# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_ch-2-46_frac2x
_database_code_depnum_ccdc_archive 'CCDC 2341663'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 N2 O2'
_chemical_formula_sum            'C34 H28 N2 O2'
_chemical_formula_weight         496.58
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5595(2)
_cell_length_b                   9.8314(2)
_cell_length_c                   14.8304(3)
_cell_angle_alpha                91.417(2)
_cell_angle_beta                 97.094(2)
_cell_angle_gamma                110.267(2)
_cell_volume                     1294.09(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5830
_cell_measurement_theta_min      3.0040
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.288
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4641
_reflns_number_total             5350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.051
_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)+(0.0687P)²+0.3413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(H31C)=Sof(H31D)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C31(H31A,H31B), C31(H31C,H31D)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C3(H3), C20(H20), C25(H25), C23(H23), C30(H30), C7(H7), C27(H27),
 C24(H24), C15(H15), C12(H12), C10(H10), C29(H29), C8(H8), C28(H28), C9(H9),
 C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C)
;
_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
O1 O 0.31196(10) 0.40403(10) 0.58118(6) 0.0333(2) Uani 1 1 d . . . . .
O2 O 0.66325(11) 0.74174(10) 0.70495(6) 0.0370(2) Uani 1 1 d . . . . .
N2 N 0.30695(16) 0.90723(13) 1.08976(8) 0.0436(3) Uani 1 1 d . . . . .
N1 N 0.73301(16) 0.08805(15) 0.29922(8) 0.0469(3) Uani 1 1 d . . . . .
C16 C 0.49711(14) 0.51789(14) 0.74066(8) 0.0291(3) Uani 1 1 d . . . . .
C17 C 0.38769(14) 0.43483(14) 0.79418(8) 0.0291(3) Uani 1 1 d . . . . .
C1 C 0.54512(14) 0.44324(13) 0.66762(9) 0.0293(3) Uani 1 1 d . . . . .
C18 C 0.34363(14) 0.50500(14) 0.86559(8) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.44768(14) 0.38471(13) 0.58842(9) 0.0295(3) Uani 1 1 d . . . . .
C21 C 0.55787(14) 0.66668(14) 0.75784(9) 0.0312(3) Uani 1 1 d . . . . .
C5 C 0.73045(15) 0.35168(14) 0.60951(9) 0.0318(3) Uani 1 1 d . . . . .
C26 C 0.36872(15) 0.74187(14) 0.95251(9) 0.0313(3) Uani 1 1 d . . . . .
C6 C 0.68875(14) 0.42776(14) 0.67906(9) 0.0310(3) Uani 1 1 d . . . . .
C19 C 0.40837(14) 0.65958(14) 0.87978(8) 0.0299(3) Uani 1 1 d . . . . .
C22 C 0.32227(15) 0.28170(14) 0.77987(9) 0.0328(3) Uani 1 1 d . . . . .
H22 H 0.350076 0.233739 0.732527 0.039 Uiso 1 1 calc R . . . .
C3 C 0.48967(14) 0.31347(13) 0.51835(9) 0.0302(3) Uani 1 1 d . . . . .
H3 H 0.421104 0.275635 0.464041 0.036 Uiso 1 1 calc R . . . .
C11 C 0.66612(15) 0.22685(14) 0.44877(9) 0.0333(3) Uani 1 1 d . . . . .
C4 C 0.62803(15) 0.29796(14) 0.52739(9) 0.0309(3) Uani 1 1 d . . . . .
C20 C 0.51157(15) 0.73740(14) 0.82635(9) 0.0319(3) Uani 1 1 d . . . . .
H20 H 0.552510 0.840393 0.835553 0.038 Uiso 1 1 calc R . . . .
C25 C 0.23586(15) 0.41803(15) 0.91791(9) 0.0346(3) Uani 1 1 d . . . . .
H25 H 0.204891 0.463582 0.964962 0.042 Uiso 1 1 calc R . . . .
C23 C 0.22044(17) 0.20105(15) 0.83212(10) 0.0378(3) Uani 1 1 d . . . . .
H23 H 0.179548 0.098242 0.821481 0.045 Uiso 1 1 calc R . . . .
C30 C 0.38991(17) 0.71490(15) 1.04368(9) 0.0369(3) Uani 1 1 d . . . . .
H30 H 0.426137 0.639556 1.061378 0.044 Uiso 1 1 calc R . . . .
C7 C 0.79280(16) 0.48506(16) 0.75927(9) 0.0366(3) Uani 1 1 d . . . . .
H7 H 0.767231 0.536912 0.805614 0.044 Uiso 1 1 calc R . . . .
C27 C 0.31657(17) 0.85465(15) 0.93171(9) 0.0382(3) Uani 1 1 d . . . . .
H27 H 0.300739 0.877749 0.870353 0.046 Uiso 1 1 calc R . . . .
C24 C 0.17555(17) 0.27008(15) 0.90211(10) 0.0393(3) Uani 1 1 d . . . . .
H24 H 0.103756 0.213914 0.938056 0.047 Uiso 1 1 calc R . . . .
C34 C 0.19873(15) 0.32945(15) 0.50615(10) 0.0367(3) Uani 1 1 d . . . . .
H34A H 0.244765 0.341586 0.449257 0.044 Uiso 1 1 calc R . . . .
H34B H 0.119757 0.373705 0.499873 0.044 Uiso 1 1 calc R . . . .
C15 C 0.79622(17) 0.29002(17) 0.41010(10) 0.0409(3) Uani 1 1 d . . . . .
H15 H 0.866242 0.382525 0.433733 0.049 Uiso 1 1 calc R . . . .
C12 C 0.56677(17) 0.09406(16) 0.40691(10) 0.0395(3) Uani 1 1 d . . . . .
H12 H 0.473248 0.047748 0.428309 0.047 Uiso 1 1 calc R . . . .
C10 C 0.87125(16) 0.33077(17) 0.62628(10) 0.0409(3) Uani 1 1 d . . . . .
H10 H 0.898003 0.276286 0.582005 0.049 Uiso 1 1 calc R . . . .
C29 C 0.35750(18) 0.79940(16) 1.10873(10) 0.0419(3) Uani 1 1 d . . . . .
H29 H 0.372360 0.778949 1.170719 0.050 Uiso 1 1 calc R . . . .
C8 C 0.92941(17) 0.46709(18) 0.77120(10) 0.0447(3) Uani 1 1 d . . . . .
H8 H 0.998489 0.508699 0.824807 0.054 Uiso 1 1 calc R . . . .
C28 C 0.28800(19) 0.93296(17) 1.00190(10) 0.0440(4) Uani 1 1 d . . . . .
H28 H 0.252714 1.009768 0.986462 0.053 Uiso 1 1 calc R . . . .
C9 C 0.96851(17) 0.38702(19) 0.70430(11) 0.0469(4) Uani 1 1 d . . . . .
H9 H 1.062312 0.372515 0.713748 0.056 Uiso 1 1 calc R . . . .
C14 C 0.82367(19) 0.21755(18) 0.33676(10) 0.0460(4) Uani 1 1 d . . . . .
H14 H 0.913651 0.263754 0.311599 0.055 Uiso 1 1 calc R . . . .
C31 C 0.76264(19) 0.88626(17) 0.73860(11) 0.0481(4) Uani 1 1 d . . . . .
H31A H 0.702503 0.944764 0.755328 0.058 Uiso 0.796(5) 1 calc R . P A 1
H31B H 0.820762 0.934106 0.690163 0.058 Uiso 0.796(5) 1 calc R . P A 1
H31C H 0.701263 0.946481 0.749475 0.058 Uiso 0.204(5) 1 calc R . P A 2
H31D H 0.820222 0.880636 0.797759 0.058 Uiso 0.204(5) 1 calc R . P A 2
C13 C 0.6048(2) 0.02993(18) 0.33410(11) 0.0462(4) Uani 1 1 d . . . . .
H13 H 0.535488 -0.060963 0.307355 0.055 Uiso 1 1 calc R . . . .
C35 C 0.12801(18) 0.17098(18) 0.51853(13) 0.0512(4) Uani 1 1 d . . . . .
H35A H 0.043762 0.126463 0.469714 0.077 Uiso 1 1 calc GR . . . .
H35B H 0.090912 0.158422 0.577607 0.077 Uiso 1 1 calc GR . . . .
H35C H 0.202982 0.124129 0.516387 0.077 Uiso 1 1 calc GR . . . .
C33 C 0.8701(2) 0.8796(3) 0.82124(17) 0.0618(8) Uani 0.796(5) 1 d . . P A 1
H33A H 0.812358 0.830198 0.868571 0.093 Uiso 0.796(5) 1 calc GR . P A 1
H33B H 0.934369 0.978500 0.844691 0.093 Uiso 0.796(5) 1 calc GR . P A 1
H33C H 0.933053 0.825805 0.803829 0.093 Uiso 0.796(5) 1 calc GR . P A 1
C32 C 0.8667(10) 0.9564(10) 0.6775(7) 0.059(3) Uani 0.204(5) 1 d . . P A 2
H32A H 0.928716 0.898039 0.666884 0.088 Uiso 0.204(5) 1 calc GR . P A 2
H32B H 0.931589 1.053080 0.704536 0.088 Uiso 0.204(5) 1 calc GR . P A 2
H32C H 0.810632 0.965871 0.619531 0.088 Uiso 0.204(5) 1 calc GR . 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
O1 C2 1.3668(15) . ?
O1 C34 1.4353(16) . ?
O2 C21 1.3724(15) . ?
O2 C31 1.4433(18) . ?
N2 C29 1.331(2) . ?
N2 C28 1.3357(19) . ?
N1 C14 1.328(2) . ?
N1 C13 1.335(2) . ?
C16 C17 1.4270(18) . ?
C16 C1 1.4965(16) . ?
C16 C21 1.3778(18) . ?
C17 C18 1.4319(16) . ?
C17 C22 1.4148(18) . ?
C1 C2 1.3796(19) . ?
C1 C6 1.4233(17) . ?
C18 C19 1.4273(18) . ?
C18 C25 1.4193(18) . ?
C2 C3 1.4119(16) . ?
C21 C20 1.4146(17) . ?
C5 C6 1.4325(17) . ?
C5 C4 1.4270(19) . ?
C5 C10 1.4239(19) . ?
C26 C19 1.4940(16) . ?
C26 C30 1.3881(19) . ?
C26 C27 1.3909(18) . ?
C6 C7 1.4171(19) . ?
C19 C20 1.3736(18) . ?
C22 C23 1.3634(19) . ?
C3 C4 1.3740(17) . ?
C11 C4 1.4905(17) . ?
C11 C15 1.386(2) . ?
C11 C12 1.395(2) . ?
C25 C24 1.368(2) . ?
C23 C24 1.4139(19) . ?
C30 C29 1.3889(18) . ?
C7 C8 1.368(2) . ?
C27 C28 1.3882(18) . ?
C34 C35 1.494(2) . ?
C15 C14 1.3860(19) . ?
C12 C13 1.3850(19) . ?
C10 C9 1.362(2) . ?
C8 C9 1.415(2) . ?
C31 C33 1.517(3) . ?
C31 C32 1.436(9) . ?

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
C2 O1 C34 118.53(10) . . ?
C21 O2 C31 117.81(10) . . ?
C29 N2 C28 116.12(12) . . ?
C14 N1 C13 115.71(12) . . ?
C17 C16 C1 120.04(11) . . ?
C21 C16 C17 119.00(11) . . ?
C21 C16 C1 120.96(11) . . ?
C16 C17 C18 120.42(11) . . ?
C22 C17 C16 121.40(11) . . ?
C22 C17 C18 118.17(11) . . ?
C2 C1 C16 119.83(11) . . ?
C2 C1 C6 118.91(11) . . ?
C6 C1 C16 121.24(11) . . ?
C19 C18 C17 118.36(11) . . ?
C25 C18 C17 118.56(12) . . ?
C25 C18 C19 123.07(11) . . ?
O1 C2 C1 116.16(10) . . ?
O1 C2 C3 122.66(11) . . ?
C1 C2 C3 121.14(11) . . ?
O2 C21 C16 116.86(11) . . ?
O2 C21 C20 122.17(11) . . ?
C16 C21 C20 120.97(12) . . ?
C4 C5 C6 118.63(11) . . ?
C10 C5 C6 118.38(12) . . ?
C10 C5 C4 122.98(12) . . ?
C30 C26 C19 121.77(11) . . ?
C30 C26 C27 117.24(12) . . ?
C27 C26 C19 120.90(11) . . ?
C1 C6 C5 120.31(12) . . ?
C7 C6 C1 121.23(11) . . ?
C7 C6 C5 118.46(11) . . ?
C18 C19 C26 122.02(11) . . ?
C20 C19 C18 120.13(11) . . ?
C20 C19 C26 117.85(11) . . ?
C23 C22 C17 121.84(12) . . ?
C4 C3 C2 121.10(12) . . ?
C15 C11 C4 122.94(13) . . ?
C15 C11 C12 116.08(12) . . ?
C12 C11 C4 120.90(12) . . ?
C5 C4 C11 122.40(11) . . ?
C3 C4 C5 119.83(11) . . ?
C3 C4 C11 117.76(12) . . ?
C19 C20 C21 121.07(12) . . ?
C24 C25 C18 121.49(12) . . ?
C22 C23 C24 120.15(13) . . ?
C26 C30 C29 119.21(13) . . ?
C8 C7 C6 121.22(13) . . ?
C28 C27 C26 119.04(13) . . ?
C25 C24 C23 119.79(13) . . ?
O1 C34 C35 112.08(12) . . ?
C11 C15 C14 119.66(15) . . ?
C13 C12 C11 119.84(14) . . ?
C9 C10 C5 121.57(13) . . ?
N2 C29 C30 124.19(13) . . ?
C7 C8 C9 120.47(14) . . ?
N2 C28 C27 124.20(13) . . ?
C10 C9 C8 119.79(13) . . ?
N1 C14 C15 124.58(15) . . ?
O2 C31 C33 110.34(15) . . ?
C32 C31 O2 113.4(4) . . ?
N1 C13 C12 124.00(15) . . ?

_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_hmt_3_24_4
_database_code_depnum_ccdc_archive 'CCDC 2341664'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N O5 Zn'
_chemical_formula_sum            'C26 H20 N O5 Zn'
_chemical_formula_weight         491.80
_chemical_absolute_configuration ad
_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.11130(10)
_cell_length_b                   13.42280(10)
_cell_length_c                   22.5464(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3967.95(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33767
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.6670
_cell_measurement_theta_min      3.8280
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65687
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.068
_diffrn_reflns_theta_min         3.833
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  24.00   0.50    0.09    --  -48.05  38.00  90.00  136
  2  ω    -82.00 -13.00   0.50    0.09    --  -48.05 125.00 -90.00  138
  3  ω   -120.00 -76.00   0.50    0.09    --  -48.05-125.00 -60.00   88
  4  ω    -44.00  24.00   0.50    0.09    --  -48.05  38.00-150.00  136
  5  ω    -44.00  24.00   0.50    0.09    --  -48.05  38.00 -30.00  136
  6  ω    -85.00 -14.00   0.50    0.09    --  -48.05 125.00-180.00  142
  7  ω     44.00  70.00   0.50    0.09    --   48.05 -99.00  90.00   52
  8  ω    -51.00 -26.00   0.50    0.37    --  -86.25  45.00 150.00   50
  9  ω   -119.00 -92.00   0.50    0.37    --  -86.25 -15.00-120.00   54
 10  ω   -135.00-107.00   0.50    0.37    --  -86.25 -15.00 -30.00   56
 11  ω     44.00  69.00   0.50    0.37    --  107.75 -61.00 120.00   50
 12  ω     38.00 106.00   0.50    0.37    --  107.75 -94.00   0.00  136
 13  ω    102.00 171.00   0.50    0.37    --  107.75  45.00 -90.00  138
 14  ω     38.00  64.00   0.50    0.37    --  107.75 -95.00  63.66   52
 15  ω     36.00  67.00   0.50    0.37    --  107.75 -61.00  60.00   62
 16  ω    100.00 151.00   0.50    0.37    --  107.75  15.00 120.00  102
 17  ω     40.00  73.00   0.50    0.37    --  107.75 -97.00-104.52   66
 18  ω     97.00 124.00   0.50    0.37    --  107.75  45.00   0.00   54
 19  ω     36.00 107.00   0.50    0.37    --  107.75   0.00  90.00  142
 20  ω     49.00  75.00   0.50    0.37    --  107.75 -94.00-150.00   52
 21  ω    121.00 162.00   0.50    0.37    --  107.75   0.00  90.00   82
 22  ω     38.00 110.00   0.50    0.37    --  107.75-125.00-150.00  144
 23  ω     62.00  88.00   0.50    0.37    --  107.75 -77.00 -90.00   52
 24  ω    102.00 150.00   0.50    0.37    --  107.75  45.00 120.00   96
 25  ω     78.00 111.00   0.50    0.37    --  107.75-125.00-120.00   66
 26  ω     44.00  79.00   0.50    0.37    --  107.75-125.00 -90.00   70
 27  ω     45.00  71.00   0.50    0.37    --  107.75 -94.00 -60.00   52
 28  ω    117.00 167.00   0.50    0.37    --  107.75 125.00 -90.00  100
 29  ω     38.00  66.00   0.50    0.37    --  107.75 -77.00  30.00   56
 30  ω     36.00  66.00   0.50    0.37    --  107.75 -94.00 -90.00   60
 31  ω     98.00 178.00   0.50    0.37    --  107.75  30.00 -60.00  160
 32  ω     36.00 106.00   0.50    0.37    --  107.75-100.00 -19.44  140
 33  ω     42.00  69.00   0.50    0.37    --  107.75 -94.00 150.00   54
 34  ω     39.00  72.00   0.50    0.37    --  107.75 -77.00 -60.00   66
 35  ω    101.00 178.00   0.50    0.37    --  107.75  30.00-150.00  154
 36  ω     39.00  65.00   0.50    0.37    --  107.75 -77.00  60.00   52
 37  ω     75.00 100.00   0.50    0.37    --  107.75 -94.00 150.00   50
 38  ω     80.00 106.00   0.50    0.37    --  107.75 -94.00  30.00   52
 39  ω     46.00  71.00   0.50    0.37    --  107.75 -61.00-120.00   50
 40  ω     76.00 106.00   0.50    0.37    --  107.75 -94.00 -90.00   60
 41  ω     79.00 106.00   0.50    0.37    --  107.75 -94.00-150.00   54
 42  ω     36.00  63.00   0.50    0.37    --  107.75 -94.00  90.00   54
 43  ω     73.00 105.00   0.50    0.37    --  107.75 -94.00  90.00   64
 44  ω    106.00 131.00   0.50    0.37    --  107.75 125.00 120.00   50
 45  ω    145.00 171.00   0.50    0.37    --  107.75 125.00 120.00   52
 46  ω    113.00 158.00   0.50    0.37    --  107.75  77.00-180.00   90
 47  ω     71.00 105.00   0.50    0.37    --  107.75 -95.00  63.66   68
 48  ω     41.00  67.00   0.50    0.37    --  107.75 -61.00  90.00   52
 49  ω     37.00  68.00   0.50    0.37    --  107.75 -61.00   0.00   62
 50  ω    101.00 163.00   0.50    0.37    --  107.75  30.00  30.00  124
 51  ω     81.00 106.00   0.50    0.37    --  107.75 -97.00-104.52   50
 52  ω     46.00  71.00   0.50    0.37    --  107.75 -77.00  90.00   50
 53  ω     36.00  70.00   0.50    0.37    --  107.75 -94.00-120.00   68
 54  ω     77.00 103.00   0.50    0.37    --  107.75 -94.00-120.00   52
 55  ω     81.00 106.00   0.50    0.37    --  107.75 -98.00 122.63   50
 56  ω     77.00 102.00   0.50    0.37    --  107.75 -94.00 -60.00   50
 57  ω     53.00 108.00   0.50    0.37    --  107.75-109.00-145.43  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                7834
_reflns_number_total             8420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8420
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.199
_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)+(0.1203P)²+0.6102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1691
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(5)
 0.16(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C10, O100}
{C00T, O101}
4. Uiso/Uaniso restraints and constraints
Zn01 \\sim N007 \\sim C7 \\sim C1 \\sim C1AA \\sim C00P \\sim C00Q \\sim C18
\\sim C17 \\sim C13 \\sim C00V \\sim C00R \\sim C10 \\sim C00N \\sim C00M \\sim
C19 \\sim C00T \\sim C20 \\sim C0AA \\sim C5 \\sim C00S \\sim C00J \\sim C00G
\\sim C00O \\sim C00L \\sim N00B \\sim C16: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.08 within 1.7A
Uanis(C10) = Uanis(O100)
Uanis(C00T) = Uanis(O101)
5. Others
 Sof(C1)=Sof(H1)=1-FVAR(1)
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C1AA)=Sof(H1AA)=1-FVAR(2)
 Sof(C16)=Sof(H16)=FVAR(2)
 Fixed Sof: C00T(0.5) O100(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C10(0.5)
 O101(0.5) C0AA(0.5) H0AA(0.5) C5(0.5) H5(0.5)
6.a Ternary CH refined with riding coordinates:
 C009(H009)
6.b Secondary CH2 refined with riding coordinates:
 C00F(H00D,H00E), C00H(H00F,H00G)
6.c Aromatic/amide H refined with riding coordinates:
 C00L(H00N), C00O(H00O), C17(H17), C18(H18), C0AA(H0AA), C5(H5), C7(H7),
 C16(H16), C1AA(H1AA), C1(H1)
6.d Fitted hexagon refined as free rotating group:
 C00V(O100,C13,C17,C18,C00R), C19(O101,C20,C0AA,C5,C00S)
6.e Idealised Me refined as rotating group:
 C00E(H00A,H00B,H00C), C00I(H00H,H00I,H00J), C00K(H00K,H00L,H00M)
;
_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 0.500000 0.500000 0.06726(2) 0.03767(17) Uani 1 2 d S T P A .
Zn02 Zn 0.000000 1.000000 0.06014(2) 0.04077(17) Uani 1 2 d S T P . .
O003 O 0.34794(17) 0.52057(18) -0.04574(14) 0.0556(6) Uani 1 1 d . . . . .
O004 O 0.0461(2) 0.85689(18) -0.05295(13) 0.0557(6) Uani 1 1 d . . . . .
O005 O 0.02000(19) 0.85282(17) 0.04362(13) 0.0558(6) Uani 1 1 d . . . . .
O006 O 0.35570(19) 0.5468(2) 0.05151(15) 0.0608(7) Uani 1 1 d . . . . .
N007 N 0.500000 0.500000 0.15683(17) 0.0792(14) Uani 1 2 d S TU P . .
C008 C 0.0444(2) 0.8131(2) -0.00430(17) 0.0473(7) Uani 1 1 d . . . . .
C009 C 0.0714(2) 0.7032(2) -0.0027(2) 0.0592(10) Uani 1 1 d . . . . .
H009 H 0.023235 0.670081 0.025527 0.071 Uiso 1 1 calc R U . . .
C00A C 0.3092(2) 0.5441(2) 0.00332(19) 0.0507(8) Uani 1 1 d . . . . .
N00B N 0.500000 0.500000 0.84991(19) 0.0922(18) Uani 1 2 d S TU P . .
C00C C 0.1970(2) 0.5733(2) 0.0047(3) 0.0763(15) Uani 1 1 d . . . . .
C00D C 0.1828(3) 0.6862(3) 0.0216(2) 0.0645(11) Uani 1 1 d . . . . .
C00E C 0.2572(2) 0.7491(3) -0.0122(4) 0.073(2) Uani 1 1 d . . . . .
H00A H 0.247269 0.738778 -0.054872 0.109 Uiso 1 1 calc R U . . .
H00B H 0.326917 0.730119 -0.001334 0.109 Uiso 1 1 calc R U . . .
H00C H 0.246103 0.819443 -0.002608 0.109 Uiso 1 1 calc R U . . .
C00F C 0.0666(3) 0.6492(3) -0.0584(3) 0.0863(17) Uani 1 1 d . . . . .
H00D H 0.086473 0.693016 -0.091742 0.104 Uiso 1 1 calc R U . . .
H00E H -0.003336 0.624255 -0.065526 0.104 Uiso 1 1 calc R U . . .
C00G C 0.500000 0.500000 0.7272(4) 0.166(3) Uani 1 2 d S TU P . .
C00H C 0.1416(5) 0.5621(5) -0.0525(4) 0.131(3) Uani 1 1 d . . . . .
H00F H 0.104152 0.498094 -0.053170 0.157 Uiso 1 1 calc R U . . .
H00G H 0.190462 0.562734 -0.085942 0.157 Uiso 1 1 calc R U . . .
C00I C 0.1495(4) 0.5104(5) 0.0572(5) 0.160(5) Uani 1 1 d . . . . .
H00H H 0.171083 0.440772 0.053632 0.240 Uiso 1 1 calc R U . . .
H00I H 0.074960 0.514187 0.055429 0.240 Uiso 1 1 calc R U . . .
H00J H 0.173193 0.537345 0.095238 0.240 Uiso 1 1 calc R U . . .
C00J C 0.500000 0.500000 0.6611(4) 0.185(3) Uani 1 2 d S TU P . .
C00K C 0.1979(6) 0.7153(6) 0.0864(3) 0.118(3) Uani 1 1 d . . . . .
H00K H 0.173904 0.783688 0.092585 0.176 Uiso 1 1 calc R U . . .
H00L H 0.270419 0.711011 0.096569 0.176 Uiso 1 1 calc R U . . .
H00M H 0.158907 0.669869 0.111834 0.176 Uiso 1 1 calc R U . . .
C00L C 0.5780(7) 0.5337(7) 0.8194(2) 0.130(2) Uani 1 1 d . U . . .
H00N H 0.634300 0.561481 0.840117 0.156 Uiso 1 1 calc R U . . .
C00M C 0.500000 0.500000 0.5388(5) 0.213(3) Uani 1 2 d S TU P . .
C00N C 0.500000 0.500000 0.4697(6) 0.212(3) Uani 1 2 d S TU P . .
C00O C 0.5808(8) 0.5300(9) 0.7578(3) 0.153(2) Uani 1 1 d . U . . .
H00O H 0.641106 0.549243 0.737429 0.184 Uiso 1 1 calc R U . . .
C00P C 0.500000 0.500000 0.2808(4) 0.132(2) Uani 1 2 d S TU P . .
C00Q C 0.500000 0.500000 0.3473(4) 0.166(3) Uani 1 2 d S TU P . .
C00T C 0.5022(14) 0.6713(11) 0.5354(3) 0.228(3) Uani 0.5 1 d . U P . .
C00V C 0.5961(7) 0.4910(10) 0.4391(3) 0.220(3) Uani 1 1 d G U . . .
O100 O 0.6852(8) 0.4821(10) 0.4721(2) 0.234(3) Uani 0.5 1 d G . P . .
C13 C 0.7795(7) 0.4901(11) 0.4443(4) 0.235(3) Uani 1 1 d G U . . .
C17 C 0.7847(7) 0.5072(16) 0.3836(4) 0.223(3) Uani 0.5 1 d G U P . .
H17 H 0.849160 0.512683 0.364606 0.268 Uiso 0.5 1 calc R U P . .
C18 C 0.6956(9) 0.5161(15) 0.3506(2) 0.211(3) Uani 0.5 1 d G U P A .
H18 H 0.699172 0.527724 0.309076 0.254 Uiso 0.5 1 calc R U P . .
C00R C 0.6013(7) 0.5080(10) 0.3783(3) 0.204(3) Uani 1 1 d G U . . .
C10 C 0.6852(8) 0.4821(10) 0.4721(2) 0.234(3) Uani 0.5 1 d . U P . .
C19 C 0.4969(13) 0.5915(8) 0.5692(3) 0.217(3) Uani 1 1 d G U . . .
O101 O 0.5022(14) 0.6713(11) 0.5354(3) 0.228(3) Uani 0.5 1 d G . P . .
C20 C 0.4608(14) 0.7672(8) 0.5642(4) 0.237(3) Uani 1 1 d G U . . .
C0AA C 0.4681(15) 0.7736(8) 0.6256(4) 0.228(4) Uani 0.5 1 d G U P . .
H0AA H 0.458273 0.835821 0.644810 0.274 Uiso 0.5 1 calc R U P . .
C5 C 0.4898(17) 0.6890(9) 0.6588(3) 0.217(3) Uani 0.5 1 d G U P . .
H5 H 0.494752 0.693361 0.700742 0.260 Uiso 0.5 1 calc R U P . .
C00S C 0.5042(12) 0.5979(8) 0.6306(3) 0.210(3) Uani 1 1 d G U . . .
C7 C 0.4480(16) 0.5678(12) 0.1875(5) 0.098(2) Uani 0.441(12) 1 d . U P A 2
H7 H 0.409522 0.616346 0.166585 0.118 Uiso 0.441(12) 1 calc R U P A 2
C16 C 0.4479(19) 0.5700(14) 0.2498(6) 0.117(2) Uani 0.466(16) 1 d . U P A 2
H16 H 0.411305 0.620568 0.270212 0.140 Uiso 0.466(16) 1 calc R U P A 2
C1AA C 0.5231(16) 0.5970(12) 0.2495(5) 0.119(2) Uani 0.534(16) 1 d . U P A 1
H1AA H 0.527799 0.660178 0.268337 0.143 Uiso 0.534(16) 1 calc R U P A 1
C1 C 0.5367(12) 0.5802(9) 0.1877(4) 0.1002(19) Uani 0.559(12) 1 d . U P A 1
H1 H 0.574344 0.628500 0.166073 0.120 Uiso 0.559(12) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn02 2.8726(7) 3_545 ?
Zn01 O004 2.039(2) 4_565 ?
Zn01 O004 2.039(2) 3_545 ?
Zn01 O006 2.025(2) 2_665 ?
Zn01 O006 2.025(2) . ?
Zn01 N007 2.019(4) . ?
Zn02 O003 2.039(2) 4_465 ?
Zn02 O003 2.039(2) 3 ?
Zn02 O005 2.027(2) . ?
Zn02 O005 2.027(2) 2_575 ?
Zn02 N00B 2.028(4) 3_556 ?
O003 C00A 1.257(5) . ?
O004 C008 1.245(5) . ?
O005 C008 1.247(4) . ?
O006 C00A 1.246(5) . ?
N007 C7 1.331(17) . ?
N007 C7 1.331(17) 2_665 ?
N007 C1 1.369(12) 2_665 ?
N007 C1 1.369(12) . ?
C008 C009 1.517(4) . ?
C009 H009 1.0000 . ?
C009 C00D 1.577(5) . ?
C009 C00F 1.451(7) . ?
C00A C00C 1.523(4) . ?
N00B C00L 1.312(8) . ?
N00B C00L 1.312(8) 2_665 ?
C00C C00D 1.574(5) . ?
C00C C00H 1.487(9) . ?
C00C C00I 1.583(9) . ?
C00D C00E 1.498(6) . ?
C00D C00K 1.526(8) . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00C 0.9800 . ?
C00F H00D 0.9900 . ?
C00F H00E 0.9900 . ?
C00F C00H 1.533(7) . ?
C00G C00J 1.491(12) . ?
C00G C00O 1.327(10) . ?
C00G C00O 1.327(10) 2_665 ?
C00H H00F 0.9900 . ?
C00H H00G 0.9900 . ?
C00I H00H 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00J C00S 1.484(10) 2_665 ?
C00J C00S 1.484(10) . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00L H00N 0.9500 . ?
C00L C00O 1.391(8) . ?
C00M C00N 1.56(2) . ?
C00M C19 1.408(10) 2_665 ?
C00M C19 1.408(10) . ?
C00N C00V 1.442(9) . ?
C00N C00V 1.442(9) 2_665 ?
C00O H00O 0.9500 . ?
C00P C00Q 1.497(12) . ?
C00P C16 1.36(2) . ?
C00P C16 1.36(2) 2_665 ?
C00P C1AA 1.513(17) . ?
C00P C1AA 1.513(17) 2_665 ?
C00Q C00R 1.506(10) 2_665 ?
C00Q C00R 1.506(9) . ?
C00T C19 1.317(14) . ?
C00T C20 1.540(17) . ?
C00V C00R 1.3900 . ?
C00V C10 1.3900 . ?
C13 C17 1.3900 . ?
C13 C10 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C00R 1.3900 . ?
C19 C00S 1.3900 . ?
C20 C0AA 1.3900 . ?
C0AA H0AA 0.9500 . ?
C0AA C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C00S 1.3900 . ?
C7 H7 0.9500 . ?
C7 C16 1.404(18) . ?
C16 H16 0.9500 . ?
C1AA H1AA 0.9500 . ?
C1AA C1 1.423(15) . ?
C1 H1 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
O004 Zn01 Zn02 80.90(9) 3_545 3_545 ?
O004 Zn01 Zn02 80.90(9) 4_565 3_545 ?
O004 Zn01 O004 161.80(17) 3_545 4_565 ?
O006 Zn01 Zn02 79.90(9) 2_665 3_545 ?
O006 Zn01 Zn02 79.90(9) . 3_545 ?
O006 Zn01 O004 87.52(11) 2_665 3_545 ?
O006 Zn01 O004 89.30(11) 2_665 4_565 ?
O006 Zn01 O004 89.30(11) . 3_545 ?
O006 Zn01 O004 87.52(11) . 4_565 ?
O006 Zn01 O006 159.80(18) . 2_665 ?
N007 Zn01 Zn02 180.0 . 3_545 ?
N007 Zn01 O004 99.10(9) . 4_565 ?
N007 Zn01 O004 99.10(9) . 3_545 ?
N007 Zn01 O006 100.10(9) . . ?
N007 Zn01 O006 100.10(9) . 2_665 ?
O003 Zn02 Zn01 80.84(9) 3 3 ?
O003 Zn02 Zn01 80.84(9) 4_465 3 ?
O003 Zn02 O003 161.67(17) 4_465 3 ?
O005 Zn02 Zn01 79.41(8) . 3 ?
O005 Zn02 Zn01 79.41(8) 2_575 3 ?
O005 Zn02 O003 88.64(10) . 3 ?
O005 Zn02 O003 88.64(10) 2_575 4_465 ?
O005 Zn02 O003 88.01(10) 2_575 3 ?
O005 Zn02 O003 88.01(10) . 4_465 ?
O005 Zn02 O005 158.82(17) 2_575 . ?
O005 Zn02 N00B 100.59(8) . 3_556 ?
O005 Zn02 N00B 100.59(8) 2_575 3_556 ?
N00B Zn02 Zn01 180.0 3_556 3 ?
N00B Zn02 O003 99.16(9) 3_556 3 ?
N00B Zn02 O003 99.16(9) 3_556 4_465 ?
C00A O003 Zn02 124.7(2) . 3_545 ?
C008 O004 Zn01 125.4(2) . 3 ?
C008 O005 Zn02 127.6(2) . . ?
C00A O006 Zn01 126.9(2) . . ?
C7 N007 Zn01 121.3(7) 2_665 . ?
C7 N007 Zn01 121.3(7) . . ?
C7 N007 C1 95.3(7) . 2_665 ?
C7 N007 C1 51.6(8) 2_665 2_665 ?
C1 N007 Zn01 120.6(5) . . ?
C1 N007 Zn01 120.6(5) 2_665 . ?
C1 N007 C1 118.9(10) . 2_665 ?
O004 C008 O005 124.5(3) . . ?
O004 C008 C009 118.5(3) . . ?
O005 C008 C009 117.0(3) . . ?
C008 C009 H009 107.5 . . ?
C008 C009 C00D 111.4(3) . . ?
C00D C009 H009 107.5 . . ?
C00F C009 C008 117.0(4) . . ?
C00F C009 H009 107.5 . . ?
C00F C009 C00D 105.5(3) . . ?
O003 C00A C00C 118.2(4) . . ?
O006 C00A O003 125.2(3) . . ?
O006 C00A C00C 116.6(4) . . ?
C00L N00B Zn02 121.6(3) . 3_546 ?
C00L N00B Zn02 121.6(3) 2_665 3_546 ?
C00L N00B C00L 116.8(7) 2_665 . ?
C00A C00C C00D 111.5(3) . . ?
C00A C00C C00I 104.9(4) . . ?
C00D C00C C00I 106.6(5) . . ?
C00H C00C C00A 115.4(5) . . ?
C00H C00C C00D 104.4(4) . . ?
C00H C00C C00I 113.8(6) . . ?
C00C C00D C009 99.5(3) . . ?
C00E C00D C009 110.2(4) . . ?
C00E C00D C00C 110.0(4) . . ?
C00E C00D C00K 105.1(5) . . ?
C00K C00D C009 114.5(4) . . ?
C00K C00D C00C 117.6(5) . . ?
C00D C00E H00A 109.5 . . ?
C00D C00E H00B 109.5 . . ?
C00D C00E H00C 109.5 . . ?
H00A C00E H00B 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
C009 C00F H00D 110.5 . . ?
C009 C00F H00E 110.5 . . ?
C009 C00F C00H 106.2(5) . . ?
H00D C00F H00E 108.7 . . ?
C00H C00F H00D 110.5 . . ?
C00H C00F H00E 110.5 . . ?
C00O C00G C00J 121.3(4) 2_665 . ?
C00O C00G C00J 121.3(4) . . ?
C00O C00G C00O 117.3(9) 2_665 . ?
C00C C00H C00F 108.1(5) . . ?
C00C C00H H00F 110.1 . . ?
C00C C00H H00G 110.1 . . ?
C00F C00H H00F 110.1 . . ?
C00F C00H H00G 110.1 . . ?
H00F C00H H00G 108.4 . . ?
C00C C00I H00H 109.5 . . ?
C00C C00I H00I 109.5 . . ?
C00C C00I H00J 109.5 . . ?
H00H C00I H00I 109.5 . . ?
H00H C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
C00S C00J C00G 117.5(4) . . ?
C00S C00J C00G 117.5(8) 2_665 . ?
C00S C00J C00S 124.9(12) . 2_665 ?
C00D C00K H00K 109.5 . . ?
C00D C00K H00L 109.5 . . ?
C00D C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
N00B C00L H00N 118.9 . . ?
N00B C00L C00O 122.1(8) . . ?
C00O C00L H00N 118.9 . . ?
C19 C00M C00N 119.2(5) . . ?
C19 C00M C00N 119.2(5) 2_665 . ?
C19 C00M C19 121.7(11) . 2_665 ?
C00V C00N C00M 118.6(5) 2_665 . ?
C00V C00N C00M 118.6(5) . . ?
C00V C00N C00V 122.7(11) 2_665 . ?
C00G C00O C00L 120.6(9) . . ?
C00G C00O H00O 119.7 . . ?
C00L C00O H00O 119.7 . . ?
C00Q C00P C1AA 117.9(6) . 2_665 ?
C00Q C00P C1AA 117.9(6) . . ?
C16 C00P C00Q 121.1(7) . . ?
C16 C00P C00Q 121.1(7) 2_665 . ?
C16 C00P C16 117.9(15) 2_665 . ?
C1AA C00P C1AA 124.3(11) . 2_665 ?
C00P C00Q C00R 117.7(8) . 2_665 ?
C00P C00Q C00R 117.7(5) . . ?
C00R C00Q C00R 124.5(12) 2_665 . ?
C19 C00T C20 114.6(8) . . ?
C00R C00V C00N 120.1(7) . . ?
C10 C00V C00N 119.0(7) . . ?
C10 C00V C00R 120.0 . . ?
C10 C13 C17 120.0 . . ?
C13 C17 H17 120.0 . . ?
C13 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C00R C18 C17 120.0 . . ?
C00R C18 H18 120.0 . . ?
C00V C00R C00Q 113.8(6) . . ?
C18 C00R C00Q 125.5(6) . . ?
C18 C00R C00V 120.0 . . ?
C00V C10 C13 120.0 . . ?
C00T C19 C00M 115.2(7) . . ?
C00T C19 C00S 121.5(6) . . ?
C00S C19 C00M 122.5(7) . . ?
C0AA C20 C00T 116.6(5) . . ?
C20 C0AA H0AA 120.0 . . ?
C5 C0AA C20 120.0 . . ?
C5 C0AA H0AA 120.0 . . ?
C0AA C5 H5 120.0 . . ?
C0AA C5 C00S 120.0 . . ?
C00S C5 H5 120.0 . . ?
C19 C00S C00J 113.8(6) . . ?
C5 C00S C00J 124.2(6) . . ?
C5 C00S C19 120.0 . . ?
N007 C7 H7 118.8 . . ?
N007 C7 C16 122.3(16) . . ?
C16 C7 H7 118.8 . . ?
C00P C16 C7 120.0(17) . . ?
C00P C16 H16 120.0 . . ?
C7 C16 H16 120.0 . . ?
C00P C1AA H1AA 124.9 . . ?
C1 C1AA C00P 110.2(12) . . ?
C1 C1AA H1AA 124.9 . . ?
N007 C1 C1AA 125.4(12) . . ?
N007 C1 H1 117.3 . . ?
C1AA C1 H1 117.3 . . ?

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 O004 C008 O005 -4.7(5) 3 . . . ?
Zn01 O004 C008 C009 173.9(2) 3 . . . ?
Zn01 O006 C00A O003 -7.5(5) . . . . ?
Zn01 O006 C00A C00C 173.4(2) . . . . ?
Zn01 N007 C7 C16 -179.2(14) . . . . ?
Zn01 N007 C1 C1AA 167.3(13) . . . . ?
Zn02 O003 C00A O006 -8.9(5) 3_545 . . . ?
Zn02 O003 C00A C00C 170.1(2) 3_545 . . . ?
Zn02 O005 C008 O004 -11.2(5) . . . . ?
Zn02 O005 C008 C009 170.2(2) . . . . ?
Zn02 N00B C00L C00O 177.1(8) 3_546 . . . ?
O003 C00A C00C C00D -113.7(4) . . . . ?
O003 C00A C00C C00H 5.3(5) . . . . ?
O003 C00A C00C C00I 131.3(5) . . . . ?
O004 C008 C009 C00D 102.9(4) . . . . ?
O004 C008 C009 C00F -18.6(4) . . . . ?
O005 C008 C009 C00D -78.4(4) . . . . ?
O005 C008 C009 C00F 160.1(3) . . . . ?
O006 C00A C00C C00D 65.5(5) . . . . ?
O006 C00A C00C C00H -175.6(4) . . . . ?
O006 C00A C00C C00I -49.6(5) . . . . ?
N007 C7 C16 C00P -2(3) . . . . ?
C008 C009 C00D C00C -167.9(4) . . . . ?
C008 C009 C00D C00E -52.3(5) . . . . ?
C008 C009 C00D C00K 65.9(6) . . . . ?
C008 C009 C00F C00H 153.6(5) . . . . ?
C009 C00F C00H C00C -5.9(7) . . . . ?
C00A C00C C00D C009 160.5(4) . . . . ?
C00A C00C C00D C00E 44.8(6) . . . . ?
C00A C00C C00D C00K -75.3(6) . . . . ?
C00A C00C C00H C00F -142.4(5) . . . . ?
N00B C00L C00O C00G 6.0(17) . . . . ?
C00D C009 C00F C00H 29.1(6) . . . . ?
C00D C00C C00H C00F -19.7(7) . . . . ?
C00F C009 C00D C00C -39.9(5) . . . . ?
C00F C009 C00D C00E 75.7(5) . . . . ?
C00F C009 C00D C00K -166.2(5) . . . . ?
C00G C00J C00S C19 -175.9(8) . . . . ?
C00G C00J C00S C5 -12.0(10) . . . . ?
C00H C00C C00D C009 35.3(5) . . . . ?
C00H C00C C00D C00E -80.4(6) . . . . ?
C00H C00C C00D C00K 159.4(6) . . . . ?
C00I C00C C00D C009 -85.5(5) . . . . ?
C00I C00C C00D C00E 158.8(5) . . . . ?
C00I C00C C00D C00K 38.7(6) . . . . ?
C00I C00C C00H C00F 96.2(6) . . . . ?
C00J C00G C00O C00L 177.2(8) . . . . ?
C00L N00B C00L C00O -2.9(8) 2_665 . . . ?
C00M C00N C00V C00R -168.8(7) . . . . ?
C00M C00N C00V C10 0.4(10) . . . . ?
C00M C19 C00S C00J -8.5(17) . . . . ?
C00M C19 C00S C5 -173.1(15) . . . . ?
C00N C00M C19 C00T -5.1(18) . . . . ?
C00N C00M C19 C00S -175.2(10) . . . . ?
C00N C00V C00R C00Q -20.0(12) . . . . ?
C00N C00V C00R C18 169.1(13) . . . . ?
C00N C00V C10 C13 -169.2(13) . . . . ?
C00O C00G C00J C00S 113.2(16) . . . 2_665 ?
C00O C00G C00J C00S -66.8(16) 2_665 . . 2_665 ?
C00O C00G C00J C00S -66.8(10) . . . . ?
C00O C00G C00J C00S 113.2(10) 2_665 . . . ?
C00O C00G C00O C00L -2.8(8) 2_665 . . . ?
C00P C00Q C00R C00V -169.9(6) . . . . ?
C00P C00Q C00R C18 0.4(11) . . . . ?
C00P C1AA C1 N007 22(2) . . . . ?
C00Q C00P C16 C7 -179.2(14) . . . . ?
C00Q C00P C1AA C1 170.3(10) . . . . ?
C00T C19 C00S C00J -178.1(17) . . . . ?
C00T C19 C00S C5 17.3(15) . . . . ?
C00T C20 C0AA C5 -14.1(12) . . . . ?
C00V C00N C00V C00R 11.2(7) 2_665 . . . ?
C00V C00N C00V C10 -179.6(10) 2_665 . . . ?
C13 C17 C18 C00R 0.0 . . . . ?
C17 C13 C10 C00V 0.0 . . . . ?
C17 C18 C00R C00Q -169.8(12) . . . . ?
C17 C18 C00R C00V 0.0 . . . . ?
C00R C00Q C00R C00V 10.1(16) 2_665 . . . ?
C00R C00Q C00R C18 -180(2) 2_665 . . . ?
C00R C00V C10 C13 0.0 . . . . ?
C10 C00V C00R C00Q 170.9(10) . . . . ?
C10 C00V C00R C18 0.0 . . . . ?
C10 C13 C17 C18 0.0 . . . . ?
C19 C00M C00N C00V -82.6(9) 2_665 . . . ?
C19 C00M C00N C00V -82.6(9) . . . 2_665 ?
C19 C00M C00N C00V 97.4(9) . . . . ?
C19 C00M C00N C00V 97.4(9) 2_665 . . 2_665 ?
C19 C00M C19 C00T 174.9(18) 2_665 . . . ?
C19 C00M C19 C00S 4.8(10) 2_665 . . . ?
C19 C00T C20 C0AA 29(2) . . . . ?
C20 C00T C19 C00M 158.9(11) . . . . ?
C20 C00T C19 C00S -31(2) . . . . ?
C20 C0AA C5 C00S 0.0 . . . . ?
C0AA C5 C00S C00J -162.9(13) . . . . ?
C0AA C5 C00S C19 0.0 . . . . ?
C00S C00J C00S C19 4.1(15) 2_665 . . . ?
C00S C00J C00S C5 168(2) 2_665 . . . ?
C7 N007 C7 C16 0.8(14) 2_665 . . . ?
C16 C00P C00Q C00R 58.6(13) 2_665 . . . ?
C16 C00P C00Q C00R -121.4(13) . . . . ?
C16 C00P C00Q C00R -121.4(19) 2_665 . . 2_665 ?
C16 C00P C00Q C00R 58.6(19) . . . 2_665 ?
C16 C00P C16 C7 0.8(14) 2_665 . . . ?
C1AA C00P C00Q C00R -72.3(17) 2_665 . . 2_665 ?
C1AA C00P C00Q C00R -72.3(11) . . . . ?
C1AA C00P C00Q C00R 107.7(11) 2_665 . . . ?
C1AA C00P C00Q C00R 107.7(17) . . . 2_665 ?
C1AA C00P C1AA C1 -9.7(10) 2_665 . . . ?
C1 N007 C1 C1AA -12.7(13) 2_665 . . . ?

_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 -0.680 -0.467 0.500 2039.7 500.7 ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(5)
2 0.16(5)

