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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1517712'
loop_
_audit_author_name
_audit_author_address
'Subrata Das'
;National Institute of Technology Patna
India
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N8 Ni O8, 3(H2 O)'
_chemical_formula_sum            'C22 H28 N8 Ni O11'
_chemical_formula_weight         639.23
_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'
Ni Ni -3.0029 0.5091 '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'

_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                   10.9490(5)
_cell_length_b                   11.9806(7)
_cell_length_c                   12.0973(6)
_cell_angle_alpha                112.946(5)
_cell_angle_beta                 106.988(4)
_cell_angle_gamma                99.066(4)
_cell_volume                     1329.48(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.877
_cell_measurement_theta_min      2.437
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7951
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.625
_diffrn_reflns_theta_min         4.439
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4486
_reflns_number_total             5070
_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       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.095
_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)+(0.0388P)²+0.6029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB = O3WA-H3WA
 0.85 with sigma of 0.01
 H1WA-H1WB = H2WA-H2WB
 1.34 with sigma of 0.01
 N21-C21 \\sim N21-C23 \\sim N21A-C21A \\sim N21A-C23A
 with sigma of 0.01
 N21-O22 \\sim N21A-O22A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O3WA \\sim O3WB \\sim O3WC: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.005 within 2A
Uanis(O21) = Uanis(O21A)
Uanis(O22) = Uanis(O22A)
Uanis(O23) = Uanis(O23A)
Uanis(O24) = Uanis(O24A)
Uanis(N21) = Uanis(N21A)
Uanis(N22) = Uanis(N22A)
Uanis(N23) = Uanis(N23A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
3. Same fragment restrains
{O21, O23, O24, N22, N23, C21, C22, C23, C24, C25, C26} sigma for 1-2: 0.02,
1-3: 0.04
as in
{O21A, O23A, O24A, N22A, N23A, C21A, C22A, C23A, C24A, C25A, C26A}
4. Others
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(O21A)=Sof(O23A)=Sof(O24A)=Sof(N22A)=Sof(N23A)=Sof(C21A)=Sof(C22A)=
 Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(O22A)=Sof(N21A)=1-FVAR(2)
 Sof(O21)=Sof(O23)=Sof(O24)=Sof(N22)=Sof(N23)=Sof(C21)=Sof(C22)=Sof(C23)=
 Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(O22)=Sof(N21)=FVAR(2)
 Fixed Sof: O3WA(0.5) H3WA(0.5) O3WB(0.1) O3WC(0.15)
5.a Me refined with riding coordinates:
 C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F)
5.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15(H15D,H15E,H15F), C16(H16A,H16B,H16C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.73284(3) 0.48800(2) 0.78395(2) 0.01185(7) Uani 1 1 d . . . . .
O11 O 0.92930(11) 0.60220(10) 0.87640(10) 0.0138(2) Uani 1 1 d . . . . .
O12 O 0.68395(12) 0.44682(11) 0.51310(11) 0.0188(3) Uani 1 1 d . . . . .
O13 O 1.25120(12) 0.84552(11) 0.82833(12) 0.0202(3) Uani 1 1 d . . . . .
O14 O 0.88490(12) 0.56810(12) 0.46325(11) 0.0213(3) Uani 1 1 d . . . . .
N11 N 0.76709(13) 0.50354(12) 0.62973(13) 0.0134(3) Uani 1 1 d . . . . .
N12 N 1.09058(13) 0.72338(12) 0.85318(13) 0.0133(3) Uani 1 1 d . . . . .
N13 N 1.06348(14) 0.71301(13) 0.64720(13) 0.0159(3) Uani 1 1 d . . . . .
N31 N 0.72520(13) 0.47916(12) 0.94946(13) 0.0134(3) Uani 1 1 d . . . . .
N41 N 0.67188(13) 0.65057(12) 0.83164(13) 0.0136(3) Uani 1 1 d . . . . .
C11 C 0.96825(15) 0.63497(14) 0.80330(15) 0.0125(3) Uani 1 1 d . . . . .
C12 C 1.14191(16) 0.76619(15) 0.77867(16) 0.0147(3) Uani 1 1 d . . . . .
C13 C 0.94096(16) 0.61578(15) 0.58144(16) 0.0150(3) Uani 1 1 d . . . . .
C14 C 0.88934(16) 0.58210(14) 0.66597(15) 0.0129(3) Uani 1 1 d . . . . .
C15 C 1.17062(17) 0.78352(17) 0.99398(16) 0.0196(4) Uani 1 1 d . . . . .
H15A H 1.112967 0.769485 1.038905 0.029 Uiso 0.53(2) 1 calc R U P A 1
H15B H 1.209280 0.875223 1.026411 0.029 Uiso 0.53(2) 1 calc R U P A 1
H15C H 1.242995 0.745957 1.010508 0.029 Uiso 0.53(2) 1 calc R U P A 1
H15D H 1.167254 0.718607 1.024203 0.029 Uiso 0.47(2) 1 calc R U P A 2
H15E H 1.134051 0.848058 1.040013 0.029 Uiso 0.47(2) 1 calc R U P A 2
H15F H 1.263936 0.823999 1.011609 0.029 Uiso 0.47(2) 1 calc R U P A 2
C16 C 1.11785(19) 0.75869(18) 0.56940(18) 0.0242(4) Uani 1 1 d . . . . .
H16A H 1.178428 0.846085 0.625289 0.036 Uiso 1 1 calc R U . . .
H16B H 1.043910 0.757030 0.498968 0.036 Uiso 1 1 calc R U . . .
H16C H 1.167425 0.703376 0.532134 0.036 Uiso 1 1 calc R U . . .
C31 C 0.83210(17) 0.54048(15) 1.06411(16) 0.0163(3) Uani 1 1 d . . . . .
H31 H 0.914208 0.584453 1.067246 0.020 Uiso 1 1 calc R U . . .
C32 C 0.82646(17) 0.54164(16) 1.17743(16) 0.0184(3) Uani 1 1 d . . . . .
H32 H 0.902910 0.587465 1.257137 0.022 Uiso 1 1 calc R U . . .
C33 C 0.70836(18) 0.47537(16) 1.17334(16) 0.0193(3) Uani 1 1 d . . . . .
H33 H 0.702454 0.474363 1.249766 0.023 Uiso 1 1 calc R U . . .
C34 C 0.59872(17) 0.41039(17) 1.05521(17) 0.0197(4) Uani 1 1 d . . . . .
H34 H 0.516643 0.363045 1.049095 0.024 Uiso 1 1 calc R U . . .
C35 C 0.61070(16) 0.41559(15) 0.94659(16) 0.0155(3) Uani 1 1 d . . . . .
H35 H 0.534689 0.372344 0.866398 0.019 Uiso 1 1 calc R U . . .
C41 C 0.55968(16) 0.65193(16) 0.74864(16) 0.0156(3) Uani 1 1 d . . . . .
H41 H 0.514151 0.580692 0.664700 0.019 Uiso 1 1 calc R U . . .
C42 C 0.50841(17) 0.75287(16) 0.78095(17) 0.0192(3) Uani 1 1 d . . . . .
H42 H 0.428130 0.750243 0.720815 0.023 Uiso 1 1 calc R U . . .
C43 C 0.57547(19) 0.85785(16) 0.90200(17) 0.0217(4) Uani 1 1 d . . . . .
H43 H 0.542052 0.928460 0.926296 0.026 Uiso 1 1 calc R U . . .
C44 C 0.69253(18) 0.85849(16) 0.98761(17) 0.0212(4) Uani 1 1 d . . . . .
H44 H 0.741076 0.929804 1.071061 0.025 Uiso 1 1 calc R U . . .
C45 C 0.73703(17) 0.75305(15) 0.94882(16) 0.0169(3) Uani 1 1 d . . . . .
H45 H 0.816828 0.753277 1.007482 0.020 Uiso 1 1 calc R U . . .
O21 O 0.53683(13) 0.37445(12) 0.66319(12) 0.0140(3) Uani 0.9561(17) 1 d D . P B
1
O23 O 0.31422(15) 0.02987(15) 0.26740(16) 0.0212(4) Uani 0.9561(17) 1 d D . P B
1
O24 O 0.73072(13) 0.05150(12) 0.51066(13) 0.0198(3) Uani 0.9561(17) 1 d D . P B
1
N22 N 0.42030(15) 0.19690(17) 0.47043(17) 0.0150(3) Uani 0.9561(17) 1 d D . P B
1
N23 N 0.52540(17) 0.04431(16) 0.38581(14) 0.0166(3) Uani 0.9561(17) 1 d D . P B
1
C21 C 0.53428(17) 0.27103(16) 0.57954(17) 0.0124(3) Uani 0.9561(17) 1 d D . P B
1
C22 C 0.4136(2) 0.08624(18) 0.36774(19) 0.0163(4) Uani 0.9561(17) 1 d D . P B 1
C23 C 0.64327(18) 0.10286(16) 0.50084(17) 0.0150(3) Uani 0.9561(17) 1 d D . P B
1
C24 C 0.64823(17) 0.22392(16) 0.59642(17) 0.0127(3) Uani 0.9561(17) 1 d D . P B
1
C25 C 0.29905(19) 0.2379(2) 0.4542(2) 0.0225(4) Uani 0.9561(17) 1 d D . P B 1
H25A H 0.309403 0.306009 0.537758 0.034 Uiso 0.9561(17) 1 calc R U P B 1
H25B H 0.220729 0.165507 0.424653 0.034 Uiso 0.9561(17) 1 calc R U P B 1
H25C H 0.286378 0.269566 0.389509 0.034 Uiso 0.9561(17) 1 calc R U P B 1
C26 C 0.5195(2) -0.06957(18) 0.27448(19) 0.0245(4) Uani 0.9561(17) 1 d D . P B
1
H26A H 0.429379 -0.131074 0.232254 0.037 Uiso 0.9561(17) 1 calc R U P B 1
H26B H 0.585545 -0.108291 0.305321 0.037 Uiso 0.9561(17) 1 calc R U P B 1
H26C H 0.539646 -0.045125 0.211779 0.037 Uiso 0.9561(17) 1 calc R U P B 1
O22 O 0.86330(12) 0.28193(12) 0.73923(12) 0.0194(3) Uani 0.9561(17) 1 d D . P B
1
N21 N 0.75732(14) 0.30847(13) 0.70506(14) 0.0144(3) Uani 0.9561(17) 1 d D . P B
1
O21A O 0.569(3) 0.361(2) 0.680(2) 0.0140(3) Uani 0.0439(17) 1 d D . P B 2
O23A O 0.305(3) 0.054(4) 0.277(3) 0.0212(4) Uani 0.0439(17) 1 d D . P B 2
O24A O 0.704(2) 0.008(2) 0.465(3) 0.0198(3) Uani 0.0439(17) 1 d D . P B 2
N22A N 0.440(2) 0.206(3) 0.482(3) 0.0150(3) Uani 0.0439(17) 1 d D . P B 2
N23A N 0.513(3) 0.039(3) 0.360(2) 0.0166(3) Uani 0.0439(17) 1 d D . P B 2
C21A C 0.5639(17) 0.263(2) 0.585(3) 0.0124(3) Uani 0.0439(17) 1 d D . P B 2
C22A C 0.415(3) 0.101(3) 0.365(3) 0.0163(4) Uani 0.0439(17) 1 d D . P B 2
C23A C 0.627(2) 0.071(2) 0.4698(19) 0.0150(3) Uani 0.0439(17) 1 d D . P B 2
C24A C 0.654(3) 0.190(2) 0.580(3) 0.0127(3) Uani 0.0439(17) 1 d D . P B 2
C25A C 0.326(3) 0.256(4) 0.484(5) 0.0225(4) Uani 0.0439(17) 1 d D . P B 2
H25D H 0.247929 0.201797 0.401697 0.034 Uiso 0.0439(17) 1 calc R U P B 2
H25E H 0.302796 0.256943 0.556612 0.034 Uiso 0.0439(17) 1 calc R U P B 2
H25F H 0.349721 0.343127 0.494403 0.034 Uiso 0.0439(17) 1 calc R U P B 2
C26A C 0.482(4) -0.071(3) 0.233(3) 0.0245(4) Uani 0.0439(17) 1 d D . P B 2
H26D H 0.556065 -0.107220 0.239261 0.037 Uiso 0.0439(17) 1 calc R U P B 2
H26E H 0.399274 -0.135132 0.210760 0.037 Uiso 0.0439(17) 1 calc R U P B 2
H26F H 0.469494 -0.042769 0.165658 0.037 Uiso 0.0439(17) 1 calc R U P B 2
O22A O 0.830(3) 0.3479(17) 0.778(2) 0.0194(3) Uani 0.0439(17) 1 d D . P B 2
N21A N 0.7807(16) 0.2420(16) 0.6794(17) 0.0144(3) Uani 0.0439(17) 1 d D . P B 2
O1W O 0.05045(15) 0.05476(15) 0.13692(14) 0.0345(3) Uani 1 1 d D . . . .
H1WA H 0.1338(9) 0.068(2) 0.166(2) 0.052 Uiso 1 1 d D U . . .
H1WB H 0.0203(17) 0.0060(16) 0.1645(17) 0.052 Uiso 1 1 d D U . . .
O2W O 1.00832(16) 0.09910(16) 0.74654(17) 0.0430(4) Uani 1 1 d D . . . .
H2WA H 0.9483(15) 0.1326(16) 0.728(2) 0.064 Uiso 1 1 d D U . . .
H2WB H 1.008(2) 0.0482(19) 0.6754(13) 0.064 Uiso 1 1 d D U . . .
O3WA O 0.9292(5) -0.0647(5) 0.4670(5) 0.0721(11) Uani 0.5 1 d D U P C 1
H3WA H 0.861(2) -0.042(3) 0.440(5) 0.07(2) Uiso 0.5 1 d D . P D 1
O3WB O 0.878(3) -0.098(3) 0.394(3) 0.079(3) Uani 0.1 1 d . U P E 2
O3WC O 0.7556(17) -0.1848(16) 0.3049(17) 0.085(3) Uani 0.15 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O11 2.0551(11) . ?
Ni1 N11 2.0769(14) . ?
Ni1 N31 2.0707(14) . ?
Ni1 N41 2.0809(14) . ?
Ni1 O21 2.0709(13) . ?
Ni1 N21 2.0832(15) . ?
Ni1 O21A 1.86(3) . ?
Ni1 O22A 2.12(3) . ?
O11 C11 1.247(2) . ?
O12 N11 1.2601(17) . ?
O13 C12 1.213(2) . ?
O14 C13 1.219(2) . ?
N11 C14 1.345(2) . ?
N12 C11 1.365(2) . ?
N12 C12 1.399(2) . ?
N12 C15 1.470(2) . ?
N13 C12 1.383(2) . ?
N13 C13 1.397(2) . ?
N13 C16 1.472(2) . ?
N31 C31 1.349(2) . ?
N31 C35 1.344(2) . ?
N41 C41 1.348(2) . ?
N41 C45 1.342(2) . ?
C11 C14 1.441(2) . ?
C13 C14 1.454(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(2) . ?
C35 H35 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.380(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(2) . ?
C45 H45 0.9500 . ?
O21 C21 1.247(2) . ?
O23 C22 1.213(2) . ?
O24 C23 1.219(2) . ?
N22 C21 1.365(2) . ?
N22 C22 1.392(2) . ?
N22 C25 1.474(2) . ?
N23 C22 1.387(2) . ?
N23 C23 1.414(2) . ?
N23 C26 1.472(2) . ?
C21 C24 1.442(2) . ?
C23 C24 1.440(2) . ?
C24 N21 1.358(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O22 N21 1.2478(19) . ?
O21A C21A 1.260(17) . ?
O23A C22A 1.214(17) . ?
O24A C23A 1.221(17) . ?
N22A C21A 1.382(16) . ?
N22A C22A 1.396(17) . ?
N22A C25A 1.478(18) . ?
N23A C22A 1.391(17) . ?
N23A C23A 1.404(16) . ?
N23A C26A 1.475(18) . ?
C21A C24A 1.419(17) . ?
C23A C24A 1.431(16) . ?
C24A N21A 1.39(2) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
O22A N21A 1.247(10) . ?
O1W H1WA 0.839(9) . ?
O1W H1WB 0.847(9) . ?
O2W H2WA 0.843(9) . ?
O2W H2WB 0.837(9) . ?
O3WA O3WA 1.731(10) 2_756 ?
O3WA H3WA 0.851(10) . ?
O3WB O3WC 1.37(3) . ?

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
O11 Ni1 N11 79.27(5) . . ?
O11 Ni1 N31 93.83(5) . . ?
O11 Ni1 N41 89.24(5) . . ?
O11 Ni1 O21 170.36(5) . . ?
O11 Ni1 N21 100.81(5) . . ?
O11 Ni1 O22A 80.4(6) . . ?
N11 Ni1 N41 91.48(5) . . ?
N11 Ni1 N21 85.29(6) . . ?
N11 Ni1 O22A 94.4(7) . . ?
N31 Ni1 N11 172.64(5) . . ?
N31 Ni1 N41 90.97(5) . . ?
N31 Ni1 O21 95.81(5) . . ?
N31 Ni1 N21 93.59(5) . . ?
N31 Ni1 O22A 81.8(7) . . ?
N41 Ni1 N21 168.64(5) . . ?
N41 Ni1 O22A 166.9(5) . . ?
O21 Ni1 N11 91.10(5) . . ?
O21 Ni1 N41 90.70(5) . . ?
O21 Ni1 N21 78.50(5) . . ?
O21A Ni1 O11 168.0(8) . . ?
O21A Ni1 N11 94.8(10) . . ?
O21A Ni1 N31 91.5(11) . . ?
O21A Ni1 N41 101.4(8) . . ?
O21A Ni1 O22A 89.8(10) . . ?
C11 O11 Ni1 111.93(10) . . ?
O12 N11 Ni1 124.91(11) . . ?
O12 N11 C14 121.92(14) . . ?
C14 N11 Ni1 113.17(10) . . ?
C11 N12 C12 123.56(13) . . ?
C11 N12 C15 119.01(14) . . ?
C12 N12 C15 117.33(13) . . ?
C12 N13 C13 125.59(14) . . ?
C12 N13 C16 116.78(14) . . ?
C13 N13 C16 117.55(14) . . ?
C31 N31 Ni1 121.60(11) . . ?
C35 N31 Ni1 120.46(11) . . ?
C35 N31 C31 117.89(14) . . ?
C41 N41 Ni1 120.46(11) . . ?
C45 N41 Ni1 121.20(11) . . ?
C45 N41 C41 118.17(14) . . ?
O11 C11 N12 119.68(14) . . ?
O11 C11 C14 122.57(14) . . ?
N12 C11 C14 117.74(14) . . ?
O13 C12 N12 120.75(15) . . ?
O13 C12 N13 122.21(16) . . ?
N13 C12 N12 117.03(14) . . ?
O14 C13 N13 120.45(15) . . ?
O14 C13 C14 125.28(15) . . ?
N13 C13 C14 114.25(14) . . ?
N11 C14 C11 112.49(14) . . ?
N11 C14 C13 126.12(14) . . ?
C11 C14 C13 121.38(14) . . ?
N12 C15 H15A 109.5 . . ?
N12 C15 H15B 109.5 . . ?
N12 C15 H15C 109.5 . . ?
N12 C15 H15D 109.5 . . ?
N12 C15 H15E 109.5 . . ?
N12 C15 H15F 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N31 C31 H31 118.8 . . ?
N31 C31 C32 122.37(16) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.30(15) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.57(16) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.00(16) . . ?
C35 C34 H34 120.5 . . ?
N31 C35 C34 122.85(15) . . ?
N31 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
N41 C41 H41 118.7 . . ?
N41 C41 C42 122.50(15) . . ?
C42 C41 H41 118.7 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.07(16) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 118.96(16) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.66(16) . . ?
C45 C44 H44 120.7 . . ?
N41 C45 C44 122.62(16) . . ?
N41 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C21 O21 Ni1 110.64(11) . . ?
C21 N22 C22 123.35(15) . . ?
C21 N22 C25 119.54(15) . . ?
C22 N22 C25 117.00(14) . . ?
C22 N23 C23 125.25(15) . . ?
C22 N23 C26 116.42(15) . . ?
C23 N23 C26 118.32(16) . . ?
O21 C21 N22 120.19(16) . . ?
O21 C21 C24 121.72(15) . . ?
N22 C21 C24 118.06(15) . . ?
O23 C22 N22 121.14(17) . . ?
O23 C22 N23 121.97(17) . . ?
N23 C22 N22 116.89(15) . . ?
O24 C23 N23 119.78(16) . . ?
O24 C23 C24 126.00(16) . . ?
N23 C23 C24 114.20(15) . . ?
C23 C24 C21 121.36(15) . . ?
N21 C24 C21 112.59(14) . . ?
N21 C24 C23 125.95(16) . . ?
N22 C25 H25A 109.5 . . ?
N22 C25 H25B 109.5 . . ?
N22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N23 C26 H26A 109.5 . . ?
N23 C26 H26B 109.5 . . ?
N23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 N21 Ni1 111.61(11) . . ?
O22 N21 Ni1 125.97(11) . . ?
O22 N21 C24 121.75(14) . . ?
C21A O21A Ni1 118(2) . . ?
C21A N22A C22A 122.9(17) . . ?
C21A N22A C25A 122.7(19) . . ?
C22A N22A C25A 114.3(19) . . ?
C22A N23A C23A 122.8(18) . . ?
C22A N23A C26A 115.4(19) . . ?
C23A N23A C26A 121.5(19) . . ?
O21A C21A N22A 114.0(17) . . ?
O21A C21A C24A 129(2) . . ?
N22A C21A C24A 115.8(17) . . ?
O23A C22A N22A 120(2) . . ?
O23A C22A N23A 121(2) . . ?
N23A C22A N22A 117.7(17) . . ?
O24A C23A N23A 121.2(18) . . ?
O24A C23A C24A 123.4(17) . . ?
N23A C23A C24A 115.0(17) . . ?
C21A C24A C23A 122.9(18) . . ?
N21A C24A C21A 118.9(13) . . ?
N21A C24A C23A 117.7(13) . . ?
N22A C25A H25D 109.5 . . ?
N22A C25A H25E 109.5 . . ?
N22A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N23A C26A H26D 109.5 . . ?
N23A C26A H26E 109.5 . . ?
N23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N21A O22A Ni1 118.2(19) . . ?
O22A N21A C24A 129.2(19) . . ?
H1WA O1W H1WB 105.2(14) . . ?
H2WA O2W H2WB 106.2(14) . . ?
O3WA O3WA H3WA 108(2) 2_756 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O23 0.839(9) 2.223(15) 2.983(2) 150.6(19) . yes
O1W H1WA O23A 0.839(9) 2.04(3) 2.81(3) 152(2) . yes
O1W H1WB O2W 0.847(9) 1.992(11) 2.825(2) 167.4(17) 2_656 yes
O2W H2WA O22 0.843(9) 2.120(11) 2.914(2) 156.9(17) . yes
O2W H2WA N21A 0.843(9) 2.48(2) 3.324(17) 177.0(18) . yes

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
Ni1 O11 C11 N12 171.99(11) . . . . ?
Ni1 O11 C11 C14 -8.61(19) . . . . ?
Ni1 N11 C14 C11 1.04(17) . . . . ?
Ni1 N11 C14 C13 -177.75(13) . . . . ?
Ni1 N31 C31 C32 176.21(13) . . . . ?
Ni1 N31 C35 C34 -177.67(13) . . . . ?
Ni1 N41 C41 C42 173.74(13) . . . . ?
Ni1 N41 C45 C44 -174.46(13) . . . . ?
Ni1 O21 C21 N22 -162.45(17) . . . . ?
Ni1 O21 C21 C24 19.8(2) . . . . ?
Ni1 O21A C21A N22A -151(3) . . . . ?
Ni1 O21A C21A C24A 45(6) . . . . ?
Ni1 O22A N21A C24A -15(5) . . . . ?
O11 Ni1 O21A C21A -8(8) . . . . ?
O11 C11 C14 N11 5.3(2) . . . . ?
O11 C11 C14 C13 -175.87(15) . . . . ?
O12 N11 C14 C11 -179.14(14) . . . . ?
O12 N11 C14 C13 2.1(3) . . . . ?
O14 C13 C14 N11 -7.2(3) . . . . ?
O14 C13 C14 C11 174.10(16) . . . . ?
N11 Ni1 O21A C21A 52(3) . . . . ?
N12 C11 C14 N11 -175.31(14) . . . . ?
N12 C11 C14 C13 3.5(2) . . . . ?
N13 C13 C14 N11 171.35(15) . . . . ?
N13 C13 C14 C11 -7.3(2) . . . . ?
N31 Ni1 O21A C21A -124(3) . . . . ?
N31 C31 C32 C33 1.5(3) . . . . ?
N41 Ni1 O21A C21A 144(3) . . . . ?
N41 C41 C42 C43 1.2(3) . . . . ?
C11 N12 C12 O13 179.65(15) . . . . ?
C11 N12 C12 N13 -1.1(2) . . . . ?
C12 N12 C11 O11 -179.64(14) . . . . ?
C12 N12 C11 C14 0.9(2) . . . . ?
C12 N13 C13 O14 -173.86(16) . . . . ?
C12 N13 C13 C14 7.5(2) . . . . ?
C13 N13 C12 O13 175.69(15) . . . . ?
C13 N13 C12 N12 -3.5(2) . . . . ?
C15 N12 C11 O11 -3.4(2) . . . . ?
C15 N12 C11 C14 177.12(14) . . . . ?
C15 N12 C12 O13 3.4(2) . . . . ?
C15 N12 C12 N13 -177.36(14) . . . . ?
C16 N13 C12 O13 -0.9(2) . . . . ?
C16 N13 C12 N12 179.83(14) . . . . ?
C16 N13 C13 O14 2.7(2) . . . . ?
C16 N13 C13 C14 -175.89(15) . . . . ?
C31 N31 C35 C34 -0.2(2) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 N31 1.3(3) . . . . ?
C35 N31 C31 C32 -1.2(2) . . . . ?
C41 N41 C45 C44 0.8(2) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C43 C44 C45 N41 0.3(3) . . . . ?
C45 N41 C41 C42 -1.5(2) . . . . ?
O21 C21 C24 C23 178.42(18) . . . . ?
O21 C21 C24 N21 -5.1(3) . . . . ?
O24 C23 C24 C21 -174.75(19) . . . . ?
O24 C23 C24 N21 9.3(3) . . . . ?
N22 C21 C24 C23 0.6(3) . . . . ?
N22 C21 C24 N21 177.03(19) . . . . ?
N23 C23 C24 C21 7.0(3) . . . . ?
N23 C23 C24 N21 -168.95(18) . . . . ?
C21 N22 C22 O23 -172.9(2) . . . . ?
C21 N22 C22 N23 7.0(4) . . . . ?
C21 C24 N21 Ni1 -12.4(2) . . . . ?
C21 C24 N21 O22 176.38(16) . . . . ?
C22 N22 C21 O21 174.1(2) . . . . ?
C22 N22 C21 C24 -8.1(3) . . . . ?
C22 N23 C23 O24 173.2(2) . . . . ?
C22 N23 C23 C24 -8.4(3) . . . . ?
C23 N23 C22 O23 -178.3(2) . . . . ?
C23 N23 C22 N22 1.8(3) . . . . ?
C23 C24 N21 Ni1 163.83(16) . . . . ?
C23 C24 N21 O22 -7.4(3) . . . . ?
C25 N22 C21 O21 -2.0(3) . . . . ?
C25 N22 C21 C24 175.9(2) . . . . ?
C25 N22 C22 O23 3.3(4) . . . . ?
C25 N22 C22 N23 -176.9(2) . . . . ?
C26 N23 C22 O23 2.5(3) . . . . ?
C26 N23 C22 N22 -177.4(2) . . . . ?
C26 N23 C23 O24 -7.6(3) . . . . ?
C26 N23 C23 C24 170.81(18) . . . . ?
O21A C21A C24A C23A 172(4) . . . . ?
O21A C21A C24A N21A -17(7) . . . . ?
O24A C23A C24A C21A -180(4) . . . . ?
O24A C23A C24A N21A 8(6) . . . . ?
N22A C21A C24A C23A 7(7) . . . . ?
N22A C21A C24A N21A 179(4) . . . . ?
N23A C23A C24A C21A 7(6) . . . . ?
N23A C23A C24A N21A -164(4) . . . . ?
C21A N22A C22A O23A 180(6) . . . . ?
C21A N22A C22A N23A 10(8) . . . . ?
C21A C24A N21A O22A 1(6) . . . . ?
C22A N22A C21A O21A 177(5) . . . . ?
C22A N22A C21A C24A -17(7) . . . . ?
C22A N23A C23A O24A 172(5) . . . . ?
C22A N23A C23A C24A -15(6) . . . . ?
C23A N23A C22A O23A -163(5) . . . . ?
C23A N23A C22A N22A 6(8) . . . . ?
C23A C24A N21A O22A 173(3) . . . . ?
C25A N22A C21A O21A 1(7) . . . . ?
C25A N22A C21A C24A 167(5) . . . . ?
C25A N22A C22A O23A -4(8) . . . . ?
C25A N22A C22A N23A -173(5) . . . . ?
C26A N23A C22A O23A 11(8) . . . . ?
C26A N23A C22A N22A -180(5) . . . . ?
C26A N23A C23A O24A -1(7) . . . . ?
C26A N23A C23A C24A 172(4) . . . . ?
O22A Ni1 O21A C21A -43(3) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1517715'
loop_
_audit_author_name
_audit_author_address
'Subrata Das'
;National Institute of Technology Patna
India
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N8 O8 Zn, 3(H2 O)'
_chemical_formula_sum            'C22 H28 N8 O11 Zn'
_chemical_formula_weight         645.89
_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                   11.1064(9)
_cell_length_b                   12.1528(11)
_cell_length_c                   12.3032(12)
_cell_angle_alpha                113.663(9)
_cell_angle_beta                 106.663(8)
_cell_angle_gamma                98.980(7)
_cell_volume                     1385.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.462
_cell_measurement_theta_min      2.525
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11499
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         33.851
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '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                5823
_reflns_number_total             9459
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.014
_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)+(0.0589P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.01
 H1WA-H1WB
 1.297 with sigma of 0.01
 O2W-H2WA = O2W-H2WB
 0.82 with sigma of 0.01
 H2WA-H2WB
 1.297 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O11) = Uanis(O11A)
Uanis(O12) = Uanis(O12A)
Uanis(O13) = Uanis(O13A)
Uanis(O14) = Uanis(O14A)
Uanis(N11) = Uanis(N11A)
Uanis(N12) = Uanis(N12A)
Uanis(N13) = Uanis(N13A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
3. Same fragment restrains
{O11, O13, O14, N12, N13, C11, C12, C13, C14, C15, C16} sigma for 1-2: 0.02,
1-3: 0.04
as in
{O11A, O13A, O14A, N12A, N13A, C11A, C12A, C13A, C14A, C15A, C16A}
4. Others
 Sof(O12A)=Sof(N11A)=Sof(O11A)=Sof(O13A)=Sof(O14A)=Sof(N12A)=Sof(N13A)=
 Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(O12)=Sof(N11)=Sof(O11)=Sof(O13)=Sof(O14)=Sof(N12)=Sof(N13)=Sof(C11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
5.a Me refined with riding coordinates:
 C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C25(H25D,H25E,
 H25F), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23521(3) 0.49110(3) 0.29041(3) 0.03511(9) Uani 1 1 d . . . . .
O1W O -0.4522(3) 0.0544(3) -0.3612(3) 0.1162(13) Uani 1 1 d D . . . .
H1WA H -0.3737(11) 0.067(4) -0.348(4) 0.174 Uiso 1 1 d D U . . .
H1WB H -0.489(3) -0.0169(11) -0.4212(8) 0.174 Uiso 1 1 d D U . . .
O2W O 0.4994(4) 0.0950(4) 0.2382(5) 0.1618(18) Uani 1 1 d D . . . .
H2WA H 0.497(4) 0.062(3) 0.1635(14) 0.243 Uiso 1 1 d D U . . .
H2WB H 0.493(6) 0.0367(14) 0.2559(18) 0.243 Uiso 1 1 d D U . . .
O12 O 0.3545(3) 0.2699(3) 0.2289(3) 0.0560(8) Uani 0.832(3) 1 d . . P A 1
N11 N 0.2513(3) 0.2998(3) 0.1987(3) 0.0386(7) Uani 0.832(3) 1 d . . P A 1
O11 O 0.0369(3) 0.3694(3) 0.1623(3) 0.0402(7) Uani 0.832(3) 1 d D . P A 1
O13 O -0.1865(4) 0.0326(4) -0.2311(4) 0.0638(10) Uani 0.832(3) 1 d D . P A 1
O14 O 0.2214(3) 0.0474(3) -0.0010(3) 0.0584(8) Uani 0.832(3) 1 d D . P A 1
N12 N -0.0781(3) 0.1971(4) -0.0306(4) 0.0396(7) Uani 0.832(3) 1 d D . P A 1
N13 N 0.0209(4) 0.0453(4) -0.1195(4) 0.0448(7) Uani 0.832(3) 1 d D . P A 1
C11 C 0.0363(4) 0.2690(3) 0.0768(3) 0.0331(8) Uani 0.832(3) 1 d D . P A 1
C12 C -0.0875(4) 0.0874(4) -0.1338(4) 0.0444(7) Uani 0.832(3) 1 d D . P A 1
C13 C 0.1365(4) 0.0993(4) -0.0064(4) 0.0400(8) Uani 0.832(3) 1 d D . P A 1
C14 C 0.1455(4) 0.2195(3) 0.0907(4) 0.0353(8) Uani 0.832(3) 1 d D . P A 1
C15 C -0.1935(4) 0.2421(5) -0.0418(6) 0.0614(12) Uani 0.832(3) 1 d D . P A 1
H15A H -0.181892 0.307557 0.042862 0.092 Uiso 0.832(3) 1 calc R U P A 1
H15B H -0.272871 0.171502 -0.074165 0.092 Uiso 0.832(3) 1 calc R U P A 1
H15C H -0.203047 0.277439 -0.101638 0.092 Uiso 0.832(3) 1 calc R U P A 1
C16 C 0.0123(6) -0.0705(5) -0.2292(4) 0.0660(14) Uani 0.832(3) 1 d D . P A 1
H16A H -0.077623 -0.129229 -0.270548 0.099 Uiso 0.832(3) 1 calc R U P A 1
H16B H 0.074900 -0.110290 -0.198578 0.099 Uiso 0.832(3) 1 calc R U P A 1
H16C H 0.033938 -0.048998 -0.291537 0.099 Uiso 0.832(3) 1 calc R U P A 1
O12A O 0.3186(13) 0.3380(14) 0.2710(14) 0.0560(8) Uani 0.168(3) 1 d . . P A 2
N11A N 0.2761(14) 0.2347(14) 0.1705(14) 0.0386(7) Uani 0.168(3) 1 d . . P A 2
O11A O 0.0671(15) 0.3564(14) 0.1756(15) 0.0402(7) Uani 0.168(3) 1 d D . P A 2
O13A O -0.184(2) 0.052(2) -0.232(2) 0.0638(10) Uani 0.168(3) 1 d D . P A 2
O14A O 0.2039(16) 0.0100(15) -0.0372(18) 0.0584(8) Uani 0.168(3) 1 d D . P A 2
N12A N -0.0594(17) 0.2038(19) -0.0268(17) 0.0396(7) Uani 0.168(3) 1 d D . P A 2
N13A N 0.0080(17) 0.0296(19) -0.1364(17) 0.0448(7) Uani 0.168(3) 1 d D . P A 2
C11A C 0.0533(18) 0.2529(18) 0.0836(17) 0.0331(8) Uani 0.168(3) 1 d D . P A 2
C12A C -0.0843(16) 0.0930(14) -0.1367(14) 0.0444(7) Uani 0.168(3) 1 d D . P A 2
C13A C 0.1306(18) 0.0756(18) -0.0330(18) 0.0400(8) Uani 0.168(3) 1 d D . P A 2
C14A C 0.1528(18) 0.1917(17) 0.0759(19) 0.0353(8) Uani 0.168(3) 1 d D . P A 2
C15A C -0.169(2) 0.258(3) -0.030(3) 0.0614(12) Uani 0.168(3) 1 d D . P A 2
H15D H -0.239752 0.210796 -0.115894 0.092 Uiso 0.168(3) 1 calc R U P A 2
H15E H -0.203503 0.252634 0.033516 0.092 Uiso 0.168(3) 1 calc R U P A 2
H15F H -0.137429 0.346695 -0.009137 0.092 Uiso 0.168(3) 1 calc R U P A 2
C16A C -0.013(3) -0.075(3) -0.2616(19) 0.0660(14) Uani 0.168(3) 1 d D . P A 2
H16D H 0.057984 -0.113671 -0.250678 0.099 Uiso 0.168(3) 1 calc R U P A 2
H16E H -0.098268 -0.138765 -0.294729 0.099 Uiso 0.168(3) 1 calc R U P A 2
H16F H -0.012010 -0.042636 -0.322614 0.099 Uiso 0.168(3) 1 calc R U P A 2
O21 O 0.43142(17) 0.60832(18) 0.37584(16) 0.0380(4) Uani 1 1 d . . . . .
O22 O 0.19106(19) 0.4479(2) 0.01591(18) 0.0532(6) Uani 1 1 d . . . . .
O23 O 0.7463(2) 0.8462(2) 0.3266(2) 0.0580(6) Uani 1 1 d . . . . .
O24 O 0.3852(2) 0.5719(2) -0.03130(19) 0.0609(6) Uani 1 1 d . . . . .
N21 N 0.2732(2) 0.5050(2) 0.13122(19) 0.0359(5) Uani 1 1 d . . . . .
N22 N 0.58910(19) 0.72539(19) 0.35036(19) 0.0343(5) Uani 1 1 d . . . . .
N23 N 0.5623(2) 0.7130(2) 0.1479(2) 0.0424(6) Uani 1 1 d . . . . .
C21 C 0.4693(2) 0.6382(2) 0.3024(2) 0.0306(5) Uani 1 1 d . . . . .
C22 C 0.6390(3) 0.7672(2) 0.2778(3) 0.0408(7) Uani 1 1 d . . . . .
C23 C 0.4409(3) 0.6182(3) 0.0849(3) 0.0386(6) Uani 1 1 d . . . . .
C24 C 0.3922(2) 0.5845(2) 0.1667(2) 0.0326(5) Uani 1 1 d . . . . .
C25 C 0.6685(3) 0.7857(3) 0.4889(3) 0.0530(8) Uani 1 1 d . . . . .
H25A H 0.629653 0.741102 0.527632 0.079 Uiso 0.55(4) 1 calc R U P B 1
H25B H 0.670035 0.874037 0.528891 0.079 Uiso 0.55(4) 1 calc R U P B 1
H25C H 0.758956 0.782276 0.502580 0.079 Uiso 0.55(4) 1 calc R U P B 1
H25D H 0.744368 0.855474 0.511294 0.079 Uiso 0.45(4) 1 calc R U P B 2
H25E H 0.700031 0.723527 0.510972 0.079 Uiso 0.45(4) 1 calc R U P B 2
H25F H 0.614245 0.818413 0.536837 0.079 Uiso 0.45(4) 1 calc R U P B 2
C26 C 0.6152(4) 0.7576(4) 0.0715(3) 0.0686(10) Uani 1 1 d . . . . .
H26A H 0.662797 0.848304 0.123075 0.103 Uiso 1 1 calc R U . . .
H26B H 0.542378 0.742532 -0.005494 0.103 Uiso 1 1 calc R U . . .
H26C H 0.675915 0.711927 0.045910 0.103 Uiso 1 1 calc R U . . .
N31 N 0.2362(2) 0.4867(2) 0.4585(2) 0.0380(5) Uani 1 1 d . . . . .
C32 C 0.3415(3) 0.5486(3) 0.5713(3) 0.0467(7) Uani 1 1 d . . . . .
H32 H 0.421914 0.592250 0.573913 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3369(3) 0.5510(3) 0.6830(3) 0.0532(8) Uani 1 1 d . . . . .
H33 H 0.412830 0.596286 0.761093 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2225(3) 0.4879(3) 0.6805(3) 0.0574(9) Uani 1 1 d . . . . .
H34 H 0.217117 0.488633 0.756430 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1141(3) 0.4224(3) 0.5643(3) 0.0550(8) Uani 1 1 d . . . . .
H35 H 0.033337 0.376478 0.559152 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1253(3) 0.4250(3) 0.4578(3) 0.0438(7) Uani 1 1 d . . . . .
H36 H 0.050281 0.380414 0.378988 0.053 Uiso 1 1 calc R U . . .
N41 N 0.1615(2) 0.6488(2) 0.3299(2) 0.0368(5) Uani 1 1 d . . . . .
C42 C 0.0508(3) 0.6454(3) 0.2457(3) 0.0405(6) Uani 1 1 d . . . . .
H42 H 0.008173 0.573463 0.163133 0.049 Uiso 1 1 calc R U . . .
C43 C -0.0026(3) 0.7434(3) 0.2757(3) 0.0521(8) Uani 1 1 d . . . . .
H43 H -0.082281 0.738073 0.215514 0.063 Uiso 1 1 calc R U . . .
C44 C 0.0607(4) 0.8484(3) 0.3932(3) 0.0615(9) Uani 1 1 d . . . . .
H44 H 0.025296 0.916855 0.415627 0.074 Uiso 1 1 calc R U . . .
C45 C 0.1762(4) 0.8543(3) 0.4789(3) 0.0589(9) Uani 1 1 d . . . . .
H45 H 0.222726 0.927176 0.560287 0.071 Uiso 1 1 calc R U . . .
C46 C 0.2222(3) 0.7522(3) 0.4439(3) 0.0479(8) Uani 1 1 d . . . . .
H46 H 0.300937 0.755331 0.503480 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11 2.203(3) . ?
Zn1 O11 2.155(3) . ?
Zn1 O12A 2.164(14) . ?
Zn1 O11A 1.959(14) . ?
Zn1 O21 2.0972(17) . ?
Zn1 N21 2.182(2) . ?
Zn1 N31 2.087(2) . ?
Zn1 N41 2.133(2) . ?
O1W H1WA 0.816(10) . ?
O1W H1WB 0.815(9) . ?
O2W H2WA 0.832(9) . ?
O2W H2WB 0.819(10) . ?
O12 N11 1.255(4) . ?
N11 C14 1.343(4) . ?
O11 C11 1.248(4) . ?
O13 C12 1.209(4) . ?
O14 C13 1.214(4) . ?
N12 C11 1.374(4) . ?
N12 C12 1.386(4) . ?
N12 C15 1.463(5) . ?
N13 C12 1.373(5) . ?
N13 C13 1.413(4) . ?
N13 C16 1.473(5) . ?
C11 C14 1.434(5) . ?
C13 C14 1.433(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O12A N11A 1.25(2) . ?
N11A C14A 1.37(2) . ?
O11A C11A 1.258(14) . ?
O13A C12A 1.207(14) . ?
O14A C13A 1.222(15) . ?
N12A C11A 1.382(14) . ?
N12A C12A 1.387(14) . ?
N12A C15A 1.472(15) . ?
N13A C12A 1.375(14) . ?
N13A C13A 1.409(14) . ?
N13A C16A 1.475(15) . ?
C11A C14A 1.430(15) . ?
C13A C14A 1.425(15) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
O21 C21 1.249(3) . ?
O22 N21 1.264(2) . ?
O23 C22 1.214(3) . ?
O24 C23 1.217(3) . ?
N21 C24 1.343(3) . ?
N22 C21 1.360(3) . ?
N22 C22 1.386(4) . ?
N22 C25 1.467(3) . ?
N23 C22 1.383(4) . ?
N23 C23 1.395(3) . ?
N23 C26 1.466(4) . ?
C21 C24 1.441(3) . ?
C23 C24 1.431(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N31 C32 1.347(3) . ?
N31 C36 1.334(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.363(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.364(4) . ?
C36 H36 0.9500 . ?
N41 C42 1.344(3) . ?
N41 C46 1.334(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(4) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Zn1 N11 74.21(10) . . ?
O11 Zn1 N21 90.47(11) . . ?
O12A Zn1 N21 93.1(4) . . ?
O11A Zn1 O12A 84.8(6) . . ?
O11A Zn1 O21 165.0(5) . . ?
O11A Zn1 N21 92.8(6) . . ?
O11A Zn1 N31 96.0(6) . . ?
O11A Zn1 N41 98.4(4) . . ?
O21 Zn1 N11 103.51(9) . . ?
O21 Zn1 O11 166.61(11) . . ?
O21 Zn1 O12A 85.8(4) . . ?
O21 Zn1 N21 76.15(7) . . ?
O21 Zn1 N41 92.00(8) . . ?
N21 Zn1 N11 83.69(10) . . ?
N31 Zn1 N11 94.99(10) . . ?
N31 Zn1 O11 99.16(12) . . ?
N31 Zn1 O12A 82.2(4) . . ?
N31 Zn1 O21 94.17(8) . . ?
N31 Zn1 N21 169.56(8) . . ?
N31 Zn1 N41 92.72(9) . . ?
N41 Zn1 N11 162.09(9) . . ?
N41 Zn1 O11 88.62(9) . . ?
N41 Zn1 O12A 174.2(4) . . ?
N41 Zn1 N21 91.53(9) . . ?
H1WA O1W H1WB 105.5(16) . . ?
H2WA O2W H2WB 104.1(16) . . ?
O12 N11 Zn1 125.1(2) . . ?
O12 N11 C14 120.8(3) . . ?
C14 N11 Zn1 113.2(2) . . ?
C11 O11 Zn1 111.6(2) . . ?
C11 N12 C12 123.2(3) . . ?
C11 N12 C15 118.9(3) . . ?
C12 N12 C15 117.7(3) . . ?
C12 N13 C13 125.5(3) . . ?
C12 N13 C16 117.0(3) . . ?
C13 N13 C16 117.3(3) . . ?
O11 C11 N12 118.6(3) . . ?
O11 C11 C14 123.0(3) . . ?
N12 C11 C14 118.2(3) . . ?
O13 C12 N12 121.2(4) . . ?
O13 C12 N13 122.2(4) . . ?
N13 C12 N12 116.6(3) . . ?
O14 C13 N13 119.8(3) . . ?
O14 C13 C14 125.6(3) . . ?
N13 C13 C14 114.4(3) . . ?
N11 C14 C11 112.1(3) . . ?
N11 C14 C13 127.0(3) . . ?
C13 C14 C11 120.8(3) . . ?
N12 C15 H15A 109.5 . . ?
N12 C15 H15B 109.5 . . ?
N12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11A O12A Zn1 123.5(12) . . ?
O12A N11A C14A 123.5(16) . . ?
C11A O11A Zn1 125.0(14) . . ?
C11A N12A C12A 123.1(13) . . ?
C11A N12A C15A 121.4(15) . . ?
C12A N12A C15A 115.1(14) . . ?
C12A N13A C13A 123.2(13) . . ?
C12A N13A C16A 116.1(16) . . ?
C13A N13A C16A 119.2(16) . . ?
O11A C11A N12A 117.3(14) . . ?
O11A C11A C14A 125.4(13) . . ?
N12A C11A C14A 116.6(13) . . ?
O13A C12A N12A 121.6(17) . . ?
O13A C12A N13A 119.7(16) . . ?
N13A C12A N12A 118.6(13) . . ?
O14A C13A N13A 119.1(14) . . ?
O14A C13A C14A 124.8(15) . . ?
N13A C13A C14A 115.8(13) . . ?
N11A C14A C11A 124.8(13) . . ?
N11A C14A C13A 113.0(14) . . ?
C13A C14A C11A 122.1(13) . . ?
N12A C15A H15D 109.5 . . ?
N12A C15A H15E 109.5 . . ?
N12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N13A C16A H16D 109.5 . . ?
N13A C16A H16E 109.5 . . ?
N13A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C21 O21 Zn1 114.08(14) . . ?
O22 N21 Zn1 124.38(18) . . ?
O22 N21 C24 121.7(2) . . ?
C24 N21 Zn1 113.91(16) . . ?
C21 N22 C22 124.1(2) . . ?
C21 N22 C25 118.8(2) . . ?
C22 N22 C25 117.0(2) . . ?
C22 N23 C23 124.9(2) . . ?
C22 N23 C26 116.9(2) . . ?
C23 N23 C26 118.3(2) . . ?
O21 C21 N22 119.6(2) . . ?
O21 C21 C24 123.3(2) . . ?
N22 C21 C24 117.1(2) . . ?
O23 C22 N22 121.0(3) . . ?
O23 C22 N23 122.0(3) . . ?
N23 C22 N22 117.0(2) . . ?
O24 C23 N23 119.4(3) . . ?
O24 C23 C24 125.5(3) . . ?
N23 C23 C24 115.0(2) . . ?
N21 C24 C21 112.0(2) . . ?
N21 C24 C23 126.3(2) . . ?
C23 C24 C21 121.7(2) . . ?
N22 C25 H25A 109.5 . . ?
N22 C25 H25B 109.5 . . ?
N22 C25 H25C 109.5 . . ?
N22 C25 H25D 109.5 . . ?
N22 C25 H25E 109.5 . . ?
N22 C25 H25F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N23 C26 H26A 109.5 . . ?
N23 C26 H26B 109.5 . . ?
N23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 N31 Zn1 123.7(2) . . ?
C36 N31 Zn1 119.09(18) . . ?
C36 N31 C32 117.2(3) . . ?
N31 C32 H32 118.7 . . ?
N31 C32 C33 122.5(3) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.5(3) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
N31 C36 C35 123.4(3) . . ?
N31 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C42 N41 Zn1 122.01(18) . . ?
C46 N41 Zn1 119.67(19) . . ?
C46 N41 C42 118.2(2) . . ?
N41 C42 H42 119.1 . . ?
N41 C42 C43 121.9(3) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.8 . . ?
C46 C45 C44 118.3(3) . . ?
C46 C45 H45 120.8 . . ?
N41 C46 C45 122.9(3) . . ?
N41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O13 0.816(10) 2.37(4) 3.036(5) 140(5) . yes
O1W H1WA O13A 0.816(10) 2.26(4) 2.96(2) 143(6) . yes
O1W H1WB O1W 0.815(9) 2.393(10) 2.897(7) 120.9(9) 2_454 yes
O2W H2WB O1W 0.819(10) 2.11(2) 2.868(7) 155(4) 2 yes
C25 H25B O13 0.98 2.60 3.237(5) 123.0 1_666 yes
C26 H26C O22 0.98 2.62 3.588(5) 167.6 2_665 yes
C32 H32 O12 0.95 2.62 3.297(4) 129.0 2_666 yes
C32 H32 O21 0.95 2.55 3.140(4) 120.3 . yes
C36 H36 O11 0.95 2.57 3.227(4) 126.1 . yes
C36 H36 O11A 0.95 2.47 3.065(19) 120.9 . yes
C42 H42 O11 0.95 2.55 3.052(4) 113.5 . yes
C42 H42 O22 0.95 2.53 3.165(3) 124.8 2_565 yes
C43 H43 O22 0.95 2.59 3.183(4) 121.2 2_565 yes
C45 H45 O23 0.95 2.45 3.250(4) 142.1 2_676 yes

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 N11 C14 C11 -13.0(5) . . . . ?
Zn1 N11 C14 C13 164.6(5) . . . . ?
Zn1 O11 C11 N12 -163.0(4) . . . . ?
Zn1 O11 C11 C14 22.9(6) . . . . ?
Zn1 O12A N11A C14A -19(3) . . . . ?
Zn1 O11A C11A N12A -142(2) . . . . ?
Zn1 O11A C11A C14A 27(4) . . . . ?
Zn1 O21 C21 N22 172.38(18) . . . . ?
Zn1 O21 C21 C24 -7.7(3) . . . . ?
Zn1 N21 C24 C21 2.4(3) . . . . ?
Zn1 N21 C24 C23 -176.0(2) . . . . ?
Zn1 N31 C32 C33 175.6(2) . . . . ?
Zn1 N31 C36 C35 -176.4(3) . . . . ?
Zn1 N41 C42 C43 174.5(2) . . . . ?
Zn1 N41 C46 C45 -176.1(3) . . . . ?
O12 N11 C14 C11 177.4(4) . . . . ?
O12 N11 C14 C13 -5.1(7) . . . . ?
O11 C11 C14 N11 -6.7(7) . . . . ?
O11 C11 C14 C13 175.5(5) . . . . ?
O14 C13 C14 N11 5.7(9) . . . . ?
O14 C13 C14 C11 -177.0(5) . . . . ?
N12 C11 C14 N11 179.1(5) . . . . ?
N12 C11 C14 C13 1.4(8) . . . . ?
N13 C13 C14 N11 -169.7(5) . . . . ?
N13 C13 C14 C11 7.7(8) . . . . ?
C11 N12 C12 O13 -173.7(6) . . . . ?
C11 N12 C12 N13 6.2(8) . . . . ?
C12 N12 C11 O11 176.7(5) . . . . ?
C12 N12 C11 C14 -8.9(8) . . . . ?
C12 N13 C13 O14 173.4(6) . . . . ?
C12 N13 C13 C14 -11.0(8) . . . . ?
C13 N13 C12 O13 -175.7(6) . . . . ?
C13 N13 C12 N12 4.4(8) . . . . ?
C15 N12 C11 O11 1.2(8) . . . . ?
C15 N12 C11 C14 175.6(6) . . . . ?
C15 N12 C12 O13 1.9(9) . . . . ?
C15 N12 C12 N13 -178.3(6) . . . . ?
C16 N13 C12 O13 0.5(9) . . . . ?
C16 N13 C12 N12 -179.4(5) . . . . ?
C16 N13 C13 O14 -2.8(8) . . . . ?
C16 N13 C13 C14 172.8(5) . . . . ?
O12A N11A C14A C11A -6(4) . . . . ?
O12A N11A C14A C13A 176(2) . . . . ?
O11A C11A C14A N11A 3(5) . . . . ?
O11A C11A C14A C13A -179(3) . . . . ?
O14A C13A C14A N11A 10(4) . . . . ?
O14A C13A C14A C11A -169(3) . . . . ?
N12A C11A C14A N11A 173(3) . . . . ?
N12A C11A C14A C13A -9(4) . . . . ?
N13A C13A C14A N11A -177(3) . . . . ?
N13A C13A C14A C11A 4(4) . . . . ?
C11A N12A C12A O13A 179(3) . . . . ?
C11A N12A C12A N13A -1(4) . . . . ?
C12A N12A C11A O11A 178(3) . . . . ?
C12A N12A C11A C14A 7(4) . . . . ?
C12A N13A C13A O14A 176(3) . . . . ?
C12A N13A C13A C14A 2(4) . . . . ?
C13A N13A C12A O13A 176(3) . . . . ?
C13A N13A C12A N12A -4(4) . . . . ?
C15A N12A C11A O11A -10(5) . . . . ?
C15A N12A C11A C14A 179(3) . . . . ?
C15A N12A C12A O13A 7(4) . . . . ?
C15A N12A C12A N13A -173(3) . . . . ?
C16A N13A C12A O13A 10(4) . . . . ?
C16A N13A C12A N12A -170(3) . . . . ?
C16A N13A C13A O14A -19(5) . . . . ?
C16A N13A C13A C14A 168(3) . . . . ?
O21 C21 C24 N21 3.5(4) . . . . ?
O21 C21 C24 C23 -178.0(3) . . . . ?
O22 N21 C24 C21 -179.8(2) . . . . ?
O22 N21 C24 C23 1.8(4) . . . . ?
O24 C23 C24 N21 -6.1(5) . . . . ?
O24 C23 C24 C21 175.6(3) . . . . ?
N22 C21 C24 N21 -176.6(2) . . . . ?
N22 C21 C24 C23 1.9(4) . . . . ?
N23 C23 C24 N21 173.4(2) . . . . ?
N23 C23 C24 C21 -4.8(4) . . . . ?
C21 N22 C22 O23 179.4(3) . . . . ?
C21 N22 C22 N23 -2.0(4) . . . . ?
C22 N22 C21 O21 -178.4(2) . . . . ?
C22 N22 C21 C24 1.7(4) . . . . ?
C22 N23 C23 O24 -175.7(3) . . . . ?
C22 N23 C23 C24 4.7(4) . . . . ?
C23 N23 C22 O23 177.1(3) . . . . ?
C23 N23 C22 N22 -1.5(4) . . . . ?
C25 N22 C21 O21 -2.3(4) . . . . ?
C25 N22 C21 C24 177.8(2) . . . . ?
C25 N22 C22 O23 3.2(4) . . . . ?
C25 N22 C22 N23 -178.1(2) . . . . ?
C26 N23 C22 O23 -1.5(4) . . . . ?
C26 N23 C22 N22 179.9(3) . . . . ?
C26 N23 C23 O24 2.9(4) . . . . ?
C26 N23 C23 C24 -176.7(3) . . . . ?
N31 C32 C33 C34 0.6(5) . . . . ?
C32 N31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 N31 0.5(5) . . . . ?
C36 N31 C32 C33 -0.9(5) . . . . ?
N41 C42 C43 C44 1.7(5) . . . . ?
C42 N41 C46 C45 0.5(5) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C43 C44 C45 C46 -1.5(6) . . . . ?
C44 C45 C46 N41 1.2(5) . . . . ?
C46 N41 C42 C43 -2.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.277 0.799 0.802 36.3 3.1 ?
2 0.723 0.201 0.198 36.3 3.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
