# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ZCH-Zn
_database_code_depnum_ccdc_archive 'CCDC 2268979'
loop_
_audit_author_name
_audit_author_address
'Shengrun Zheng'
;South China Normal University
China
;
_audit_update_record             
;
2023-10-29 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H52 N9 O14 Zn3'
_chemical_formula_sum            'C84 H55 N9 O14 Zn3'
_chemical_formula_weight         1610.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.0771(8)
_cell_length_b                   19.1339(8)
_cell_length_c                   24.4666(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.185(5)
_cell_angle_gamma                90
_cell_volume                     8396.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.0990
_cell_measurement_theta_min      4.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.858
_exptl_transmission_factor_min   0.744
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.730
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9256
_reflns_number_total             16613
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         16613
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      0.963
_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)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C70-C69 \\sim C70A-C69
 with sigma of 0.02
 C71-C70 \\sim C71A-C70A
 with sigma of 0.02
 C72-C71 \\sim C72-C71A
 with sigma of 0.02
 C74-C69 \\sim C74A-C69
 with sigma of 0.02
 C73A-C72 \\sim C73-C72
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C70: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C70A \\sim C71A \\sim C73A \\sim C74A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C70) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C73A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C71A) \\sim Ueq, Uanis(C70A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C70A)=Sof(H70A)=Sof(C74A)=Sof(H74A)=Sof(C73A)=Sof(H73A)=Sof(C71A)=
 Sof(H71A)=1-FVAR(1)
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C39(H39), C42(H42),
 C43(H43), C45(H45), C46(H46), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C59(H59), C60(H60), C62(H62), C63(H63), C65(H65),
 C67(H67), C70(H70), C71(H71), C73(H73), C74(H74), C77(H77), C78(H78), C80(H80),
  C81(H81), C82(H82), C83(H83), C84(H84), C266(H266), N7(H7A), C70A(H70A),
 C74A(H74A), C73A(H73A), C71A(H71A)
;
_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 0.65304(3) 0.59526(3) 0.12612(3) 0.0537(2) Uani 1 1 d . . . . .
Zn2 Zn 0.71970(4) 0.43409(3) 0.18321(4) 0.0596(2) Uani 1 1 d . . . . .
Zn3 Zn 1.43314(4) 1.19199(4) 0.46028(5) 0.0824(3) Uani 1 1 d . . . . .
C1 C 1.1896(4) 0.8595(3) 0.5288(3) 0.0733(16) Uani 1 1 d . . . . .
C2 C 1.1913(3) 0.8078(3) 0.4836(2) 0.0605(13) Uani 1 1 d . . . . .
C3 C 1.1300(3) 0.7649(3) 0.4683(2) 0.0630(14) Uani 1 1 d . . . . .
H3 H 1.085655 0.773215 0.482727 0.076 Uiso 1 1 calc R U . . .
C4 C 1.1339(3) 0.7096(3) 0.4315(2) 0.0629(14) Uani 1 1 d . . . . .
H4 H 1.092586 0.681161 0.422015 0.075 Uiso 1 1 calc R U . . .
C5 C 1.2001(3) 0.6970(3) 0.4090(2) 0.0563(12) Uani 1 1 d . . . . .
C6 C 1.2591(3) 0.7433(3) 0.4220(2) 0.0584(12) Uani 1 1 d . . . . .
H6 H 1.302456 0.737796 0.405583 0.070 Uiso 1 1 calc R U . . .
C7 C 1.2544(3) 0.7971(3) 0.4587(3) 0.0655(14) Uani 1 1 d . . . . .
H7 H 1.294838 0.826966 0.466840 0.079 Uiso 1 1 calc R U . . .
C8 C 1.2064(3) 0.6341(3) 0.3745(2) 0.0556(12) Uani 1 1 d . . . . .
C9 C 1.2754(3) 0.6064(3) 0.3658(2) 0.0595(13) Uani 1 1 d . . . . .
H9 H 1.319080 0.627896 0.381541 0.071 Uiso 1 1 calc R U . . .
C10 C 1.2792(3) 0.5473(3) 0.3340(2) 0.0603(13) Uani 1 1 d . . . . .
C11 C 1.2123(3) 0.5162(3) 0.3120(2) 0.0611(13) Uani 1 1 d . . . . .
H11 H 1.212510 0.476536 0.289993 0.073 Uiso 1 1 calc R U . . .
C12 C 1.1452(3) 0.5453(3) 0.3233(2) 0.0567(12) Uani 1 1 d . . . . .
C13 C 1.0723(3) 0.5137(3) 0.3024(2) 0.0554(12) Uani 1 1 d . . . . .
C14 C 1.0120(3) 0.5578(3) 0.2878(2) 0.0608(13) Uani 1 1 d . . . . .
H14 H 1.017460 0.605859 0.292536 0.073 Uiso 1 1 calc R U . . .
C15 C 0.9437(3) 0.5301(3) 0.2662(3) 0.0629(14) Uani 1 1 d . . . . .
H15 H 0.904045 0.559643 0.254540 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9346(3) 0.4586(3) 0.2620(3) 0.0631(14) Uani 1 1 d . . . . .
C17 C 0.9934(3) 0.4143(3) 0.2787(3) 0.0646(14) Uani 1 1 d . . . . .
H17 H 0.986612 0.366120 0.277360 0.078 Uiso 1 1 calc R U . . .
C18 C 1.0621(3) 0.4420(3) 0.2975(2) 0.0599(13) Uani 1 1 d . . . . .
H18 H 1.102366 0.412276 0.307028 0.072 Uiso 1 1 calc R U . . .
C19 C 0.8592(3) 0.4298(3) 0.2393(3) 0.0700(16) Uani 1 1 d . . . . .
C20 C 1.3518(3) 0.5188(3) 0.3232(2) 0.0613(13) Uani 1 1 d . . . . .
C21 C 1.3637(3) 0.4957(3) 0.2721(3) 0.0637(14) Uani 1 1 d . . . . .
H21 H 1.324088 0.495651 0.243926 0.076 Uiso 1 1 calc R U . . .
C22 C 1.4325(3) 0.4723(3) 0.2611(2) 0.0636(14) Uani 1 1 d . . . . .
H22 H 1.439736 0.458238 0.225805 0.076 Uiso 1 1 calc R U . . .
C23 C 1.4907(3) 0.4703(3) 0.3037(2) 0.0594(13) Uani 1 1 d . . . . .
C24 C 1.4803(3) 0.4908(4) 0.3559(3) 0.087(2) Uani 1 1 d . . . . .
H24 H 1.519678 0.489246 0.384188 0.105 Uiso 1 1 calc R U . . .
C25 C 1.4107(3) 0.5139(4) 0.3662(3) 0.084(2) Uani 1 1 d . . . . .
H25 H 1.403039 0.526183 0.401875 0.100 Uiso 1 1 calc R U . . .
C27 C 1.6204(4) 0.4250(5) 0.3289(3) 0.107(3) Uani 1 1 d . . . . .
H27 H 1.618502 0.415286 0.365907 0.129 Uiso 1 1 calc R U . . .
C28 C 1.6799(4) 0.4165(5) 0.3009(3) 0.103(3) Uani 1 1 d . . . . .
H28 H 1.726593 0.400207 0.315640 0.124 Uiso 1 1 calc R U . . .
C29 C 1.5062(3) 0.6012(3) 0.1509(3) 0.0614(14) Uani 1 1 d . . . . .
C30 C 1.4451(3) 0.6370(3) 0.1761(2) 0.0585(13) Uani 1 1 d . . . . .
C31 C 1.4605(3) 0.6908(4) 0.2127(3) 0.089(2) Uani 1 1 d . . . . .
H31 H 1.509644 0.704302 0.223264 0.106 Uiso 1 1 calc R U . . .
C32 C 1.4027(3) 0.7253(4) 0.2341(3) 0.094(3) Uani 1 1 d . . . . .
H32 H 1.414056 0.762993 0.257688 0.113 Uiso 1 1 calc R U . . .
C33 C 1.3295(3) 0.7057(3) 0.2215(3) 0.0613(14) Uani 1 1 d . . . . .
C34 C 1.3156(3) 0.6518(3) 0.1846(3) 0.0747(18) Uani 1 1 d . . . . .
H34 H 1.266536 0.638080 0.173959 0.090 Uiso 1 1 calc R U . . .
C35 C 1.3714(3) 0.6179(3) 0.1631(3) 0.0692(16) Uani 1 1 d . . . . .
H35 H 1.359556 0.580746 0.139040 0.083 Uiso 1 1 calc R U . . .
C36 C 1.2707(3) 0.7448(3) 0.2455(2) 0.0567(12) Uani 1 1 d . . . . .
C37 C 1.1962(3) 0.7245(3) 0.2366(2) 0.0584(13) Uani 1 1 d . . . . .
H37 H 1.182012 0.684881 0.215858 0.070 Uiso 1 1 calc R U . . .
C38 C 1.1432(3) 0.7644(3) 0.2592(2) 0.0591(13) Uani 1 1 d . . . . .
C39 C 1.1676(3) 0.8215(3) 0.2909(2) 0.0563(12) Uani 1 1 d . . . . .
H39 H 1.133538 0.848428 0.307217 0.068 Uiso 1 1 calc R U . . .
C40 C 1.2429(3) 0.8388(3) 0.2986(2) 0.0558(12) Uani 1 1 d . . . . .
C41 C 1.2718(3) 0.9007(3) 0.3312(2) 0.0555(12) Uani 1 1 d . . . . .
C42 C 1.3389(3) 0.9305(3) 0.3211(3) 0.0685(15) Uani 1 1 d . . . . .
H42 H 1.365911 0.910574 0.295137 0.082 Uiso 1 1 calc R U . . .
C43 C 1.3657(3) 0.9896(3) 0.3493(3) 0.0757(17) Uani 1 1 d . . . . .
H43 H 1.409551 1.010153 0.340915 0.091 Uiso 1 1 calc R U . . .
C44 C 1.3287(3) 1.0186(3) 0.3894(3) 0.0660(15) Uani 1 1 d . . . . .
C45 C 1.2614(3) 0.9891(3) 0.3995(3) 0.0644(14) Uani 1 1 d . . . . .
H45 H 1.235254 1.008572 0.426194 0.077 Uiso 1 1 calc R U . . .
C46 C 1.2327(3) 0.9310(3) 0.3703(2) 0.0576(13) Uani 1 1 d . . . . .
H46 H 1.187132 0.912308 0.376926 0.069 Uiso 1 1 calc R U . . .
C47 C 1.3581(4) 1.0814(3) 0.4223(3) 0.0796(18) Uani 1 1 d . . . . .
C48 C 1.0626(3) 0.7471(3) 0.2459(3) 0.0590(13) Uani 1 1 d . . . . .
C49 C 1.0117(3) 0.7676(3) 0.2816(3) 0.0766(18) Uani 1 1 d . . . . .
H49 H 1.028108 0.790892 0.314237 0.092 Uiso 1 1 calc R U . . .
C50 C 0.9371(3) 0.7528(3) 0.2678(3) 0.0776(19) Uani 1 1 d . . . . .
H50 H 0.903301 0.767279 0.291216 0.093 Uiso 1 1 calc R U . . .
C51 C 0.9116(3) 0.7179(3) 0.2214(3) 0.0589(13) Uani 1 1 d . . . . .
C52 C 0.9605(3) 0.6967(3) 0.1856(2) 0.0606(13) Uani 1 1 d . . . . .
H52 H 0.943469 0.672543 0.153460 0.073 Uiso 1 1 calc R U . . .
C53 C 1.0350(3) 0.7120(3) 0.1985(3) 0.0641(14) Uani 1 1 d . . . . .
H53 H 1.067966 0.698225 0.174278 0.077 Uiso 1 1 calc R U . . .
C54 C 0.8016(3) 0.6523(3) 0.1765(2) 0.0581(13) Uani 1 1 d . . . . .
H54 H 0.828421 0.618890 0.159585 0.070 Uiso 1 1 calc R U . . .
C55 C 0.7757(3) 0.7434(3) 0.2242(3) 0.0703(17) Uani 1 1 d . . . . .
H55 H 0.779783 0.783384 0.245942 0.084 Uiso 1 1 calc R U . . .
C56 C 0.7115(3) 0.7118(3) 0.2012(3) 0.0707(17) Uani 1 1 d . . . . .
H56 H 0.663473 0.726908 0.204917 0.085 Uiso 1 1 calc R U . . .
C58 C 0.8794(3) -0.1827(3) 0.0404(2) 0.0568(13) Uani 1 1 d . . . . .
C59 C 0.8625(3) -0.1171(3) 0.0172(2) 0.0613(13) Uani 1 1 d . . . . .
H59 H 0.896149 -0.095179 -0.003004 0.074 Uiso 1 1 calc R U . . .
C60 C 0.7956(3) -0.0843(3) 0.0242(2) 0.0582(13) Uani 1 1 d . . . . .
H60 H 0.785215 -0.040345 0.008937 0.070 Uiso 1 1 calc R U . . .
C61 C 0.7440(3) -0.1165(2) 0.0537(2) 0.0524(11) Uani 1 1 d . . . . .
C62 C 0.7602(3) -0.1834(2) 0.0747(2) 0.0547(12) Uani 1 1 d . . . . .
H62 H 0.725415 -0.206738 0.092901 0.066 Uiso 1 1 calc R U . . .
C63 C 0.8274(3) -0.2153(3) 0.0687(2) 0.0579(13) Uani 1 1 d . . . . .
H63 H 0.837672 -0.259352 0.083873 0.070 Uiso 1 1 calc R U . . .
C64 C 0.6750(3) -0.0794(3) 0.0620(2) 0.0564(12) Uani 1 1 d . . . . .
C65 C 0.6057(3) -0.1133(3) 0.0632(2) 0.0579(13) Uani 1 1 d . . . . .
H65 H 0.602260 -0.161400 0.058269 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5428(3) -0.0750(3) 0.0717(2) 0.0578(12) Uani 1 1 d . . . . .
C67 C 0.5531(3) -0.0036(3) 0.0806(3) 0.0645(14) Uani 1 1 d . . . . .
H67 H 0.512745 0.023963 0.087309 0.077 Uiso 1 1 calc R U . . .
C68 C 0.6215(3) 0.0269(3) 0.0798(3) 0.0642(14) Uani 1 1 d . . . . .
C69 C 0.6314(3) 0.1038(3) 0.0880(3) 0.0679(15) Uani 1 1 d D . . . .
C70 C 0.6978(4) 0.1300(4) 0.1199(4) 0.072(3) Uani 0.724(10) 1 d D U P A 1
H70 H 0.735167 0.099277 0.134236 0.087 Uiso 0.724(10) 1 calc R U P A 1
C71 C 0.7058(4) 0.2012(4) 0.1291(4) 0.069(3) Uani 0.724(10) 1 d D . P A 1
H71 H 0.748442 0.218960 0.149595 0.082 Uiso 0.724(10) 1 calc R U P A 1
C72 C 0.6479(4) 0.2462(3) 0.1068(3) 0.0737(17) Uani 1 1 d D . . . .
C73 C 0.5850(5) 0.2209(5) 0.0769(5) 0.070(3) Uani 0.724(10) 1 d D . P A 1
H73 H 0.547253 0.251198 0.062459 0.084 Uiso 0.724(10) 1 calc R U P A 1
C74 C 0.5779(5) 0.1500(4) 0.0685(5) 0.065(2) Uani 0.724(10) 1 d D . P A 1
H74 H 0.534462 0.133165 0.048398 0.078 Uiso 0.724(10) 1 calc R U P A 1
C75 C 0.6555(4) 0.3228(3) 0.1229(3) 0.0764(18) Uani 1 1 d . . . . .
C76 C 0.4684(3) -0.1060(3) 0.0724(3) 0.0613(13) Uani 1 1 d . . . . .
C77 C 0.4044(3) -0.0642(3) 0.0588(3) 0.0673(15) Uani 1 1 d . . . . .
H77 H 0.410117 -0.018471 0.047068 0.081 Uiso 1 1 calc R U . . .
C78 C 0.3350(3) -0.0888(3) 0.0622(3) 0.0736(17) Uani 1 1 d . . . . .
H78 H 0.293773 -0.060012 0.053636 0.088 Uiso 1 1 calc R U . . .
C79 C 0.3255(3) -0.1579(3) 0.0788(3) 0.0703(16) Uani 1 1 d . . . . .
C80 C 0.3859(3) -0.2011(3) 0.0898(3) 0.0768(19) Uani 1 1 d . . . . .
H80 H 0.379290 -0.247333 0.099874 0.092 Uiso 1 1 calc R U . . .
C81 C 0.4570(3) -0.1757(3) 0.0860(3) 0.0710(17) Uani 1 1 d . . . . .
H81 H 0.497722 -0.205609 0.092664 0.085 Uiso 1 1 calc R U . . .
C82 C 0.2165(3) -0.2392(3) 0.0624(3) 0.0783(19) Uani 1 1 d . . . . .
H82 H 0.239462 -0.274162 0.044174 0.094 Uiso 1 1 calc R U . . .
C83 C 0.1985(4) -0.1437(4) 0.1082(4) 0.094(2) Uani 1 1 d . . . . .
H83 H 0.205595 -0.101174 0.126512 0.113 Uiso 1 1 calc R U . . .
C84 C 0.1348(3) -0.1816(4) 0.1002(3) 0.086(2) Uani 1 1 d . . . . .
H84 H 0.090068 -0.169455 0.112815 0.103 Uiso 1 1 calc R U . . .
C266 C 1.5888(3) 0.4551(3) 0.2426(3) 0.0633(14) Uani 1 1 d . . . . .
H266 H 1.560523 0.469526 0.210153 0.076 Uiso 1 1 calc R U . . .
N1 N 1.1418(2) 0.6031(2) 0.35333(19) 0.0566(10) Uani 1 1 d . . . . .
N2 N 1.5636(2) 0.4506(3) 0.2921(2) 0.0693(13) Uani 1 1 d . . . . .
N3 N 1.6598(2) 0.4361(2) 0.2470(2) 0.0620(12) Uani 1 1 d . . . . .
N4 N 1.2933(2) 0.8005(2) 0.2759(2) 0.0584(11) Uani 1 1 d . . . . .
N5 N 0.8329(2) 0.7040(2) 0.2085(2) 0.0576(11) Uani 1 1 d . . . . .
N6 N 0.7288(2) 0.6547(2) 0.1719(2) 0.0597(11) Uani 1 1 d . . . . .
N7 N 0.6810(2) -0.0099(2) 0.0700(2) 0.0608(11) Uani 1 1 d . . . . .
H7A H 0.723087 0.010673 0.068822 0.073 Uiso 1 1 calc R U . . .
N8 N 0.2514(3) -0.1815(3) 0.0831(2) 0.0745(14) Uani 1 1 d . . . . .
N9 N 0.1467(3) -0.2409(3) 0.0706(3) 0.0806(16) Uani 1 1 d . . . . .
O1 O 1.2452(3) 0.8957(2) 0.5439(2) 0.0938(15) Uani 1 1 d . . . . .
O2 O 1.1322(2) 0.8600(2) 0.55429(19) 0.0738(11) Uani 1 1 d . . . . .
O3 O 0.8397(2) 0.3702(2) 0.2516(2) 0.0874(14) Uani 1 1 d . . . . .
O4 O 0.8189(2) 0.4704(2) 0.2080(2) 0.0839(14) Uani 1 1 d . . . . .
O5 O 1.4928(2) 0.5508(3) 0.1215(3) 0.110(2) Uani 1 1 d . . . . .
O6 O 1.5696(2) 0.6257(2) 0.1650(2) 0.0832(14) Uani 1 1 d . . . . .
O7 O 1.4180(3) 1.1086(2) 0.4105(2) 0.0903(14) Uani 1 1 d . . . . .
O8 O 1.3227(4) 1.1058(3) 0.4583(3) 0.1102(18) Uani 1 1 d . . . . .
O9 O 0.9663(2) -0.2758(2) 0.05352(19) 0.0732(11) Uani 1 1 d . . . . .
O11 O 0.7132(2) 0.34107(19) 0.1489(2) 0.0852(14) Uani 1 1 d . . . . .
O12 O 0.6018(3) 0.3627(3) 0.1092(3) 0.140(3) Uani 1 1 d . . . . .
O13 O 0.6750(2) 0.49809(19) 0.12732(18) 0.0693(11) Uani 1 1 d . . . . .
O14 O 1.4389(5) 1.1783(5) 0.5402(3) 0.198(4) Uani 1 1 d . . . . .
O10 O 0.9964(2) -0.1846(2) 0.0063(2) 0.0941(16) Uani 1 1 d . . . . .
C26 C 0.9528(3) -0.2158(3) 0.0334(3) 0.0706(16) Uani 1 1 d . . . . .
C70A C 0.6904(11) 0.1365(9) 0.0674(10) 0.071(6) Uani 0.276(10) 1 d D U P A 2
H70A H 0.720886 0.114097 0.044880 0.086 Uiso 0.276(10) 1 calc R U P A 2
C74A C 0.5686(12) 0.1416(13) 0.0956(11) 0.066(6) Uani 0.276(10) 1 d D U P A 2
H74A H 0.522380 0.120182 0.095065 0.079 Uiso 0.276(10) 1 calc R U P A 2
C73A C 0.5778(11) 0.2162(15) 0.1044(12) 0.069(7) Uani 0.276(10) 1 d D U P A 2
H73A H 0.536574 0.243902 0.108449 0.083 Uiso 0.276(10) 1 calc R U P A 2
C71A C 0.6996(12) 0.2053(10) 0.0833(11) 0.079(7) Uani 0.276(10) 1 d D U P A 2
H71A H 0.744452 0.226474 0.078013 0.095 Uiso 0.276(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N6 2.009(4) . ?
Zn1 O2 1.949(4) 4_575 ?
Zn1 O6 1.969(4) 1_455 ?
Zn1 O13 1.901(4) . ?
Zn2 N3 2.009(5) 1_455 ?
Zn2 O4 1.947(4) . ?
Zn2 O11 1.966(4) . ?
Zn2 O13 1.936(4) . ?
Zn3 N9 2.007(5) 2_665 ?
Zn3 O7 2.006(5) . ?
Zn3 O9 1.988(4) 2_765 ?
Zn3 O14 1.962(8) . ?
C1 C2 1.487(8) . ?
C1 O1 1.237(7) . ?
C1 O2 1.275(8) . ?
C2 C3 1.392(8) . ?
C2 C7 1.374(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(7) . ?
C5 C6 1.392(7) . ?
C5 C8 1.483(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(7) . ?
C8 N1 1.354(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(7) . ?
C10 C11 1.394(7) . ?
C10 C20 1.475(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(7) . ?
C12 C13 1.482(7) . ?
C12 N1 1.333(7) . ?
C13 C14 1.388(7) . ?
C13 C18 1.387(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(8) . ?
C16 C17 1.381(7) . ?
C16 C19 1.509(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(7) . ?
C18 H18 0.9300 . ?
C19 O3 1.242(7) . ?
C19 O4 1.257(7) . ?
C20 C21 1.368(8) . ?
C20 C25 1.404(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(7) . ?
C23 C24 1.370(9) . ?
C23 N2 1.434(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.356(10) . ?
C27 N2 1.368(8) . ?
C28 H28 0.9300 . ?
C28 N3 1.373(9) . ?
C29 C30 1.496(7) . ?
C29 O5 1.210(7) . ?
C29 O6 1.247(6) . ?
C30 C31 1.370(8) . ?
C30 C35 1.381(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(7) . ?
C33 C34 1.375(8) . ?
C33 C36 1.479(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(6) . ?
C36 N4 1.334(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(7) . ?
C38 C39 1.379(7) . ?
C38 C48 1.488(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(6) . ?
C40 C41 1.485(7) . ?
C40 N4 1.342(7) . ?
C41 C42 1.391(7) . ?
C41 C46 1.386(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(9) . ?
C44 C45 1.392(8) . ?
C44 C47 1.506(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(7) . ?
C46 H46 0.9300 . ?
C47 O7 1.268(8) . ?
C47 O8 1.241(9) . ?
C48 C49 1.402(8) . ?
C48 C53 1.378(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.348(8) . ?
C51 C52 1.381(8) . ?
C51 N5 1.443(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.376(7) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 N5 1.341(6) . ?
C54 N6 1.308(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.365(7) . ?
C55 N5 1.373(6) . ?
C56 H56 0.9300 . ?
C56 N6 1.365(7) . ?
C58 C59 1.396(7) . ?
C58 C63 1.384(7) . ?
C58 C26 1.499(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.393(7) . ?
C61 C62 1.395(7) . ?
C61 C64 1.471(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.413(7) . ?
C64 N7 1.347(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.390(7) . ?
C66 C67 1.393(7) . ?
C66 C76 1.473(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.370(8) . ?
C68 C69 1.493(7) . ?
C68 N7 1.331(7) . ?
C69 C70 1.436(9) . ?
C69 C74 1.354(9) . ?
C69 C70A 1.385(16) . ?
C69 C74A 1.377(16) . ?
C70 H70 0.9300 . ?
C70 C71 1.386(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.411(9) . ?
C72 C73 1.362(9) . ?
C72 C75 1.521(8) . ?
C72 C73A 1.386(17) . ?
C72 C71A 1.396(17) . ?
C73 H73 0.9300 . ?
C73 C74 1.375(13) . ?
C74 H74 0.9300 . ?
C75 O11 1.203(7) . ?
C75 O12 1.246(7) . ?
C76 C77 1.412(7) . ?
C76 C81 1.396(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.353(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.399(8) . ?
C79 C80 1.369(8) . ?
C79 N8 1.430(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.388(7) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C82 N8 1.339(8) . ?
C82 N9 1.303(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.353(9) . ?
C83 N8 1.402(8) . ?
C84 H84 0.9300 . ?
C84 N9 1.379(9) . ?
C266 H266 0.9300 . ?
C266 N2 1.349(8) . ?
C266 N3 1.326(6) . ?
N7 H7A 0.8600 . ?
O9 C26 1.260(7) . ?
O10 C26 1.244(7) . ?
C70A H70A 0.9300 . ?
C70A C71A 1.378(18) . ?
C74A H74A 0.9300 . ?
C74A C73A 1.45(4) . ?
C73A H73A 0.9300 . ?
C71A H71A 0.9300 . ?

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
O2 Zn1 N6 107.19(19) 4_575 . ?
O2 Zn1 O6 103.5(2) 4_575 1_455 ?
O6 Zn1 N6 94.18(18) 1_455 . ?
O13 Zn1 N6 114.73(17) . . ?
O13 Zn1 O2 117.39(19) . 4_575 ?
O13 Zn1 O6 116.91(19) . 1_455 ?
O4 Zn2 N3 108.4(2) . 1_455 ?
O4 Zn2 O11 117.34(19) . . ?
O11 Zn2 N3 109.9(2) . 1_455 ?
O13 Zn2 N3 108.62(18) . 1_455 ?
O13 Zn2 O4 106.31(17) . . ?
O13 Zn2 O11 105.87(18) . . ?
N9 Zn3 O7 104.1(2) 2_665 . ?
O9 Zn3 N9 111.54(19) 2_765 2_665 ?
O9 Zn3 O7 101.65(19) 2_765 . ?
O14 Zn3 N9 114.0(4) . 2_665 ?
O14 Zn3 O7 119.0(3) . . ?
O14 Zn3 O9 106.0(3) . 2_765 ?
O1 C1 C2 120.2(6) . . ?
O1 C1 O2 122.0(6) . . ?
O2 C1 C2 117.5(5) . . ?
C3 C2 C1 120.3(5) . . ?
C7 C2 C1 121.6(5) . . ?
C7 C2 C3 117.9(5) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C8 119.6(5) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 C8 122.4(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 121.6(5) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C5 121.9(5) . . ?
N1 C8 C5 116.7(4) . . ?
N1 C8 C9 121.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 117.8(5) . . ?
C9 C10 C20 120.8(5) . . ?
C11 C10 C20 121.3(5) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(5) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 121.8(5) . . ?
N1 C12 C11 122.9(5) . . ?
N1 C12 C13 115.3(4) . . ?
C14 C13 C12 118.5(5) . . ?
C18 C13 C12 122.3(5) . . ?
C18 C13 C14 119.2(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 C19 118.9(5) . . ?
C17 C16 C19 120.8(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
O3 C19 C16 121.1(6) . . ?
O3 C19 O4 123.6(6) . . ?
O4 C19 C16 115.3(5) . . ?
C21 C20 C10 121.9(5) . . ?
C21 C20 C25 118.1(5) . . ?
C25 C20 C10 119.9(5) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.1(5) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.7(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 N2 119.2(5) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 N2 119.9(5) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(6) . . ?
C24 C25 H25 119.8 . . ?
C28 C27 H27 126.6 . . ?
C28 C27 N2 106.7(7) . . ?
N2 C27 H27 126.6 . . ?
C27 C28 H28 125.6 . . ?
C27 C28 N3 108.7(6) . . ?
N3 C28 H28 125.6 . . ?
O5 C29 C30 120.5(5) . . ?
O5 C29 O6 124.9(5) . . ?
O6 C29 C30 114.5(5) . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 C35 117.5(5) . . ?
C35 C30 C29 121.6(5) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 116.4(5) . . ?
C32 C33 C36 119.6(5) . . ?
C34 C33 C36 124.0(4) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.0(5) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 H35 119.1 . . ?
C34 C35 C30 121.7(5) . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C33 121.7(5) . . ?
N4 C36 C33 116.1(4) . . ?
N4 C36 C37 122.2(5) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C48 119.5(5) . . ?
C39 C38 C37 118.0(5) . . ?
C39 C38 C48 122.3(5) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 122.4(5) . . ?
N4 C40 C39 121.1(5) . . ?
N4 C40 C41 116.5(4) . . ?
C42 C41 C40 119.2(5) . . ?
C46 C41 C40 121.9(5) . . ?
C46 C41 C42 118.9(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 118.6(5) . . ?
C43 C44 C47 122.3(6) . . ?
C45 C44 C47 119.1(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(6) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 120.0(5) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O7 C47 C44 117.4(7) . . ?
O8 C47 C44 120.0(6) . . ?
O8 C47 O7 122.6(6) . . ?
C49 C48 C38 120.1(5) . . ?
C53 C48 C38 122.3(5) . . ?
C53 C48 C49 117.6(5) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(6) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 121.9(6) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C52 120.1(5) . . ?
C50 C51 N5 120.0(5) . . ?
C52 C51 N5 119.9(5) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.5(5) . . ?
C53 C52 H52 120.7 . . ?
C48 C53 H53 118.7 . . ?
C52 C53 C48 122.6(5) . . ?
C52 C53 H53 118.7 . . ?
N5 C54 H54 124.1 . . ?
N6 C54 H54 124.1 . . ?
N6 C54 N5 111.8(4) . . ?
C56 C55 H55 127.1 . . ?
C56 C55 N5 105.8(5) . . ?
N5 C55 H55 127.1 . . ?
C55 C56 H56 125.3 . . ?
N6 C56 C55 109.4(5) . . ?
N6 C56 H56 125.3 . . ?
C59 C58 C26 119.0(5) . . ?
C63 C58 C59 118.7(5) . . ?
C63 C58 C26 122.2(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.3(5) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.9(5) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 118.2(5) . . ?
C60 C61 C64 119.5(4) . . ?
C62 C61 C64 122.4(5) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.9(5) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 H63 119.5 . . ?
C62 C63 C58 120.9(5) . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C61 123.3(4) . . ?
N7 C64 C61 116.3(4) . . ?
N7 C64 C65 120.3(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(5) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C67 116.4(5) . . ?
C65 C66 C76 123.8(5) . . ?
C67 C66 C76 119.8(5) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(5) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 C69 120.7(5) . . ?
N7 C68 C67 121.9(5) . . ?
N7 C68 C69 117.4(5) . . ?
C70 C69 C68 119.7(6) . . ?
C74 C69 C68 121.9(6) . . ?
C74 C69 C70 118.4(6) . . ?
C70A C69 C68 118.7(9) . . ?
C74A C69 C68 116.7(12) . . ?
C74A C69 C70A 119.8(15) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(6) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.7 . . ?
C70 C71 C72 118.7(7) . . ?
C72 C71 H71 120.7 . . ?
C71 C72 C75 116.7(6) . . ?
C73 C72 C71 121.4(7) . . ?
C73 C72 C75 121.6(6) . . ?
C73A C72 C75 117.5(13) . . ?
C73A C72 C71A 114.0(16) . . ?
C71A C72 C75 127.2(10) . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.1(8) . . ?
C74 C73 H73 120.5 . . ?
C69 C74 C73 122.8(8) . . ?
C69 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
O11 C75 C72 117.4(5) . . ?
O11 C75 O12 124.0(6) . . ?
O12 C75 C72 118.6(6) . . ?
C77 C76 C66 119.4(5) . . ?
C81 C76 C66 123.3(5) . . ?
C81 C76 C77 117.2(5) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 C76 121.7(5) . . ?
C78 C77 H77 119.1 . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.7(5) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 N8 118.0(5) . . ?
C80 C79 C78 120.3(5) . . ?
C80 C79 N8 121.7(5) . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.9(5) . . ?
C81 C80 H80 120.1 . . ?
C76 C81 H81 119.5 . . ?
C80 C81 C76 121.0(5) . . ?
C80 C81 H81 119.5 . . ?
N8 C82 H82 123.7 . . ?
N9 C82 H82 123.7 . . ?
N9 C82 N8 112.5(6) . . ?
C84 C83 H83 127.0 . . ?
C84 C83 N8 106.0(6) . . ?
N8 C83 H83 127.0 . . ?
C83 C84 H84 125.3 . . ?
C83 C84 N9 109.4(6) . . ?
N9 C84 H84 125.3 . . ?
N2 C266 H266 125.0 . . ?
N3 C266 H266 125.0 . . ?
N3 C266 N2 109.9(5) . . ?
C12 N1 C8 118.5(4) . . ?
C27 N2 C23 126.6(6) . . ?
C266 N2 C23 125.7(5) . . ?
C266 N2 C27 107.7(5) . . ?
C28 N3 Zn2 129.6(4) . 1_655 ?
C266 N3 Zn2 123.5(4) . 1_655 ?
C266 N3 C28 106.9(5) . . ?
C36 N4 C40 119.4(4) . . ?
C54 N5 C51 126.6(4) . . ?
C54 N5 C55 106.9(4) . . ?
C55 N5 C51 126.4(4) . . ?
C54 N6 Zn1 129.5(4) . . ?
C54 N6 C56 106.0(4) . . ?
C56 N6 Zn1 124.2(3) . . ?
C64 N7 H7A 120.1 . . ?
C68 N7 C64 119.7(5) . . ?
C68 N7 H7A 120.1 . . ?
C82 N8 C79 129.4(5) . . ?
C82 N8 C83 106.0(5) . . ?
C83 N8 C79 124.5(5) . . ?
C82 N9 Zn3 128.5(5) . 2_635 ?
C82 N9 C84 106.1(5) . . ?
C84 N9 Zn3 125.0(4) . 2_635 ?
C1 O2 Zn1 111.5(4) . 4_676 ?
C19 O4 Zn2 114.3(4) . . ?
C29 O6 Zn1 119.3(4) . 1_655 ?
C47 O7 Zn3 104.1(5) . . ?
C26 O9 Zn3 110.7(4) . 2_735 ?
C75 O11 Zn2 119.3(4) . . ?
Zn1 O13 Zn2 134.3(2) . . ?
O9 C26 C58 118.1(5) . . ?
O10 C26 C58 119.1(5) . . ?
O10 C26 O9 122.7(6) . . ?
C69 C70A H70A 123.3 . . ?
C71A C70A C69 113.5(17) . . ?
C71A C70A H70A 123.3 . . ?
C69 C74A H74A 121.4 . . ?
C69 C74A C73A 117(2) . . ?
C73A C74A H74A 121.4 . . ?
C72 C73A C74A 120(2) . . ?
C72 C73A H73A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72 C71A H71A 117.0 . . ?
C70A C71A C72 126.1(18) . . ?
C70A C71A H71A 117.0 . . ?

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
Zn3 O9 C26 C58 -179.4(4) 2_735 . . . ?
Zn3 O9 C26 O10 3.5(9) 2_735 . . . ?
C1 C2 C3 C4 -171.0(5) . . . . ?
C1 C2 C7 C6 171.5(5) . . . . ?
C2 C1 O2 Zn1 159.7(4) . . . 4_676 ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C2 C7 C6 -3.7(9) . . . . ?
C3 C4 C5 C6 -3.5(8) . . . . ?
C3 C4 C5 C8 173.8(5) . . . . ?
C4 C5 C6 C7 4.2(8) . . . . ?
C4 C5 C8 C9 -158.9(5) . . . . ?
C4 C5 C8 N1 18.8(7) . . . . ?
C5 C6 C7 C2 -0.6(9) . . . . ?
C5 C8 C9 C10 179.3(5) . . . . ?
C5 C8 N1 C12 -178.3(5) . . . . ?
C6 C5 C8 C9 18.3(8) . . . . ?
C6 C5 C8 N1 -163.9(5) . . . . ?
C7 C2 C3 C4 4.3(9) . . . . ?
C8 C5 C6 C7 -173.0(5) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C8 C9 C10 C20 178.2(5) . . . . ?
C9 C8 N1 C12 -0.5(8) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C9 C10 C20 C21 -137.1(6) . . . . ?
C9 C10 C20 C25 43.8(9) . . . . ?
C10 C11 C12 C13 -178.3(5) . . . . ?
C10 C11 C12 N1 1.8(9) . . . . ?
C10 C20 C21 C22 176.5(5) . . . . ?
C10 C20 C25 C24 -176.4(7) . . . . ?
C11 C10 C20 C21 42.0(9) . . . . ?
C11 C10 C20 C25 -137.1(7) . . . . ?
C11 C12 C13 C14 -145.4(6) . . . . ?
C11 C12 C13 C18 35.3(9) . . . . ?
C11 C12 N1 C8 -1.2(8) . . . . ?
C12 C13 C14 C15 177.6(5) . . . . ?
C12 C13 C18 C17 179.0(5) . . . . ?
C13 C12 N1 C8 178.9(5) . . . . ?
C13 C14 C15 C16 3.5(9) . . . . ?
C14 C13 C18 C17 -0.3(9) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C14 C15 C16 C19 178.9(6) . . . . ?
C15 C16 C17 C18 -2.8(10) . . . . ?
C15 C16 C19 O3 -154.6(7) . . . . ?
C15 C16 C19 O4 25.0(9) . . . . ?
C16 C17 C18 C13 3.3(9) . . . . ?
C16 C19 O4 Zn2 -176.2(4) . . . . ?
C17 C16 C19 O3 24.8(10) . . . . ?
C17 C16 C19 O4 -155.6(6) . . . . ?
C18 C13 C14 C15 -3.0(9) . . . . ?
C19 C16 C17 C18 177.8(6) . . . . ?
C20 C10 C11 C12 -179.8(5) . . . . ?
C20 C21 C22 C23 2.1(9) . . . . ?
C21 C20 C25 C24 4.5(11) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C21 C22 C23 N2 -176.0(5) . . . . ?
C22 C23 C24 C25 0.0(11) . . . . ?
C22 C23 N2 C27 -158.1(7) . . . . ?
C22 C23 N2 C266 23.1(9) . . . . ?
C23 C24 C25 C20 -2.4(12) . . . . ?
C24 C23 N2 C27 25.6(11) . . . . ?
C24 C23 N2 C266 -153.1(7) . . . . ?
C25 C20 C21 C22 -4.4(10) . . . . ?
C27 C28 N3 Zn2 -178.1(6) . . . 1_655 ?
C27 C28 N3 C266 -0.8(10) . . . . ?
C28 C27 N2 C23 -177.2(7) . . . . ?
C28 C27 N2 C266 1.8(10) . . . . ?
C29 C30 C31 C32 177.5(7) . . . . ?
C29 C30 C35 C34 -177.9(6) . . . . ?
C30 C29 O6 Zn1 -169.6(4) . . . 1_655 ?
C30 C31 C32 C33 2.7(13) . . . . ?
C31 C30 C35 C34 1.5(10) . . . . ?
C31 C32 C33 C34 -2.8(12) . . . . ?
C31 C32 C33 C36 -179.8(7) . . . . ?
C32 C33 C34 C35 2.4(10) . . . . ?
C32 C33 C36 C37 -176.3(6) . . . . ?
C32 C33 C36 N4 3.9(9) . . . . ?
C33 C34 C35 C30 -1.8(11) . . . . ?
C33 C36 C37 C38 -178.5(5) . . . . ?
C33 C36 N4 C40 179.4(5) . . . . ?
C34 C33 C36 C37 7.0(9) . . . . ?
C34 C33 C36 N4 -172.8(6) . . . . ?
C35 C30 C31 C32 -1.9(11) . . . . ?
C36 C33 C34 C35 179.2(6) . . . . ?
C36 C37 C38 C39 -1.8(8) . . . . ?
C36 C37 C38 C48 174.5(5) . . . . ?
C37 C36 N4 C40 -0.4(8) . . . . ?
C37 C38 C39 C40 1.4(8) . . . . ?
C37 C38 C48 C49 156.7(6) . . . . ?
C37 C38 C48 C53 -24.4(8) . . . . ?
C38 C39 C40 C41 178.5(5) . . . . ?
C38 C39 C40 N4 -0.5(8) . . . . ?
C38 C48 C49 C50 178.2(6) . . . . ?
C38 C48 C53 C52 -179.1(5) . . . . ?
C39 C38 C48 C49 -27.1(8) . . . . ?
C39 C38 C48 C53 151.8(6) . . . . ?
C39 C40 C41 C42 -156.0(5) . . . . ?
C39 C40 C41 C46 21.9(8) . . . . ?
C39 C40 N4 C36 0.0(8) . . . . ?
C40 C41 C42 C43 177.5(5) . . . . ?
C40 C41 C46 C45 -179.4(5) . . . . ?
C41 C40 N4 C36 -179.1(5) . . . . ?
C41 C42 C43 C44 2.8(10) . . . . ?
C42 C41 C46 C45 -1.6(8) . . . . ?
C42 C43 C44 C45 -3.0(9) . . . . ?
C42 C43 C44 C47 177.7(6) . . . . ?
C43 C44 C45 C46 1.0(8) . . . . ?
C43 C44 C47 O7 2.1(9) . . . . ?
C43 C44 C47 O8 -180.0(7) . . . . ?
C44 C45 C46 C41 1.3(8) . . . . ?
C44 C47 O7 Zn3 176.9(4) . . . . ?
C45 C44 C47 O7 -177.2(5) . . . . ?
C45 C44 C47 O8 0.7(10) . . . . ?
C46 C41 C42 C43 -0.4(8) . . . . ?
C47 C44 C45 C46 -179.6(5) . . . . ?
C48 C38 C39 C40 -174.8(5) . . . . ?
C48 C49 C50 C51 1.3(11) . . . . ?
C49 C48 C53 C52 -0.2(9) . . . . ?
C49 C50 C51 C52 -0.9(10) . . . . ?
C49 C50 C51 N5 -179.6(6) . . . . ?
C50 C51 C52 C53 -0.1(9) . . . . ?
C50 C51 N5 C54 -155.7(6) . . . . ?
C50 C51 N5 C55 28.3(9) . . . . ?
C51 C52 C53 C48 0.6(9) . . . . ?
C52 C51 N5 C54 25.6(9) . . . . ?
C52 C51 N5 C55 -150.5(6) . . . . ?
C53 C48 C49 C50 -0.7(10) . . . . ?
C55 C56 N6 Zn1 -175.4(4) . . . . ?
C55 C56 N6 C54 -0.8(7) . . . . ?
C56 C55 N5 C51 178.0(6) . . . . ?
C56 C55 N5 C54 1.3(7) . . . . ?
C58 C59 C60 C61 -0.8(8) . . . . ?
C59 C58 C63 C62 -0.9(8) . . . . ?
C59 C58 C26 O9 -178.4(6) . . . . ?
C59 C58 C26 O10 -1.1(9) . . . . ?
C59 C60 C61 C62 -1.8(8) . . . . ?
C59 C60 C61 C64 177.8(5) . . . . ?
C60 C61 C62 C63 3.2(8) . . . . ?
C60 C61 C64 C65 145.1(6) . . . . ?
C60 C61 C64 N7 -36.7(8) . . . . ?
C61 C62 C63 C58 -1.8(8) . . . . ?
C61 C64 C65 C66 179.4(5) . . . . ?
C61 C64 N7 C68 -177.6(5) . . . . ?
C62 C61 C64 C65 -35.3(8) . . . . ?
C62 C61 C64 N7 143.0(5) . . . . ?
C63 C58 C59 C60 2.2(8) . . . . ?
C63 C58 C26 O9 0.9(9) . . . . ?
C63 C58 C26 O10 178.2(6) . . . . ?
C64 C61 C62 C63 -176.5(5) . . . . ?
C64 C65 C66 C67 -2.2(8) . . . . ?
C64 C65 C66 C76 178.6(5) . . . . ?
C65 C64 N7 C68 0.8(9) . . . . ?
C65 C66 C67 C68 1.4(9) . . . . ?
C65 C66 C76 C77 -154.1(6) . . . . ?
C65 C66 C76 C81 25.9(10) . . . . ?
C66 C67 C68 C69 178.5(6) . . . . ?
C66 C67 C68 N7 0.5(10) . . . . ?
C66 C76 C77 C78 -175.6(6) . . . . ?
C66 C76 C81 C80 175.4(6) . . . . ?
C67 C66 C76 C77 26.7(9) . . . . ?
C67 C66 C76 C81 -153.3(6) . . . . ?
C67 C68 C69 C70 141.1(7) . . . . ?
C67 C68 C69 C74 -35.8(11) . . . . ?
C67 C68 C69 C70A -156.3(13) . . . . ?
C67 C68 C69 C74A -1.0(16) . . . . ?
C67 C68 N7 C64 -1.6(9) . . . . ?
C68 C69 C70 C71 -177.8(8) . . . . ?
C68 C69 C74 C73 178.1(9) . . . . ?
C68 C69 C70A C71A -172.3(16) . . . . ?
C68 C69 C74A C73A 179.2(18) . . . . ?
C69 C68 N7 C64 -179.7(6) . . . . ?
C69 C70 C71 C72 0.1(15) . . . . ?
C69 C70A C71A C72 -14(4) . . . . ?
C69 C74A C73A C72 -2(4) . . . . ?
C70 C69 C74 C73 1.2(15) . . . . ?
C70 C71 C72 C73 0.3(15) . . . . ?
C70 C71 C72 C75 173.8(8) . . . . ?
C71 C72 C73 C74 0.0(16) . . . . ?
C71 C72 C75 O11 7.2(11) . . . . ?
C71 C72 C75 O12 -172.0(8) . . . . ?
C72 C73 C74 C69 -0.8(17) . . . . ?
C72 C75 O11 Zn2 -168.2(5) . . . . ?
C73 C72 C75 O11 -179.3(9) . . . . ?
C73 C72 C75 O12 1.5(13) . . . . ?
C74 C69 C70 C71 -0.8(14) . . . . ?
C75 C72 C73 C74 -173.2(9) . . . . ?
C75 C72 C73A C74A -172.8(19) . . . . ?
C75 C72 C71A C70A -177.7(19) . . . . ?
C76 C66 C67 C68 -179.4(6) . . . . ?
C76 C77 C78 C79 -1.1(10) . . . . ?
C77 C76 C81 C80 -4.6(10) . . . . ?
C77 C78 C79 C80 -2.0(11) . . . . ?
C77 C78 C79 N8 178.7(6) . . . . ?
C78 C79 C80 C81 1.8(11) . . . . ?
C78 C79 N8 C82 130.1(7) . . . . ?
C78 C79 N8 C83 -45.2(10) . . . . ?
C79 C80 C81 C76 1.6(11) . . . . ?
C80 C79 N8 C82 -49.2(11) . . . . ?
C80 C79 N8 C83 135.5(8) . . . . ?
C81 C76 C77 C78 4.4(10) . . . . ?
C83 C84 N9 Zn3 -171.7(5) . . . 2_635 ?
C83 C84 N9 C82 1.6(9) . . . . ?
C84 C83 N8 C79 175.8(6) . . . . ?
C84 C83 N8 C82 -0.4(8) . . . . ?
N1 C8 C9 C10 1.6(9) . . . . ?
N1 C12 C13 C14 34.5(8) . . . . ?
N1 C12 C13 C18 -144.8(6) . . . . ?
N2 C23 C24 C25 176.1(6) . . . . ?
N2 C27 C28 N3 -0.6(11) . . . . ?
N2 C266 N3 Zn2 179.4(4) . . . 1_655 ?
N2 C266 N3 C28 2.0(7) . . . . ?
N3 C266 N2 C23 176.6(5) . . . . ?
N3 C266 N2 C27 -2.4(8) . . . . ?
N4 C36 C37 C38 1.3(9) . . . . ?
N4 C40 C41 C42 23.1(7) . . . . ?
N4 C40 C41 C46 -159.0(5) . . . . ?
N5 C51 C52 C53 178.7(5) . . . . ?
N5 C54 N6 Zn1 175.8(4) . . . . ?
N5 C54 N6 C56 1.6(7) . . . . ?
N5 C55 C56 N6 -0.3(8) . . . . ?
N6 C54 N5 C51 -178.6(5) . . . . ?
N6 C54 N5 C55 -1.9(7) . . . . ?
N7 C64 C65 C66 1.2(9) . . . . ?
N7 C68 C69 C70 -40.8(10) . . . . ?
N7 C68 C69 C74 142.3(8) . . . . ?
N7 C68 C69 C70A 21.8(14) . . . . ?
N7 C68 C69 C74A 177.1(14) . . . . ?
N8 C79 C80 C81 -179.0(6) . . . . ?
N8 C82 N9 Zn3 171.1(5) . . . 2_635 ?
N8 C82 N9 C84 -1.9(8) . . . . ?
N8 C83 C84 N9 -0.7(9) . . . . ?
N9 C82 N8 C79 -174.5(6) . . . . ?
N9 C82 N8 C83 1.5(8) . . . . ?
O1 C1 C2 C3 177.2(6) . . . . ?
O1 C1 C2 C7 2.0(9) . . . . ?
O1 C1 O2 Zn1 -13.7(8) . . . 4_676 ?
O2 C1 C2 C3 3.7(8) . . . . ?
O2 C1 C2 C7 -171.4(5) . . . . ?
O3 C19 O4 Zn2 3.4(9) . . . . ?
O5 C29 C30 C31 175.1(7) . . . . ?
O5 C29 C30 C35 -5.5(10) . . . . ?
O5 C29 O6 Zn1 13.7(9) . . . 1_655 ?
O6 C29 C30 C31 -1.7(9) . . . . ?
O6 C29 C30 C35 177.7(6) . . . . ?
O8 C47 O7 Zn3 -0.9(9) . . . . ?
O12 C75 O11 Zn2 11.0(11) . . . . ?
C26 C58 C59 C60 -178.4(5) . . . . ?
C26 C58 C63 C62 179.8(5) . . . . ?
C70A C69 C74A C73A -26(3) . . . . ?
C74A C69 C70A C71A 33(3) . . . . ?
C73A C72 C75 O11 146.7(15) . . . . ?
C73A C72 C75 O12 -32.5(18) . . . . ?
C73A C72 C71A C70A -11(3) . . . . ?
C71A C72 C75 O11 -47.3(18) . . . . ?
C71A C72 C75 O12 133.5(16) . . . . ?
C71A C72 C73A C74A 19(3) . . . . ?

_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 -0.405 -0.379 0.000 895.8 237.9 ?
2 -0.567 -0.078 0.500 895.8 237.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
