# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 1990806'
loop_
_audit_author_name
_audit_author_address
'Yuehong Wen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N4 O4 Zn, 4(O)'
_chemical_formula_sum            'C22 H30 N4 O8 Zn'
_chemical_formula_weight         543.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.854(6)
_cell_length_b                   14.735(6)
_cell_length_c                   17.464(7)
_cell_angle_alpha                67.045(18)
_cell_angle_beta                 79.81(2)
_cell_angle_gamma                77.424(19)
_cell_volume                     2497.0(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      3.0582
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8987
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22859
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                7106
_reflns_number_total             8756
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8756
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.150
_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)+(0.0559P)²+4.9596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C22-N5
 1.47 with sigma of 0.02
 N5-C22
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 N3(H3), N4(H4A), N5(H5A), N6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C28(H28A,H28B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59)
;
_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 -0.21359(5) 0.69541(4) -0.40586(4) 0.03158(19) Uani 1 1 d . . . . .
Zn2 Zn -0.69251(5) 0.67268(5) 0.10398(4) 0.03481(19) Uani 1 1 d . . . . .
C1 C -0.5027(5) 0.6303(5) -0.0372(4) 0.0460(14) Uani 1 1 d . . . . .
H1 H -0.4601 0.5901 0.0093 0.055 Uiso 1 1 calc R U . . .
C2 C -0.4494(5) 0.6260(5) -0.1137(4) 0.0473(15) Uani 1 1 d . . . . .
H2 H -0.3731 0.5840 -0.1178 0.057 Uiso 1 1 calc R U . . .
C3 C -0.5108(5) 0.6854(4) -0.1848(3) 0.0378(13) Uani 1 1 d . . . . .
C4 C -0.6230(5) 0.7456(5) -0.1730(4) 0.0457(14) Uani 1 1 d . . . . .
H4 H -0.6673 0.7871 -0.2185 0.055 Uiso 1 1 calc R U . . .
C5 C -0.6702(6) 0.7444(5) -0.0936(4) 0.0471(15) Uani 1 1 d . . . . .
H5 H -0.7470 0.7850 -0.0875 0.057 Uiso 1 1 calc R U . . .
C6 C -0.4524(5) 0.6806(5) -0.2679(4) 0.0437(14) Uani 1 1 d . . . . .
H6A H -0.4320 0.6112 -0.2629 0.052 Uiso 1 1 calc R U . . .
H6B H -0.5142 0.7143 -0.3082 0.052 Uiso 1 1 calc R U . . .
C7 C -0.3596(6) 0.8370(4) -0.3224(4) 0.0469(15) Uani 1 1 d . . . . .
H7A H -0.2953 0.8560 -0.3021 0.056 Uiso 1 1 calc R U . . .
H7B H -0.4418 0.8574 -0.2963 0.056 Uiso 1 1 calc R U . . .
C8 C -0.3560(5) 0.8884(4) -0.4157(4) 0.0469(15) Uani 1 1 d . . . . .
H8A H -0.4254 0.8743 -0.4353 0.056 Uiso 1 1 calc R U . . .
H8B H -0.3662 0.9600 -0.4306 0.056 Uiso 1 1 calc R U . . .
C9 C -0.1290(6) 0.8964(5) -0.4450(4) 0.0520(16) Uani 1 1 d . . . . .
H9A H -0.1165 0.8698 -0.3861 0.062 Uiso 1 1 calc R U . . .
H9B H -0.1546 0.9682 -0.4616 0.062 Uiso 1 1 calc R U . . .
C10 C -0.0044(6) 0.8756(4) -0.4939(4) 0.0465(15) Uani 1 1 d . . . . .
C11 C 0.0104(6) 0.9122(5) -0.5804(4) 0.0541(17) Uani 1 1 d . . . . .
H11 H -0.0592 0.9451 -0.6105 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1306(6) 0.8990(6) -0.6216(5) 0.0611(18) Uani 1 1 d . . . . .
H12 H 0.1387 0.9235 -0.6797 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2179(7) 0.8167(6) -0.4998(6) 0.082(2) Uani 1 1 d . . . . .
H13 H 0.2885 0.7820 -0.4711 0.099 Uiso 1 1 calc R U . . .
C14 C 0.1018(7) 0.8275(5) -0.4540(5) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.0960 0.8018 -0.3959 0.081 Uiso 1 1 calc R U . . .
C15 C -0.3871(5) 0.6268(5) -0.4501(4) 0.0443(15) Uani 1 1 d . . . . .
C16 C -0.4490(5) 0.5612(4) -0.4749(4) 0.0387(13) Uani 1 1 d . . . . .
C17 C -0.4322(7) 0.4609(5) -0.4331(5) 0.072(2) Uani 1 1 d . . . . .
H17 H -0.3856 0.4329 -0.3872 0.086 Uiso 1 1 calc R U . . .
C18 C -0.4831(7) 0.3997(5) -0.4576(5) 0.072(2) Uani 1 1 d . . . . .
H18 H -0.4710 0.3312 -0.4278 0.087 Uiso 1 1 calc R U . . .
C20 C -0.8084(7) 0.7827(6) 0.2180(5) 0.068(2) Uani 1 1 d . . . . .
H20A H -0.8799 0.7978 0.2556 0.082 Uiso 1 1 calc R U . . .
H20B H -0.7319 0.7893 0.2355 0.082 Uiso 1 1 calc R U . . .
C21 C -0.8242(8) 0.8528(6) 0.1335(5) 0.083(3) Uani 1 1 d . . . . .
H21A H -0.8272 0.9201 0.1313 0.100 Uiso 1 1 calc R U . . .
H21B H -0.9040 0.8497 0.1177 0.100 Uiso 1 1 calc R U . . .
C22 C -0.6273(9) 0.8873(7) 0.0612(7) 0.106(3) Uani 1 1 d D U . . .
H22A H -0.5871 0.8646 0.1123 0.128 Uiso 1 1 calc R U . . .
H22B H -0.6680 0.9561 0.0500 0.128 Uiso 1 1 calc R U . . .
C23 C -0.5227(9) 0.8844(6) -0.0117(8) 0.086(3) Uani 1 1 d . . . . .
C24 C -0.5355(10) 0.9422(9) -0.0894(9) 0.108(3) Uani 1 1 d . . . . .
H24 H -0.6125 0.9835 -0.1038 0.130 Uiso 1 1 calc R U . . .
C25 C -0.4337(13) 0.9422(8) -0.1510(7) 0.110(3) Uani 1 1 d . . . . .
H25 H -0.4461 0.9837 -0.2059 0.132 Uiso 1 1 calc R U . . .
C26 C -0.3143(9) 0.8291(8) -0.0565(8) 0.114(4) Uani 1 1 d . . . . .
H26 H -0.2373 0.7880 -0.0419 0.137 Uiso 1 1 calc R U . . .
C27 C -0.4147(9) 0.8257(8) 0.0066(7) 0.101(3) Uani 1 1 d . . . . .
H27 H -0.4044 0.7820 0.0612 0.121 Uiso 1 1 calc R U . . .
C28 C -0.9026(8) 0.6306(6) 0.2577(5) 0.077(2) Uani 1 1 d . . . . .
H28A H -0.8736 0.5593 0.2724 0.093 Uiso 1 1 calc R U . . .
H28B H -0.9610 0.6513 0.2156 0.093 Uiso 1 1 calc R U . . .
C29 C -0.9749(7) 0.6484(5) 0.3347(4) 0.0577(18) Uani 1 1 d . . . . .
C30 C -1.0900(7) 0.7046(7) 0.3340(4) 0.078(2) Uani 1 1 d . . . . .
H30 H -1.1291 0.7338 0.2848 0.093 Uiso 1 1 calc R U . . .
C31 C -0.9234(8) 0.6081(6) 0.4098(5) 0.083(3) Uani 1 1 d . . . . .
H31 H -0.8433 0.5690 0.4140 0.100 Uiso 1 1 calc R U . . .
C32 C -0.9910(7) 0.6259(5) 0.4797(4) 0.067(2) Uani 1 1 d . . . . .
H32 H -0.9545 0.5973 0.5299 0.081 Uiso 1 1 calc R U . . .
C33 C -1.1502(6) 0.7196(6) 0.4040(4) 0.067(2) Uani 1 1 d . . . . .
H33 H -1.2297 0.7596 0.4000 0.080 Uiso 1 1 calc R U . . .
C50 C -0.8756(5) 0.6101(5) 0.0621(4) 0.0449(15) Uani 1 1 d . . . . .
C51 C -0.9399(5) 0.5526(4) 0.0309(3) 0.0372(13) Uani 1 1 d . . . . .
C52 C -1.0396(6) 0.5996(5) -0.0179(4) 0.0596(18) Uani 1 1 d . . . . .
H52 H -1.0678 0.6676 -0.0307 0.072 Uiso 1 1 calc R U . . .
C53 C -0.9021(6) 0.4523(5) 0.0481(4) 0.0579(18) Uani 1 1 d . . . . .
H53 H -0.8355 0.4184 0.0808 0.069 Uiso 1 1 calc R U . . .
C54 C -0.4713(5) 0.6087(5) 0.1960(4) 0.0440(14) Uani 1 1 d . . . . .
C55 C -0.3475(5) 0.5424(4) 0.2201(3) 0.0413(14) Uani 1 1 d . . . . .
C56 C -0.2868(5) 0.4755(4) 0.1823(4) 0.0446(14) Uani 1 1 d . . . . .
H56 H -0.3249 0.4697 0.1411 0.054 Uiso 1 1 calc R U . . .
C57 C -0.1711(6) 0.4170(5) 0.2042(4) 0.0474(15) Uani 1 1 d . . . . .
H57 H -0.1335 0.3718 0.1783 0.057 Uiso 1 1 calc R U . . .
C58 C -0.2860(6) 0.5507(6) 0.2800(5) 0.068(2) Uani 1 1 d . . . . .
H58 H -0.3231 0.5961 0.3058 0.082 Uiso 1 1 calc R U . . .
C59 C -0.1703(6) 0.4920(5) 0.3014(4) 0.063(2) Uani 1 1 d . . . . .
H59 H -0.1315 0.4980 0.3422 0.076 Uiso 1 1 calc R U . . .
C60 C -0.1106(5) 0.4249(4) 0.2641(3) 0.0373(13) Uani 1 1 d . . . . .
C61 C 0.0171(5) 0.3625(4) 0.2881(3) 0.0383(13) Uani 1 1 d . . . . .
N1 N -0.6114(4) 0.6882(4) -0.0257(3) 0.0388(11) Uani 1 1 d . . . . .
N2 N 0.2337(5) 0.8540(5) -0.5837(5) 0.0711(17) Uani 1 1 d . . . . .
N3 N -0.3362(4) 0.7263(3) -0.2999(3) 0.0381(11) Uani 1 1 d . . . . .
H3 H -0.2837 0.6989 -0.2532 0.046 Uiso 1 1 calc R U . . .
N4 N -0.2343(4) 0.8532(3) -0.4562(3) 0.0378(11) Uani 1 1 d . . . . .
H4A H -0.2416 0.8758 -0.5162 0.045 Uiso 1 1 calc R U . . .
N5 N -0.7191(6) 0.8304(4) 0.0738(4) 0.0665(16) Uani 1 1 d D . . . .
H5A H -0.7562 0.8586 0.0205 0.080 Uiso 1 1 calc R U . . .
N6 N -0.7997(6) 0.6788(5) 0.2227(4) 0.076(2) Uani 1 1 d . . . . .
H6 H -0.7377 0.6412 0.2633 0.091 Uiso 1 1 calc R U . . .
N7 N -0.3233(9) 0.8877(7) -0.1359(6) 0.100(2) Uani 1 1 d . . . . .
N8 N -1.1045(4) 0.6815(3) 0.4777(3) 0.0413(11) Uani 1 1 d . . . . .
O1 O -0.3049(4) 0.5840(3) -0.3978(3) 0.0484(10) Uani 1 1 d . . . . .
O2 O -0.4133(4) 0.7197(3) -0.4825(3) 0.0571(12) Uani 1 1 d . . . . .
O3 O -0.5317(3) 0.5881(3) 0.1507(2) 0.0451(10) Uani 1 1 d . . . . .
O4 O -0.5098(4) 0.6791(4) 0.2206(3) 0.0748(15) Uani 1 1 d . . . . .
O5 O 0.0637(3) 0.3791(3) 0.3429(2) 0.0453(10) Uani 1 1 d . . . . .
O6 O 0.0687(4) 0.3007(3) 0.2560(3) 0.0599(12) Uani 1 1 d . . . . .
O7 O -0.7823(4) 0.5626(3) 0.1037(2) 0.0475(10) Uani 1 1 d . . . . .
O8 O -0.9105(5) 0.7014(3) 0.0439(3) 0.0616(12) Uani 1 1 d . . . . .
O9 O -0.4986(4) 1.1341(4) -0.3738(3) 0.0716(14) Uani 1 1 d . . . . .
O10 O -0.6808(5) 1.0150(4) -0.3693(4) 0.0931(18) Uani 1 1 d . . . . .
O11 O -0.0670(6) 0.8575(5) -0.2081(4) 0.0998(19) Uani 1 1 d . . . . .
O12 O -0.3768(6) 0.8118(5) 0.2339(4) 0.104(2) Uani 1 1 d . . . . .
O13 O -0.8617(8) 0.9754(8) -0.2313(6) 0.190(4) Uani 1 1 d . U . . .
O17 O -1.0313(11) 0.8718(8) -0.0437(8) 0.227(5) Uani 1 1 d . U . A 1
O14 O -0.1632(14) 0.8481(11) 0.1280(9) 0.273(6) Uiso 1 1 d . . . B 1
O15 O -0.869(2) 0.9857(18) -0.0755(14) 0.426(12) Uiso 1 1 d . . . C 1


_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 N3 2.220(4) . ?
Zn1 N4 2.115(4) . ?
Zn1 N8 2.224(4) 1_654 ?
Zn1 O1 2.043(4) . ?
Zn1 O5 1.993(4) 2_565 ?
Zn2 N1 2.222(4) . ?
Zn2 N5 2.137(5) . ?
Zn2 N6 2.215(5) . ?
Zn2 O3 2.007(4) . ?
Zn2 O7 2.068(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(8) . ?
C1 N1 1.331(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(8) . ?
C3 C4 1.376(8) . ?
C3 C6 1.500(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(8) . ?
C5 H5 0.9300 . ?
C5 N1 1.331(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N3 1.478(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.503(8) . ?
C7 N3 1.495(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N4 1.473(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.506(8) . ?
C9 N4 1.498(7) . ?
C10 C11 1.384(9) . ?
C10 C14 1.364(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(9) . ?
C12 H12 0.9300 . ?
C12 N2 1.314(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(10) . ?
C13 N2 1.343(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.511(8) . ?
C15 O1 1.275(7) . ?
C15 O2 1.247(7) . ?
C16 C17 1.355(9) . ?
C16 C18 1.363(8) 2_464 ?
C17 H17 0.9300 . ?
C17 C18 1.380(8) . ?
C18 C16 1.363(8) 2_464 ?
C18 H18 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.448(11) . ?
C20 N6 1.485(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 N5 1.477(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.556(12) . ?
C22 N5 1.373(8) . ?
C23 C24 1.303(14) . ?
C23 C27 1.304(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(14) . ?
C25 H25 0.9300 . ?
C25 N7 1.295(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(13) . ?
C26 N7 1.325(12) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.519(8) . ?
C28 N6 1.375(8) . ?
C29 C30 1.340(10) . ?
C29 C31 1.376(10) . ?
C30 H30 0.9300 . ?
C30 C33 1.353(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(9) . ?
C32 H32 0.9300 . ?
C32 N8 1.321(8) . ?
C33 H33 0.9300 . ?
C33 N8 1.328(8) . ?
C50 C51 1.501(7) . ?
C50 O7 1.264(7) . ?
C50 O8 1.242(7) . ?
C51 C52 1.384(8) . ?
C51 C53 1.369(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(8) 2_365 ?
C53 C52 1.380(8) 2_365 ?
C53 H53 0.9300 . ?
C54 C55 1.499(8) . ?
C54 O3 1.267(6) . ?
C54 O4 1.236(7) . ?
C55 C56 1.383(8) . ?
C55 C58 1.392(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.381(8) . ?
C57 H57 0.9300 . ?
C57 C60 1.382(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.381(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.378(8) . ?
C60 C61 1.515(7) . ?
C61 O5 1.281(6) . ?
C61 O6 1.233(7) . ?
N3 H3 0.9800 . ?
N4 H4A 0.9800 . ?
N5 H5A 0.9800 . ?
N6 H6 0.9800 . ?
N8 Zn1 2.224(4) 1_456 ?
O5 Zn1 1.994(4) 2_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
N3 Zn1 N8 172.93(18) . 1_654 ?
N4 Zn1 N3 81.53(17) . . ?
N4 Zn1 N8 92.73(17) . 1_654 ?
O1 Zn1 N3 93.89(16) . . ?
O1 Zn1 N4 139.76(17) . . ?
O1 Zn1 N8 87.82(16) . 1_654 ?
O5 Zn1 N3 96.15(17) 2_565 . ?
O5 Zn1 N4 117.23(17) 2_565 . ?
O5 Zn1 N8 90.14(17) 2_565 1_654 ?
O5 Zn1 O1 103.00(17) 2_565 . ?
N5 Zn2 N1 91.98(19) . . ?
N5 Zn2 N6 81.2(2) . . ?
N6 Zn2 N1 170.0(2) . . ?
O3 Zn2 N1 91.92(16) . . ?
O3 Zn2 N5 118.9(2) . . ?
O3 Zn2 N6 97.8(2) . . ?
O3 Zn2 O7 99.61(16) . . ?
O7 Zn2 N1 86.94(16) . . ?
O7 Zn2 N5 141.4(2) . . ?
O7 Zn2 N6 93.75(18) . . ?
C2 C1 H1 117.9 . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(5) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C6 119.2(5) . . ?
C4 C3 C2 116.5(5) . . ?
C4 C3 C6 124.3(5) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.3 . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 H5 118.3 . . ?
C3 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C6 C3 113.4(4) . . ?
N3 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N3 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
N3 C7 C8 109.6(4) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N4 C8 C7 110.1(5) . . ?
N4 C8 H8A 109.6 . . ?
N4 C8 H8B 109.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N4 C9 H9A 108.7 . . ?
N4 C9 H9B 108.7 . . ?
N4 C9 C10 114.4(5) . . ?
C11 C10 C9 122.1(6) . . ?
C14 C10 C9 120.4(6) . . ?
C14 C10 C11 117.2(6) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(6) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 117.9 . . ?
N2 C12 C11 124.2(7) . . ?
N2 C12 H12 117.9 . . ?
C14 C13 H13 118.5 . . ?
N2 C13 H13 118.5 . . ?
N2 C13 C14 123.1(7) . . ?
C10 C14 C13 120.1(7) . . ?
C10 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O1 C15 C16 117.7(5) . . ?
O2 C15 C16 120.5(5) . . ?
O2 C15 O1 121.7(5) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 C18 118.2(5) . 2_464 ?
C18 C16 C15 121.1(6) 2_464 . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C18 C17 120.6(6) 2_464 . ?
C16 C18 H18 119.7 2_464 . ?
C17 C18 H18 119.7 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 N6 110.5(6) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 N5 111.2(6) . . ?
H21A C21 H21B 108.0 . . ?
N5 C21 H21A 109.4 . . ?
N5 C21 H21B 109.4 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
N5 C22 H22A 108.6 . . ?
N5 C22 H22B 108.6 . . ?
N5 C22 C23 114.7(7) . . ?
C24 C23 C22 122.9(10) . . ?
C24 C23 C27 118.7(10) . . ?
C27 C23 C22 118.2(11) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 118.1 . . ?
N7 C25 C24 123.8(11) . . ?
N7 C25 H25 118.1 . . ?
C27 C26 H26 118.3 . . ?
N7 C26 H26 118.3 . . ?
N7 C26 C27 123.5(9) . . ?
C23 C27 C26 119.5(11) . . ?
C23 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
N6 C28 H28A 108.3 . . ?
N6 C28 H28B 108.3 . . ?
N6 C28 C29 115.8(6) . . ?
C30 C29 C28 122.9(7) . . ?
C30 C29 C31 116.0(6) . . ?
C31 C29 C28 121.0(7) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C33 120.9(7) . . ?
C33 C30 H30 119.6 . . ?
C29 C31 H31 119.9 . . ?
C29 C31 C32 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 118.6 . . ?
N8 C32 C31 122.8(7) . . ?
N8 C32 H32 118.6 . . ?
C30 C33 H33 117.5 . . ?
N8 C33 C30 125.0(7) . . ?
N8 C33 H33 117.5 . . ?
O7 C50 C51 117.3(6) . . ?
O8 C50 C51 120.3(5) . . ?
O8 C50 O7 122.3(5) . . ?
C52 C51 C50 121.0(5) . . ?
C53 C51 C50 122.0(5) . . ?
C53 C51 C52 117.0(5) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.5(6) 2_365 . ?
C53 C52 H52 119.3 2_365 . ?
C51 C53 C52 121.5(6) . 2_365 ?
C51 C53 H53 119.2 . . ?
C52 C53 H53 119.2 2_365 . ?
O3 C54 C55 116.6(5) . . ?
O4 C54 C55 119.9(5) . . ?
O4 C54 O3 123.5(5) . . ?
C56 C55 C54 122.8(5) . . ?
C56 C55 C58 117.5(5) . . ?
C58 C55 C54 119.6(5) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.7(5) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C60 120.7(5) . . ?
C60 C57 H57 119.6 . . ?
C55 C58 H58 119.8 . . ?
C59 C58 C55 120.4(6) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.0(6) . . ?
C60 C59 H59 119.0 . . ?
C57 C60 C61 121.6(5) . . ?
C59 C60 C57 117.7(5) . . ?
C59 C60 C61 120.7(5) . . ?
O5 C61 C60 115.0(5) . . ?
O6 C61 C60 120.4(5) . . ?
O6 C61 O5 124.6(5) . . ?
C1 N1 Zn2 118.8(4) . . ?
C5 N1 Zn2 124.5(4) . . ?
C5 N1 C1 116.3(5) . . ?
C12 N2 C13 116.3(6) . . ?
Zn1 N3 H3 105.7 . . ?
C6 N3 Zn1 118.0(3) . . ?
C6 N3 C7 113.7(4) . . ?
C6 N3 H3 105.7 . . ?
C7 N3 Zn1 107.1(3) . . ?
C7 N3 H3 105.7 . . ?
Zn1 N4 H4A 108.2 . . ?
C8 N4 Zn1 105.4(3) . . ?
C8 N4 C9 110.8(4) . . ?
C8 N4 H4A 108.2 . . ?
C9 N4 Zn1 115.7(4) . . ?
C9 N4 H4A 108.2 . . ?
Zn2 N5 H5A 103.7 . . ?
C21 N5 Zn2 106.2(5) . . ?
C21 N5 H5A 103.7 . . ?
C22 N5 Zn2 127.2(6) . . ?
C22 N5 C21 109.7(6) . . ?
C22 N5 H5A 103.7 . . ?
Zn2 N6 H6 102.5 . . ?
C20 N6 Zn2 106.0(4) . . ?
C20 N6 H6 102.5 . . ?
C28 N6 Zn2 121.1(4) . . ?
C28 N6 C20 119.2(6) . . ?
C28 N6 H6 102.5 . . ?
C25 N7 C26 114.3(9) . . ?
C32 N8 Zn1 120.7(4) . 1_456 ?
C32 N8 C33 115.0(5) . . ?
C33 N8 Zn1 124.0(4) . 1_456 ?
C15 O1 Zn1 104.7(4) . . ?
C54 O3 Zn2 123.4(4) . . ?
C61 O5 Zn1 130.0(4) . 2_565 ?
C50 O7 Zn2 104.4(4) . . ?

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
C1 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C6 -180.0(5) . . . . ?
C2 C1 N1 Zn2 173.5(5) . . . . ?
C2 C1 N1 C5 0.3(9) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C2 C3 C6 N3 -70.8(7) . . . . ?
C3 C4 C5 N1 1.1(9) . . . . ?
C3 C6 N3 Zn1 166.1(4) . . . . ?
C3 C6 N3 C7 -67.3(6) . . . . ?
C4 C3 C6 N3 109.1(6) . . . . ?
C4 C5 N1 Zn2 -173.6(5) . . . . ?
C4 C5 N1 C1 -0.9(9) . . . . ?
C6 C3 C4 C5 179.4(5) . . . . ?
C7 C8 N4 Zn1 51.9(5) . . . . ?
C7 C8 N4 C9 -73.9(6) . . . . ?
C8 C7 N3 Zn1 29.5(5) . . . . ?
C8 C7 N3 C6 -102.7(5) . . . . ?
C9 C10 C11 C12 173.4(5) . . . . ?
C9 C10 C14 C13 -174.1(6) . . . . ?
C10 C9 N4 Zn1 67.9(6) . . . . ?
C10 C9 N4 C8 -172.2(5) . . . . ?
C10 C11 C12 N2 -0.5(10) . . . . ?
C11 C10 C14 C13 -0.1(10) . . . . ?
C11 C12 N2 C13 2.1(11) . . . . ?
C14 C10 C11 C12 -0.5(9) . . . . ?
C14 C13 N2 C12 -2.7(12) . . . . ?
C15 C16 C17 C18 -176.8(7) . . . . ?
C16 C15 O1 Zn1 165.4(4) . . . . ?
C16 C17 C18 C16 0.5(13) . . . 2_464 ?
C18 C16 C17 C18 -0.5(13) 2_464 . . . ?
C20 C21 N5 Zn2 45.9(8) . . . . ?
C20 C21 N5 C22 -94.8(9) . . . . ?
C21 C20 N6 Zn2 36.6(7) . . . . ?
C21 C20 N6 C28 -104.2(8) . . . . ?
C22 C23 C24 C25 174.3(8) . . . . ?
C22 C23 C27 C26 -173.4(9) . . . . ?
C23 C22 N5 Zn2 59.9(12) . . . . ?
C23 C22 N5 C21 -169.9(8) . . . . ?
C23 C24 C25 N7 -0.6(16) . . . . ?
C24 C23 C27 C26 2.5(15) . . . . ?
C24 C25 N7 C26 1.4(15) . . . . ?
C27 C23 C24 C25 -1.4(15) . . . . ?
C27 C26 N7 C25 -0.2(16) . . . . ?
C28 C29 C30 C33 -179.1(7) . . . . ?
C28 C29 C31 C32 179.6(7) . . . . ?
C29 C28 N6 Zn2 -174.6(5) . . . . ?
C29 C28 N6 C20 -39.8(11) . . . . ?
C29 C30 C33 N8 -0.4(13) . . . . ?
C29 C31 C32 N8 -0.6(13) . . . . ?
C30 C29 C31 C32 0.7(12) . . . . ?
C30 C33 N8 Zn1 -173.8(6) . . . 1_456 ?
C30 C33 N8 C32 0.5(11) . . . . ?
C31 C29 C30 C33 -0.2(12) . . . . ?
C31 C32 N8 Zn1 174.5(6) . . . 1_456 ?
C31 C32 N8 C33 0.1(11) . . . . ?
C50 C51 C52 C53 178.9(6) . . . 2_365 ?
C50 C51 C53 C52 -178.9(6) . . . 2_365 ?
C51 C50 O7 Zn2 164.1(4) . . . . ?
C52 C51 C53 C52 0.2(11) . . . 2_365 ?
C53 C51 C52 C53 -0.2(11) . . . 2_365 ?
C54 C55 C56 C57 178.3(6) . . . . ?
C54 C55 C58 C59 -178.3(7) . . . . ?
C55 C54 O3 Zn2 -175.2(4) . . . . ?
C55 C56 C57 C60 -1.2(10) . . . . ?
C55 C58 C59 C60 1.1(12) . . . . ?
C56 C55 C58 C59 -1.5(11) . . . . ?
C56 C57 C60 C59 0.7(9) . . . . ?
C56 C57 C60 C61 -179.2(5) . . . . ?
C57 C60 C61 O5 178.4(5) . . . . ?
C57 C60 C61 O6 -2.0(9) . . . . ?
C58 C55 C56 C57 1.6(10) . . . . ?
C58 C59 C60 C57 -0.6(11) . . . . ?
C58 C59 C60 C61 179.2(7) . . . . ?
C59 C60 C61 O5 -1.4(8) . . . . ?
C59 C60 C61 O6 178.2(6) . . . . ?
C60 C61 O5 Zn1 170.2(4) . . . 2_565 ?
N1 C1 C2 C3 0.1(9) . . . . ?
N2 C13 C14 C10 1.7(12) . . . . ?
N3 C7 C8 N4 -56.0(6) . . . . ?
N4 C9 C10 C11 64.0(8) . . . . ?
N4 C9 C10 C14 -122.3(7) . . . . ?
N5 C22 C23 C24 84.8(12) . . . . ?
N5 C22 C23 C27 -99.4(11) . . . . ?
N6 C20 C21 N5 -57.4(9) . . . . ?
N6 C28 C29 C30 107.7(10) . . . . ?
N6 C28 C29 C31 -71.1(10) . . . . ?
N7 C26 C27 C23 -1.8(17) . . . . ?
O1 C15 C16 C17 10.1(9) . . . . ?
O1 C15 C16 C18 -166.1(6) . . . 2_464 ?
O2 C15 C16 C17 -172.3(6) . . . . ?
O2 C15 C16 C18 11.5(9) . . . 2_464 ?
O2 C15 O1 Zn1 -12.2(6) . . . . ?
O3 C54 C55 C56 13.4(9) . . . . ?
O3 C54 C55 C58 -170.0(6) . . . . ?
O4 C54 C55 C56 -166.9(6) . . . . ?
O4 C54 C55 C58 9.7(10) . . . . ?
O4 C54 O3 Zn2 5.1(9) . . . . ?
O6 C61 O5 Zn1 -9.4(9) . . . 2_565 ?
O7 C50 C51 C52 -177.4(6) . . . . ?
O7 C50 C51 C53 1.6(9) . . . . ?
O8 C50 C51 C52 -0.6(9) . . . . ?
O8 C50 C51 C53 178.5(6) . . . . ?
O8 C50 O7 Zn2 -12.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
