7) 0.042(2) Uani 1 1 d . . . . .
N00F N 0.6547(3) 0.4738(3) 0.3870(7) 0.0362(19) Uani 1 1 d . . . . .
N00G N 1.0184(3) 0.3436(3) 0.6575(7) 0.0343(18) Uani 1 1 d . . . . .
N00H N 0.6163(3) 0.5617(3) 0.4132(7) 0.0362(18) Uani 1 1 d . . . . .
N00I N 0.6870(4) 0.3544(4) 0.2766(8) 0.047(2) Uani 1 1 d . . . . .
N00J N 0.7926(4) 0.3848(4) 0.6563(7) 0.0371(19) Uani 1 1 d . . . . .
C00K C 1.1868(4) 0.2395(4) 0.7302(8) 0.030(2) Uani 1 1 d . . . . .
H00K H 1.216051 0.247870 0.682384 0.036 Uiso 1 1 calc R . . . .
C00L C 1.1874(4) 0.1958(4) 0.7996(7) 0.031(2) Uani 1 1 d . . . . .
H00L H 1.217310 0.168519 0.808084 0.037 Uiso 1 1 calc R . . . .
N00M N 0.6314(4) 0.3390(4) 0.1367(7) 0.043(2) Uani 1 1 d . . . . .
N00N N 0.4535(4) 0.7153(4) 0.5619(9) 0.049(2) Uani 1 1 d . . . . .
C00O C 0.9835(4) 0.3744(4) 0.7188(8) 0.033(2) Uani 1 1 d . . . . .
H00O H 0.996520 0.394807 0.776601 0.040 Uiso 1 1 calc R . . . .
C00P C 0.5083(5) 0.7131(4) 0.5435(8) 0.040(2) Uani 1 1 d . . . . .
H00P H 0.533706 0.743167 0.561943 0.048 Uiso 1 1 calc R . . . .
C00Q C 0.6282(4) 0.6394(4) 0.6942(7) 0.031(2) Uani 1 1 d . . . . .
H00Q H 0.588029 0.639448 0.706731 0.037 Uiso 1 1 calc R . . . .
C00R C 0.7127(4) 0.6446(4) 0.6143(8) 0.033(2) Uani 1 1 d . . . . .
H00R H 0.741536 0.649290 0.564226 0.040 Uiso 1 1 calc R . . . .
C00S C 0.6576(4) 0.5227(4) 0.4391(8) 0.037(2) Uani 1 1 d . . . . .
H00S H 0.685715 0.529761 0.489617 0.044 Uiso 1 1 calc R . . . .
C00T C 0.8724(4) 0.5327(4) 0.7023(8) 0.037(2) Uani 1 1 d . . . . .
H00T H 0.880446 0.523337 0.633815 0.044 Uiso 1 1 calc R . . . .
C00U C 1.1076(4) 0.2433(4) 0.8184(7) 0.033(2) Uani 1 1 d . . . . .
H00U H 1.071331 0.255333 0.843321 0.040 Uiso 1 1 calc R . . . .
C00V C 0.9275(5) 0.3391(5) 0.6019(9) 0.043(3) Uani 1 1 d . . . . .
H00V H 0.894897 0.329189 0.562307 0.051 Uiso 1 1 calc R . . . .
C00W C 0.7217(4) 0.6348(5) 0.7183(8) 0.037(2) Uani 1 1 d . . . . .
H00W H 0.758047 0.630353 0.749821 0.045 Uiso 1 1 calc R . . . .
C00X C 0.6704(4) 0.3735(5) 0.1815(8) 0.040(2) Uani 1 1 d . . . . .
H00X H 0.685039 0.407375 0.150949 0.047 Uiso 1 1 calc R . . . .
C00Y C 0.7273(4) 0.3329(4) 0.5690(9) 0.038(2) Uani 1 1 d . . . . .
H00Y H 0.701635 0.303285 0.549233 0.045 Uiso 1 1 calc R . . . .
C00Z C 0.8516(5) 0.5252(5) 0.8659(9) 0.049(3) Uani 1 1 d . . . . .
H00Z H 0.842893 0.510255 0.931047 0.058 Uiso 1 1 calc R . . . .
C010 C 0.5848(5) 0.5342(5) 0.3386(10) 0.053(3) Uani 1 1 d . . . . .
H010 H 0.552400 0.550048 0.305007 0.063 Uiso 1 1 calc R . . . .
C011 C 0.8578(5) 0.5815(5) 0.8411(8) 0.042(3) Uani 1 1 d . . . . .
H011 H 0.853610 0.612357 0.887414 0.050 Uiso 1 1 calc R . . . .
C012 C 0.6074(5) 0.4806(5) 0.3205(10) 0.047(3) Uani 1 1 d . . . . .
H012 H 0.593950 0.453330 0.272644 0.056 Uiso 1 1 calc R . . . .
C013 C 0.9822(5) 0.3222(5) 0.5829(10) 0.047(3) Uani 1 1 d . . . . .
H013 H 0.993992 0.299232 0.527128 0.056 Uiso 1 1 calc R . . . .
C014 C 0.7805(5) 0.4089(4) 0.5691(9) 0.043(3) Uani 1 1 d . . . . .
H014 H 0.798299 0.443357 0.547225 0.052 Uiso 1 1 calc R . . . .
C015 C 0.7573(4) 0.3354(5) 0.6583(9) 0.044(3) Uani 1 1 d . . . . .
H015 H 0.754815 0.308550 0.712241 0.053 Uiso 1 1 calc R . . . .
C016 C 0.6556(8) 0.3048(5) 0.2904(11) 0.075(5) Uani 1 1 d . . . . .
H016 H 0.657104 0.281488 0.349358 0.090 Uiso 1 1 calc R . . . .
C017 C 0.6223(8) 0.2938(5) 0.2087(11) 0.077(5) Uani 1 1 d . . . . .
H017 H 0.597367 0.261908 0.200512 0.093 Uiso 1 1 calc R . . . .
C019 C 0.4794(8) 0.6328(9) 0.4937(19) 0.107(6) Uani 1 1 d . U . . .
H019 H 0.476046 0.597186 0.459230 0.128 Uiso 1 1 calc R . . . .
C5 C 0.4330(9) 0.6593(9) 0.5508(19) 0.102(6) Uani 1 1 d . U . . .
H5 H 0.398083 0.642873 0.574253 0.123 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
Zn01 N009 2.000(8) 5_454 ?
Zn01 N00B 1.964(8) . ?
Zn01 N00C 1.986(8) . ?
Zn01 N00H 1.990(8) . ?
Zn02 N005 1.980(8) . ?
Zn02 N00D 2.000(8) . ?
Zn02 N00J 1.967(8) . ?
Zn02 N00M 1.966(9) 4_565 ?
Zn03 N006 2.002(7) . ?
Zn03 N007 2.001(8) 4_564 ?
Zn03 N00A 1.984(8) 6_654 ?
Zn03 N00G 2.010(8) . ?
Zn04 N00E 1.969(9) . ?
Zn04 N00F 2.017(7) . ?
Zn04 N00I 1.957(9) . ?
Zn04 N00N 2.000(9) 7_644 ?
N005 C00T 1.339(13) . ?
N005 C00Z 1.401(14) . ?
N006 C00K 1.370(12) . ?
N006 C00U 1.314(12) . ?
N007 C00Q 1.336(12) . ?
N007 C00W 1.363(13) . ?
N009 C00L 1.369(12) . ?
N009 C00U 1.318(12) . ?
N00A C00T 1.348(13) . ?
N00A C011 1.361(14) . ?
N00B C00P 1.346(13) . ?
N00B C019 1.30(2) . ?
N00C C00Q 1.372(12) . ?
N00C C00R 1.380(12) . ?
N00D C00O 1.359(12) . ?
N00D C00V 1.355(14) . ?
N00E C00Y 1.358(14) . ?
N00E C014 1.321(14) . ?
N00F C00S 1.305(13) . ?
N00F C012 1.388(14) . ?
N00G C00O 1.325(13) . ?
N00G C013 1.361(14) . ?
N00H C00S 1.338(12) . ?
N00H C010 1.356(14) . ?
N00I C00X 1.359(15) . ?
N00I C016 1.351(16) . ?
N00J C014 1.285(14) . ?
N00J C015 1.386(13) . ?
C00K C00L 1.342(14) . ?
N00M C00X 1.322(14) . ?
N00M C017 1.404(15) . ?
N00N C00P 1.273(14) . ?
N00N C5 1.37(2) . ?
C00R C00W 1.378(14) . ?
C00V C013 1.331(16) . ?
C00Y C015 1.345(15) . ?
C00Z C011 1.331(16) . ?
C010 C012 1.350(15) . ?
C016 C017 1.325(18) . ?
C019 C5 1.43(3) . ?

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
N00B Zn01 N009 106.8(3) . 5_454 ?
N00B Zn01 N00C 107.9(4) . . ?
N00B Zn01 N00H 112.1(3) . . ?
N00C Zn01 N009 115.7(3) . 5_454 ?
N00C Zn01 N00H 106.3(3) . . ?
N00H Zn01 N009 108.2(3) . 5_454 ?
N005 Zn02 N00D 113.1(3) . . ?
N00J Zn02 N005 113.1(3) . . ?
N00J Zn02 N00D 102.6(3) . . ?
N00M Zn02 N005 109.2(4) 4_565 . ?
N00M Zn02 N00D 110.5(3) 4_565 . ?
N00M Zn02 N00J 108.1(4) 4_565 . ?
N006 Zn03 N00G 112.8(3) . . ?
N007 Zn03 N006 107.6(3) 4_564 . ?
N007 Zn03 N00G 105.3(3) 4_564 . ?
N00A Zn03 N006 109.5(3) 6_654 . ?
N00A Zn03 N007 117.8(3) 6_654 4_564 ?
N00A Zn03 N00G 103.9(3) 6_654 . ?
N00E Zn04 N00F 112.4(4) . . ?
N00E Zn04 N00N 109.1(4) . 7_644 ?
N00I Zn04 N00E 117.0(4) . . ?
N00I Zn04 N00F 105.5(4) . . ?
N00I Zn04 N00N 108.4(4) . 7_644 ?
N00N Zn04 N00F 103.6(4) 7_644 . ?
C00T N005 Zn02 125.8(7) . . ?
C00T N005 C00Z 105.1(8) . . ?
C00Z N005 Zn02 129.1(7) . . ?
C00K N006 Zn03 128.6(6) . . ?
C00U N006 Zn03 125.8(7) . . ?
C00U N006 C00K 105.6(8) . . ?
C00Q N007 Zn03 129.7(7) . 3_645 ?
C00Q N007 C00W 106.2(8) . . ?
C00W N007 Zn03 122.6(6) . 3_645 ?
C00L N009 Zn01 128.6(6) . 5_545 ?
C00U N009 Zn01 126.2(7) . 5_545 ?
C00U N009 C00L 105.1(8) . . ?
C00T N00A Zn03 127.0(7) . 6_654 ?
C00T N00A C011 104.2(8) . . ?
C011 N00A Zn03 128.5(7) . 6_654 ?
C00P N00B Zn01 126.2(7) . . ?
C019 N00B Zn01 131.0(10) . . ?
C019 N00B C00P 101.6(11) . . ?
C00Q N00C Zn01 124.5(6) . . ?
C00Q N00C C00R 105.5(8) . . ?
C00R N00C Zn01 129.1(7) . . ?
C00O N00D Zn02 130.3(7) . . ?
C00V N00D Zn02 125.7(7) . . ?
C00V N00D C00O 103.9(9) . . ?
C00Y N00E Zn04 134.6(7) . . ?
C014 N00E Zn04 121.1(8) . . ?
C014 N00E C00Y 104.3(9) . . ?
C00S N00F Zn04 127.1(7) . . ?
C00S N00F C012 105.3(8) . . ?
C012 N00F Zn04 125.8(7) . . ?
C00O N00G Zn03 126.8(7) . . ?
C00O N00G C013 104.5(8) . . ?
C013 N00G Zn03 128.3(7) . . ?
C00S N00H Zn01 126.7(7) . . ?
C00S N00H C010 104.1(8) . . ?
C010 N00H Zn01 129.0(7) . . ?
C00X N00I Zn04 118.7(7) . . ?
C016 N00I Zn04 131.0(10) . . ?
C016 N00I C00X 103.9(10) . . ?
C014 N00J Zn02 127.4(8) . . ?
C014 N00J C015 103.8(9) . . ?
C015 N00J Zn02 128.2(7) . . ?
C00L C00K N006 107.7(8) . . ?
C00K C00L N009 108.6(8) . . ?
C00X N00M Zn02 125.0(7) . 3_644 ?
C00X N00M C017 104.3(9) . . ?
C017 N00M Zn02 130.6(8) . 3_644 ?
C00P N00N Zn04 125.4(8) . 8_464 ?
C00P N00N C5 106.3(11) . . ?
C5 N00N Zn04 126.8(10) . 8_464 ?
N00G C00O N00D 112.7(9) . . ?
N00N C00P N00B 115.4(9) . . ?
N007 C00Q N00C 111.6(8) . . ?
C00W C00R N00C 107.4(9) . . ?
N00F C00S N00H 113.8(9) . . ?
N005 C00T N00A 112.5(9) . . ?
N006 C00U N009 113.0(9) . . ?
C013 C00V N00D 109.3(10) . . ?
N007 C00W C00R 109.2(8) . . ?
N00M C00X N00I 113.1(9) . . ?
C015 C00Y N00E 108.1(9) . . ?
C011 C00Z N005 106.9(10) . . ?
C012 C010 N00H 109.8(10) . . ?
C00Z C011 N00A 111.3(10) . . ?
C010 C012 N00F 106.9(9) . . ?
C00V C013 N00G 109.5(10) . . ?
N00J C014 N00E 115.4(10) . . ?
C00Y C015 N00J 108.3(10) . . ?
C017 C016 N00I 110.9(11) . . ?
C016 C017 N00M 107.8(10) . . ?
N00B C019 C5 112.2(17) . . ?
N00N C5 C019 101.2(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_hy_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2115210'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 N12 Zn3'
_chemical_formula_sum            'C18 H18 N12 Zn3'
_chemical_formula_weight         598.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N Ti'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8157 0.5450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.10730(10)
_cell_length_b                   24.1246(2)
_cell_length_c                   19.8844(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.2080(10)
_cell_angle_gamma                90
_cell_volume                     6697.99(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18613
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.3950
_cell_measurement_theta_min      3.1490
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24524
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.457
_diffrn_reflns_theta_min         3.520
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    110.00 147.00   0.50    0.06    --   73.53 125.00 120.00   74
  2  ω     64.00 109.00   0.50    0.06    --   73.53  50.00 -59.00   90
  3  ω     36.00  72.00   0.50    0.05    --   -0.62  50.00 -59.00   72
  4  ω     23.00  51.00   0.50    0.06    --   73.53 -50.00 154.00   56
  5  ω      7.00  64.00   0.50    0.05    --   -0.62  38.00  30.00  114
  6  ω     -8.00  18.00   0.50    0.05    --   -0.62  50.00 -59.00   52
  7  ω    -79.00  -2.00   0.50    0.06    --  -74.78  50.00 -59.00  154
  8  ω    -90.00 -47.00   0.50    0.06    --  -74.78  57.00 120.00   86
  9  ω    -31.00  -5.00   0.50    0.06    --  -74.78  57.00 120.00   52
 10  ω    -49.00  -8.00   0.50    0.06    --  -74.78  38.00 120.00   82
 11  ω   -148.00 -69.00   0.50    0.06    --  -74.78 -50.00 154.00  158
 12  ω   -148.00 -89.00   0.50    0.06    --  -74.78 -99.00  60.00  118
 13  ω   -148.00 -92.00   0.50    0.06    --  -74.78 -99.00 -90.00  112
 14  ω   -130.00 -79.00   0.50    0.06    --  -74.78-125.00-120.00  102
 15  ω   -122.00 -79.00   0.50    0.06    --  -74.78-125.00 -60.00   86
 16  ω    -24.00   2.00   0.50    0.05    --   -0.62 -50.00 154.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0654047000
_diffrn_orient_matrix_UB_12      0.0232088000
_diffrn_orient_matrix_UB_13      0.0470682000
_diffrn_orient_matrix_UB_21      0.0396524000
_diffrn_orient_matrix_UB_22      0.0253235000
_diffrn_orient_matrix_UB_23      -0.0490492000
_diffrn_orient_matrix_UB_31      -0.0578347000
_diffrn_orient_matrix_UB_32      0.0436035000
_diffrn_orient_matrix_UB_33      0.0034669000
_diffrn_oxdiff_digest_frames     
;
015cf8a26d6948c112cb2fc6f9a3f174b001460955a
;
_diffrn_oxdiff_digest_hkl        
;
01e5cea384c1bb62de584c5b50f85a8711595f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6618
_reflns_number_total             7578
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         2.252
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.071
_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)+(0.0660P)²+10.7602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1201
_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:
 C18(H18), C15(H15), C7(H7), C1(H1), C16(H16), C12(H12), C10(H10), C19(H19),
 C11(H11), C4(H4), C13(H13), C8(H8), C20(H20), C9(H9), C5(H5), C2(H2), C6(H6),
 C3(H3), C17(H17), C14(H14)
;
_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 0.21002(2) 0.37578(2) 0.50102(2) 0.02544(10) Uani 1 1 d . . . . .
Zn2 Zn 0.89348(2) 0.37518(2) 0.86049(2) 0.02665(10) Uani 1 1 d . . . . .
Zn3 Zn 0.53596(2) 0.30696(2) 0.70022(2) 0.02822(10) Uani 1 1 d . . . . .
N8 N 0.72966(14) 0.33011(8) 0.56493(10) 0.0284(4) Uani 1 1 d . . . . .
N5 N 0.49742(14) 0.23072(9) 0.72260(10) 0.0296(4) Uani 1 1 d . . . . .
N7 N 0.62838(15) 0.30199(8) 0.63397(10) 0.0303(4) Uani 1 1 d . . . . .
N10 N 0.08008(14) 0.34586(8) 0.50498(10) 0.0284(4) Uani 1 1 d . . . . .
N6 N 0.44538(14) 0.16293(8) 0.78447(10) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.29301(15) 0.37367(8) 0.59043(10) 0.0308(4) Uani 1 1 d . . . . .
N9 N 0.19320(16) 0.45381(8) 0.46935(11) 0.0327(4) Uani 1 1 d . . . . .
N11 N 0.93393(16) 0.45395(9) 0.85868(11) 0.0352(5) Uani 1 1 d . . . . .
N12 N 0.95795(15) 0.34459(8) 0.94816(10) 0.0302(4) Uani 1 1 d . . . . .
N2 N 0.42015(15) 0.34965(9) 0.66534(10) 0.0326(4) Uani 1 1 d . . . . .
N3 N 0.61577(15) 0.34027(9) 0.78158(10) 0.0334(4) Uani 1 1 d . . . . .
N4 N 0.75322(15) 0.36405(10) 0.84416(11) 0.0365(5) Uani 1 1 d . . . . .
C18 C 0.8823(3) 0.500000 0.86059(18) 0.0332(7) Uani 1 2 d S T P . .
H18 H 0.815520 0.499999 0.863047 0.040 Uiso 1 2 calc RS T P . .
C15 C 0.000000 0.37580(13) 0.500000 0.0289(7) Uani 1 2 d S T P . .
H15 H 0.000000 0.415177 0.500001 0.035 Uiso 1 2 calc RS T P . .
C7 C 0.45882(16) 0.21713(10) 0.77825(12) 0.0300(5) Uani 1 1 d . . . . .
H7 H 0.442675 0.243634 0.810074 0.036 Uiso 1 1 calc R . . . .
C1 C 0.38106(17) 0.35151(10) 0.60035(12) 0.0288(5) Uani 1 1 d . . . . .
H1 H 0.412624 0.338353 0.564352 0.035 Uiso 1 1 calc R . . . .
C16 C 0.04786(18) 0.29155(10) 0.50329(12) 0.0302(5) Uani 1 1 d . . . . .
H16 H 0.087351 0.259496 0.506310 0.036 Uiso 1 1 calc R . . . .
C12 C 0.76613(19) 0.28280(10) 0.59723(13) 0.0322(5) Uani 1 1 d . . . . .
H12 H 0.824570 0.265210 0.591176 0.039 Uiso 1 1 calc R . . . .
C10 C 0.64808(18) 0.33977(10) 0.58911(11) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.607829 0.370573 0.575717 0.034 Uiso 1 1 calc R . . . .
C19 C 1.000000 0.37461(14) 1.000000 0.0301(7) Uani 1 2 d S T P . .
H19 H 1.000001 0.413994 1.000000 0.036 Uiso 1 2 calc RS T P . .
C11 C 0.70418(19) 0.26543(11) 0.63938(13) 0.0345(5) Uani 1 1 d . . . . .
H11 H 0.711854 0.233561 0.667698 0.041 Uiso 1 1 calc R . . . .
C4 C 0.70916(17) 0.34750(11) 0.78359(12) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.741712 0.341486 0.745576 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2113(3) 0.500000 0.50467(18) 0.0366(8) Uani 1 2 d S T P . .
H13 H 0.235397 0.500000 0.551789 0.044 Uiso 1 2 calc RS T P . .
C8 C 0.5077(2) 0.18093(12) 0.69060(13) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.532401 0.176156 0.648960 0.043 Uiso 1 1 calc R . . . .
C20 C 0.9743(2) 0.29039(11) 0.96837(13) 0.0349(5) Uani 1 1 d . . . . .
H20 H 0.953246 0.258464 0.942501 0.042 Uiso 1 1 calc R . . . .
C9 C 0.47658(19) 0.13977(11) 0.72865(13) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.476454 0.101333 0.718278 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5968(2) 0.35336(16) 0.84555(14) 0.0502(8) Uani 1 1 d . . . . .
H5 H 0.535726 0.352601 0.860380 0.060 Uiso 1 1 calc R . . . .
C2 C 0.2750(2) 0.38709(17) 0.65414(15) 0.0572(9) Uani 1 1 d . . . . .
H2 H 0.217655 0.403358 0.664885 0.069 Uiso 1 1 calc R . . . .
C6 C 0.6806(2) 0.36755(17) 0.88375(15) 0.0562(9) Uani 1 1 d . . . . .
H6 H 0.688139 0.378171 0.930211 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3532(2) 0.37318(17) 0.69985(16) 0.0588(10) Uani 1 1 d . . . . .
H3 H 0.359861 0.378892 0.747561 0.071 Uiso 1 1 calc R . . . .
C17 C 1.0243(2) 0.47228(13) 0.8546(2) 0.0624(10) Uani 1 1 d . . . . .
H17 H 1.078498 0.449395 0.852134 0.075 Uiso 1 1 calc R . . . .
C14 C 0.1640(4) 0.47158(13) 0.40547(17) 0.0784(15) Uani 1 1 d . . . . .
H14 H 0.146345 0.448585 0.366935 0.094 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 N8 1.9941(19) 2_656 ?
Zn1 N10 1.982(2) . ?
Zn1 N1 1.985(2) . ?
Zn1 N9 1.988(2) . ?
Zn2 N6 1.996(2) 8 ?
Zn2 N11 1.986(2) . ?
Zn2 N12 1.990(2) . ?
Zn2 N4 1.977(2) . ?
Zn3 N5 1.987(2) . ?
Zn3 N7 1.985(2) . ?
Zn3 N2 1.972(2) . ?
Zn3 N3 2.003(2) . ?
N8 C12 1.373(3) . ?
N8 C10 1.330(3) . ?
N5 C7 1.342(3) . ?
N5 C8 1.377(3) . ?
N7 C10 1.332(3) . ?
N7 C11 1.378(3) . ?
N10 C15 1.333(3) . ?
N10 C16 1.386(3) . ?
N6 C7 1.329(3) . ?
N6 C9 1.370(3) . ?
N1 C1 1.341(3) . ?
N1 C2 1.366(3) . ?
N9 C13 1.322(3) . ?
N9 C14 1.348(4) . ?
N11 C18 1.332(3) . ?
N11 C17 1.363(4) . ?
N12 C19 1.328(3) . ?
N12 C20 1.377(3) . ?
N2 C1 1.331(3) . ?
N2 C3 1.368(4) . ?
N3 C4 1.324(3) . ?
N3 C5 1.373(3) . ?
N4 C4 1.335(3) . ?
N4 C6 1.381(3) . ?
C16 C16 1.338(5) 2_556 ?
C12 C11 1.360(3) . ?
C8 C9 1.359(4) . ?
C20 C20 1.359(5) 2_757 ?
C5 C6 1.354(4) . ?
C2 C3 1.367(4) . ?
C17 C17 1.337(6) 6_565 ?
C14 C14 1.371(6) 6_565 ?

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
N10 Zn1 N8 107.98(8) . 2_656 ?
N10 Zn1 N1 112.68(9) . . ?
N10 Zn1 N9 106.75(9) . . ?
N1 Zn1 N8 108.80(8) . 2_656 ?
N1 Zn1 N9 109.65(9) . . ?
N9 Zn1 N8 110.97(9) . 2_656 ?
N11 Zn2 N6 106.84(9) . 8 ?
N11 Zn2 N12 105.92(9) . . ?
N12 Zn2 N6 108.75(8) . 8 ?
N4 Zn2 N6 106.25(8) . 8 ?
N4 Zn2 N11 114.23(10) . . ?
N4 Zn2 N12 114.52(9) . . ?
N5 Zn3 N3 109.32(9) . . ?
N7 Zn3 N5 108.62(8) . . ?
N7 Zn3 N3 102.33(8) . . ?
N2 Zn3 N5 108.84(9) . . ?
N2 Zn3 N7 112.82(9) . . ?
N2 Zn3 N3 114.63(9) . . ?
C12 N8 Zn1 126.89(16) . 2_656 ?
C10 N8 Zn1 127.85(17) . 2_656 ?
C10 N8 C12 105.21(19) . . ?
C7 N5 Zn3 124.56(17) . . ?
C7 N5 C8 104.5(2) . . ?
C8 N5 Zn3 130.85(17) . . ?
C10 N7 Zn3 128.51(17) . . ?
C10 N7 C11 104.8(2) . . ?
C11 N7 Zn3 124.24(16) . . ?
C15 N10 Zn1 125.36(17) . . ?
C15 N10 C16 103.8(2) . . ?
C16 N10 Zn1 130.20(16) . . ?
C7 N6 Zn2 126.61(16) . 8_455 ?
C7 N6 C9 105.0(2) . . ?
C9 N6 Zn2 128.37(18) . 8_455 ?
C1 N1 Zn1 123.89(16) . . ?
C1 N1 C2 104.4(2) . . ?
C2 N1 Zn1 131.32(19) . . ?
C13 N9 Zn1 128.63(19) . . ?
C13 N9 C14 104.0(2) . . ?
C14 N9 Zn1 127.30(18) . . ?
C18 N11 Zn2 129.6(2) . . ?
C18 N11 C17 104.6(2) . . ?
C17 N11 Zn2 125.82(19) . . ?
C19 N12 Zn2 125.11(18) . . ?
C19 N12 C20 104.7(2) . . ?
C20 N12 Zn2 130.11(16) . . ?
C1 N2 Zn3 124.52(17) . . ?
C1 N2 C3 104.6(2) . . ?
C3 N2 Zn3 129.6(2) . . ?
C4 N3 Zn3 121.31(16) . . ?
C4 N3 C5 105.4(2) . . ?
C5 N3 Zn3 132.77(18) . . ?
C4 N4 Zn2 120.99(17) . . ?
C4 N4 C6 104.2(2) . . ?
C6 N4 Zn2 134.80(18) . . ?
N11 C18 N11 113.0(3) . 6_565 ?
N10 C15 N10 114.4(3) 2_556 . ?
N6 C7 N5 113.4(2) . . ?
N2 C1 N1 113.8(2) . . ?
C16 C16 N10 108.99(13) 2_556 . ?
C11 C12 N8 108.3(2) . . ?
N8 C10 N7 113.3(2) . . ?
N12 C19 N12 113.9(3) 2_757 . ?
C12 C11 N7 108.3(2) . . ?
N3 C4 N4 113.6(2) . . ?
N9 C13 N9 114.8(3) 6_565 . ?
C9 C8 N5 108.4(2) . . ?
C20 C20 N12 108.36(13) 2_757 . ?
C8 C9 N6 108.7(2) . . ?
C6 C5 N3 107.9(2) . . ?
N1 C2 C3 108.6(3) . . ?
C5 C6 N4 108.9(2) . . ?
N2 C3 C2 108.5(3) . . ?
C17 C17 N11 108.93(16) 6_565 . ?
N9 C14 C14 108.54(16) . 6_565 ?

_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 -0.627 -0.781 -0.653 2752.6 638.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.693
