# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Zn(bmtzpy)@C6H6
_database_code_depnum_ccdc_archive 'CCDC 2335583'
loop_
_audit_author_name
_audit_author_address
'Rui-Biao Lin'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H9 N7 Zn, 0.333(C6 H6)'
_chemical_formula_sum            'C13 H11 N7 Zn'
_chemical_formula_weight         330.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+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'

_cell_length_a                   26.4056(9)
_cell_length_b                   26.4056(9)
_cell_length_c                   10.8599(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6557.6(5)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.0410
_cell_measurement_theta_min      3.3270
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_recrystallization_method ?
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6925
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.583
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  33.00   0.50    0.07    --  -44.84  19.00 -60.00   56
  2  ω    -74.00 -30.00   0.50    0.29    -- -100.00  66.00 -16.00   88
  3  ω   -165.00-109.00   0.50    0.29    -- -100.00 -66.00-151.00  112
  4  ω    -61.00   1.00   0.50    0.07    --  -44.84  55.00 154.00  124
  5  ω     36.00 110.00   0.50    0.29    --  105.85-125.00 120.00  148
  6  ω     33.00  81.00   0.50    0.29    --  105.85 -66.00-151.00   96
  7  ω     33.00  58.00   0.50    0.29    --  105.85 -61.00-120.00   50
  8  ω     40.00  65.00   0.50    0.29    --  105.85 -61.00 -60.00   50
  9  ω     33.00  58.00   0.50    0.29    --  105.85 -55.00  11.00   50
 10  ω     33.00  73.00   0.50    0.29    --  105.85 -61.00 150.00   80
 11  ω    116.00 171.00   0.50    0.29    --  105.85  45.00 -90.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0551192000
_diffrn_orient_matrix_UB_12      -0.0607741000
_diffrn_orient_matrix_UB_13      0.0117126000
_diffrn_orient_matrix_UB_21      -0.0260297000
_diffrn_orient_matrix_UB_22      0.0249408000
_diffrn_orient_matrix_UB_23      0.0929132000
_diffrn_orient_matrix_UB_31      -0.0286851000
_diffrn_orient_matrix_UB_32      0.0149914000
_diffrn_orient_matrix_UB_33      -0.1065173000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2282
_reflns_number_total             2874
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.017
_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)+(0.0648P)²+6.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C13-C14 = C16-C17 = C17-C18
 1.37 with sigma of 0.02
 C13-C18
 1.38 with sigma of 0.02
 C14-C15 = C15-C16
 1.36 with sigma of 0.02
 C13-C17
 2.38 with sigma of 0.04
 C14-C16
 2.36 with sigma of 0.04
 C13-C15 = C15-C17 = C16-C18
 2.37 with sigma of 0.04
 C13-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C13
 with sigma of 0.02
 C13-C17 \\sim C13-C15 \\sim C17-C15 \\sim C16-C14 \\sim C16-C18 \\sim C18-C14
 with sigma of 0.04
2. Restrained planarity
 C13, C14, C15, C16, C17, C18
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C13(0.1667) H13(0.1667) C14(0.1667) H14(0.1667) C15(0.1667)
 H15(0.1667) C16(0.1667) H16(0.1667) C17(0.1667) H17(0.1667) C18(0.1667)
 H18(0.1667)
6.a Riding coordinates:
 C10(H10A,H10B,H10C)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C12(H12)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.90838(2) 0.54093(2) 0.23831(3) 0.02266(16) Uani 1 1 d . . . . .
N1 N 0.74312(11) 0.58247(11) 0.5988(2) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.64498(11) 0.58198(11) 0.5654(2) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.77031(12) 0.55571(12) 0.3833(2) 0.0269(5) Uani 1 1 d . . . . .
N4 N 0.84319(12) 0.54143(12) 0.3337(2) 0.0267(5) Uani 1 1 d . . . . .
N5 N 0.59397(11) 0.60603(11) 0.6881(2) 0.0247(5) Uani 1 1 d . . . . .
N6 N 0.85157(12) 0.55836(12) 0.4557(2) 0.0278(5) Uani 1 1 d . . . . .
N7 N 0.63914(11) 0.60916(12) 0.7576(2) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.66794(13) 0.59489(13) 0.6797(3) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.79315(13) 0.58112(14) 0.6008(3) 0.0277(6) Uani 1 1 d . . . . .
C3 C 0.72249(13) 0.59434(14) 0.7021(3) 0.0265(6) Uani 1 1 d . . . . .
C4 C 0.80707(13) 0.56591(13) 0.4801(3) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.59940(13) 0.59039(14) 0.5733(3) 0.0262(6) Uani 1 1 d . . . . .
C6 C 0.82634(15) 0.59329(17) 0.7083(3) 0.0346(7) Uani 1 1 d . . . . .
H6 H 0.862219 0.593089 0.708951 0.042 Uiso 1 1 calc R U . . .
C7 C 0.75276(15) 0.60592(16) 0.8124(3) 0.0352(7) Uani 1 1 d . . . . .
H7 H 0.737958 0.613855 0.885152 0.042 Uiso 1 1 calc R U . . .
C8 C 0.79451(14) 0.53991(14) 0.2946(3) 0.0287(6) Uani 1 1 d . . . . .
C9 C 0.80513(16) 0.60566(18) 0.8141(3) 0.0378(8) Uani 1 1 d . . . . .
H9 H 0.826738 0.614062 0.888540 0.045 Uiso 1 1 calc R U . . .
C10 C 0.56100(18) 0.58389(18) 0.4678(3) 0.0404(8) Uani 1 1 d . . . . .
H10A H 0.576616 0.576475 0.392366 0.061 Uiso 1 1 d R U . . .
H10B H 0.559346 0.619945 0.458306 0.061 Uiso 1 1 d R U . . .
H10C H 0.521576 0.551075 0.483206 0.061 Uiso 1 1 d R U . . .
C11 C 0.77059(17) 0.52144(18) 0.1675(3) 0.0385(8) Uani 1 1 d . . . . .
H11A H 0.729886 0.512671 0.165447 0.058 Uiso 1 1 calc R U . . .
H11B H 0.772293 0.486447 0.144393 0.058 Uiso 1 1 calc R U . . .
H11C H 0.793888 0.553073 0.109453 0.058 Uiso 1 1 calc R U . . .
C13 C 0.614(2) 0.3373(19) 0.669(4) 0.137(12) Uani 0.1667 1 d D U P A -1
H13 H 0.599872 0.307040 0.608821 0.164 Uiso 0.1667 1 calc R U P A -1
C14 C 0.5798(17) 0.3343(17) 0.766(4) 0.138(12) Uani 0.1667 1 d D U P A -1
H14 H 0.541208 0.301969 0.773618 0.165 Uiso 0.1667 1 calc R U P A -1
C15 C 0.6012(19) 0.378(2) 0.852(4) 0.140(12) Uani 0.1667 1 d D U P A -1
H15 H 0.577799 0.375383 0.921104 0.168 Uiso 0.1667 1 calc R U P A -1
C16 C 0.656(2) 0.4260(19) 0.839(4) 0.143(13) Uani 0.1667 1 d D U P A -1
H16 H 0.669558 0.457582 0.896041 0.172 Uiso 0.1667 1 calc R U P A -1
C17 C 0.6916(16) 0.4282(19) 0.745(4) 0.123(11) Uani 0.1667 1 d D U P A -1
H17 H 0.730598 0.459854 0.738661 0.147 Uiso 0.1667 1 calc R U P A -1
C18 C 0.670(2) 0.384(2) 0.658(4) 0.148(12) Uani 0.1667 1 d D U P A -1
H18 H 0.694337 0.386202 0.591337 0.178 Uiso 0.1667 1 calc R U P A -1
C12 C 0.6735(3) 0.3884(3) 0.3340(7) 0.0820(17) Uani 1 1 d . . . . .
H12 H 0.678238 0.426479 0.335973 0.098 Uiso 1 1 calc R 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 N1 2.120(2) 17 ?
Zn1 N2 2.165(2) 17 ?
Zn1 N3 2.193(3) 17 ?
Zn1 N4 2.015(3) . ?
Zn1 N5 2.018(3) 12_656 ?
N1 C2 1.340(4) . ?
N1 C3 1.350(4) . ?
N2 C1 1.349(4) . ?
N2 C5 1.331(4) . ?
N3 C4 1.363(4) . ?
N3 C8 1.333(4) . ?
N4 N6 1.380(3) . ?
N4 C8 1.335(4) . ?
N5 N7 1.379(4) . ?
N5 C5 1.343(4) . ?
N6 C4 1.313(4) . ?
N7 C1 1.312(4) . ?
C1 C3 1.468(4) . ?
C2 C4 1.471(4) . ?
C2 C6 1.397(5) . ?
C3 C7 1.387(4) . ?
C5 C10 1.482(4) . ?
C6 H6 0.9500 . ?
C6 C9 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C9 1.386(5) . ?
C8 C11 1.494(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9801 . ?
C10 H10B 0.9802 . ?
C10 H10C 0.9799 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.373(12) . ?
C13 C18 1.379(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(12) . ?
C18 H18 0.9500 . ?
C12 C12 1.372(6) 17 ?
C12 C12 1.372(6) 18_545 ?
C12 H12 0.9500 . ?

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 Zn1 N2 75.03(9) 17 17 ?
N1 Zn1 N3 75.64(9) 17 17 ?
N2 Zn1 N3 149.01(9) 17 17 ?
N4 Zn1 N1 135.79(10) . 17 ?
N4 Zn1 N2 95.41(10) . 17 ?
N4 Zn1 N3 98.61(10) . 17 ?
N4 Zn1 N5 112.84(10) . 12_656 ?
N5 Zn1 N1 110.92(10) 12_656 17 ?
N5 Zn1 N2 94.64(10) 12_656 17 ?
N5 Zn1 N3 105.00(10) 12_656 17 ?
C2 N1 Zn1 119.55(19) . 18_545 ?
C2 N1 C3 120.7(3) . . ?
C3 N1 Zn1 119.4(2) . 18_545 ?
C1 N2 Zn1 114.5(2) . 18_545 ?
C5 N2 Zn1 140.2(2) . 18_545 ?
C5 N2 C1 103.2(2) . . ?
C4 N3 Zn1 112.25(18) . 18_545 ?
C8 N3 Zn1 145.3(2) . 18_545 ?
C8 N3 C4 102.3(2) . . ?
N6 N4 Zn1 119.76(19) . . ?
C8 N4 Zn1 130.5(2) . . ?
C8 N4 N6 108.1(2) . . ?
N7 N5 Zn1 119.47(18) . 11_566 ?
C5 N5 Zn1 132.4(2) . 11_566 ?
C5 N5 N7 107.7(2) . . ?
C4 N6 N4 103.4(2) . . ?
C1 N7 N5 103.8(2) . . ?
N2 C1 C3 118.0(3) . . ?
N7 C1 N2 114.4(3) . . ?
N7 C1 C3 127.5(3) . . ?
N1 C2 C4 112.2(3) . . ?
N1 C2 C6 121.4(3) . . ?
C6 C2 C4 126.4(3) . . ?
N1 C3 C1 112.1(2) . . ?
N1 C3 C7 120.9(3) . . ?
C7 C3 C1 126.9(3) . . ?
N3 C4 C2 119.4(3) . . ?
N6 C4 N3 114.7(3) . . ?
N6 C4 C2 125.9(3) . . ?
N2 C5 N5 110.8(3) . . ?
N2 C5 C10 123.6(3) . . ?
N5 C5 C10 125.5(3) . . ?
C2 C6 H6 121.1 . . ?
C9 C6 C2 117.7(3) . . ?
C9 C6 H6 121.1 . . ?
C3 C7 H7 120.8 . . ?
C9 C7 C3 118.4(3) . . ?
C9 C7 H7 120.8 . . ?
N3 C8 N4 111.4(3) . . ?
N3 C8 C11 125.4(3) . . ?
N4 C8 C11 123.2(3) . . ?
C6 C9 C7 120.8(3) . . ?
C6 C9 H9 119.6 . . ?
C7 C9 H9 119.6 . . ?
C5 C10 H10A 109.7 . . ?
C5 C10 H10B 109.2 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C18 119.9(16) . . ?
C18 C13 H13 120.1 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(16) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(15) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(15) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(15) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(16) . . ?
C17 C18 H18 119.8 . . ?
C12 C12 C12 119.97(3) 18_545 17 ?
C12 C12 H12 120.0 17 . ?
C12 C12 H12 120.0 18_545 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C2 C4 -8.2(4) 18_545 . . . ?
Zn1 N1 C2 C6 171.7(3) 18_545 . . . ?
Zn1 N1 C3 C1 5.5(4) 18_545 . . . ?
Zn1 N1 C3 C7 -172.8(3) 18_545 . . . ?
Zn1 N2 C1 N7 168.6(2) 18_545 . . . ?
Zn1 N2 C1 C3 -8.6(3) 18_545 . . . ?
Zn1 N2 C5 N5 -163.1(2) 18_545 . . . ?
Zn1 N2 C5 C10 16.1(5) 18_545 . . . ?
Zn1 N3 C4 N6 -176.1(2) 18_545 . . . ?
Zn1 N3 C4 C2 6.8(4) 18_545 . . . ?
Zn1 N3 C8 N4 174.2(3) 18_545 . . . ?
Zn1 N3 C8 C11 -7.0(6) 18_545 . . . ?
Zn1 N4 N6 C4 166.7(2) . . . . ?
Zn1 N4 C8 N3 -164.2(2) . . . . ?
Zn1 N4 C8 C11 17.0(5) . . . . ?
Zn1 N5 N7 C1 -173.6(2) 11_566 . . . ?
Zn1 N5 C5 N2 173.4(2) 11_566 . . . ?
Zn1 N5 C5 C10 -5.8(5) 11_566 . . . ?
N1 C2 C4 N3 0.5(4) . . . . ?
N1 C2 C4 N6 -176.3(3) . . . . ?
N1 C2 C6 C9 1.3(5) . . . . ?
N1 C3 C7 C9 0.7(5) . . . . ?
N2 C1 C3 N1 2.3(4) . . . . ?
N2 C1 C3 C7 -179.6(3) . . . . ?
N4 N6 C4 N3 -0.5(4) . . . . ?
N4 N6 C4 C2 176.4(3) . . . . ?
N5 N7 C1 N2 -0.8(3) . . . . ?
N5 N7 C1 C3 176.1(3) . . . . ?
N6 N4 C8 N3 0.9(4) . . . . ?
N6 N4 C8 C11 -177.9(3) . . . . ?
N7 N5 C5 N2 1.3(4) . . . . ?
N7 N5 C5 C10 -177.8(3) . . . . ?
N7 C1 C3 N1 -174.4(3) . . . . ?
N7 C1 C3 C7 3.7(6) . . . . ?
C1 N2 C5 N5 -1.7(3) . . . . ?
C1 N2 C5 C10 177.5(3) . . . . ?
C1 C3 C7 C9 -177.3(3) . . . . ?
C2 N1 C3 C1 178.8(3) . . . . ?
C2 N1 C3 C7 0.6(5) . . . . ?
C2 C6 C9 C7 -0.1(6) . . . . ?
C3 N1 C2 C4 178.5(3) . . . . ?
C3 N1 C2 C6 -1.6(5) . . . . ?
C3 C7 C9 C6 -0.9(6) . . . . ?
C4 N3 C8 N4 -1.1(3) . . . . ?
C4 N3 C8 C11 177.7(3) . . . . ?
C4 C2 C6 C9 -178.8(3) . . . . ?
C5 N2 C1 N7 1.5(4) . . . . ?
C5 N2 C1 C3 -175.6(3) . . . . ?
C5 N5 N7 C1 -0.3(3) . . . . ?
C6 C2 C4 N3 -179.4(3) . . . . ?
C6 C2 C4 N6 3.8(6) . . . . ?
C8 N3 C4 N6 1.0(4) . . . . ?
C8 N3 C4 C2 -176.1(3) . . . . ?
C8 N4 N6 C4 -0.2(3) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C13 C18 C17 0(5) . . . . ?
C14 C15 C16 C17 -5(5) . . . . ?
C15 C16 C17 C18 4(7) . . . . ?
C16 C17 C18 C13 -2(7) . . . . ?
C18 C13 C14 C15 0(3) . . . . ?

_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# 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_zn(bmtzpy)@g
_database_code_depnum_ccdc_archive 'CCDC 2335584'
loop_
_audit_author_name
_audit_author_address
'Rui-Biao Lin'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H9 N7 Zn'
_chemical_formula_sum            'C11 H9 N7 Zn'
_chemical_formula_weight         304.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+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'

_cell_length_a                   26.3223(7)
_cell_length_b                   26.3223(7)
_cell_length_c                   10.8595(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6516.1(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    150.02(15)
_cell_measurement_theta_max      75.3360
_cell_measurement_theta_min      3.3360
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
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    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2772
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6646
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.448
_diffrn_reflns_theta_min         4.510
_diffrn_ambient_temperature      150.02(15)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -31.00   0.50    0.27    -- -100.00  77.00  90.00   86
  2  ω   -103.00 -78.00   0.50    0.27    -- -100.00  77.00  90.00   50
  3  ω    -80.00 -54.00   0.50    0.27    -- -100.00  72.00  82.00   52
  4  ω    -11.00  20.00   0.50    0.07    --  -44.96  19.00  60.00   62
  5  ω    -53.00 -28.00   0.50    0.27    -- -100.00  61.00-150.00   50
  6  ω    -48.00  13.00   0.50    0.07    --  -44.96  49.00-101.00  122
  7  ω     91.00 178.00   0.50    0.27    --  105.85  45.00  30.00  174
  8  ω     34.00  72.00   0.50    0.27    --  105.85 -61.00 120.00   76
  9  ω     58.00 108.00   0.50    0.27    --  105.85-125.00-120.00  100
 10  ω     33.00  71.00   0.50    0.27    --  105.85 -61.00-120.00   76
 11  ω   -149.00 -76.00   0.50    0.27    -- -100.00 -72.00 -47.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2272
_reflns_number_total             2783
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.038
_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)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 C10(H10A,H10B,H10C)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
1.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45928(2) 0.09249(2) 0.23788(3) 0.03106(14) Uani 1 1 d . . . . .
N1 N 0.41756(10) 0.25731(9) 0.59982(17) 0.0333(4) Uani 1 1 d . . . . .
N2 N 0.45888(10) 0.15772(10) 0.33527(18) 0.0352(5) Uani 1 1 d . . . . .
N3 N 0.39433(10) 0.40691(9) 0.68784(18) 0.0344(5) Uani 1 1 d . . . . .
N4 N 0.44545(10) 0.23043(10) 0.38603(18) 0.0365(5) Uani 1 1 d . . . . .
N5 N 0.41834(10) 0.35580(9) 0.56538(17) 0.0351(5) Uani 1 1 d . . . . .
N6 N 0.44127(11) 0.14842(10) 0.45652(18) 0.0391(5) Uani 1 1 d . . . . .
N7 N 0.39031(10) 0.36130(10) 0.75773(18) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.40478(11) 0.33227(11) 0.6803(2) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.40516(12) 0.27784(12) 0.7021(2) 0.0363(5) Uani 1 1 d . . . . .
C3 C 0.41905(12) 0.20726(12) 0.6021(2) 0.0367(6) Uani 1 1 d . . . . .
C4 C 0.43423(12) 0.19321(11) 0.4824(2) 0.0349(5) Uani 1 1 d . . . . .
C5 C 0.46128(12) 0.20617(12) 0.2969(2) 0.0376(6) Uani 1 1 d . . . . .
C6 C 0.41032(12) 0.40175(12) 0.5751(2) 0.0366(6) Uani 1 1 d . . . . .
C7 C 0.39359(14) 0.24776(13) 0.8126(2) 0.0464(7) Uani 1 1 d . . . . .
H7 H 0.3858 0.2628 0.8852 0.056 Uiso 1 1 calc R U . . .
C8 C 0.40701(14) 0.17409(13) 0.7095(2) 0.0460(7) Uani 1 1 d . . . . .
H8 H 0.4079 0.1385 0.7106 0.055 Uiso 1 1 calc R U . . .
C9 C 0.39366(16) 0.19509(13) 0.8149(2) 0.0500(7) Uani 1 1 d . . . . .
H9 H 0.3845 0.1732 0.8892 0.060 Uiso 1 1 calc R U . . .
C10 C 0.41754(16) 0.44086(15) 0.4693(3) 0.0532(8) Uani 1 1 d . . . . .
H10A H 0.3803 0.4393 0.4516 0.080 Uiso 1 1 d R U . . .
H10B H 0.4302 0.4280 0.3967 0.080 Uiso 1 1 d R U . . .
H10C H 0.4473 0.4812 0.4900 0.080 Uiso 1 1 d R U . . .
C11 C 0.48113(17) 0.23103(15) 0.1708(3) 0.0544(8) Uani 1 1 d . . . . .
H11A H 0.5164 0.2293 0.1489 0.082 Uiso 1 1 calc R U . . .
H11B H 0.4901 0.2719 0.1695 0.082 Uiso 1 1 calc R U . . .
H11C H 0.4499 0.2081 0.1112 0.082 Uiso 1 1 calc R 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 N1 2.123(2) 18_545 ?
Zn1 N2 2.021(2) . ?
Zn1 N3 2.019(2) 11_556 ?
Zn1 N4 2.184(2) 18_545 ?
Zn1 N5 2.167(2) 18_545 ?
N1 Zn1 2.123(2) 17 ?
N1 C2 1.345(3) . ?
N1 C3 1.338(3) . ?
N2 N6 1.377(3) . ?
N2 C5 1.313(4) . ?
N3 Zn1 2.019(2) 12_556 ?
N3 N7 1.379(3) . ?
N3 C6 1.323(3) . ?
N4 Zn1 2.183(2) 17 ?
N4 C4 1.361(3) . ?
N4 C5 1.336(3) . ?
N5 Zn1 2.167(2) 17 ?
N5 C1 1.359(3) . ?
N5 C6 1.332(4) . ?
N6 C4 1.312(3) . ?
N7 C1 1.314(3) . ?
C1 C2 1.457(4) . ?
C2 C7 1.385(4) . ?
C3 C4 1.461(3) . ?
C3 C8 1.395(4) . ?
C5 C11 1.495(4) . ?
C6 C10 1.490(4) . ?
C7 H7 0.9500 . ?
C7 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9796 . ?
C10 H10B 0.9799 . ?
C10 H10C 0.9803 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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 Zn1 N4 75.46(8) 18_545 18_545 ?
N1 Zn1 N5 74.90(8) 18_545 18_545 ?
N2 Zn1 N1 136.71(8) . 18_545 ?
N2 Zn1 N4 98.56(8) . 18_545 ?
N2 Zn1 N5 96.00(8) . 18_545 ?
N3 Zn1 N1 110.27(9) 11_556 18_545 ?
N3 Zn1 N2 112.65(9) 11_556 . ?
N3 Zn1 N4 104.75(9) 11_556 18_545 ?
N3 Zn1 N5 94.89(8) 11_556 18_545 ?
N5 Zn1 N4 148.66(8) 18_545 18_545 ?
C2 N1 Zn1 119.48(17) . 17 ?
C3 N1 Zn1 119.35(16) . 17 ?
C3 N1 C2 120.8(2) . . ?
N6 N2 Zn1 119.59(16) . . ?
C5 N2 Zn1 129.85(17) . . ?
C5 N2 N6 109.0(2) . . ?
N7 N3 Zn1 118.50(15) . 12_556 ?
C6 N3 Zn1 132.91(18) . 12_556 ?
C6 N3 N7 108.0(2) . . ?
C4 N4 Zn1 112.46(16) . 17 ?
C5 N4 Zn1 144.59(18) . 17 ?
C5 N4 C4 102.7(2) . . ?
C1 N5 Zn1 114.29(17) . 17 ?
C6 N5 Zn1 141.33(17) . 17 ?
C6 N5 C1 102.5(2) . . ?
C4 N6 N2 103.4(2) . . ?
C1 N7 N3 103.64(19) . . ?
N5 C1 C2 117.9(2) . . ?
N7 C1 N5 114.1(2) . . ?
N7 C1 C2 127.9(2) . . ?
N1 C2 C1 112.5(2) . . ?
N1 C2 C7 120.9(2) . . ?
C7 C2 C1 126.5(2) . . ?
N1 C3 C4 112.3(2) . . ?
N1 C3 C8 121.5(2) . . ?
C8 C3 C4 126.2(2) . . ?
N4 C4 C3 119.4(2) . . ?
N6 C4 N4 113.9(2) . . ?
N6 C4 C3 126.7(2) . . ?
N2 C5 N4 111.0(2) . . ?
N2 C5 C11 123.6(2) . . ?
N4 C5 C11 125.4(2) . . ?
N3 C6 N5 111.7(2) . . ?
N3 C6 C10 125.4(2) . . ?
N5 C6 C10 122.9(2) . . ?
C2 C7 H7 120.8 . . ?
C2 C7 C9 118.5(2) . . ?
C9 C7 H7 120.8 . . ?
C3 C8 H8 121.2 . . ?
C9 C8 C3 117.6(3) . . ?
C9 C8 H8 121.2 . . ?
C7 C9 C8 120.6(3) . . ?
C7 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C6 C10 H10A 110.0 . . ?
C6 C10 H10B 109.3 . . ?
C6 C10 H10C 109.1 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C2 C1 -5.7(3) 17 . . . ?
Zn1 N1 C2 C7 173.4(2) 17 . . . ?
Zn1 N1 C3 C4 7.5(3) 17 . . . ?
Zn1 N1 C3 C8 -172.4(2) 17 . . . ?
Zn1 N2 N6 C4 -166.97(17) . . . . ?
Zn1 N2 C5 N4 164.53(18) . . . . ?
Zn1 N2 C5 C11 -17.3(4) . . . . ?
Zn1 N3 N7 C1 172.97(17) 12_556 . . . ?
Zn1 N3 C6 N5 -172.19(18) 12_556 . . . ?
Zn1 N3 C6 C10 6.5(4) 12_556 . . . ?
Zn1 N4 C4 N6 175.02(18) 17 . . . ?
Zn1 N4 C4 C3 -8.0(3) 17 . . . ?
Zn1 N4 C5 N2 -172.7(2) 17 . . . ?
Zn1 N4 C5 C11 9.2(5) 17 . . . ?
Zn1 N5 C1 N7 -168.79(18) 17 . . . ?
Zn1 N5 C1 C2 8.5(3) 17 . . . ?
Zn1 N5 C6 N3 163.2(2) 17 . . . ?
Zn1 N5 C6 C10 -15.5(5) 17 . . . ?
N1 C2 C7 C9 -1.5(5) . . . . ?
N1 C3 C4 N4 0.7(4) . . . . ?
N1 C3 C4 N6 177.3(3) . . . . ?
N1 C3 C8 C9 -0.4(5) . . . . ?
N2 N6 C4 N4 0.7(3) . . . . ?
N2 N6 C4 C3 -176.1(3) . . . . ?
N3 N7 C1 N5 0.4(3) . . . . ?
N3 N7 C1 C2 -176.5(3) . . . . ?
N5 C1 C2 N1 -2.1(4) . . . . ?
N5 C1 C2 C7 178.9(3) . . . . ?
N6 N2 C5 N4 -0.7(3) . . . . ?
N6 N2 C5 C11 177.5(3) . . . . ?
N7 N3 C6 N5 -1.1(3) . . . . ?
N7 N3 C6 C10 177.6(3) . . . . ?
N7 C1 C2 N1 174.7(3) . . . . ?
N7 C1 C2 C7 -4.3(5) . . . . ?
C1 N5 C6 N3 1.3(3) . . . . ?
C1 N5 C6 C10 -177.4(3) . . . . ?
C1 C2 C7 C9 177.4(3) . . . . ?
C2 N1 C3 C4 -179.0(2) . . . . ?
C2 N1 C3 C8 1.0(4) . . . . ?
C2 C7 C9 C8 2.1(5) . . . . ?
C3 N1 C2 C1 -179.1(2) . . . . ?
C3 N1 C2 C7 0.0(4) . . . . ?
C3 C8 C9 C7 -1.2(5) . . . . ?
C4 N4 C5 N2 1.0(3) . . . . ?
C4 N4 C5 C11 -177.1(3) . . . . ?
C4 C3 C8 C9 179.7(3) . . . . ?
C5 N2 N6 C4 0.0(3) . . . . ?
C5 N4 C4 N6 -1.0(3) . . . . ?
C5 N4 C4 C3 175.9(2) . . . . ?
C6 N3 N7 C1 0.4(3) . . . . ?
C6 N5 C1 N7 -1.1(3) . . . . ?
C6 N5 C1 C2 176.2(2) . . . . ?
C8 C3 C4 N4 -179.3(3) . . . . ?
C8 C3 C4 N6 -2.7(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 309 electrons were 
found in a volume of 1662Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 324 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.485 553.6 102.6 '6 CH3OH'
2 0.333 0.667 -0.856 553.6 102.6 '6 CH3OH'
3 0.667 0.333 -0.189 553.6 102.6 '6 CH3OH'

_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
;
