# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2243832'
loop_
_audit_author_name
_audit_author_address
'Fan Yang'
;Northwest university
China
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H14 N6 O12 Zn2.5'
_chemical_formula_sum            'C28 H0.50 N6 O12 Zn2.50'
_chemical_formula_weight         776.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.316(3)
_cell_length_b                   13.775(3)
_cell_length_c                   14.849(3)
_cell_angle_alpha                107.422(4)
_cell_angle_beta                 101.816(4)
_cell_angle_gamma                95.038(4)
_cell_volume                     2511.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0606 before and 0.0412 after correction. The Ratio of minimum to maximum transmission is 0.8901. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             763
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13347
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.976
_diffrn_reflns_theta_min         1.773
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5848
_reflns_number_total             9553
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      0.982
_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)+(0.0832P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C30(H30), C45(H45), C46(H46), C52(H52), C56(H56), C70(H70),
 C71(H71), C72(H72), C74(H74), C76(H76), C89(H89)
3.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_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 0.40096(5) 0.50832(4) 0.43215(4) 0.03262(18) Uani 1 1 d . . . . .
Zn2 Zn 0.19901(5) -0.31152(4) 0.14778(4) 0.03568(18) Uani 1 1 d . . . . .
Zn3 Zn 1.0000 0.5000 0.0000 0.0320(2) Uani 1 2 d S T P . .
O3 O 0.3969(3) 0.3557(3) 0.4166(3) 0.0436(9) Uani 1 1 d . . . . .
N2 N 0.1758(4) 0.2976(4) 0.3152(4) 0.0694(17) Uani 1 1 d . . . . .
H2A H 0.1384 0.2407 0.3089 0.083 Uiso 1 1 calc R . . . .
H2B H 0.2314 0.3214 0.3613 0.083 Uiso 1 1 calc R . . . .
O8 O 0.0459(3) -0.3447(3) 0.0981(3) 0.0378(9) Uani 1 1 d . . . . .
O1 O 0.8662(3) 0.4908(3) 0.0507(3) 0.0467(10) Uani 1 1 d . . . . .
O4 O 0.5440(3) 0.3362(3) 0.5074(3) 0.0487(10) Uani 1 1 d . . . . .
N10 N 0.2234(3) 0.5777(3) 0.2061(3) 0.0363(10) Uani 1 1 d . . . . .
O2 O 0.5209(3) 0.4979(3) 0.3634(3) 0.0497(10) Uani 1 1 d . . . . .
N12 N 0.2896(3) 0.5058(3) 0.3183(3) 0.0372(10) Uani 1 1 d . . . . .
O13 O 0.7546(3) 0.3448(3) -0.0260(3) 0.0562(11) Uani 1 1 d . U . . .
O5 O 0.2606(4) -0.1675(3) 0.1985(4) 0.0794(16) Uani 1 1 d . . . . .
O9 O 0.6690(3) 0.4779(3) 0.4556(3) 0.0519(11) Uani 1 1 d . . . . .
N20 N 0.0734(3) 0.4433(3) 0.1151(3) 0.0396(11) Uani 1 1 d . . . . .
C24 C 0.6121(5) 0.4803(4) 0.3762(4) 0.0430(14) Uani 1 1 d . . . . .
C25 C 0.1607(4) 0.4863(4) 0.1868(3) 0.0302(11) Uani 1 1 d . . . . .
N27 N 0.0591(4) 0.3065(4) 0.1830(4) 0.0558(14) Uani 1 1 d . . . . .
C28 C 0.2983(4) 0.5832(4) 0.2840(4) 0.0401(13) Uani 1 1 d . . . . .
H28 H 0.3529 0.6382 0.3119 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2007(4) 0.4410(4) 0.2550(4) 0.0338(12) Uani 1 1 d . . . . .
C30 C 0.0288(4) 0.3560(4) 0.1205(4) 0.0533(17) Uani 1 1 d . . . . .
H30 H -0.0327 0.3248 0.0737 0.064 Uiso 1 1 calc R . . . .
C31 C 0.3059(7) -0.1348(6) 0.2817(7) 0.090(3) Uani 1 1 d . . . . .
C32 C 0.3942(4) 0.1431(4) 0.2993(4) 0.0458(14) Uani 1 1 d . . . . .
C35 C 0.1476(4) 0.3486(4) 0.2539(4) 0.0430(14) Uani 1 1 d . . . . .
C36 C 0.7925(4) 0.4257(4) 0.0466(4) 0.0392(13) Uani 1 1 d . . . . .
C38 C 0.4281(4) 0.1895(4) 0.4013(4) 0.0459(15) Uani 1 1 d . . . . .
C45 C 0.3885(6) 0.0245(5) 0.4228(5) 0.080(2) Uani 1 1 d . . . . .
H45 H 0.3892 -0.0145 0.4642 0.096 Uiso 1 1 calc R . . . .
C46 C 0.4284(6) 0.1289(5) 0.4600(5) 0.079(2) Uani 1 1 d . . . . .
H46 H 0.4561 0.1588 0.5267 0.095 Uiso 1 1 calc R . . . .
C47 C 0.5070(5) 0.3252(5) 0.1846(4) 0.0550(17) Uani 1 1 d . . . . .
C48 C 0.6606(4) 0.4624(5) 0.2909(4) 0.0463(14) Uani 1 1 d . . . . .
C49 C 0.7473(4) 0.4412(4) 0.1329(4) 0.0395(13) Uani 1 1 d . . . . .
C52 C 0.3536(5) 0.0373(4) 0.2636(4) 0.0516(16) Uani 1 1 d . . . . .
H52 H 0.3296 0.0049 0.1968 0.062 Uiso 1 1 calc R . . . .
C56 C 0.6523(5) 0.3811(5) 0.1219(4) 0.0576(17) Uani 1 1 d . . . . .
H56 H 0.6185 0.3340 0.0614 0.069 Uiso 1 1 calc R . . . .
C58 C 0.3486(5) -0.0203(4) 0.3260(5) 0.0611(19) Uani 1 1 d . . . . .
C59 C 0.6082(5) 0.3913(5) 0.2005(5) 0.0645(19) Uani 1 1 d . . . . .
C64 C 0.4023(5) 0.2027(5) 0.2323(4) 0.0536(16) Uani 1 1 d . . . . .
C70 C 0.7969(6) 0.5090(5) 0.2207(5) 0.069(2) Uani 1 1 d . . . . .
H70 H 0.8592 0.5502 0.2281 0.083 Uiso 1 1 calc R . . . .
C71 C 0.3214(5) 0.1933(5) 0.1519(5) 0.0598(17) Uani 1 1 d . . . . .
H71 H 0.2598 0.1480 0.1373 0.072 Uiso 1 1 calc R . . . .
C72 C 0.4945(5) 0.2667(5) 0.2450(5) 0.0580(17) Uani 1 1 d . . . . .
H72 H 0.5503 0.2708 0.2959 0.070 Uiso 1 1 calc R . . . .
C74 C 0.4232(5) 0.3178(6) 0.1088(5) 0.071(2) Uani 1 1 d . . . . .
H74 H 0.4268 0.3568 0.0678 0.085 Uiso 1 1 calc R . . . .
C75 C 0.3359(5) 0.2521(6) 0.0962(5) 0.069(2) Uani 1 1 d . . . . .
C76 C 0.7548(6) 0.5168(6) 0.2994(5) 0.080(2) Uani 1 1 d . . . . .
H76 H 0.7917 0.5606 0.3604 0.095 Uiso 1 1 calc R . . . .
C82 C 0.4603(5) 0.3021(4) 0.4453(4) 0.0383(13) Uani 1 1 d . . . . .
N83 N 0.2485(5) 0.2428(7) 0.0105(5) 0.104(3) Uani 1 1 d . . . . .
O84 O 0.2612(6) 0.2908(7) -0.0446(6) 0.162(3) Uani 1 1 d . . . . .
O87 O 0.1685(5) 0.1848(6) -0.0029(5) 0.155(3) Uani 1 1 d . . . . .
C89 C -0.0062(6) -0.2942(6) 0.1529(6) 0.082(2) Uani 1 1 d . . . . .
H89 H -0.0783 -0.3075 0.1311 0.098 Uiso 1 1 calc R . . . .
O7 O 0.0295(6) -0.2327(7) 0.2280(5) 0.192(5) Uani 1 1 d . . . . .
O6 O 0.3009(6) -0.1819(6) 0.3404(6) 0.154(3) Uani 1 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
Zn1 Zn1 3.0456(13) 2_666 ?
Zn1 O3 2.040(4) . ?
Zn1 O4 2.058(3) 2_666 ?
Zn1 O2 2.058(4) . ?
Zn1 N12 1.996(4) . ?
Zn1 O9 2.040(4) 2_666 ?
Zn2 O8 1.982(4) . ?
Zn2 N10 1.988(4) 1_545 ?
Zn2 O13 1.968(4) 2_655 ?
Zn2 O5 1.934(4) . ?
Zn3 O8 2.148(3) 1_665 ?
Zn3 O8 2.148(3) 2_655 ?
Zn3 O1 2.079(4) . ?
Zn3 O1 2.079(4) 2_765 ?
Zn3 N20 2.176(4) 2_665 ?
Zn3 N20 2.176(4) 1_655 ?
O3 C82 1.261(6) . ?
N2 C35 1.324(7) . ?
O8 Zn3 2.148(3) 1_445 ?
O8 C89 1.267(8) . ?
O1 C36 1.249(6) . ?
O4 Zn1 2.058(3) 2_666 ?
O4 C82 1.241(6) . ?
N10 Zn2 1.987(4) 1_565 ?
N10 C25 1.366(6) . ?
N10 C28 1.340(6) . ?
O2 C24 1.247(7) . ?
N12 C28 1.319(6) . ?
N12 C29 1.393(6) . ?
O13 Zn2 1.968(4) 2_655 ?
O13 C36 1.272(6) . ?
O5 C31 1.186(9) . ?
O9 Zn1 2.040(4) 2_666 ?
O9 C24 1.275(7) . ?
N20 Zn3 2.176(4) 1_455 ?
N20 C25 1.353(6) . ?
N20 C30 1.326(6) . ?
C24 C48 1.502(7) . ?
C25 C29 1.383(7) . ?
N27 C30 1.328(7) . ?
N27 C35 1.357(7) . ?
C29 C35 1.393(6) . ?
C31 C58 1.520(9) . ?
C31 O6 1.242(10) . ?
C32 C38 1.413(8) . ?
C32 C52 1.407(7) . ?
C32 C64 1.479(8) . ?
C36 C49 1.491(7) . ?
C38 C46 1.376(8) . ?
C38 C82 1.476(7) . ?
C45 C46 1.388(8) . ?
C45 C58 1.352(9) . ?
C47 C59 1.493(8) . ?
C47 C72 1.396(8) . ?
C47 C74 1.386(9) . ?
C48 C59 1.399(8) . ?
C48 C76 1.366(8) . ?
C49 C56 1.401(7) . ?
C49 C70 1.348(8) . ?
C52 C58 1.395(9) . ?
C56 C59 1.387(8) . ?
C64 C71 1.401(8) . ?
C64 C72 1.392(8) . ?
C70 C76 1.377(8) . ?
C71 C75 1.348(9) . ?
C74 C75 1.352(9) . ?
C75 N83 1.503(9) . ?
N83 O84 1.223(8) . ?
N83 O87 1.217(8) . ?
C89 O7 1.154(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
O3 Zn1 Zn1 73.55(11) . 2_666 ?
O3 Zn1 O4 156.42(15) . 2_666 ?
O3 Zn1 O2 87.85(16) . . ?
O3 Zn1 O9 88.17(15) . 2_666 ?
O4 Zn1 Zn1 83.11(11) 2_666 2_666 ?
O4 Zn1 O2 87.17(16) 2_666 . ?
O2 Zn1 Zn1 69.80(12) . 2_666 ?
N12 Zn1 Zn1 166.03(13) . 2_666 ?
N12 Zn1 O3 102.57(16) . . ?
N12 Zn1 O4 100.91(16) . 2_666 ?
N12 Zn1 O2 96.88(17) . . ?
N12 Zn1 O9 106.03(18) . 2_666 ?
O9 Zn1 Zn1 87.41(12) 2_666 2_666 ?
O9 Zn1 O4 87.50(16) 2_666 2_666 ?
O9 Zn1 O2 157.06(16) 2_666 . ?
O8 Zn2 N10 99.85(15) . 1_545 ?
O13 Zn2 O8 101.57(16) 2_655 . ?
O13 Zn2 N10 108.93(18) 2_655 1_545 ?
O5 Zn2 O8 117.4(2) . . ?
O5 Zn2 N10 129.0(2) . 1_545 ?
O5 Zn2 O13 96.85(18) . 2_655 ?
O8 Zn3 O8 180.00(12) 1_665 2_655 ?
O8 Zn3 N20 90.17(14) 2_655 1_655 ?
O8 Zn3 N20 89.83(14) 2_655 2_665 ?
O8 Zn3 N20 89.83(14) 1_665 1_655 ?
O8 Zn3 N20 90.17(14) 1_665 2_665 ?
O1 Zn3 O8 91.15(14) . 2_655 ?
O1 Zn3 O8 88.85(14) 2_765 2_655 ?
O1 Zn3 O8 91.15(14) 2_765 1_665 ?
O1 Zn3 O8 88.85(14) . 1_665 ?
O1 Zn3 O1 180.0 . 2_765 ?
O1 Zn3 N20 93.14(16) 2_765 1_655 ?
O1 Zn3 N20 86.86(16) . 1_655 ?
O1 Zn3 N20 86.86(16) 2_765 2_665 ?
O1 Zn3 N20 93.14(16) . 2_665 ?
N20 Zn3 N20 180.00(18) 2_665 1_655 ?
C82 O3 Zn1 135.1(4) . . ?
Zn2 O8 Zn3 110.89(17) . 1_445 ?
C89 O8 Zn2 115.8(4) . . ?
C89 O8 Zn3 126.6(4) . 1_445 ?
C36 O1 Zn3 140.1(4) . . ?
C82 O4 Zn1 121.9(4) . 2_666 ?
C25 N10 Zn2 128.5(3) . 1_565 ?
C28 N10 Zn2 126.7(3) . 1_565 ?
C28 N10 C25 104.1(4) . . ?
C24 O2 Zn1 139.7(4) . . ?
C28 N12 Zn1 117.4(3) . . ?
C28 N12 C29 103.5(4) . . ?
C29 N12 Zn1 139.0(3) . . ?
C36 O13 Zn2 123.6(3) . 2_655 ?
C31 O5 Zn2 117.2(5) . . ?
C24 O9 Zn1 116.3(4) . 2_666 ?
C25 N20 Zn3 128.9(3) . 1_455 ?
C30 N20 Zn3 118.7(3) . 1_455 ?
C30 N20 C25 112.4(4) . . ?
O2 C24 O9 126.1(5) . . ?
O2 C24 C48 117.1(5) . . ?
O9 C24 C48 116.8(5) . . ?
N10 C25 C29 108.4(4) . . ?
N20 C25 N10 128.3(4) . . ?
N20 C25 C29 123.2(4) . . ?
C30 N27 C35 118.1(4) . . ?
N12 C28 N10 115.7(4) . . ?
N12 C29 C35 132.0(5) . . ?
C25 C29 N12 108.3(4) . . ?
C25 C29 C35 119.6(5) . . ?
N20 C30 N27 129.5(5) . . ?
O5 C31 C58 118.6(7) . . ?
O5 C31 O6 123.5(8) . . ?
O6 C31 C58 115.9(8) . . ?
C38 C32 C64 121.6(5) . . ?
C52 C32 C38 117.2(5) . . ?
C52 C32 C64 121.2(5) . . ?
N2 C35 N27 116.7(5) . . ?
N2 C35 C29 126.1(5) . . ?
N27 C35 C29 117.1(5) . . ?
O1 C36 O13 124.2(5) . . ?
O1 C36 C49 118.5(5) . . ?
O13 C36 C49 117.3(5) . . ?
C32 C38 C82 120.8(5) . . ?
C46 C38 C32 119.4(5) . . ?
C46 C38 C82 119.8(5) . . ?
C58 C45 C46 119.8(6) . . ?
C38 C46 C45 121.9(6) . . ?
C72 C47 C59 120.7(6) . . ?
C74 C47 C59 121.5(6) . . ?
C74 C47 C72 117.7(6) . . ?
C59 C48 C24 120.3(5) . . ?
C76 C48 C24 120.8(5) . . ?
C76 C48 C59 118.9(6) . . ?
C56 C49 C36 118.4(5) . . ?
C70 C49 C36 121.7(5) . . ?
C70 C49 C56 119.9(5) . . ?
C58 C52 C32 121.6(5) . . ?
C59 C56 C49 120.6(6) . . ?
C45 C58 C31 121.6(7) . . ?
C45 C58 C52 119.8(6) . . ?
C52 C58 C31 118.5(6) . . ?
C48 C59 C47 123.0(5) . . ?
C56 C59 C47 118.3(6) . . ?
C56 C59 C48 118.7(6) . . ?
C71 C64 C32 122.3(5) . . ?
C72 C64 C32 120.2(6) . . ?
C72 C64 C71 117.5(6) . . ?
C49 C70 C76 119.6(6) . . ?
C75 C71 C64 117.6(6) . . ?
C64 C72 C47 123.0(6) . . ?
C75 C74 C47 118.0(7) . . ?
C71 C75 C74 126.1(7) . . ?
C71 C75 N83 117.6(6) . . ?
C74 C75 N83 116.3(7) . . ?
C48 C76 C70 122.3(6) . . ?
O3 C82 C38 115.3(5) . . ?
O4 C82 O3 125.6(5) . . ?
O4 C82 C38 119.1(5) . . ?
O84 N83 C75 119.3(7) . . ?
O87 N83 C75 118.2(7) . . ?
O87 N83 O84 122.4(8) . . ?
O7 C89 O8 124.5(8) . . ?

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 O3 C82 O4 11.7(9) . . . . ?
Zn1 O3 C82 C38 -169.9(4) . . . . ?
Zn1 O4 C82 O3 -4.8(8) 2_666 . . . ?
Zn1 O4 C82 C38 176.9(4) 2_666 . . . ?
Zn1 O2 C24 O9 -12.6(9) . . . . ?
Zn1 O2 C24 C48 168.7(4) . . . . ?
Zn1 N12 C28 N10 178.5(4) . . . . ?
Zn1 N12 C29 C25 -177.0(4) . . . . ?
Zn1 N12 C29 C35 6.9(10) . . . . ?
Zn1 O9 C24 O2 5.7(7) 2_666 . . . ?
Zn1 O9 C24 C48 -175.6(3) 2_666 . . . ?
Zn2 O8 C89 O7 -0.7(13) . . . . ?
Zn2 N10 C25 N20 9.2(8) 1_565 . . . ?
Zn2 N10 C25 C29 -170.5(4) 1_565 . . . ?
Zn2 N10 C28 N12 169.9(4) 1_565 . . . ?
Zn2 O13 C36 O1 -3.4(8) 2_655 . . . ?
Zn2 O13 C36 C49 178.6(4) 2_655 . . . ?
Zn2 O5 C31 C58 -175.7(5) . . . . ?
Zn2 O5 C31 O6 -12.5(14) . . . . ?
Zn3 O8 C89 O7 147.8(9) 1_445 . . . ?
Zn3 O1 C36 O13 -31.3(9) . . . . ?
Zn3 O1 C36 C49 146.8(4) . . . . ?
Zn3 N20 C25 N10 1.7(8) 1_455 . . . ?
Zn3 N20 C25 C29 -178.7(4) 1_455 . . . ?
Zn3 N20 C30 N27 179.4(6) 1_455 . . . ?
O1 C36 C49 C56 167.1(6) . . . . ?
O1 C36 C49 C70 -14.7(9) . . . . ?
N10 C25 C29 N12 0.4(6) . . . . ?
N10 C25 C29 C35 177.0(5) . . . . ?
O2 C24 C48 C59 -50.2(8) . . . . ?
O2 C24 C48 C76 128.0(7) . . . . ?
N12 C29 C35 N2 -3.3(11) . . . . ?
N12 C29 C35 N27 177.0(6) . . . . ?
O13 C36 C49 C56 -14.7(8) . . . . ?
O13 C36 C49 C70 163.5(6) . . . . ?
O5 C31 C58 C45 171.0(9) . . . . ?
O5 C31 C58 C52 -14.1(12) . . . . ?
O9 C24 C48 C59 130.9(6) . . . . ?
O9 C24 C48 C76 -50.8(9) . . . . ?
N20 C25 C29 N12 -179.3(5) . . . . ?
N20 C25 C29 C35 -2.7(8) . . . . ?
C24 C48 C59 C47 -4.1(11) . . . . ?
C24 C48 C59 C56 176.2(6) . . . . ?
C24 C48 C76 C70 -174.0(7) . . . . ?
C25 N10 C28 N12 -1.2(6) . . . . ?
C25 N20 C30 N27 -1.8(10) . . . . ?
C25 C29 C35 N2 -179.0(6) . . . . ?
C25 C29 C35 N27 1.4(8) . . . . ?
C28 N10 C25 N20 -179.9(5) . . . . ?
C28 N10 C25 C29 0.4(6) . . . . ?
C28 N12 C29 C25 -1.0(6) . . . . ?
C28 N12 C29 C35 -177.1(6) . . . . ?
C29 N12 C28 N10 1.4(6) . . . . ?
C30 N20 C25 N10 -176.9(5) . . . . ?
C30 N20 C25 C29 2.8(8) . . . . ?
C30 N27 C35 N2 179.9(6) . . . . ?
C30 N27 C35 C29 -0.4(9) . . . . ?
C32 C38 C46 C45 -5.3(11) . . . . ?
C32 C38 C82 O3 50.7(7) . . . . ?
C32 C38 C82 O4 -130.9(6) . . . . ?
C32 C52 C58 C31 -178.7(6) . . . . ?
C32 C52 C58 C45 -3.6(10) . . . . ?
C32 C64 C71 C75 179.0(6) . . . . ?
C32 C64 C72 C47 -179.8(6) . . . . ?
C35 N27 C30 N20 0.7(11) . . . . ?
C36 C49 C56 C59 178.7(6) . . . . ?
C36 C49 C70 C76 -176.6(6) . . . . ?
C38 C32 C52 C58 -1.2(9) . . . . ?
C38 C32 C64 C71 -136.1(7) . . . . ?
C38 C32 C64 C72 47.4(9) . . . . ?
C46 C38 C82 O3 -127.7(6) . . . . ?
C46 C38 C82 O4 50.7(8) . . . . ?
C46 C45 C58 C31 178.9(7) . . . . ?
C46 C45 C58 C52 4.0(12) . . . . ?
C47 C74 C75 C71 1.1(12) . . . . ?
C47 C74 C75 N83 -177.4(7) . . . . ?
C49 C56 C59 C47 -179.9(6) . . . . ?
C49 C56 C59 C48 -0.2(11) . . . . ?
C49 C70 C76 C48 -4.0(13) . . . . ?
C52 C32 C38 C46 5.5(9) . . . . ?
C52 C32 C38 C82 -172.9(5) . . . . ?
C52 C32 C64 C71 44.7(9) . . . . ?
C52 C32 C64 C72 -131.8(6) . . . . ?
C56 C49 C70 C76 1.5(11) . . . . ?
C58 C45 C46 C38 0.5(13) . . . . ?
C59 C47 C72 C64 -178.9(6) . . . . ?
C59 C47 C74 C75 176.6(7) . . . . ?
C59 C48 C76 C70 4.3(12) . . . . ?
C64 C32 C38 C46 -173.7(6) . . . . ?
C64 C32 C38 C82 7.9(9) . . . . ?
C64 C32 C52 C58 178.1(6) . . . . ?
C64 C71 C75 C74 2.2(12) . . . . ?
C64 C71 C75 N83 -179.3(6) . . . . ?
C70 C49 C56 C59 0.5(10) . . . . ?
C71 C64 C72 C47 3.6(10) . . . . ?
C71 C75 N83 O84 -175.9(9) . . . . ?
C71 C75 N83 O87 1.7(13) . . . . ?
C72 C47 C59 C48 -51.1(10) . . . . ?
C72 C47 C59 C56 128.5(7) . . . . ?
C72 C47 C74 C75 -2.0(10) . . . . ?
C72 C64 C71 C75 -4.4(10) . . . . ?
C74 C47 C59 C48 130.3(8) . . . . ?
C74 C47 C59 C56 -50.0(10) . . . . ?
C74 C47 C72 C64 -0.3(10) . . . . ?
C74 C75 N83 O84 2.7(13) . . . . ?
C74 C75 N83 O87 -179.7(9) . . . . ?
C76 C48 C59 C47 177.5(7) . . . . ?
C76 C48 C59 C56 -2.1(11) . . . . ?
C82 C38 C46 C45 173.1(7) . . . . ?
O6 C31 C58 C45 6.6(13) . . . . ?
O6 C31 C58 C52 -178.5(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 0.006 -0.005 1327 375 ' '

_olex2_submission_special_instructions 'No special instructions were received'
