# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2328844'
loop_
_audit_author_name
_audit_author_address
'Jia-Yi Zhuang'
;SYSU
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 Cd N O6'
_chemical_formula_sum            'C22 H12 Cd N O6'
_chemical_formula_weight         498.73
_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'
Cd Cd 0.1185 4.6533 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7379(3)
_cell_length_b                   21.7172(4)
_cell_length_c                   12.2909(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.294(2)
_cell_angle_gamma                90
_cell_volume                     3167.93(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15218
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      65.8540
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   0.393
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    5.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26294
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.276
_diffrn_reflns_theta_max         66.276
_diffrn_reflns_theta_min         3.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -15.00   0.50    0.12    --  -88.14  57.00  90.00   90
  2  ω    -40.00 -15.00   0.50    0.12    --  -88.14  38.00  60.00   50
  3  ω    -53.00 -19.00   0.50    0.12    --  -88.14  57.00  30.00   68
  4  ω    -41.00 -15.00   0.50    0.12    --  -88.14  38.00-120.00   52
  5  ω    -22.00  77.00   0.50    0.05    --   -1.09  10.00 -66.00  198
  6  ω    -22.00  77.00   0.50    0.05    --   -1.09  10.00 -66.00  198
  7  ω    -17.00  34.00   0.50    0.05    --   -1.09 -99.00  60.00  102
  8  ω   -166.00 -50.00   0.50    0.12    --  -88.14 -10.00 120.00  232
  9  ω    -78.00  26.00   0.50    0.05    --   -1.09 -10.00 120.00  208
 10  ω    -17.00  34.00   0.50    0.05    --   -1.09 -99.00 120.00  102
 11  ω     13.00  68.00   0.50    0.12    --   85.95 -57.00 -60.00  110
 12  ω     13.00  68.00   0.50    0.12    --   85.95 -57.00 -90.00  110
 13  ω     16.00  42.00   0.50    0.12    --   85.95 -38.00-150.00   52
 14  ω     12.00  44.00   0.50    0.12    --   85.95 -38.00 -30.00   64
 15  ω     31.00  99.00   0.50    0.12    --   85.95 -99.00  30.00  136
 16  ω     43.00 103.00   0.50    0.12    --   85.95-125.00 120.00  120
 17  ω     55.00 103.00   0.50    0.12    --   85.95 -99.00 -30.00   96
 18  ω     26.00  53.00   0.50    0.12    --   85.95 -99.00 -30.00   54
 19  ω     39.00 164.00   0.50    0.12    --   85.95  10.00 -66.00  250
 20  ω     39.00 164.00   0.50    0.12    --   85.95  10.00 -66.00  250
 21  ω     81.00 122.00   0.50    0.12    --   85.95 125.00   0.00   82
 22  ω     80.00 156.00   0.50    0.12    --   85.95 125.00   0.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1198236000
_diffrn_orient_matrix_UB_12      0.0082463000
_diffrn_orient_matrix_UB_13      -0.0911102000
_diffrn_orient_matrix_UB_21      -0.0470233000
_diffrn_orient_matrix_UB_22      0.0042137000
_diffrn_orient_matrix_UB_23      0.0989431000
_diffrn_orient_matrix_UB_31      0.0167712000
_diffrn_orient_matrix_UB_32      0.0702962000
_diffrn_orient_matrix_UB_33      0.0047250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4676
_reflns_number_total             5421
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.2546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0791
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
1.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C4(H4), C5(H5), C18(H18), C29(H29), C30(H30), C21(H21), C19(H19),
 C22(H22), C1(H1)
;
_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
Cd1 Cd 0.08488(2) 0.42105(2) 0.03035(2) 0.03281(8) Uani 1 1 d . . . . .
O2 O -0.01995(14) 0.46892(8) 0.11597(14) 0.0374(4) Uani 1 1 d . . . . .
O11 O 0.02317(17) 0.56730(8) 0.15800(16) 0.0451(4) Uani 1 1 d . . . . .
O16 O 0.73849(16) 0.58601(9) 0.97928(17) 0.0464(5) Uani 1 1 d . . . . .
O12 O 0.04881(16) 0.18304(8) 0.47772(16) 0.0444(4) Uani 1 1 d . . . . .
O13 O 0.12498(18) 0.16205(8) 0.66514(16) 0.0500(5) Uani 1 1 d . . . . .
O14 O 0.75763(15) 0.51364(9) 0.86289(17) 0.0513(5) Uani 1 1 d . . . . .
N26 N 0.17246(17) 0.45369(9) 0.66505(17) 0.0323(4) Uani 1 1 d . . . . .
C3 C 0.1176(2) 0.37089(11) 0.5442(2) 0.0330(5) Uani 1 1 d . . . . .
C24 C 0.1453(2) 0.47530(11) 0.5531(2) 0.0317(5) Uani 1 1 d . . . . .
C23 C 0.1567(2) 0.39045(11) 0.6613(2) 0.0320(5) Uani 1 1 d . . . . .
C25 C 0.2210(2) 0.49083(12) 0.7703(2) 0.0355(6) Uani 1 1 d . . . . .
H25A H 0.210958 0.468867 0.836408 0.043 Uiso 1 1 calc R U . . .
H25B H 0.179058 0.530153 0.759272 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1087(2) 0.42569(10) 0.4738(2) 0.0316(5) Uani 1 1 d . . . . .
C7 C 0.1121(2) 0.26731(11) 0.6084(2) 0.0368(6) Uani 1 1 d . . . . .
C28 C 0.1481(2) 0.53526(11) 0.5154(2) 0.0361(6) Uani 1 1 d . . . . .
H28 H 0.175541 0.567988 0.569637 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0940(2) 0.19988(12) 0.5834(2) 0.0397(6) Uani 1 1 d . . . . .
C20 C 0.3444(2) 0.50476(11) 0.8013(2) 0.0322(5) Uani 1 1 d . . . . .
C8 C 0.0227(2) 0.51174(12) 0.1889(2) 0.0348(6) Uani 1 1 d . . . . .
C4 C 0.0714(2) 0.43695(11) 0.3539(2) 0.0334(5) Uani 1 1 d . . . . .
H4 H 0.047202 0.404006 0.299628 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6974(2) 0.54383(13) 0.9056(2) 0.0402(6) Uani 1 1 d . . . . .
C5 C 0.0946(2) 0.30933(12) 0.5177(2) 0.0350(6) Uani 1 1 d . . . . .
H5 H 0.067233 0.295824 0.438767 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5744(2) 0.53000(12) 0.8692(2) 0.0375(6) Uani 1 1 d . . . . .
C12 C 0.0704(2) 0.49737(11) 0.3152(2) 0.0343(5) Uani 1 1 d . . . . .
C18 C 0.5076(2) 0.56490(13) 0.9122(3) 0.0454(7) Uani 1 1 d . . . . .
H18 H 0.539761 0.597656 0.965090 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1510(2) 0.28790(12) 0.7249(2) 0.0409(6) Uani 1 1 d . . . . .
H29 H 0.162011 0.258797 0.785712 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1735(2) 0.34929(12) 0.7531(2) 0.0386(6) Uani 1 1 d . . . . .
H30 H 0.199467 0.362907 0.831947 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4116(2) 0.47071(14) 0.7585(2) 0.0481(7) Uani 1 1 d . . . . .
H21 H 0.379365 0.438175 0.705131 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3933(2) 0.55206(13) 0.8782(2) 0.0437(6) Uani 1 1 d . . . . .
H19 H 0.347977 0.576239 0.908386 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5262(2) 0.48310(14) 0.7921(2) 0.0494(7) Uani 1 1 d . . . . .
H22 H 0.571346 0.458994 0.761652 0.059 Uiso 1 1 calc R U . . .
C1 C 0.1101(2) 0.54584(11) 0.3971(2) 0.0383(6) Uani 1 1 d . . . . .
H1 H 0.110400 0.586683 0.369531 0.046 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
Cd1 O2 2.2343(16) . ?
Cd1 O11 2.2368(18) 3_565 ?
Cd1 O16 2.3006(19) 3_666 ?
Cd1 O12 2.3500(17) 4_565 ?
Cd1 O13 2.3765(18) 4_565 ?
Cd1 O14 2.4179(19) 3_666 ?
Cd1 C9 2.698(3) 4_565 ?
Cd1 C15 2.703(3) 3_666 ?
O2 C8 1.269(3) . ?
O11 C8 1.266(3) . ?
O16 C15 1.260(3) . ?
O12 C9 1.268(3) . ?
O13 C9 1.246(3) . ?
O14 C15 1.260(3) . ?
N26 C24 1.374(3) . ?
N26 C23 1.386(3) . ?
N26 C25 1.457(3) . ?
C3 C23 1.407(3) . ?
C3 C2 1.451(3) . ?
C3 C5 1.382(3) . ?
C24 C2 1.413(3) . ?
C24 C28 1.387(3) . ?
C23 C30 1.394(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C20 1.508(3) . ?
C2 C4 1.396(3) . ?
C7 C9 1.497(4) . ?
C7 C5 1.395(3) . ?
C7 C29 1.406(4) . ?
C28 H28 0.9500 . ?
C28 C1 1.375(3) . ?
C20 C21 1.372(4) . ?
C20 C19 1.382(4) . ?
C8 C12 1.480(3) . ?
C4 H4 0.9500 . ?
C4 C12 1.394(3) . ?
C15 C17 1.495(3) . ?
C5 H5 0.9500 . ?
C17 C18 1.380(4) . ?
C17 C22 1.375(4) . ?
C12 C1 1.416(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.391(4) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
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
O2 Cd1 O11 100.75(7) . 3_565 ?
O2 Cd1 O16 144.90(6) . 3_666 ?
O2 Cd1 O12 119.12(6) . 4_565 ?
O2 Cd1 O13 92.23(6) . 4_565 ?
O2 Cd1 O14 89.51(6) . 3_666 ?
O2 Cd1 C9 108.65(7) . 4_565 ?
O2 Cd1 C15 117.19(7) . 3_666 ?
O11 Cd1 O16 101.54(7) 3_565 3_666 ?
O11 Cd1 O12 80.72(6) 3_565 4_565 ?
O11 Cd1 O13 134.68(7) 3_565 4_565 ?
O11 Cd1 O14 124.94(7) 3_565 3_666 ?
O11 Cd1 C9 108.45(8) 3_565 4_565 ?
O11 Cd1 C15 116.74(7) 3_565 3_666 ?
O16 Cd1 O12 91.08(6) 3_666 4_565 ?
O16 Cd1 O13 91.07(7) 3_666 4_565 ?
O16 Cd1 O14 55.45(6) 3_666 3_666 ?
O16 Cd1 C9 89.46(7) 3_666 4_565 ?
O16 Cd1 C15 27.71(7) 3_666 3_666 ?
O12 Cd1 O13 55.43(6) 4_565 4_565 ?
O12 Cd1 O14 138.97(7) 4_565 3_666 ?
O12 Cd1 C9 28.03(8) 4_565 4_565 ?
O12 Cd1 C15 115.40(8) 4_565 3_666 ?
O13 Cd1 O14 98.12(7) 4_565 3_666 ?
O13 Cd1 C9 27.50(7) 4_565 4_565 ?
O13 Cd1 C15 94.20(8) 4_565 3_666 ?
O14 Cd1 C9 119.04(8) 3_666 4_565 ?
O14 Cd1 C15 27.77(7) 3_666 3_666 ?
C9 Cd1 C15 104.76(8) 4_565 3_666 ?
C8 O2 Cd1 119.88(14) . . ?
C8 O11 Cd1 110.52(16) . 3_565 ?
C15 O16 Cd1 94.20(16) . 3_666 ?
C9 O12 Cd1 91.43(15) . 4_566 ?
C9 O13 Cd1 90.77(16) . 4_566 ?
C15 O14 Cd1 88.80(16) . 3_666 ?
C24 N26 C23 108.91(18) . . ?
C24 N26 C25 124.8(2) . . ?
C23 N26 C25 125.98(19) . . ?
C23 C3 C2 106.5(2) . . ?
C5 C3 C23 119.9(2) . . ?
C5 C3 C2 133.6(2) . . ?
N26 C24 C2 109.3(2) . . ?
N26 C24 C28 128.9(2) . . ?
C28 C24 C2 121.9(2) . . ?
N26 C23 C3 109.0(2) . . ?
N26 C23 C30 129.1(2) . . ?
C30 C23 C3 121.9(2) . . ?
N26 C25 H25A 108.8 . . ?
N26 C25 H25B 108.8 . . ?
N26 C25 C20 113.73(19) . . ?
H25A C25 H25B 107.7 . . ?
C20 C25 H25A 108.8 . . ?
C20 C25 H25B 108.8 . . ?
C24 C2 C3 106.3(2) . . ?
C4 C2 C3 134.1(2) . . ?
C4 C2 C24 119.6(2) . . ?
C5 C7 C9 120.5(2) . . ?
C5 C7 C29 120.0(2) . . ?
C29 C7 C9 119.4(2) . . ?
C24 C28 H28 121.0 . . ?
C1 C28 C24 117.9(2) . . ?
C1 C28 H28 121.0 . . ?
O12 C9 Cd1 60.54(13) . 4_566 ?
O12 C9 C7 118.1(2) . . ?
O13 C9 Cd1 61.73(13) . 4_566 ?
O13 C9 O12 121.9(2) . . ?
O13 C9 C7 119.9(2) . . ?
C7 C9 Cd1 172.60(17) . 4_566 ?
C21 C20 C25 122.2(2) . . ?
C21 C20 C19 118.3(2) . . ?
C19 C20 C25 119.4(2) . . ?
O2 C8 C12 119.6(2) . . ?
O11 C8 O2 122.3(2) . . ?
O11 C8 C12 118.1(2) . . ?
C2 C4 H4 120.6 . . ?
C12 C4 C2 118.8(2) . . ?
C12 C4 H4 120.6 . . ?
O16 C15 Cd1 58.09(13) . 3_666 ?
O16 C15 C17 118.5(2) . . ?
O14 C15 Cd1 63.43(14) . 3_666 ?
O14 C15 O16 121.4(2) . . ?
O14 C15 C17 120.1(2) . . ?
C17 C15 Cd1 175.2(2) . 3_666 ?
C3 C5 C7 119.1(2) . . ?
C3 C5 H5 120.5 . . ?
C7 C5 H5 120.5 . . ?
C18 C17 C15 120.0(2) . . ?
C22 C17 C15 120.9(2) . . ?
C22 C17 C18 119.1(2) . . ?
C4 C12 C8 120.4(2) . . ?
C4 C12 C1 120.0(2) . . ?
C1 C12 C8 119.5(2) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C7 C29 H29 119.1 . . ?
C30 C29 C7 121.8(2) . . ?
C30 C29 H29 119.1 . . ?
C23 C30 H30 121.4 . . ?
C29 C30 C23 117.3(2) . . ?
C29 C30 H30 121.4 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C17 C22 C21 120.4(2) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C28 C1 C12 121.7(2) . . ?
C28 C1 H1 119.2 . . ?
C12 C1 H1 119.2 . . ?

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
Cd1 O2 C8 O11 87.4(2) . . . . ?
Cd1 O2 C8 C12 -94.7(2) . . . . ?
Cd1 O11 C8 O2 9.9(3) 3_565 . . . ?
Cd1 O11 C8 C12 -167.98(16) 3_565 . . . ?
Cd1 O16 C15 O14 3.9(3) 3_666 . . . ?
Cd1 O16 C15 C17 -176.1(2) 3_666 . . . ?
Cd1 O12 C9 O13 -6.9(3) 4_566 . . . ?
Cd1 O12 C9 C7 171.7(2) 4_566 . . . ?
Cd1 O13 C9 O12 6.8(3) 4_566 . . . ?
Cd1 O13 C9 C7 -171.7(2) 4_566 . . . ?
Cd1 O14 C15 O16 -3.7(3) 3_666 . . . ?
Cd1 O14 C15 C17 176.3(2) 3_666 . . . ?
O2 C8 C12 C4 1.8(3) . . . . ?
O2 C8 C12 C1 -175.2(2) . . . . ?
O11 C8 C12 C4 179.7(2) . . . . ?
O11 C8 C12 C1 2.8(3) . . . . ?
O16 C15 C17 C18 2.8(4) . . . . ?
O16 C15 C17 C22 -177.8(3) . . . . ?
O14 C15 C17 C18 -177.2(3) . . . . ?
O14 C15 C17 C22 2.2(4) . . . . ?
N26 C24 C2 C3 -1.5(3) . . . . ?
N26 C24 C2 C4 177.1(2) . . . . ?
N26 C24 C28 C1 -176.1(2) . . . . ?
N26 C23 C30 C29 179.9(2) . . . . ?
N26 C25 C20 C21 -19.4(4) . . . . ?
N26 C25 C20 C19 162.7(2) . . . . ?
C3 C23 C30 C29 0.4(4) . . . . ?
C3 C2 C4 C12 177.5(3) . . . . ?
C24 N26 C23 C3 -0.4(2) . . . . ?
C24 N26 C23 C30 180.0(2) . . . . ?
C24 N26 C25 C20 -75.8(3) . . . . ?
C24 C2 C4 C12 -0.6(3) . . . . ?
C24 C28 C1 C12 -0.9(4) . . . . ?
C23 N26 C24 C2 1.2(3) . . . . ?
C23 N26 C24 C28 179.9(2) . . . . ?
C23 N26 C25 C20 97.4(3) . . . . ?
C23 C3 C2 C24 1.2(3) . . . . ?
C23 C3 C2 C4 -177.1(3) . . . . ?
C23 C3 C5 C7 -0.9(3) . . . . ?
C25 N26 C24 C2 175.4(2) . . . . ?
C25 N26 C24 C28 -5.9(4) . . . . ?
C25 N26 C23 C3 -174.6(2) . . . . ?
C25 N26 C23 C30 5.9(4) . . . . ?
C25 C20 C21 C22 -177.5(3) . . . . ?
C25 C20 C19 C18 177.6(2) . . . . ?
C2 C3 C23 N26 -0.5(3) . . . . ?
C2 C3 C23 C30 179.1(2) . . . . ?
C2 C3 C5 C7 -179.5(3) . . . . ?
C2 C24 C28 C1 2.4(4) . . . . ?
C2 C4 C12 C8 -174.9(2) . . . . ?
C2 C4 C12 C1 2.0(3) . . . . ?
C7 C29 C30 C23 -0.3(4) . . . . ?
C28 C24 C2 C3 179.8(2) . . . . ?
C28 C24 C2 C4 -1.7(4) . . . . ?
C9 C7 C5 C3 -176.7(2) . . . . ?
C9 C7 C29 C30 177.3(2) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C8 C12 C1 C28 175.6(2) . . . . ?
C4 C12 C1 C28 -1.3(4) . . . . ?
C15 C17 C18 C19 179.9(3) . . . . ?
C15 C17 C22 C21 -179.8(3) . . . . ?
C5 C3 C23 N26 -179.4(2) . . . . ?
C5 C3 C23 C30 0.1(3) . . . . ?
C5 C3 C2 C24 180.0(2) . . . . ?
C5 C3 C2 C4 1.7(5) . . . . ?
C5 C7 C9 O12 -8.9(4) . . . . ?
C5 C7 C9 O13 169.8(2) . . . . ?
C5 C7 C29 C30 -0.5(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?
C29 C7 C9 O12 173.4(2) . . . . ?
C29 C7 C9 O13 -8.0(4) . . . . ?
C29 C7 C5 C3 1.0(4) . . . . ?
C21 C20 C19 C18 -0.3(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C22 C17 C18 C19 0.5(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 1.961
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# 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_exp_6107_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2328845'
loop_
_audit_author_name
_audit_author_address
'Jia-Yi Zhuang'
;SYSU
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H24 N2 O12 Zn2'
_chemical_formula_sum            'C44 H24 N2 O12 Zn2'
_chemical_formula_weight         903.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.4886(3)
_cell_length_b                   19.3470(4)
_cell_length_c                   13.4988(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.605(2)
_cell_angle_gamma                90
_cell_volume                     3176.74(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29992
_cell_measurement_temperature    240.01(10)
_cell_measurement_theta_max      31.6290
_cell_measurement_theta_min      3.9400
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
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    0.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80838
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.105
_diffrn_reflns_theta_min         3.350
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  96.00   1.00   30.00    --   20.51  19.00-150.00  118
  2  ω     56.00  81.00   1.00   30.00    --   20.51 178.00   0.00   25
  3  ω     40.00  66.00   1.00   25.00    --   20.51 178.00 -30.00   26
  4  ω     50.00 109.00   1.00   25.00    --   20.51-178.00  60.00   59
  5  ω    -55.00  19.00   1.00   25.00    --   20.51 -38.00  30.00   74
  6  ω    -41.00   8.00   1.00   25.00    --  -21.14 -77.00-180.00   49
  7  ω   -110.00 -82.00   1.00   25.00    --  -21.14-178.00  30.00   28
  8  ω    -37.00   7.00   1.00   25.00    --  -21.14 -77.00   0.00   44
  9  ω     16.00  82.00   1.00   25.00    --   20.51-131.00 167.34   66
 10  ω    -26.00  44.00   1.00   25.00    --   20.51  19.00 150.00   70
 11  ω    -26.00 101.00   1.00   25.00    --   20.51  19.00  30.00  127
 12  ω    -42.00  11.00   1.00   25.00    --  -21.14 -77.00  90.00   53
 13  ω    -42.00   1.00   1.00   25.00    --  -21.14 -77.00 -60.00   43
 14  ω    -95.00 -39.00   1.00   25.00    --  -21.14 150.00 152.72   56
 15  ω   -111.00 -86.00   1.00   25.00    --  -21.14-178.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166883000
_diffrn_orient_matrix_UB_12      -0.0345617000
_diffrn_orient_matrix_UB_13      -0.0017795000
_diffrn_orient_matrix_UB_21      -0.0533137000
_diffrn_orient_matrix_UB_22      -0.0118062000
_diffrn_orient_matrix_UB_23      -0.0101815000
_diffrn_orient_matrix_UB_31      -0.0166275000
_diffrn_orient_matrix_UB_32      0.0031705000
_diffrn_orient_matrix_UB_33      -0.0573621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                17479
_reflns_number_total             22230
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         22230
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.981(7)
 0.019(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C25(H25), C28(H28), C33(H33), C7(H7), C29(H29), C3(H3), C34(H34),
 C31(H31), C4(H4), C11(H11), C10(H10), C43(H43), C17(H17), C18(H18), C42(H42),
 C39(H39), C21(H21), C40(H40), 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
Zn1 Zn 0.34748(2) 0.53372(2) 0.13519(2) 0.03457(7) Uani 1 1 d . . . . .
Zn2 Zn 0.33391(3) 0.40415(2) 0.91532(2) 0.03750(8) Uani 1 1 d . . . . .
O10 O 0.33863(16) 0.43081(11) 0.13697(14) 0.0397(5) Uani 1 1 d . . . . .
O2 O 0.44939(17) 0.55531(12) 1.07073(14) 0.0455(5) Uani 1 1 d . . . . .
O9 O 0.43710(16) 0.37548(11) 0.06431(13) 0.0411(4) Uani 1 1 d . . . . .
O4 O 0.43909(19) 0.56136(12) 0.28466(15) 0.0494(5) Uani 1 1 d . . . . .
O11 O 0.3155(2) 0.42296(12) 0.67822(17) 0.0508(5) Uani 1 1 d . . . . .
N1 N 0.65290(17) 0.68333(11) 0.76815(16) 0.0310(4) Uani 1 1 d . . . . .
O5 O 1.18745(18) 0.54942(13) 1.05903(19) 0.0569(6) Uani 1 1 d . . . . .
O7 O 1.17641(19) 0.38736(13) 0.82196(18) 0.0610(7) Uani 1 1 d . . . . .
O1 O 0.34329(15) 0.50817(11) 0.90926(13) 0.0369(4) Uani 1 1 d . . . . .
N2 N 0.63771(17) 0.25072(12) 0.54527(16) 0.0334(4) Uani 1 1 d . . . . .
C13 C 0.4426(2) 0.36233(14) 0.58216(19) 0.0344(5) Uani 1 1 d . . . . .
H13 H 0.389736 0.394919 0.539326 0.041 Uiso 1 1 calc R U . . .
O3 O 0.32941(18) 0.51954(13) 0.35348(15) 0.0505(6) Uani 1 1 d . . . . .
C1 C 0.4126(2) 0.38815(13) 0.14279(18) 0.0316(5) Uani 1 1 d . . . . .
C27 C 0.6068(2) 0.65389(13) 0.66504(18) 0.0292(5) Uani 1 1 d . . . . .
C2 C 0.4741(2) 0.35113(13) 0.24811(18) 0.0310(5) Uani 1 1 d . . . . .
C25 C 0.4641(2) 0.57111(13) 0.56226(18) 0.0296(5) Uani 1 1 d . . . . .
H25 H 0.409642 0.539207 0.557592 0.036 Uiso 1 1 calc R U . . .
O12 O 0.4161(2) 0.37009(14) 0.83752(15) 0.0580(6) Uani 1 1 d . . . . .
C8 C 0.50806(19) 0.32788(13) 0.53986(17) 0.0282(4) Uani 1 1 d . . . . .
C35 C 0.6043(2) 0.65576(13) 0.83025(18) 0.0309(5) Uani 1 1 d . . . . .
O6 O 1.2610(2) 0.65208(16) 1.0690(3) 0.0797(8) Uani 1 1 d . . . . .
C12 C 0.4576(2) 0.34725(15) 0.6883(2) 0.0383(6) Uani 1 1 d . . . . .
C28 C 0.6288(2) 0.66615(15) 0.5749(2) 0.0356(5) Uani 1 1 d . . . . .
H28 H 0.684263 0.697128 0.579347 0.043 Uiso 1 1 calc R U . . .
C6 C 0.51128(19) 0.32841(13) 0.43513(17) 0.0274(4) Uani 1 1 d . . . . .
C33 C 0.5656(2) 0.63291(16) 0.9821(2) 0.0391(6) Uani 1 1 d . . . . .
H33 H 0.578079 0.641450 1.055050 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4533(2) 0.36459(13) 0.33781(17) 0.0286(4) Uani 1 1 d . . . . .
H7 H 0.400559 0.397770 0.333237 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4862(2) 0.58290(15) 0.92049(18) 0.0348(5) Uani 1 1 d . . . . .
C29 C 0.5660(2) 0.63102(15) 0.47815(19) 0.0371(6) Uani 1 1 d . . . . .
H29 H 0.578814 0.638669 0.415892 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5552(2) 0.30145(15) 0.2564(2) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.567621 0.292218 0.194283 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6251(2) 0.66934(16) 0.9390(2) 0.0405(6) Uani 1 1 d . . . . .
H34 H 0.677890 0.702178 0.981073 0.049 Uiso 1 1 calc R U . . .
C26 C 0.52595(19) 0.60574(13) 0.65996(17) 0.0278(4) Uani 1 1 d . . . . .
C16 C 0.8380(2) 0.23761(15) 0.6556(2) 0.0383(6) Uani 1 1 d . . . . .
C31 C 0.4664(2) 0.56978(13) 0.81181(17) 0.0298(5) Uani 1 1 d . . . . .
H31 H 0.413783 0.536898 0.769676 0.036 Uiso 1 1 calc R U . . .
C41 C 1.0660(2) 0.64248(16) 0.9722(2) 0.0425(6) Uani 1 1 d . . . . .
C36 C 0.4226(2) 0.54590(15) 0.96977(19) 0.0350(5) Uani 1 1 d . . . . .
C38 C 0.8565(2) 0.69865(14) 0.8611(2) 0.0354(5) Uani 1 1 d . . . . .
C9 C 0.5870(2) 0.27905(13) 0.60598(18) 0.0327(5) Uani 1 1 d . . . . .
C30 C 0.5255(2) 0.60586(13) 0.76769(17) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.59230(19) 0.28077(13) 0.44146(18) 0.0295(5) Uani 1 1 d . . . . .
C4 C 0.6160(2) 0.26660(14) 0.3525(2) 0.0360(5) Uani 1 1 d . . . . .
H4 H 0.670757 0.234761 0.358005 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5365(3) 0.29812(16) 0.7524(2) 0.0443(7) Uani 1 1 d . . . . .
H11 H 0.544867 0.288695 0.823940 0.053 Uiso 1 1 calc R U . . .
C44 C 1.1796(2) 0.61400(19) 1.0363(2) 0.0482(7) Uani 1 1 d . . . . .
C24 C 0.4845(2) 0.58473(14) 0.47162(18) 0.0319(5) Uani 1 1 d . . . . .
C10 C 0.6026(2) 0.26299(15) 0.7126(2) 0.0409(6) Uani 1 1 d . . . . .
H10 H 0.654919 0.230179 0.755583 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4106(2) 0.55180(14) 0.36249(19) 0.0361(6) Uani 1 1 d . . . . .
C37 C 0.7430(2) 0.73213(14) 0.8075(2) 0.0351(5) Uani 1 1 d . . . . .
H37A H 0.734514 0.762978 0.860882 0.042 Uiso 1 1 calc R U . . .
H37B H 0.738568 0.760505 0.745548 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7308(2) 0.20270(14) 0.5886(2) 0.0370(5) Uani 1 1 d . . . . .
H15A H 0.735808 0.178563 0.527142 0.044 Uiso 1 1 calc R U . . .
H15B H 0.717145 0.167971 0.634162 0.044 Uiso 1 1 calc R U . . .
C19 C 1.0416(2) 0.30086(16) 0.7834(2) 0.0447(6) Uani 1 1 d . . . . .
O8 O 1.2114(3) 0.30466(18) 0.9425(3) 0.1082(14) Uani 1 1 d . . . . .
C14 C 0.3896(2) 0.38315(15) 0.7364(2) 0.0406(6) Uani 1 1 d . . . . .
C22 C 1.1508(2) 0.33313(18) 0.8547(3) 0.0490(7) Uani 1 1 d . . . . .
C43 C 0.8706(3) 0.62984(17) 0.8847(3) 0.0611(9) Uani 1 1 d . . . . .
H43 H 0.808553 0.601238 0.864532 0.073 Uiso 1 1 calc R U . . .
C17 C 0.8760(3) 0.2928(2) 0.6171(3) 0.0678(11) Uani 1 1 d . . . . .
H17 H 0.832464 0.310137 0.546399 0.081 Uiso 1 1 calc R U . . .
C18 C 0.9778(3) 0.32359(19) 0.6808(3) 0.0637(10) Uani 1 1 d . . . . .
H18 H 1.002072 0.360578 0.651781 0.076 Uiso 1 1 calc R U . . .
C42 C 0.9744(3) 0.60131(18) 0.9377(3) 0.0646(10) Uani 1 1 d . . . . .
H42 H 0.982199 0.553390 0.950166 0.077 Uiso 1 1 calc R U . . .
C39 C 0.9484(3) 0.7400(2) 0.8904(4) 0.0730(12) Uani 1 1 d . . . . .
H39 H 0.940789 0.787146 0.871704 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9036(3) 0.2164(2) 0.7623(3) 0.0588(9) Uani 1 1 d . . . . .
H21 H 0.878472 0.181076 0.793546 0.071 Uiso 1 1 calc R U . . .
C40 C 1.0527(3) 0.7112(2) 0.9480(4) 0.0860(15) Uani 1 1 d . . . . .
H40 H 1.115042 0.739734 0.970443 0.103 Uiso 1 1 calc R U . . .
C20 C 1.0046(3) 0.2459(2) 0.8234(3) 0.0692(11) Uani 1 1 d . . . . .
H20 H 1.049270 0.228284 0.893646 0.083 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 O10 1.995(2) . ?
Zn1 O2 1.9634(19) 1_554 ?
Zn1 O4 1.9311(19) . ?
Zn1 O5 1.972(2) 1_454 ?
Zn1 C44 2.590(3) 1_454 ?
Zn2 O9 1.9674(17) 1_556 ?
Zn2 O7 1.973(2) 1_455 ?
Zn2 O1 2.020(2) . ?
Zn2 O12 1.942(2) . ?
O10 C1 1.271(3) . ?
O2 C36 1.263(3) . ?
O9 C1 1.263(3) . ?
O4 C23 1.279(3) . ?
O11 C14 1.237(4) . ?
N1 C27 1.379(3) . ?
N1 C35 1.376(3) . ?
N1 C37 1.446(3) . ?
O5 C44 1.280(4) . ?
O7 C22 1.244(4) . ?
O1 C36 1.261(3) . ?
N2 C9 1.387(3) . ?
N2 C5 1.391(3) . ?
N2 C15 1.465(3) . ?
C13 H13 0.9400 . ?
C13 C8 1.409(3) . ?
C13 C12 1.388(3) . ?
O3 C23 1.220(3) . ?
C1 C2 1.484(3) . ?
C27 C28 1.392(3) . ?
C27 C26 1.413(3) . ?
C2 C7 1.381(3) . ?
C2 C3 1.424(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.391(3) . ?
C25 C24 1.390(3) . ?
O12 C14 1.278(3) . ?
C8 C6 1.433(3) . ?
C8 C9 1.415(3) . ?
C35 C34 1.395(3) . ?
C35 C30 1.414(3) . ?
O6 C44 1.234(4) . ?
C12 C11 1.410(4) . ?
C12 C14 1.504(4) . ?
C28 H28 0.9400 . ?
C28 C29 1.389(4) . ?
C6 C7 1.393(3) . ?
C6 C5 1.404(3) . ?
C33 H33 0.9400 . ?
C33 C32 1.416(4) . ?
C33 C34 1.372(4) . ?
C7 H7 0.9400 . ?
C32 C31 1.396(3) . ?
C32 C36 1.478(4) . ?
C29 H29 0.9400 . ?
C29 C24 1.391(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.375(3) . ?
C34 H34 0.9400 . ?
C26 C30 1.457(3) . ?
C16 C15 1.495(4) . ?
C16 C17 1.380(4) . ?
C16 C21 1.387(4) . ?
C31 H31 0.9400 . ?
C31 C30 1.373(3) . ?
C41 C44 1.501(4) . ?
C41 C42 1.372(5) . ?
C41 C40 1.361(5) . ?
C38 C37 1.527(4) . ?
C38 C43 1.363(4) . ?
C38 C39 1.382(4) . ?
C9 C10 1.397(3) . ?
C5 C4 1.397(3) . ?
C4 H4 0.9400 . ?
C11 H11 0.9400 . ?
C11 C10 1.400(4) . ?
C24 C23 1.517(3) . ?
C10 H10 0.9400 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C19 C22 1.504(4) . ?
C19 C18 1.349(4) . ?
C19 C20 1.380(4) . ?
O8 C22 1.240(4) . ?
C43 H43 0.9400 . ?
C43 C42 1.382(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9400 . ?
C42 H42 0.9400 . ?
C39 H39 0.9400 . ?
C39 C40 1.397(5) . ?
C21 H21 0.9400 . ?
C21 C20 1.375(4) . ?
C40 H40 0.9400 . ?
C20 H20 0.9400 . ?

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
O10 Zn1 C44 124.13(10) . 1_454 ?
O2 Zn1 O10 105.94(9) 1_554 . ?
O2 Zn1 O5 123.66(9) 1_554 1_454 ?
O2 Zn1 C44 105.50(10) 1_554 1_454 ?
O4 Zn1 O10 106.16(9) . . ?
O4 Zn1 O2 98.61(9) . 1_554 ?
O4 Zn1 O5 124.33(10) . 1_454 ?
O4 Zn1 C44 113.25(10) . 1_454 ?
O5 Zn1 O10 95.87(9) 1_454 . ?
O5 Zn1 C44 28.72(11) 1_454 1_454 ?
O9 Zn2 O7 134.21(9) 1_556 1_455 ?
O9 Zn2 O1 107.05(8) 1_556 . ?
O7 Zn2 O1 101.96(9) 1_455 . ?
O12 Zn2 O9 98.05(9) . 1_556 ?
O12 Zn2 O7 107.91(11) . 1_455 ?
O12 Zn2 O1 104.81(10) . . ?
C1 O10 Zn1 126.83(18) . . ?
C36 O2 Zn1 121.25(18) . 1_556 ?
C1 O9 Zn2 118.47(17) . 1_554 ?
C23 O4 Zn1 122.30(19) . . ?
C27 N1 C37 125.5(2) . . ?
C35 N1 C27 109.2(2) . . ?
C35 N1 C37 125.1(2) . . ?
C44 O5 Zn1 103.5(2) . 1_656 ?
C22 O7 Zn2 107.4(2) . 1_655 ?
C36 O1 Zn2 126.95(18) . . ?
C9 N2 C5 108.4(2) . . ?
C9 N2 C15 124.8(2) . . ?
C5 N2 C15 126.6(2) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C8 118.8(2) . . ?
O10 C1 C2 118.2(2) . . ?
O9 C1 O10 123.9(2) . . ?
O9 C1 C2 118.0(2) . . ?
N1 C27 C28 129.7(2) . . ?
N1 C27 C26 108.84(19) . . ?
C28 C27 C26 121.4(2) . . ?
C7 C2 C1 120.5(2) . . ?
C7 C2 C3 119.9(2) . . ?
C3 C2 C1 119.6(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(2) . . ?
C14 O12 Zn2 123.3(2) . . ?
C13 C8 C6 133.5(2) . . ?
C13 C8 C9 119.5(2) . . ?
C9 C8 C6 106.9(2) . . ?
N1 C35 C34 129.5(2) . . ?
N1 C35 C30 109.51(19) . . ?
C34 C35 C30 121.0(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 C14 120.3(3) . . ?
C11 C12 C14 119.0(2) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.7(2) . . ?
C29 C28 H28 121.1 . . ?
C7 C6 C8 133.6(2) . . ?
C7 C6 C5 119.5(2) . . ?
C5 C6 C8 106.86(19) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C34 C33 C32 122.3(2) . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C33 C32 C36 120.4(2) . . ?
C31 C32 C33 119.5(2) . . ?
C31 C32 C36 120.0(2) . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C24 121.3(2) . . ?
C24 C29 H29 119.4 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C35 C34 H34 121.3 . . ?
C33 C34 C35 117.4(2) . . ?
C33 C34 H34 121.3 . . ?
C27 C26 C30 106.67(19) . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 C30 133.4(2) . . ?
C17 C16 C15 122.8(2) . . ?
C17 C16 C21 116.5(3) . . ?
C21 C16 C15 120.7(3) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 C32 118.7(2) . . ?
C30 C31 H31 120.7 . . ?
C42 C41 C44 121.9(3) . . ?
C40 C41 C44 119.5(3) . . ?
C40 C41 C42 118.6(3) . . ?
O2 C36 C32 117.7(2) . . ?
O1 C36 O2 123.3(2) . . ?
O1 C36 C32 118.9(2) . . ?
C43 C38 C37 122.4(3) . . ?
C43 C38 C39 118.8(3) . . ?
C39 C38 C37 118.8(3) . . ?
N2 C9 C8 108.7(2) . . ?
N2 C9 C10 128.9(2) . . ?
C10 C9 C8 122.4(2) . . ?
C35 C30 C26 105.7(2) . . ?
C31 C30 C35 121.0(2) . . ?
C31 C30 C26 133.3(2) . . ?
N2 C5 C6 109.1(2) . . ?
N2 C5 C4 128.3(2) . . ?
C4 C5 C6 122.5(2) . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 119.1 . . ?
O5 C44 Zn1 47.78(14) . 1_656 ?
O5 C44 C41 117.0(3) . . ?
O6 C44 Zn1 74.29(19) . 1_656 ?
O6 C44 O5 121.9(3) . . ?
O6 C44 C41 121.0(3) . . ?
C41 C44 Zn1 164.6(2) . 1_656 ?
C25 C24 C29 121.2(2) . . ?
C25 C24 C23 118.6(2) . . ?
C29 C24 C23 120.1(2) . . ?
C9 C10 C11 116.8(2) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 H10 121.6 . . ?
O4 C23 C24 115.6(2) . . ?
O3 C23 O4 124.6(2) . . ?
O3 C23 C24 119.8(2) . . ?
N1 C37 C38 114.1(2) . . ?
N1 C37 H37A 108.7 . . ?
N1 C37 H37B 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
N2 C15 C16 113.1(2) . . ?
N2 C15 H15A 109.0 . . ?
N2 C15 H15B 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C18 C19 C22 122.4(3) . . ?
C18 C19 C20 118.4(3) . . ?
C20 C19 C22 119.3(3) . . ?
O11 C14 O12 125.3(3) . . ?
O11 C14 C12 119.3(2) . . ?
O12 C14 C12 115.4(3) . . ?
O7 C22 C19 117.9(3) . . ?
O8 C22 O7 123.0(3) . . ?
O8 C22 C19 119.1(3) . . ?
C38 C43 H43 119.4 . . ?
C38 C43 C42 121.3(3) . . ?
C42 C43 H43 119.4 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.5(3) . . ?
C20 C21 H21 119.2 . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O10 C1 O9 -73.4(3) . . . . ?
Zn1 O10 C1 C2 106.3(2) . . . . ?
Zn1 O2 C36 O1 -17.3(4) 1_556 . . . ?
Zn1 O2 C36 C32 160.87(19) 1_556 . . . ?
Zn1 O4 C23 O3 6.8(4) . . . . ?
Zn1 O4 C23 C24 -172.31(18) . . . . ?
Zn1 O5 C44 O6 -5.6(4) 1_656 . . . ?
Zn1 O5 C44 C41 177.2(2) 1_656 . . . ?
Zn2 O9 C1 O10 -15.9(4) 1_554 . . . ?
Zn2 O9 C1 C2 164.30(17) 1_554 . . . ?
Zn2 O7 C22 C19 -167.7(2) 1_655 . . . ?
Zn2 O7 C22 O8 11.9(5) 1_655 . . . ?
Zn2 O1 C36 O2 -69.2(3) . . . . ?
Zn2 O1 C36 C32 112.6(2) . . . . ?
Zn2 O12 C14 O11 6.3(5) . . . . ?
Zn2 O12 C14 C12 -175.0(2) . . . . ?
O10 C1 C2 C7 -1.9(4) . . . . ?
O10 C1 C2 C3 178.1(2) . . . . ?
O9 C1 C2 C7 177.9(2) . . . . ?
O9 C1 C2 C3 -2.1(4) . . . . ?
N1 C27 C28 C29 -177.1(3) . . . . ?
N1 C27 C26 C25 177.3(2) . . . . ?
N1 C27 C26 C30 -1.0(3) . . . . ?
N1 C35 C34 C33 -178.5(3) . . . . ?
N1 C35 C30 C26 -1.7(3) . . . . ?
N1 C35 C30 C31 178.9(2) . . . . ?
N2 C9 C10 C11 -177.5(3) . . . . ?
N2 C5 C4 C3 176.9(3) . . . . ?
C13 C8 C6 C7 2.3(5) . . . . ?
C13 C8 C6 C5 -177.7(3) . . . . ?
C13 C8 C9 N2 177.9(2) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C13 C12 C11 C10 0.2(5) . . . . ?
C13 C12 C14 O11 4.5(4) . . . . ?
C13 C12 C14 O12 -174.2(3) . . . . ?
C1 C2 C7 C6 179.2(2) . . . . ?
C1 C2 C3 C4 178.8(3) . . . . ?
C27 N1 C35 C34 179.2(3) . . . . ?
C27 N1 C35 C30 1.1(3) . . . . ?
C27 N1 C37 C38 -89.1(3) . . . . ?
C27 C28 C29 C24 -0.5(4) . . . . ?
C27 C26 C30 C35 1.6(3) . . . . ?
C27 C26 C30 C31 -179.1(3) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C25 C26 C30 C35 -176.3(3) . . . . ?
C25 C26 C30 C31 2.9(5) . . . . ?
C25 C24 C23 O4 -174.2(2) . . . . ?
C25 C24 C23 O3 6.7(4) . . . . ?
C8 C13 C12 C11 -0.3(4) . . . . ?
C8 C13 C12 C14 179.8(2) . . . . ?
C8 C6 C7 C2 -177.8(3) . . . . ?
C8 C6 C5 N2 0.6(3) . . . . ?
C8 C6 C5 C4 178.4(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C35 N1 C27 C28 179.2(3) . . . . ?
C35 N1 C27 C26 0.0(3) . . . . ?
C35 N1 C37 C38 86.6(3) . . . . ?
C12 C13 C8 C6 176.8(3) . . . . ?
C12 C13 C8 C9 0.0(4) . . . . ?
C12 C11 C10 C9 0.2(4) . . . . ?
C28 C27 C26 C25 -2.0(4) . . . . ?
C28 C27 C26 C30 179.7(2) . . . . ?
C28 C29 C24 C25 -1.0(4) . . . . ?
C28 C29 C24 C23 174.7(3) . . . . ?
C6 C8 C9 N2 0.4(3) . . . . ?
C6 C8 C9 C10 -177.1(2) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C33 C32 C31 C30 0.3(4) . . . . ?
C33 C32 C36 O2 -7.0(4) . . . . ?
C33 C32 C36 O1 171.3(3) . . . . ?
C7 C2 C3 C4 -1.1(4) . . . . ?
C7 C6 C5 N2 -179.3(2) . . . . ?
C7 C6 C5 C4 -1.6(4) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C32 C31 C30 C35 -0.5(4) . . . . ?
C32 C31 C30 C26 -179.6(3) . . . . ?
C29 C24 C23 O4 10.0(4) . . . . ?
C29 C24 C23 O3 -169.2(3) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C34 C35 C30 C26 180.0(3) . . . . ?
C34 C35 C30 C31 0.6(4) . . . . ?
C34 C33 C32 C31 -0.2(5) . . . . ?
C34 C33 C32 C36 -178.8(3) . . . . ?
C26 C27 C28 C29 2.0(4) . . . . ?
C26 C25 C24 C29 1.0(4) . . . . ?
C26 C25 C24 C23 -174.8(2) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C16 C21 C20 C19 4.2(7) . . . . ?
C31 C32 C36 O2 174.4(3) . . . . ?
C31 C32 C36 O1 -7.3(4) . . . . ?
C36 C32 C31 C30 178.9(2) . . . . ?
C38 C43 C42 C41 2.8(6) . . . . ?
C38 C39 C40 C41 2.6(8) . . . . ?
C9 N2 C5 C6 -0.4(3) . . . . ?
C9 N2 C5 C4 -178.0(3) . . . . ?
C9 N2 C15 C16 -77.4(3) . . . . ?
C9 C8 C6 C7 179.3(3) . . . . ?
C9 C8 C6 C5 -0.6(3) . . . . ?
C30 C35 C34 C33 -0.6(4) . . . . ?
C5 N2 C9 C8 0.0(3) . . . . ?
C5 N2 C9 C10 177.3(3) . . . . ?
C5 N2 C15 C16 95.9(3) . . . . ?
C5 C6 C7 C2 2.2(4) . . . . ?
C11 C12 C14 O11 -175.4(3) . . . . ?
C11 C12 C14 O12 5.9(4) . . . . ?
C44 C41 C42 C43 176.0(4) . . . . ?
C44 C41 C40 C39 -178.7(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C24 C25 C26 C30 178.2(3) . . . . ?
C37 N1 C27 C28 -4.5(4) . . . . ?
C37 N1 C27 C26 176.3(2) . . . . ?
C37 N1 C35 C34 2.9(5) . . . . ?
C37 N1 C35 C30 -175.2(2) . . . . ?
C37 C38 C43 C42 -177.1(3) . . . . ?
C37 C38 C39 C40 174.6(4) . . . . ?
C15 N2 C9 C8 174.3(2) . . . . ?
C15 N2 C9 C10 -8.4(4) . . . . ?
C15 N2 C5 C6 -174.6(2) . . . . ?
C15 N2 C5 C4 7.8(4) . . . . ?
C15 C16 C17 C18 -178.6(4) . . . . ?
C15 C16 C21 C20 177.1(4) . . . . ?
C14 C12 C11 C10 -179.9(3) . . . . ?
C22 C19 C18 C17 -179.3(4) . . . . ?
C22 C19 C20 C21 177.8(4) . . . . ?
C43 C38 C37 N1 -9.5(4) . . . . ?
C43 C38 C39 C40 -3.2(7) . . . . ?
C17 C16 C15 N2 -53.5(4) . . . . ?
C17 C16 C21 C20 -4.3(6) . . . . ?
C18 C19 C22 O7 8.3(5) . . . . ?
C18 C19 C22 O8 -171.2(4) . . . . ?
C18 C19 C20 C21 -2.4(6) . . . . ?
C42 C41 C44 Zn1 6.7(10) . . . 1_656 ?
C42 C41 C44 O5 -1.0(5) . . . . ?
C42 C41 C44 O6 -178.2(4) . . . . ?
C42 C41 C40 C39 0.7(7) . . . . ?
C39 C38 C37 N1 172.8(3) . . . . ?
C39 C38 C43 C42 0.5(6) . . . . ?
C21 C16 C15 N2 125.1(3) . . . . ?
C21 C16 C17 C18 2.8(6) . . . . ?
C40 C41 C44 Zn1 -173.8(7) . . . 1_656 ?
C40 C41 C44 O5 178.4(4) . . . . ?
C40 C41 C44 O6 1.3(5) . . . . ?
C40 C41 C42 C43 -3.4(6) . . . . ?
C20 C19 C22 O7 -171.8(4) . . . . ?
C20 C19 C22 O8 8.6(5) . . . . ?
C20 C19 C18 C17 0.9(6) . . . . ?

_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 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.791
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.981(7)
2 0.019(7)

