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

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

data_R-1
_database_code_depnum_ccdc_archive 'CCDC 2217709'
loop_
_audit_author_name
_audit_author_address
'wang xuezhi'
;Jinan University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N4 O3 Zn1.5'
_chemical_formula_sum            'C30 H28 N4 O3 Zn1.50'
_chemical_formula_weight         590.62
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   29.9967(4)
_cell_length_b                   17.1308(2)
_cell_length_c                   14.7811(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7595.53(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10484
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      76.9440
_cell_measurement_theta_min      2.9240
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18600
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.507
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                6610
_reflns_number_total             7626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2619 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.089
_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)+(0.1031P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim C29 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Rotating group:
 O3(H3a,H3b)
3.b Ternary CH refined with riding coordinates:
 C13(H13), C18(H18)
3.c Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C17(H17a,H17b), C15(H15a,H15b), C16(H16a,H16b)
3.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C19(H19), C12(H12), C7(H7), C5(H5), C21(H21), C1(H1),
 C24(H24), C2(H2), C4(H4), C22(H22), C29(H29), C28(H28), C27(H27), C30(H30)
3.e Fitted hexagon refined as free rotating group:
 C29(N4,C28,C27,C26,C30)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn2 Zn 0.72447(3) 0.500000 0.500000 0.0407(2) Uani 1 2 d S T P . .
Zn1 Zn 0.78924(2) 0.51228(4) 0.33035(4) 0.04253(18) Uani 1 1 d . . . . .
O1 O 0.77434(12) 0.5720(2) 0.4432(2) 0.0447(8) Uani 1 1 d . . . . .
O3 O 0.67495(14) 0.4226(3) 0.5370(3) 0.0571(10) Uani 1 1 d . . . . .
H3A H 0.645058 0.433597 0.554500 0.086 Uiso 1 1 d GR . . . .
H3B H 0.676450 0.367131 0.541157 0.086 Uiso 1 1 d GR . . . .
O2 O 0.73453(12) 0.4511(2) 0.3663(2) 0.0438(8) Uani 1 1 d . . . . .
N1 N 0.73878(15) 0.9127(3) 0.7378(3) 0.0458(9) Uani 1 1 d . . . . .
N3 N 0.81350(16) 0.4181(3) 0.2595(3) 0.0502(10) Uani 1 1 d . . . . .
N2 N 0.85633(15) 0.5243(3) 0.3592(3) 0.0496(10) Uani 1 1 d . . . . .
C10 C 0.79932(17) 0.6275(3) 0.4778(3) 0.0413(11) Uani 1 1 d . . . . .
C25 C 0.71642(19) 0.3987(3) 0.3125(3) 0.0441(11) Uani 1 1 d . . . . .
C11 C 0.77962(17) 0.6884(3) 0.5280(3) 0.0415(10) Uani 1 1 d . . . . .
H11 H 0.748110 0.689211 0.534288 0.050 Uiso 1 1 calc R . . . .
C6 C 0.80431(18) 0.7469(3) 0.5683(3) 0.0438(11) Uani 1 1 d . . . . .
C8 C 0.87125(17) 0.6905(3) 0.5079(4) 0.0487(11) Uani 1 1 d . . . . .
H8 H 0.902705 0.691930 0.500619 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7893(2) 0.3610(3) 0.2331(4) 0.0524(12) Uani 1 1 d . . . . .
H19 H 0.803465 0.321025 0.199229 0.063 Uiso 1 1 calc R . . . .
C3 C 0.78164(17) 0.8065(3) 0.6249(3) 0.0421(10) Uani 1 1 d . . . . .
C9 C 0.84654(18) 0.6292(3) 0.4663(4) 0.0450(11) Uani 1 1 d . . . . .
C12 C 0.87214(18) 0.5727(3) 0.4175(3) 0.0457(11) Uani 1 1 d . . . . .
H12 H 0.903265 0.570714 0.429191 0.055 Uiso 1 1 calc R . . . .
C7 C 0.85092(19) 0.7472(3) 0.5580(4) 0.0495(12) Uani 1 1 d . . . . .
H7 H 0.868247 0.786959 0.585811 0.059 Uiso 1 1 calc R . . . .
C13 C 0.88411(18) 0.4619(3) 0.3195(4) 0.0492(11) Uani 1 1 d . . . . .
H13 H 0.885930 0.418923 0.365185 0.059 Uiso 1 1 calc R . . . .
C5 C 0.71828(19) 0.8824(3) 0.6650(4) 0.0490(11) Uani 1 1 d . . . . .
H5 H 0.688577 0.898264 0.652431 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7424(2) 0.3522(3) 0.2503(4) 0.0498(12) Uani 1 1 d . . . . .
C21 C 0.7205(2) 0.2963(3) 0.1973(4) 0.0587(15) Uani 1 1 d . . . . .
H21 H 0.737481 0.264960 0.157015 0.070 Uiso 1 1 calc R . . . .
C18 C 0.86030(19) 0.4287(4) 0.2359(4) 0.0544(13) Uani 1 1 d . . . . .
H18 H 0.861907 0.468845 0.186896 0.065 Uiso 1 1 calc R . . . .
C1 C 0.78051(19) 0.8914(3) 0.7541(4) 0.0482(12) Uani 1 1 d . . . . .
H1 H 0.795323 0.912499 0.805386 0.058 Uiso 1 1 calc R . . . .
C24 C 0.6704(2) 0.3853(3) 0.3147(4) 0.0519(12) Uani 1 1 d . . . . .
H24 H 0.652789 0.414930 0.355728 0.062 Uiso 1 1 calc R . . . .
C2 C 0.80327(19) 0.8395(3) 0.6991(4) 0.0503(12) Uani 1 1 d . . . . .
H2 H 0.833414 0.826515 0.711850 0.060 Uiso 1 1 calc R . . . .
C4 C 0.7380(2) 0.8299(3) 0.6083(4) 0.0505(12) Uani 1 1 d . . . . .
H4 H 0.722076 0.809477 0.557974 0.061 Uiso 1 1 calc R . . . .
C14 C 0.93201(19) 0.4849(5) 0.2954(5) 0.0712(18) Uani 1 1 d . . . . .
H14A H 0.931615 0.527317 0.249825 0.085 Uiso 1 1 calc R . . . .
H14B H 0.947466 0.504531 0.350007 0.085 Uiso 1 1 calc R . . . .
C23 C 0.6491(2) 0.3310(4) 0.2599(5) 0.0606(15) Uani 1 1 d . . . . .
C22 C 0.6750(2) 0.2855(4) 0.2018(5) 0.0623(16) Uani 1 1 d . . . . .
H22 H 0.661261 0.246799 0.165129 0.075 Uiso 1 1 calc R . . . .
C17 C 0.8850(3) 0.3558(5) 0.2026(5) 0.0714(18) Uani 1 1 d . . . . .
H17A H 0.885115 0.315413 0.250542 0.086 Uiso 1 1 calc R . . . .
H17B H 0.869792 0.334049 0.148783 0.086 Uiso 1 1 calc R . . . .
C15 C 0.9565(2) 0.4159(5) 0.2583(6) 0.076(2) Uani 1 1 d . . . . .
H15A H 0.960642 0.376945 0.307033 0.092 Uiso 1 1 calc R . . . .
H15B H 0.986446 0.432755 0.237773 0.092 Uiso 1 1 calc R . . . .
C16 C 0.9319(3) 0.3776(5) 0.1789(6) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.931437 0.414133 0.127051 0.095 Uiso 1 1 calc R . . . .
H16B H 0.948249 0.330158 0.160007 0.095 Uiso 1 1 calc R . . . .
C29 C 0.52639(18) 0.3785(5) 0.2838(8) 0.165(6) Uani 1 1 d . U . . .
H29 H 0.508057 0.420489 0.303316 0.198 Uiso 1 1 calc R . . . .
N4 N 0.50707(15) 0.3100(5) 0.2522(7) 0.147(4) Uani 1 1 d G . . . .
C28 C 0.5339(2) 0.2486(5) 0.2237(8) 0.201(10) Uani 1 1 d G U . . .
H28 H 0.520696 0.201723 0.202102 0.241 Uiso 1 1 calc R . . . .
C27 C 0.5800(2) 0.2557(4) 0.2268(7) 0.146(6) Uani 1 1 d G . . . .
H27 H 0.598362 0.213680 0.207331 0.176 Uiso 1 1 calc R . . . .
C26 C 0.59935(14) 0.3242(4) 0.2584(5) 0.083(2) Uani 1 1 d G . . . .
C30 C 0.57252(18) 0.3856(4) 0.2869(8) 0.146(5) Uani 1 1 d G U . . .
H30 H 0.585724 0.432446 0.308546 0.176 Uiso 1 1 calc R . . . .


_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
Zn2 O1 2.112(3) . ?
Zn2 O1 2.112(3) 4_566 ?
Zn2 O3 2.065(4) . ?
Zn2 O3 2.065(4) 4_566 ?
Zn2 O2 2.168(3) 4_566 ?
Zn2 O2 2.168(3) . ?
Zn1 O1 2.007(4) . ?
Zn1 O2 2.018(4) . ?
Zn1 N1 2.056(5) 6_664 ?
Zn1 N3 2.057(5) . ?
Zn1 N2 2.067(5) . ?
O1 C10 1.315(6) . ?
O2 C25 1.317(6) . ?
N1 C5 1.344(7) . ?
N1 C1 1.326(7) . ?
N3 C19 1.279(7) . ?
N3 C18 1.458(7) . ?
N2 C12 1.287(7) . ?
N2 C13 1.477(7) . ?
C10 C11 1.409(7) . ?
C10 C9 1.427(7) . ?
C25 C20 1.444(8) . ?
C25 C24 1.401(8) . ?
C11 C6 1.381(7) . ?
C6 C3 1.486(7) . ?
C6 C7 1.406(8) . ?
C8 C9 1.426(8) . ?
C8 C7 1.365(8) . ?
C19 C20 1.437(9) . ?
C3 C2 1.394(7) . ?
C3 C4 1.391(8) . ?
C9 C12 1.430(7) . ?
C13 C18 1.537(8) . ?
C13 C14 1.532(8) . ?
C5 C4 1.365(8) . ?
C20 C21 1.401(8) . ?
C21 C22 1.377(10) . ?
C18 C17 1.534(9) . ?
C1 C2 1.385(8) . ?
C24 C23 1.389(8) . ?
C14 C15 1.496(10) . ?
C23 C22 1.398(10) . ?
C23 C26 1.496(8) . ?
C17 C16 1.495(11) . ?
C15 C16 1.535(11) . ?
C29 N4 1.3900 . ?
C29 C30 1.3900 . ?
N4 C28 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 C30 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn2 O1 89.8(2) 4_566 . ?
O1 Zn2 O2 76.40(13) 4_566 4_566 ?
O1 Zn2 O2 76.40(13) . . ?
O1 Zn2 O2 92.17(13) . 4_566 ?
O1 Zn2 O2 92.17(13) 4_566 . ?
O3 Zn2 O1 91.67(16) 4_566 . ?
O3 Zn2 O1 171.69(15) . . ?
O3 Zn2 O1 171.69(15) 4_566 4_566 ?
O3 Zn2 O1 91.67(16) . 4_566 ?
O3 Zn2 O3 88.0(3) . 4_566 ?
O3 Zn2 O2 96.13(15) . 4_566 ?
O3 Zn2 O2 95.37(15) . . ?
O3 Zn2 O2 95.36(15) 4_566 4_566 ?
O3 Zn2 O2 96.13(15) 4_566 . ?
O2 Zn2 O2 164.0(2) 4_566 . ?
O1 Zn1 O2 82.24(14) . . ?
O1 Zn1 N1 98.27(17) . 6_664 ?
O1 Zn1 N3 154.39(18) . . ?
O1 Zn1 N2 89.70(17) . . ?
O2 Zn1 N1 99.62(16) . 6_664 ?
O2 Zn1 N3 90.80(16) . . ?
O2 Zn1 N2 142.10(17) . . ?
N1 Zn1 N3 107.20(19) 6_664 . ?
N1 Zn1 N2 118.21(18) 6_664 . ?
N3 Zn1 N2 80.72(18) . . ?
Zn1 O1 Zn2 100.98(15) . . ?
C10 O1 Zn2 132.2(3) . . ?
C10 O1 Zn1 124.4(3) . . ?
Zn1 O2 Zn2 98.76(14) . . ?
C25 O2 Zn2 139.2(3) . . ?
C25 O2 Zn1 122.1(3) . . ?
C5 N1 Zn1 126.0(4) . 6_665 ?
C1 N1 Zn1 115.9(4) . 6_665 ?
C1 N1 C5 118.1(5) . . ?
C19 N3 Zn1 123.6(4) . . ?
C19 N3 C18 124.8(5) . . ?
C18 N3 Zn1 111.4(4) . . ?
C12 N2 Zn1 124.1(4) . . ?
C12 N2 C13 121.6(5) . . ?
C13 N2 Zn1 113.3(3) . . ?
O1 C10 C11 120.1(4) . . ?
O1 C10 C9 122.2(5) . . ?
C11 C10 C9 117.7(5) . . ?
O2 C25 C20 122.5(5) . . ?
O2 C25 C24 120.3(5) . . ?
C24 C25 C20 117.2(5) . . ?
C6 C11 C10 122.6(5) . . ?
C11 C6 C3 119.8(5) . . ?
C11 C6 C7 119.3(5) . . ?
C7 C6 C3 120.9(5) . . ?
C7 C8 C9 121.8(5) . . ?
N3 C19 C20 125.7(5) . . ?
C2 C3 C6 120.6(5) . . ?
C4 C3 C6 122.0(5) . . ?
C4 C3 C2 117.4(5) . . ?
C10 C9 C12 125.5(5) . . ?
C8 C9 C10 118.6(5) . . ?
C8 C9 C12 115.9(5) . . ?
N2 C12 C9 125.1(5) . . ?
C8 C7 C6 120.0(5) . . ?
N2 C13 C18 109.0(4) . . ?
N2 C13 C14 115.8(5) . . ?
C14 C13 C18 110.1(5) . . ?
N1 C5 C4 123.3(5) . . ?
C19 C20 C25 125.6(5) . . ?
C21 C20 C25 118.7(6) . . ?
C21 C20 C19 115.6(5) . . ?
C22 C21 C20 122.0(6) . . ?
N3 C18 C13 107.5(4) . . ?
N3 C18 C17 116.2(5) . . ?
C17 C18 C13 109.5(5) . . ?
N1 C1 C2 122.4(5) . . ?
C23 C24 C25 123.3(5) . . ?
C1 C2 C3 119.5(5) . . ?
C5 C4 C3 119.3(5) . . ?
C15 C14 C13 110.0(6) . . ?
C24 C23 C22 118.4(6) . . ?
C24 C23 C26 121.3(6) . . ?
C22 C23 C26 120.2(6) . . ?
C21 C22 C23 120.4(6) . . ?
C16 C17 C18 109.0(6) . . ?
C14 C15 C16 112.4(6) . . ?
C17 C16 C15 112.4(6) . . ?
N4 C29 C30 120.0 . . ?
C28 N4 C29 120.0 . . ?
N4 C28 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C26 C23 119.1(4) . . ?
C30 C26 C23 120.9(4) . . ?
C30 C26 C27 120.0 . . ?
C26 C30 C29 120.0 . . ?

_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_S-1
_database_code_depnum_ccdc_archive 'CCDC 2217710'
loop_
_audit_author_name
_audit_author_address
'wang xuezhi'
;Jinan University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N4 O3 Zn1.5'
_chemical_formula_sum            'C30 H28 N4 O3 Zn1.50'
_chemical_formula_weight         590.62
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONZn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   14.7259(2)
_cell_length_b                   17.3191(2)
_cell_length_c                   30.0077(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7653.14(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10757
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      74.6680
_cell_measurement_theta_min      2.9590
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19488
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.574
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  37.00   0.50    4.00    --    0.00  33.00-175.00   54
  2  ω    -39.00  -8.00   0.50    4.00    --    0.00 -33.00  25.00   62
  3  ω     46.00  71.00   0.50   17.00    --  102.90 -33.00  25.00   50
  4  ω     98.00 162.00   0.50   17.00    --  102.90  33.00-175.00  128
  5  ω    -17.00  34.00   0.50    4.00    --    0.00  82.00-180.00  102
  6  ω    -28.00  36.00   0.50    4.00    --    0.00  82.00  60.00  128
  7  ω    121.00 192.00   0.50   17.00    --  102.90  38.00 -90.00  142
  8  ω     15.00 125.00   0.50   17.00    --  102.90 -38.00 -60.00  220
  9  ω     14.00 127.00   0.50   17.00    --  102.90 -57.00-150.00  226
 10  ω     66.00 123.00   0.50   17.00    --  102.90 -57.00   0.00  114
 11  ω     17.00 125.00   0.50   17.00    --  102.90 -38.00-150.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0636403000
_diffrn_orient_matrix_UB_12      0.0095962000
_diffrn_orient_matrix_UB_13      0.0403756000
_diffrn_orient_matrix_UB_21      0.0726405000
_diffrn_orient_matrix_UB_22      -0.0361046000
_diffrn_orient_matrix_UB_23      0.0304600000
_diffrn_orient_matrix_UB_31      0.0401146000
_diffrn_orient_matrix_UB_32      0.0807827000
_diffrn_orient_matrix_UB_33      0.0087594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                7300
_reflns_number_total             7630
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 3080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7630
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.055
_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)+(0.0756P)²+8.2668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C4, C5, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C5 \\sim N1 \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4.a Rotating group:
 O3(H3a,H3b)
4.b Ternary CH refined with riding coordinates:
 C18(H18), C13(H13)
4.c Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C14(H14a,H14b), C16(H16a,H16b), C15(H15a,H15b)
4.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C21(H21), C11(H11), C22(H22), C19(H19), C30(H30),
 C27(H27), C28(H28), C29(H29), C8(H8), C7(H7), C2(H2), C1(H1), C5(H5), C4(H4)
4.e Fitted hexagon refined as free rotating group:
 C30(C26,C27,C28,N4,C29), C2(C1,N1,C5,C4,C3)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn2 Zn 0.500000 0.500000 0.72349(2) 0.03226(17) Uani 1 2 d S T P . .
Zn1 Zn 0.32940(3) 0.51264(3) 0.78830(2) 0.03410(15) Uani 1 1 d . . . . .
O2 O 0.44367(19) 0.57139(18) 0.77332(9) 0.0372(6) Uani 1 1 d . . . . .
O1 O 0.36523(19) 0.45238(16) 0.73314(10) 0.0353(6) Uani 1 1 d . . . . .
O3 O 0.5342(2) 0.4217(2) 0.67415(11) 0.0505(8) Uani 1 1 d . . . . .
H3A H 0.546274 0.373578 0.676979 0.076 Uiso 1 1 d GR . . . .
H3B H 0.539649 0.430395 0.646168 0.076 Uiso 1 1 d GR . . . .
N2 N 0.2590(3) 0.4192(2) 0.81223(12) 0.0408(8) Uani 1 1 d . . . . .
N3 N 0.3592(2) 0.5236(2) 0.85582(11) 0.0398(8) Uani 1 1 d . . . . .
C25 C 0.4776(2) 0.6262(2) 0.79834(14) 0.0334(8) Uani 1 1 d . . . . .
C24 C 0.5282(3) 0.6872(2) 0.77859(14) 0.0357(8) Uani 1 1 d . . . . .
H24 H 0.534442 0.688049 0.747755 0.043 Uiso 1 1 calc R . . . .
C10 C 0.3119(3) 0.3999(2) 0.71522(15) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.2332(3) 0.3623(2) 0.78860(17) 0.0412(9) Uani 1 1 d . . . . .
H12 H 0.200408 0.323427 0.802672 0.049 Uiso 1 1 calc R . . . .
C23 C 0.5683(3) 0.7447(3) 0.80304(15) 0.0378(9) Uani 1 1 d . . . . .
C21 C 0.5081(3) 0.6875(3) 0.86972(14) 0.0408(9) Uani 1 1 d . . . . .
H21 H 0.502146 0.687515 0.900573 0.049 Uiso 1 1 calc R . . . .
C20 C 0.4658(3) 0.6283(3) 0.84533(14) 0.0375(9) Uani 1 1 d . . . . .
C11 C 0.3132(3) 0.3874(3) 0.66921(15) 0.0426(9) Uani 1 1 d . . . . .
H11 H 0.352110 0.417229 0.651892 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5579(3) 0.7454(3) 0.85005(15) 0.0416(9) Uani 1 1 d . . . . .
H22 H 0.584254 0.784151 0.867185 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3202(3) 0.4623(3) 0.88375(14) 0.0419(9) Uani 1 1 d . . . . .
H18 H 0.364873 0.420583 0.886076 0.050 Uiso 1 1 calc R . . . .
C19 C 0.4167(3) 0.5707(3) 0.87140(14) 0.0393(9) Uani 1 1 d . . . . .
H19 H 0.428574 0.568500 0.901809 0.047 Uiso 1 1 calc R . . . .
C30 C 0.60447(15) 0.83077(17) 0.73799(9) 0.0422(9) Uani 1 1 d . . . . .
H30 H 0.553180 0.812124 0.723458 0.051 Uiso 1 1 calc R . . . .
C26 C 0.62500(17) 0.80541(14) 0.78077(8) 0.0365(8) Uani 1 1 d G . . . .
C27 C 0.70165(19) 0.83329(16) 0.80249(7) 0.0399(9) Uani 1 1 d G . . . .
H27 H 0.715394 0.816316 0.831111 0.048 Uiso 1 1 calc R . . . .
C28 C 0.75777(16) 0.88652(16) 0.78144(8) 0.0424(9) Uani 1 1 d G . . . .
H28 H 0.809056 0.905170 0.795972 0.051 Uiso 1 1 calc R . . . .
N4 N 0.73724(15) 0.91188(14) 0.73866(8) 0.0368(7) Uani 1 1 d G . . . .
C29 C 0.66058(17) 0.88401(16) 0.71694(7) 0.0421(9) Uani 1 1 d G . . . .
H29 H 0.646843 0.900979 0.688317 0.050 Uiso 1 1 calc R . . . .
C9 C 0.2512(3) 0.3534(3) 0.74140(16) 0.0398(9) Uani 1 1 d . . . . .
C13 C 0.2340(3) 0.4297(3) 0.85977(15) 0.0446(10) Uani 1 1 d . . . . .
H13 H 0.186018 0.468813 0.861418 0.054 Uiso 1 1 calc R . . . .
C8 C 0.1987(3) 0.2957(3) 0.72032(18) 0.0465(10) Uani 1 1 d . . . . .
H8 H 0.159815 0.265207 0.737215 0.056 Uiso 1 1 calc R . . . .
C6 C 0.2593(3) 0.3325(3) 0.64796(17) 0.0475(11) Uani 1 1 d . . . . .
C17 C 0.2931(4) 0.4862(3) 0.93065(15) 0.0546(12) Uani 1 1 d . . . . .
H17A H 0.247616 0.526630 0.929334 0.066 Uiso 1 1 calc R . . . .
H17B H 0.345640 0.506168 0.946422 0.066 Uiso 1 1 calc R . . . .
C7 C 0.2048(4) 0.2840(3) 0.67416(19) 0.0517(12) Uani 1 1 d . . . . .
H7 H 0.172551 0.243908 0.660881 0.062 Uiso 1 1 calc R . . . .
C14 C 0.2005(4) 0.3575(3) 0.88331(18) 0.0564(13) Uani 1 1 d . . . . .
H14A H 0.146331 0.338322 0.868676 0.068 Uiso 1 1 calc R . . . .
H14B H 0.246714 0.317664 0.881927 0.068 Uiso 1 1 calc R . . . .
C16 C 0.2551(5) 0.4161(4) 0.95526(17) 0.0686(17) Uani 1 1 d . . . . .
H16A H 0.303820 0.379332 0.960037 0.082 Uiso 1 1 calc R . . . .
H16B H 0.233406 0.432500 0.984281 0.082 Uiso 1 1 calc R . . . .
C15 C 0.1796(5) 0.3766(4) 0.93136(18) 0.0644(15) Uani 1 1 d . . . . .
H15A H 0.126245 0.409338 0.932321 0.077 Uiso 1 1 calc R . . . .
H15B H 0.165107 0.329098 0.946975 0.077 Uiso 1 1 calc R . . . .
C2 C 0.2189(5) 0.2588(3) 0.57873(17) 0.116(3) Uani 1 1 d . U . . .
H2 H 0.193994 0.220148 0.596418 0.140 Uiso 1 1 calc R . . . .
C1 C 0.2156(5) 0.2527(3) 0.53257(18) 0.136(4) Uani 1 1 d G U . . .
H1 H 0.188498 0.209920 0.519378 0.164 Uiso 1 1 calc R . . . .
N1 N 0.2528(5) 0.3105(4) 0.50613(11) 0.106(2) Uani 1 1 d G U . . .
C5 C 0.2933(6) 0.3744(3) 0.52585(13) 0.133(4) Uani 1 1 d G U . . .
H5 H 0.318198 0.413128 0.508163 0.160 Uiso 1 1 calc R . . . .
C4 C 0.2966(5) 0.3806(3) 0.57201(14) 0.130(5) Uani 1 1 d G U . . .
H4 H 0.323695 0.423357 0.585203 0.156 Uiso 1 1 calc R . . . .
C3 C 0.2594(4) 0.3228(3) 0.59845(11) 0.0663(15) Uani 1 1 d G . . . .


_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
Zn2 O2 2.110(3) 2_665 ?
Zn2 O2 2.110(3) . ?
Zn2 O1 2.169(3) 2_665 ?
Zn2 O1 2.169(3) . ?
Zn2 O3 2.070(3) . ?
Zn2 O3 2.070(3) 2_665 ?
Zn1 O2 2.017(3) . ?
Zn1 O1 2.026(3) . ?
Zn1 N2 2.052(4) . ?
Zn1 N3 2.082(4) . ?
Zn1 N4 2.051(4) 8_466 ?
O2 C25 1.309(5) . ?
O1 C10 1.317(5) . ?
N2 C12 1.272(6) . ?
N2 C13 1.484(6) . ?
N3 C18 1.470(5) . ?
N3 C19 1.265(6) . ?
C25 C24 1.422(6) . ?
C25 C20 1.421(6) . ?
C24 C23 1.371(6) . ?
C10 C11 1.398(6) . ?
C10 C9 1.436(6) . ?
C12 C9 1.449(7) . ?
C23 C22 1.419(6) . ?
C23 C26 1.500(5) . ?
C21 C20 1.405(6) . ?
C21 C22 1.376(7) . ?
C20 C19 1.459(6) . ?
C11 C6 1.393(6) . ?
C18 C13 1.565(7) . ?
C18 C17 1.520(6) . ?
C30 C26 1.3900 . ?
C30 C29 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 N4 1.3900 . ?
N4 C29 1.3900 . ?
C9 C8 1.413(6) . ?
C13 C14 1.518(7) . ?
C8 C7 1.403(8) . ?
C6 C7 1.404(8) . ?
C6 C3 1.495(6) . ?
C17 C16 1.528(8) . ?
C14 C15 1.511(7) . ?
C16 C15 1.489(9) . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 N1 1.3900 . ?
N1 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn2 O2 89.76(17) 2_665 . ?
O2 Zn2 O1 92.42(11) . 2_665 ?
O2 Zn2 O1 92.42(11) 2_665 . ?
O2 Zn2 O1 76.61(11) 2_665 2_665 ?
O2 Zn2 O1 76.61(11) . . ?
O1 Zn2 O1 164.64(16) . 2_665 ?
O3 Zn2 O2 91.56(13) 2_665 . ?
O3 Zn2 O2 170.54(13) 2_665 2_665 ?
O3 Zn2 O2 91.56(13) . 2_665 ?
O3 Zn2 O2 170.54(13) . . ?
O3 Zn2 O1 93.98(12) . . ?
O3 Zn2 O1 93.98(12) 2_665 2_665 ?
O3 Zn2 O1 97.00(12) 2_665 . ?
O3 Zn2 O1 96.99(12) . 2_665 ?
O3 Zn2 O3 88.7(2) . 2_665 ?
O2 Zn1 O1 81.98(11) . . ?
O2 Zn1 N2 153.83(14) . . ?
O2 Zn1 N3 89.70(13) . . ?
O2 Zn1 N4 98.2(4) . 8_466 ?
O1 Zn1 N2 90.65(13) . . ?
O1 Zn1 N3 141.90(13) . . ?
O1 Zn1 N4 100.3(3) . 8_466 ?
N2 Zn1 N3 80.68(14) . . ?
N4 Zn1 N2 107.8(4) 8_466 . ?
N4 Zn1 N3 117.7(3) 8_466 . ?
Zn1 O2 Zn2 100.97(12) . . ?
C25 O2 Zn2 132.9(2) . . ?
C25 O2 Zn1 123.8(2) . . ?
Zn1 O1 Zn2 98.72(11) . . ?
C10 O1 Zn2 138.9(3) . . ?
C10 O1 Zn1 122.3(2) . . ?
C12 N2 Zn1 124.5(3) . . ?
C12 N2 C13 123.8(4) . . ?
C13 N2 Zn1 111.4(3) . . ?
C18 N3 Zn1 114.0(3) . . ?
C19 N3 Zn1 124.0(3) . . ?
C19 N3 C18 121.1(4) . . ?
O2 C25 C24 120.0(4) . . ?
O2 C25 C20 122.8(4) . . ?
C20 C25 C24 117.2(4) . . ?
C23 C24 C25 122.9(4) . . ?
O1 C10 C11 120.1(4) . . ?
O1 C10 C9 122.3(4) . . ?
C11 C10 C9 117.5(4) . . ?
N2 C12 C9 124.9(4) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 C26 120.7(4) . . ?
C22 C23 C26 119.8(4) . . ?
C22 C21 C20 123.0(4) . . ?
C25 C20 C19 125.0(4) . . ?
C21 C20 C25 118.8(4) . . ?
C21 C20 C19 116.0(4) . . ?
C6 C11 C10 123.4(4) . . ?
C21 C22 C23 118.5(4) . . ?
N3 C18 C13 108.4(3) . . ?
N3 C18 C17 115.7(4) . . ?
C17 C18 C13 108.2(4) . . ?
N3 C19 C20 125.1(4) . . ?
C26 C30 C29 120.0 . . ?
C30 C26 C23 120.8(2) . . ?
C30 C26 C27 120.0 . . ?
C27 C26 C23 119.1(2) . . ?
C28 C27 C26 120.0 . . ?
N4 C28 C27 120.0 . . ?
C28 N4 Zn1 114.94(13) . 8_566 ?
C28 N4 C29 120.0 . . ?
C29 N4 Zn1 125.02(13) . 8_566 ?
N4 C29 C30 120.0 . . ?
C10 C9 C12 126.1(4) . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 C12 114.4(4) . . ?
N2 C13 C18 106.6(3) . . ?
N2 C13 C14 115.3(4) . . ?
C14 C13 C18 110.3(4) . . ?
C7 C8 C9 120.7(4) . . ?
C11 C6 C7 118.6(5) . . ?
C11 C6 C3 122.1(5) . . ?
C7 C6 C3 119.3(4) . . ?
C18 C17 C16 109.1(5) . . ?
C8 C7 C6 120.2(4) . . ?
C15 C14 C13 109.3(5) . . ?
C15 C16 C17 114.0(5) . . ?
C16 C15 C14 114.1(5) . . ?
C1 C2 C3 120.0 . . ?
N1 C1 C2 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C2 C3 C6 120.8(3) . . ?
C4 C3 C6 119.1(3) . . ?
C4 C3 C2 120.0 . . ?

_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 -0.926 -0.503 -0.975 3297.6 926.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.915
_oxdiff_exptl_absorpt_empirical_full_min 0.681

