# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
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# 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 
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data_JNU-105
_database_code_depnum_ccdc_archive 'CCDC 2164136'
loop_
_audit_author_name
_audit_author_address
'Jia-Li Li'
;Jinan University
China
;
_audit_update_record             
;
2022-04-03 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H24 N16 O20 Zn8'
_chemical_formula_sum            'C48 H24 N16 O20 Zn8'
_chemical_formula_weight         1667.79
_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   32.3895(2)
_cell_length_b                   27.4040(2)
_cell_length_c                   28.0141(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24865.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    50361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.2730
_cell_measurement_theta_min      2.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73414
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        63.348
_diffrn_reflns_theta_max         63.348
_diffrn_reflns_theta_min         2.728
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                18810
_reflns_number_total             19263
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.622
_refine_diff_density_min         -3.170
_refine_diff_density_rms         0.264
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         19263
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.1133
_refine_ls_restrained_S_all      1.568
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3070
_refine_ls_wR_factor_ref         0.3107
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(5)
 0.45(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
C27 \\sim C26 \\sim C25 \\sim C24: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C37) = Uanis(N8) = Uanis(C38) = Uanis(O11) = Uanis(N7) = Uanis(C35) =
Uanis(C36) = Uanis(N5) = Uanis(C34) = Uanis(N6)
Uanis(C37) = Uanis(O12) = Uanis(N8) = Uanis(C38) = Uanis(O11) = Uanis(N7) =
Uanis(N6) = Uanis(C34) = Uanis(N5) = Uanis(C35) = Uanis(C36)
Uanis(N3) = Uanis(C32) = Uanis(O10) = Uanis(N4) = Uanis(C31) = Uanis(C30) =
Uanis(C33) = Uanis(O9) = Uanis(C29) = Uanis(N1) = Uanis(O20) = Uanis(C14)
Uanis(C17) = Uanis(C16) = Uanis(C19) = Uanis(C1) = Uanis(C9) = Uanis(C15) =
Uanis(C8)
Uanis(C43) = Uanis(O13) = Uanis(C40) = Uanis(N9) = Uanis(C39) = Uanis(N10) =
Uanis(C41) = Uanis(N12) = Uanis(C42) = Uanis(O14) = Uanis(N11) = Uanis(N13) =
Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(N16) = Uanis(N15)
Uanis(C17) = Uanis(N10) = Uanis(C39) = Uanis(N9) = Uanis(C40) = Uanis(C41) =
Uanis(N12) = Uanis(C42) = Uanis(N11) = Uanis(C43) = Uanis(O13) = Uanis(O14) =
Uanis(N13) = Uanis(C46) = Uanis(C47) = Uanis(N16) = Uanis(C48) = Uanis(N15) =
Uanis(C45) = Uanis(C44)
Uanis(C18) = Uanis(O19) = Uanis(O18) = Uanis(C10)
Uanis(O5) = Uanis(O17) = Uanis(O18) = Uanis(O19) = Uanis(O16) = Uanis(O8)
Uanis(N1) = Uanis(N14)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), N11(H11), N16(H16), C12(H12), C13(H13), C9(H9), C10(H10), C39(H39),
 C6(H6), C7(H7), C3(H3), C4(H4), C24(H24), C25(H25), C27(H27), C28(H28), N8(H8),
  C34(H34), C44(H44), C18(H18), C19(H19), C21(H21), C16(H16A), N3(H3A)
4.b Fitted hexagon refined as free rotating group:
 N12(C42,N11,C43,C40,C41), C11(C12,C13,C8,C9,C10), C6(C7,C2,C3,C4,C5), C23(C24,
 C25,C26,C27,C28), C36(C37,N8,C38,N7,C35), C17(C18,C19,C20,C21,C16), C33(C30,
 C31,N4,C32,N3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26778(5) -0.51220(6) -0.30955(5) 0.0212(4) Uani 1 1 d . . . . .
Zn2 Zn 0.27067(5) -0.52034(6) -0.19682(6) 0.0225(4) Uani 1 1 d . . . . .
Zn3 Zn 0.22430(5) -0.42735(7) -0.23186(5) 0.0222(4) Uani 1 1 d . . . . .
Zn7 Zn 0.22008(5) -0.26316(6) -0.37152(5) 0.0221(4) Uani 1 1 d . . . . .
Zn5 Zn 0.22167(5) -0.18570(6) -0.05883(5) 0.0202(4) Uani 1 1 d . . . . .
Zn4 Zn 0.22581(5) -0.43747(6) -0.11918(6) 0.0229(4) Uani 1 1 d . . . . .
Zn6 Zn 0.23809(5) -0.67351(6) -0.44597(5) 0.0235(4) Uani 1 1 d . . . . .
Zn8 Zn 0.26297(5) -0.27595(6) 0.01545(5) 0.0223(4) Uani 1 1 d . . . . .
O6 O 0.1666(3) -0.4434(3) -0.2180(3) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.3289(3) -0.5058(4) -0.2096(3) 0.039(2) Uani 1 1 d . . . . .
O19 O 0.2605(3) -0.2037(4) -0.0084(3) 0.0293(8) Uani 1 1 d . . . . .
O17 O 0.2597(3) -0.4463(4) -0.1772(3) 0.0293(8) Uani 1 1 d . . . . .
O18 O 0.2341(3) -0.5007(4) -0.2512(3) 0.0293(8) Uani 1 1 d . . . . .
O20 O 0.2606(3) -0.2468(3) -0.4247(3) 0.0267(7) Uani 1 1 d . . . . .
O5 O 0.1667(3) -0.4414(3) -0.1382(3) 0.0293(8) Uani 1 1 d . . . . .
O1 O -0.1761(3) -0.3290(3) -0.4510(3) 0.030(2) Uani 1 1 d . . . . .
O8 O 0.3265(3) -0.5126(3) -0.2916(3) 0.0293(8) Uani 1 1 d . . . . .
O2 O -0.1676(3) -0.3121(4) -0.5285(4) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.1758(3) -0.2841(3) -0.4802(3) 0.0245(18) Uani 1 1 d . . . . .
O3 O 0.1659(3) -0.2678(4) -0.4026(3) 0.034(2) Uani 1 1 d . . . . .
O12 O 0.2854(3) -0.5918(3) -0.2301(3) 0.0237(7) Uani 1 1 d . . . . .
N14 N 0.2461(4) -0.3054(4) -0.0474(3) 0.0267(7) Uani 1 1 d . . . . .
N15 N 0.2193(3) -0.2438(4) -0.1008(4) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.2308(4) -0.3294(5) -0.3432(4) 0.038(3) Uani 1 1 d . . . . .
C29 C 0.2271(4) -0.3426(5) -0.3005(5) 0.0267(7) Uani 1 1 d . . . . .
H29 H 0.219213 -0.321820 -0.275887 0.032 Uiso 1 1 calc R U . . .
N1 N 0.2361(4) -0.3911(4) -0.2942(4) 0.0267(7) Uani 1 1 d . . . . .
O16 O 0.2084(3) -0.3548(4) -0.1996(3) 0.0293(8) Uani 1 1 d . . . . .
O9 O 0.2540(3) -0.3456(3) -0.4517(3) 0.0267(7) Uani 1 1 d . . . . .
N9 N 0.2685(3) -0.6197(4) -0.0838(4) 0.0230(5) Uani 1 1 d . . . . .
N6 N 0.2496(4) -0.6436(4) -0.3833(3) 0.0237(7) Uani 1 1 d . . . . .
O14 O 0.2072(3) -0.4492(3) -0.0181(3) 0.0230(5) Uani 1 1 d . . . . .
O13 O 0.2507(3) -0.6017(3) 0.0236(3) 0.0230(5) Uani 1 1 d . . . . .
O11 O 0.3131(3) -0.7508(3) -0.2730(3) 0.0237(7) Uani 1 1 d . . . . .
O10 O 0.2893(3) -0.4982(3) -0.4068(3) 0.0267(7) Uani 1 1 d . . . . .
N12 N 0.2340(3) -0.4969(2) -0.0788(2) 0.0230(5) Uani 1 1 d G . . . .
C42 C 0.2219(2) -0.4896(2) -0.0317(2) 0.0230(5) Uani 1 1 d G . . . .
N11 N 0.2259(2) -0.5271(2) 0.00131(17) 0.0230(5) Uani 1 1 d G . . . .
H11 H 0.218473 -0.522654 0.030438 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2421(3) -0.5719(2) -0.0127(2) 0.0230(5) Uani 1 1 d G . . . .
C40 C 0.2542(3) -0.5791(2) -0.0598(2) 0.0230(5) Uani 1 1 d G . . . .
C41 C 0.2501(3) -0.5416(2) -0.09285(17) 0.0230(5) Uani 1 1 d G . . . .
O15 O 0.1882(3) -0.1979(3) -0.1585(3) 0.0185(16) Uani 1 1 d . . . . .
N13 N 0.2406(3) -0.3724(4) -0.0955(3) 0.0230(5) Uani 1 1 d . . . . .
N5 N 0.2566(4) -0.5782(4) -0.3325(3) 0.0237(7) Uani 1 1 d . . . . .
N16 N 0.2032(3) -0.2762(4) -0.1752(4) 0.0230(5) Uani 1 1 d . . . . .
H16 H 0.196319 -0.269240 -0.204046 0.028 Uiso 1 1 calc R U . . .
N10 N 0.2608(3) -0.5568(4) -0.1359(3) 0.0230(5) Uani 1 1 d . . . . .
C11 C 0.10689(18) -0.2811(4) -0.4503(3) 0.028(3) Uani 1 1 d G . . . .
C12 C 0.0918(2) -0.2950(5) -0.4947(2) 0.062(6) Uani 1 1 d G . . . .
H12 H 0.109694 -0.297574 -0.520605 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0501(3) -0.3050(5) -0.5005(2) 0.061(5) Uani 1 1 d G . . . .
H13 H 0.039974 -0.314300 -0.530245 0.074 Uiso 1 1 calc R U . . .
C8 C 0.02335(19) -0.3012(3) -0.4619(2) 0.0230(5) Uani 1 1 d G . . . .
C9 C 0.0384(2) -0.2873(3) -0.4174(2) 0.0230(5) Uani 1 1 d G . . . .
H9 H 0.020550 -0.284724 -0.391560 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0802(2) -0.2773(3) -0.4116(2) 0.0293(8) Uani 1 1 d G . . . .
H10 H 0.090269 -0.267997 -0.381919 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2737(4) -0.6012(5) -0.1300(4) 0.0230(5) Uani 1 1 d . . . . .
H39 H 0.285471 -0.619328 -0.154566 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0413(3) -0.2978(6) -0.5128(3) 0.066(6) Uani 1 1 d G . . . .
H6 H -0.025209 -0.288892 -0.538881 0.079 Uiso 1 1 calc R U . . .
C7 C -0.0838(3) -0.3024(6) -0.5177(3) 0.083(8) Uani 1 1 d G . . . .
H7 H -0.096196 -0.296522 -0.547038 0.100 Uiso 1 1 calc R U . . .
C2 C -0.1078(2) -0.3157(6) -0.4786(3) 0.044(4) Uani 1 1 d G . . . .
C3 C -0.0892(3) -0.3245(6) -0.4347(3) 0.078(7) Uani 1 1 d G . . . .
H3 H -0.105260 -0.333389 -0.408601 0.094 Uiso 1 1 calc R U . . .
C4 C -0.0467(3) -0.3199(7) -0.4298(3) 0.076(8) Uani 1 1 d G . . . .
H4 H -0.034273 -0.325759 -0.400444 0.091 Uiso 1 1 calc R U . . .
C5 C -0.0227(2) -0.3066(6) -0.4689(3) 0.065(6) Uani 1 1 d G . . . .
C23 C 0.3913(2) -0.5053(5) -0.2533(3) 0.040(3) Uani 1 1 d G . . . .
C24 C 0.4137(3) -0.5112(7) -0.2114(3) 0.095(6) Uani 1 1 d G U . . .
H24 H 0.399993 -0.516704 -0.182680 0.115 Uiso 1 1 calc R U . . .
C25 C 0.4565(3) -0.5088(8) -0.2123(3) 0.094(5) Uani 1 1 d G U . . .
H25 H 0.471531 -0.512767 -0.184237 0.113 Uiso 1 1 calc R U . . .
C26 C 0.4770(2) -0.5006(8) -0.2552(4) 0.091(5) Uani 1 1 d G U . . .
C27 C 0.4546(3) -0.4947(7) -0.2971(3) 0.085(5) Uani 1 1 d G U . . .
H27 H 0.468300 -0.489224 -0.325767 0.102 Uiso 1 1 calc R U . . .
C28 C 0.4117(2) -0.4971(5) -0.2962(2) 0.040(4) Uani 1 1 d G . . . .
H28 H 0.396762 -0.493161 -0.324211 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2675(3) -0.6206(2) -0.3089(2) 0.0237(7) Uani 1 1 d G . . . .
C37 C 0.2843(3) -0.6285(2) -0.2640(2) 0.0237(7) Uani 1 1 d G . . . .
N8 N 0.3000(2) -0.6742(2) -0.25216(18) 0.0237(7) Uani 1 1 d G . . . .
H8 H 0.310400 -0.679088 -0.224344 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2988(2) -0.71190(19) -0.2853(2) 0.0237(7) Uani 1 1 d G . . . .
N7 N 0.2819(3) -0.7040(2) -0.3303(2) 0.0237(7) Uani 1 1 d G . . . .
C35 C 0.2663(3) -0.6583(2) -0.34209(19) 0.0237(7) Uani 1 1 d G . . . .
C47 C 0.2124(4) -0.3237(4) -0.1681(4) 0.0230(5) Uani 1 1 d . . . . .
C45 C 0.2304(4) -0.2888(5) -0.0904(4) 0.0230(5) Uani 1 1 d . . . . .
C46 C 0.2260(4) -0.3308(5) -0.1196(4) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.1488(4) -0.4472(4) -0.1782(4) 0.0230(5) Uani 1 1 d . . . . .
C34 C 0.2458(4) -0.5924(4) -0.3730(4) 0.0237(7) Uani 1 1 d . . . . .
H34 H 0.235696 -0.570697 -0.395657 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3460(4) -0.5068(4) -0.2519(5) 0.029(3) Uani 1 1 d . . . . .
C44 C 0.2487(4) -0.3554(4) -0.0517(4) 0.0230(5) Uani 1 1 d . . . . .
H44 H 0.255548 -0.375694 -0.026290 0.028 Uiso 1 1 calc R U . . .
C1 C -0.1541(4) -0.3200(4) -0.4870(4) 0.0230(5) Uani 1 1 d . . . . .
C17 C 0.10448(19) -0.4617(3) -0.1773(2) 0.0230(5) Uani 1 1 d G . . . .
C18 C 0.0870(2) -0.4813(3) -0.2184(2) 0.0293(8) Uani 1 1 d G . . . .
H18 H 0.102504 -0.483308 -0.246267 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0465(2) -0.4979(3) -0.2177(2) 0.0230(5) Uani 1 1 d G . . . .
H19 H 0.034827 -0.511016 -0.245214 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0234(2) -0.4949(4) -0.1760(3) 0.055(5) Uani 1 1 d G . . . .
C21 C 0.0408(2) -0.4752(4) -0.1350(2) 0.065(6) Uani 1 1 d G . . . .
H21 H 0.025350 -0.473197 -0.107061 0.078 Uiso 1 1 calc R U . . .
C16 C 0.0814(2) -0.4586(3) -0.13559(19) 0.0230(5) Uani 1 1 d G . . . .
H16A H 0.093027 -0.445488 -0.108113 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1544(4) -0.2773(4) -0.4445(4) 0.0267(7) Uani 1 1 d . . . . .
C48 C 0.2029(4) -0.2391(4) -0.1463(4) 0.0230(5) Uani 1 1 d . . . . .
C33 C 0.2574(3) -0.3775(2) -0.4165(2) 0.0267(7) Uani 1 1 d G . . . .
C30 C 0.2448(3) -0.3688(2) -0.3698(2) 0.0267(7) Uani 1 1 d G . . . .
C31 C 0.2467(3) -0.4059(2) -0.33611(18) 0.0267(7) Uani 1 1 d G . . . .
N4 N 0.2612(3) -0.4518(2) -0.3490(2) 0.0267(7) Uani 1 1 d G . . . .
C32 C 0.2737(3) -0.4606(2) -0.3957(2) 0.0267(7) Uani 1 1 d G . . . .
N3 N 0.2719(3) -0.4234(3) -0.42942(18) 0.0267(7) Uani 1 1 d G . . . .
H3A H 0.279662 -0.428856 -0.458287 0.032 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 O18 1.989(9) . ?
Zn1 O8 1.966(10) . ?
Zn1 N5 1.954(10) . ?
Zn1 N4 2.002(5) . ?
Zn2 Zn3 3.117(2) . ?
Zn2 O7 1.962(10) . ?
Zn2 O17 2.131(10) . ?
Zn2 O18 2.003(9) . ?
Zn2 O12 2.223(9) . ?
Zn2 N10 2.002(10) . ?
Zn3 O6 1.958(10) . ?
Zn3 O17 1.982(9) . ?
Zn3 O18 2.107(10) . ?
Zn3 N1 2.046(10) . ?
Zn3 O16 2.243(10) . ?
Zn7 O20 2.036(9) . ?
Zn7 O3 1.961(10) . ?
Zn7 N2 2.011(14) . ?
Zn7 N7 1.99(3) 7_554 ?
Zn5 O19 1.954(9) . ?
Zn5 O2 1.947(10) 6_545 ?
Zn5 N15 1.980(10) . ?
Zn5 N9 1.964(11) 7_554 ?
Zn4 O17 1.976(9) . ?
Zn4 O5 1.989(9) . ?
Zn4 N12 1.999(5) . ?
Zn4 N13 1.963(10) . ?
Zn6 Zn8 3.114(2) 5_544 ?
Zn6 O19 2.068(9) 5_544 ?
Zn6 O20 2.096(9) 7_544 ?
Zn6 O1 2.014(10) 2_545 ?
Zn6 N6 1.972(9) . ?
Zn6 O13 2.176(8) 3_554 ?
Zn8 O19 2.091(10) . ?
Zn8 O20 2.007(9) 3 ?
Zn8 O4 1.999(9) 3 ?
Zn8 N14 2.013(10) . ?
Zn8 O9 2.189(9) 3 ?
O6 C15 1.259(15) . ?
O7 C22 1.308(16) . ?
O5 C15 1.274(15) . ?
O1 C1 1.261(16) . ?
O8 C22 1.288(17) . ?
O2 C1 1.260(16) . ?
O4 C14 1.231(15) . ?
O3 C14 1.262(16) . ?
O12 C37 1.382(10) . ?
N14 C45 1.385(16) . ?
N14 C44 1.377(16) . ?
N15 C45 1.319(18) . ?
N15 C48 1.388(16) . ?
N2 C29 1.255(19) . ?
N2 C30 1.389(15) . ?
C29 H29 0.9300 . ?
C29 N1 1.373(18) . ?
N1 C31 1.288(12) . ?
O16 C47 1.234(15) . ?
O9 C33 1.323(9) . ?
N9 C40 1.381(12) . ?
N9 C39 1.401(17) . ?
N6 C35 1.337(11) . ?
N6 C34 1.437(16) . ?
O14 C42 1.266(10) . ?
O13 C43 1.334(9) . ?
O11 C38 1.214(10) . ?
O10 C32 1.191(10) . ?
N12 C42 1.3900 . ?
N12 C41 1.3900 . ?
C42 N11 1.3900 . ?
N11 H11 0.8600 . ?
N11 C43 1.3900 . ?
C43 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 N10 1.323(11) . ?
O15 C48 1.270(15) . ?
N13 C46 1.406(16) . ?
N13 C44 1.337(15) . ?
N5 C36 1.380(11) . ?
N5 C34 1.250(17) . ?
N16 H16 0.8600 . ?
N16 C47 1.352(16) . ?
N16 C48 1.299(16) . ?
N10 C39 1.296(17) . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C11 C14 1.550(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C5 1.512(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C39 H39 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 H7 0.9300 . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.524(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 C22 1.468(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 C26 1.490(13) 2_645 ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C36 C37 1.3900 . ?
C36 C35 1.3900 . ?
C37 N8 1.3900 . ?
N8 H8 0.8600 . ?
N8 C38 1.3900 . ?
C38 N7 1.3900 . ?
N7 C35 1.3900 . ?
C47 C46 1.440(17) . ?
C45 C46 1.419(18) . ?
C15 C17 1.489(14) . ?
C34 H34 0.9300 . ?
C44 H44 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 C20 1.541(11) 2_545 ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C16 1.3900 . ?
C16 H16A 0.9300 . ?
C33 C30 1.3900 . ?
C33 N3 1.3900 . ?
C30 C31 1.3900 . ?
C31 N4 1.3900 . ?
N4 C32 1.3900 . ?
C32 N3 1.3900 . ?
N3 H3A 0.8600 . ?

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
O18 Zn1 N4 105.3(3) . . ?
O8 Zn1 O18 108.7(3) . . ?
O8 Zn1 N4 104.5(4) . . ?
N5 Zn1 O18 108.4(4) . . ?
N5 Zn1 O8 104.9(4) . . ?
N5 Zn1 N4 124.3(4) . . ?
O7 Zn2 Zn3 103.9(3) . . ?
O7 Zn2 O17 90.8(4) . . ?
O7 Zn2 O18 112.0(4) . . ?
O7 Zn2 O12 84.0(4) . . ?
O7 Zn2 N10 114.2(4) . . ?
O17 Zn2 Zn3 39.0(2) . . ?
O17 Zn2 O12 169.5(3) . . ?
O18 Zn2 Zn3 41.9(3) . . ?
O18 Zn2 O17 80.9(4) . . ?
O18 Zn2 O12 92.5(4) . . ?
O12 Zn2 Zn3 133.8(2) . . ?
N10 Zn2 Zn3 126.8(3) . . ?
N10 Zn2 O17 103.2(4) . . ?
N10 Zn2 O18 133.5(4) . . ?
N10 Zn2 O12 87.2(4) . . ?
O6 Zn3 Zn2 102.3(3) . . ?
O6 Zn3 O17 109.8(4) . . ?
O6 Zn3 O18 88.9(3) . . ?
O6 Zn3 N1 117.2(4) . . ?
O6 Zn3 O16 84.3(3) . . ?
O17 Zn3 Zn2 42.6(3) . . ?
O17 Zn3 O18 82.0(4) . . ?
O17 Zn3 N1 132.7(4) . . ?
O17 Zn3 O16 93.1(4) . . ?
O18 Zn3 Zn2 39.5(2) . . ?
O18 Zn3 O16 169.8(3) . . ?
N1 Zn3 Zn2 125.1(3) . . ?
N1 Zn3 O18 102.4(4) . . ?
N1 Zn3 O16 87.5(4) . . ?
O16 Zn3 Zn2 135.1(2) . . ?
O3 Zn7 O20 105.4(4) . . ?
O3 Zn7 N2 105.7(5) . . ?
O3 Zn7 N7 106(2) . 7_554 ?
N2 Zn7 O20 112.1(5) . . ?
N7 Zn7 O20 105.4(12) 7_554 . ?
N7 Zn7 N2 120.8(13) 7_554 . ?
O19 Zn5 N15 104.5(4) . . ?
O19 Zn5 N9 112.7(4) . 7_554 ?
O2 Zn5 O19 104.8(4) 6_545 . ?
O2 Zn5 N15 101.5(4) 6_545 . ?
O2 Zn5 N9 109.3(4) 6_545 7_554 ?
N9 Zn5 N15 122.3(4) 7_554 . ?
O17 Zn4 O5 107.9(4) . . ?
O17 Zn4 N12 107.0(3) . . ?
O5 Zn4 N12 103.6(4) . . ?
N13 Zn4 O17 104.7(4) . . ?
N13 Zn4 O5 112.0(4) . . ?
N13 Zn4 N12 121.1(4) . . ?
O19 Zn6 Zn8 41.8(3) 5_544 5_544 ?
O19 Zn6 O20 81.3(4) 5_544 7_544 ?
O19 Zn6 O13 88.4(4) 5_544 3_554 ?
O20 Zn6 Zn8 39.6(2) 7_544 5_544 ?
O20 Zn6 O13 167.2(4) 7_544 3_554 ?
O1 Zn6 Zn8 105.4(3) 2_545 5_544 ?
O1 Zn6 O19 107.8(3) 2_545 5_544 ?
O1 Zn6 O20 94.2(4) 2_545 7_544 ?
O1 Zn6 O13 96.2(4) 2_545 3_554 ?
N6 Zn6 Zn8 129.4(3) . 5_544 ?
N6 Zn6 O19 148.6(4) . 5_544 ?
N6 Zn6 O20 98.2(4) . 7_544 ?
N6 Zn6 O1 103.6(4) . 2_545 ?
N6 Zn6 O13 86.6(4) . 3_554 ?
O13 Zn6 Zn8 129.5(2) 3_554 5_544 ?
O19 Zn8 Zn6 41.2(2) . 5 ?
O19 Zn8 O9 161.9(4) . 3 ?
O20 Zn8 Zn6 41.7(2) 3 5 ?
O20 Zn8 O19 82.9(3) 3 . ?
O20 Zn8 N14 141.9(4) 3 . ?
O20 Zn8 O9 84.2(3) 3 3 ?
O4 Zn8 Zn6 109.6(2) 3 5 ?
O4 Zn8 O19 99.4(4) 3 . ?
O4 Zn8 O20 111.8(4) 3 3 ?
O4 Zn8 N14 106.1(4) 3 . ?
O4 Zn8 O9 97.3(4) 3 3 ?
N14 Zn8 Zn6 126.5(3) . 5 ?
N14 Zn8 O19 95.1(4) . . ?
N14 Zn8 O9 87.1(4) . 3 ?
O9 Zn8 Zn6 125.1(2) 3 5 ?
C15 O6 Zn3 129.2(8) . . ?
C22 O7 Zn2 124.6(9) . . ?
Zn5 O19 Zn6 106.5(4) . 5 ?
Zn5 O19 Zn8 119.7(5) . . ?
Zn6 O19 Zn8 97.0(4) 5 . ?
Zn3 O17 Zn2 98.4(4) . . ?
Zn4 O17 Zn2 114.9(4) . . ?
Zn4 O17 Zn3 106.4(4) . . ?
Zn1 O18 Zn2 105.0(4) . . ?
Zn1 O18 Zn3 116.5(5) . . ?
Zn2 O18 Zn3 98.6(4) . . ?
Zn7 O20 Zn6 115.6(4) . 7_554 ?
Zn8 O20 Zn7 106.2(4) 3_554 . ?
Zn8 O20 Zn6 98.7(4) 3_554 7_554 ?
C15 O5 Zn4 133.0(8) . . ?
C1 O1 Zn6 127.8(8) . 2_545 ?
C22 O8 Zn1 134.1(8) . . ?
C1 O2 Zn5 135.2(9) . 6_544 ?
C14 O4 Zn8 126.3(8) . 3_554 ?
C14 O3 Zn7 133.8(9) . . ?
C37 O12 Zn2 157.4(6) . . ?
C45 N14 Zn8 136.8(9) . . ?
C44 N14 Zn8 117.3(8) . . ?
C44 N14 C45 105.8(10) . . ?
C45 N15 Zn5 127.6(8) . . ?
C45 N15 C48 113.2(10) . . ?
C48 N15 Zn5 119.1(8) . . ?
C29 N2 Zn7 128.3(11) . . ?
C29 N2 C30 108.7(12) . . ?
C30 N2 Zn7 123.0(8) . . ?
N2 C29 H29 123.8 . . ?
N2 C29 N1 112.4(13) . . ?
N1 C29 H29 123.8 . . ?
C29 N1 Zn3 122.7(9) . . ?
C31 N1 Zn3 132.5(8) . . ?
C31 N1 C29 104.1(9) . . ?
C47 O16 Zn3 151.2(9) . . ?
C33 O9 Zn8 155.7(6) . 3_554 ?
C40 N9 Zn5 128.5(7) . 7_544 ?
C40 N9 C39 101.4(9) . . ?
C39 N9 Zn5 130.1(9) . 7_544 ?
C35 N6 Zn6 136.0(7) . . ?
C35 N6 C34 98.9(8) . . ?
C34 N6 Zn6 124.6(8) . . ?
C43 O13 Zn6 152.5(6) . 3 ?
C42 N12 Zn4 112.5(3) . . ?
C42 N12 C41 120.0 . . ?
C41 N12 Zn4 127.5(3) . . ?
O14 C42 N12 121.2(6) . . ?
O14 C42 N11 118.8(6) . . ?
N12 C42 N11 120.0 . . ?
C42 N11 H11 120.0 . . ?
C43 N11 C42 120.0 . . ?
C43 N11 H11 120.0 . . ?
O13 C43 N11 113.7(5) . . ?
O13 C43 C40 125.3(6) . . ?
N11 C43 C40 120.0 . . ?
N9 C40 C43 132.2(6) . . ?
N9 C40 C41 107.7(6) . . ?
C43 C40 C41 120.0 . . ?
C40 C41 N12 120.0 . . ?
N10 C41 N12 129.4(6) . . ?
N10 C41 C40 110.5(6) . . ?
C46 N13 Zn4 119.4(8) . . ?
C44 N13 Zn4 132.3(8) . . ?
C44 N13 C46 103.1(10) . . ?
C36 N5 Zn1 125.1(7) . . ?
C34 N5 Zn1 129.7(9) . . ?
C34 N5 C36 104.1(9) . . ?
C47 N16 H16 114.2 . . ?
C48 N16 H16 114.2 . . ?
C48 N16 C47 131.7(11) . . ?
C41 N10 Zn2 131.4(7) . . ?
C39 N10 Zn2 121.7(9) . . ?
C39 N10 C41 105.2(9) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 117.4(7) . . ?
C10 C11 C14 122.1(7) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C13 C8 C5 120.4(6) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C5 119.3(6) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
N9 C39 H39 122.6 . . ?
N10 C39 N9 114.8(11) . . ?
N10 C39 H39 122.6 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 116.7(8) . . ?
C3 C2 C1 123.3(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C8 121.6(7) . . ?
C4 C5 C8 118.4(7) . . ?
C4 C5 C6 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 119.8(8) . . ?
C28 C23 C22 120.2(8) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C26 118.7(5) . 2_645 ?
C27 C26 C25 120.0 . . ?
C27 C26 C26 121.3(4) . 2_645 ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
N5 C36 C37 131.6(6) . . ?
N5 C36 C35 107.4(6) . . ?
C37 C36 C35 120.0 . . ?
O12 C37 C36 121.2(6) . . ?
O12 C37 N8 118.8(5) . . ?
N8 C37 C36 120.0 . . ?
C37 N8 H8 120.0 . . ?
C37 N8 C38 120.0 . . ?
C38 N8 H8 120.0 . . ?
O11 C38 N8 117.0(6) . . ?
O11 C38 N7 123.0(6) . . ?
N7 C38 N8 120.0 . . ?
C38 N7 Zn7 114.3(3) . 7_544 ?
C38 N7 C35 120.0 . . ?
C35 N7 Zn7 125.7(3) . 7_544 ?
N6 C35 C36 111.4(6) . . ?
N6 C35 N7 128.6(6) . . ?
N7 C35 C36 120.0 . . ?
O16 C47 N16 122.4(11) . . ?
O16 C47 C46 127.9(12) . . ?
N16 C47 C46 109.7(10) . . ?
N14 C45 C46 105.8(11) . . ?
N15 C45 N14 126.9(11) . . ?
N15 C45 C46 127.2(11) . . ?
N13 C46 C47 131.7(11) . . ?
N13 C46 C45 110.2(10) . . ?
C45 C46 C47 117.7(11) . . ?
O6 C15 O5 124.0(12) . . ?
O6 C15 C17 118.7(10) . . ?
O5 C15 C17 117.3(10) . . ?
N6 C34 H34 121.2 . . ?
N5 C34 N6 117.6(11) . . ?
N5 C34 H34 121.2 . . ?
O7 C22 C23 116.4(12) . . ?
O8 C22 O7 125.2(11) . . ?
O8 C22 C23 118.2(11) . . ?
N14 C44 H44 122.8 . . ?
N13 C44 N14 114.4(11) . . ?
N13 C44 H44 122.8 . . ?
O1 C1 C2 116.6(10) . . ?
O2 C1 O1 125.2(12) . . ?
O2 C1 C2 118.1(11) . . ?
C18 C17 C15 118.7(6) . . ?
C18 C17 C16 120.0 . . ?
C16 C17 C15 121.2(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C20 121.2(3) . 2_545 ?
C21 C20 C19 120.0 . . ?
C21 C20 C20 118.1(6) . 2_545 ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C16 C21 H21 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C21 C16 C17 120.0 . . ?
C21 C16 H16A 120.0 . . ?
O4 C14 O3 128.4(13) . . ?
O4 C14 C11 117.7(11) . . ?
O3 C14 C11 113.9(10) . . ?
O15 C48 N15 118.1(10) . . ?
O15 C48 N16 122.1(11) . . ?
N16 C48 N15 119.8(11) . . ?
O9 C33 C30 124.2(6) . . ?
O9 C33 N3 115.7(6) . . ?
C30 C33 N3 120.0 . . ?
N2 C30 C33 137.4(7) . . ?
N2 C30 C31 102.6(7) . . ?
C33 C30 C31 120.0 . . ?
N1 C31 C30 112.2(6) . . ?
N1 C31 N4 127.7(6) . . ?
N4 C31 C30 120.0 . . ?
C31 N4 Zn1 129.8(3) . . ?
C31 N4 C32 120.0 . . ?
C32 N4 Zn1 110.2(3) . . ?
O10 C32 N4 121.3(6) . . ?
O10 C32 N3 118.4(6) . . ?
N3 C32 N4 120.0 . . ?
C33 N3 H3A 120.0 . . ?
C32 N3 C33 120.0 . . ?
C32 N3 H3A 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
Zn1 O8 C22 O7 11(2) . . . . ?
Zn1 O8 C22 C23 -174.6(9) . . . . ?
Zn1 N5 C36 C37 6.7(14) . . . . ?
Zn1 N5 C36 C35 -161.8(6) . . . . ?
Zn1 N5 C34 N6 165.0(9) . . . . ?
Zn1 N4 C32 O10 -6.0(9) . . . . ?
Zn1 N4 C32 N3 -179.9(6) . . . . ?
Zn2 O7 C22 O8 7.4(18) . . . . ?
Zn2 O7 C22 C23 -167.2(9) . . . . ?
Zn2 O12 C37 C36 12(2) . . . . ?
Zn2 O12 C37 N8 -166.9(14) . . . . ?
Zn2 N10 C39 N9 173.3(8) . . . . ?
Zn3 O6 C15 O5 -1.2(17) . . . . ?
Zn3 O6 C15 C17 -177.9(7) . . . . ?
Zn3 N1 C31 C30 170.1(8) . . . . ?
Zn3 N1 C31 N4 -13.9(17) . . . . ?
Zn3 O16 C47 N16 157.3(12) . . . . ?
Zn3 O16 C47 C46 -24(3) . . . . ?
Zn7 O3 C14 O4 -5(2) . . . . ?
Zn7 O3 C14 C11 174.6(8) . . . . ?
Zn7 N2 C29 N1 178.5(10) . . . . ?
Zn7 N2 C30 C33 4.1(17) . . . . ?
Zn7 N2 C30 C31 -178.8(7) . . . . ?
Zn7 N7 C35 N6 -4.8(10) 7_544 . . . ?
Zn7 N7 C35 C36 176.3(6) 7_544 . . . ?
Zn5 O2 C1 O1 -6(2) 6_544 . . . ?
Zn5 O2 C1 C2 177.7(10) 6_544 . . . ?
Zn5 N15 C45 N14 0(2) . . . . ?
Zn5 N15 C45 C46 175.5(10) . . . . ?
Zn5 N15 C48 O15 -3.2(16) . . . . ?
Zn5 N15 C48 N16 176.2(9) . . . . ?
Zn5 N9 C40 C43 -1.0(14) 7_544 . . . ?
Zn5 N9 C40 C41 -176.9(7) 7_544 . . . ?
Zn5 N9 C39 N10 174.1(9) 7_544 . . . ?
Zn4 O5 C15 O6 -12.9(18) . . . . ?
Zn4 O5 C15 C17 163.8(8) . . . . ?
Zn4 N12 C42 O14 0.6(8) . . . . ?
Zn4 N12 C42 N11 -179.3(5) . . . . ?
Zn4 N12 C41 C40 179.2(6) . . . . ?
Zn4 N12 C41 N10 -5.6(10) . . . . ?
Zn4 N13 C46 C47 -23.2(19) . . . . ?
Zn4 N13 C46 C45 164.2(8) . . . . ?
Zn4 N13 C44 N14 -161.9(9) . . . . ?
Zn6 O1 C1 O2 -7.1(18) 2_545 . . . ?
Zn6 O1 C1 C2 169.2(9) 2_545 . . . ?
Zn6 N6 C35 C36 178.8(9) . . . . ?
Zn6 N6 C35 N7 -0.2(17) . . . . ?
Zn6 N6 C34 N5 -175.6(10) . . . . ?
Zn6 O13 C43 N11 158.8(13) 3 . . . ?
Zn6 O13 C43 C40 -32(2) 3 . . . ?
Zn8 O4 C14 O3 -6.1(19) 3_554 . . . ?
Zn8 O4 C14 C11 174.5(7) 3_554 . . . ?
Zn8 N14 C45 N15 -4(2) . . . . ?
Zn8 N14 C45 C46 179.7(10) . . . . ?
Zn8 N14 C44 N13 -174.4(9) . . . . ?
Zn8 O9 C33 C30 -1(2) 3_554 . . . ?
Zn8 O9 C33 N3 174.2(15) 3_554 . . . ?
O6 C15 C17 C18 14.6(13) . . . . ?
O6 C15 C17 C16 -169.3(8) . . . . ?
O5 C15 C17 C18 -162.3(8) . . . . ?
O5 C15 C17 C16 13.8(14) . . . . ?
O12 C37 N8 C38 179.2(8) . . . . ?
N14 C45 C46 N13 -2.5(15) . . . . ?
N14 C45 C46 C47 -176.3(11) . . . . ?
N15 C45 C46 N13 -178.6(12) . . . . ?
N15 C45 C46 C47 8(2) . . . . ?
N2 C29 N1 Zn3 -169.6(10) . . . . ?
N2 C29 N1 C31 1.9(16) . . . . ?
N2 C30 C31 N1 -1.3(10) . . . . ?
N2 C30 C31 N4 -177.7(9) . . . . ?
C29 N2 C30 C33 -174.7(10) . . . . ?
C29 N2 C30 C31 2.4(13) . . . . ?
C29 N1 C31 C30 -0.2(12) . . . . ?
C29 N1 C31 N4 175.9(8) . . . . ?
N1 C31 N4 Zn1 4.0(11) . . . . ?
N1 C31 N4 C32 -175.8(11) . . . . ?
O16 C47 C46 N13 4(2) . . . . ?
O16 C47 C46 C45 176.5(13) . . . . ?
O9 C33 C30 N2 -8.2(13) . . . . ?
O9 C33 C30 C31 175.0(10) . . . . ?
O9 C33 N3 C32 -175.4(9) . . . . ?
N9 C40 C41 N12 176.4(8) . . . . ?
N9 C40 C41 N10 0.4(9) . . . . ?
O14 C42 N11 C43 -179.9(8) . . . . ?
O13 C43 C40 N9 16.4(11) . . . . ?
O13 C43 C40 C41 -168.2(9) . . . . ?
O11 C38 N7 Zn7 3.8(8) . . . 7_544 ?
O11 C38 N7 C35 -179.5(9) . . . . ?
O10 C32 N3 C33 -174.0(10) . . . . ?
N12 C42 N11 C43 0.0 . . . . ?
N12 C41 N10 Zn2 15.2(15) . . . . ?
N12 C41 N10 C39 -179.4(8) . . . . ?
C42 N12 C41 C40 0.0 . . . . ?
C42 N12 C41 N10 175.2(10) . . . . ?
C42 N11 C43 O13 169.5(8) . . . . ?
C42 N11 C43 C40 0.0 . . . . ?
N11 C43 C40 N9 -175.4(10) . . . . ?
N11 C43 C40 C41 0.0 . . . . ?
C43 C40 C41 N12 0.0 . . . . ?
C43 C40 C41 N10 -176.1(8) . . . . ?
C40 N9 C39 N10 -5.7(14) . . . . ?
C40 C41 N10 Zn2 -169.3(7) . . . . ?
C40 C41 N10 C39 -3.8(11) . . . . ?
C41 N12 C42 O14 179.9(9) . . . . ?
C41 N12 C42 N11 0.0 . . . . ?
C41 N10 C39 N9 6.1(14) . . . . ?
N5 C36 C37 O12 13.6(11) . . . . ?
N5 C36 C37 N8 -167.2(11) . . . . ?
N5 C36 C35 N6 -9.1(9) . . . . ?
N5 C36 C35 N7 170.0(8) . . . . ?
N16 C47 C46 N13 -176.8(13) . . . . ?
N16 C47 C46 C45 -4.6(17) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 O4 4.0(13) . . . . ?
C12 C11 C14 O3 -175.5(9) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C8 C5 173.3(10) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C8 C5 C6 -23.7(14) . . . . ?
C13 C8 C5 C4 157.3(8) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C5 C6 149.6(9) . . . . ?
C9 C8 C5 C4 -29.4(13) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C14 O4 175.7(8) . . . . ?
C10 C11 C14 O3 -3.8(14) . . . . ?
C39 N9 C40 C43 178.8(8) . . . . ?
C39 N9 C40 C41 2.9(9) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 -179.8(13) . . . . ?
C7 C6 C5 C8 -179.0(14) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O1 -175.5(10) . . . . ?
C7 C2 C1 O2 1.0(16) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C1 O1 4.6(17) . . . . ?
C3 C2 C1 O2 -178.8(11) . . . . ?
C3 C4 C5 C8 179.0(14) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C8 C9 C10 -173.4(10) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C23 C22 O7 10.8(16) . . . . ?
C24 C23 C22 O8 -164.2(10) . . . . ?
C24 C25 C26 C26 -179(3) . . . 2_645 ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C26 C27 C28 179(3) 2_645 . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C23 C22 O7 -167.9(11) . . . . ?
C28 C23 C22 O8 17.1(17) . . . . ?
C36 N5 C34 N6 -3.1(15) . . . . ?
C36 C37 N8 C38 0.0 . . . . ?
C37 C36 C35 N6 -179.1(9) . . . . ?
C37 C36 C35 N7 0.0 . . . . ?
C37 N8 C38 O11 179.5(9) . . . . ?
C37 N8 C38 N7 0.0 . . . . ?
N8 C38 N7 Zn7 -176.7(5) . . . 7_544 ?
N8 C38 N7 C35 0.0 . . . . ?
C38 N7 C35 N6 178.9(10) . . . . ?
C38 N7 C35 C36 0.0 . . . . ?
C35 N6 C34 N5 -2.2(15) . . . . ?
C35 C36 C37 O12 -179.2(8) . . . . ?
C35 C36 C37 N8 0.0 . . . . ?
C47 N16 C48 N15 10(2) . . . . ?
C47 N16 C48 O15 -170.9(13) . . . . ?
C45 N14 C44 N13 7.3(16) . . . . ?
C45 N15 C48 O15 174.5(12) . . . . ?
C45 N15 C48 N16 -6.1(17) . . . . ?
C46 N13 C44 N14 -8.6(15) . . . . ?
C15 C17 C18 C19 176.1(9) . . . . ?
C15 C17 C16 C21 -176.0(9) . . . . ?
C34 N6 C35 C36 6.6(10) . . . . ?
C34 N6 C35 N7 -172.4(8) . . . . ?
C34 N5 C36 C37 175.4(9) . . . . ?
C34 N5 C36 C35 7.0(11) . . . . ?
C22 C23 C24 C25 -178.7(13) . . . . ?
C22 C23 C28 C27 178.7(13) . . . . ?
C44 N14 C45 N15 173.5(13) . . . . ?
C44 N14 C45 C46 -2.5(14) . . . . ?
C44 N13 C46 C47 179.2(14) . . . . ?
C44 N13 C46 C45 6.6(14) . . . . ?
C1 C2 C3 C4 179.8(14) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C19 C20 C20 170.1(18) . . . 2_545 ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C20 C21 C16 -170.4(17) 2_545 . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C14 C11 C12 C13 171.9(9) . . . . ?
C14 C11 C10 C9 -171.5(10) . . . . ?
C48 N15 C45 N14 -177.2(13) . . . . ?
C48 N15 C45 C46 -2.0(19) . . . . ?
C48 N16 C47 O16 175.3(13) . . . . ?
C48 N16 C47 C46 -4(2) . . . . ?
C33 C30 C31 N1 176.4(10) . . . . ?
C33 C30 C31 N4 0.0 . . . . ?
C30 N2 C29 N1 -2.8(17) . . . . ?
C30 C33 N3 C32 0.0 . . . . ?
C30 C31 N4 Zn1 179.8(7) . . . . ?
C30 C31 N4 C32 0.0 . . . . ?
C31 N4 C32 O10 173.8(10) . . . . ?
C31 N4 C32 N3 0.0 . . . . ?
N4 C32 N3 C33 0.0 . . . . ?
N3 C33 C30 N2 176.7(13) . . . . ?
N3 C33 C30 C31 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(5)
2 0.45(5)

# start Validation Reply Form
_vrf_PLAT976_I                   
;
PROBLEM: Check Calcd Resid. Dens.  0.96Ang From O18     .      -3.25 eA-3  
RESPONSE: This residual electronic density peak is too
close to O18 and Zn3, and deviates from a
reasonable geometric position.
The authors think that this is a ghost peak,
which is not structurally disordered.
This ghost peak does not have a
significant impact on credibility of the refined structure.
;
####################################################################### 
# 
# 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_JNU-105-(NH2)2
_database_code_depnum_ccdc_archive 'CCDC 2164137'
loop_
_audit_author_name
_audit_author_address
'Jia-Li Li'
;Jinan University
China
;
_audit_update_record             
;
2022-04-03 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 N10 O10 Zn4, 2(H2 O)'
_chemical_formula_sum            'C24 H18 N10 O12 Zn4'
_chemical_formula_weight         899.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N '
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.49970(10)
_cell_length_b                   19.64560(10)
_cell_length_c                   32.3093(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12377.15(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40677
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      77.5210
_cell_measurement_theta_min      3.1520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            123274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.776
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   2.00   0.50    5.75    --   -0.90 -82.00-180.00   50
  2  ω    -25.00  14.00   0.50    5.75    --   -0.90  82.00-180.00   78
  3  ω    -38.00  28.00   0.50    5.75    --   -0.90 -82.00 -30.00  132
  4  ω     18.00  89.00   0.50    5.75    --    0.90  38.00 -90.00  142
  5  ω    -31.00  37.00   0.50    5.75    --    0.90  82.00 120.00  136
  6  ω    -87.00  32.00   0.50    5.75    --    0.90 -19.00 -30.00  238
  7  ω     16.00 132.00   0.50   22.99    --  105.10 -57.00 120.00  232
  8  ω     28.00 100.00   0.50   22.99    --  105.10 -38.00 -90.00  144
  9  ω     17.00 140.00   0.50   22.99    --  105.10 -82.00 120.00  246
 10  ω     59.00 140.00   0.50   22.99    --  105.10 -82.00 -90.00  162
 11  ω     54.00  79.00   0.50   22.99    --  105.10 -82.00   0.00   50
 12  ω     88.00 123.00   0.50   22.99    --  105.10 -82.00   0.00   70
 13  ω     26.00 138.00   0.50   22.99    --  105.10 -19.00-150.00  224
 14  ω     82.00 120.00   0.50   22.99    --  105.10  82.00-120.00   76
 15  ω     92.00 138.00   0.50   22.99    --  105.10 -77.00 -60.00   92
 16  ω     42.00  70.00   0.50   22.99    --  105.10 -82.00  90.00   56
 17  ω     16.00 137.00   0.50   22.99    --  105.10 -19.00 -30.00  242
 18  ω     89.00 114.00   0.50   22.99    --  105.10 -82.00-180.00   50
 19  ω     19.00  77.00   0.50   22.99    --  105.10 -77.00 -60.00  116
 20  ω    101.00 128.00   0.50   22.99    --  105.10 -82.00  60.00   54
 21  ω     42.00 168.00   0.50   22.99    --  105.10   0.00 -90.00  252
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173179000
_diffrn_orient_matrix_UB_12      0.0560554000
_diffrn_orient_matrix_UB_13      -0.0316611000
_diffrn_orient_matrix_UB_21      -0.0290147000
_diffrn_orient_matrix_UB_22      0.0447598000
_diffrn_orient_matrix_UB_23      0.0350323000
_diffrn_orient_matrix_UB_31      0.0714139000
_diffrn_orient_matrix_UB_32      0.0317195000
_diffrn_orient_matrix_UB_33      0.0065543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11318
_reflns_number_total             13122
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.875
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         13122
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.057
_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)+(0.0940P)²+15.2499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C4-C6
 2.315 with sigma of 0.002
 N2-C4
 1.49 with sigma of 0.002
 N2-C5
 2.557 with sigma of 0.002
 N2-C3
 2.432 with sigma of 0.002
 N2-C7
 4.258 with sigma of 0.002
 C2-N2
 3.723 with sigma of 0.002
2. Uiso/Uaniso restraints and constraints
O7 \\sim O12 \\sim O1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O12) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.1
Uanis(C11) = Uanis(C10)
Uanis(C11) = Uanis(C10) = Uanis(C5) = Uanis(C2)
Uanis(N5) = Uanis(C22) = Uanis(C21)
Uanis(N3) = Uanis(N1) = Uanis(N2)
3. Others
 Fixed Sof: C11(0.25) H11(0.25) C10(0.25) C9(0.25) H9A(0.25) C8(0.25) H8(0.25)
 C3(0.75) H3(0.75) C7(0.75) H7(0.75) C6(0.75) H6(0.75) C4(0.75) N2(0.5)
 H2A(0.5) H2B(0.5) N1(0.5) H1A(0.5) H1B(0.5)
4.a Riding coordinates:
 O1(H1C), O1(H1D), O12(H12A), O12(H12B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N9(H9), C24(H24), C20(H20), C11(H11), C9(H9A), C8(H8), C16(H16),
 C14(H14), C3(H3), C13(H13), C7(H7), C6(H6)
4.c Fitted hexagon refined as free rotating group:
 C2(C11,C10,C5,C9,C8)
4.d X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N2(H2A,H2B), N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Zn3 Zn 0.36687(2) 0.55743(2) 0.47408(2) 0.02164(10) Uani 1 1 d . . . . .
Zn1 Zn 0.56316(2) 0.47225(2) 0.02494(2) 0.02228(11) Uani 1 1 d . . . . .
Zn2 Zn 0.44200(2) 0.36697(2) 0.02036(2) 0.02149(10) Uani 1 1 d . . . . .
Zn4 Zn 0.46616(2) 0.43019(2) 0.48919(2) 0.02196(10) Uani 1 1 d . . . . .
O9 O 0.71898(9) 0.16766(9) 0.05952(7) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.43809(10) 0.52148(10) 0.51225(7) 0.0238(4) Uani 1 1 d . . . . .
O7 O 0.49117(10) 0.43600(9) -0.01285(7) 0.0227(4) Uani 1 1 d . . . . .
O5 O 0.53444(11) 0.47333(10) 0.08332(7) 0.0310(5) Uani 1 1 d . . . . .
O10 O 0.32956(10) 0.28203(9) 0.04148(8) 0.0289(5) Uani 1 1 d . . . . .
O8 O 0.60248(10) 0.36589(9) 0.03987(8) 0.0282(5) Uani 1 1 d . . . . .
O6 O 0.45668(11) 0.38917(12) 0.07940(7) 0.0332(5) Uani 1 1 d . . . . .
O11 O 0.13305(10) 0.39379(11) 0.00970(10) 0.0393(6) Uani 1 1 d . . . . .
N5 N 0.61526(11) 0.15657(11) 0.02816(8) 0.0228(3) Uani 1 1 d . . . . .
O4 O 0.44791(14) 0.42779(12) 0.42894(8) 0.0419(6) Uani 1 1 d . . . . .
N11 N 0.22423(12) 0.51607(12) -0.01572(8) 0.0260(5) Uani 1 1 d . . . . .
O3 O 0.39796(14) 0.52832(12) 0.41890(8) 0.0420(6) Uani 1 1 d . . . . .
N7 N 0.49788(12) 0.16447(11) 0.00239(8) 0.0242(5) Uani 1 1 d . . . . .
N8 N 0.34323(11) 0.38673(11) 0.01348(8) 0.0232(5) Uani 1 1 d . . . . .
N6 N 0.48317(12) 0.27806(12) 0.00874(9) 0.0254(5) Uani 1 1 d . . . . .
N10 N 0.33928(12) 0.50225(11) -0.01396(8) 0.0245(5) Uani 1 1 d . . . . .
N4 N 0.65853(12) 0.26457(11) 0.04791(9) 0.0256(5) Uani 1 1 d . . . . .
H4 H 0.692857 0.286762 0.057761 0.031 Uiso 1 1 calc R U . . .
N9 N 0.23311(12) 0.34136(12) 0.02532(9) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.209605 0.307093 0.033870 0.034 Uiso 1 1 calc R U . . .
C22 C 0.66551(13) 0.19480(13) 0.04546(10) 0.0228(3) Uani 1 1 d . . . . .
C23 C 0.30983(14) 0.44362(13) 0.00030(9) 0.0214(5) Uani 1 1 d . . . . .
C25 C 0.23939(14) 0.45112(13) -0.00078(10) 0.0230(6) Uani 1 1 d . . . . .
C21 C 0.55735(13) 0.19131(14) 0.01709(10) 0.0228(3) Uani 1 1 d . . . . .
C27 C 0.30292(14) 0.33546(13) 0.02709(10) 0.0243(6) Uani 1 1 d . . . . .
C18 C 0.60248(14) 0.30222(13) 0.03626(10) 0.0235(6) Uani 1 1 d . . . . .
C24 C 0.28537(13) 0.54353(14) -0.02327(10) 0.0264(6) Uani 1 1 d . . . . .
H24 H 0.290787 0.587140 -0.033976 0.032 Uiso 1 1 calc R U . . .
C19 C 0.54916(14) 0.26105(14) 0.02115(10) 0.0251(6) Uani 1 1 d . . . . .
C20 C 0.45562(13) 0.21875(13) -0.00211(10) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.410998 0.214841 -0.011991 0.029 Uiso 1 1 calc R U . . .
C26 C 0.19661(14) 0.39699(14) 0.01116(10) 0.0259(6) Uani 1 1 d . . . . .
C28 C 0.49118(15) 0.43297(15) 0.09908(10) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.42557(17) 0.47441(16) 0.40599(11) 0.0321(7) Uani 1 1 d . . . . .
C2 C 0.4330(2) 0.4662(2) 0.36049(8) 0.0535(7) Uani 1 1 d DG . . . .
C11 C 0.4444(7) 0.40224(19) 0.34342(12) 0.0535(7) Uani 0.25 1 d G . P A 2
H11 H 0.446888 0.364179 0.360466 0.064 Uiso 0.25 1 calc R U P A 2
C10 C 0.4520(7) 0.39517(19) 0.30086(13) 0.0535(7) Uani 0.25 1 d G . P A 2
C5 C 0.4483(2) 0.4521(2) 0.27538(8) 0.0535(7) Uani 1 1 d DG . . A .
C9 C 0.4369(7) 0.51601(19) 0.29245(11) 0.063(9) Uani 0.25 1 d G . P A 2
H9A H 0.434373 0.554070 0.275404 0.075 Uiso 0.25 1 calc R U P A 2
C8 C 0.4292(7) 0.52308(18) 0.33501(11) 0.036(5) Uani 0.25 1 d G . P A 2
H8 H 0.421615 0.565862 0.346435 0.043 Uiso 0.25 1 calc R U P A 2
C15 C 0.4800(2) 0.43792(19) 0.14436(12) 0.0404(8) Uani 1 1 d . . . . .
C12 C 0.4590(3) 0.4460(3) 0.22952(15) 0.0652(13) Uani 1 1 d . . . . .
C16 C 0.4307(3) 0.3982(3) 0.16343(14) 0.0617(13) Uani 1 1 d . . . . .
H16 H 0.404538 0.368197 0.147738 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5189(3) 0.4819(3) 0.16812(15) 0.0685(14) Uani 1 1 d . . . . .
H14 H 0.552093 0.509128 0.155801 0.082 Uiso 1 1 calc R U . . .
C17 C 0.4200(3) 0.4028(3) 0.20563(16) 0.0759(16) Uani 1 1 d . . . . .
C3 C 0.4053(7) 0.5132(5) 0.33374(16) 0.089(4) Uani 0.75 1 d D . P A 1
H3 H 0.381232 0.549995 0.344550 0.107 Uiso 0.75 1 calc R U P A 1
C13 C 0.5079(4) 0.4851(4) 0.21047(17) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.534442 0.514493 0.226356 0.107 Uiso 1 1 calc R U . . .
C7 C 0.4703(5) 0.4130(3) 0.34506(17) 0.094(4) Uani 0.75 1 d D . P A 1
H7 H 0.488662 0.379581 0.362146 0.113 Uiso 0.75 1 calc R U P A 1
C6 C 0.4793(6) 0.4117(5) 0.3011(3) 0.123(5) Uani 0.75 1 d D . P A 1
H6 H 0.509524 0.379681 0.290252 0.148 Uiso 0.75 1 calc R U P A 1
C4 C 0.4122(8) 0.5076(4) 0.2917(2) 0.106(4) Uani 0.75 1 d D . P A 1
N3 N 0.3639(6) 0.3633(5) 0.2223(2) 0.200(4) Uani 1 1 d . . . . .
H3A H 0.353631 0.366290 0.248093 0.240 Uiso 1 1 calc R U . . .
H3B H 0.340700 0.336817 0.206338 0.240 Uiso 1 1 calc R U . . .
N2 N 0.3893(10) 0.5675(5) 0.26673(17) 0.200(4) Uani 0.5 1 d D . P A 1
H2A H 0.372988 0.602829 0.278919 0.240 Uiso 0.5 1 calc R U P A 1
H2B H 0.392513 0.566549 0.240189 0.240 Uiso 0.5 1 calc R U P A 1
N1 N 0.4724(12) 0.3259(10) 0.2868(5) 0.200(4) Uani 0.5 1 d . . P A 2
H1A H 0.478489 0.293944 0.304576 0.240 Uiso 0.5 1 calc R U P A 2
H1B H 0.478035 0.317879 0.260831 0.240 Uiso 0.5 1 calc R U P A 2
O1 O 0.3673(3) 0.5134(3) 0.58452(18) 0.130(2) Uani 1 1 d . U . . .
H1C H 0.389807 0.515684 0.562026 0.156 Uiso 1 1 d R U . . .
H1D H 0.357047 0.553274 0.592556 0.195 Uiso 1 1 d R U . . .
O12 O 0.5479(4) 0.3690(3) -0.0777(2) 0.158(3) Uani 1 1 d . U . . .
H12A H 0.530211 0.390191 -0.057355 0.190 Uiso 1 1 d R U . . .
H12B H 0.516201 0.354031 -0.093285 0.237 Uiso 1 1 d 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
Zn3 O2 1.987(2) . ?
Zn3 N5 1.980(2) 3_655 ?
Zn3 N11 1.981(2) 8_656 ?
Zn3 O3 1.968(3) . ?
Zn1 Zn1 3.1390(7) 5_665 ?
Zn1 Zn2 3.1435(5) . ?
Zn1 O7 2.1270(19) 5_665 ?
Zn1 O7 1.992(2) . ?
Zn1 O5 1.968(2) . ?
Zn1 O8 2.2773(19) . ?
Zn1 N10 1.999(2) 5_665 ?
Zn2 O7 1.9775(19) . ?
Zn2 O6 1.978(2) . ?
Zn2 N8 1.977(2) . ?
Zn2 N6 1.959(2) . ?
Zn4 Zn4 3.1230(7) 5_666 ?
Zn4 O2 2.018(2) . ?
Zn4 O2 2.0953(19) 5_666 ?
Zn4 O11 2.166(2) 8_656 ?
Zn4 O4 1.980(3) . ?
Zn4 N7 2.006(2) 7_566 ?
O9 C22 1.256(3) . ?
O5 C28 1.265(4) . ?
O10 C27 1.260(3) . ?
O8 C18 1.256(3) . ?
O6 C28 1.264(4) . ?
O11 C26 1.242(3) . ?
N5 C22 1.355(3) . ?
N5 C21 1.367(3) . ?
O4 C1 1.256(4) . ?
N11 C25 1.396(3) . ?
N11 C24 1.331(3) . ?
O3 C1 1.259(4) . ?
N7 C21 1.359(4) . ?
N7 C20 1.356(3) . ?
N8 C23 1.362(3) . ?
N8 C27 1.351(4) . ?
N6 C19 1.389(4) . ?
N6 C20 1.330(3) . ?
N10 C23 1.367(3) . ?
N10 C24 1.361(3) . ?
N4 H4 0.8600 . ?
N4 C22 1.380(3) . ?
N4 C18 1.372(3) . ?
N9 H9 0.8600 . ?
N9 C27 1.367(4) . ?
N9 C26 1.382(4) . ?
C23 C25 1.382(4) . ?
C25 C26 1.405(4) . ?
C21 C19 1.386(4) . ?
C18 C19 1.405(4) . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C28 C15 1.483(5) . ?
C1 C2 1.486(4) . ?
C2 C11 1.3900 . ?
C2 C8 1.3900 . ?
C2 C3 1.375(5) . ?
C2 C7 1.367(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 C5 1.3900 . ?
C10 N1 1.49(2) . ?
C5 C9 1.3900 . ?
C5 C12 1.501(5) . ?
C5 C6 1.300(7) . ?
C5 C4 1.401(8) . ?
C9 H9A 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C15 C16 1.383(6) . ?
C15 C14 1.382(6) . ?
C12 C17 1.376(8) . ?
C12 C13 1.371(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.386(7) . ?
C17 N3 1.446(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(9) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.431(10) . ?
C6 H6 0.9300 . ?
C4 N2 1.493(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
O1 H1C 0.8500 . ?
O1 H1D 0.8499 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8501 . ?

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
N5 Zn3 O2 104.44(9) 3_655 . ?
N5 Zn3 N11 124.57(10) 3_655 8_656 ?
N11 Zn3 O2 112.18(9) 8_656 . ?
O3 Zn3 O2 104.10(10) . . ?
O3 Zn3 N5 101.46(10) . 3_655 ?
O3 Zn3 N11 107.92(12) . 8_656 ?
Zn1 Zn1 Zn2 67.332(14) 5_665 . ?
O7 Zn1 Zn1 41.97(5) . 5_665 ?
O7 Zn1 Zn1 38.79(5) 5_665 5_665 ?
O7 Zn1 Zn2 37.47(6) . . ?
O7 Zn1 Zn2 100.05(5) 5_665 . ?
O7 Zn1 O7 80.76(8) . 5_665 ?
O7 Zn1 O8 92.24(8) . . ?
O7 Zn1 O8 169.78(7) 5_665 . ?
O7 Zn1 N10 130.64(10) . 5_665 ?
O5 Zn1 Zn1 105.38(7) . 5_665 ?
O5 Zn1 Zn2 80.70(6) . . ?
O5 Zn1 O7 91.44(9) . 5_665 ?
O5 Zn1 O7 113.01(9) . . ?
O5 Zn1 O8 84.42(9) . . ?
O5 Zn1 N10 115.99(10) . 5_665 ?
O8 Zn1 Zn1 133.75(6) . 5_665 ?
O8 Zn1 Zn2 70.08(5) . . ?
N10 Zn1 Zn1 124.65(7) 5_665 5_665 ?
N10 Zn1 Zn2 150.67(7) 5_665 . ?
N10 Zn1 O7 103.24(8) 5_665 5_665 ?
N10 Zn1 O8 86.97(8) 5_665 . ?
O7 Zn2 Zn1 37.80(6) . . ?
O7 Zn2 O6 107.58(9) . . ?
O6 Zn2 Zn1 72.58(6) . . ?
N8 Zn2 Zn1 127.46(7) . . ?
N8 Zn2 O7 106.06(9) . . ?
N8 Zn2 O6 101.90(10) . . ?
N6 Zn2 Zn1 106.72(7) . . ?
N6 Zn2 O7 107.99(9) . . ?
N6 Zn2 O6 108.80(11) . . ?
N6 Zn2 N8 123.56(10) . . ?
O2 Zn4 Zn4 39.68(5) 5_666 5_666 ?
O2 Zn4 Zn4 41.53(5) . 5_666 ?
O2 Zn4 O2 81.21(8) . 5_666 ?
O2 Zn4 O11 162.22(10) 5_666 8_656 ?
O2 Zn4 O11 86.46(8) . 8_656 ?
O11 Zn4 Zn4 126.80(7) 8_656 5_666 ?
O4 Zn4 Zn4 108.47(8) . 5_666 ?
O4 Zn4 O2 109.60(9) . . ?
O4 Zn4 O2 98.57(10) . 5_666 ?
O4 Zn4 O11 97.60(12) . 8_656 ?
O4 Zn4 N7 104.03(10) . 7_566 ?
N7 Zn4 Zn4 129.53(7) 7_566 5_666 ?
N7 Zn4 O2 146.03(10) 7_566 . ?
N7 Zn4 O2 98.63(9) 7_566 5_666 ?
N7 Zn4 O11 84.51(9) 7_566 8_656 ?
Zn3 O2 Zn4 106.05(10) . . ?
Zn3 O2 Zn4 116.61(10) . 5_666 ?
Zn4 O2 Zn4 98.79(8) . 5_666 ?
Zn1 O7 Zn1 99.24(8) . 5_665 ?
Zn2 O7 Zn1 104.72(10) . . ?
Zn2 O7 Zn1 116.06(9) . 5_665 ?
C28 O5 Zn1 124.7(2) . . ?
C18 O8 Zn1 153.4(2) . . ?
C28 O6 Zn2 135.4(2) . . ?
C26 O11 Zn4 152.4(2) . 8_655 ?
C22 N5 Zn3 115.65(18) . 3_645 ?
C22 N5 C21 115.4(2) . . ?
C21 N5 Zn3 128.82(19) . 3_645 ?
C1 O4 Zn4 128.7(2) . . ?
C25 N11 Zn3 128.49(19) . 8_655 ?
C24 N11 Zn3 127.33(19) . 8_655 ?
C24 N11 C25 104.1(2) . . ?
C1 O3 Zn3 132.6(2) . . ?
C21 N7 Zn4 134.19(19) . 7_565 ?
C20 N7 Zn4 121.27(19) . 7_565 ?
C20 N7 C21 104.5(2) . . ?
C23 N8 Zn2 131.46(19) . . ?
C27 N8 Zn2 112.56(18) . . ?
C27 N8 C23 115.8(2) . . ?
C19 N6 Zn2 122.62(19) . . ?
C20 N6 Zn2 131.78(19) . . ?
C20 N6 C19 103.9(2) . . ?
C23 N10 Zn1 132.12(18) . 5_665 ?
C24 N10 Zn1 123.12(18) . 5_665 ?
C24 N10 C23 104.6(2) . . ?
C22 N4 H4 116.6 . . ?
C18 N4 H4 116.6 . . ?
C18 N4 C22 126.7(2) . . ?
C27 N9 H9 116.8 . . ?
C27 N9 C26 126.4(2) . . ?
C26 N9 H9 116.8 . . ?
O9 C22 N5 120.9(2) . . ?
O9 C22 N4 118.9(2) . . ?
N5 C22 N4 120.2(2) . . ?
N8 C23 N10 126.6(2) . . ?
N8 C23 C25 124.8(2) . . ?
N10 C23 C25 108.6(2) . . ?
N11 C25 C26 131.4(3) . . ?
C23 C25 N11 108.5(2) . . ?
C23 C25 C26 120.2(2) . . ?
N5 C21 C19 124.3(3) . . ?
N7 C21 N5 127.0(2) . . ?
N7 C21 C19 108.6(2) . . ?
O10 C27 N8 120.1(3) . . ?
O10 C27 N9 119.8(3) . . ?
N8 C27 N9 120.2(2) . . ?
O8 C18 N4 120.7(2) . . ?
O8 C18 C19 127.3(3) . . ?
N4 C18 C19 112.0(2) . . ?
N11 C24 N10 114.2(2) . . ?
N11 C24 H24 122.9 . . ?
N10 C24 H24 122.9 . . ?
N6 C19 C18 130.4(3) . . ?
C21 C19 N6 108.5(2) . . ?
C21 C19 C18 121.1(3) . . ?
N7 C20 H20 122.7 . . ?
N6 C20 N7 114.5(2) . . ?
N6 C20 H20 122.7 . . ?
O11 C26 N9 119.1(3) . . ?
O11 C26 C25 128.3(3) . . ?
N9 C26 C25 112.5(2) . . ?
O5 C28 C15 117.0(3) . . ?
O6 C28 O5 125.4(3) . . ?
O6 C28 C15 117.6(3) . . ?
O4 C1 O3 124.5(3) . . ?
O4 C1 C2 118.1(3) . . ?
O3 C1 C2 117.4(3) . . ?
C11 C2 C1 120.4(3) . . ?
C11 C2 C8 120.0 . . ?
C8 C2 C1 119.6(3) . . ?
C3 C2 C1 120.7(5) . . ?
C7 C2 C1 119.7(3) . . ?
C7 C2 C3 119.5(4) . . ?
C2 C11 H11 120.0 . . ?
C2 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C5 120.0 . . ?
C11 C10 N1 115.0(7) . . ?
C5 C10 N1 124.6(7) . . ?
C10 C5 C12 120.9(3) . . ?
C9 C5 C10 120.0 . . ?
C9 C5 C12 119.1(3) . . ?
C6 C5 C12 121.2(5) . . ?
C6 C5 C4 118.0(5) . . ?
C4 C5 C12 120.2(4) . . ?
C5 C9 H9A 120.0 . . ?
C8 C9 C5 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C2 C8 H8 120.0 . . ?
C9 C8 C2 120.0 . . ?
C9 C8 H8 120.0 . . ?
C16 C15 C28 120.3(3) . . ?
C14 C15 C28 120.6(3) . . ?
C14 C15 C16 119.1(4) . . ?
C17 C12 C5 121.7(5) . . ?
C13 C12 C5 119.7(5) . . ?
C13 C12 C17 118.5(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.5(5) . . ?
C13 C14 H14 120.3 . . ?
C12 C17 C16 120.7(5) . . ?
C12 C17 N3 122.7(5) . . ?
C16 C17 N3 116.5(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(7) . . ?
C4 C3 H3 119.0 . . ?
C12 C13 C14 121.7(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C2 C7 H7 121.9 . . ?
C2 C7 C6 116.2(3) . . ?
C6 C7 H7 121.9 . . ?
C5 C6 C7 124.5(5) . . ?
C5 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
C5 C4 N2 124.1(6) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 N2 116.3(6) . . ?
C17 N3 H3A 120.0 . . ?
C17 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C4 N2 H2A 120.0 . . ?
C4 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C10 N1 H1A 120.0 . . ?
C10 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
H1C O1 H1D 109.5 . . ?
H12A O12 H12B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn3 N5 C22 O9 -1.1(4) 3_645 . . . ?
Zn3 N5 C22 N4 179.0(2) 3_645 . . . ?
Zn3 N5 C21 N7 1.1(5) 3_645 . . . ?
Zn3 N5 C21 C19 177.8(2) 3_645 . . . ?
Zn3 N11 C25 C23 178.4(2) 8_655 . . . ?
Zn3 N11 C25 C26 0.1(5) 8_655 . . . ?
Zn3 N11 C24 N10 -178.5(2) 8_655 . . . ?
Zn3 O3 C1 O4 -9.7(6) . . . . ?
Zn3 O3 C1 C2 171.2(3) . . . . ?
Zn1 O5 C28 O6 -5.0(4) . . . . ?
Zn1 O5 C28 C15 175.3(2) . . . . ?
Zn1 O8 C18 N4 160.8(3) . . . . ?
Zn1 O8 C18 C19 -19.8(7) . . . . ?
Zn1 N10 C23 N8 4.5(5) 5_665 . . . ?
Zn1 N10 C23 C25 -175.4(2) 5_665 . . . ?
Zn1 N10 C24 N11 176.5(2) 5_665 . . . ?
Zn2 O6 C28 O5 -8.1(5) . . . . ?
Zn2 O6 C28 C15 171.6(2) . . . . ?
Zn2 N8 C23 N10 3.7(5) . . . . ?
Zn2 N8 C23 C25 -176.3(2) . . . . ?
Zn2 N8 C27 O10 -1.2(4) . . . . ?
Zn2 N8 C27 N9 178.8(2) . . . . ?
Zn2 N6 C19 C21 166.3(2) . . . . ?
Zn2 N6 C19 C18 -12.8(5) . . . . ?
Zn2 N6 C20 N7 -164.4(2) . . . . ?
Zn4 O11 C26 N9 -165.0(4) 8_655 . . . ?
Zn4 O11 C26 C25 13.6(8) 8_655 . . . ?
Zn4 O4 C1 O3 -14.5(5) . . . . ?
Zn4 O4 C1 C2 164.6(3) . . . . ?
Zn4 N7 C21 N5 -1.3(5) 7_565 . . . ?
Zn4 N7 C21 C19 -178.4(2) 7_565 . . . ?
Zn4 N7 C20 N6 178.5(2) 7_565 . . . ?
O5 C28 C15 C16 176.3(4) . . . . ?
O5 C28 C15 C14 -4.1(6) . . . . ?
O8 C18 C19 N6 -3.9(6) . . . . ?
O8 C18 C19 C21 177.0(3) . . . . ?
O6 C28 C15 C16 -3.5(6) . . . . ?
O6 C28 C15 C14 176.2(4) . . . . ?
N5 C21 C19 N6 -177.2(3) . . . . ?
N5 C21 C19 C18 2.0(5) . . . . ?
O4 C1 C2 C11 19.2(8) . . . . ?
O4 C1 C2 C8 -160.1(7) . . . . ?
O4 C1 C2 C3 175.5(8) . . . . ?
O4 C1 C2 C7 -7.5(8) . . . . ?
N11 C25 C26 O11 2.8(6) . . . . ?
N11 C25 C26 N9 -178.4(3) . . . . ?
O3 C1 C2 C11 -161.7(7) . . . . ?
O3 C1 C2 C8 19.0(8) . . . . ?
O3 C1 C2 C3 -5.4(9) . . . . ?
O3 C1 C2 C7 171.7(6) . . . . ?
N7 C21 C19 N6 0.0(4) . . . . ?
N7 C21 C19 C18 179.3(3) . . . . ?
N8 C23 C25 N11 179.6(3) . . . . ?
N8 C23 C25 C26 -1.9(5) . . . . ?
N10 C23 C25 N11 -0.5(3) . . . . ?
N10 C23 C25 C26 178.0(3) . . . . ?
N4 C18 C19 N6 175.6(3) . . . . ?
N4 C18 C19 C21 -3.5(4) . . . . ?
C22 N5 C21 N7 -174.3(3) . . . . ?
C22 N5 C21 C19 2.5(4) . . . . ?
C22 N4 C18 O8 -179.7(3) . . . . ?
C22 N4 C18 C19 0.8(5) . . . . ?
C23 N8 C27 O10 -177.0(3) . . . . ?
C23 N8 C27 N9 2.9(4) . . . . ?
C23 N10 C24 N11 0.6(4) . . . . ?
C23 C25 C26 O11 -175.3(3) . . . . ?
C23 C25 C26 N9 3.4(4) . . . . ?
C25 N11 C24 N10 -0.9(4) . . . . ?
C21 N5 C22 O9 174.9(3) . . . . ?
C21 N5 C22 N4 -5.1(4) . . . . ?
C21 N7 C20 N6 -0.4(4) . . . . ?
C27 N8 C23 N10 178.6(3) . . . . ?
C27 N8 C23 C25 -1.4(4) . . . . ?
C27 N9 C26 O11 176.8(3) . . . . ?
C27 N9 C26 C25 -2.0(5) . . . . ?
C18 N4 C22 O9 -176.2(3) . . . . ?
C18 N4 C22 N5 3.7(5) . . . . ?
C24 N11 C25 C23 0.8(3) . . . . ?
C24 N11 C25 C26 -177.5(3) . . . . ?
C24 N10 C23 N8 179.9(3) . . . . ?
C24 N10 C23 C25 0.0(3) . . . . ?
C19 N6 C20 N7 0.4(4) . . . . ?
C20 N7 C21 N5 177.3(3) . . . . ?
C20 N7 C21 C19 0.2(3) . . . . ?
C20 N6 C19 C21 -0.2(3) . . . . ?
C20 N6 C19 C18 -179.4(3) . . . . ?
C26 N9 C27 O10 178.7(3) . . . . ?
C26 N9 C27 N8 -1.2(5) . . . . ?
C28 C15 C16 C17 -179.8(5) . . . . ?
C28 C15 C14 C13 -179.4(5) . . . . ?
C1 C2 C11 C10 -179.3(4) . . . . ?
C1 C2 C8 C9 179.3(4) . . . . ?
C1 C2 C3 C4 179.0(11) . . . . ?
C1 C2 C7 C6 -175.3(8) . . . . ?
C2 C11 C10 C5 0.0 . . . . ?
C2 C11 C10 N1 172.9(16) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 N2 -170.7(14) . . . . ?
C2 C7 C6 C5 -8.6(18) . . . . ?
C11 C2 C8 C9 0.0 . . . . ?
C11 C10 C5 C9 0.0 . . . . ?
C11 C10 C5 C12 177.7(4) . . . . ?
C10 C5 C9 C8 0.0 . . . . ?
C10 C5 C12 C17 56.3(9) . . . . ?
C10 C5 C12 C13 -124.8(8) . . . . ?
C5 C9 C8 C2 0.0 . . . . ?
C5 C12 C17 C16 179.8(5) . . . . ?
C5 C12 C17 N3 3.6(11) . . . . ?
C5 C12 C13 C14 -179.0(6) . . . . ?
C9 C5 C12 C17 -126.0(8) . . . . ?
C9 C5 C12 C13 52.9(9) . . . . ?
C8 C2 C11 C10 0.0 . . . . ?
C15 C16 C17 C12 -1.1(10) . . . . ?
C15 C16 C17 N3 175.3(7) . . . . ?
C15 C14 C13 C12 -0.5(10) . . . . ?
C12 C5 C9 C8 -177.7(4) . . . . ?
C12 C5 C6 C7 -178.1(10) . . . . ?
C12 C5 C4 C3 -177.6(11) . . . . ?
C12 C5 C4 N2 -7(2) . . . . ?
C16 C15 C14 C13 0.3(9) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C17 C12 C13 C14 -0.1(11) . . . . ?
C3 C2 C7 C6 1.8(15) . . . . ?
C13 C12 C17 C16 0.9(10) . . . . ?
C13 C12 C17 N3 -175.3(8) . . . . ?
C7 C2 C3 C4 1.9(18) . . . . ?
C6 C5 C12 C17 87.4(10) . . . . ?
C6 C5 C12 C13 -93.7(10) . . . . ?
C6 C5 C4 C3 -6.4(19) . . . . ?
C6 C5 C4 N2 163.8(15) . . . . ?
C4 C5 C12 C17 -101.7(10) . . . . ?
C4 C5 C12 C13 77.2(11) . . . . ?
C4 C5 C6 C7 10.8(18) . . . . ?
N1 C10 C5 C9 -172.1(17) . . . . ?
N1 C10 C5 C12 5.6(18) . . . . ?

_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 -0.881 -0.080 0.250 3638.1 908.3 ?
2 -0.620 -0.761 0.750 3638.1 910.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.004 0.355 0.250 3576 1009 ' '
2 0.004 0.145 0.750 3576 1009 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.275
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_JNU-105-(NH)2CH2
_database_code_depnum_ccdc_archive 'CCDC 2164138'
loop_
_audit_author_name
_audit_author_address
'Jia-Li Li'
;Jinan University
China
;
_audit_update_record             
;
2022-04-03 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H14 N10 O10 Zn4, 2(H2 O)'
_chemical_formula_sum            'C25 H18 N10 O12 Zn4'
_chemical_formula_weight         911.97
_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'
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'
H H 0.0000 0.0000 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.6175(6)
_cell_length_b                   19.741(2)
_cell_length_c                   32.3260(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12519.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.3960
_cell_measurement_theta_min      3.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            40469
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.654
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10391
_reflns_number_total             12424
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.400
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         12424
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1118P)²+21.0361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N36-C94
 1.45 with sigma of 0.005
 N95-C25
 1.45 with sigma of 0.005
 N95-C69
 1.48 with sigma of 0.005
 C69-N36
 1.48 with sigma of 0.005
 C12-N39
 1.45 with sigma of 0.005
 N72-C14
 1.45 with sigma of 0.005
 N39-C6
 1.48 with sigma of 0.005
 C6-N72
 1.48 with sigma of 0.005
 N36-C1AA
 2.4 with sigma of 0.01
 N36-C9
 2.4 with sigma of 0.01
 C4-N95
 2.4 with sigma of 0.01
 N95-C34
 2.4 with sigma of 0.01
 N95-N36
 2.6 with sigma of 0.01
 C69-C94
 2.6 with sigma of 0.01
 C69-C25
 2.6 with sigma of 0.01
 C6-C14
 2.6 with sigma of 0.01
 C6-C12
 2.6 with sigma of 0.01
 N39-N72
 2.6 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C2) = Uanis(C94) = Uanis(C1AA) = Uanis(C8) = Uanis(C14) = Uanis(C83) =
Uanis(N36) = Uanis(N95) = Uanis(N39) = Uanis(N72)
Uanis(C1) = Uanis(C34) = Uanis(C25) = Uanis(C85) = Uanis(C59) = Uanis(C12) =
Uanis(C32)
Uanis(C4) = Uanis(C69) = Uanis(C6)
3. Others
 Fixed Sof: C5(0.75) H5(0.75) C2AA(0.75) H2AA(0.75) C7(0.75) H7(0.75) C8(0.75)
 H8(0.75) C11(0.75) H11(0.75) C12(0.75) C14(0.75) C0AA(0.75) H0AA(0.75)
 C34(0.25) H34(0.25) C25(0.25) C85(0.25) H85(0.25) C59(0.25) H59(0.25)
 C94(0.25) C83(0.25) H83(0.25) C32(0.25) H32(0.25) C1AA(0.25) H1AA(0.25)
 C6(0.75) H6A(0.75) H6B(0.75) N36(0.25) H36(0.25) N39(0.75) H39(0.75) N95(0.25)
 H95(0.25) C69(0.25) H69A(0.25) H69B(0.25) N72(0.75) H72(0.75)
4.a Riding coordinates:
 O1(H1B), O1(H1A), O2(H2B), O2(H2A), N36(H36), N95(H95)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C69(H69A,H69B)
4.c Aromatic/amide H refined with riding coordinates:
 N00J(H00J), N00L(H00L), C00T(H00T), C00U(H00U), C5(H5), C2AA(H2AA), C7(H7),
 C8(H8), C11(H11), C0AA(H0AA), C34(H34), C85(H85), C59(H59), C83(H83), C32(H32),
  C1AA(H1AA), N39(H39), N72(H72)
4.d Fitted hexagon refined as free rotating group:
 C34(C25,C4,C85,C59,C1), C94(C9,C83,C32,C2,C1AA)
;
_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
Zn01 Zn 0.44105(2) 0.63406(2) 0.02067(2) 0.02717(14) Uani 1 1 d . . . . .
Zn02 Zn 0.46587(2) 0.57022(2) 0.48926(2) 0.02720(14) Uani 1 1 d . . . . .
Zn03 Zn 0.56369(2) 0.52903(3) 0.02503(2) 0.02821(14) Uani 1 1 d . . . . .
Zn04 Zn 0.36604(2) 0.44272(2) 0.47283(2) 0.02676(14) Uani 1 1 d . . . . .
O005 O 0.49107(12) 0.56444(12) -0.01229(9) 0.0279(5) Uani 1 1 d . . . . .
O006 O 0.43751(12) 0.47871(13) 0.51146(8) 0.0277(5) Uani 1 1 d . . . . .
O007 O 0.71846(12) 0.83269(13) 0.05916(11) 0.0387(7) Uani 1 1 d . . . . .
O008 O 0.60223(13) 0.63523(13) 0.03988(11) 0.0401(7) Uani 1 1 d . . . . .
O009 O 0.17110(13) 0.71743(14) 0.53943(11) 0.0417(7) Uani 1 1 d . . . . .
O00A O 0.53254(16) 0.52697(15) 0.08267(10) 0.0441(7) Uani 1 1 d . . . . .
O00B O 0.36558(13) 0.60530(15) 0.50801(13) 0.0521(9) Uani 1 1 d . . . . .
N00C N 0.15640(14) 0.61204(15) 0.51266(11) 0.0296(7) Uani 1 1 d . . . . .
O00D O 0.45638(16) 0.61122(19) 0.07951(10) 0.0490(8) Uani 1 1 d . . . . .
N00E N 0.49743(14) 0.83609(15) 0.00405(11) 0.0304(7) Uani 1 1 d . . . . .
N00F N 0.61438(14) 0.84389(15) 0.02988(11) 0.0297(7) Uani 1 1 d . . . . .
O00G O 0.4505(2) 0.57382(17) 0.42887(10) 0.0538(8) Uani 1 1 d . . . . .
N00H N 0.48347(14) 0.72301(16) 0.01004(12) 0.0326(7) Uani 1 1 d . . . . .
N00I N 0.27485(15) 0.48375(16) 0.48306(12) 0.0334(7) Uani 1 1 d . . . . .
N00J N 0.65810(14) 0.73612(15) 0.04817(13) 0.0361(8) Uani 1 1 d . . . . .
H00J H 0.692306 0.714046 0.057929 0.043 Uiso 1 1 calc R U . . .
N00K N 0.16029(15) 0.49674(15) 0.48561(11) 0.0313(7) Uani 1 1 d . . . . .
N00L N 0.26645(15) 0.65822(17) 0.52332(12) 0.0371(8) Uani 1 1 d . . . . .
H00L H 0.289952 0.692531 0.531399 0.045 Uiso 1 1 calc R U . . .
O00M O 0.3979(2) 0.47541(18) 0.41854(10) 0.0588(9) Uani 1 1 d . . . . .
C00N C 0.66482(16) 0.80584(18) 0.04594(13) 0.0286(8) Uani 1 1 d . . . . .
C00O C 0.54844(17) 0.73996(19) 0.02246(13) 0.0297(8) Uani 1 1 d . . . . .
C00P C 0.60213(17) 0.69835(19) 0.03633(13) 0.0308(8) Uani 1 1 d . . . . .
C00Q C 0.55671(16) 0.80928(19) 0.01915(12) 0.0272(8) Uani 1 1 d . . . . .
C00R C 0.19685(17) 0.66409(19) 0.52550(13) 0.0324(8) Uani 1 1 d . . . . .
C00S C 0.18957(18) 0.55538(17) 0.49983(12) 0.0281(7) Uani 1 1 d . . . . .
C00T C 0.45586(17) 0.7816(2) -0.00081(14) 0.0342(9) Uani 1 1 d . . . . .
H00T H 0.411627 0.785102 -0.010932 0.041 Uiso 1 1 calc R U . . .
C00U C 0.21426(17) 0.4563(2) 0.47628(14) 0.0359(10) Uani 1 1 d . . . . .
H00U H 0.209024 0.412683 0.465925 0.043 Uiso 1 1 calc R U . . .
C00V C 0.25975(18) 0.54770(18) 0.49826(13) 0.0295(8) Uani 1 1 d . . . . .
C00W C 0.30258(18) 0.60237(19) 0.50935(14) 0.0333(8) Uani 1 1 d . . . . .
C00X C 0.4902(2) 0.5675(2) 0.09919(14) 0.0388(9) Uani 1 1 d . . . . .
C00Y C 0.4270(2) 0.5280(2) 0.40612(14) 0.0419(9) Uani 1 1 d . . . . .
C5 C 0.4535(5) 0.5962(4) 0.3437(2) 0.075(3) Uani 0.75 1 d . . P A 1
H5 H 0.462352 0.632634 0.361152 0.090 Uiso 0.75 1 calc R U P A 1
C2AA C 0.4267(6) 0.4798(5) 0.3357(2) 0.085(3) Uani 0.75 1 d . . P A 1
H2AA H 0.415862 0.438423 0.347854 0.102 Uiso 0.75 1 calc R U P A 1
C7 C 0.4595(6) 0.6042(5) 0.3013(2) 0.088(3) Uani 0.75 1 d . . P A 1
H7 H 0.468803 0.646727 0.290232 0.105 Uiso 0.75 1 calc R U P A 1
C8 C 0.5149(9) 0.5159(8) 0.1669(3) 0.1203(17) Uani 0.75 1 d . . P A 1
H8 H 0.544069 0.486018 0.153402 0.144 Uiso 0.75 1 calc R U P A 1
C11 C 0.4292(7) 0.6009(6) 0.2068(3) 0.108(4) Uani 0.75 1 d . . P A 1
H11 H 0.399763 0.630790 0.220045 0.129 Uiso 0.75 1 calc R U P A 1
C12 C 0.4347(4) 0.4842(4) 0.2935(2) 0.0620(11) Uani 0.75 1 d D . P A 1
C14 C 0.5068(8) 0.5110(5) 0.2093(3) 0.1203(17) Uani 0.75 1 d D . P A 1
O1 O 0.5568(7) 0.6321(6) -0.0789(3) 0.267(7) Uani 1 1 d . U . . .
H1B H 0.536510 0.612964 -0.058858 0.321 Uiso 1 1 d R U . . .
H1A H 0.578180 0.602554 -0.092978 0.401 Uiso 1 1 d R U . . .
O2 O 0.3774(6) 0.4982(9) 0.5886(3) 0.319(9) Uani 1 1 d . U . . .
H2B H 0.395610 0.492053 0.565068 0.383 Uiso 1 1 d R U . . .
H2A H 0.365030 0.460323 0.598589 0.478 Uiso 1 1 d R U . . .
C0AA C 0.4383(6) 0.6069(6) 0.1642(3) 0.091(3) Uani 0.75 1 d . . P A 1
H0AA H 0.415524 0.640220 0.149330 0.109 Uiso 0.75 1 calc R U P A 1
C34 C 0.4854(5) 0.5784(5) 0.34403(19) 0.0620(11) Uani 0.25 1 d DG . P A 2
H34 H 0.513601 0.602564 0.361843 0.074 Uiso 0.25 1 calc R U P A 2
C25 C 0.4937(5) 0.5843(5) 0.3015(2) 0.0620(11) Uani 0.25 1 d DG . P A 2
C4 C 0.4515(5) 0.5483(4) 0.27487(13) 0.116(3) Uani 1 1 d DG . . . .
C85 C 0.4011(6) 0.5063(5) 0.29080(17) 0.0620(11) Uani 0.25 1 d G . P A 2
H85 H 0.372842 0.482108 0.272990 0.074 Uiso 0.25 1 calc R U P A 2
C59 C 0.3928(5) 0.5003(5) 0.33335(19) 0.0620(11) Uani 0.25 1 d G . P A 2
H59 H 0.359035 0.472224 0.344012 0.074 Uiso 0.25 1 calc R U P A 2
C1 C 0.4349(3) 0.5364(3) 0.35997(13) 0.0620(11) Uani 1 1 d G . . . .
C94 C 0.4334(10) 0.6065(7) 0.2080(2) 0.1203(17) Uani 0.25 1 d DG . P A 2
C9 C 0.4619(3) 0.5529(4) 0.22980(14) 0.0716(17) Uani 1 1 d DG . . . .
C83 C 0.5002(10) 0.5043(7) 0.2091(2) 0.1203(17) Uani 0.25 1 d G . P A 2
H83 H 0.519288 0.468362 0.223707 0.144 Uiso 0.25 1 calc R U P A 2
C32 C 0.5099(10) 0.5093(7) 0.1666(2) 0.0620(11) Uani 0.25 1 d G . P A 2
H32 H 0.535464 0.476716 0.152797 0.074 Uiso 0.25 1 calc R U P A 2
C2 C 0.4813(6) 0.5629(5) 0.14483(15) 0.1203(17) Uani 1 1 d G . . . .
C1AA C 0.4431(11) 0.6115(7) 0.1655(2) 0.1203(17) Uani 0.25 1 d DG . P A 2
H1AA H 0.423969 0.647443 0.150930 0.144 Uiso 0.25 1 calc R U P A 2
C6 C 0.4980(5) 0.3990(4) 0.2485(3) 0.116(3) Uani 0.75 1 d D . P A 1
H6A H 0.485428 0.369139 0.225924 0.139 Uiso 0.75 1 calc R U P A 1
H6B H 0.525862 0.373087 0.267563 0.139 Uiso 0.75 1 calc R U P A 1
N36 N 0.4119(10) 0.6652(7) 0.2311(4) 0.1203(17) Uani 0.25 1 d D . P A 2
H36 H 0.400739 0.696036 0.213554 0.144 Uiso 0.25 1 d R U P A 2
N39 N 0.4341(4) 0.4203(4) 0.2706(2) 0.1203(17) Uani 0.75 1 d D . P A 1
H39 H 0.398116 0.395473 0.269772 0.144 Uiso 0.75 1 calc R U P A 1
N95 N 0.5049(9) 0.6540(6) 0.2873(4) 0.1203(17) Uani 0.25 1 d D . P A 2
H95 H 0.519922 0.678187 0.307430 0.144 Uiso 0.25 1 d R U P A 2
C69 C 0.4516(14) 0.6944(7) 0.2659(6) 0.116(3) Uani 0.25 1 d D . P A 2
H69A H 0.473464 0.735182 0.255635 0.139 Uiso 0.25 1 calc R U P A 2
H69B H 0.419119 0.708600 0.286784 0.139 Uiso 0.25 1 calc R U P A 2
N72 N 0.5402(4) 0.4557(4) 0.2314(3) 0.1203(17) Uani 0.75 1 d D . P A 1
H72 H 0.583711 0.455639 0.234565 0.144 Uiso 0.75 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O005 1.997(3) . ?
Zn01 N00C 1.977(3) 8_655 ?
Zn01 O00D 1.978(3) . ?
Zn01 N00H 1.974(3) . ?
Zn02 Zn02 3.1562(10) 5_666 ?
Zn02 O006 2.022(3) . ?
Zn02 O006 2.127(2) 5_666 ?
Zn02 O00B 2.172(3) . ?
Zn02 N00E 2.008(3) 7_576 ?
Zn02 O00G 1.976(3) . ?
Zn03 O005 2.175(2) 5_665 ?
Zn03 O005 1.993(3) . ?
Zn03 O008 2.280(3) . ?
Zn03 O00A 1.961(3) . ?
Zn03 N00K 1.992(3) 4_565 ?
Zn04 O006 2.007(3) . ?
Zn04 N00F 1.991(3) 3_645 ?
Zn04 N00I 1.991(3) . ?
Zn04 O00M 1.972(3) . ?
O007 C00N 1.253(4) . ?
O008 C00P 1.251(5) . ?
O009 C00R 1.252(5) . ?
O00A C00X 1.270(5) . ?
O00B C00W 1.238(4) . ?
N00C C00R 1.363(5) . ?
N00C C00S 1.359(5) . ?
O00D C00X 1.261(5) . ?
N00E C00Q 1.368(4) . ?
N00E C00T 1.360(5) . ?
N00F C00N 1.346(4) . ?
N00F C00Q 1.366(4) . ?
O00G C00Y 1.253(5) . ?
N00H C00O 1.377(4) . ?
N00H C00T 1.324(5) . ?
N00I C00U 1.324(5) . ?
N00I C00V 1.387(5) . ?
N00J C00N 1.385(5) . ?
N00J C00P 1.381(4) . ?
N00K C00S 1.372(5) . ?
N00K C00U 1.360(4) . ?
N00L C00R 1.372(5) . ?
N00L C00W 1.386(5) . ?
O00M C00Y 1.251(5) . ?
C00O C00P 1.409(5) . ?
C00O C00Q 1.382(5) . ?
C00S C00V 1.386(5) . ?
C00V C00W 1.414(5) . ?
C00X C2 1.489(6) . ?
C00Y C1 1.509(6) . ?
C5 C7 1.388(10) . ?
C5 C1 1.341(10) . ?
C2AA C12 1.376(10) . ?
C2AA C1 1.375(10) . ?
C7 C4 1.404(11) . ?
C8 C14 1.384(13) . ?
C8 C2 1.343(15) . ?
C11 C0AA 1.392(11) . ?
C11 C9 1.365(12) . ?
C12 C4 1.439(10) . ?
C12 N39 1.465(5) . ?
C14 C9 1.377(12) . ?
C14 N72 1.460(5) . ?
C0AA C2 1.363(12) . ?
C34 C25 1.3900 . ?
C34 C1 1.3900 . ?
C25 C4 1.3900 . ?
C25 N95 1.466(4) . ?
C4 C85 1.3900 . ?
C4 C9 1.474(6) . ?
C85 C59 1.3900 . ?
C59 C1 1.3900 . ?
C94 C9 1.3900 . ?
C94 C1AA 1.3900 . ?
C94 N36 1.439(4) . ?
C9 C83 1.3900 . ?
C83 C32 1.3900 . ?
C32 C2 1.3900 . ?
C2 C1AA 1.3900 . ?
C6 N39 1.501(5) . ?
C6 N72 1.498(5) . ?
N36 C69 1.487(5) . ?
N95 C69 1.485(5) . ?

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
N00C Zn01 O005 104.71(12) 8_655 . ?
O00D Zn01 O005 106.35(12) . . ?
O00D Zn01 N00C 102.88(14) . 8_655 ?
N00H Zn01 O005 108.20(12) . . ?
N00H Zn01 N00C 125.49(13) . 8_655 ?
N00H Zn01 O00D 107.82(15) . . ?
O006 Zn02 Zn02 41.74(7) . 5_666 ?
O006 Zn02 Zn02 39.25(7) 5_666 5_666 ?
O006 Zn02 O006 80.99(10) . 5_666 ?
O006 Zn02 O00B 86.36(11) . . ?
O006 Zn02 O00B 162.71(13) 5_666 . ?
O00B Zn02 Zn02 127.08(10) . 5_666 ?
N00E Zn02 Zn02 128.74(9) 7_576 5_666 ?
N00E Zn02 O006 145.40(13) 7_576 . ?
N00E Zn02 O006 98.40(11) 7_576 5_666 ?
N00E Zn02 O00B 85.36(12) 7_576 . ?
O00G Zn02 Zn02 108.28(11) . 5_666 ?
O00G Zn02 O006 98.13(14) . 5_666 ?
O00G Zn02 O006 109.93(13) . . ?
O00G Zn02 O00B 97.25(16) . . ?
O00G Zn02 N00E 104.42(14) . 7_576 ?
O005 Zn03 O005 80.21(11) . 5_665 ?
O005 Zn03 O008 169.76(9) 5_665 . ?
O005 Zn03 O008 92.41(10) . . ?
O005 Zn03 N00K 131.68(13) . 4_565 ?
O00A Zn03 O005 111.07(12) . . ?
O00A Zn03 O005 90.48(12) . 5_665 ?
O00A Zn03 O008 85.55(13) . . ?
O00A Zn03 N00K 117.07(14) . 4_565 ?
N00K Zn03 O005 102.74(11) 4_565 5_665 ?
N00K Zn03 O008 87.46(11) 4_565 . ?
N00F Zn04 O006 103.85(12) 3_645 . ?
N00F Zn04 N00I 125.41(13) 3_645 . ?
N00I Zn04 O006 112.35(12) . . ?
O00M Zn04 O006 102.49(13) . . ?
O00M Zn04 N00F 102.74(15) . 3_645 ?
O00M Zn04 N00I 107.43(17) . . ?
Zn01 O005 Zn03 116.25(12) . 5_665 ?
Zn03 O005 Zn01 105.65(13) . . ?
Zn03 O005 Zn03 99.80(11) . 5_665 ?
Zn02 O006 Zn02 99.01(10) . 5_666 ?
Zn04 O006 Zn02 117.06(12) . 5_666 ?
Zn04 O006 Zn02 106.72(12) . . ?
C00P O008 Zn03 153.6(3) . . ?
C00X O00A Zn03 126.2(3) . . ?
C00W O00B Zn02 154.0(3) . . ?
C00R N00C Zn01 110.9(2) . 8_656 ?
C00S N00C Zn01 133.1(2) . 8_656 ?
C00S N00C C00R 115.8(3) . . ?
C00X O00D Zn01 136.1(3) . . ?
C00Q N00E Zn02 134.7(3) . 7_575 ?
C00T N00E Zn02 121.1(2) . 7_575 ?
C00T N00E C00Q 104.2(3) . . ?
C00N N00F Zn04 115.0(2) . 3_655 ?
C00N N00F C00Q 115.3(3) . . ?
C00Q N00F Zn04 129.7(2) . 3_655 ?
C00Y O00G Zn02 127.6(3) . . ?
C00O N00H Zn01 123.8(3) . . ?
C00T N00H Zn01 130.6(2) . . ?
C00T N00H C00O 104.1(3) . . ?
C00U N00I Zn04 127.8(3) . . ?
C00U N00I C00V 103.8(3) . . ?
C00V N00I Zn04 128.4(2) . . ?
C00P N00J C00N 126.7(3) . . ?
C00S N00K Zn03 132.2(2) . 4_465 ?
C00U N00K Zn03 123.6(2) . 4_465 ?
C00U N00K C00S 104.1(3) . . ?
C00R N00L C00W 126.3(3) . . ?
C00Y O00M Zn04 134.6(3) . . ?
O007 C00N N00F 120.8(3) . . ?
O007 C00N N00J 118.9(3) . . ?
N00F C00N N00J 120.3(3) . . ?
N00H C00O C00P 130.0(3) . . ?
N00H C00O C00Q 109.1(3) . . ?
C00Q C00O C00P 120.9(3) . . ?
O008 C00P N00J 120.7(3) . . ?
O008 C00P C00O 127.7(3) . . ?
N00J C00P C00O 111.6(3) . . ?
N00E C00Q C00O 108.1(3) . . ?
N00F C00Q N00E 127.0(3) . . ?
N00F C00Q C00O 124.9(3) . . ?
O009 C00R N00C 120.6(3) . . ?
O009 C00R N00L 119.4(3) . . ?
N00C C00R N00L 120.0(3) . . ?
N00C C00S N00K 126.6(3) . . ?
N00C C00S C00V 125.2(3) . . ?
N00K C00S C00V 108.1(3) . . ?
N00H C00T N00E 114.5(3) . . ?
N00I C00U N00K 115.0(3) . . ?
N00I C00V C00W 131.1(3) . . ?
C00S C00V N00I 109.0(3) . . ?
C00S C00V C00W 119.8(3) . . ?
O00B C00W N00L 119.0(4) . . ?
O00B C00W C00V 128.3(4) . . ?
N00L C00W C00V 112.7(3) . . ?
O00A C00X C2 117.1(5) . . ?
O00D C00X O00A 124.3(4) . . ?
O00D C00X C2 118.7(5) . . ?
O00G C00Y C1 117.6(4) . . ?
O00M C00Y O00G 125.3(4) . . ?
O00M C00Y C1 117.1(4) . . ?
C1 C5 C7 120.7(7) . . ?
C12 C2AA C1 120.0(7) . . ?
C5 C7 C4 120.1(7) . . ?
C2 C8 C14 121.2(11) . . ?
C9 C11 C0AA 122.5(8) . . ?
C2AA C12 C4 119.9(6) . . ?
C2AA C12 N39 116.5(7) . . ?
C4 C12 N39 123.1(6) . . ?
C8 C14 C9 120.5(9) . . ?
C8 C14 N72 119.0(10) . . ?
C9 C14 N72 120.0(8) . . ?
C2 C0AA C11 118.7(8) . . ?
C25 C34 C1 120.0 . . ?
C34 C25 N95 114.0(6) . . ?
C4 C25 C34 120.0 . . ?
C4 C25 N95 112.1(5) . . ?
C7 C4 C9 122.4(7) . . ?
C12 C4 C7 117.5(5) . . ?
C12 C4 C9 120.1(6) . . ?
C25 C4 C85 120.0 . . ?
C25 C4 C9 119.8(6) . . ?
C85 C4 C9 120.2(6) . . ?
C59 C85 C4 120.0 . . ?
C85 C59 C1 120.0 . . ?
C5 C1 C00Y 120.7(5) . . ?
C5 C1 C2AA 121.6(6) . . ?
C2AA C1 C00Y 117.5(5) . . ?
C34 C1 C00Y 120.3(4) . . ?
C59 C1 C00Y 119.6(4) . . ?
C59 C1 C34 120.0 . . ?
C9 C94 C1AA 120.0 . . ?
C9 C94 N36 117.9(5) . . ?
C1AA C94 N36 119.6(6) . . ?
C11 C9 C4 121.1(7) . . ?
C14 C9 C11 117.1(7) . . ?
C14 C9 C4 121.8(7) . . ?
C94 C9 C4 119.5(6) . . ?
C94 C9 C83 120.0 . . ?
C83 C9 C4 120.5(6) . . ?
C32 C83 C9 120.0 . . ?
C83 C32 C2 120.0 . . ?
C8 C2 C00X 120.7(8) . . ?
C8 C2 C0AA 120.0(8) . . ?
C0AA C2 C00X 119.3(7) . . ?
C32 C2 C00X 120.1(6) . . ?
C1AA C2 C00X 119.9(6) . . ?
C1AA C2 C32 120.0 . . ?
C2 C1AA C94 120.0 . . ?
N39 C6 N72 115.3(5) . . ?
C94 N36 C69 123.4(8) . . ?
C12 N39 C6 118.4(6) . . ?
C25 N95 C69 122.9(8) . . ?
N95 C69 N36 120.8(7) . . ?
C14 N72 C6 119.5(7) . . ?

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
Zn01 N00C C00R O009 -1.2(5) 8_656 . . . ?
Zn01 N00C C00R N00L 178.7(3) 8_656 . . . ?
Zn01 N00C C00S N00K 5.1(7) 8_656 . . . ?
Zn01 N00C C00S C00V -176.1(3) 8_656 . . . ?
Zn01 O00D C00X O00A 7.9(7) . . . . ?
Zn01 O00D C00X C2 -173.0(6) . . . . ?
Zn01 N00H C00O C00P 14.7(6) . . . . ?
Zn01 N00H C00O C00Q -166.0(3) . . . . ?
Zn01 N00H C00T N00E 165.0(3) . . . . ?
Zn02 O00B C00W N00L -166.2(6) . . . . ?
Zn02 O00B C00W C00V 13.9(12) . . . . ?
Zn02 N00E C00Q N00F 1.9(7) 7_575 . . . ?
Zn02 N00E C00Q C00O -178.9(3) 7_575 . . . ?
Zn02 N00E C00T N00H 179.8(3) 7_575 . . . ?
Zn02 O00G C00Y O00M 13.1(8) . . . . ?
Zn02 O00G C00Y C1 -166.2(4) . . . . ?
Zn03 O008 C00P N00J -160.8(4) . . . . ?
Zn03 O008 C00P C00O 22.0(10) . . . . ?
Zn03 O00A C00X O00D 7.7(6) . . . . ?
Zn03 O00A C00X C2 -171.4(6) . . . . ?
Zn03 N00K C00S N00C 3.7(6) 4_465 . . . ?
Zn03 N00K C00S C00V -175.3(3) 4_465 . . . ?
Zn03 N00K C00U N00I 175.7(3) 4_465 . . . ?
Zn04 N00F C00N O007 2.3(5) 3_655 . . . ?
Zn04 N00F C00N N00J -177.8(3) 3_655 . . . ?
Zn04 N00F C00Q N00E -0.8(6) 3_655 . . . ?
Zn04 N00F C00Q C00O -179.8(3) 3_655 . . . ?
Zn04 N00I C00U N00K -179.0(3) . . . . ?
Zn04 N00I C00V C00S 179.1(3) . . . . ?
Zn04 N00I C00V C00W 2.6(7) . . . . ?
Zn04 O00M C00Y O00G 8.0(8) . . . . ?
Zn04 O00M C00Y C1 -172.7(4) . . . . ?
O00A C00X C2 C8 -2.7(17) . . . . ?
O00A C00X C2 C0AA 177.6(11) . . . . ?
O00A C00X C2 C32 -10.3(14) . . . . ?
O00A C00X C2 C1AA 171.2(11) . . . . ?
N00C C00S C00V N00I -179.1(4) . . . . ?
N00C C00S C00V C00W -2.1(7) . . . . ?
O00D C00X C2 C8 178.2(13) . . . . ?
O00D C00X C2 C0AA -1.5(15) . . . . ?
O00D C00X C2 C32 170.6(12) . . . . ?
O00D C00X C2 C1AA -7.9(13) . . . . ?
O00G C00Y C1 C5 -13.4(9) . . . . ?
O00G C00Y C1 C2AA 162.6(7) . . . . ?
O00G C00Y C1 C34 22.1(8) . . . . ?
O00G C00Y C1 C59 -159.8(7) . . . . ?
N00H C00O C00P O008 1.0(8) . . . . ?
N00H C00O C00P N00J -176.4(4) . . . . ?
N00H C00O C00Q N00E -0.9(5) . . . . ?
N00H C00O C00Q N00F 178.2(4) . . . . ?
N00I C00V C00W O00B -0.2(8) . . . . ?
N00I C00V C00W N00L 179.9(4) . . . . ?
N00K C00S C00V N00I -0.2(5) . . . . ?
N00K C00S C00V C00W 176.9(4) . . . . ?
O00M C00Y C1 C5 167.3(7) . . . . ?
O00M C00Y C1 C2AA -16.8(9) . . . . ?
O00M C00Y C1 C34 -157.3(7) . . . . ?
O00M C00Y C1 C59 20.8(8) . . . . ?
C00N N00F C00Q N00E 176.8(4) . . . . ?
C00N N00F C00Q C00O -2.2(6) . . . . ?
C00N N00J C00P O008 180.0(4) . . . . ?
C00N N00J C00P C00O -2.4(6) . . . . ?
C00O N00H C00T N00E -0.9(5) . . . . ?
C00P N00J C00N O007 177.9(4) . . . . ?
C00P N00J C00N N00F -2.0(7) . . . . ?
C00P C00O C00Q N00E 178.4(4) . . . . ?
C00P C00O C00Q N00F -2.4(6) . . . . ?
C00Q N00E C00T N00H 0.3(5) . . . . ?
C00Q N00F C00N O007 -175.7(4) . . . . ?
C00Q N00F C00N N00J 4.2(6) . . . . ?
C00Q C00O C00P O008 -178.2(4) . . . . ?
C00Q C00O C00P N00J 4.4(6) . . . . ?
C00R N00C C00S N00K 180.0(4) . . . . ?
C00R N00C C00S C00V -1.2(6) . . . . ?
C00R N00L C00W O00B 177.8(4) . . . . ?
C00R N00L C00W C00V -2.3(6) . . . . ?
C00S N00C C00R O009 -177.2(4) . . . . ?
C00S N00C C00R N00L 2.7(6) . . . . ?
C00S N00K C00U N00I -0.3(5) . . . . ?
C00S C00V C00W O00B -176.5(5) . . . . ?
C00S C00V C00W N00L 3.6(6) . . . . ?
C00T N00E C00Q N00F -178.8(4) . . . . ?
C00T N00E C00Q C00O 0.4(5) . . . . ?
C00T N00H C00O C00P -178.2(4) . . . . ?
C00T N00H C00O C00Q 1.1(5) . . . . ?
C00U N00I C00V C00S 0.0(5) . . . . ?
C00U N00I C00V C00W -176.6(5) . . . . ?
C00U N00K C00S N00C 179.2(4) . . . . ?
C00U N00K C00S C00V 0.2(5) . . . . ?
C00V N00I C00U N00K 0.2(5) . . . . ?
C00W N00L C00R O009 178.9(4) . . . . ?
C00W N00L C00R N00C -0.9(7) . . . . ?
C00X C2 C1AA C94 178.5(9) . . . . ?
C5 C7 C4 C12 2.2(16) . . . . ?
C5 C7 C4 C9 -175.7(10) . . . . ?
C2AA C12 C4 C7 0.3(14) . . . . ?
C2AA C12 C4 C9 178.3(9) . . . . ?
C2AA C12 N39 C6 -115.2(10) . . . . ?
C7 C5 C1 C00Y -178.7(9) . . . . ?
C7 C5 C1 C2AA 5.4(15) . . . . ?
C7 C4 C9 C11 -52.6(15) . . . . ?
C7 C4 C9 C14 124.9(13) . . . . ?
C8 C14 C9 C11 -3(2) . . . . ?
C8 C14 C9 C4 179.1(12) . . . . ?
C8 C14 N72 C6 -108.5(14) . . . . ?
C11 C0AA C2 C00X 178.4(10) . . . . ?
C11 C0AA C2 C8 -1(2) . . . . ?
C12 C2AA C1 C00Y -178.8(8) . . . . ?
C12 C2AA C1 C5 -2.9(15) . . . . ?
C12 C4 C9 C11 129.6(12) . . . . ?
C12 C4 C9 C14 -53.0(14) . . . . ?
C14 C8 C2 C00X -179.8(12) . . . . ?
C14 C8 C2 C0AA 0(3) . . . . ?
C0AA C11 C9 C14 2.1(19) . . . . ?
C0AA C11 C9 C4 179.6(11) . . . . ?
C34 C25 C4 C85 0.0 . . . . ?
C34 C25 C4 C9 -177.9(7) . . . . ?
C34 C25 N95 C69 -105.3(13) . . . . ?
C25 C34 C1 C00Y 178.1(5) . . . . ?
C25 C34 C1 C59 0.0 . . . . ?
C25 C4 C85 C59 0.0 . . . . ?
C25 C4 C9 C94 -83.8(14) . . . . ?
C25 C4 C9 C83 96.0(13) . . . . ?
C25 N95 C69 N36 -48(3) . . . . ?
C4 C12 N39 C6 56.6(12) . . . . ?
C4 C25 N95 C69 35.2(15) . . . . ?
C4 C85 C59 C1 0.0 . . . . ?
C4 C9 C83 C32 -179.8(7) . . . . ?
C85 C4 C9 C94 98.3(13) . . . . ?
C85 C4 C9 C83 -81.9(13) . . . . ?
C85 C59 C1 C00Y -178.1(5) . . . . ?
C85 C59 C1 C34 0.0 . . . . ?
C1 C5 C7 C4 -5.1(17) . . . . ?
C1 C2AA C12 C4 0.0(15) . . . . ?
C1 C2AA C12 N39 172.1(8) . . . . ?
C1 C34 C25 C4 0.0 . . . . ?
C1 C34 C25 N95 137.1(10) . . . . ?
C94 C9 C83 C32 0.0 . . . . ?
C94 N36 C69 N95 -18(3) . . . . ?
C9 C11 C0AA C2 0(2) . . . . ?
C9 C14 N72 C6 64.1(15) . . . . ?
C9 C4 C85 C59 177.9(7) . . . . ?
C9 C94 C1AA C2 0.0 . . . . ?
C9 C94 N36 C69 41(2) . . . . ?
C9 C83 C32 C2 0.0 . . . . ?
C83 C32 C2 C00X -178.5(9) . . . . ?
C83 C32 C2 C1AA 0.0 . . . . ?
C32 C2 C1AA C94 0.0 . . . . ?
C2 C8 C14 C9 3(3) . . . . ?
C2 C8 C14 N72 175.1(16) . . . . ?
C1AA C94 C9 C4 179.8(7) . . . . ?
C1AA C94 C9 C83 0.0 . . . . ?
C1AA C94 N36 C69 -121.3(17) . . . . ?
N36 C94 C9 C4 18(2) . . . . ?
N36 C94 C9 C83 -162.1(19) . . . . ?
N36 C94 C1AA C2 161.8(19) . . . . ?
N39 C12 C4 C7 -171.3(9) . . . . ?
N39 C12 C4 C9 6.7(13) . . . . ?
N39 C6 N72 C14 -44.5(13) . . . . ?
N95 C25 C4 C85 -137.8(10) . . . . ?
N95 C25 C4 C9 44.2(12) . . . . ?
N72 C14 C9 C11 -175.9(12) . . . . ?
N72 C14 C9 C4 6.5(18) . . . . ?
N72 C6 N39 C12 -33.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
