# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_p3221
_database_code_depnum_ccdc_archive 'CCDC 2535054'
loop_
_audit_author_name
_audit_author_address
'Chengfeng Zhu'
;Hefei Univerisity of Technology
China
;
_audit_update_record             
;
2026-03-04 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 N4 O6 Zn'
_chemical_formula_sum            'C39 H36 N4 O6 Zn'
_chemical_formula_weight         722.09
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   18.5336(15)
_cell_length_b                   18.5336(15)
_cell_length_c                   23.6582(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7037.7(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1233 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.7324.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86189
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.779
_diffrn_reflns_theta_max         24.779
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71253
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6950
_reflns_number_total             7945
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2873 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.072
_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)+(0.0846P)²+0.8260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C32(H32A,H32B), C24(H24A,H24B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C16(H16), C12(H12), C31(H31), C27(H27), C30(H30), C28(H28),
 C14(H14), C5(H5), C38(H38), C13(H13), C9(H9), C39(H39), C6(H6), C37(H37),
 C7(H7), C8(H8), C22(H22), C36(H36), C18(H18), C21(H21), C19(H19), C20(H20)
;
_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
Zn01 Zn 0.05800(3) 0.45386(4) 0.66756(2) 0.03818(18) Uani 1 1 d . . . . .
O3 O 0.5274(2) 0.4400(2) 0.53324(13) 0.0416(8) Uani 1 1 d . . . . .
O5 O 0.2142(2) 0.4518(2) 0.62363(13) 0.0417(8) Uani 1 1 d . . . . .
O2 O 0.49700(19) 0.43029(18) 0.35034(12) 0.0362(7) Uani 1 1 d . . . . .
O1 O 0.6014(2) 0.55472(19) 0.37589(13) 0.0429(7) Uani 1 1 d . . . . .
N1 N 0.5163(3) 0.3676(2) 0.45281(14) 0.0342(8) Uani 1 1 d . . . . .
H1 H 0.490107 0.320566 0.435542 0.041 Uiso 1 1 calc R U . . .
O6 O 0.1199(2) 0.4011(2) 0.69418(14) 0.0513(9) Uani 1 1 d . . . . .
O4 O 0.1685(2) 0.2061(2) 0.6395(2) 0.0693(12) Uani 1 1 d . . . . .
N4 N 0.4279(3) 1.0249(2) 0.41555(16) 0.0422(9) Uani 1 1 d . . . . .
N2 N 0.2666(3) 0.3389(3) 0.65173(16) 0.0386(9) Uani 1 1 d . . . . .
H2 H 0.315475 0.378052 0.642255 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4128(3) 0.3007(3) 0.52679(17) 0.0329(10) Uani 1 1 d . . . . .
N3 N 0.1322(2) 0.5795(2) 0.67073(15) 0.0379(9) Uani 1 1 d . . . . .
C16 C 0.3676(3) 0.3178(3) 0.56696(16) 0.0297(9) Uani 1 1 d . . . . .
H16 H 0.387210 0.371712 0.580222 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2926(3) 0.2520(3) 0.5864(2) 0.0403(11) Uani 1 1 d . . . . .
C10 C 0.4908(3) 0.3762(3) 0.50549(19) 0.0347(10) Uani 1 1 d . . . . .
C17 C 0.2378(3) 0.2641(3) 0.6291(2) 0.0408(11) Uani 1 1 d . . . . .
C25 C 0.2193(3) 0.3570(4) 0.69150(19) 0.0441(11) Uani 1 1 d . . . . .
H25 H 0.172343 0.303869 0.704183 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3867(4) 0.2223(3) 0.5099(2) 0.0515(14) Uani 1 1 d . . . . .
H12 H 0.417192 0.212169 0.482976 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1833(3) 0.4088(4) 0.66523(19) 0.0425(12) Uani 1 1 d . . . . .
C2 C 0.5872(3) 0.4375(3) 0.42596(18) 0.0363(10) Uani 1 1 d . . . . .
H2A H 0.617595 0.479908 0.454873 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2037(3) 0.6146(3) 0.69743(19) 0.0426(11) Uani 1 1 d . . . . .
H31 H 0.219163 0.580772 0.716846 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2340(3) 0.7484(3) 0.66809(18) 0.0490(13) Uani 1 1 d . . . . .
C27 C 0.1100(3) 0.6272(3) 0.6423(2) 0.0421(11) Uani 1 1 d . . . . .
H27 H 0.059603 0.602076 0.622957 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6738(3) 0.3721(3) 0.4469(2) 0.0449(12) Uani 1 1 d . . . . .
C3 C 0.6465(3) 0.4100(3) 0.4014(2) 0.0395(11) Uani 1 1 d . . . . .
H3A H 0.618471 0.369538 0.371522 0.047 Uiso 1 1 calc R U . . .
H3B H 0.694929 0.457738 0.385137 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2556(3) 0.6973(4) 0.6979(2) 0.0524(13) Uani 1 1 d . . . . .
H30 H 0.305418 0.720160 0.717905 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1590(3) 0.7119(4) 0.6406(2) 0.0522(14) Uani 1 1 d . . . . .
H28 H 0.141616 0.744227 0.621217 0.063 Uiso 1 1 calc R U . . .
C1 C 0.5590(3) 0.4764(3) 0.38005(18) 0.0359(10) Uani 1 1 d . . . . .
C32 C 0.2939(5) 0.8411(3) 0.6635(2) 0.0704(19) Uani 1 1 d . . . . .
H32A H 0.343135 0.856395 0.686125 0.084 Uiso 1 1 calc R U . . .
H32B H 0.267620 0.871600 0.677528 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2672(4) 0.1723(3) 0.5695(3) 0.0559(15) Uani 1 1 d . . . . .
H14 H 0.217554 0.128675 0.583385 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6443(4) 0.2871(4) 0.4466(2) 0.0575(15) Uani 1 1 d . . . . .
H5 H 0.611267 0.254910 0.416762 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4587(4) 1.0810(4) 0.4565(2) 0.0567(14) Uani 1 1 d . . . . .
H38 H 0.491790 1.136918 0.447059 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2700(4) 0.4021(4) 0.7429(2) 0.0511(13) Uani 1 1 d . . . . .
H24A H 0.236090 0.416093 0.766628 0.061 Uiso 1 1 calc R U . . .
H24B H 0.317262 0.454210 0.730318 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3920(4) 0.9766(3) 0.5280(2) 0.0560(14) Uani 1 1 d . . . . .
C13 C 0.3143(5) 0.1558(3) 0.5322(3) 0.0691(18) Uani 1 1 d . . . . .
H13 H 0.298023 0.101316 0.522032 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3188(5) 0.8634(4) 0.6001(2) 0.0672(17) Uani 1 1 d . . . . .
H33A H 0.347646 0.834760 0.587485 0.081 Uiso 1 1 calc R U . . .
H33B H 0.268403 0.842827 0.577713 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7233(4) 0.4179(4) 0.4908(2) 0.0599(14) Uani 1 1 d . . . . .
H9 H 0.744522 0.475251 0.491570 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4435(4) 1.0593(3) 0.5127(2) 0.0559(13) Uani 1 1 d . . . . .
H39 H 0.467695 1.100063 0.540457 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6631(4) 0.2500(4) 0.4894(2) 0.0621(15) Uani 1 1 d . . . . .
H6 H 0.642844 0.192915 0.488029 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3034(4) 0.3572(5) 0.7797(2) 0.0626(16) Uani 1 1 d . . . . .
C37 C 0.3809(5) 0.9458(4) 0.4295(3) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.361309 0.906159 0.400878 0.098 Uiso 1 1 calc R U . . .
C34 C 0.3738(5) 0.9558(4) 0.5891(2) 0.0694(16) Uani 1 1 d . . . . .
H34A H 0.346719 0.984923 0.604122 0.083 Uiso 1 1 calc R U . . .
H34B H 0.425933 0.975559 0.609190 0.083 Uiso 1 1 calc R U . . .
C7 C 0.7119(4) 0.2959(4) 0.5352(3) 0.0638(17) Uani 1 1 d . . . . .
H7 H 0.723346 0.270231 0.564888 0.077 Uiso 1 1 calc R U . . .
C8 C 0.7423(4) 0.3797(5) 0.5348(3) 0.0746(19) Uani 1 1 d . . . . .
H8 H 0.776220 0.412021 0.564320 0.089 Uiso 1 1 calc R U . . .
C22 C 0.3709(4) 0.4012(6) 0.8132(3) 0.078(2) Uani 1 1 d . . . . .
H22 H 0.398870 0.459095 0.811802 0.093 Uiso 1 1 calc R U . . .
C36 C 0.3595(5) 0.9191(4) 0.4844(3) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.323531 0.863064 0.492190 0.097 Uiso 1 1 calc R U . . .
C18 C 0.2636(5) 0.2735(6) 0.7806(3) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.216987 0.243261 0.757866 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3999(6) 0.3617(7) 0.8499(3) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.445439 0.393576 0.873130 0.108 Uiso 1 1 calc R U . . .
C19 C 0.2921(7) 0.2303(7) 0.8159(4) 0.100(3) Uani 1 1 d . . . . .
H19 H 0.265963 0.172423 0.815941 0.120 Uiso 1 1 calc R U . . .
C20 C 0.3632(7) 0.2802(8) 0.8517(4) 0.111(4) Uani 1 1 d . . . . .
H20 H 0.383009 0.254443 0.875910 0.133 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
Zn01 O1 1.949(3) 3_565 ?
Zn01 O6 1.947(3) . ?
Zn01 N4 2.044(4) 6_456 ?
Zn01 N3 2.029(4) . ?
O3 C10 1.221(6) . ?
O5 C26 1.215(6) . ?
O2 C1 1.249(6) . ?
O1 C1 1.262(6) . ?
N1 H1 0.8600 . ?
N1 C10 1.370(6) . ?
N1 C2 1.451(6) . ?
O6 C26 1.305(6) . ?
O4 C17 1.219(6) . ?
N4 C38 1.324(7) . ?
N4 C37 1.319(8) . ?
N2 H2 0.8600 . ?
N2 C17 1.324(6) . ?
N2 C25 1.436(6) . ?
C11 C16 1.405(6) . ?
C11 C10 1.509(7) . ?
C11 C12 1.344(7) . ?
N3 C31 1.310(6) . ?
N3 C27 1.328(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.391(7) . ?
C15 C17 1.526(7) . ?
C15 C14 1.367(7) . ?
C25 H25 0.9800 . ?
C25 C26 1.547(7) . ?
C25 C24 1.508(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(8) . ?
C2 H2A 0.9800 . ?
C2 C3 1.538(6) . ?
C2 C1 1.534(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.342(8) . ?
C29 C30 1.390(8) . ?
C29 C28 1.369(8) . ?
C29 C32 1.513(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(8) . ?
C4 C3 1.506(7) . ?
C4 C5 1.385(8) . ?
C4 C9 1.365(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C30 H30 0.9300 . ?
C28 H28 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.564(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.380(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.532(8) . ?
C35 C39 1.388(8) . ?
C35 C34 1.490(8) . ?
C35 C36 1.386(9) . ?
C13 H13 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.514(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.400(9) . ?
C39 H39 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.396(9) . ?
C23 C22 1.356(10) . ?
C23 C18 1.345(11) . ?
C37 H37 0.9300 . ?
C37 C36 1.376(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.361(9) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.404(11) . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.429(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.312(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.445(15) . ?
C20 H20 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
O1 Zn01 N4 105.06(14) 3_565 6_456 ?
O1 Zn01 N3 120.66(14) 3_565 . ?
O6 Zn01 O1 104.73(14) . 3_565 ?
O6 Zn01 N4 112.05(14) . 6_456 ?
O6 Zn01 N3 109.46(16) . . ?
N3 Zn01 N4 104.91(16) . 6_456 ?
C1 O1 Zn01 114.1(3) . 2_664 ?
C10 N1 H1 119.8 . . ?
C10 N1 C2 120.4(4) . . ?
C2 N1 H1 119.8 . . ?
C26 O6 Zn01 120.0(3) . . ?
C38 N4 Zn01 121.6(3) . 6_566 ?
C37 N4 Zn01 120.0(4) . 6_566 ?
C37 N4 C38 118.3(5) . . ?
C17 N2 H2 118.8 . . ?
C17 N2 C25 122.4(4) . . ?
C25 N2 H2 118.8 . . ?
C16 C11 C10 114.8(4) . . ?
C12 C11 C16 120.9(4) . . ?
C12 C11 C10 124.3(4) . . ?
C31 N3 Zn01 121.6(3) . . ?
C31 N3 C27 119.1(4) . . ?
C27 N3 Zn01 119.1(3) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 C11 118.3(4) . . ?
C15 C16 H16 120.9 . . ?
C16 C15 C17 122.5(4) . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 C17 117.2(5) . . ?
O3 C10 N1 123.0(4) . . ?
O3 C10 C11 122.0(4) . . ?
N1 C10 C11 115.0(4) . . ?
O4 C17 N2 122.5(4) . . ?
O4 C17 C15 119.4(4) . . ?
N2 C17 C15 118.1(4) . . ?
N2 C25 H25 107.7 . . ?
N2 C25 C26 112.7(4) . . ?
N2 C25 C24 111.9(4) . . ?
C26 C25 H25 107.7 . . ?
C24 C25 H25 107.7 . . ?
C24 C25 C26 108.8(4) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
O5 C26 O6 127.0(4) . . ?
O5 C26 C25 121.6(4) . . ?
O6 C26 C25 111.4(4) . . ?
N1 C2 H2A 108.1 . . ?
N1 C2 C3 110.4(4) . . ?
N1 C2 C1 111.1(4) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 C3 110.9(3) . . ?
N3 C31 H31 118.7 . . ?
N3 C31 C30 122.7(5) . . ?
C30 C31 H31 118.7 . . ?
C30 C29 C32 120.8(5) . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 C32 120.9(6) . . ?
N3 C27 H27 119.0 . . ?
N3 C27 C28 122.1(5) . . ?
C28 C27 H27 119.0 . . ?
C5 C4 C3 119.5(5) . . ?
C9 C4 C3 122.1(5) . . ?
C9 C4 C5 118.2(5) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 C2 110.2(4) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.7(5) . . ?
C27 C28 H28 120.7 . . ?
O2 C1 O1 125.0(4) . . ?
O2 C1 C2 119.3(4) . . ?
O1 C1 C2 115.6(4) . . ?
C29 C32 H32A 110.0 . . ?
C29 C32 H32B 110.0 . . ?
C29 C32 C33 108.7(4) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
N4 C38 H38 118.9 . . ?
N4 C38 C39 122.2(5) . . ?
C39 C38 H38 118.9 . . ?
C25 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C25 C24 C23 117.8(5) . . ?
H24A C24 H24B 107.2 . . ?
C23 C24 H24A 107.9 . . ?
C23 C24 H24B 107.9 . . ?
C39 C35 C34 118.8(5) . . ?
C36 C35 C39 116.7(5) . . ?
C36 C35 C34 124.5(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.0(5) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C4 C9 H9 119.6 . . ?
C4 C9 C8 120.7(6) . . ?
C8 C9 H9 119.6 . . ?
C38 C39 C35 120.1(5) . . ?
C38 C39 H39 119.9 . . ?
C35 C39 H39 119.9 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C22 C23 C24 120.5(7) . . ?
C18 C23 C24 119.9(6) . . ?
C18 C23 C22 119.5(7) . . ?
N4 C37 H37 118.4 . . ?
N4 C37 C36 123.2(6) . . ?
C36 C37 H37 118.4 . . ?
C35 C34 C33 113.4(5) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.5(6) . . ?
C8 C7 H7 121.2 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C23 C22 H22 119.1 . . ?
C23 C22 C21 121.8(9) . . ?
C21 C22 H22 119.1 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(6) . . ?
C37 C36 H36 120.3 . . ?
C23 C18 H18 119.6 . . ?
C23 C18 C19 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 H21 119.7 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C20 117.3(9) . . ?
C20 C19 H19 121.4 . . ?
C21 C20 C19 120.0(8) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 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
Zn01 O1 C1 O2 16.7(5) 2_664 . . . ?
Zn01 O1 C1 C2 -162.7(3) 2_664 . . . ?
Zn01 O6 C26 O5 5.9(7) . . . . ?
Zn01 O6 C26 C25 -175.9(3) . . . . ?
Zn01 N4 C38 C39 -178.3(4) 6_566 . . . ?
Zn01 N4 C37 C36 -178.7(6) 6_566 . . . ?
Zn01 N3 C31 C30 176.8(4) . . . . ?
Zn01 N3 C27 C28 -177.0(4) . . . . ?
N1 C2 C3 C4 -56.6(5) . . . . ?
N1 C2 C1 O2 -36.6(5) . . . . ?
N1 C2 C1 O1 142.8(4) . . . . ?
N4 C38 C39 C35 -2.2(9) . . . . ?
N4 C37 C36 C35 -3.8(13) . . . . ?
N2 C25 C26 O5 -23.2(7) . . . . ?
N2 C25 C26 O6 158.5(4) . . . . ?
N2 C25 C24 C23 -61.8(6) . . . . ?
C11 C16 C15 C17 -178.8(4) . . . . ?
C11 C16 C15 C14 4.5(7) . . . . ?
C11 C12 C13 C14 3.7(10) . . . . ?
N3 C31 C30 C29 -1.3(7) . . . . ?
N3 C27 C28 C29 1.5(7) . . . . ?
C16 C11 C10 O3 24.5(6) . . . . ?
C16 C11 C10 N1 -154.7(3) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
C16 C15 C17 O4 171.5(5) . . . . ?
C16 C15 C17 N2 -5.7(7) . . . . ?
C16 C15 C14 C13 -1.4(9) . . . . ?
C15 C14 C13 C12 -2.8(10) . . . . ?
C10 N1 C2 C3 133.0(4) . . . . ?
C10 N1 C2 C1 -103.6(4) . . . . ?
C10 C11 C16 C15 176.6(4) . . . . ?
C10 C11 C12 C13 179.3(5) . . . . ?
C17 N2 C25 C26 -105.4(5) . . . . ?
C17 N2 C25 C24 131.6(5) . . . . ?
C17 C15 C14 C13 -178.3(6) . . . . ?
C25 N2 C17 O4 1.7(8) . . . . ?
C25 N2 C17 C15 178.8(4) . . . . ?
C25 C24 C23 C22 156.6(6) . . . . ?
C25 C24 C23 C18 -25.9(8) . . . . ?
C12 C11 C16 C15 -3.6(6) . . . . ?
C12 C11 C10 O3 -155.3(5) . . . . ?
C12 C11 C10 N1 25.5(6) . . . . ?
C26 C25 C24 C23 173.0(5) . . . . ?
C2 N1 C10 O3 -3.3(6) . . . . ?
C2 N1 C10 C11 175.9(4) . . . . ?
C31 N3 C27 C28 -0.9(7) . . . . ?
C29 C32 C33 C34 175.7(6) . . . . ?
C27 N3 C31 C30 0.8(7) . . . . ?
C4 C5 C6 C7 0.5(9) . . . . ?
C4 C9 C8 C7 -0.2(10) . . . . ?
C3 C2 C1 O2 86.5(5) . . . . ?
C3 C2 C1 O1 -94.0(5) . . . . ?
C3 C4 C5 C6 -175.3(5) . . . . ?
C3 C4 C9 C8 175.0(6) . . . . ?
C30 C29 C28 C27 -2.0(7) . . . . ?
C30 C29 C32 C33 115.9(6) . . . . ?
C28 C29 C30 C31 1.8(7) . . . . ?
C28 C29 C32 C33 -60.8(8) . . . . ?
C1 C2 C3 C4 179.9(4) . . . . ?
C32 C29 C30 C31 -174.9(5) . . . . ?
C32 C29 C28 C27 174.8(5) . . . . ?
C32 C33 C34 C35 -175.8(6) . . . . ?
C14 C15 C17 O4 -11.7(7) . . . . ?
C14 C15 C17 N2 171.1(5) . . . . ?
C5 C4 C3 C2 109.1(5) . . . . ?
C5 C4 C9 C8 -1.1(9) . . . . ?
C5 C6 C7 C8 -1.8(10) . . . . ?
C38 N4 C37 C36 2.9(11) . . . . ?
C24 C25 C26 O5 101.6(5) . . . . ?
C24 C25 C26 O6 -76.7(6) . . . . ?
C24 C23 C22 C21 176.2(6) . . . . ?
C24 C23 C18 C19 -178.1(6) . . . . ?
C9 C4 C3 C2 -67.0(6) . . . . ?
C9 C4 C5 C6 1.0(8) . . . . ?
C39 C35 C34 C33 -178.5(6) . . . . ?
C39 C35 C36 C37 1.5(10) . . . . ?
C6 C7 C8 C9 1.7(10) . . . . ?
C23 C22 C21 C20 1.9(11) . . . . ?
C23 C18 C19 C20 1.9(12) . . . . ?
C37 N4 C38 C39 0.2(9) . . . . ?
C34 C35 C39 C38 -177.3(6) . . . . ?
C34 C35 C36 C37 -179.9(7) . . . . ?
C22 C23 C18 C19 -0.5(10) . . . . ?
C22 C21 C20 C19 -0.4(12) . . . . ?
C36 C35 C39 C38 1.3(9) . . . . ?
C36 C35 C34 C33 3.0(10) . . . . ?
C18 C23 C22 C21 -1.4(10) . . . . ?
C18 C19 C20 C21 -1.4(12) . . . . ?

_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 0.000 0.000 -0.872 2515.7 765.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 2535261'
loop_
_audit_author_name
_audit_author_address
'Chengfeng Zhu'
;hefei univerisity of technology
China
;
_audit_update_record             
;
2026-03-04 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 N4 O6 Zn'
_chemical_formula_sum            'C39 H36 N4 O6 Zn'
_chemical_formula_weight         722.09
_chemical_absolute_configuration rm
_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 0.0019 0.0015 '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 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2336 1.3589 '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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   18.5346(15)
_cell_length_b                   18.5346(15)
_cell_length_c                   23.6007(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7021.4(12)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.074
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0822 after correction.
The Ratio of minimum to maximum transmission is 0.5492.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            102754
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        24.412
_diffrn_reflns_theta_max         29.837
_diffrn_reflns_theta_min         1.487
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68883
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                12059
_reflns_number_total             13097
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 5018 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.141(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         13097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.027
_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)+(0.1128P)²+2.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2A), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C24(H24A,H24B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C16(H16), N2(H2), C12(H12), C27(H27), C28(H28), C31(H31), C9(H9),
 C30(H30), C37(H37), C5(H5), C8(H8), C13(H13), C14(H14), C36(H36), C38(H38),
 C7(H7), C6(H6), C18(H18), C39(H39), C22(H22), C19(H19), C21(H21), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45224(3) 0.05697(3) 0.66810(2) 0.03874(12) Uani 1 1 d . . . . .
O3 O 0.43927(17) 0.52615(18) 0.53244(10) 0.0425(5) Uani 1 1 d . . . . .
O6 O 0.45091(18) 0.21325(17) 0.62524(11) 0.0431(5) Uani 1 1 d . . . . .
O1 O 0.55481(16) 0.60231(16) 0.37669(10) 0.0413(5) Uani 1 1 d . . . . .
N1 N 0.36611(17) 0.51514(19) 0.45286(11) 0.0342(5) Uani 1 1 d . . . . .
H1 H 0.317928 0.488477 0.435188 0.041 Uiso 1 1 calc R U . . .
O2 O 0.42932(15) 0.49839(15) 0.34957(10) 0.0389(5) Uani 1 1 d . . . . .
O5 O 0.3988(2) 0.11751(18) 0.69561(11) 0.0471(6) Uani 1 1 d . . . . .
N4 N 1.0231(2) 0.4267(2) 0.41592(12) 0.0440(7) Uani 1 1 d . . . . .
O4 O 0.20497(19) 0.1673(2) 0.64154(17) 0.0639(9) Uani 1 1 d . . . . .
C16 C 0.31665(18) 0.36621(19) 0.56763(11) 0.0296(5) Uani 1 1 d . . . . .
H16 H 0.371572 0.386649 0.581582 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3005(2) 0.4106(2) 0.52684(12) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.3392(2) 0.26679(19) 0.65256(12) 0.0376(6) Uani 1 1 d . . . . .
H2 H 0.379375 0.316847 0.643093 0.045 Uiso 1 1 calc R U . . .
N3 N 0.57610(19) 0.13108(19) 0.67081(12) 0.0397(6) Uani 1 1 d . . . . .
C10 C 0.37461(19) 0.4893(2) 0.50486(12) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.43600(19) 0.5867(2) 0.42595(13) 0.0339(6) Uani 1 1 d . . . . .
H2A H 0.479100 0.617596 0.455643 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2193(2) 0.3823(3) 0.50782(18) 0.0522(10) Uani 1 1 d . . . . .
H12 H 0.208649 0.412725 0.479917 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2513(2) 0.2917(2) 0.58757(14) 0.0359(6) Uani 1 1 d . . . . .
C25 C 0.3555(3) 0.2182(2) 0.69298(13) 0.0401(7) Uani 1 1 d . . . . .
H25 H 0.300928 0.171110 0.706234 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4069(3) 0.1810(2) 0.66720(14) 0.0412(7) Uani 1 1 d . . . . .
C29 C 0.7484(3) 0.2339(3) 0.66840(14) 0.0500(9) Uani 1 1 d . . . . .
C4 C 0.3711(3) 0.6738(2) 0.44671(16) 0.0453(8) Uani 1 1 d . . . . .
C27 C 0.6106(3) 0.2019(2) 0.69925(15) 0.0423(7) Uani 1 1 d . . . . .
H27 H 0.576624 0.217460 0.720025 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6975(3) 0.2543(3) 0.69888(16) 0.0482(8) Uani 1 1 d . . . . .
H28 H 0.721698 0.304711 0.719967 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2630(2) 0.2363(2) 0.62915(15) 0.0411(7) Uani 1 1 d . . . . .
C1 C 0.4757(2) 0.5586(2) 0.37992(13) 0.0354(6) Uani 1 1 d . . . . .
C3 C 0.4084(2) 0.6465(2) 0.40125(15) 0.0421(7) Uani 1 1 d . . . . .
H3A H 0.457038 0.695831 0.384551 0.051 Uiso 1 1 calc R U . . .
H3B H 0.366864 0.617913 0.370829 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6252(2) 0.1074(2) 0.64188(15) 0.0416(7) Uani 1 1 d . . . . .
H31 H 0.599407 0.055457 0.622623 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2860(3) 0.6438(3) 0.44616(18) 0.0535(9) Uani 1 1 d . . . . .
H9 H 0.254187 0.611559 0.414734 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7095(3) 0.1560(3) 0.63990(16) 0.0489(8) Uani 1 1 d . . . . .
H30 H 0.741962 0.137975 0.619688 0.059 Uiso 1 1 calc R U . . .
C37 C 1.0804(3) 0.4558(3) 0.45643(16) 0.0534(9) Uani 1 1 d . . . . .
H37 H 1.137511 0.486972 0.446148 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9780(3) 0.3904(3) 0.52841(16) 0.0534(10) Uani 1 1 d . . . . .
C24 C 0.4028(3) 0.2707(3) 0.74450(15) 0.0541(10) Uani 1 1 d . . . . .
H24A H 0.417611 0.236458 0.768814 0.065 Uiso 1 1 calc R U . . .
H24B H 0.455625 0.318533 0.730889 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4169(3) 0.7220(3) 0.4911(2) 0.0567(9) Uani 1 1 d . . . . .
H5 H 0.475332 0.742930 0.492025 0.068 Uiso 1 1 calc R U . . .
C32 C 0.8409(3) 0.2916(4) 0.66242(18) 0.0649(13) Uani 1 1 d . . . . .
H32A H 0.871163 0.263155 0.675154 0.078 Uiso 1 1 calc R U . . .
H32B H 0.858695 0.341637 0.686328 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2454(3) 0.6595(4) 0.4905(2) 0.0634(12) Uani 1 1 d . . . . .
H8 H 0.186690 0.636449 0.489824 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1548(2) 0.3098(4) 0.5299(2) 0.0651(14) Uani 1 1 d . . . . .
H13 H 0.099280 0.290885 0.517758 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1704(2) 0.2645(3) 0.5696(2) 0.0556(10) Uani 1 1 d . . . . .
H14 H 0.125629 0.214630 0.584721 0.067 Uiso 1 1 calc R U . . .
C36 C 1.0591(3) 0.4420(3) 0.51403(17) 0.0537(9) Uani 1 1 d . . . . .
H36 H 1.100472 0.468261 0.542461 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3591(4) 0.3045(3) 0.78138(16) 0.0553(10) Uani 1 1 d . . . . .
C38 C 0.9447(4) 0.3797(4) 0.4297(2) 0.0720(14) Uani 1 1 d . . . . .
H38 H 0.904296 0.360841 0.400351 0.086 Uiso 1 1 calc R U . . .
C33 C 0.8611(3) 0.3171(4) 0.60107(17) 0.0653(14) Uani 1 1 d . . . . .
H33A H 0.832878 0.348125 0.589456 0.078 Uiso 1 1 calc R U . . .
H33B H 0.838958 0.266402 0.577303 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2921(3) 0.7089(4) 0.5350(2) 0.0584(10) Uani 1 1 d . . . . .
H7 H 0.265760 0.721008 0.565055 0.070 Uiso 1 1 calc R U . . .
C34 C 0.9541(3) 0.3710(4) 0.59047(19) 0.0649(12) Uani 1 1 d . . . . .
H34A H 0.974663 0.424205 0.611212 0.078 Uiso 1 1 calc R U . . .
H34B H 0.982629 0.342495 0.606304 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3787(4) 0.7412(4) 0.5357(3) 0.0689(14) Uani 1 1 d . . . . .
H6 H 0.411276 0.775769 0.566116 0.083 Uiso 1 1 calc R U . . .
C18 C 0.4048(4) 0.3731(3) 0.8165(2) 0.0681(13) Uani 1 1 d . . . . .
H18 H 0.464000 0.401781 0.815465 0.082 Uiso 1 1 calc R U . . .
C39 C 0.9177(3) 0.3561(4) 0.4841(2) 0.0719(15) Uani 1 1 d . . . . .
H39 H 0.860796 0.318061 0.492157 0.086 Uiso 1 1 calc R U . . .
C22 C 0.2741(4) 0.2665(4) 0.7808(2) 0.0712(14) Uani 1 1 d . . . . .
H22 H 0.242198 0.221112 0.755978 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3646(6) 0.3992(5) 0.8525(3) 0.090(2) Uani 1 1 d . . . . .
H19 H 0.396851 0.443609 0.877843 0.108 Uiso 1 1 calc R U . . .
C21 C 0.2343(5) 0.2960(5) 0.8177(3) 0.0829(17) Uani 1 1 d . . . . .
H21 H 0.175216 0.268947 0.818160 0.100 Uiso 1 1 calc R U . . .
C20 C 0.2803(7) 0.3641(6) 0.8534(3) 0.100(3) Uani 1 1 d . . . . .
H20 H 0.253730 0.384927 0.877389 0.119 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 O1 1.948(3) 2_655 ?
Zn1 O5 1.942(2) . ?
Zn1 N4 2.062(3) 4_546 ?
Zn1 N3 2.002(3) . ?
O3 C10 1.228(4) . ?
O6 C26 1.231(5) . ?
O1 C1 1.274(4) . ?
N1 H1 0.8800 . ?
N1 C10 1.355(4) . ?
N1 C2 1.456(4) . ?
O2 C1 1.241(4) . ?
O5 C26 1.297(4) . ?
N4 C37 1.326(6) . ?
N4 C38 1.308(7) . ?
O4 C17 1.225(5) . ?
C16 H16 0.9500 . ?
C16 C11 1.392(4) . ?
C16 C15 1.387(4) . ?
C11 C10 1.510(4) . ?
C11 C12 1.398(5) . ?
N2 H2 0.8800 . ?
N2 C25 1.445(4) . ?
N2 C17 1.350(5) . ?
N3 C27 1.320(5) . ?
N3 C31 1.373(5) . ?
C2 H2A 1.0000 . ?
C2 C1 1.541(4) . ?
C2 C3 1.550(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(6) . ?
C15 C17 1.512(4) . ?
C15 C14 1.387(5) . ?
C25 H25 1.0000 . ?
C25 C26 1.551(4) . ?
C25 C24 1.530(6) . ?
C29 C28 1.381(6) . ?
C29 C30 1.421(6) . ?
C29 C32 1.506(6) . ?
C4 C3 1.494(5) . ?
C4 C9 1.385(6) . ?
C4 C5 1.364(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(6) . ?
C28 H28 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.359(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.401(7) . ?
C30 H30 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.403(5) . ?
C35 C36 1.361(6) . ?
C35 C34 1.520(6) . ?
C35 C39 1.425(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.522(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.511(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.377(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C14 H14 0.9500 . ?
C36 H36 0.9500 . ?
C23 C18 1.395(7) . ?
C23 C22 1.367(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.405(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.367(10) . ?
C39 H39 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.414(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.359(13) . ?
C21 H21 0.9500 . ?
C21 C20 1.399(13) . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N4 105.07(12) 2_655 4_546 ?
O1 Zn1 N3 120.87(11) 2_655 . ?
O5 Zn1 O1 104.09(11) . 2_655 ?
O5 Zn1 N4 113.03(12) . 4_546 ?
O5 Zn1 N3 109.51(13) . . ?
N3 Zn1 N4 104.46(13) . 4_546 ?
C1 O1 Zn1 113.3(2) . 3_664 ?
C10 N1 H1 119.7 . . ?
C10 N1 C2 120.6(3) . . ?
C2 N1 H1 119.7 . . ?
C26 O5 Zn1 119.4(2) . . ?
C37 N4 Zn1 120.7(3) . 4_656 ?
C38 N4 Zn1 120.1(3) . 4_656 ?
C38 N4 C37 119.2(4) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C11 119.0(3) . . ?
C16 C11 C10 116.6(3) . . ?
C16 C11 C12 120.6(3) . . ?
C12 C11 C10 122.7(3) . . ?
C25 N2 H2 119.6 . . ?
C17 N2 H2 119.6 . . ?
C17 N2 C25 120.7(3) . . ?
C27 N3 Zn1 121.2(3) . . ?
C27 N3 C31 120.1(3) . . ?
C31 N3 Zn1 118.7(2) . . ?
O3 C10 N1 122.5(3) . . ?
O3 C10 C11 121.2(3) . . ?
N1 C10 C11 116.3(3) . . ?
N1 C2 H2A 108.0 . . ?
N1 C2 C1 111.0(3) . . ?
N1 C2 C3 110.7(3) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 C3 111.1(3) . . ?
C3 C2 H2A 108.0 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C16 C15 C17 123.1(3) . . ?
C16 C15 C14 120.4(3) . . ?
C14 C15 C17 116.5(3) . . ?
N2 C25 H25 108.3 . . ?
N2 C25 C26 112.6(3) . . ?
N2 C25 C24 111.1(3) . . ?
C26 C25 H25 108.3 . . ?
C24 C25 H25 108.3 . . ?
C24 C25 C26 108.1(3) . . ?
O6 C26 O5 127.2(3) . . ?
O6 C26 C25 120.3(3) . . ?
O5 C26 C25 112.4(3) . . ?
C28 C29 C30 117.1(4) . . ?
C28 C29 C32 123.0(4) . . ?
C30 C29 C32 119.8(4) . . ?
C9 C4 C3 118.9(4) . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 C9 118.8(4) . . ?
N3 C27 H27 119.9 . . ?
N3 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
O4 C17 N2 121.8(3) . . ?
O4 C17 C15 121.0(3) . . ?
N2 C17 C15 117.2(3) . . ?
O1 C1 C2 114.8(3) . . ?
O2 C1 O1 126.6(3) . . ?
O2 C1 C2 118.5(3) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 C2 110.3(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C31 H31 118.9 . . ?
C30 C31 N3 122.1(3) . . ?
C30 C31 H31 118.9 . . ?
C4 C9 H9 119.0 . . ?
C4 C9 C8 122.1(4) . . ?
C8 C9 H9 119.0 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
N4 C37 H37 119.0 . . ?
N4 C37 C36 122.0(4) . . ?
C36 C37 H37 119.0 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 C39 118.3(4) . . ?
C39 C35 C34 122.0(4) . . ?
C25 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C23 C24 C25 117.6(4) . . ?
C23 C24 H24A 107.9 . . ?
C23 C24 H24B 107.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C29 C32 H32A 109.9 . . ?
C29 C32 H32B 109.9 . . ?
C29 C32 C33 109.1(4) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.9(5) . . ?
C7 C8 H8 120.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C37 C36 H36 120.6 . . ?
C35 C36 C37 118.8(4) . . ?
C35 C36 H36 120.6 . . ?
C18 C23 C24 120.6(5) . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 C18 119.6(5) . . ?
N4 C38 H38 118.2 . . ?
N4 C38 C39 123.6(5) . . ?
C39 C38 H38 118.2 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C32 C33 C34 112.7(4) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C35 C34 C33 114.5(4) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C23 C18 H18 120.0 . . ?
C19 C18 C23 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C35 C39 H39 121.1 . . ?
C38 C39 C35 117.8(5) . . ?
C38 C39 H39 121.1 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.9(6) . . ?
C21 C22 H22 120.6 . . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 122.7(7) . . ?
C20 C19 H19 118.6 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.3(7) . . ?
C20 C21 H21 119.3 . . ?
C19 C20 C21 117.2(6) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?

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 O1 C1 O2 -18.1(4) 3_664 . . . ?
Zn1 O1 C1 C2 163.2(2) 3_664 . . . ?
Zn1 O5 C26 O6 -5.8(6) . . . . ?
Zn1 O5 C26 C25 176.2(2) . . . . ?
Zn1 N4 C37 C36 177.6(4) 4_656 . . . ?
Zn1 N4 C38 C39 176.2(5) 4_656 . . . ?
Zn1 N3 C27 C28 -177.7(3) . . . . ?
Zn1 N3 C31 C30 177.4(3) . . . . ?
N1 C2 C1 O1 -142.4(3) . . . . ?
N1 C2 C1 O2 38.8(4) . . . . ?
N1 C2 C3 C4 56.9(4) . . . . ?
N4 C37 C36 C35 6.6(7) . . . . ?
N4 C38 C39 C35 5.4(10) . . . . ?
C16 C11 C10 O3 -22.0(4) . . . . ?
C16 C11 C10 N1 156.3(3) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
C16 C15 C17 O4 -172.9(4) . . . . ?
C16 C15 C17 N2 8.3(5) . . . . ?
C16 C15 C14 C13 2.7(7) . . . . ?
C11 C16 C15 C17 176.2(3) . . . . ?
C11 C16 C15 C14 -3.9(5) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
N2 C25 C26 O6 23.0(5) . . . . ?
N2 C25 C26 O5 -158.9(3) . . . . ?
N2 C25 C24 C23 63.6(5) . . . . ?
N3 C27 C28 C29 0.9(5) . . . . ?
N3 C31 C30 C29 -0.3(5) . . . . ?
C10 N1 C2 C1 102.8(3) . . . . ?
C10 N1 C2 C3 -133.3(3) . . . . ?
C10 C11 C12 C13 -180.0(4) . . . . ?
C2 N1 C10 O3 3.1(5) . . . . ?
C2 N1 C10 C11 -175.3(3) . . . . ?
C12 C11 C10 O3 158.1(4) . . . . ?
C12 C11 C10 N1 -23.6(5) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
C15 C16 C11 C10 -177.4(3) . . . . ?
C15 C16 C11 C12 2.5(5) . . . . ?
C25 N2 C17 O4 0.8(6) . . . . ?
C25 N2 C17 C15 179.6(3) . . . . ?
C25 C24 C23 C18 -158.6(4) . . . . ?
C25 C24 C23 C22 22.4(6) . . . . ?
C26 C25 C24 C23 -172.3(3) . . . . ?
C29 C32 C33 C34 -176.2(5) . . . . ?
C4 C9 C8 C7 2.4(8) . . . . ?
C4 C5 C6 C7 1.3(8) . . . . ?
C27 N3 C31 C30 -2.0(5) . . . . ?
C28 C29 C30 C31 2.7(5) . . . . ?
C28 C29 C32 C33 -114.7(5) . . . . ?
C17 N2 C25 C26 104.9(4) . . . . ?
C17 N2 C25 C24 -133.7(4) . . . . ?
C17 C15 C14 C13 -177.4(5) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C3 C2 C1 O1 94.0(3) . . . . ?
C3 C2 C1 O2 -84.8(4) . . . . ?
C3 C4 C9 C8 173.1(4) . . . . ?
C3 C4 C5 C6 -174.8(4) . . . . ?
C31 N3 C27 C28 1.6(5) . . . . ?
C9 C4 C3 C2 -108.9(4) . . . . ?
C9 C4 C5 C6 -0.1(7) . . . . ?
C9 C8 C7 C6 -1.1(8) . . . . ?
C30 C29 C28 C27 -3.0(5) . . . . ?
C30 C29 C32 C33 62.5(6) . . . . ?
C37 N4 C38 C39 -2.1(9) . . . . ?
C24 C25 C26 O6 -100.1(4) . . . . ?
C24 C25 C26 O5 78.0(4) . . . . ?
C24 C23 C18 C19 -175.2(5) . . . . ?
C24 C23 C22 C21 176.5(5) . . . . ?
C5 C4 C3 C2 65.9(5) . . . . ?
C5 C4 C9 C8 -1.8(7) . . . . ?
C32 C29 C28 C27 174.2(4) . . . . ?
C32 C29 C30 C31 -174.7(3) . . . . ?
C32 C33 C34 C35 173.7(5) . . . . ?
C8 C7 C6 C5 -0.7(8) . . . . ?
C14 C15 C17 O4 7.2(6) . . . . ?
C14 C15 C17 N2 -171.7(4) . . . . ?
C36 C35 C34 C33 176.3(5) . . . . ?
C36 C35 C39 C38 -2.5(9) . . . . ?
C23 C18 C19 C20 -4.2(10) . . . . ?
C23 C22 C21 C20 1.6(9) . . . . ?
C38 N4 C37 C36 -4.0(7) . . . . ?
C34 C35 C36 C37 176.9(5) . . . . ?
C34 C35 C39 C38 177.5(6) . . . . ?
C18 C23 C22 C21 -2.5(8) . . . . ?
C18 C19 C20 C21 3.2(11) . . . . ?
C39 C35 C36 C37 -3.1(7) . . . . ?
C39 C35 C34 C33 -3.6(8) . . . . ?
C22 C23 C18 C19 3.7(8) . . . . ?
C22 C21 C20 C19 -1.9(10) . . . . ?

_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 0.000 0.000 -0.863 2502.3 529.7 ?

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