# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NUIG4
_database_code_depnum_ccdc_archive 'CCDC 2109469'
loop_
_audit_author_name
_audit_author_address
'Ewa Patyk-Kazmierczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_NUIG4               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 'Poor diffracting properties of the sample crystal affected 
the resolution of collected data'
;
_vrf_PLAT029_NUIG4               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.971 Why?  
RESPONSE: 'Poor diffracting properties of the sample crystal affected 
data at higher resolution'
;
_vrf_PLAT084_NUIG4               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.27 Report
RESPONSE: 'Data quality and number was affected by the poor diffracting 
properties of the sample crystal, leading to lower quality of 
the structural model.'
;
_vrf_PLAT090_NUIG4               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       6.07 Note  
RESPONSE: 'Data/parameter ratio was affected by the number of 
collected reflections (lowered due to the poor difracting 
properties of the crystal) and high number of the symmetry-independent 
atoms'
;
_vrf_PLAT341_NUIG4               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01038 Ang.  
RESPONSE: 'Structural model affected by the data quality'
;
# end Validation Reply Form
_chemical_name_common            NUIG4
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H27 N3 O13 Zn4'
_chemical_formula_sum            'C45 H27 N3 O13 Zn4'
_chemical_formula_weight         1079.17
_chemical_absolute_configuration ?
_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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   19.1455(19)
_cell_length_b                   19.1455(19)
_cell_length_c                   19.117(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7007.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      44.16
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1316 before and 0.0775 after correction. The Ratio of minimum to maximum transmission is 0.6925. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14854
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        46.669
_diffrn_reflns_theta_max         46.669
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3094
_reflns_number_total             4024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     1132
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1820P)²+32.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2714
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70(16)
 0.30(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C2C-C4C
 1.5 with sigma of 0.001
 C11B-N10B
 1.25 with sigma of 0.002
 C4B-C2B
 1.5 with sigma of 0.002
 C7B-N10B
 1.45 with sigma of 0.02
 C15A-C18A
 1.5 with sigma of 0.001
 C7C-N10C
 1.45 with sigma of 0.002
 C18A-O19A
 1.21 with sigma of 0.001
 C18A-O20A
 1.21 with sigma of 0.001
 O3C-C2C
 1.21 with sigma of 0.001
 C2C-O1C
 1.21 with sigma of 0.001
 C2A-O3A
 1.21 with sigma of 0.001
 O1A-C2A
 1.21 with sigma of 0.001
 O1B-C2B
 1.21 with sigma of 0.001
 O3B-C2B
 1.21 with sigma of 0.001
 C18B-O19B
 1.21 with sigma of 0.001
 C18B-O20B
 1.21 with sigma of 0.001
 N10A-C11A
 1.25 with sigma of 0.002
 N10A-C7A
 1.45 with sigma of 0.001
 C4A-C2A
 1.5 with sigma of 0.001
 C12C-C11C
 1.45 with sigma of 0.001
 N10C-C11C
 1.25 with sigma of 0.001
 C18C-O20C
 1.21 with sigma of 0.002
 C18C-O19C
 1.21 with sigma of 0.002
 C18C-C15C
 1.5 with sigma of 0.002
 C7B-C11B
 2.25 with sigma of 0.001
 C5C-C2C
 2.5 with sigma of 0.01
 C9C-C2C
 2.5 with sigma of 0.01
 C6B-N10B
 2.5 with sigma of 0.01
 N10B-C8B
 2.5 with sigma of 0.01
 C14B-C18B
 2.5 with sigma of 0.01
 C16B-C18B
 2.5 with sigma of 0.01
 C13B-C11B
 2.5 with sigma of 0.01
 C11B-C17B
 2.5 with sigma of 0.01
 C18A-C14A
 2.5 with sigma of 0.01
 C18A-C16A
 2.5 with sigma of 0.01
 C11A-C13A
 2.5 with sigma of 0.01
 C11A-C17A
 2.5 with sigma of 0.01
 O20B-C15B
 2.2 with sigma of 0.01
 O19B-C15B
 2.2 with sigma of 0.01
 O19B-O20B
 2.1 with sigma of 0.01
 O20A-O19A
 2.2 with sigma of 0.01
 C11A-C7A
 2.5 with sigma of 0.002
 C8A-N10A
 2.5 with sigma of 0.001
 C9A-C2A
 2.5 with sigma of 0.01
 C2A-C5A
 2.5 with sigma of 0.01
 N10A-C6A
 2.5 with sigma of 0.001
 N10A-C8A
 2.5 with sigma of 0.001
 C13C-C11C
 2.5 with sigma of 0.01
 C11C-C17C
 2.5 with sigma of 0.01
 N10C-C8C
 2.5 with sigma of 0.01
 N10C-C6C
 2.5 with sigma of 0.01
 C18C-C16C
 2.5 with sigma of 0.01
 C18C-C14C
 2.5 with sigma of 0.01
 C15C-O20C
 2.2 with sigma of 0.01
 N10C-C17C
 2.6 with sigma of 0.01
 C2B-C5B
 2.5 with sigma of 0.01
 C9B-C2B
 2.5 with sigma of 0.01
4. Restrained planarity
 N10B, C2B, C4B, C5B, C6B, C7B, C8B, C9B
 with sigma of 0.05
 C12B, C13B, C14B, C15B, C16B, C17B
 with sigma of 0.01
 C11B, C12B, C13B, C14B, C15B, C16B, C17B
 with sigma of 0.001
 O1B, O3B, N10B, C2B, C4B, C5B, C6B, C7B, C8B, C9B
 with sigma of 0.001
 O1C, O3C, C2C, C4C, C5C, C6C, C7C, C8C, C9C
 with sigma of 0.001
 O1W, C12B, C13B, C14B, C15B, C16B, C17B
 with sigma of 0.01
 O1C, O3C, N10C, C2C, C4C, C5C, C6C, C7C, C8C, C9C
 with sigma of 0.01
 O19B, O20B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B
 with sigma of 0.001
 O19A, O20A, C12A, C13A, C14A, C15A, C16A, C17A, C18A
 with sigma of 0.01
 O1A, O3A, N10A, C2A, C4A, C5A, C6A, C7A, C8A, C9A
 with sigma of 0.01
 N10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A
 with sigma of 0.01
 O19A, O20A, N10A, C7A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A
 with sigma of 0.01
 O19C, O20C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C
 with sigma of 0.001
 O19C, O20C, N10C, C7C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C
 with sigma of 0.01
5. Rigid bond restraints
 Zn1, Zn2, Zn3, Zn4, O1A, O3A, O19A, O20A, O1B, O3B, O19B, O20B, O1C, O3C,
 O19C, O20C, O1W, N10A, N10B, N10C, C2A, C4A, C5A, C6A, C7A, C8A, C9A, C11A,
 C12A, C13A, C14A, C15A, C16A, C17A, C18A, C2B, C4B, C5B, C6B, C7B, C8B, C9B,
 C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C2C, C4C, C5C, C6C, C7C, C8C,
 C9C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
Zn1 \\sim Zn2 \\sim Zn3 \\sim Zn4 \\sim O1A \\sim O3A \\sim O19A \\sim O20A
\\sim O1B \\sim O3B \\sim O19B \\sim O20B \\sim O1C \\sim O3C \\sim O19C \\sim
O20C \\sim O1W \\sim N10A \\sim N10B \\sim N10C \\sim C2A \\sim C4A \\sim C5A
\\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C11A \\sim C12A \\sim C13A \\sim
C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C2B \\sim C4B \\sim C5B
\\sim C6B \\sim C7B \\sim C8B \\sim C9B \\sim C11B \\sim C12B \\sim C13B \\sim
C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C2C \\sim C4C \\sim C5C
\\sim C6C \\sim C7C \\sim C8C \\sim C9C \\sim C11C \\sim C12C \\sim C13C \\sim
C14C \\sim C15C \\sim C16C \\sim C17C \\sim C18C: within 2A with sigma of 0.03
and sigma for terminal atoms of 0.06
Uanis(C9C) \\sim Ueq, Uanis(Zn1) \\sim Ueq, Uanis(Zn2) \\sim Ueq, Uanis(Zn4)
\\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O1C) \\sim Ueq,
Uanis(O1B) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(Zn3) \\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C4B) \\sim Ueq, Uanis(O3C) \\sim Ueq, Uanis(C4C) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C5C) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C7C) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(N10B) \\sim Ueq, Uanis(N10C) \\sim Ueq, Uanis(N10A) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C11C) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C13B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C13C) \\sim Ueq,
Uanis(C17C) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C14B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C14C) \\sim Ueq,
Uanis(C16C) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C15C) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C18C) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(O19B) \\sim Ueq, Uanis(O20B) \\sim Ueq, Uanis(O20C) \\sim Ueq,
Uanis(O19C) \\sim Ueq, Uanis(O19A) \\sim Ueq, Uanis(O20A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
7.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C8A(H8A), C6A(H6A), C5A(H5A), C11A(H11A), C14A(H14A), C13A(H13A),
 C17A(H17A), C16A(H16A), C5B(H5B), C6B(H6B), C8B(H8B), C9B(H9B), C11B(H11B),
 C14B(H14B), C13B(H13B), C17B(H17B), C16B(H16B), C9C(H9C), C8C(H8C), C6C(H6C),
 C5C(H5C), C11C(H11C), C13C(H13C), C14C(H14C), C16C(H16C), C17C(H17C)
7.b Fitted hexagon refined as free rotating group:
 C4A(C9A,C8A,C7A,C6A,C5A), C15A(C14A,C13A,C12A,C17A,C16A), C4B(C5B,C6B,C7B,C8B,
 C9B), C15B(C14B,C13B,C12B,C17B,C16B), C4C(C9C,C8C,C7C,C6C,C5C), C12C(C13C,C14C,
 C15C,C16C,C17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09119(17) 0.67693(17) 0.2668(3) 0.0514(11) Uani 1 1 d . U . . .
Zn2 Zn 0.20124(17) 0.55756(17) 0.2670(4) 0.0528(11) Uani 1 1 d . U . . .
Zn3 Zn 0.08395(18) 0.56294(19) 0.3893(4) 0.0620(12) Uani 1 1 d . U . . .
Zn4 Zn 0.20763(17) 0.67669(17) 0.3800(3) 0.0484(11) Uani 1 1 d . U . . .
O1A O 0.3068(7) 0.6552(5) 0.3557(6) 0.050(4) Uani 1 1 d D U . . .
O3A O 0.2998(8) 0.5635(6) 0.2815(6) 0.066(4) Uani 1 1 d D U . . .
O19A O 0.9984(7) 0.6559(5) 0.2582(5) 0.055(4) Uani 1 1 d D U . . .
O20A O 0.9964(10) 0.5724(6) 0.3389(6) 0.109(7) Uani 1 1 d D U . . .
O1B O 0.19716(18) 0.59693(13) 0.1640(5) 0.061(4) Uani 1 1 d D U . . .
O3B O 0.11089(16) 0.66592(14) 0.1628(5) 0.076(5) Uani 1 1 d D U . . .
O19B O 0.21046(19) 0.66641(12) -0.5218(7) 0.119(7) Uani 1 1 d D U . . .
O20B O 0.1140(2) 0.60849(12) -0.5268(7) 0.167(9) Uani 1 1 d D U . . .
O1C O 0.1691(3) 0.4594(6) 0.2672(3) 0.073(4) Uani 1 1 d D U . . .
O3C O 0.0931(4) 0.4646(5) 0.3300(3) 0.100(6) Uani 1 1 d D U . . .
O19C O 0.20349(16) -0.2222(6) 0.34643(14) 0.087(6) Uani 1 1 d D U . . .
O20C O 0.11946(16) -0.2201(6) 0.26843(13) 0.099(6) Uani 1 1 d D U . . .
O1W O 0.1497(6) 0.6205(5) 0.3254(10) 0.040(3) Uani 1 1 d . U . . .
N10A N 0.6262(4) 0.5926(5) 0.3238(5) 0.104(7) Uani 1 1 d D U . . .
N10B N 0.19079(18) 0.65065(15) -0.1663(5) 0.137(7) Uani 1 1 d D U . . .
N10C N 0.09835(19) 0.1263(4) 0.26503(18) 0.134(7) Uani 1 1 d D U . . .
C2A C 0.3257(4) 0.6077(5) 0.3185(5) 0.062(5) Uani 1 1 d D U . . .
C4A C 0.4039(4) 0.6022(4) 0.3187(4) 0.073(6) Uani 1 1 d D U . . .
C9A C 0.4388(4) 0.5516(5) 0.2800(5) 0.078(6) Uani 1 1 d DG U . . .
H9A H 0.4136 0.5199 0.2531 0.093 Uiso 1 1 calc R . . . .
C8A C 0.5113(4) 0.5484(5) 0.2816(5) 0.092(7) Uani 1 1 d DG U . . .
H8A H 0.5347 0.5145 0.2557 0.110 Uiso 1 1 calc R . . . .
C7A C 0.5489(4) 0.5957(4) 0.3218(4) 0.094(7) Uani 1 1 d DG U . . .
C6A C 0.5140(4) 0.6463(5) 0.3605(5) 0.078(6) Uani 1 1 d DG U . . .
H6A H 0.5392 0.6780 0.3874 0.094 Uiso 1 1 calc R . . . .
C5A C 0.4415(4) 0.6496(5) 0.3589(5) 0.086(7) Uani 1 1 d DG U . . .
H5A H 0.4181 0.6835 0.3848 0.103 Uiso 1 1 calc R . . . .
C11A C 0.6721(4) 0.6258(5) 0.2913(5) 0.108(8) Uani 1 1 d D U . . .
H11A H 0.6548 0.6586 0.2598 0.129 Uiso 1 1 calc R . . . .
C15A C 0.8941(4) 0.6164(4) 0.2976(4) 0.087(6) Uani 1 1 d D U . . .
C14A C 0.8606(5) 0.6630(5) 0.2530(5) 0.090(7) Uani 1 1 d DG U . . .
H14A H 0.8867 0.6923 0.2244 0.108 Uiso 1 1 calc R . . . .
C13A C 0.7880(5) 0.6657(5) 0.2513(6) 0.104(7) Uani 1 1 d DG U . . .
H13A H 0.7656 0.6969 0.2215 0.124 Uiso 1 1 calc R . . . .
C12A C 0.7490(4) 0.6219(5) 0.2941(5) 0.095(7) Uani 1 1 d G U . . .
C17A C 0.7825(5) 0.5753(5) 0.3386(5) 0.103(7) Uani 1 1 d DG U . . .
H17A H 0.7564 0.5460 0.3673 0.123 Uiso 1 1 calc R . . . .
C16A C 0.8551(5) 0.5726(5) 0.3404(5) 0.093(7) Uani 1 1 d DG U . . .
H16A H 0.8775 0.5414 0.3702 0.112 Uiso 1 1 calc R . . . .
C18A C 0.9724(5) 0.6146(5) 0.2984(5) 0.089(7) Uani 1 1 d D U . . .
C2B C 0.15647(17) 0.63397(14) 0.1328(4) 0.077(6) Uani 1 1 d D U . . .
C4B C 0.16424(10) 0.63925(8) 0.0549(4) 0.079(6) Uani 1 1 d D U . . .
C5B C 0.21720(11) 0.60181(10) 0.0222(4) 0.090(6) Uani 1 1 d DG U . . .
H5B H 0.2471 0.5741 0.0486 0.108 Uiso 1 1 calc R . . . .
C6B C 0.22543(15) 0.60586(13) -0.0499(4) 0.101(7) Uani 1 1 d DG U . . .
H6B H 0.2609 0.5808 -0.0718 0.121 Uiso 1 1 calc R . . . .
C7B C 0.18072(17) 0.64734(14) -0.0893(4) 0.127(7) Uani 1 1 d DG U . . .
C8B C 0.12776(16) 0.68477(13) -0.0566(4) 0.118(7) Uani 1 1 d DG U . . .
H8B H 0.0978 0.7125 -0.0830 0.142 Uiso 1 1 calc R . . . .
C9B C 0.11952(12) 0.68073(10) 0.0155(4) 0.113(7) Uani 1 1 d DG U . . .
H9B H 0.0841 0.7058 0.0373 0.135 Uiso 1 1 calc R . . . .
C11B C 0.14132(19) 0.62126(12) -0.1971(4) 0.162(9) Uani 1 1 d D U . . .
H11B H 0.1047 0.5990 -0.1741 0.194 Uiso 1 1 calc R . . . .
C15B C 0.15724(12) 0.63330(7) -0.4206(5) 0.162(8) Uani 1 1 d D U . . .
C14B C 0.20851(13) 0.66366(10) -0.3790(6) 0.161(9) Uani 1 1 d DG U . . .
H14B H 0.2461 0.6865 -0.3997 0.193 Uiso 1 1 calc R . . . .
C13B C 0.20360(17) 0.65991(12) -0.3066(6) 0.164(9) Uani 1 1 d DG U . . .
H13B H 0.2379 0.6802 -0.2788 0.196 Uiso 1 1 calc R . . . .
C12B C 0.1474(2) 0.62580(12) -0.2757(5) 0.165(9) Uani 1 1 d G U . . .
C17B C 0.09616(17) 0.59544(12) -0.3172(6) 0.172(9) Uani 1 1 d DG U . . .
H17B H 0.0586 0.5726 -0.2966 0.206 Uiso 1 1 calc R . . . .
C16B C 0.10107(13) 0.59919(10) -0.3897(6) 0.173(9) Uani 1 1 d DG U . . .
H16B H 0.0668 0.5789 -0.4175 0.207 Uiso 1 1 calc R . . . .
C18B C 0.16129(18) 0.63656(11) -0.4957(6) 0.155(8) Uani 1 1 d D U . . .
C2C C 0.12603(19) 0.4229(4) 0.29574(14) 0.090(6) Uani 1 1 d D U . . .
C4C C 0.1178(3) 0.3453(4) 0.2885(3) 0.095(6) Uani 1 1 d D U . . .
C9C C 0.0656(3) 0.3100(4) 0.3246(3) 0.111(7) Uani 1 1 d DG U . . .
H9C H 0.0353 0.3345 0.3536 0.133 Uiso 1 1 calc R . . . .
C8C C 0.0588(3) 0.2381(4) 0.3173(3) 0.117(8) Uani 1 1 d DG U . . .
H8C H 0.0238 0.2145 0.3414 0.141 Uiso 1 1 calc R . . . .
C7C C 0.10407(17) 0.2015(4) 0.27387(16) 0.129(7) Uani 1 1 d DG U . . .
C6C C 0.1563(3) 0.2368(4) 0.2378(3) 0.121(8) Uani 1 1 d DG U . . .
H6C H 0.1866 0.2124 0.2087 0.145 Uiso 1 1 calc R . . . .
C5C C 0.1631(3) 0.3088(4) 0.2451(3) 0.104(7) Uani 1 1 d DG U . . .
H5C H 0.1981 0.3324 0.2209 0.125 Uiso 1 1 calc R . . . .
C11C C 0.14390(14) 0.1043(4) 0.30634(12) 0.134(8) Uani 1 1 d D U . . .
H11C H 0.1720 0.1328 0.3338 0.161 Uiso 1 1 calc R . . . .
C12C C 0.14733(9) 0.0286(4) 0.30598(4) 0.126(8) Uani 1 1 d D U . . .
C13C C 0.19538(11) -0.0047(4) 0.34907(7) 0.120(8) Uani 1 1 d DG U . . .
H13C H 0.2247 0.0214 0.3776 0.144 Uiso 1 1 calc R . . . .
C14C C 0.19952(13) -0.0772(4) 0.34954(11) 0.118(8) Uani 1 1 d DG U . . .
H14C H 0.2317 -0.0995 0.3784 0.141 Uiso 1 1 calc R . . . .
C15C C 0.15563(15) -0.1164(4) 0.30690(12) 0.097(7) Uani 1 1 d DG U . . .
C16C C 0.10759(14) -0.0830(4) 0.26381(11) 0.108(7) Uani 1 1 d DG U . . .
H16C H 0.0782 -0.1092 0.2353 0.130 Uiso 1 1 calc R . . . .
C17C C 0.10344(11) -0.0106(4) 0.26335(7) 0.116(8) Uani 1 1 d DG U . . .
H17C H 0.0713 0.0117 0.2345 0.139 Uiso 1 1 calc R . . . .
C18C C 0.16120(15) -0.1945(4) 0.30842(13) 0.100(7) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O19A 1.830(14) 1_455 ?
Zn1 O3B 2.035(11) . ?
Zn1 O20C 2.044(11) 1_565 ?
Zn1 O1W 1.917(13) . ?
Zn2 O3A 1.910(15) . ?
Zn2 O1B 2.111(11) . ?
Zn2 O1C 1.978(10) . ?
Zn2 O1W 1.916(13) . ?
Zn3 O20A 1.942(16) 1_455 ?
Zn3 O20B 1.914(13) 1_556 ?
Zn3 O3C 2.204(9) . ?
Zn3 O1W 2.072(16) . ?
Zn4 O1A 1.997(14) . ?
Zn4 O19B 1.889(15) 1_556 ?
Zn4 O19C 2.041(12) 1_565 ?
Zn4 O1W 1.864(16) . ?
O1A C2A 1.2101(12) . ?
O3A C2A 1.2098(12) . ?
O19A Zn1 1.830(14) 1_655 ?
O19A C18A 1.2099(12) . ?
O20A Zn3 1.942(16) 1_655 ?
O20A C18A 1.2098(12) . ?
O1B C2B 1.2102(12) . ?
O3B C2B 1.2100(12) . ?
O19B Zn4 1.889(15) 1_554 ?
O19B C18B 1.2089(12) . ?
O20B Zn3 1.914(12) 1_554 ?
O20B C18B 1.2091(12) . ?
O1C C2C 1.2102(12) . ?
O3C C2C 1.2101(12) . ?
O19C Zn4 2.041(12) 1_545 ?
O19C C18C 1.210(2) . ?
O20C Zn1 2.044(11) 1_545 ?
O20C C18C 1.210(2) . ?
N10A C7A 1.4810 . ?
N10A C11A 1.251(2) . ?
N10B C7B 1.486(7) . ?
N10B C11B 1.249(2) . ?
N10C C7C 1.454(2) . ?
N10C C11C 1.2499(12) . ?
C2A C4A 1.4999(12) . ?
C4A C9A 1.3900 . ?
C4A C5A 1.3900 . ?
C9A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C11A C12A 1.476(8) . ?
C15A C14A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A C18A 1.4997(12) . ?
C14A C13A 1.3900 . ?
C13A C12A 1.3900 . ?
C12A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C2B C4B 1.500(2) . ?
C4B C5B 1.3900 . ?
C4B C9B 1.3900 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C8B C9B 1.3900 . ?
C11B C12B 1.509(9) . ?
C15B C14B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B C18B 1.439(7) . ?
C14B C13B 1.3900 . ?
C13B C12B 1.3900 . ?
C12B C17B 1.3900 . ?
C17B C16B 1.3900 . ?
C2C C4C 1.5001(12) . ?
C4C C9C 1.3900 . ?
C4C C5C 1.3900 . ?
C9C C8C 1.3900 . ?
C8C C7C 1.3900 . ?
C7C C6C 1.3900 . ?
C6C C5C 1.3900 . ?
C11C C12C 1.4507(12) . ?
C12C C13C 1.3900 . ?
C12C C17C 1.3900 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C15C C16C 1.3900 . ?
C15C C18C 1.500(2) . ?
C16C C17C 1.3900 . ?

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
O19A Zn1 O3B 94.0(4) 1_455 . ?
O19A Zn1 O20C 118.1(4) 1_455 1_565 ?
O19A Zn1 O1W 119.8(5) 1_455 . ?
O3B Zn1 O20C 93.8(2) . 1_565 ?
O1W Zn1 O3B 113.8(5) . . ?
O1W Zn1 O20C 112.3(4) . 1_565 ?
O3A Zn2 O1B 98.7(4) . . ?
O3A Zn2 O1C 111.3(5) . . ?
O3A Zn2 O1W 112.8(6) . . ?
O1C Zn2 O1B 109.2(3) . . ?
O1W Zn2 O1B 107.4(5) . . ?
O1W Zn2 O1C 115.9(5) . . ?
O20A Zn3 O3C 83.8(4) 1_455 . ?
O20A Zn3 O1W 100.5(6) 1_455 . ?
O20B Zn3 O20A 129.3(4) 1_556 1_455 ?
O20B Zn3 O3C 142.8(3) 1_556 . ?
O20B Zn3 O1W 93.9(6) 1_556 . ?
O1W Zn3 O3C 95.9(5) . . ?
O1A Zn4 O19C 99.1(3) . 1_565 ?
O19B Zn4 O1A 100.5(4) 1_556 . ?
O19B Zn4 O19C 114.4(3) 1_556 1_565 ?
O1W Zn4 O1A 108.5(5) . . ?
O1W Zn4 O19B 120.9(6) . 1_556 ?
O1W Zn4 O19C 110.4(5) . 1_565 ?
C2A O1A Zn4 125.2(10) . . ?
C2A O3A Zn2 122.1(11) . . ?
C18A O19A Zn1 119.1(9) . 1_655 ?
C18A O20A Zn3 135.1(12) . 1_655 ?
C2B O1B Zn2 133.8(6) . . ?
C2B O3B Zn1 130.5(5) . . ?
C18B O19B Zn4 115.9(6) . 1_554 ?
C18B O20B Zn3 147.1(6) . 1_554 ?
C2C O1C Zn2 139.5(8) . . ?
C2C O3C Zn3 152.0(7) . . ?
C18C O19C Zn4 129.1(6) . 1_545 ?
C18C O20C Zn1 125.1(6) . 1_545 ?
Zn1 O1W Zn3 106.8(6) . . ?
Zn2 O1W Zn1 108.4(9) . . ?
Zn2 O1W Zn3 108.7(5) . . ?
Zn4 O1W Zn1 110.5(5) . . ?
Zn4 O1W Zn2 112.5(6) . . ?
Zn4 O1W Zn3 109.8(9) . . ?
C11A N10A C7A 132.0(3) . . ?
C11B N10B C7B 110.4(4) . . ?
C11C N10C C7C 102.0(5) . . ?
O1A C2A C4A 110.5(10) . . ?
O3A C2A O1A 138.3(12) . . ?
O3A C2A C4A 111.2(10) . . ?
C9A C4A C2A 121.8(5) . . ?
C9A C4A C5A 120.0 . . ?
C5A C4A C2A 118.2(5) . . ?
C4A C9A C8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C8A C7A N10A 120.38(6) . . ?
C8A C7A C6A 120.0 . . ?
C6A C7A N10A 119.62(6) . . ?
C5A C6A C7A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
N10A C11A C12A 131.1(7) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A C18A 118.9(5) . . ?
C16A C15A C18A 121.1(5) . . ?
C15A C14A C13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C13A C12A C11A 119.0(6) . . ?
C17A C12A C11A 121.0(6) . . ?
C17A C12A C13A 120.0 . . ?
C12A C17A C16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
O19A C18A C15A 112.9(10) . . ?
O20A C18A O19A 133.4(11) . . ?
O20A C18A C15A 113.7(11) . . ?
O1B C2B C4B 117.6(6) . . ?
O3B C2B O1B 121.8(5) . . ?
O3B C2B C4B 120.5(6) . . ?
C5B C4B C2B 118.95(18) . . ?
C5B C4B C9B 120.0 . . ?
C9B C4B C2B 121.05(18) . . ?
C4B C5B C6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C6B C7B N10B 118.8(2) . . ?
C8B C7B N10B 121.2(2) . . ?
C8B C7B C6B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C8B C9B C4B 120.0 . . ?
N10B C11B C12B 112.6(5) . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B C18B 120.92(18) . . ?
C16B C15B C18B 119.08(18) . . ?
C15B C14B C13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C13B C12B C11B 120.7(2) . . ?
C13B C12B C17B 120.0 . . ?
C17B C12B C11B 119.3(2) . . ?
C12B C17B C16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
O19B C18B O20B 126.2(6) . . ?
O19B C18B C15B 118.3(6) . . ?
O20B C18B C15B 115.6(6) . . ?
O1C C2C O3C 102.6(8) . . ?
O1C C2C C4C 126.9(7) . . ?
O3C C2C C4C 130.4(7) . . ?
C9C C4C C2C 120.8(5) . . ?
C9C C4C C5C 120.0 . . ?
C5C C4C C2C 119.2(5) . . ?
C4C C9C C8C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C8C C7C N10C 121.42(18) . . ?
C6C C7C N10C 118.58(18) . . ?
C6C C7C C8C 120.0 . . ?
C7C C6C C5C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
N10C C11C C12C 111.5(5) . . ?
C13C C12C C11C 119.07(16) . . ?
C13C C12C C17C 120.0 . . ?
C17C C12C C11C 120.93(16) . . ?
C14C C13C C12C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C14C C15C C18C 118.9(2) . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C C18C 121.1(2) . . ?
C17C C16C C15C 120.0 . . ?
C16C C17C C12C 120.0 . . ?
O19C C18C C15C 119.7(6) . . ?
O20C C18C O19C 130.1(6) . . ?
O20C C18C C15C 110.2(6) . . ?

_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 -0.697 -0.765 -0.932 3533.5 781.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70(16)
2 0.30(16)

