# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_pg111
_database_code_depnum_ccdc_archive 'CCDC 2312265'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_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         'C17 H11 N O8 Zn, C3 H7 N O'
_chemical_formula_sum            'C20 H18 N2 O9 Zn'
_chemical_formula_weight         495.73
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.361(4)
_cell_length_b                   5.9049(6)
_cell_length_c                   21.101(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.569(3)
_cell_angle_gamma                90
_cell_volume                     4086.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.64
_cell_measurement_theta_min      4.65
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.6510.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by slow evaporation'
_exptl_crystal_size_max          0.12
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16962
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.813
_diffrn_reflns_theta_max         66.813
_diffrn_reflns_theta_min         4.646
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3378
_reflns_number_total             3559
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+6.0075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C16 \\sim N2A-C16A
 with sigma of 0.02
 N4-C19 \\sim N4-C1A
 with sigma of 0.02
 N2-C15 \\sim N2A-C15A
 with sigma of 0.02
 N2-C17 \\sim N2A-C17A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.04
 O8-N2 \\sim O8A-N2A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.04
 N1-C1C \\sim N1-C1D
 with sigma of 0.02
 Zn1-O8 \\sim Zn1-O8A
 with sigma of 0.02
 O8-C15 \\sim O8A-C15A
 with sigma of 0.02
 Zn1-C15 \\sim Zn1-C15A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
3. Restrained planarity
 C18, O9, N4, C19, C1A
 with sigma of 0.1
 C1B, O10, N1, C1C, C1D
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O8 \\sim N2 \\sim C15 \\sim C16 \\sim C17 \\sim O8A \\sim C15A \\sim N2A \\sim
C17A \\sim C16A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C18 \\sim O9 \\sim N4 \\sim C19 \\sim C1A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1B \\sim O10 \\sim N1 \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C18 \\sim O9 \\sim N4 \\sim C19 \\sim C1A \\sim C1B \\sim O10 \\sim N1 \\sim
C1C \\sim C1D: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C16 \\sim C16A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.04 within 2A
Uanis(C16) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.04
Uanis(C16) = Uanis(C16A)
5. Rigid body (RIGU) restrains
 O8A, N2A, C15A, C16A, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, O9, N4, C19, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, N4, C18, O9, C1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O8, N2, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, O10, N1, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C18, O9, N4, C19, C1B, O10, N1, C1C, C1D
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(O8A)=Sof(C15A)=Sof(H15A)=Sof(N2A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(O8)=Sof(N2)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(O10)=Sof(N1)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(2)
 Sof(C18)=Sof(H18)=Sof(O9)=Sof(N4)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(2)
7.a Free rotating group:
 C18(O9,N4,C19,C1A), C1B(O10,N1,C1C,C1D)
7.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C16A(H16D,
 H16E,H16F), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,H1CC),
 C1D(H1DA,H1DB,H1DC)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C15(H15), C15A(H15A), C18(H18), C1B(H1B)
;
_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
C1 C 0.44984(7) 0.7590(4) 0.40585(13) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.41074(7) 0.8187(4) 0.34304(12) 0.0268(5) Uani 1 1 d . . . . .
C3 C 0.39813(8) 0.6605(5) 0.28978(14) 0.0345(6) Uani 1 1 d . . . . .
H3 H 0.416320 0.542720 0.291445 0.041 Uiso 1 1 calc R U . . .
C4 C 0.35952(9) 0.6683(5) 0.23357(14) 0.0396(6) Uani 1 1 d . . . . .
H4 H 0.351722 0.558422 0.197187 0.048 Uiso 1 1 calc R U . . .
C5 C 0.33294(8) 0.8358(5) 0.23132(14) 0.0362(6) Uani 1 1 d . . . . .
C6 C 0.34440(7) 1.0025(4) 0.28439(13) 0.0299(5) Uani 1 1 d . . . . .
C7 C 0.38423(7) 1.0000(4) 0.34088(12) 0.0259(5) Uani 1 1 d . . . . .
C8 C 0.31583(7) 1.1701(5) 0.28118(14) 0.0353(6) Uani 1 1 d . . . . .
C9 C 0.32555(8) 1.3297(5) 0.33277(16) 0.0410(7) Uani 1 1 d . . . . .
H9 H 0.305711 1.435972 0.331880 0.049 Uiso 1 1 calc R U . . .
C10 C 0.36540(8) 1.3346(5) 0.38733(15) 0.0364(6) Uani 1 1 d . . . . .
H10 H 0.372316 1.447459 0.422705 0.044 Uiso 1 1 calc R U . . .
C11 C 0.39449(7) 1.1806(4) 0.39076(13) 0.0275(5) Uani 1 1 d . . . . .
C12 C 0.43769(7) 1.2434(4) 0.44156(13) 0.0279(5) Uani 1 1 d . . . . .
C13 C 0.27483(9) 1.1731(6) 0.22172(17) 0.0460(7) Uani 1 1 d . . . . .
C14 C 0.29213(10) 0.8457(6) 0.17145(17) 0.0522(8) Uani 1 1 d . . . . .
O1 O 0.47781(6) 0.6772(3) 0.39275(10) 0.0374(4) Uani 1 1 d . . . . .
O2 O 0.44983(5) 0.7735(3) 0.46508(9) 0.0346(4) Uani 1 1 d . . . . .
O3 O 0.46408(5) 1.2306(3) 0.41830(10) 0.0353(4) Uani 1 1 d . . . . .
O4 O 0.44231(6) 1.3276(3) 0.49888(10) 0.0367(4) Uani 1 1 d . . . . .
O5 O 0.27987(9) 0.7132(6) 0.12355(16) 0.0912(11) Uani 1 1 d . . . . .
O6 O 0.24827(7) 1.3026(5) 0.21495(14) 0.0673(7) Uani 1 1 d . . . . .
O7 O 0.26641(6) 1.0175(5) 0.16948(11) 0.0533(6) Uani 1 1 d . . . . .
Zn1 Zn 0.51624(2) 0.42337(5) 0.44944(2) 0.02301(16) Uani 1 1 d D . . . .
O8 O 0.5384(15) 0.306(4) 0.385(2) 0.027(3) Uani 0.38(2) 1 d D U P A 1
N2 N 0.5608(6) 0.015(2) 0.3443(9) 0.046(3) Uani 0.38(2) 1 d D U P A 1
C15 C 0.5481(7) 0.105(3) 0.3876(11) 0.036(4) Uani 0.38(2) 1 d D U P A 1
H15 H 0.546173 0.011988 0.422802 0.043 Uiso 0.38(2) 1 calc R U P A 1
C16 C 0.5671(6) 0.144(4) 0.2917(10) 0.051(2) Uani 0.38(2) 1 d D U P A 1
H16A H 0.576704 0.043470 0.265073 0.076 Uiso 0.38(2) 1 calc R U P A 1
H16B H 0.541404 0.214927 0.259770 0.076 Uiso 0.38(2) 1 calc R U P A 1
H16C H 0.587588 0.261948 0.314735 0.076 Uiso 0.38(2) 1 calc R U P A 1
C17 C 0.5734(10) -0.220(2) 0.3492(15) 0.096(7) Uani 0.38(2) 1 d D U P A 1
H17A H 0.581854 -0.253079 0.311850 0.144 Uiso 0.38(2) 1 calc R U P A 1
H17B H 0.596364 -0.246680 0.395031 0.144 Uiso 0.38(2) 1 calc R U P A 1
H17C H 0.550608 -0.318317 0.343927 0.144 Uiso 0.38(2) 1 calc R U P A 1
O8A O 0.5333(10) 0.304(3) 0.3790(13) 0.039(5) Uani 0.62(2) 1 d D U P A 2
C15A C 0.5370(5) 0.100(2) 0.3709(7) 0.046(3) Uani 0.62(2) 1 d D U P A 2
H15A H 0.532965 -0.002222 0.401975 0.055 Uiso 0.62(2) 1 calc R U P A 2
N2A N 0.5462(4) 0.0157(17) 0.3222(6) 0.056(3) Uani 0.62(2) 1 d D U P A 2
C17A C 0.5483(7) -0.2265(17) 0.3124(11) 0.108(5) Uani 0.62(2) 1 d D U P A 2
H17D H 0.555661 -0.254081 0.273455 0.162 Uiso 0.62(2) 1 calc R U P A 2
H17E H 0.569038 -0.293685 0.355494 0.162 Uiso 0.62(2) 1 calc R U P A 2
H17F H 0.521765 -0.295133 0.301574 0.162 Uiso 0.62(2) 1 calc R U P A 2
C16A C 0.5536(4) 0.157(2) 0.2734(7) 0.051(2) Uani 0.62(2) 1 d D U P A 2
H16D H 0.559966 0.061362 0.241385 0.076 Uiso 0.62(2) 1 calc R U P A 2
H16E H 0.529210 0.247032 0.246200 0.076 Uiso 0.62(2) 1 calc R U P A 2
H16F H 0.576613 0.257810 0.299156 0.076 Uiso 0.62(2) 1 calc R U P A 2
C18 C 0.3332(4) 0.2703(16) 0.0699(5) 0.153(4) Uani 0.502(8) 1 d G U P B 1
H18 H 0.326839 0.425440 0.058522 0.184 Uiso 0.502(8) 1 calc R U P B 1
O9 O 0.3487(5) 0.220(2) 0.1323(4) 0.174(6) Uani 0.502(8) 1 d G U P B 1
N4 N 0.3242(3) 0.1235(15) 0.0154(4) 0.132(4) Uani 0.502(8) 1 d DG U P B 1
C19 C 0.3058(7) 0.200(2) -0.0572(4) 0.189(7) Uani 0.502(8) 1 d DG U P B 1
H19A H 0.301729 0.069733 -0.088414 0.284 Uiso 0.502(8) 1 calc R U P B 1
H19B H 0.279371 0.270454 -0.067771 0.284 Uiso 0.502(8) 1 calc R U P B 1
H19C H 0.323725 0.310083 -0.064372 0.284 Uiso 0.502(8) 1 calc R U P B 1
C1A C 0.3330(6) -0.1169(16) 0.0284(5) 0.178(6) Uani 0.502(8) 1 d DG U P B 1
H1AA H 0.324648 -0.196400 -0.016442 0.267 Uiso 0.502(8) 1 calc R U P B 1
H1AB H 0.362341 -0.138202 0.056911 0.267 Uiso 0.502(8) 1 calc R U P B 1
H1AC H 0.318011 -0.178111 0.053586 0.267 Uiso 0.502(8) 1 calc R U P B 1
C1B C 0.3287(4) 0.1059(11) 0.0777(4) 0.137(4) Uani 0.498(8) 1 d G U P B -2
H1B H 0.328650 -0.054997 0.077478 0.165 Uiso 0.498(8) 1 calc R U P B -2
O10 O 0.3319(4) 0.1999(16) 0.1316(4) 0.120(4) Uani 0.498(8) 1 d G U P B -2
N1 N 0.3253(3) 0.2121(13) 0.0180(3) 0.105(3) Uani 0.498(8) 1 d DG U P B -2
C1C C 0.3216(5) 0.0859(19) -0.0435(4) 0.142(6) Uani 0.498(8) 1 d DG U P B -2
H1CA H 0.319474 0.191792 -0.080701 0.213 Uiso 0.498(8) 1 calc R U P B -2
H1CB H 0.345728 -0.009978 -0.031202 0.213 Uiso 0.498(8) 1 calc R U P B -2
H1CC H 0.297158 -0.009305 -0.060125 0.213 Uiso 0.498(8) 1 calc R U P B -2
C1D C 0.3251(6) 0.4582(13) 0.0142(5) 0.172(7) Uani 0.498(8) 1 d DG U P B -2
H1DA H 0.322445 0.504942 -0.032209 0.259 Uiso 0.498(8) 1 calc R U P B -2
H1DB H 0.302166 0.517977 0.021593 0.259 Uiso 0.498(8) 1 calc R U P B -2
H1DC H 0.350736 0.517366 0.050525 0.259 Uiso 0.498(8) 1 calc R U P B -2


_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
C1 C2 1.509(3) . ?
C1 O1 1.260(3) . ?
C1 O2 1.253(3) . ?
C2 C3 1.378(4) . ?
C2 C7 1.428(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 C6 1.412(4) . ?
C5 C14 1.477(4) . ?
C6 C7 1.424(3) . ?
C6 C8 1.415(4) . ?
C7 C11 1.430(4) . ?
C8 C9 1.366(4) . ?
C8 C13 1.477(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 C12 1.517(3) . ?
C12 O3 1.255(3) . ?
C12 O4 1.250(3) . ?
C13 O6 1.191(4) . ?
C13 O7 1.364(4) . ?
C14 O5 1.202(4) . ?
C14 O7 1.368(4) . ?
O1 Zn1 2.0461(18) . ?
O2 Zn1 2.0507(17) 5_666 ?
O3 Zn1 2.0610(17) 1_565 ?
O4 Zn1 2.0504(17) 5_676 ?
Zn1 Zn1 2.9898(6) 5_666 ?
Zn1 O8 1.984(11) . ?
Zn1 O8A 1.972(9) . ?
O8 C15 1.233(13) . ?
N2 C15 1.305(11) . ?
N2 C16 1.443(12) . ?
N2 C17 1.449(12) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O8A C15A 1.228(9) . ?
C15A H15A 0.9500 . ?
C15A N2A 1.310(8) . ?
N2A C17A 1.452(9) . ?
N2A C16A 1.436(8) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C18 H18 0.9500 . ?
C18 O9 1.2242 . ?
C18 N4 1.3625 . ?
N4 C19 1.4532 . ?
N4 C1A 1.4552 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1B 0.9500 . ?
C1B O10 1.2246 . ?
C1B N1 1.3636 . ?
N1 C1C 1.4519 . ?
N1 C1D 1.4553 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 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
O1 C1 C2 116.2(2) . . ?
O2 C1 C2 117.0(2) . . ?
O2 C1 O1 126.4(2) . . ?
C3 C2 C1 114.4(2) . . ?
C3 C2 C7 120.0(2) . . ?
C7 C2 C1 124.8(2) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 C14 119.4(3) . . ?
C6 C5 C14 119.6(3) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 C8 119.4(2) . . ?
C8 C6 C7 120.5(2) . . ?
C2 C7 C11 125.3(2) . . ?
C6 C7 C2 117.6(2) . . ?
C6 C7 C11 117.1(2) . . ?
C6 C8 C13 120.0(3) . . ?
C9 C8 C6 120.8(2) . . ?
C9 C8 C13 119.2(3) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C7 C11 C12 124.3(2) . . ?
C10 C11 C7 120.3(2) . . ?
C10 C11 C12 114.5(2) . . ?
O3 C12 C11 116.3(2) . . ?
O4 C12 C11 116.5(2) . . ?
O4 C12 O3 126.6(2) . . ?
O6 C13 C8 125.3(3) . . ?
O6 C13 O7 116.6(3) . . ?
O7 C13 C8 118.1(3) . . ?
O5 C14 C5 124.4(3) . . ?
O5 C14 O7 117.2(3) . . ?
O7 C14 C5 118.4(3) . . ?
C1 O1 Zn1 124.41(17) . . ?
C1 O2 Zn1 125.42(16) . 5_666 ?
C12 O3 Zn1 126.57(16) . 1_565 ?
C12 O4 Zn1 124.11(17) . 5_676 ?
C13 O7 C14 124.2(2) . . ?
O1 Zn1 O2 158.31(8) . 5_666 ?
O1 Zn1 O3 85.18(7) . 1_545 ?
O1 Zn1 O4 86.87(8) . 5_676 ?
O1 Zn1 Zn1 79.35(6) . 5_666 ?
O2 Zn1 O3 95.10(7) 5_666 1_545 ?
O2 Zn1 Zn1 79.45(5) 5_666 5_666 ?
O3 Zn1 Zn1 78.60(6) 1_545 5_666 ?
O4 Zn1 O2 85.05(7) 5_676 5_666 ?
O4 Zn1 O3 158.38(8) 5_676 1_545 ?
O4 Zn1 Zn1 80.18(6) 5_676 5_666 ?
O8 Zn1 O1 103.4(10) . . ?
O8 Zn1 O2 97.9(11) . 5_666 ?
O8 Zn1 O3 100.4(14) . 1_545 ?
O8 Zn1 O4 101.0(13) . 5_676 ?
O8 Zn1 Zn1 177.0(7) . 5_666 ?
O8A Zn1 O1 100.4(7) . . ?
C15 O8 Zn1 119.7(14) . . ?
C15 N2 C16 123.0(13) . . ?
C15 N2 C17 122.5(13) . . ?
C16 N2 C17 114.2(12) . . ?
O8 C15 N2 122.7(16) . . ?
O8 C15 H15 118.6 . . ?
N2 C15 H15 118.6 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15A O8A Zn1 123.0(11) . . ?
O8A C15A H15A 117.9 . . ?
O8A C15A N2A 124.3(11) . . ?
N2A C15A H15A 117.9 . . ?
C15A N2A C17A 122.3(9) . . ?
C15A N2A C16A 122.1(9) . . ?
C16A N2A C17A 115.5(8) . . ?
N2A C17A H17D 109.5 . . ?
N2A C17A H17E 109.5 . . ?
N2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N2A C16A H16D 109.5 . . ?
N2A C16A H16E 109.5 . . ?
N2A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O9 C18 H18 117.2 . . ?
O9 C18 N4 125.7 . . ?
N4 C18 H18 117.2 . . ?
C18 N4 C19 121.8 . . ?
C18 N4 C1A 120.5 . . ?
C19 N4 C1A 117.7 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C1A H1AA 109.5 . . ?
N4 C1A H1AB 109.5 . . ?
N4 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O10 C1B H1B 117.2 . . ?
O10 C1B N1 125.7 . . ?
N1 C1B H1B 117.2 . . ?
C1B N1 C1C 121.7 . . ?
C1B N1 C1D 120.5 . . ?
C1C N1 C1D 117.8 . . ?
N1 C1C H1CA 109.5 . . ?
N1 C1C H1CB 109.5 . . ?
N1 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N1 C1D H1DA 109.5 . . ?
N1 C1D H1DB 109.5 . . ?
N1 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 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
C1 C2 C3 C4 168.8(3) . . . . ?
C1 C2 C7 C6 -165.9(2) . . . . ?
C1 C2 C7 C11 14.5(4) . . . . ?
C2 C1 O1 Zn1 -141.86(17) . . . . ?
C2 C1 O2 Zn1 149.09(16) . . . 5_666 ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C2 C7 C11 C10 -173.9(2) . . . . ?
C2 C7 C11 C12 17.2(4) . . . . ?
C3 C2 C7 C6 3.1(3) . . . . ?
C3 C2 C7 C11 -176.5(2) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C14 179.4(3) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C4 C5 C6 C8 -178.6(3) . . . . ?
C4 C5 C14 O5 0.9(6) . . . . ?
C4 C5 C14 O7 -178.5(3) . . . . ?
C5 C6 C7 C2 -2.9(3) . . . . ?
C5 C6 C7 C11 176.8(2) . . . . ?
C5 C6 C8 C9 178.0(3) . . . . ?
C5 C6 C8 C13 -1.6(4) . . . . ?
C5 C14 O7 C13 -4.6(5) . . . . ?
C6 C5 C14 O5 179.2(4) . . . . ?
C6 C5 C14 O7 -0.3(5) . . . . ?
C6 C7 C11 C10 6.5(3) . . . . ?
C6 C7 C11 C12 -162.4(2) . . . . ?
C6 C8 C9 C10 3.9(4) . . . . ?
C6 C8 C13 O6 177.9(3) . . . . ?
C6 C8 C13 O7 -2.9(4) . . . . ?
C7 C2 C3 C4 -1.3(4) . . . . ?
C7 C6 C8 C9 -1.3(4) . . . . ?
C7 C6 C8 C13 179.0(2) . . . . ?
C7 C11 C12 O3 38.2(3) . . . . ?
C7 C11 C12 O4 -150.0(2) . . . . ?
C8 C6 C7 C2 176.5(2) . . . . ?
C8 C6 C7 C11 -3.8(3) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C8 C13 O7 C14 6.1(5) . . . . ?
C9 C8 C13 O6 -1.7(5) . . . . ?
C9 C8 C13 O7 177.5(3) . . . . ?
C9 C10 C11 C7 -4.1(4) . . . . ?
C9 C10 C11 C12 165.8(3) . . . . ?
C10 C11 C12 O3 -131.3(2) . . . . ?
C10 C11 C12 O4 40.5(3) . . . . ?
C11 C12 O3 Zn1 150.43(16) . . . 1_565 ?
C11 C12 O4 Zn1 -144.10(17) . . . 5_676 ?
C13 C8 C9 C10 -176.4(3) . . . . ?
C14 C5 C6 C7 -177.5(3) . . . . ?
C14 C5 C6 C8 3.1(4) . . . . ?
O1 C1 C2 C3 42.2(3) . . . . ?
O1 C1 C2 C7 -148.2(2) . . . . ?
O1 C1 O2 Zn1 -22.9(3) . . . 5_666 ?
O2 C1 C2 C3 -130.6(2) . . . . ?
O2 C1 C2 C7 38.9(3) . . . . ?
O2 C1 O1 Zn1 30.2(3) . . . . ?
O3 C12 O4 Zn1 26.7(3) . . . 5_676 ?
O4 C12 O3 Zn1 -20.4(3) . . . 1_565 ?
O5 C14 O7 C13 175.9(4) . . . . ?
O6 C13 O7 C14 -174.6(3) . . . . ?
Zn1 O8 C15 N2 176(2) . . . . ?
Zn1 O8A C15A N2A 176.3(14) . . . . ?
C16 N2 C15 O8 4(4) . . . . ?
C17 N2 C15 O8 178(3) . . . . ?
O8A C15A N2A C17A -177(2) . . . . ?
O8A C15A N2A C16A 1(2) . . . . ?
O9 C18 N4 C19 180.0 . . . . ?
O9 C18 N4 C1A -0.1 . . . . ?
O10 C1B N1 C1C 180.0 . . . . ?
O10 C1B N1 C1D 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pg01
_database_code_depnum_ccdc_archive 'CCDC 2312266'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_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         'C15 H4 N5 O6 Zn, C2 H8 N'
_chemical_formula_sum            'C17 H12 N6 O6 Zn'
_chemical_formula_weight         461.70
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3657(7)
_cell_length_b                   17.0847(14)
_cell_length_c                   9.5700(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.990(2)
_cell_angle_gamma                90
_cell_volume                     1767.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8456.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                3435
_reflns_number_total             4058
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+1.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(O3B)=Sof(O4B)=Sof(C14B)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(C14A)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 1.07990(2) 0.64697(2) 0.45530(3) 0.02708(8) Uani 1 1 d . . . . .
O1 O 0.89978(14) 0.66397(11) 0.40318(18) 0.0442(4) Uani 1 1 d . . . . .
O2 O 0.95132(14) 0.59517(10) 0.6082(2) 0.0460(4) Uani 1 1 d . . . . .
O5 O 0.35347(15) 0.58872(9) 0.8140(2) 0.0446(4) Uani 1 1 d . . . . .
O6 O 0.41867(15) 0.82181(9) 0.6280(2) 0.0433(4) Uani 1 1 d . . . . .
N5 N 0.15497(15) 0.71517(10) 0.6385(2) 0.0304(4) Uani 1 1 d . . . . .
N1 N 0.37691(15) 0.70175(10) 0.70289(19) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.07810(15) 0.75248(10) 0.6983(2) 0.0328(4) Uani 1 1 d . . . . .
N3 N 0.14514(15) 0.78752(10) 0.8161(2) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.26741(16) 0.77578(10) 0.8398(2) 0.0342(4) Uani 1 1 d . . . . .
O3A O 0.8053(2) 0.44738(18) 0.4945(4) 0.0371(9) Uani 0.754(10) 1 d . . P A 1
C6 C 0.58376(17) 0.63852(11) 0.6380(2) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.51376(17) 0.59154(11) 0.7047(2) 0.0284(4) Uani 1 1 d . . . . .
O4A O 0.9039(2) 0.45409(18) 0.7337(5) 0.0406(9) Uani 0.754(10) 1 d . . P A 1
C00F C 0.26826(18) 0.73139(11) 0.7276(2) 0.0288(4) Uani 1 1 d . . . . .
N6 N 0.86660(19) 0.47977(13) 1.1650(2) 0.0499(5) Uani 1 1 d . . . . .
H6A H 0.828975 0.461141 1.229454 0.060 Uiso 1 1 calc R U . . .
H6B H 0.945305 0.493296 1.217408 0.060 Uiso 1 1 calc R U . . .
C7 C 0.68732(17) 0.60575(11) 0.6024(2) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.55185(17) 0.71825(11) 0.6072(2) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.75433(18) 0.65651(12) 0.5359(2) 0.0313(4) Uani 1 1 d . . . . .
C9 C 0.40949(18) 0.62446(12) 0.7457(2) 0.0301(4) Uani 1 1 d . . . . .
C8 C 0.44627(18) 0.75353(12) 0.6448(2) 0.0299(4) Uani 1 1 d . . . . .
C1 C 0.87597(19) 0.63494(13) 0.5139(3) 0.0350(5) Uani 1 1 d . . . . .
C12 C 0.6405(2) 0.48088(13) 0.6965(3) 0.0419(5) Uani 1 1 d . . . . .
H12 H 0.657842 0.426741 0.714216 0.050 Uiso 1 1 calc R U . . .
C13 C 0.71364(19) 0.52471(12) 0.6364(3) 0.0348(5) Uani 1 1 d . . . . .
C11 C 0.5411(2) 0.51382(13) 0.7323(3) 0.0387(5) Uani 1 1 d . . . . .
H11 H 0.492706 0.482499 0.775650 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7169(2) 0.73272(13) 0.5029(3) 0.0392(5) Uani 1 1 d . . . . .
H3 H 0.759993 0.764749 0.453862 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6167(2) 0.76419(13) 0.5399(3) 0.0376(5) Uani 1 1 d . . . . .
H4 H 0.593868 0.817370 0.518276 0.045 Uiso 1 1 calc R U . . .
C14A C 0.8188(4) 0.4753(2) 0.6215(7) 0.0301(10) Uani 0.754(10) 1 d . . P A 1
C15 C 0.8716(3) 0.41638(19) 1.0616(4) 0.0659(8) Uani 1 1 d . . . . .
H15A H 0.926987 0.374877 1.114798 0.099 Uiso 1 1 calc R U . . .
H15B H 0.902647 0.437371 0.984377 0.099 Uiso 1 1 calc R U . . .
H15C H 0.788440 0.394901 1.017139 0.099 Uiso 1 1 calc R U . . .
C16 C 0.8009(4) 0.5501(2) 1.0943(4) 0.0779(10) Uani 1 1 d . . . . .
H16A H 0.799971 0.588750 1.169634 0.117 Uiso 1 1 calc R U . . .
H16B H 0.715759 0.536325 1.037967 0.117 Uiso 1 1 calc R U . . .
H16C H 0.843040 0.572213 1.028188 0.117 Uiso 1 1 calc R U . . .
O3B O 0.7744(8) 0.4863(8) 0.4142(14) 0.058(5) Uani 0.246(10) 1 d . . P A 2
O4B O 0.8782(11) 0.4412(5) 0.638(2) 0.056(5) Uani 0.246(10) 1 d . . P A 2
C14B C 0.7962(12) 0.4828(10) 0.545(2) 0.039(3) Uani 0.246(10) 1 d . . P A 2


_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 O1 1.9732(15) . ?
Zn1 N5 2.0582(17) 1_655 ?
Zn1 N3 2.0460(17) 4_675 ?
Zn1 O3A 2.036(3) 3_766 ?
Zn1 C1 2.556(2) . ?
Zn1 C14A 2.598(4) 3_766 ?
Zn1 O4B 1.885(11) 3_766 ?
O1 C1 1.273(3) . ?
O2 C1 1.237(3) . ?
O5 C9 1.209(2) . ?
O6 C8 1.206(2) . ?
N5 N4 1.344(2) . ?
N5 C00F 1.335(3) . ?
N1 C00F 1.420(2) . ?
N1 C9 1.398(3) . ?
N1 C8 1.408(3) . ?
N4 N3 1.296(2) . ?
N3 N2 1.352(2) . ?
N2 C00F 1.317(3) . ?
O3A C14A 1.269(5) . ?
C6 C10 1.414(3) . ?
C6 C7 1.436(2) . ?
C6 C5 1.417(3) . ?
C10 C9 1.470(3) . ?
C10 C11 1.371(3) . ?
O4A C14A 1.256(6) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C15 1.480(4) . ?
N6 C16 1.465(4) . ?
C7 C2 1.427(3) . ?
C7 C13 1.432(3) . ?
C5 C8 1.483(2) . ?
C5 C4 1.366(3) . ?
C2 C1 1.507(3) . ?
C2 C3 1.376(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(3) . ?
C12 C11 1.396(3) . ?
C13 C14A 1.506(4) . ?
C13 C14B 1.635(16) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 H4 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O3B C14B 1.196(18) . ?
O4B C14B 1.288(18) . ?

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
O1 Zn1 N5 104.88(7) . 1_655 ?
O1 Zn1 N3 108.13(7) . 4_675 ?
O1 Zn1 O3A 135.69(9) . 3_766 ?
O1 Zn1 C1 29.18(7) . . ?
O1 Zn1 C14A 124.23(11) . 3_766 ?
N5 Zn1 C1 91.37(7) 1_655 . ?
N5 Zn1 C14A 126.36(13) 1_655 3_766 ?
N3 Zn1 N5 96.13(7) 4_675 1_655 ?
N3 Zn1 C1 136.25(7) 4_675 . ?
N3 Zn1 C14A 88.52(11) 4_675 3_766 ?
O3A Zn1 N5 100.40(11) 3_766 1_655 ?
O3A Zn1 N3 104.58(10) 3_766 4_675 ?
O3A Zn1 C1 116.31(9) 3_766 . ?
O3A Zn1 C14A 28.66(13) 3_766 3_766 ?
C1 Zn1 C14A 120.57(9) . 3_766 ?
O4B Zn1 O1 113.1(4) 3_766 . ?
O4B Zn1 C1 114.7(3) 3_766 . ?
C1 O1 Zn1 101.71(14) . . ?
N4 N5 Zn1 118.58(13) . 1_455 ?
C00F N5 Zn1 136.51(13) . 1_455 ?
C00F N5 N4 104.80(16) . . ?
C9 N1 C00F 116.95(16) . . ?
C9 N1 C8 125.38(15) . . ?
C8 N1 C00F 117.58(16) . . ?
N3 N4 N5 107.74(15) . . ?
N4 N3 Zn1 125.81(13) . 4_476 ?
N4 N3 N2 112.01(16) . . ?
N2 N3 Zn1 122.17(14) . 4_476 ?
C00F N2 N3 102.41(17) . . ?
C14A O3A Zn1 101.1(3) . 3_766 ?
C10 C6 C7 120.17(17) . . ?
C10 C6 C5 119.74(16) . . ?
C5 C6 C7 120.09(17) . . ?
C6 C10 C9 121.04(17) . . ?
C11 C10 C6 120.73(18) . . ?
C11 C10 C9 118.23(18) . . ?
N5 C00F N1 122.44(18) . . ?
N2 C00F N5 113.04(17) . . ?
N2 C00F N1 124.51(18) . . ?
H6A N6 H6B 107.6 . . ?
C15 N6 H6A 108.7 . . ?
C15 N6 H6B 108.7 . . ?
C16 N6 H6A 108.7 . . ?
C16 N6 H6B 108.7 . . ?
C16 N6 C15 114.3(2) . . ?
C2 C7 C6 117.27(17) . . ?
C2 C7 C13 125.86(17) . . ?
C13 C7 C6 116.87(18) . . ?
C6 C5 C8 120.96(17) . . ?
C4 C5 C6 120.63(17) . . ?
C4 C5 C8 118.40(18) . . ?
C7 C2 C1 123.55(18) . . ?
C3 C2 C7 120.49(18) . . ?
C3 C2 C1 115.57(18) . . ?
O5 C9 N1 119.95(18) . . ?
O5 C9 C10 123.58(19) . . ?
N1 C9 C10 116.46(17) . . ?
O6 C8 N1 120.40(17) . . ?
O6 C8 C5 123.88(18) . . ?
N1 C8 C5 115.72(16) . . ?
O1 C1 Zn1 49.11(10) . . ?
O1 C1 C2 117.5(2) . . ?
O2 C1 Zn1 74.56(12) . . ?
O2 C1 O1 122.94(19) . . ?
O2 C1 C2 119.4(2) . . ?
C2 C1 Zn1 160.78(16) . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C13 C14A 129.6(2) . . ?
C7 C13 C14B 114.6(7) . . ?
C12 C13 C7 120.81(18) . . ?
C12 C13 C14A 109.6(2) . . ?
C12 C13 C14B 120.6(6) . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O3A C14A Zn1 50.3(2) . 3_766 ?
O3A C14A C13 115.8(4) . . ?
O4A C14A Zn1 73.7(3) . 3_766 ?
O4A C14A O3A 122.9(4) . . ?
O4A C14A C13 120.3(4) . . ?
C13 C14A Zn1 155.7(2) . 3_766 ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3B C14B C13 124.8(13) . . ?
O3B C14B O4B 128.6(16) . . ?
O4B C14B C13 106.3(13) . . ?

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 O1 C1 O2 -11.3(3) . . . . ?
Zn1 O1 C1 C2 163.26(15) . . . . ?
Zn1 N5 N4 N3 176.22(13) 1_455 . . . ?
Zn1 N5 C00F N1 3.6(3) 1_455 . . . ?
Zn1 N5 C00F N2 -175.22(15) 1_455 . . . ?
Zn1 N3 N2 C00F 179.73(13) 4_476 . . . ?
Zn1 O3A C14A O4A 13.0(4) 3_766 . . . ?
Zn1 O3A C14A C13 -156.1(2) 3_766 . . . ?
Zn1 O4B C14B C13 149.7(6) 3_766 . . . ?
Zn1 O4B C14B O3B -24.2(18) 3_766 . . . ?
N5 N4 N3 Zn1 -179.36(13) . . . 4_476 ?
N5 N4 N3 N2 0.2(2) . . . . ?
N4 N5 C00F N1 179.37(18) . . . . ?
N4 N5 C00F N2 0.6(2) . . . . ?
N4 N3 N2 C00F 0.1(2) . . . . ?
N3 N2 C00F N5 -0.4(2) . . . . ?
N3 N2 C00F N1 -179.18(18) . . . . ?
C6 C10 C9 O5 -173.5(2) . . . . ?
C6 C10 C9 N1 5.7(3) . . . . ?
C6 C10 C11 C12 1.1(4) . . . . ?
C6 C7 C2 C1 170.05(19) . . . . ?
C6 C7 C2 C3 -2.4(3) . . . . ?
C6 C7 C13 C12 1.6(3) . . . . ?
C6 C7 C13 C14A -175.8(3) . . . . ?
C6 C7 C13 C14B 159.2(7) . . . . ?
C6 C5 C8 O6 176.2(2) . . . . ?
C6 C5 C8 N1 -4.0(3) . . . . ?
C6 C5 C4 C3 -1.0(3) . . . . ?
C10 C6 C7 C2 -179.68(19) . . . . ?
C10 C6 C7 C13 0.6(3) . . . . ?
C10 C6 C5 C8 0.4(3) . . . . ?
C10 C6 C5 C4 -178.6(2) . . . . ?
C00F N5 N4 N3 -0.5(2) . . . . ?
C00F N1 C9 O5 -7.4(3) . . . . ?
C00F N1 C9 C10 173.34(18) . . . . ?
C00F N1 C8 O6 5.6(3) . . . . ?
C00F N1 C8 C5 -174.23(18) . . . . ?
C7 C6 C10 C9 178.32(19) . . . . ?
C7 C6 C10 C11 -2.0(3) . . . . ?
C7 C6 C5 C8 -179.18(19) . . . . ?
C7 C6 C5 C4 1.8(3) . . . . ?
C7 C2 C1 Zn1 -169.7(4) . . . . ?
C7 C2 C1 O1 148.9(2) . . . . ?
C7 C2 C1 O2 -36.3(3) . . . . ?
C7 C2 C3 C4 3.4(4) . . . . ?
C7 C13 C14A Zn1 -132.0(7) . . . 3_766 ?
C7 C13 C14A O3A -82.8(4) . . . . ?
C7 C13 C14A O4A 107.7(4) . . . . ?
C7 C13 C14B O3B -49.6(15) . . . . ?
C7 C13 C14B O4B 136.2(9) . . . . ?
C5 C6 C10 C9 -1.3(3) . . . . ?
C5 C6 C10 C11 178.4(2) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C5 C6 C7 C13 -179.81(19) . . . . ?
C2 C7 C13 C12 -178.0(2) . . . . ?
C2 C7 C13 C14A 4.5(5) . . . . ?
C2 C7 C13 C14B -20.5(7) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C9 N1 C00F N5 -79.6(3) . . . . ?
C9 N1 C00F N2 99.1(2) . . . . ?
C9 N1 C8 O6 -170.8(2) . . . . ?
C9 N1 C8 C5 9.3(3) . . . . ?
C9 C10 C11 C12 -179.2(2) . . . . ?
C8 N1 C00F N5 103.7(2) . . . . ?
C8 N1 C00F N2 -77.6(3) . . . . ?
C8 N1 C9 O5 169.1(2) . . . . ?
C8 N1 C9 C10 -10.2(3) . . . . ?
C8 C5 C4 C3 180.0(2) . . . . ?
C1 C2 C3 C4 -169.7(2) . . . . ?
C12 C13 C14A Zn1 50.4(9) . . . 3_766 ?
C12 C13 C14A O3A 99.5(3) . . . . ?
C12 C13 C14A O4A -70.0(4) . . . . ?
C12 C13 C14B O3B 108.0(13) . . . . ?
C12 C13 C14B O4B -66.2(10) . . . . ?
C13 C7 C2 C1 -10.3(3) . . . . ?
C13 C7 C2 C3 177.2(2) . . . . ?
C13 C12 C11 C10 1.2(4) . . . . ?
C11 C10 C9 O5 6.8(3) . . . . ?
C11 C10 C9 N1 -174.0(2) . . . . ?
C11 C12 C13 C7 -2.6(4) . . . . ?
C11 C12 C13 C14A 175.3(3) . . . . ?
C11 C12 C13 C14B -158.8(8) . . . . ?
C3 C2 C1 Zn1 3.2(6) . . . . ?
C3 C2 C1 O1 -38.3(3) . . . . ?
C3 C2 C1 O2 136.5(2) . . . . ?
C4 C5 C8 O6 -4.8(3) . . . . ?
C4 C5 C8 N1 175.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2312267'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_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         'C16 H7 N10 O7 Zn2, 2(H2 O), C2 H8 N'
_chemical_formula_sum            'C18 H19 N11 O9 Zn2'
_chemical_formula_weight         664.18
_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'
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      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                   8.7045(3)
_cell_length_b                   15.5177(5)
_cell_length_c                   18.7098(6)
_cell_angle_alpha                110.770(2)
_cell_angle_beta                 92.200(2)
_cell_angle_gamma                91.272(2)
_cell_volume                     2359.49(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.17
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.7040.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2427
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43035
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.529
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3868
_reflns_number_total             8292
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.1002
_refine_ls_restrained_S_all      1.010
_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)+(0.1581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.3087
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 N5(H5A,H5B), O2W(H2WA,H2WB), O4W(H4WA,H4WB)
1.b Free rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
1.c Rotating group:
 N10(H10A,H10B)
1.d Secondary CH2 refined with riding coordinates:
 N4C(H4CA,H4CB), N1C(H1CA,H1CB)
1.e Aromatic/amide H refined with riding coordinates:
 O5(H5), O10(H10), C3(H3), C9(H9), C24(H24), C18(H18), C23(H23), C4(H4),
 C8(H8), C19(H19)
1.f Idealised Me refined as rotating group:
 C6C(H6CA,H6CB,H6CC), C3C(H3CA,H3CB,H3CC), C5C(H5CA,H5CB,H5CC), C2C(H2CA,H2CB,
 H2CC)
;
_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 0.4317(2) 0.29375(10) 0.75269(10) 0.0411(5) Uani 1 1 d . . . . .
Zn2 Zn 0.1150(2) 0.42278(10) 0.75422(10) 0.0415(5) Uani 1 1 d . . . . .
Zn4 Zn 0.4614(2) 0.94987(10) 0.84011(10) 0.0422(5) Uani 1 1 d . . . . .
Zn3 Zn 0.1219(2) 0.84291(10) 0.84219(10) 0.0424(5) Uani 1 1 d . . . . .
O11 O 0.2420(11) -0.0060(5) 0.2430(5) 0.044(2) Uani 1 1 d . . . . .
O12 O 0.1932(11) 0.2858(5) 0.2447(4) 0.045(2) Uani 1 1 d . . . . .
O8 O 0.4385(10) 0.8748(5) 0.7307(5) 0.044(2) Uani 1 1 d . . . . .
O9 O 0.4386(11) 0.7405(6) 0.7508(5) 0.044(2) Uani 1 1 d . . . . .
O14 O 0.1603(12) 0.8179(6) 0.3454(5) 0.050(2) Uani 1 1 d . . . . .
O5 O 0.2776(10) 0.3754(5) 0.8013(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.280543 0.395556 0.855586 0.050 Uiso 1 1 calc R U . . .
O4 O 0.2916(11) 0.4576(6) 0.6450(5) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.1106(11) 0.3536(6) 0.6439(5) 0.049(2) Uani 1 1 d . . . . .
O7 O 0.1164(12) 0.9712(6) 0.7485(5) 0.049(2) Uani 1 1 d . . . . .
O13 O 0.3202(11) 0.5429(6) 0.3456(5) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.2338(11) 0.1622(6) 0.6450(5) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.1209(10) 0.8209(5) 0.7307(5) 0.045(2) Uani 1 1 d . . . . .
O10 O 0.2995(11) 0.9161(6) 0.8921(5) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.308320 0.937165 0.946423 0.058 Uiso 1 1 calc R U . . .
O1 O 0.4138(11) 0.2658(6) 0.6414(5) 0.048(2) Uani 1 1 d . . . . .
O1W O 0.2987(13) 0.4489(7) 0.9610(6) 0.061(3) Uani 1 1 d G . . . .
H1WA H 0.239420 0.430020 0.989230 0.091 Uiso 1 1 d G U . . .
H1WB H 0.391491 0.439790 0.975012 0.091 Uiso 1 1 d G U . . .
N14 N 0.3277(13) 0.0719(7) 0.1225(6) 0.041(3) Uani 1 1 d . . . . .
N20 N 0.2387(13) 0.6799(7) 0.3462(6) 0.041(3) Uani 1 1 d . . . . .
N17 N 0.2932(14) 0.6072(7) 0.1503(6) 0.041(3) Uani 1 1 d . . . . .
N16 N 0.1474(14) 0.5869(8) 0.1504(6) 0.046(3) Uani 1 1 d . . . . .
O3W O 0.4353(13) 0.6195(7) 0.9877(6) 0.060(3) Uani 1 1 d G . . . .
H3WA H 0.377796 0.582677 1.002063 0.090 Uiso 1 1 d G U . . .
H3WB H 0.436315 0.672015 1.025669 0.090 Uiso 1 1 d G U . . .
N3 N 0.1110(14) 0.6898(7) 0.8999(6) 0.048(3) Uani 1 1 d . . . . .
N13 N 0.2716(13) 0.0505(7) 0.0494(6) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.1195(14) 0.7126(7) 0.8366(6) 0.048(3) Uani 1 1 d . . . . .
N11 N 0.0865(13) 0.1075(6) 0.1223(6) 0.043(3) Uani 1 1 d . . . . .
N6 N 0.4684(14) 1.0745(7) 0.8342(6) 0.048(3) Uani 1 1 d . . . . .
N18 N 0.3506(13) 0.6482(7) 0.2229(6) 0.044(3) Uani 1 1 d . . . . .
N12 N 0.1274(13) 0.0717(7) 0.0480(6) 0.042(3) Uani 1 1 d . . . . .
N19 N 0.2179(13) 0.1391(7) 0.2448(6) 0.047(3) Uani 1 1 d . . . . .
N15 N 0.1042(13) 0.6072(7) 0.2224(6) 0.045(3) Uani 1 1 d . . . . .
N5 N 0.1219(13) 0.6212(7) 0.7018(6) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.176090 0.574976 0.674231 0.058 Uiso 1 1 d R U . . .
H5B H 0.131660 0.675266 0.696721 0.058 Uiso 1 1 d R U . . .
N7 N 0.4612(14) 1.1967(7) 0.8007(6) 0.047(3) Uani 1 1 d . . . . .
N10 N 0.4210(14) 1.0502(7) 0.7010(6) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.410684 0.992173 0.697218 0.057 Uiso 1 1 d R U . . .
H10B H 0.335785 1.066857 0.683483 0.057 Uiso 1 1 d R U . . .
N4 N 0.1082(14) 0.6005(7) 0.8802(7) 0.050(3) Uani 1 1 d . . . . .
N1 N 0.1158(13) 0.5601(7) 0.8029(6) 0.044(3) Uani 1 1 d . . . . .
N9 N 0.5040(15) 1.1524(7) 0.8964(7) 0.055(3) Uani 1 1 d . . . . .
N4C N 0.5191(15) 0.6710(8) 0.8645(7) 0.059(3) Uani 1 1 d . . . . .
H4CA H 0.444206 0.664421 0.895032 0.070 Uiso 1 1 calc R U . . .
H4CB H 0.482042 0.706456 0.838564 0.070 Uiso 1 1 calc R U . . .
O2W O -0.0154(13) 0.6066(8) 1.0187(7) 0.076(3) Uani 1 1 d . . . . .
H2WA H 0.049151 0.608803 1.056050 0.114 Uiso 1 1 d R U . . .
H2WB H 0.042021 0.613443 0.983940 0.114 Uiso 1 1 d R U . . .
C25 C 0.1786(15) 0.8658(8) 0.6264(7) 0.039(3) Uani 1 1 d . . . . .
N8 N 0.5001(16) 1.2244(7) 0.8764(7) 0.062(3) Uani 1 1 d . . . . .
C17 C 0.3569(15) 0.7392(8) 0.6275(7) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.2402(13) 0.0767(8) 0.2825(7) 0.040(3) Uani 1 1 d . . . . .
C15 C 0.2081(16) 0.1057(8) 0.1648(7) 0.039(3) Uani 1 1 d . . . . .
C10 C 0.2188(15) 0.3412(7) 0.5276(7) 0.035(3) Uani 1 1 d . . . . .
C3 C 0.2934(16) 0.0882(8) 0.4834(7) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.314054 0.046571 0.509165 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2537(15) 0.7514(7) 0.5076(7) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.2633(15) 0.7857(7) 0.5878(7) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.2066(16) 0.2689(8) 0.3664(7) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.1955(15) 0.3934(8) 0.4821(7) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.180629 0.457287 0.507728 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2782(16) 0.1804(8) 0.5265(7) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.2550(15) 0.1139(8) 0.3655(7) 0.038(3) Uani 1 1 d . . . . .
C30 C 0.2300(15) 0.6446(8) 0.2653(7) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.3155(15) 0.6634(8) 0.4672(8) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.1137(16) 0.9143(8) 0.5858(7) 0.044(3) Uani 1 1 d . . . . .
H24 H 0.063763 0.969630 0.612320 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2073(16) 0.3906(8) 0.6112(8) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.2349(15) 0.2080(8) 0.4067(7) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.1893(16) 0.7719(8) 0.3828(8) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.1871(14) 0.8030(8) 0.4660(7) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.4136(15) 0.6547(8) 0.5862(8) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.471852 0.622845 0.612219 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1187(15) 0.8849(8) 0.5062(8) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.075132 0.921098 0.479465 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2797(15) 0.0538(8) 0.4039(7) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.287221 -0.010294 0.376247 0.051 Uiso 1 1 calc R U . . .
C1 C 0.3077(18) 0.2013(8) 0.6138(9) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.1916(16) 0.3629(8) 0.4051(8) 0.045(3) Uani 1 1 d . . . . .
H8 H 0.179062 0.404058 0.378127 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3874(16) 0.6147(8) 0.5066(7) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.419385 0.554001 0.479950 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1214(16) 0.6298(8) 0.7762(8) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.1290(12) 0.8927(9) 0.7082(8) 0.044(3) Uani 1 1 d . . . . .
C16 C 0.4244(12) 0.7833(8) 0.7105(8) 0.049(4) Uani 1 1 d . . . . .
C28 C 0.2917(16) 0.6215(8) 0.3835(8) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.2465(15) 0.2439(8) 0.4886(7) 0.040(3) Uani 1 1 d . . . . .
N1C N 0.002(2) 0.8656(10) 1.1474(10) 0.092(5) Uani 1 1 d . . . . .
H1CA H 0.089996 0.863445 1.121858 0.111 Uiso 1 1 calc R U . . .
H1CB H -0.009681 0.924964 1.178529 0.111 Uiso 1 1 calc R U . . .
C32 C 0.4477(18) 1.1044(9) 0.7764(8) 0.051(4) Uani 1 1 d . . . . .
C6C C 0.550(2) 0.5801(9) 0.8093(9) 0.066(5) Uani 1 1 d . . . . .
H6CA H 0.465774 0.560178 0.769934 0.098 Uiso 1 1 calc R U . . .
H6CB H 0.557451 0.535779 0.835668 0.098 Uiso 1 1 calc R U . . .
H6CC H 0.646786 0.583322 0.785297 0.098 Uiso 1 1 calc R U . . .
O4W O 0.197(2) 0.8450(10) 1.0295(9) 0.128(6) Uani 1 1 d . . . . .
H4WA H 0.178141 0.813237 0.981224 0.191 Uiso 1 1 d R U . . .
H4WB H 0.278991 0.820857 1.041834 0.191 Uiso 1 1 d R U . . .
C3C C 0.013(4) 0.8103(14) 1.1896(11) 0.139(12) Uani 1 1 d . . . . .
H3CA H 0.035022 0.747645 1.156255 0.208 Uiso 1 1 calc R U . . .
H3CB H -0.084835 0.809306 1.213730 0.208 Uiso 1 1 calc R U . . .
H3CC H 0.095672 0.834242 1.229246 0.208 Uiso 1 1 calc R U . . .
C5C C 0.654(2) 0.7199(12) 0.9135(9) 0.075(5) Uani 1 1 d . . . . .
H5CA H 0.722144 0.743682 0.883726 0.112 Uiso 1 1 calc R U . . .
H5CB H 0.709433 0.677261 0.932164 0.112 Uiso 1 1 calc R U . . .
H5CC H 0.619439 0.771407 0.957094 0.112 Uiso 1 1 calc R U . . .
C2C C -0.132(3) 0.8328(16) 1.0921(14) 0.129(9) Uani 1 1 d . . . . .
H2CA H -0.096912 0.792809 1.042441 0.194 Uiso 1 1 calc R U . . .
H2CB H -0.182233 0.885836 1.086140 0.194 Uiso 1 1 calc R U . . .
H2CC H -0.204803 0.797998 1.111096 0.194 Uiso 1 1 calc R U . . .
C14 C 0.2041(14) 0.2362(8) 0.2838(7) 0.042(3) Uani 1 1 d . . . . .


_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 O5 1.894(8) . ?
Zn1 O1 1.970(9) . ?
Zn1 N18 2.044(12) 2_666 ?
Zn1 N7 2.024(11) 1_545 ?
Zn2 O5 1.931(8) . ?
Zn2 O3 1.958(9) . ?
Zn2 N15 2.054(12) 2_566 ?
Zn2 N1 1.998(10) . ?
Zn4 O8 1.963(9) . ?
Zn4 O10 1.908(9) . ?
Zn4 N14 2.017(11) 2_666 ?
Zn4 N6 1.975(10) . ?
Zn3 O6 1.990(9) . ?
Zn3 O10 1.901(9) . ?
Zn3 N2 1.987(10) . ?
Zn3 N11 2.029(11) 2_566 ?
O11 C13 1.234(14) . ?
O12 C14 1.239(14) . ?
O8 C16 1.336(14) . ?
O9 C16 1.172(15) . ?
O14 C29 1.189(14) . ?
O5 H5 0.9500 . ?
O4 C12 1.218(15) . ?
O3 C12 1.296(16) . ?
O7 C27 1.193(14) . ?
O13 C28 1.211(14) . ?
O2 C1 1.176(16) . ?
O6 C27 1.325(15) . ?
O10 H10 0.9500 . ?
O1 C1 1.296(17) . ?
O1W H1WA 0.8699 . ?
O1W H1WB 0.8697 . ?
N14 N13 1.356(14) . ?
N14 C15 1.334(16) . ?
N20 C30 1.414(15) . ?
N20 C29 1.431(16) . ?
N20 C28 1.401(15) . ?
N17 N16 1.301(15) . ?
N17 N18 1.348(14) . ?
N16 N15 1.342(14) . ?
O3W H3WA 0.8694 . ?
O3W H3WB 0.8701 . ?
N3 N2 1.356(14) . ?
N3 N4 1.300(14) . ?
N13 N12 1.307(14) . ?
N2 C31 1.378(16) . ?
N11 N12 1.367(14) . ?
N11 C15 1.306(16) . ?
N6 N9 1.368(15) . ?
N6 C32 1.327(17) . ?
N18 C30 1.351(16) . ?
N19 C13 1.399(15) . ?
N19 C15 1.398(16) . ?
N19 C14 1.433(15) . ?
N15 C30 1.325(16) . ?
N5 H5A 0.8801 . ?
N5 H5B 0.8799 . ?
N5 C31 1.350(16) . ?
N7 N8 1.354(16) . ?
N7 C32 1.341(16) . ?
N10 H10A 0.8802 . ?
N10 H10B 0.8802 . ?
N10 C32 1.370(17) . ?
N4 N1 1.362(15) . ?
N1 C31 1.344(16) . ?
N9 N8 1.299(15) . ?
N4C H4CA 0.9100 . ?
N4C H4CB 0.9100 . ?
N4C C6C 1.460(17) . ?
N4C C5C 1.48(2) . ?
O2W H2WA 0.8697 . ?
O2W H2WB 0.8696 . ?
C25 C26 1.433(17) . ?
C25 C24 1.362(17) . ?
C25 C27 1.521(18) . ?
C17 C26 1.447(17) . ?
C17 C18 1.378(17) . ?
C17 C16 1.545(18) . ?
C13 C5 1.451(17) . ?
C10 C9 1.380(16) . ?
C10 C12 1.486(17) . ?
C10 C11 1.455(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(17) . ?
C3 C4 1.390(17) . ?
C21 C26 1.400(17) . ?
C21 C20 1.434(17) . ?
C21 C22 1.419(17) . ?
C7 C6 1.423(17) . ?
C7 C8 1.391(17) . ?
C7 C14 1.444(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.347(17) . ?
C2 C1 1.56(2) . ?
C2 C11 1.429(17) . ?
C5 C6 1.406(17) . ?
C5 C4 1.379(17) . ?
C20 C19 1.374(17) . ?
C20 C28 1.470(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.398(18) . ?
C6 C11 1.432(17) . ?
C29 C22 1.457(17) . ?
C22 C23 1.388(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(18) . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C19 H19 0.9500 . ?
N1C H1CA 0.9100 . ?
N1C H1CB 0.9100 . ?
N1C C3C 1.36(2) . ?
N1C C2C 1.48(3) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
O4W H4WA 0.8698 . ?
O4W H4WB 0.8705 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 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
O5 Zn1 O1 109.9(4) . . ?
O5 Zn1 N18 113.6(4) . 2_666 ?
O5 Zn1 N7 110.9(4) . 1_545 ?
O1 Zn1 N18 100.4(4) . 2_666 ?
O1 Zn1 N7 123.6(4) . 1_545 ?
N7 Zn1 N18 97.2(4) 1_545 2_666 ?
O5 Zn2 O3 107.5(4) . . ?
O5 Zn2 N15 115.2(4) . 2_566 ?
O5 Zn2 N1 109.7(4) . . ?
O3 Zn2 N15 100.0(4) . 2_566 ?
O3 Zn2 N1 125.2(4) . . ?
N1 Zn2 N15 98.8(4) . 2_566 ?
O8 Zn4 N14 107.1(4) . 2_666 ?
O8 Zn4 N6 99.9(4) . . ?
O10 Zn4 O8 109.0(4) . . ?
O10 Zn4 N14 113.0(4) . 2_666 ?
O10 Zn4 N6 119.3(4) . . ?
N6 Zn4 N14 107.3(5) . 2_666 ?
O6 Zn3 N11 106.4(4) . 2_566 ?
O10 Zn3 O6 109.5(4) . . ?
O10 Zn3 N2 115.7(4) . . ?
O10 Zn3 N11 117.6(4) . 2_566 ?
N2 Zn3 O6 98.7(4) . . ?
N2 Zn3 N11 106.9(5) . 2_566 ?
C16 O8 Zn4 118.3(8) . . ?
Zn1 O5 Zn2 128.1(5) . . ?
Zn1 O5 H5 116.0 . . ?
Zn2 O5 H5 116.0 . . ?
C12 O3 Zn2 110.5(8) . . ?
C27 O6 Zn3 118.9(8) . . ?
Zn4 O10 H10 117.9 . . ?
Zn3 O10 Zn4 124.2(5) . . ?
Zn3 O10 H10 117.9 . . ?
C1 O1 Zn1 106.9(9) . . ?
H1WA O1W H1WB 104.5 . . ?
N13 N14 Zn4 128.5(8) . 2_666 ?
C15 N14 Zn4 127.3(9) . 2_666 ?
C15 N14 N13 104.1(11) . . ?
C30 N20 C29 116.8(10) . . ?
C28 N20 C30 117.5(10) . . ?
C28 N20 C29 125.7(10) . . ?
N16 N17 N18 109.8(10) . . ?
N17 N16 N15 110.2(11) . . ?
H3WA O3W H3WB 104.6 . . ?
N4 N3 N2 109.5(10) . . ?
N12 N13 N14 110.7(10) . . ?
N3 N2 Zn3 122.0(8) . . ?
N3 N2 C31 105.3(10) . . ?
C31 N2 Zn3 132.7(9) . . ?
N12 N11 Zn3 125.7(9) . 2_566 ?
C15 N11 Zn3 127.5(9) . 2_566 ?
C15 N11 N12 106.7(11) . . ?
N9 N6 Zn4 122.7(9) . . ?
C32 N6 Zn4 132.6(9) . . ?
C32 N6 N9 104.6(10) . . ?
N17 N18 Zn1 121.9(9) . 2_666 ?
N17 N18 C30 103.4(11) . . ?
C30 N18 Zn1 134.5(9) . 2_666 ?
N13 N12 N11 106.9(10) . . ?
C13 N19 C14 123.4(11) . . ?
C15 N19 C13 118.8(10) . . ?
C15 N19 C14 117.8(11) . . ?
N16 N15 Zn2 121.7(9) . 2_566 ?
C30 N15 Zn2 134.0(9) . 2_566 ?
C30 N15 N16 104.2(11) . . ?
H5A N5 H5B 120.0 . . ?
C31 N5 H5A 113.0 . . ?
C31 N5 H5B 111.4 . . ?
N8 N7 Zn1 118.7(8) . 1_565 ?
C32 N7 Zn1 135.8(10) . 1_565 ?
C32 N7 N8 105.5(11) . . ?
H10A N10 H10B 109.5 . . ?
C32 N10 H10A 109.1 . . ?
C32 N10 H10B 109.1 . . ?
N3 N4 N1 110.1(10) . . ?
N4 N1 Zn2 120.0(7) . . ?
C31 N1 Zn2 134.3(9) . . ?
C31 N1 N4 105.7(10) . . ?
N8 N9 N6 109.8(11) . . ?
H4CA N4C H4CB 107.6 . . ?
C6C N4C H4CA 108.6 . . ?
C6C N4C H4CB 108.6 . . ?
C6C N4C C5C 114.6(13) . . ?
C5C N4C H4CA 108.6 . . ?
C5C N4C H4CB 108.6 . . ?
H2WA O2W H2WB 104.5 . . ?
C26 C25 C27 124.6(11) . . ?
C24 C25 C26 119.8(12) . . ?
C24 C25 C27 114.7(11) . . ?
N9 N8 N7 108.8(10) . . ?
C26 C17 C16 125.2(10) . . ?
C18 C17 C26 118.9(12) . . ?
C18 C17 C16 115.0(11) . . ?
O11 C13 N19 117.7(11) . . ?
O11 C13 C5 124.9(11) . . ?
N19 C13 C5 117.4(10) . . ?
N14 C15 N19 122.8(12) . . ?
N11 C15 N14 111.6(11) . . ?
N11 C15 N19 125.5(13) . . ?
C9 C10 C12 115.8(9) . . ?
C9 C10 C11 116.8(11) . . ?
C11 C10 C12 127.4(11) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(12) . . ?
C4 C3 H3 118.6 . . ?
C26 C21 C20 119.2(11) . . ?
C26 C21 C22 121.2(10) . . ?
C22 C21 C20 119.6(11) . . ?
C25 C26 C17 123.3(11) . . ?
C21 C26 C25 117.7(12) . . ?
C21 C26 C17 119.0(11) . . ?
C6 C7 C14 120.9(10) . . ?
C8 C7 C6 121.2(11) . . ?
C8 C7 C14 117.7(11) . . ?
C10 C9 H9 116.7 . . ?
C8 C9 C10 126.5(11) . . ?
C8 C9 H9 116.7 . . ?
C3 C2 C1 112.4(11) . . ?
C3 C2 C11 119.3(12) . . ?
C11 C2 C1 128.3(10) . . ?
C6 C5 C13 121.3(11) . . ?
C4 C5 C13 118.4(11) . . ?
C4 C5 C6 120.2(11) . . ?
N18 C30 N20 122.9(12) . . ?
N15 C30 N20 124.8(11) . . ?
N15 C30 N18 112.3(11) . . ?
C21 C20 C28 120.0(11) . . ?
C19 C20 C21 120.4(12) . . ?
C19 C20 C28 119.4(11) . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.7(12) . . ?
C23 C24 H24 119.2 . . ?
O4 C12 O3 124.5(13) . . ?
O4 C12 C10 120.2(13) . . ?
O3 C12 C10 115.2(11) . . ?
C7 C6 C11 119.4(11) . . ?
C5 C6 C7 119.6(11) . . ?
C5 C6 C11 121.0(11) . . ?
O14 C29 N20 119.5(12) . . ?
O14 C29 C22 125.1(11) . . ?
N20 C29 C22 115.3(11) . . ?
C21 C22 C29 121.6(11) . . ?
C23 C22 C21 118.5(11) . . ?
C23 C22 C29 119.9(12) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(13) . . ?
C19 C18 H18 119.2 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(12) . . ?
C22 C23 H23 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
O2 C1 O1 129.9(15) . . ?
O2 C1 C2 120.1(13) . . ?
O1 C1 C2 109.9(12) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.7(12) . . ?
C9 C8 H8 121.2 . . ?
C20 C19 C18 119.9(11) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N5 C31 N2 124.7(11) . . ?
N1 C31 N2 109.4(12) . . ?
N1 C31 N5 125.9(11) . . ?
O7 C27 O6 125.3(13) . . ?
O7 C27 C25 122.3(12) . . ?
O6 C27 C25 111.9(10) . . ?
O8 C16 C17 110.4(11) . . ?
O9 C16 O8 126.9(13) . . ?
O9 C16 C17 121.8(11) . . ?
O13 C28 N20 119.0(12) . . ?
O13 C28 C20 124.9(12) . . ?
N20 C28 C20 116.1(10) . . ?
C2 C11 C10 124.5(11) . . ?
C2 C11 C6 117.4(11) . . ?
C6 C11 C10 118.1(11) . . ?
H1CA N1C H1CB 108.4 . . ?
C3C N1C H1CA 110.0 . . ?
C3C N1C H1CB 110.0 . . ?
C3C N1C C2C 109(2) . . ?
C2C N1C H1CA 110.0 . . ?
C2C N1C H1CB 110.0 . . ?
N6 C32 N7 111.1(12) . . ?
N6 C32 N10 125.9(12) . . ?
N7 C32 N10 123.0(13) . . ?
N4C C6C H6CA 109.5 . . ?
N4C C6C H6CB 109.5 . . ?
N4C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
H4WA O4W H4WB 104.5 . . ?
N1C C3C H3CA 109.5 . . ?
N1C C3C H3CB 109.5 . . ?
N1C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
N4C C5C H5CA 109.5 . . ?
N4C C5C H5CB 109.5 . . ?
N4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
N1C C2C H2CA 109.5 . . ?
N1C C2C H2CB 109.5 . . ?
N1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O12 C14 N19 117.9(11) . . ?
O12 C14 C7 125.0(11) . . ?
N19 C14 C7 117.1(11) . . ?

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 O1 C1 O2 -1.5(17) . . . . ?
Zn1 O1 C1 C2 175.8(8) . . . . ?
Zn1 N18 C30 N20 -5.6(18) 2_666 . . . ?
Zn1 N18 C30 N15 172.6(9) 2_666 . . . ?
Zn1 N7 N8 N9 176.1(10) 1_565 . . . ?
Zn1 N7 C32 N6 -174.5(10) 1_565 . . . ?
Zn1 N7 C32 N10 7(2) 1_565 . . . ?
Zn2 O3 C12 O4 1.7(15) . . . . ?
Zn2 O3 C12 C10 177.4(8) . . . . ?
Zn2 N15 C30 N20 -3.5(19) 2_566 . . . ?
Zn2 N15 C30 N18 178.4(8) 2_566 . . . ?
Zn2 N1 C31 N2 -179.7(10) . . . . ?
Zn2 N1 C31 N5 3(2) . . . . ?
Zn4 O8 C16 O9 -7.9(15) . . . . ?
Zn4 O8 C16 C17 161.9(8) . . . . ?
Zn4 N14 N13 N12 177.2(8) 2_666 . . . ?
Zn4 N14 C15 N11 -177.5(8) 2_666 . . . ?
Zn4 N14 C15 N19 5.7(16) 2_666 . . . ?
Zn4 N6 N9 N8 -180.0(10) . . . . ?
Zn4 N6 C32 N7 178.8(10) . . . . ?
Zn4 N6 C32 N10 -3(2) . . . . ?
Zn3 O6 C27 O7 -10.6(15) . . . . ?
Zn3 O6 C27 C25 161.5(8) . . . . ?
Zn3 N2 C31 N5 -2(2) . . . . ?
Zn3 N2 C31 N1 -179.0(10) . . . . ?
Zn3 N11 N12 N13 178.0(8) 2_566 . . . ?
Zn3 N11 C15 N14 -177.2(8) 2_566 . . . ?
Zn3 N11 C15 N19 -0.5(18) 2_566 . . . ?
O11 C13 C5 C6 -172.9(12) . . . . ?
O11 C13 C5 C4 3(2) . . . . ?
O14 C29 C22 C21 -166.5(13) . . . . ?
O14 C29 C22 C23 14(2) . . . . ?
O1 Zn1 O5 Zn2 3.3(7) . . . . ?
N14 N13 N12 N11 -0.5(12) . . . . ?
N20 C29 C22 C21 10.1(18) . . . . ?
N20 C29 C22 C23 -169.9(12) . . . . ?
N17 N16 N15 Zn2 -176.1(8) . . . 2_566 ?
N17 N16 N15 C30 2.8(13) . . . . ?
N17 N18 C30 N20 179.7(10) . . . . ?
N17 N18 C30 N15 -2.2(13) . . . . ?
N16 N17 N18 Zn1 -171.7(8) . . . 2_666 ?
N16 N17 N18 C30 4.0(13) . . . . ?
N16 N15 C30 N20 177.8(10) . . . . ?
N16 N15 C30 N18 -0.3(13) . . . . ?
N3 N2 C31 N5 176.7(13) . . . . ?
N3 N2 C31 N1 -0.6(15) . . . . ?
N3 N4 N1 Zn2 179.7(9) . . . . ?
N3 N4 N1 C31 -0.7(15) . . . . ?
N13 N14 C15 N11 -1.2(13) . . . . ?
N13 N14 C15 N19 -178.0(10) . . . . ?
N2 N3 N4 N1 0.4(15) . . . . ?
N6 N9 N8 N7 0.3(16) . . . . ?
N18 Zn1 O5 Zn2 114.9(6) 2_666 . . . ?
N18 N17 N16 N15 -4.4(14) . . . . ?
N12 N11 C15 N14 0.9(13) . . . . ?
N12 N11 C15 N19 177.6(10) . . . . ?
N19 C13 C5 C6 5.3(18) . . . . ?
N19 C13 C5 C4 -178.9(12) . . . . ?
N7 Zn1 O5 Zn2 -136.9(6) 1_545 . . . ?
N4 N3 N2 Zn3 178.7(9) . . . . ?
N4 N3 N2 C31 0.2(15) . . . . ?
N4 N1 C31 N2 0.8(15) . . . . ?
N4 N1 C31 N5 -176.4(13) . . . . ?
N9 N6 C32 N7 -3.1(17) . . . . ?
N9 N6 C32 N10 174.9(14) . . . . ?
C25 C24 C23 C22 2(2) . . . . ?
N8 N7 C32 N6 3.3(17) . . . . ?
N8 N7 C32 N10 -174.8(14) . . . . ?
C17 C18 C19 C20 6(2) . . . . ?
C13 N19 C15 N14 -68.6(16) . . . . ?
C13 N19 C15 N11 115.0(14) . . . . ?
C13 N19 C14 O12 176.1(11) . . . . ?
C13 N19 C14 C7 -2.9(18) . . . . ?
C13 C5 C6 C7 -3(2) . . . . ?
C13 C5 C6 C11 178.7(12) . . . . ?
C13 C5 C4 C3 -179.7(12) . . . . ?
C15 N14 N13 N12 1.0(12) . . . . ?
C15 N11 N12 N13 -0.2(12) . . . . ?
C15 N19 C13 O11 -3.7(17) . . . . ?
C15 N19 C13 C5 178.0(11) . . . . ?
C15 N19 C14 O12 -4.1(17) . . . . ?
C15 N19 C14 C7 176.9(12) . . . . ?
C10 C9 C8 C7 3(2) . . . . ?
C3 C2 C1 O2 -57.4(17) . . . . ?
C3 C2 C1 O1 125.0(12) . . . . ?
C3 C2 C11 C10 176.1(13) . . . . ?
C3 C2 C11 C6 -1.2(19) . . . . ?
C21 C20 C19 C18 -6(2) . . . . ?
C21 C20 C28 O13 -169.2(13) . . . . ?
C21 C20 C28 N20 13.8(18) . . . . ?
C21 C22 C23 C24 -1.1(18) . . . . ?
C26 C25 C24 C23 4(2) . . . . ?
C26 C25 C27 O7 149.2(12) . . . . ?
C26 C25 C27 O6 -23.2(16) . . . . ?
C26 C17 C18 C19 2.3(19) . . . . ?
C26 C17 C16 O8 -24.3(16) . . . . ?
C26 C17 C16 O9 146.1(12) . . . . ?
C26 C21 C20 C19 -1.9(19) . . . . ?
C26 C21 C20 C28 173.3(12) . . . . ?
C26 C21 C22 C29 174.2(12) . . . . ?
C26 C21 C22 C23 -5.8(18) . . . . ?
C7 C6 C11 C10 3.9(19) . . . . ?
C7 C6 C11 C2 -178.7(13) . . . . ?
C9 C10 C12 O4 -58.8(17) . . . . ?
C9 C10 C12 O3 125.3(12) . . . . ?
C9 C10 C11 C2 177.7(13) . . . . ?
C9 C10 C11 C6 -5.1(19) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C5 C6 C11 C10 -177.8(12) . . . . ?
C5 C6 C11 C2 -0.4(19) . . . . ?
C30 N20 C29 O14 -8.4(19) . . . . ?
C30 N20 C29 C22 174.9(11) . . . . ?
C30 N20 C28 O13 -3.6(19) . . . . ?
C30 N20 C28 C20 173.5(11) . . . . ?
C20 C21 C26 C25 -169.8(12) . . . . ?
C20 C21 C26 C17 10.0(17) . . . . ?
C20 C21 C22 C29 -4.3(19) . . . . ?
C20 C21 C22 C23 175.7(12) . . . . ?
C24 C25 C26 C17 169.4(12) . . . . ?
C24 C25 C26 C21 -10.8(18) . . . . ?
C24 C25 C27 O7 -41.9(17) . . . . ?
C24 C25 C27 O6 145.7(11) . . . . ?
C12 C10 C9 C8 -176.0(13) . . . . ?
C12 C10 C11 C2 -5(2) . . . . ?
C12 C10 C11 C6 172.6(13) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C6 C7 C14 O12 -173.7(13) . . . . ?
C6 C7 C14 N19 5.2(19) . . . . ?
C6 C5 C4 C3 -4(2) . . . . ?
C29 N20 C30 N18 95.0(14) . . . . ?
C29 N20 C30 N15 -82.9(15) . . . . ?
C29 N20 C28 O13 175.0(12) . . . . ?
C29 N20 C28 C20 -7.9(19) . . . . ?
C29 C22 C23 C24 178.8(12) . . . . ?
C22 C21 C26 C25 11.7(18) . . . . ?
C22 C21 C26 C17 -168.6(12) . . . . ?
C22 C21 C20 C19 176.6(12) . . . . ?
C22 C21 C20 C28 -8.1(19) . . . . ?
C18 C17 C26 C25 169.6(12) . . . . ?
C18 C17 C26 C21 -10.2(18) . . . . ?
C18 C17 C16 O8 144.5(11) . . . . ?
C18 C17 C16 O9 -45.1(16) . . . . ?
C4 C3 C2 C1 -176.9(12) . . . . ?
C4 C3 C2 C11 0(2) . . . . ?
C4 C5 C6 C7 -178.8(13) . . . . ?
C4 C5 C6 C11 3(2) . . . . ?
C1 C2 C11 C10 -7(2) . . . . ?
C1 C2 C11 C6 175.5(13) . . . . ?
C8 C7 C6 C5 -177.7(13) . . . . ?
C8 C7 C6 C11 1(2) . . . . ?
C8 C7 C14 O12 2(2) . . . . ?
C8 C7 C14 N19 -179.3(12) . . . . ?
C19 C20 C28 O13 6(2) . . . . ?
C19 C20 C28 N20 -170.9(12) . . . . ?
C27 C25 C26 C17 -22.3(19) . . . . ?
C27 C25 C26 C21 157.5(12) . . . . ?
C27 C25 C24 C23 -165.2(12) . . . . ?
C16 C17 C26 C25 -22.1(19) . . . . ?
C16 C17 C26 C21 158.2(12) . . . . ?
C16 C17 C18 C19 -167.2(12) . . . . ?
C28 N20 C30 N18 -86.2(14) . . . . ?
C28 N20 C30 N15 95.9(15) . . . . ?
C28 N20 C29 O14 173.0(13) . . . . ?
C28 N20 C29 C22 -3.8(19) . . . . ?
C28 C20 C19 C18 178.7(12) . . . . ?
C11 C10 C9 C8 2(2) . . . . ?
C11 C10 C12 O4 123.5(14) . . . . ?
C11 C10 C12 O3 -52.4(18) . . . . ?
C11 C2 C1 O2 125.8(14) . . . . ?
C11 C2 C1 O1 -51.8(18) . . . . ?
C32 N6 N9 N8 1.7(16) . . . . ?
C32 N7 N8 N9 -2.1(16) . . . . ?
C14 N19 C13 O11 176.1(11) . . . . ?
C14 N19 C13 C5 -2.2(18) . . . . ?
C14 N19 C15 N14 111.6(13) . . . . ?
C14 N19 C15 N11 -64.8(16) . . . . ?
C14 C7 C6 C5 -2(2) . . . . ?
C14 C7 C6 C11 176.0(12) . . . . ?
C14 C7 C8 C9 -179.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_1_a                 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.243 Report
RESPONSE: 
Despite the usage a of a highly intense X-ray source, the diffraction
intensities were weak, causing a large Rint parameter
;
_vrf_PLAT341_1_a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01827 Ang.  
RESPONSE: 
Low C-C bond precision was caused by the weak diffraction data. 
;
_vrf_RINTA01_1_a                 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: 
Despite the usage a of a highly intense X-ray source, the diffraction
intensities were weak, causing a large Rint parameter
;
