# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2081004'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;


Olex2 1.5-dev
(compiled 2021.10.14 svn.r9718050b for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 N4 O12 Zn2, 2[C3H7NO]'
_chemical_formula_sum            'C32 H42 N6 O14 Zn2'
_chemical_formula_weight         865.45
_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 0.0033 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.123(2)
_cell_length_b                   16.278(4)
_cell_length_c                   13.191(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.198(3)
_cell_angle_gamma                90
_cell_volume                     2076.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4747
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10830
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.721
_reflns_Friedel_fraction_max     0.715
_reflns_number_gt                5797
_reflns_number_total             6646
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.007
_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)+(0.1797P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2202
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.59(3)
 0.41(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C1C
 1.46 with sigma of 0.02
 C1A-O13
 1.22 with sigma of 0.02
 C1A-N2
 1.36 with sigma of 0.02
 N2-C1B
 1.45 with sigma of 0.02
 C1A-C1B
 2.46 with sigma of 0.04
 C1A-C1C
 2.45 with sigma of 0.04
 N4-C18 \\sim N4-C19 \\sim N4-C31
 with sigma of 0.001
 C18-C19 \\sim C19-C31
 with sigma of 0.001
 C19-C31 \\sim C31-C18
 with sigma of 0.001
 C25A-C23A \\sim C23A-C24A
 with sigma of 0.001
 C25-C24 \\sim C25A-C24A
 with sigma of 0.04
 N6-C23 \\sim N6A-C23A
 with sigma of 0.04
 N6-C24 \\sim N6A-C24A
 with sigma of 0.02
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C25-N6 \\sim C25A-N6A
 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A
 with sigma of 0.001
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 N6A-C23A \\sim N6A-C25A \\sim N6A-C24A
 with sigma of 0.001
 C24A-C25A \\sim C25A-C23A
 with sigma of 0.001
 O10-C23 \\sim O10-C23A
 with sigma of 0.02
 O10-N6 \\sim O10-N6A
 with sigma of 0.04
 N2-C1B \\sim N2-C1C
 with sigma of 0.02
 Zn1-O13 \\sim Zn1-O13A
 with sigma of 0.02
 N2-C1B \\sim N2A-C1E
 with sigma of 0.02
 C1A-N2 \\sim C20-N2A
 with sigma of 0.02
 N2-C1C \\sim N2A-C1D
 with sigma of 0.02
 O13-N2 \\sim O13A-N2A
 with sigma of 0.04
 C1B-C1C \\sim C1E-C1D
 with sigma of 0.04
 C1A-O13 \\sim C20-O13A
 with sigma of 0.02
 Zn1-C1A \\sim Zn1-C20
 with sigma of 0.04
 C1A-C1B \\sim C20-C1E
 with sigma of 0.04
 C1A-C1C \\sim C20-C1D
 with sigma of 0.04
 C1D-C1E \\sim C1E-C20
 with sigma of 0.001
 C1B-C1C \\sim C1C-C1A
 with sigma of 0.001
 O10-C23A \\sim O10-C23
 with sigma of 0.001
4. Restrained planarity
 O12, C18, N4, C31, C19
 with sigma of 0.0001
 O10, C23A, N6A, C24A, C25A
 with sigma of 0.0001
 C25, C24, N6, C23, O10
 with sigma of 0.0001
 C1A, O13, N2, C1B, C1C
 with sigma of 0.1
 C1A, N2, C1B, C1C, O13
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
C1A \\sim O13 \\sim N2 \\sim C1B \\sim C1C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O10 \\sim O12 \\sim N4 \\sim C18 \\sim C19 \\sim C31 \\sim C25 \\sim N6 \\sim
C23 \\sim C24 \\sim C25A \\sim N6A \\sim C23A \\sim C24A \\sim C1A \\sim O13
\\sim N2 \\sim C1B \\sim O13A \\sim C20 \\sim N2A \\sim C1D \\sim C1E \\sim
C1C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
6. Rigid body (RIGU) restrains
 O12, N4, C18, C19, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C24, N6, C23, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C24A, N6A, C25A, C23A, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1A, O13, N2, C1B, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(N6A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(N6)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(O13A)=Sof(C20)=Sof(H20)=Sof(N2A)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=1-FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(O13)=Sof(N2)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(2)
8.a Riding coordinates:
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC), C1E(H1EA,H1EB,H1EC)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15), N1(H1), C18(H18),
 C23(H23), C23A(H23A), C1A(H1A), C20(H20)
8.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C24A(H24D,H24E,
 H24F), C1D(H1DA,H1DB,H1DC)
;
_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 0.71708(13) 0.57338(18) 0.50170(10) 0.0488(4) Uani 1 1 d D . . . .
Zn2 Zn 1.01528(11) 0.48767(17) 0.69145(8) 0.0397(3) Uani 1 1 d . . . . .
C1 C 0.9014(11) 0.4322(8) 0.4732(10) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.9032(11) 0.3686(8) 0.3964(9) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.8188(12) 0.3814(9) 0.2831(10) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.758201 0.427009 0.262980 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8317(14) 0.3270(11) 0.2123(11) 0.065(4) Uani 1 1 d . . . . .
C5 C 0.8892(14) 0.2615(9) 0.2274(9) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.884579 0.224583 0.170623 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9655(12) 0.2413(8) 0.3355(9) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.9711(10) 0.2955(7) 0.4128(8) 0.040(2) Uani 1 1 d . . . . .
H7 H 1.025330 0.282205 0.482846 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0340(12) 0.1557(8) 0.3561(10) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.6339(16) 0.3890(10) 0.0616(11) 0.075(4) Uani 1 1 d . . . . .
C10 C 0.6070(11) 0.4140(8) -0.0532(9) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.4754(12) 0.4323(8) -0.0970(9) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.411251 0.426175 -0.057542 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4312(9) 0.4604(7) -0.2002(8) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.5243(8) 0.4744(7) -0.2584(7) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.494077 0.494751 -0.328964 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6545(11) 0.4583(9) -0.2117(8) 0.050(3) Uani 1 1 d . . . . .
C15 C 0.7004(10) 0.4271(8) -0.1044(8) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.795497 0.416181 -0.070969 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2794(10) 0.4794(9) -0.2582(10) 0.052(3) Uani 1 1 d . . . . .
C17 C 0.7652(10) 0.4684(8) -0.2728(9) 0.051(3) Uani 1 1 d . . . . .
N1 N 0.7596(16) 0.3448(10) 0.0928(10) 0.087(4) Uani 1 1 d . . . . .
H1 H 0.797204 0.327255 0.044559 0.104 Uiso 1 1 calc R U . . .
O1 O 0.8439(16) 0.4972(8) 0.4514(10) 0.103(5) Uani 1 1 d . . . . .
O2 O 0.9756(8) 0.4170(6) 0.5707(7) 0.059(2) Uani 1 1 d . . . . .
O3 O 1.1391(10) 0.1528(6) 0.4446(8) 0.073(3) Uani 1 1 d . . . . .
O4 O 0.9940(8) 0.1035(6) 0.2935(6) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.1898(6) 0.4532(6) -0.2085(6) 0.0491(19) Uani 1 1 d . . . . .
O6 O 0.2421(7) 0.5109(6) -0.3402(6) 0.053(2) Uani 1 1 d . . . . .
O7 O 0.7250(8) 0.5025(6) -0.3650(6) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.8829(7) 0.4518(6) -0.2300(6) 0.054(2) Uani 1 1 d . . . . .
O9 O 0.5754(12) 0.4218(10) 0.1240(9) 0.098(4) Uani 1 1 d . . . . .
O10 O 0.5747(2) 0.63582(11) 0.5398(4) 0.095(3) Uani 1 1 d D U . . .
O12 O 0.6718(2) 0.6438(6) 0.3622(3) 0.100(3) Uani 1 1 d . U . . .
N4 N 0.55081(11) 0.6473(3) 0.18056(16) 0.116(4) Uani 1 1 d D U . . .
C18 C 0.62050(13) 0.6021(4) 0.2704(2) 0.106(4) Uani 1 1 d D U . . .
H18 H 0.631388 0.544286 0.267160 0.128 Uiso 1 1 calc R U . . .
C19 C 0.4955(2) 0.6076(4) 0.0834(3) 0.122(7) Uani 1 1 d D U . . .
H19A H 0.558527 0.613857 0.040052 0.183 Uiso 1 1 calc R U . . .
H19B H 0.405666 0.631896 0.046188 0.183 Uiso 1 1 calc R U . . .
H19C H 0.483414 0.549055 0.095753 0.183 Uiso 1 1 calc R U . . .
C31 C 0.5364(3) 0.7322(4) 0.1878(4) 0.112(6) Uani 1 1 d D U . . .
H31A H 0.576589 0.749626 0.261691 0.168 Uiso 1 1 calc R U . . .
H31B H 0.438114 0.746759 0.163925 0.168 Uiso 1 1 calc R U . . .
H31C H 0.584533 0.759912 0.142977 0.168 Uiso 1 1 calc R U . . .
C25 C 0.3517(6) 0.70139(15) 0.6213(8) 0.088(6) Uani 0.544(12) 1 d D U P A 1
H25A H 0.351090 0.722340 0.551556 0.132 Uiso 0.544(12) 1 d R U P A 1
H25B H 0.293110 0.652400 0.612296 0.132 Uiso 0.544(12) 1 d R U P A 1
H25C H 0.316220 0.743690 0.659276 0.132 Uiso 0.544(12) 1 d R U P A 1
N6 N 0.49373(16) 0.68020(2) 0.6834(2) 0.098(5) Uani 0.544(12) 1 d D U P A 1
C23 C 0.5852(6) 0.65131(13) 0.6389(6) 0.094(5) Uani 0.544(12) 1 d D U P A 1
H23 H 0.673469 0.639887 0.687216 0.113 Uiso 0.544(12) 1 calc R U P A 1
C24 C 0.5132(4) 0.69531(8) 0.7918(4) 0.099(7) Uani 0.544(12) 1 d D U P A 1
H24A H 0.474179 0.749035 0.800383 0.148 Uiso 0.544(12) 1 calc R U P A 1
H24B H 0.612361 0.694957 0.829772 0.148 Uiso 0.544(12) 1 calc R U P A 1
H24C H 0.466776 0.652473 0.820823 0.148 Uiso 0.544(12) 1 calc R U P A 1
C25A C 0.4318(4) 0.7359(2) 0.6328(5) 0.099(7) Uani 0.456(12) 1 d D U P A 2
H25D H 0.371662 0.697688 0.655884 0.148 Uiso 0.456(12) 1 d R U P A 2
H25E H 0.528752 0.721007 0.666474 0.148 Uiso 0.456(12) 1 d R U P A 2
H25F H 0.415472 0.791947 0.653474 0.148 Uiso 0.456(12) 1 d R U P A 2
N6A N 0.40374(15) 0.73361(9) 0.5218(4) 0.093(5) Uani 0.456(12) 1 d D U P A 2
C23A C 0.47973(19) 0.68090(11) 0.4755(4) 0.099(5) Uani 0.456(12) 1 d D U P A 2
H23A H 0.462642 0.678268 0.400764 0.118 Uiso 0.456(12) 1 calc R U P A 2
C24A C 0.2996(3) 0.7840(2) 0.4572(5) 0.093(8) Uani 0.456(12) 1 d D U P A 2
H24D H 0.218373 0.750535 0.422510 0.139 Uiso 0.456(12) 1 calc R U P A 2
H24E H 0.333975 0.810367 0.403074 0.139 Uiso 0.456(12) 1 calc R U P A 2
H24F H 0.274076 0.826259 0.500867 0.139 Uiso 0.456(12) 1 calc R U P A 2
C1A C 0.469(3) 0.449(2) 0.4054(9) 0.110(5) Uani 0.350(18) 1 d D U P B 1
H1A H 0.416167 0.496283 0.408401 0.132 Uiso 0.350(18) 1 calc R U P B 1
O13 O 0.576(5) 0.481(3) 0.4014(15) 0.108(6) Uani 0.350(18) 1 d D U P B 1
N2 N 0.378(3) 0.391(2) 0.4084(6) 0.108(5) Uani 0.350(18) 1 d D U P B 1
C1B C 0.239(3) 0.406(3) 0.4145(17) 0.105(7) Uani 0.350(18) 1 d D U P B 1
H1BA H 0.204989 0.357531 0.443967 0.157 Uiso 0.350(18) 1 d R U P B 1
H1BB H 0.179069 0.415941 0.342337 0.157 Uiso 0.350(18) 1 d R U P B 1
H1BC H 0.237899 0.453681 0.459067 0.157 Uiso 0.350(18) 1 d R U P B 1
C1C C 0.411(3) 0.304(2) 0.406(2) 0.113(8) Uani 0.350(18) 1 d D U P B 1
H1CA H 0.362908 0.278950 0.337035 0.169 Uiso 0.350(18) 1 d R U P B 1
H1CB H 0.511218 0.298310 0.418955 0.169 Uiso 0.350(18) 1 d R U P B 1
H1CC H 0.383498 0.275770 0.461985 0.169 Uiso 0.350(18) 1 d R U P B 1
O13A O 0.559(3) 0.4803(17) 0.429(2) 0.103(5) Uani 0.650(18) 1 d D U P B 2
C20 C 0.495(3) 0.4198(18) 0.448(3) 0.111(5) Uani 0.650(18) 1 d D U P B 2
H20 H 0.551211 0.372026 0.460734 0.133 Uiso 0.650(18) 1 calc R U P B 2
N2A N 0.367(2) 0.4026(15) 0.456(3) 0.108(5) Uani 0.650(18) 1 d D U P B 2
C1D C 0.249(3) 0.4597(16) 0.432(3) 0.110(8) Uani 0.650(18) 1 d D U P B 2
H1DA H 0.281807 0.515782 0.426735 0.164 Uiso 0.650(18) 1 calc R U P B 2
H1DB H 0.204982 0.457171 0.488773 0.164 Uiso 0.650(18) 1 calc R U P B 2
H1DC H 0.181974 0.444244 0.364472 0.164 Uiso 0.650(18) 1 calc R U P B 2
C1E C 0.341(2) 0.3266(17) 0.504(3) 0.107(7) Uani 0.650(18) 1 d D U P B 2
H1EA H 0.404459 0.284025 0.494304 0.161 Uiso 0.650(18) 1 d R U P B 2
H1EB H 0.245369 0.308965 0.471214 0.161 Uiso 0.650(18) 1 d R U P B 2
H1EC H 0.355979 0.335275 0.580524 0.161 Uiso 0.650(18) 1 d 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
Zn1 O1 2.033(10) . y
Zn1 O3 1.920(9) 2_756 y
Zn1 O7 2.084(7) 1_556 y
Zn1 O10 1.947(4) . y
Zn1 O12 2.100(6) . y
Zn1 O13 2.21(2) . y
Zn1 O13A 2.204(18) . y
Zn2 O2 1.908(9) . y
Zn2 O4 1.901(9) 2_756 y
Zn2 O5 1.949(6) 1_656 y
Zn2 O6 2.481(8) 1_656 y
Zn2 O8 2.007(7) 1_556 y
C1 C2 1.451(18) . ?
C1 O1 1.200(17) . ?
C1 O2 1.308(15) . ?
C2 C3 1.501(16) . ?
C2 C7 1.360(17) . ?
C3 C4 1.32(2) . ?
C4 C5 1.20(2) . ?
C4 N1 1.556(18) . ?
C5 C6 1.444(16) . ?
C6 C7 1.337(16) . ?
C6 C8 1.543(17) . ?
C8 O3 1.328(16) . ?
C8 O4 1.171(15) . ?
C9 C10 1.513(16) . ?
C9 N1 1.41(2) . ?
C9 O9 1.26(2) . ?
C10 C11 1.320(16) . ?
C10 C15 1.331(17) . ?
C11 C12 1.378(16) . ?
C12 C13 1.399(14) . ?
C12 C16 1.532(14) . ?
C13 C14 1.305(13) . ?
C14 C15 1.445(14) . ?
C14 C17 1.570(15) . ?
C16 O5 1.337(14) . ?
C16 O6 1.154(14) . ?
C17 O7 1.289(14) . ?
C17 O8 1.189(13) . ?
O10 C23 1.304(4) . ?
O10 C23A 1.304(4) . ?
O12 C18 1.351(7) . ?
N4 C18 1.396(3) . ?
N4 C19 1.397(3) . ?
N4 C31 1.396(3) . ?
C25 N6 1.469(6) . ?
N6 C23 1.321(7) . ?
N6 C24 1.406(6) . ?
C25A N6A 1.407(3) . ?
N6A C23A 1.407(3) . ?
N6A C24A 1.407(3) . ?
C1A O13 1.22(2) . ?
C1A N2 1.34(2) . ?
N2 C1B 1.452(18) . ?
N2 C1C 1.455(18) . ?
O13A C20 1.25(2) . ?
C20 N2A 1.35(3) . ?
N2A C1D 1.47(2) . ?
N2A C1E 1.45(2) . ?

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 O7 93.8(4) . 1_556 y
O1 Zn1 O12 92.4(4) . . y
O1 Zn1 O13 75.5(16) . . y
O1 Zn1 O13A 83.5(9) . . y
O3 Zn1 O1 92.8(6) 2_756 . y
O3 Zn1 O7 103.0(4) 2_756 1_556 y
O3 Zn1 O10 95.2(4) 2_756 . y
O3 Zn1 O12 84.3(3) 2_756 . y
O3 Zn1 O13 163.6(10) 2_756 . y
O3 Zn1 O13A 175.3(8) 2_756 . y
O7 Zn1 O12 170.1(2) 1_556 . y
O7 Zn1 O13 89.3(8) 1_556 . y
O7 Zn1 O13A 80.0(8) 1_556 . y
O10 Zn1 O1 171.9(5) . . y
O10 Zn1 O7 85.3(3) . 1_556 y
O10 Zn1 O12 87.4(2) . . y
O10 Zn1 O13 96.5(16) . . y
O10 Zn1 O13A 88.5(8) . . y
O12 Zn1 O13 84.9(9) . . y
O12 Zn1 O13A 93.1(8) . . y
O2 Zn2 O5 108.5(4) . 1_656 y
O2 Zn2 O6 85.9(3) . 1_656 y
O2 Zn2 O8 104.3(4) . 1_556 y
O4 Zn2 O2 132.8(4) 2_756 . y
O4 Zn2 O5 106.1(3) 2_756 1_656 y
O4 Zn2 O6 86.8(3) 2_756 1_656 y
O4 Zn2 O8 100.0(4) 2_756 1_556 y
O5 Zn2 O6 57.3(3) 1_656 1_656 y
O5 Zn2 O8 100.1(3) 1_656 1_556 y
O8 Zn2 O6 157.4(3) 1_556 1_656 y
O1 C1 C2 124.5(12) . . ?
O1 C1 O2 119.9(13) . . ?
O2 C1 C2 115.4(11) . . ?
C1 C2 C3 118.4(11) . . ?
C7 C2 C1 128.6(10) . . ?
C7 C2 C3 113.0(11) . . ?
C4 C3 C2 117.7(13) . . ?
C3 C4 N1 118.5(14) . . ?
C5 C4 C3 128.4(14) . . ?
C5 C4 N1 113.1(14) . . ?
C4 C5 C6 117.2(14) . . ?
C5 C6 C8 117.4(12) . . ?
C7 C6 C5 119.5(11) . . ?
C7 C6 C8 123.1(10) . . ?
C6 C7 C2 123.5(10) . . ?
O3 C8 C6 112.9(11) . . ?
O4 C8 C6 119.2(11) . . ?
O4 C8 O3 127.9(12) . . ?
N1 C9 C10 108.0(13) . . ?
O9 C9 C10 123.9(13) . . ?
O9 C9 N1 125.4(13) . . ?
C11 C10 C9 111.0(11) . . ?
C11 C10 C15 121.1(10) . . ?
C15 C10 C9 127.3(10) . . ?
C10 C11 C12 119.9(10) . . ?
C11 C12 C13 121.4(9) . . ?
C11 C12 C16 123.0(9) . . ?
C13 C12 C16 115.6(8) . . ?
C14 C13 C12 117.3(9) . . ?
C13 C14 C15 121.3(10) . . ?
C13 C14 C17 120.7(9) . . ?
C15 C14 C17 117.9(9) . . ?
C10 C15 C14 118.9(9) . . ?
C12 C16 Zn2 163.0(8) . 1_454 ?
O5 C16 Zn2 48.4(4) . 1_454 ?
O5 C16 C12 114.6(10) . . ?
O6 C16 Zn2 72.9(6) . 1_454 ?
O6 C16 C12 124.0(10) . . ?
O6 C16 O5 121.3(9) . . ?
O7 C17 C14 117.1(8) . . ?
O8 C17 C14 120.0(10) . . ?
O8 C17 O7 122.5(9) . . ?
C9 N1 C4 120.1(13) . . ?
C1 O1 Zn1 140.2(10) . . ?
C1 O2 Zn2 128.7(9) . . ?
C8 O3 Zn1 132.2(9) . 2_746 ?
C8 O4 Zn2 131.6(8) . 2_746 ?
C16 O5 Zn2 100.7(6) . 1_454 ?
C16 O6 Zn2 80.7(6) . 1_454 ?
C17 O7 Zn1 163.2(8) . 1_554 ?
C17 O8 Zn2 114.7(7) . 1_554 ?
C23 O10 Zn1 120.8(3) . . ?
C23A O10 Zn1 125.8(4) . . ?
C18 O12 Zn1 115.9(6) . . ?
C18 N4 C19 120.00(9) . . ?
C31 N4 C18 120.01(8) . . ?
C31 N4 C19 120.00(8) . . ?
O12 C18 N4 117.4(4) . . ?
C23 N6 C25 122.3(5) . . ?
C23 N6 C24 127.5(4) . . ?
C24 N6 C25 110.2(4) . . ?
O10 C23 N6 130.9(5) . . ?
C25A N6A C24A 120.00(8) . . ?
C23A N6A C25A 120.00(8) . . ?
C23A N6A C24A 120.00(9) . . ?
O10 C23A N6A 116.9(3) . . ?
O13 C1A N2 161(4) . . ?
C1A O13 Zn1 134(3) . . ?
C1A N2 C1B 125(3) . . ?
C1A N2 C1C 121.3(16) . . ?
C1B N2 C1C 113.7(16) . . ?
C20 O13A Zn1 144(2) . . ?
O13A C20 N2A 138(3) . . ?
C20 N2A C1D 126(2) . . ?
C20 N2A C1E 120.7(17) . . ?
C1E N2A C1D 113.0(16) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 137 electrons were 
found in a volume of 730Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[C3H7NO] per Formula Unit 
which account for 160 electrons per unit cell.
;
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 0.000 -0.920 0.000 730.2 136.6 '4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(3)
2 0.41(3)
####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2081003'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H33 N3 O33 Zn6'
_chemical_formula_weight         1608.02

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   23.256(4)
_cell_length_b                   23.256(4)
_cell_length_c                   19.964(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9351(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.857
_exptl_crystal_F_000             2412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.184
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57025
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.011
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14372
_reflns_number_gt                8594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1376P)²+15.9616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14372
_refine_ls_number_parameters     398
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.2871
_refine_ls_wR_factor_gt          0.2515
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3366(7) 0.0706(6) 0.4191(6) 0.085(3) Uani 1 1 d . U . . .
C2 C 0.3441(4) 0.0234(4) 0.4665(4) 0.093(3) Uani 1 1 d G U . . .
C3 C 0.2897(3) -0.0242(4) 0.5022(4) 0.094(3) Uani 1 1 d G U . . .
H3 H 0.247695 -0.026932 0.497614 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2967(4) -0.0677(3) 0.5447(3) 0.104(3) Uani 1 1 d G U . . .
C5 C 0.3581(4) -0.0636(4) 0.5514(3) 0.127(4) Uani 1 1 d G U . . .
H5 H 0.362859 -0.093328 0.580436 0.152 Uiso 1 1 calc R U . . .
C6 C 0.4125(4) -0.0161(4) 0.5157(4) 0.123(4) Uani 1 1 d DG U . . .
C7 C 0.4055(4) 0.0274(4) 0.4733(4) 0.117(4) Uani 1 1 d G U . . .
H7 H 0.442652 0.059869 0.448847 0.140 Uiso 1 1 calc R U . . .
C8 C -0.0549(6) 0.2548(7) 0.2480(6) 0.089(3) Uani 1 1 d . U . . .
C9 C 0.2412(8) -0.1189(6) 0.5839(5) 0.101(3) Uani 1 1 d . U . . .
N1 N 0.5387(11) 0.0307(13) 0.5051(12) 0.140(8) Uani 0.5 1 d D U P A -1
H1 H 0.547824 0.071352 0.504445 0.168 Uiso 0.5 1 d R U P A -1
C25 C 0.4749(7) -0.0178(9) 0.5284(7) 0.140(6) Uani 0.5 1 d D U P A -1
O16 O 0.4755(11) -0.0627(12) 0.5611(11) 0.173(8) Uani 0.5 1 d D U P A -1
C10 C -0.0008(3) 0.3009(4) 0.2021(4) 0.091(3) Uani 1 1 d G U . . .
C11 C 0.0596(4) 0.3025(4) 0.1991(4) 0.110(3) Uani 1 1 d G U . . .
H11 H 0.066011 0.271277 0.224004 0.132 Uiso 1 1 calc R U . . .
C12 C 0.1108(3) 0.3497(5) 0.1598(5) 0.117(3) Uani 1 1 d G U . . .
C13 C 0.1015(3) 0.3954(4) 0.1234(4) 0.103(3) Uani 1 1 d G U . . .
H13 H 0.136475 0.427658 0.096547 0.124 Uiso 1 1 calc R U . . .
C14 C 0.0410(4) 0.3938(4) 0.1264(4) 0.089(3) Uani 1 1 d G U . . .
C15 C -0.0101(3) 0.3466(4) 0.1658(5) 0.081(3) Uani 1 1 d G U . . .
H15 H -0.051468 0.345551 0.167785 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0288(6) 0.4381(6) 0.0846(6) 0.083(3) Uani 1 1 d . U . . .
C17 C 0.3300(6) 0.2257(6) 0.2453(6) 0.071(2) Uani 1 1 d . U . . .
C18 C 0.3216(4) 0.2732(4) 0.2023(4) 0.084(2) Uani 1 1 d G U . . .
C19 C 0.2602(3) 0.2698(4) 0.2009(4) 0.103(3) Uani 1 1 d G U . . .
H19 H 0.224292 0.236813 0.226300 0.123 Uiso 1 1 calc R U . . .
C20 C 0.2514(3) 0.3146(5) 0.1624(5) 0.115(3) Uani 1 1 d DG U . . .
C21 C 0.3040(4) 0.3628(4) 0.1252(4) 0.107(3) Uani 1 1 d G U . . .
H21 H 0.298013 0.393401 0.098896 0.128 Uiso 1 1 calc R U . . .
C22 C 0.3654(3) 0.3662(4) 0.1266(4) 0.086(2) Uani 1 1 d G U . . .
C23 C 0.3742(3) 0.3214(4) 0.1651(4) 0.074(2) Uani 1 1 d G U . . .
H23 H 0.416193 0.323762 0.166081 0.089 Uiso 1 1 calc R U . . .
C27 C 0.1976(5) 0.3186(5) 0.1753(5) 0.152(4) Uani 1 1 d D U . . .
N2 N 0.1707(6) 0.3506(6) 0.1492(6) 0.154(4) Uani 1 1 d D U . . .
H2D H 0.195529 0.379069 0.118116 0.185 Uiso 1 1 calc R U . . .
O17 O 0.1607(6) 0.2865(9) 0.2219(7) 0.273(7) Uani 1 1 d D U . . .
C24 C 0.4197(7) 0.4156(7) 0.0840(7) 0.089(3) Uani 1 1 d . U . . .
O1 O 0.2821(5) 0.0616(4) 0.4129(4) 0.090(2) Uani 1 1 d . U . . .
O2 O 0.3919(4) 0.1172(4) 0.3921(4) 0.088(2) Uani 1 1 d . U . . .
O3 O 0.1905(5) -0.1074(5) 0.5871(5) 0.108(3) Uani 1 1 d . U . . .
O4 O 0.2446(4) -0.1632(4) 0.6114(4) 0.104(3) Uani 1 1 d . U . . .
O5 O -0.0489(4) 0.2100(5) 0.2749(5) 0.105(3) Uani 1 1 d . U . . .
O6 O -0.1045(4) 0.2630(5) 0.2573(4) 0.093(3) Uani 1 1 d . U . . .
O7 O -0.0278(5) 0.4277(5) 0.0803(4) 0.089(2) Uani 1 1 d . U . . .
O8 O 0.0812(4) 0.4854(4) 0.0563(4) 0.086(2) Uani 1 1 d . U . . .
O9 O 0.2778(4) 0.1810(4) 0.2752(4) 0.082(2) Uani 1 1 d . U . . .
O10 O 0.3879(4) 0.2330(4) 0.2528(4) 0.0691(17) Uani 1 1 d . U . . .
O11 O 0.4091(4) 0.4553(5) 0.0583(4) 0.096(3) Uani 1 1 d . U . . .
O12 O 0.4722(4) 0.4104(4) 0.0800(4) 0.079(2) Uani 1 1 d . U . . .
Zn1 Zn 0.40637(5) 0.18199(5) 0.31936(5) 0.0450(3) Uani 1 1 d . U . . .
Zn2 Zn 0.26031(6) 0.11302(6) 0.34645(6) 0.0632(4) Uani 1 1 d . U . . .
Zn3 Zn 0.54256(6) 0.46999(6) 0.01426(6) 0.0589(4) Uani 1 1 d . U . . .
O1A O 0.5017(4) 0.2099(4) 0.3068(4) 0.104(3) Uani 1 1 d . U . . .
H1A1 H 0.527156 0.241778 0.273600 0.125 Uiso 1 1 calc R U . . .
H1A2 H 0.521731 0.191261 0.334115 0.125 Uiso 1 1 calc R U . . .
O1B O 0.6189(5) 0.4571(5) 0.0355(5) 0.112(3) Uani 1 1 d . U . . .
H1B1 H 0.650605 0.484334 0.068134 0.134 Uiso 1 1 calc R U . . .
H1B2 H 0.623551 0.423605 0.013135 0.134 Uiso 1 1 calc R U . . .
O1C O 0.1676(4) 0.0813(6) 0.3628(5) 0.166(5) Uani 1 1 d . U . . .
H1C1 H 0.145211 0.099410 0.338410 0.199 Uiso 1 1 calc R U . . .
H1C2 H 0.144206 0.047623 0.395183 0.199 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
C1 O1 1.184(15) . ?
C1 O2 1.312(15) . ?
C1 C2 1.523(13) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C9 1.470(13) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C25 1.493(10) . ?
C7 H7 0.9500 . ?
C8 O5 1.241(15) . ?
C8 O6 1.273(14) . ?
C8 C10 1.490(14) . ?
C9 O4 1.205(15) . ?
C9 O3 1.334(17) . ?
N1 C25 1.420(10) . ?
N1 H1 0.8600 . ?
C25 O16 1.238(10) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 N2 1.398(13) . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C16 1.459(14) . ?
C15 H15 0.9500 . ?
C16 O7 1.217(14) . ?
C16 O8 1.295(13) . ?
C17 O10 1.278(13) . ?
C17 O9 1.283(13) . ?
C17 C18 1.487(11) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C27 1.327(12) . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 C24 1.479(13) . ?
C23 H23 0.9500 . ?
C27 O17 1.232(9) . ?
C27 N2 1.297(9) . ?
N2 H2D 0.8800 . ?
C24 O11 1.184(13) . ?
C24 O12 1.288(14) . ?
O1 Zn2 2.013(8) . ?
O2 Zn1 1.997(8) . ?
O3 Zn2 2.049(8) 5_556 ?
O4 Zn1 1.996(7) 5_556 ?
O5 Zn2 2.052(9) 2 ?
O6 Zn1 1.994(8) 2 ?
O7 Zn3 2.004(9) 3_565 ?
O8 Zn3 2.014(8) 6 ?
O9 Zn2 2.012(7) . ?
O10 Zn1 1.966(6) . ?
O11 Zn3 2.104(8) 4_665 ?
O12 Zn3 2.013(7) . ?
Zn1 O1A 1.990(7) . ?
Zn1 Zn2 2.9923(13) . ?
Zn2 O1C 1.927(9) . ?
Zn3 O1B 1.988(8) . ?
Zn3 Zn3 2.9924(18) 4_665 ?
O1A H1A1 0.9500 . ?
O1A H1A2 0.9500 . ?
O1B H1B1 0.9500 . ?
O1B H1B2 0.9500 . ?
O1C H1C1 0.9500 . ?
O1C H1C2 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
O1 C1 O2 128.5(12) . . ?
O1 C1 C2 115.8(11) . . ?
O2 C1 C2 115.7(12) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.4(7) . . ?
C7 C2 C1 119.6(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C9 117.3(8) . . ?
C3 C4 C9 122.7(9) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C25 113.7(8) . . ?
C7 C6 C25 126.3(8) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O5 C8 O6 123.6(13) . . ?
O5 C8 C10 117.6(11) . . ?
O6 C8 C10 118.9(11) . . ?
O4 C9 O3 126.4(12) . . ?
O4 C9 C4 122.0(14) . . ?
O3 C9 C4 111.6(10) . . ?
C25 N1 H1 117.6 . . ?
O16 C25 N1 113.2(17) . . ?
O16 C25 C6 122.3(12) . . ?
N1 C25 C6 124.5(17) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C8 121.5(7) . . ?
C15 C10 C8 118.3(7) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 N2 123.4(7) . . ?
C13 C12 N2 116.4(7) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C16 119.2(7) . . ?
C13 C14 C16 120.6(6) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O7 C16 O8 127.0(12) . . ?
O7 C16 C14 118.4(11) . . ?
O8 C16 C14 114.6(10) . . ?
O10 C17 O9 124.1(10) . . ?
O10 C17 C18 119.3(9) . . ?
O9 C17 C18 116.6(9) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 118.8(6) . . ?
C23 C18 C17 121.2(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C27 C20 C21 121.9(7) . . ?
C27 C20 C19 116.3(7) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C24 120.8(7) . . ?
C21 C22 C24 119.1(7) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O17 C27 N2 105.1(9) . . ?
O17 C27 C20 120.1(10) . . ?
N2 C27 C20 134.8(11) . . ?
C27 N2 C12 133.8(9) . . ?
C27 N2 H2D 113.1 . . ?
C12 N2 H2D 113.1 . . ?
O11 C24 O12 128.5(12) . . ?
O11 C24 C22 115.1(11) . . ?
O12 C24 C22 116.4(10) . . ?
C1 O1 Zn2 122.0(9) . . ?
C1 O2 Zn1 130.4(8) . . ?
C9 O3 Zn2 127.2(8) . 5_556 ?
C9 O4 Zn1 126.0(10) . 5_556 ?
C8 O5 Zn2 123.5(9) . 2 ?
C8 O6 Zn1 134.9(9) . 2 ?
C16 O7 Zn3 132.5(9) . 3_565 ?
C16 O8 Zn3 120.3(8) . 6 ?
C17 O9 Zn2 134.6(8) . . ?
C17 O10 Zn1 122.1(7) . . ?
C24 O11 Zn3 135.1(9) . 4_665 ?
C24 O12 Zn3 117.3(7) . . ?
O10 Zn1 O1A 105.2(3) . . ?
O10 Zn1 O6 89.3(3) . 3 ?
O1A Zn1 O6 98.3(4) . 3 ?
O10 Zn1 O4 87.5(4) . 6_556 ?
O1A Zn1 O4 103.9(4) . 6_556 ?
O6 Zn1 O4 157.7(4) 3 6_556 ?
O10 Zn1 O2 160.3(3) . . ?
O1A Zn1 O2 94.4(4) . . ?
O6 Zn1 O2 86.6(4) 3 . ?
O4 Zn1 O2 89.0(4) 6_556 . ?
O10 Zn1 Zn2 85.0(2) . . ?
O1A Zn1 Zn2 168.1(3) . . ?
O6 Zn1 Zn2 75.4(3) 3 . ?
O4 Zn1 Zn2 82.3(3) 6_556 . ?
O2 Zn1 Zn2 75.3(3) . . ?
O1C Zn2 O9 99.7(5) . . ?
O1C Zn2 O1 103.1(5) . . ?
O9 Zn2 O1 157.0(4) . . ?
O1C Zn2 O3 97.5(5) . 6_556 ?
O9 Zn2 O3 86.4(4) . 6_556 ?
O1 Zn2 O3 88.4(4) . 6_556 ?
O1C Zn2 O5 103.4(5) . 3 ?
O9 Zn2 O5 90.1(3) . 3 ?
O1 Zn2 O5 86.8(4) . 3 ?
O3 Zn2 O5 159.1(4) 6_556 3 ?
O1C Zn2 Zn1 171.6(4) . . ?
O9 Zn2 Zn1 73.8(2) . . ?
O1 Zn2 Zn1 83.2(3) . . ?
O3 Zn2 Zn1 77.0(3) 6_556 . ?
O5 Zn2 Zn1 82.3(3) 3 . ?
O1B Zn3 O7 92.4(4) . 2_665 ?
O1B Zn3 O12 103.7(4) . . ?
O7 Zn3 O12 88.6(3) 2_665 . ?
O1B Zn3 O8 109.5(4) . 5 ?
O7 Zn3 O8 158.0(3) 2_665 5 ?
O12 Zn3 O8 86.1(4) . 5 ?
O1B Zn3 O11 97.1(3) . 4_665 ?
O7 Zn3 O11 85.9(4) 2_665 4_665 ?
O12 Zn3 O11 158.7(3) . 4_665 ?
O8 Zn3 O11 91.3(3) 5 4_665 ?
O1B Zn3 Zn3 163.7(3) . 4_665 ?
O7 Zn3 Zn3 75.2(3) 2_665 4_665 ?
O12 Zn3 Zn3 86.9(2) . 4_665 ?
O8 Zn3 Zn3 83.2(2) 5 4_665 ?
O11 Zn3 Zn3 71.8(2) 4_665 4_665 ?
Zn1 O1A H1A1 120.0 . . ?
Zn1 O1A H1A2 120.0 . . ?
H1A1 O1A H1A2 120.0 . . ?
Zn3 O1B H1B1 120.0 . . ?
Zn3 O1B H1B2 120.0 . . ?
H1B1 O1B H1B2 120.0 . . ?
Zn2 O1C H1C1 120.0 . . ?
Zn2 O1C H1C2 120.0 . . ?
H1C1 O1C H1C2 120.0 . . ?

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
O1 C1 C2 C3 -3.5(15) . . . . ?
O2 C1 C2 C3 174.4(8) . . . . ?
O1 C1 C2 C7 175.7(10) . . . . ?
O2 C1 C2 C7 -6.4(13) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 179.1(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C9 179.8(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C9 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C25 179.8(2) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C25 C6 C7 C2 -179.7(3) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -179.1(9) . . . . ?
C5 C4 C9 O4 -13.0(11) . . . . ?
C3 C4 C9 O4 167.1(10) . . . . ?
C5 C4 C9 O3 163.9(9) . . . . ?
C3 C4 C9 O3 -15.9(9) . . . . ?
C5 C6 C25 O16 8.5(12) . . . . ?
C7 C6 C25 O16 -171.7(12) . . . . ?
C5 C6 C25 N1 -171.4(12) . . . . ?
C7 C6 C25 N1 8.3(12) . . . . ?
O5 C8 C10 C11 -12.3(16) . . . . ?
O6 C8 C10 C11 168.2(10) . . . . ?
O5 C8 C10 C15 172.8(10) . . . . ?
O6 C8 C10 C15 -6.7(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C8 C10 C11 C12 -174.8(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N2 -173.8(13) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
N2 C12 C13 C14 174.2(12) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C16 -175.3(10) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C16 C14 C15 C10 175.4(9) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C8 C10 C15 C14 175.0(10) . . . . ?
C15 C14 C16 O7 -7.4(15) . . . . ?
C13 C14 C16 O7 167.9(10) . . . . ?
C15 C14 C16 O8 171.9(8) . . . . ?
C13 C14 C16 O8 -12.7(14) . . . . ?
O10 C17 C18 C19 -172.3(8) . . . . ?
O9 C17 C18 C19 4.7(13) . . . . ?
O10 C17 C18 C23 6.2(13) . . . . ?
O9 C17 C18 C23 -176.8(8) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 178.5(9) . . . . ?
C18 C19 C20 C27 -164.8(7) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C27 C20 C21 C22 163.9(8) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C24 176.8(10) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C24 C22 C23 C18 -176.8(10) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C17 C18 C23 C22 -178.5(9) . . . . ?
C21 C20 C27 O17 -160.3(10) . . . . ?
C19 C20 C27 O17 4.2(10) . . . . ?
C21 C20 C27 N2 19.6(11) . . . . ?
C19 C20 C27 N2 -175.9(9) . . . . ?
O17 C27 N2 C12 -6.8(15) . . . . ?
C20 C27 N2 C12 173.3(14) . . . . ?
C11 C12 N2 C27 -10(2) . . . . ?
C13 C12 N2 C27 176.5(12) . . . . ?
C23 C22 C24 O11 -173.1(10) . . . . ?
C21 C22 C24 O11 10.1(16) . . . . ?
C23 C22 C24 O12 6.3(16) . . . . ?
C21 C22 C24 O12 -170.5(9) . . . . ?
O2 C1 O1 Zn2 8(2) . . . . ?
C2 C1 O1 Zn2 -174.3(7) . . . . ?
O1 C1 O2 Zn1 -11(2) . . . . ?
C2 C1 O2 Zn1 171.0(7) . . . . ?
O4 C9 O3 Zn2 14(2) . . . 5_556 ?
C4 C9 O3 Zn2 -162.6(6) . . . 5_556 ?
O3 C9 O4 Zn1 -9.9(19) . . . 5_556 ?
C4 C9 O4 Zn1 166.6(5) . . . 5_556 ?
O6 C8 O5 Zn2 -7(2) . . . 2 ?
C10 C8 O5 Zn2 173.8(7) . . . 2 ?
O5 C8 O6 Zn1 9(2) . . . 2 ?
C10 C8 O6 Zn1 -171.1(8) . . . 2 ?
O8 C16 O7 Zn3 19(2) . . . 3_565 ?
C14 C16 O7 Zn3 -161.8(8) . . . 3_565 ?
O7 C16 O8 Zn3 -10.3(19) . . . 6 ?
C14 C16 O8 Zn3 170.4(7) . . . 6 ?
O10 C17 O9 Zn2 6.2(18) . . . . ?
C18 C17 O9 Zn2 -170.6(7) . . . . ?
O9 C17 O10 Zn1 -6.7(16) . . . . ?
C18 C17 O10 Zn1 170.1(7) . . . . ?
O12 C24 O11 Zn3 9(3) . . . 4_665 ?
C22 C24 O11 Zn3 -171.7(8) . . . 4_665 ?
O11 C24 O12 Zn3 -8(2) . . . . ?
C22 C24 O12 Zn3 173.1(8) . . . . ?

_refine_diff_density_max         2.159
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.152




# start Validation Reply Form
_vrf_PLAT420_a_sq                
;
PROBLEM: D-H Bond Without Acceptor O1A --H1A1 . Please Check
RESPONSE: This is due to the use of SQUEEZE software to remove 
highly disordered solvent molecules.
;
# end Validation Reply Form
