# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_zn7
_database_code_depnum_ccdc_archive 'CCDC 2020712'
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H78 N6 O18 Zn7, 2(N1 O3)'
_chemical_formula_sum            'C60 H78 N8 O24 Zn7'
_chemical_formula_weight         1752.89
_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 0.0181 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'
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           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 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, -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'

_cell_length_a                   14.0680(2)
_cell_length_b                   14.0680(2)
_cell_length_c                   23.3614(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4004.00(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4620
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.031
_diffrn_reflns_theta_min         3.628
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  63.00   0.50    0.05    --   43.05 -57.00-120.00  114
  2  ω     30.00  93.00   0.50    0.05    --   43.05-121.00 -88.00  126
  3  ω     36.00 106.00   0.50    0.18    --  109.88 -94.00 -90.00  140
  4  ω     54.00 117.00   0.50    0.18    --  109.88-153.00 112.00  126
  5  ω     45.00  94.00   0.50    0.18    --  109.88-102.00 169.00   98
  6  ω    107.00 173.00   0.50    0.18    --  109.88  61.00  90.00  132
  7  ω     96.00 176.00   0.50    0.18    --  109.88 125.00 -60.00  160
  8  ω    -79.00 -54.00   0.50    0.18    --  -90.25 121.00  -5.00   50
  9  ω   -100.00 -38.00   0.50    0.05    --  -43.05-178.00 -30.00  124
 10  ω   -120.00 -74.00   0.50    0.18    --  -90.25 -73.00 153.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0807135000
_diffrn_orient_matrix_UB_12      0.0002833000
_diffrn_orient_matrix_UB_13      -0.0444323000
_diffrn_orient_matrix_UB_21      -0.0824072000
_diffrn_orient_matrix_UB_22      -0.0187925000
_diffrn_orient_matrix_UB_23      0.0481579000
_diffrn_orient_matrix_UB_31      0.0517522000
_diffrn_orient_matrix_UB_32      0.1251073000
_diffrn_orient_matrix_UB_33      0.0073240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2482
_reflns_number_total             2758
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.088
_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)+(0.1128P)²+3.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1750
_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. Rigid bond restraints
 C10, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.000000 1.000000 0.500000 0.0415(3) Uani 1 6 d S T P . .
Zn2 Zn 0.74518(4) 0.85024(4) 0.48891(2) 0.0464(2) Uani 1 1 d . . . . .
O1 O 0.5989(2) 0.7509(2) 0.55691(14) 0.0633(7) Uani 1 1 d . . . . .
O2 O 0.7175(2) 0.9589(2) 0.53445(11) 0.0499(6) Uani 1 1 d . . . . .
O3 O 0.86552(19) 0.9938(2) 0.45510(10) 0.0466(5) Uani 1 1 d . U . . .
N1 N 0.7966(3) 1.1780(3) 0.57123(16) 0.0615(9) Uani 1 1 d . . . . .
C1 C 0.5046(4) 0.6450(4) 0.5487(3) 0.0855(16) Uani 1 1 d . . . . .
H1A H 0.440329 0.652073 0.545680 0.128 Uiso 1 1 calc R U . . .
H1B H 0.496811 0.598792 0.580687 0.128 Uiso 1 1 calc R U . . .
H1C H 0.513139 0.612896 0.514221 0.128 Uiso 1 1 calc R U . . .
C2 C 0.5897(3) 0.8220(3) 0.59493(18) 0.0531(9) Uani 1 1 d . . . . .
C3 C 0.5247(4) 0.7893(4) 0.6432(2) 0.0664(11) Uani 1 1 d . . . . .
H3 H 0.481869 0.714980 0.651713 0.080 Uiso 1 1 calc R U . . .
C4 C 0.5231(4) 0.8663(4) 0.67881(19) 0.0722(12) Uani 1 1 d . . . . .
H4 H 0.478637 0.844166 0.711151 0.087 Uiso 1 1 calc R U . . .
C5 C 0.5873(4) 0.9758(4) 0.66653(18) 0.0666(11) Uani 1 1 d . . . . .
H5 H 0.585493 1.027592 0.690538 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6563(3) 1.0110(3) 0.61788(16) 0.0528(8) Uani 1 1 d . . . . .
C7 C 0.6576(3) 0.9340(3) 0.58091(15) 0.0462(7) Uani 1 1 d . . . . .
C8 C 0.7228(4) 1.1284(4) 0.60936(18) 0.0602(10) Uani 1 1 d . . . . .
H8 H 0.710428 1.172470 0.634389 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8558(6) 1.2981(4) 0.5722(3) 0.103(2) Uani 1 1 d . . . . .
H9A H 0.932773 1.324685 0.577545 0.155 Uiso 1 1 calc R U . . .
H9B H 0.828973 1.323053 0.603165 0.155 Uiso 1 1 calc R U . . .
H9C H 0.844686 1.325213 0.536651 0.155 Uiso 1 1 calc R U . . .
C10 C 0.8636(6) 1.0065(6) 0.3929(2) 0.0940(18) Uani 1 1 d . U . . .
H10A H 0.922075 1.077652 0.381967 0.141 Uiso 1 1 calc R U . . .
H10B H 0.794536 0.999113 0.381862 0.141 Uiso 1 1 calc R U . . .
H10C H 0.872969 0.950894 0.374266 0.141 Uiso 1 1 calc R U . . .
O4 O 0.3521(5) 0.7627(5) 0.7960(3) 0.141(2) Uani 1 1 d . . . . .
N2 N 0.333333 0.666667 0.7980(3) 0.0746(18) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 3.1311(4) 2_765 ?
Zn1 Zn2 3.1311(4) . ?
Zn1 Zn2 3.1311(4) 8_566 ?
Zn1 Zn2 3.1312(4) 3_675 ?
Zn1 Zn2 3.1311(4) 7_776 ?
Zn1 Zn2 3.1312(4) 9_656 ?
Zn1 O3 2.126(2) 8_566 ?
Zn1 O3 2.126(2) 9_656 ?
Zn1 O3 2.126(2) 2_765 ?
Zn1 O3 2.127(2) 7_776 ?
Zn1 O3 2.126(2) 3_675 ?
Zn1 O3 2.126(2) . ?
Zn2 O1 2.416(3) . ?
Zn2 O2 2.043(2) 9_656 ?
Zn2 O2 2.052(2) . ?
Zn2 O3 2.037(2) . ?
Zn2 O3 2.131(2) 9_656 ?
Zn2 N1 2.091(3) 9_656 ?
O1 C1 1.428(5) . ?
O1 C2 1.392(5) . ?
O2 C7 1.310(4) . ?
O3 C10 1.465(5) . ?
N1 C8 1.278(5) . ?
N1 C9 1.462(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.378(6) . ?
C2 C7 1.414(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(5) . ?
C6 C7 1.393(5) . ?
C6 C8 1.448(6) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O4 N2 1.241(6) . ?

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
Zn2 Zn1 Zn2 180.0 2_765 8_566 ?
Zn2 Zn1 Zn2 119.321(2) 7_776 9_656 ?
Zn2 Zn1 Zn2 60.679(3) 7_776 3_675 ?
Zn2 Zn1 Zn2 60.678(3) . 9_656 ?
Zn2 Zn1 Zn2 60.677(3) 8_566 3_675 ?
Zn2 Zn1 Zn2 119.322(3) . 3_675 ?
Zn2 Zn1 Zn2 60.676(3) 2_765 7_776 ?
Zn2 Zn1 Zn2 119.323(3) 2_765 . ?
Zn2 Zn1 Zn2 119.324(3) 8_566 7_776 ?
Zn2 Zn1 Zn2 119.323(3) 2_765 3_675 ?
Zn2 Zn1 Zn2 180.0 . 7_776 ?
Zn2 Zn1 Zn2 60.677(3) 8_566 . ?
Zn2 Zn1 Zn2 60.677(3) 2_765 9_656 ?
Zn2 Zn1 Zn2 180.0 9_656 3_675 ?
Zn2 Zn1 Zn2 119.323(3) 8_566 9_656 ?
O3 Zn1 Zn2 139.83(7) . 7_776 ?
O3 Zn1 Zn2 95.33(7) 8_566 . ?
O3 Zn1 Zn2 84.67(7) . 3_675 ?
O3 Zn1 Zn2 137.28(6) 9_656 7_776 ?
O3 Zn1 Zn2 42.72(6) . 8_566 ?
O3 Zn1 Zn2 42.72(6) 3_675 7_776 ?
O3 Zn1 Zn2 95.33(7) 3_675 8_566 ?
O3 Zn1 Zn2 84.67(7) 9_656 8_566 ?
O3 Zn1 Zn2 40.17(7) 9_656 9_656 ?
O3 Zn1 Zn2 137.28(6) 2_765 3_675 ?
O3 Zn1 Zn2 137.28(6) . 2_765 ?
O3 Zn1 Zn2 139.83(7) 9_656 3_675 ?
O3 Zn1 Zn2 84.67(7) 8_566 7_776 ?
O3 Zn1 Zn2 95.34(7) 7_776 3_675 ?
O3 Zn1 Zn2 137.28(6) 7_776 8_566 ?
O3 Zn1 Zn2 84.67(7) 2_765 . ?
O3 Zn1 Zn2 40.17(7) . . ?
O3 Zn1 Zn2 84.66(7) 7_776 9_656 ?
O3 Zn1 Zn2 139.83(7) 8_566 2_765 ?
O3 Zn1 Zn2 40.17(7) 7_776 7_776 ?
O3 Zn1 Zn2 42.72(6) 8_566 3_675 ?
O3 Zn1 Zn2 95.33(7) 9_656 2_765 ?
O3 Zn1 Zn2 42.72(6) 9_656 . ?
O3 Zn1 Zn2 84.67(7) 3_675 2_765 ?
O3 Zn1 Zn2 40.17(7) 8_566 8_566 ?
O3 Zn1 Zn2 42.72(6) 7_776 2_765 ?
O3 Zn1 Zn2 137.28(6) 3_675 . ?
O3 Zn1 Zn2 137.28(6) 8_566 9_656 ?
O3 Zn1 Zn2 40.17(7) 3_675 3_675 ?
O3 Zn1 Zn2 42.72(6) 2_765 9_656 ?
O3 Zn1 Zn2 139.83(7) 7_776 . ?
O3 Zn1 Zn2 95.33(7) . 9_656 ?
O3 Zn1 Zn2 139.83(7) 3_675 9_656 ?
O3 Zn1 Zn2 95.33(7) 2_765 7_776 ?
O3 Zn1 Zn2 40.17(7) 2_765 2_765 ?
O3 Zn1 Zn2 139.83(7) 2_765 8_566 ?
O3 Zn1 O3 82.24(8) . 9_656 ?
O3 Zn1 O3 82.24(8) 3_675 7_776 ?
O3 Zn1 O3 82.24(8) 2_765 7_776 ?
O3 Zn1 O3 97.76(8) 9_656 7_776 ?
O3 Zn1 O3 97.76(8) 8_566 7_776 ?
O3 Zn1 O3 97.76(8) 2_765 . ?
O3 Zn1 O3 97.76(8) . 3_675 ?
O3 Zn1 O3 82.24(8) 8_566 3_675 ?
O3 Zn1 O3 82.24(8) 8_566 . ?
O3 Zn1 O3 82.24(8) 2_765 9_656 ?
O3 Zn1 O3 97.76(8) 8_566 9_656 ?
O3 Zn1 O3 97.76(8) 2_765 3_675 ?
O3 Zn1 O3 180.0 8_566 2_765 ?
O3 Zn1 O3 180.0 . 7_776 ?
O3 Zn1 O3 180.00(13) 9_656 3_675 ?
O1 Zn2 Zn1 133.82(8) . . ?
O2 Zn2 Zn1 92.22(7) 9_656 . ?
O2 Zn2 Zn1 92.03(7) . . ?
O2 Zn2 O1 70.50(10) . . ?
O2 Zn2 O1 95.07(11) 9_656 . ?
O2 Zn2 O2 163.26(6) 9_656 . ?
O2 Zn2 O3 93.81(10) . 9_656 ?
O2 Zn2 O3 78.56(9) 9_656 9_656 ?
O2 Zn2 N1 99.94(13) . 9_656 ?
O2 Zn2 N1 86.69(12) 9_656 9_656 ?
O3 Zn2 Zn1 42.60(6) 9_656 . ?
O3 Zn2 Zn1 42.32(6) . . ?
O3 Zn2 O1 150.91(10) . . ?
O3 Zn2 O1 94.69(11) 9_656 . ?
O3 Zn2 O2 113.06(10) . 9_656 ?
O3 Zn2 O2 80.54(9) . . ?
O3 Zn2 O3 84.25(12) . 9_656 ?
O3 Zn2 N1 103.48(13) . 9_656 ?
N1 Zn2 Zn1 141.32(12) 9_656 . ?
N1 Zn2 O1 84.68(14) 9_656 . ?
N1 Zn2 O3 165.13(12) 9_656 9_656 ?
C1 O1 Zn2 126.4(3) . . ?
C2 O1 Zn2 111.2(2) . . ?
C2 O1 C1 117.6(3) . . ?
Zn2 O2 Zn2 101.14(10) 8_566 . ?
C7 O2 Zn2 129.2(2) . 8_566 ?
C7 O2 Zn2 124.6(2) . . ?
Zn1 O3 Zn2 94.68(9) . 8_566 ?
Zn2 O3 Zn1 97.51(10) . . ?
Zn2 O3 Zn2 98.69(9) . 8_566 ?
C10 O3 Zn1 123.6(3) . . ?
C10 O3 Zn2 120.3(3) . 8_566 ?
C10 O3 Zn2 116.6(3) . . ?
C8 N1 Zn2 126.4(3) . 8_566 ?
C8 N1 C9 117.3(4) . . ?
C9 N1 Zn2 116.1(3) . 8_566 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 113.6(3) . . ?
C3 C2 O1 124.5(4) . . ?
C3 C2 C7 121.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C8 116.7(4) . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 C8 123.3(3) . . ?
O2 C7 C2 118.4(3) . . ?
O2 C7 C6 124.3(4) . . ?
C6 C7 C2 117.3(3) . . ?
N1 C8 C6 127.2(4) . . ?
N1 C8 H8 116.4 . . ?
C6 C8 H8 116.4 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 N2 O4 119.86(6) 2_665 3_565 ?
O4 N2 O4 119.86(6) . 2_665 ?
O4 N2 O4 119.86(7) . 3_565 ?

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
Zn2 O1 C2 C3 -170.4(4) . . . . ?
Zn2 O1 C2 C7 7.2(4) . . . . ?
Zn2 O2 C7 C2 -163.0(3) 8_566 . . . ?
Zn2 O2 C7 C2 -13.2(5) . . . . ?
Zn2 O2 C7 C6 166.7(3) . . . . ?
Zn2 O2 C7 C6 16.9(5) 8_566 . . . ?
Zn2 N1 C8 C6 -3.2(7) 8_566 . . . ?
O1 C2 C3 C4 178.5(4) . . . . ?
O1 C2 C7 O2 2.0(5) . . . . ?
O1 C2 C7 C6 -177.8(3) . . . . ?
C1 O1 C2 C3 32.4(7) . . . . ?
C1 O1 C2 C7 -150.1(5) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C2 C7 O2 179.6(4) . . . . ?
C3 C2 C7 C6 -0.2(6) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C4 C5 C6 C8 -178.6(4) . . . . ?
C5 C6 C7 O2 179.0(4) . . . . ?
C5 C6 C7 C2 -1.1(6) . . . . ?
C5 C6 C8 N1 174.0(5) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C7 C6 C8 N1 -6.2(7) . . . . ?
C8 C6 C7 O2 -0.8(6) . . . . ?
C8 C6 C7 C2 179.1(4) . . . . ?
C9 N1 C8 C6 -178.0(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 0.000 0.000 0.250 432.3 115.7 ?
2 0.000 0.000 0.750 432.3 115.6 ?
3 0.333 0.667 0.446 14.5 0.0 ?
4 0.333 0.667 0.946 14.5 0.0 ?
5 0.667 0.333 0.054 14.5 0.5 ?
6 0.667 0.333 0.554 14.5 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 3.039
_oxdiff_exptl_absorpt_empirical_full_min 0.667
