# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_l-6_auto
_database_code_depnum_ccdc_archive 'CCDC 2415207'
loop_
_audit_author_name
_audit_author_address
ZHR
;FuJian Normal University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        L-6
_chemical_formula_moiety         'C26 H26 N4 O12 Zn2'
_chemical_formula_sum            'C26 H26 N4 O12 Zn2'
_chemical_formula_weight         717.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
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                   8.60820(10)
_cell_length_b                   11.3392(2)
_cell_length_c                   14.3006(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1395.88(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.1670
_cell_measurement_theta_min      3.0520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5151
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.093
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.938
_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  70.00   0.50    0.05    --  113.25 -61.00 150.00   52
  2  ω     44.00  71.00   0.50    0.05    --  113.25 -61.00  60.00   54
  3  ω     43.00  71.00   0.50    0.05    --  113.25 -61.00  30.00   56
  4  ω     41.00  69.00   0.50    0.05    --  113.25 -61.00 -30.00   56
  5  ω     99.00 171.00   0.50    0.05    --  113.25  30.00 -90.00  144
  6  ω    110.00 176.00   0.50    0.05    --  113.25  38.00-168.00  132
  7  ω     56.00 100.00   0.50    0.05    --   47.60 151.00-144.00   88
  8  ω     86.00 120.00   0.50    0.05    --   47.60  57.00-120.00   68
  9  ω     40.00  66.00   0.50    0.05    --   47.60  57.00-120.00   52
 10  ω    -22.00  19.00   0.50    0.05    --  -47.60  19.00  90.00   82
 11  ω    -62.00 -34.00   0.50    0.05    -- -105.00  61.00  60.00   56
 12  ω    -97.00 -72.00   0.50    0.05    -- -105.00 122.00  54.00   50
 13  ω   -131.00 -76.00   0.50    0.05    -- -105.00  84.00 -19.00  110
 14  ω    -69.00 -39.00   0.50    0.05    -- -105.00  61.00 -30.00   60
 15  ω    -74.00 -26.00   0.50    0.05    --  -47.60 151.00-144.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1719712000
_diffrn_orient_matrix_UB_12      0.0268601000
_diffrn_orient_matrix_UB_13      0.0208886000
_diffrn_orient_matrix_UB_21      -0.0476017000
_diffrn_orient_matrix_UB_22      -0.1159821000
_diffrn_orient_matrix_UB_23      -0.0482160000
_diffrn_orient_matrix_UB_31      0.0137429000
_diffrn_orient_matrix_UB_32      -0.0654395000
_diffrn_orient_matrix_UB_33      0.0940498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                2335
_reflns_number_total             2553
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+4.7320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.66(14)
 0.34(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00N-C00E
 1.52 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C00E) \\sim Ueq, Uanis(C00N) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C00N) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00M) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00K) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00E) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
5.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00K(H00K)
5.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J)
5.c Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00D), C00N(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.40349(8) 0.61739(6) 0.25053(8) 0.0217(3) Uani 1 1 d . . . . .
O002 O 0.3083(8) 0.5107(7) 0.1497(4) 0.0356(15) Uani 1 1 d . . . . .
O003 O 0.2883(5) 0.7653(4) 0.2502(6) 0.0336(10) Uani 1 1 d . . . . .
O004 O 0.5687(8) 0.6612(6) 0.3492(5) 0.0456(18) Uani 1 1 d . . . . .
O005 O 0.0543(5) 0.6792(4) 0.2508(6) 0.0411(11) Uani 1 1 d . . . . .
N006 N 0.0902(9) 0.4331(6) 0.0289(5) 0.0313(17) Uani 1 1 d . . . . .
C007 C 0.6753(12) 0.5922(8) 0.3747(6) 0.030(2) Uani 1 1 d . . . . .
O008 O 0.4282(8) 0.3384(6) 0.1546(5) 0.0468(18) Uani 1 1 d . . . . .
O009 O 0.6968(9) 0.4891(7) 0.3509(4) 0.0398(16) Uani 1 1 d . . . . .
N00A N 0.9093(9) 0.5627(6) 0.4765(5) 0.0371(19) Uani 1 1 d . . . . .
C00B C 0.1390(7) 0.7665(5) 0.2507(9) 0.0297(12) Uani 1 1 d . . . . .
C00C C 0.000000 0.500000 0.0826(8) 0.034(3) Uani 1 2 d S T P . .
C00D C 0.0679(7) 0.8882(5) 0.2485(8) 0.0308(13) Uani 1 1 d . . . . .
C00E C 0.7767(15) 0.6368(9) 0.4490(8) 0.067(2) Uani 1 1 d D U . . .
H00E H 0.709145 0.613853 0.501040 0.080 Uiso 1 1 calc R U . . .
C00F C 1.000000 0.500000 0.4234(11) 0.044(4) Uani 1 2 d S T P . .
H00F H 0.999998 0.500002 0.358351 0.053 Uiso 1 2 calc R U P . .
C00G C -0.0938(7) 0.9000(6) 0.2479(8) 0.0339(14) Uani 1 1 d . . . . .
C00H C 0.0542(11) 0.4564(9) -0.0612(6) 0.039(2) Uani 1 1 d . . . . .
C00I C 0.1596(8) 0.9885(6) 0.2464(8) 0.0362(15) Uani 1 1 d . . . . .
C00J C 0.9419(12) 0.5406(10) 0.5680(6) 0.047(3) Uani 1 1 d . . . . .
H00J H 0.894307 0.574269 0.619950 0.057 Uiso 1 1 calc R U . . .
C00K C 0.1938(8) 0.3432(6) 0.0713(5) 0.0234(13) Uani 1 1 d . U . . .
H00K H 0.133973 0.291630 0.112844 0.028 Uiso 1 1 calc R U . . .
C00L C 0.3254(11) 0.4056(8) 0.1273(6) 0.029(2) Uani 1 1 d . . . . .
C00M C 0.2679(11) 0.2694(8) -0.0091(7) 0.043(2) Uani 1 1 d . U . . .
H00A H 0.187149 0.236258 -0.047275 0.065 Uiso 1 1 calc R U . . .
H00B H 0.329502 0.207047 0.017053 0.065 Uiso 1 1 calc R U . . .
H00D H 0.332603 0.319447 -0.046748 0.065 Uiso 1 1 calc R U . . .
C00N C 0.792(2) 0.7654(10) 0.4771(12) 0.102(5) Uani 1 1 d D U . . .
H00L H 0.837625 0.809218 0.426595 0.153 Uiso 1 1 calc R U . . .
H00M H 0.857775 0.771304 0.531315 0.153 Uiso 1 1 calc R U . . .
H00N H 0.691578 0.796889 0.491349 0.153 Uiso 1 1 calc R U . . .
H00I H 0.288(8) 0.986(6) 0.265(6) 0.02(2) Uiso 1 1 d . . . . .
H00G H -0.153(10) 0.825(8) 0.255(9) 0.05(2) Uiso 1 1 d . . . . .
H00C H 0.000000 0.500000 0.140(7) 0.01(2) Uiso 1 2 d S . P . .
H00H H 0.108(11) 0.420(8) -0.104(7) 0.04(3) Uiso 1 1 d . . . . .


_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 Zn01 3.1383(12) 2_665 ?
Zn01 O002 2.053(6) . ?
Zn01 O003 1.949(4) . ?
Zn01 O004 2.064(6) . ?
Zn01 O008 2.057(6) 2_665 ?
Zn01 O009 2.065(7) 2_665 ?
O002 C00L 1.242(11) . ?
O003 C00B 1.285(8) . ?
O004 C007 1.260(11) . ?
O005 C00B 1.230(8) . ?
N006 C00C 1.330(9) . ?
N006 C00H 1.351(11) . ?
N006 C00K 1.484(9) . ?
C007 O009 1.232(11) . ?
C007 C00E 1.464(14) . ?
O008 C00L 1.232(11) . ?
N00A C00E 1.470(14) . ?
N00A C00F 1.301(11) . ?
N00A C00J 1.361(11) . ?
C00B C00D 1.510(7) . ?
C00C H00C 0.82(10) . ?
C00D C00G 1.399(9) . ?
C00D C00I 1.384(10) . ?
C00E H00E 0.9800 . ?
C00E C00N 1.5190(13) . ?
C00F H00F 0.9300 . ?
C00G C00I 1.386(9) 2_575 ?
C00G H00G 0.99(9) . ?
C00H C00H 1.359(19) 2_565 ?
C00H H00H 0.87(10) . ?
C00I H00I 1.14(7) . ?
C00J C00J 1.36(2) 2_765 ?
C00J H00J 0.9300 . ?
C00K H00K 0.9800 . ?
C00K C00L 1.557(11) . ?
C00K C00M 1.559(11) . ?
C00M H00A 0.9600 . ?
C00M H00B 0.9600 . ?
C00M H00D 0.9600 . ?
C00N H00L 0.9600 . ?
C00N H00M 0.9600 . ?
C00N H00N 0.9600 . ?

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
O002 Zn01 Zn01 73.2(2) . 2_665 ?
O002 Zn01 O004 153.8(3) . . ?
O002 Zn01 O008 87.5(3) . 2_665 ?
O002 Zn01 O009 88.7(2) . 2_665 ?
O003 Zn01 Zn01 178.62(14) . 2_665 ?
O003 Zn01 O002 107.6(3) . . ?
O003 Zn01 O004 98.3(3) . . ?
O003 Zn01 O008 98.5(3) . 2_665 ?
O003 Zn01 O009 107.0(3) . 2_665 ?
O004 Zn01 Zn01 80.75(19) . 2_665 ?
O004 Zn01 O009 87.3(3) . 2_665 ?
O008 Zn01 Zn01 80.44(19) 2_665 2_665 ?
O008 Zn01 O004 85.0(2) 2_665 . ?
O008 Zn01 O009 154.2(3) 2_665 2_665 ?
O009 Zn01 Zn01 74.1(2) 2_665 2_665 ?
C00L O002 Zn01 134.3(6) . . ?
C00B O003 Zn01 121.2(4) . . ?
C007 O004 Zn01 123.4(6) . . ?
C00C N006 C00H 107.8(8) . . ?
C00C N006 C00K 120.4(7) . . ?
C00H N006 C00K 131.4(7) . . ?
O004 C007 C00E 115.5(8) . . ?
O009 C007 O004 128.2(10) . . ?
O009 C007 C00E 116.0(9) . . ?
C00L O008 Zn01 124.5(6) . 2_665 ?
C007 O009 Zn01 133.1(7) . 2_665 ?
C00F N00A C00E 128.4(9) . . ?
C00F N00A C00J 109.7(9) . . ?
C00J N00A C00E 121.5(8) . . ?
O003 C00B C00D 114.5(5) . . ?
O005 C00B O003 125.7(5) . . ?
O005 C00B C00D 119.7(5) . . ?
N006 C00C N006 109.4(10) 2_565 . ?
N006 C00C H00C 125.3(5) 2_565 . ?
N006 C00C H00C 125.3(5) . . ?
C00G C00D C00B 119.4(6) . . ?
C00I C00D C00B 121.3(6) . . ?
C00I C00D C00G 119.3(6) . . ?
C007 C00E N00A 117.4(8) . . ?
C007 C00E H00E 96.1 . . ?
C007 C00E C00N 125.2(11) . . ?
N00A C00E H00E 96.1 . . ?
N00A C00E C00N 114.1(11) . . ?
C00N C00E H00E 96.1 . . ?
N00A C00F N00A 108.5(13) . 2_765 ?
N00A C00F H00F 125.7 . . ?
N00A C00F H00F 125.7 2_765 . ?
C00D C00G H00G 115(5) . . ?
C00I C00G C00D 119.6(6) 2_575 . ?
C00I C00G H00G 125(5) 2_575 . ?
N006 C00H C00H 107.4(5) . 2_565 ?
N006 C00H H00H 117(6) . . ?
C00H C00H H00H 135(6) 2_565 . ?
C00D C00I C00G 121.1(6) . 2_575 ?
C00D C00I H00I 122(4) . . ?
C00G C00I H00I 115(4) 2_575 . ?
N00A C00J H00J 127.0 . . ?
C00J C00J N00A 106.0(5) 2_765 . ?
C00J C00J H00J 127.0 2_765 . ?
N006 C00K H00K 110.0 . . ?
N006 C00K C00L 109.6(6) . . ?
N006 C00K C00M 108.2(6) . . ?
C00L C00K H00K 110.0 . . ?
C00L C00K C00M 109.1(6) . . ?
C00M C00K H00K 110.0 . . ?
O002 C00L C00K 118.8(8) . . ?
O008 C00L O002 126.7(9) . . ?
O008 C00L C00K 113.8(7) . . ?
C00K C00M H00A 109.5 . . ?
C00K C00M H00B 109.5 . . ?
C00K C00M H00D 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00D 109.5 . . ?
H00B C00M H00D 109.5 . . ?
C00E C00N H00L 109.5 . . ?
C00E C00N H00M 109.5 . . ?
C00E C00N H00N 109.5 . . ?
H00L C00N H00M 109.5 . . ?
H00L C00N H00N 109.5 . . ?
H00M C00N H00N 109.5 . . ?

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
Zn01 O002 C00L O008 -11.8(16) . . . . ?
Zn01 O002 C00L C00K 158.3(6) . . . . ?
Zn01 O003 C00B O005 0(2) . . . . ?
Zn01 O003 C00B C00D -178.9(6) . . . . ?
Zn01 O004 C007 O009 -3.7(15) . . . . ?
Zn01 O004 C007 C00E -177.0(7) . . . . ?
Zn01 O008 C00L O002 2.7(14) 2_665 . . . ?
Zn01 O008 C00L C00K -167.9(5) 2_665 . . . ?
O003 C00B C00D C00G 179.4(12) . . . . ?
O003 C00B C00D C00I -0.2(16) . . . . ?
O004 C007 O009 Zn01 8.6(17) . . . 2_665 ?
O004 C007 C00E N00A -175.9(9) . . . . ?
O004 C007 C00E C00N -17.8(19) . . . . ?
O005 C00B C00D C00G 0.8(19) . . . . ?
O005 C00B C00D C00I -178.7(12) . . . . ?
N006 C00K C00L O002 17.7(10) . . . . ?
N006 C00K C00L O008 -170.9(7) . . . . ?
O009 C007 C00E N00A 10.0(15) . . . . ?
O009 C007 C00E C00N 168.1(13) . . . . ?
C00B C00D C00G C00I 179.6(9) . . . 2_575 ?
C00B C00D C00I C00G -177.6(14) . . . 2_575 ?
C00C N006 C00H C00H 3.1(13) . . . 2_565 ?
C00C N006 C00K C00L -68.2(8) . . . . ?
C00C N006 C00K C00M 173.0(6) . . . . ?
C00E C007 O009 Zn01 -178.1(7) . . . 2_665 ?
C00E N00A C00F N00A -172.7(11) . . . 2_765 ?
C00E N00A C00J C00J 173.0(11) . . . 2_765 ?
C00F N00A C00E C007 39.1(15) . . . . ?
C00F N00A C00E C00N -121.4(11) . . . . ?
C00F N00A C00J C00J -0.4(15) . . . 2_765 ?
C00G C00D C00I C00G 2.9(15) . . . 2_575 ?
C00H N006 C00C N006 -1.2(5) . . . 2_565 ?
C00H N006 C00K C00L 119.4(10) . . . . ?
C00H N006 C00K C00M 0.6(12) . . . . ?
C00I C00D C00G C00I -0.8(18) . . . 2_575 ?
C00J N00A C00E C007 -133.0(11) . . . . ?
C00J N00A C00E C00N 66.5(16) . . . . ?
C00J N00A C00F N00A 0.2(6) . . . 2_765 ?
C00K N006 C00C N006 -175.2(8) . . . 2_565 ?
C00K N006 C00H C00H 176.3(9) . . . 2_565 ?
C00M C00K C00L O002 136.0(8) . . . . ?
C00M C00K C00L O008 -52.6(9) . . . . ?

_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 3.392
_oxdiff_exptl_absorpt_empirical_full_min 0.625
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.66(14)
2 0.34(14)

####################################################################### 
# 
# 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_d-24-20250106_auto
_database_code_depnum_ccdc_archive 'CCDC 2415210'
loop_
_audit_author_name
_audit_author_address
ZHR
;FuJian Normal University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        D-24
_chemical_formula_moiety         'C25 H23 N5 O12 Zn2'
_chemical_formula_sum            'C25 H23 N5 O12 Zn2'
_chemical_formula_weight         716.22
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
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      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                   8.50770(10)
_cell_length_b                   11.3704(2)
_cell_length_c                   14.5983(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1412.18(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19512
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      30.7970
_cell_measurement_theta_min      2.2610
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.814
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  70.00   0.50    4.74    --   -5.60  19.00  90.00  182
  2  ω    -22.00  67.00   0.50    4.74    --   -5.60  57.00 -30.00  178
  3  ω    -18.00  28.00   0.50    4.74    --   -5.60 -99.00 150.00   92
  4  ω    -18.00  28.00   0.50    4.74    --   -5.60 -99.00 -90.00   92
  5  ω    -78.00  67.00   0.50    4.74    --   -5.60   0.00-180.00  290
  6  ω    -78.00  67.00   0.50    4.74    --   -5.60   0.00-180.00  290
  7  ω    -17.00  79.00   0.50    4.74    --    6.46  77.00-120.00  192
  8  ω    -18.00  26.00   0.50    4.74    --   -5.60 -99.00  30.00   88
  9  ω    -20.00  68.00   0.50    4.74    --   -5.60  38.00-120.00  176
 10  ω    -67.00  -9.00   0.50    4.74    --    6.30 -57.00 -90.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0331195000
_diffrn_orient_matrix_UB_12      0.0563537000
_diffrn_orient_matrix_UB_13      0.0077131000
_diffrn_orient_matrix_UB_21      0.0593675000
_diffrn_orient_matrix_UB_22      -0.0120921000
_diffrn_orient_matrix_UB_23      -0.0328252000
_diffrn_orient_matrix_UB_31      -0.0482822000
_diffrn_orient_matrix_UB_32      0.0238347000
_diffrn_orient_matrix_UB_33      -0.0349865000
_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              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                3530
_reflns_number_total             3907
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.1053
_refine_ls_restrained_S_all      23.546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+23.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2611
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.71(9)
 0.29(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00M_$1-C00M_$2
 1.47 with sigma of 0.01
 C00M_$3-C00M
 1.47 with sigma of 0.01
4. Rigid bond restraints
 C00E, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C00E \\sim N4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C009) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00D) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O006) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C00E) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00I) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00M) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Fixed Sof: N4(0.5) H4A(0.5) H4B(0.5)
 Fixed Y: N002(0.544549) N4(1.008181)
7.a Riding coordinates:
 N4(H4A,H4B)
7.b Ternary CH refined with riding coordinates:
 C00F(H00F), C00H(H00H)
7.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00M(H00M)
7.d Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00L(H00E,H00G,H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.40066(15) 0.61519(11) 0.74637(11) 0.0259(4) Uani 1 1 d . . . . .
N002 N 0.9023(19) 0.544549 0.5153(8) 0.048(4) Uani 1 1 d . . . . .
O003 O 0.7033(17) 0.4920(19) 0.6541(9) 0.067(5) Uani 1 1 d . . . . .
O004 O 0.5719(14) 0.6606(10) 0.8396(9) 0.044(3) Uani 1 1 d . . . . .
O005 O 0.6920(14) 0.4908(9) 0.8492(6) 0.027(2) Uani 1 1 d . . . . .
O006 O 0.0493(11) 0.6772(8) 0.7490(10) 0.044(2) Uani 1 1 d . U . . .
C007 C 0.672(2) 0.593(2) 0.6221(12) 0.051(6) Uani 1 1 d . . . . .
O008 O 0.2854(12) 0.7624(9) 0.7437(12) 0.057(3) Uani 1 1 d . . . . .
C009 C 1.000000 0.500000 0.9196(10) 0.016(3) Uani 1 2 d S TU P . .
H009 H 1.000001 0.500003 0.854573 0.020 Uiso 1 2 calc R U P . .
O00A O 0.5622(17) 0.6581(18) 0.6435(10) 0.068(5) Uani 1 1 d . . . . .
C1 C 0.936(2) 0.525(4) 0.4269(12) 0.094(11) Uani 1 1 d . . . . .
C00C C 0.1393(15) 0.7661(12) 0.7577(13) 0.039(3) Uani 1 1 d . U . . .
C00D C -0.0977(15) 0.9001(11) 0.7561(11) 0.036(2) Uani 1 1 d . U . . .
H00D H -0.163792 0.833053 0.760985 0.043 Uiso 1 1 calc R U . A 2
C00E C 0.1606(16) 0.9861(12) 0.7520(14) 0.040(3) Uani 1 1 d . U . . .
C00F C 0.7971(19) 0.6525(17) 0.9301(10) 0.042(4) Uani 1 1 d . . . . .
H00F H 0.852600 0.711520 0.890920 0.050 Uiso 1 1 calc R U . . .
C00G C 0.0645(15) 0.8891(12) 0.7527(11) 0.039(3) Uani 1 1 d . . . . .
C00H C 0.769(2) 0.637(2) 0.5376(12) 0.058(6) Uani 1 1 d . . . . .
H00H H 0.694694 0.629665 0.484905 0.069 Uiso 1 1 calc R U . . .
C00I C 0.716(2) 0.7200(19) 1.0100(15) 0.059(5) Uani 1 1 d . U . . .
H00A H 0.671197 0.663378 1.053436 0.089 Uiso 1 1 calc R U . . .
H00B H 0.631672 0.769634 0.985336 0.089 Uiso 1 1 calc R U . . .
H00C H 0.793309 0.769315 1.041407 0.089 Uiso 1 1 calc R U . . .
N00J N 0.9110(16) 0.5736(12) 0.9649(7) 0.033(3) Uani 1 1 d . . . . .
C00K C 0.6726(17) 0.5905(14) 0.8704(9) 0.028(3) Uani 1 1 d . . . . .
C00L C 0.810(4) 0.756(2) 0.539(2) 0.109(12) Uani 1 1 d . . . . .
H00E H 0.924327 0.763538 0.545717 0.164 Uiso 1 1 calc R U . . .
H00G H 0.757403 0.795020 0.589904 0.164 Uiso 1 1 calc R U . . .
H00I H 0.777669 0.792686 0.480933 0.164 Uiso 1 1 calc R U . . .
C00M C 0.949(3) 0.5526(14) 1.0566(18) 0.074(7) Uani 1 1 d D U . . .
H00M H 0.916553 0.597035 1.108343 0.089 Uiso 1 1 calc R U . . .
N4 N 0.317(4) 1.008181 0.774(3) 0.077(8) Uani 0.5 1 d . U P B 1
H4A H 0.364005 0.939570 0.768493 0.093 Uiso 0.5 1 d R U P B 1
H4B H 0.350575 1.055560 0.730263 0.093 Uiso 0.5 1 d R U P B 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 Zn01 3.117(2) 2_665 ?
Zn01 O003 2.021(15) 2_665 ?
Zn01 O004 2.059(11) . ?
Zn01 O005 2.080(10) 2_665 ?
Zn01 O008 1.940(9) . ?
Zn01 O00A 2.093(15) . ?
N002 C1 1.34(2) . ?
N002 C00H 1.58(2) . ?
O003 C007 1.27(3) . ?
O004 C00K 1.253(17) . ?
O005 C00K 1.187(18) . ?
O006 C00C 1.275(16) . ?
C007 O00A 1.23(3) . ?
C007 C00H 1.57(2) . ?
O008 C00C 1.261(16) . ?
C009 H009 0.9500 . ?
C009 N00J 1.308(14) 2_765 ?
C009 N00J 1.308(14) . ?
C1 C1 1.23(5) 2_765 ?
C00C C00G 1.538(18) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.401(18) 2_575 ?
C00D C00G 1.387(17) . ?
C00E C00G 1.373(19) . ?
C00E N4 1.39(4) . ?
C00F H00F 1.0000 . ?
C00F C00I 1.56(2) . ?
C00F N00J 1.41(2) . ?
C00F C00K 1.54(2) . ?
C00H H00H 1.0000 . ?
C00H C00L 1.40(3) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
N00J C00M 1.40(3) . ?
C00L H00E 0.9800 . ?
C00L H00G 0.9800 . ?
C00L H00I 0.9800 . ?
C00M C00M 1.476(13) 2_765 ?
C00M H00M 0.9500 . ?
N4 H4A 0.8798 . ?
N4 H4B 0.8797 . ?

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
O003 Zn01 Zn01 74.4(5) 2_665 2_665 ?
O003 Zn01 O004 154.4(6) 2_665 . ?
O003 Zn01 O005 88.1(5) 2_665 2_665 ?
O003 Zn01 O00A 87.1(7) 2_665 . ?
O004 Zn01 Zn01 80.0(3) . 2_665 ?
O004 Zn01 O005 86.3(5) . 2_665 ?
O004 Zn01 O00A 87.2(5) . . ?
O005 Zn01 Zn01 73.7(3) 2_665 2_665 ?
O005 Zn01 O00A 154.4(6) 2_665 . ?
O008 Zn01 Zn01 177.3(4) . 2_665 ?
O008 Zn01 O003 106.6(7) . 2_665 ?
O008 Zn01 O004 98.9(6) . . ?
O008 Zn01 O005 108.8(5) . 2_665 ?
O008 Zn01 O00A 96.7(7) . . ?
O00A Zn01 Zn01 80.8(5) . 2_665 ?
C1 N002 C00H 117.5(16) . . ?
C007 O003 Zn01 134.3(13) . 2_665 ?
C00K O004 Zn01 124.2(10) . . ?
C00K O005 Zn01 133.6(10) . 2_665 ?
O003 C007 C00H 117.6(19) . . ?
O00A C007 O003 127.8(19) . . ?
O00A C007 C00H 114(2) . . ?
C00C O008 Zn01 121.6(10) . . ?
N00J C009 H009 120.3 2_765 . ?
N00J C009 H009 120.3 . . ?
N00J C009 N00J 119.3(15) 2_765 . ?
C007 O00A Zn01 122.6(16) . . ?
C1 C1 N002 105.5(11) 2_765 . ?
O006 C00C C00G 117.9(12) . . ?
O008 C00C O006 123.4(14) . . ?
O008 C00C C00G 115.5(12) . . ?
C00E C00D H00D 121.2 2_575 . ?
C00G C00D H00D 121.2 . . ?
C00G C00D C00E 117.5(12) . 2_575 ?
C00G C00E C00D 120.9(12) . 2_575 ?
C00G C00E N4 135.5(13) . . ?
N4 C00E C00D 100.9(11) . 2_575 ?
C00I C00F H00F 107.9 . . ?
N00J C00F H00F 107.9 . . ?
N00J C00F C00I 110.4(14) . . ?
N00J C00F C00K 112.5(14) . . ?
C00K C00F H00F 107.9 . . ?
C00K C00F C00I 110.0(14) . . ?
C00D C00G C00C 119.5(12) . . ?
C00E C00G C00C 119.0(11) . . ?
C00E C00G C00D 121.3(12) . . ?
N002 C00H H00H 104.1 . . ?
C007 C00H N002 109.4(16) . . ?
C007 C00H H00H 104.1 . . ?
C00L C00H N002 118(2) . . ?
C00L C00H C007 115.5(19) . . ?
C00L C00H H00H 104.1 . . ?
C00F C00I H00A 109.5 . . ?
C00F C00I H00B 109.5 . . ?
C00F C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C009 N00J C00F 128.4(11) . . ?
C009 N00J C00M 103.9(11) . . ?
C00M N00J C00F 127.7(11) . . ?
O004 C00K C00F 112.5(14) . . ?
O005 C00K O004 127.5(14) . . ?
O005 C00K C00F 119.3(14) . . ?
C00H C00L H00E 109.5 . . ?
C00H C00L H00G 109.5 . . ?
C00H C00L H00I 109.5 . . ?
H00E C00L H00G 109.5 . . ?
H00E C00L H00I 109.5 . . ?
H00G C00L H00I 109.5 . . ?
N00J C00M C00M 105.9(7) . 2_765 ?
N00J C00M H00M 127.0 . . ?
C00M C00M H00M 127.0 2_765 . ?
C00E N4 H4A 104.8 . . ?
C00E N4 H4B 104.9 . . ?
H4A N4 H4B 109.5 . . ?

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
Zn01 O003 C007 O00A 3(4) 2_665 . . . ?
Zn01 O003 C007 C00H -169.6(15) 2_665 . . . ?
Zn01 O004 C00K O005 4(3) . . . . ?
Zn01 O004 C00K C00F 173.2(10) . . . . ?
Zn01 O005 C00K O004 8(3) 2_665 . . . ?
Zn01 O005 C00K C00F -160.5(11) 2_665 . . . ?
Zn01 O008 C00C O006 -20(3) . . . . ?
Zn01 O008 C00C C00G -179.6(12) . . . . ?
O003 C007 O00A Zn01 2(3) . . . . ?
O003 C007 C00H N002 -5(3) . . . . ?
O003 C007 C00H C00L -141(3) . . . . ?
O006 C00C C00G C00D 12(3) . . . . ?
O006 C00C C00G C00E -173(2) . . . . ?
O008 C00C C00G C00D 172.2(18) . . . . ?
O008 C00C C00G C00E -13(3) . . . . ?
C009 N00J C00M C00M -8(3) . . . 2_765 ?
O00A C007 C00H N002 -178.4(18) . . . . ?
O00A C007 C00H C00L 46(3) . . . . ?
C1 N002 C00H C007 143(2) . . . . ?
C1 N002 C00H C00L -83(3) . . . . ?
C00D C00E C00G C00C -174.1(19) 2_575 . . . ?
C00D C00E C00G C00D 1(3) 2_575 . . . ?
C00E C00D C00G C00C 179.5(15) 2_575 . . . ?
C00E C00D C00G C00E 5(2) 2_575 . . . ?
C00F N00J C00M C00M 169(2) . . . 2_765 ?
C00H N002 C1 C1 164(4) . . . 2_765 ?
C00H C007 O00A Zn01 174.7(14) . . . . ?
C00I C00F N00J C009 178.1(14) . . . . ?
C00I C00F N00J C00M 1(3) . . . . ?
C00I C00F C00K O004 57(2) . . . . ?
C00I C00F C00K O005 -133.1(16) . . . . ?
N00J C009 N00J C00F -174.0(18) 2_765 . . . ?
N00J C009 N00J C00M 3.4(12) 2_765 . . . ?
N00J C00F C00K O004 -180.0(13) . . . . ?
N00J C00F C00K O005 -10(2) . . . . ?
C00K C00F N00J C009 55(2) . . . . ?
C00K C00F N00J C00M -122(2) . . . . ?
N4 C00E C00G C00C -17(4) . . . . ?
N4 C00E C00G C00D 158(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.038 27.7 0.0 ?
2 0.000 0.000 0.564 12.2 0.0 ?
3 0.500 0.500 0.038 27.7 0.0 ?
4 0.500 0.500 0.436 12.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.880
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.71(9)
2 0.29(9)

####################################################################### 
# 
# 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_d-42-20250106-cu_auto
_database_code_depnum_ccdc_archive 'CCDC 2415212'
loop_
_audit_author_name
_audit_author_address
ZHR
;FuJian Normal University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        d-42
_chemical_formula_moiety         'C26 H24.636 N4 O14 Zn2'
_chemical_formula_sum            'C26 H24.64 N4 O14 Zn2'
_chemical_formula_weight         747.87
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.51920(10)
_cell_length_b                   11.39000(10)
_cell_length_c                   15.03920(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.2670(10)
_cell_angle_gamma                90
_cell_volume                     1458.17(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2350
_cell_measurement_theta_min      2.9390
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             761
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.306
_diffrn_reflns_theta_min         2.941
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -39.00   0.50    0.19    --  -42.60 178.00  60.00  166
  2  ω    -26.00  38.00   0.50    0.19    --  -42.60  19.00-150.00  128
  3  ω    -26.00  38.00   0.50    0.19    --  -42.60  19.00   0.00  128
  4  ω    -26.00  38.00   0.50    0.19    --  -42.60  19.00 -60.00  128
  5  ω   -121.00 -41.00   0.50    0.19    --  -42.60-178.00-120.00  160
  6  ω   -117.00 -20.00   0.50    0.19    --  -42.60 -57.00  60.00  194
  7  ω   -117.00 -20.00   0.50    0.19    --  -42.60 -57.00  60.00  194
  8  ω    -26.00  38.00   0.50    0.19    --  -42.60  19.00  60.00  128
  9  ω    -23.00  81.00   0.50    0.19    --   42.60 -99.00 -60.00  208
 10  ω   -175.00 -83.00   0.50    0.77    -- -105.00 -95.00  90.00  184
 11  ω   -126.00 -31.00   0.50    0.77    -- -105.00 144.00 116.34  190
 12  ω   -105.00 -31.00   0.50    0.77    -- -105.00  77.00 150.00  148
 13  ω   -175.00 -55.00   0.50    0.77    -- -105.00 -15.00 120.00  240
 14  ω   -107.00 -32.00   0.50    0.77    -- -105.00 108.00 -37.93  150
 15  ω   -126.00 -31.00   0.50    0.77    -- -105.00 144.00 116.34  190
 16  ω     35.00  71.00   0.50    0.77    --  108.84 -61.00 -30.00   72
 17  ω     37.00 112.00   0.50    0.77    --  108.84-125.00  90.00  150
 18  ω     87.00 176.00   0.50    0.77    --  108.84  45.00  30.00  178
 19  ω     35.00  71.00   0.50    0.77    --  108.84 -61.00 120.00   72
 20  ω     35.00  71.00   0.50    0.77    --  108.84 -61.00 -60.00   72
 21  ω     34.00 105.00   0.50    0.77    --  108.84 -95.00  90.00  142
 22  ω     35.00 105.00   0.50    0.77    --  108.84 -77.00-120.00  140
 23  ω     34.00 105.00   0.50    0.77    --  108.84 -95.00  90.00  142
 24  ω     59.00 176.00   0.50    0.77    --  108.84  15.00   0.00  234
 25  ω     80.00 176.00   0.50    0.77    --  108.84  77.00-120.00  192
 26  ω     87.00 176.00   0.50    0.77    --  108.84  45.00  30.00  178
 27  ω     34.00 105.00   0.50    0.77    --  108.84 -95.00-150.00  142
 28  ω     35.00  71.00   0.50    0.77    --  108.84 -61.00-150.00   72
 29  ω     37.00 112.00   0.50    0.77    --  108.84-125.00 -30.00  150
 30  ω     37.00 112.00   0.50    0.77    --  108.84-125.00-150.00  150
 31  ω     37.00 112.00   0.50    0.77    --  108.84-125.00  60.00  150
 32  ω     35.00 105.00   0.50    0.77    --  108.84 -77.00 -60.00  140
 33  ω     74.00 176.00   0.50    0.77    --  108.84 125.00-150.00  204
 34  ω     35.00  71.00   0.50    0.77    --  108.84 -61.00   0.00   72
 35  ω     80.00 176.00   0.50    0.77    --  108.84  77.00-120.00  192
 36  ω   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00  30.00  206
 37  ω   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00 -30.00  206
 38  ω   -117.00 -20.00   0.50    0.19    --  -42.60 -57.00-120.00  194
 39  ω   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00-180.00  206
 40  ω   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00 150.00  206
 41  ω    -43.00  35.00   0.50    0.19    --  -42.60  38.00  90.00  156
 42  ω   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00  90.00  206
 43  ω   -117.00 -14.00   0.50    0.19    --  -42.60 -77.00-150.00  206
 44  ω     21.00 117.00   0.50    0.19    --   42.60  57.00 -90.00  192
 45  ω   -175.00 -82.00   0.50    0.77    -- -105.00 -44.00-163.92  186
 46  ω   -175.00 -82.00   0.50    0.77    -- -105.00 -44.00  -8.90  186
 47  ω   -175.00 -82.00   0.50    0.77    -- -105.00 -43.00  99.60  186
 48  ω   -175.00 -81.00   0.50    0.77    -- -105.00 -30.00-150.00  188
 49  ω   -117.00 -14.00   0.50    0.19    --  -42.72 -77.00 -90.00  206
 50  ω   -120.00 -19.00   0.50    0.19    --  -42.72 -38.00 -60.00  202
 51  ω   -117.00 -20.00   0.50    0.19    --  -42.72 -57.00  30.00  194
 52  ω   -121.00 -41.00   0.50    0.19    --  -42.72-178.00 -90.00  160
 53  ω   -120.00 -19.00   0.50    0.19    --  -42.72 -38.00 150.00  202
 54  ω     14.00 117.00   0.50    0.19    --   42.72  77.00-180.00  206
 55  ω     21.00 117.00   0.50    0.19    --   42.72  57.00  30.00  192
 56  ω   -108.00 -83.00   0.50    0.77    -- -105.00 110.00 140.58   50
 57  ω     56.00  82.00   0.50    0.77    --  108.84 -77.00 -30.00   52
 58  ω   -117.00 -19.00   0.50    0.19    --  -42.72 -65.00 170.82  196
 59  ω   -123.00 -12.00   0.50    0.19    --  -42.72 -19.00-150.00  222
 60  ω    -36.00  18.00   0.50    0.19    --   42.72   0.00-180.00  108
 61  ω    -34.00  43.00   0.50    0.19    --   42.72 -38.00   0.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1295339000
_diffrn_orient_matrix_UB_12      0.0421729000
_diffrn_orient_matrix_UB_13      0.0669301000
_diffrn_orient_matrix_UB_21      -0.1067472000
_diffrn_orient_matrix_UB_22      -0.0284109000
_diffrn_orient_matrix_UB_23      0.0775162000
_diffrn_orient_matrix_UB_31      0.0676793000
_diffrn_orient_matrix_UB_32      -0.1253064000
_diffrn_orient_matrix_UB_33      0.0048976000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4964
_reflns_number_total             5441
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+3.8193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(7)
 0.06(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C3-C2 \\sim C3A-C2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C3A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O005) \\sim Ueq, Uanis(C006) \\sim Ueq: with sigma of 0.0001 and sigma
for terminal atoms of 0.0001
Uanis(C00P) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(Zn02) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0001
5. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C017(H017), C018(H018)
6.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00S(H00S), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C011(H011)
6.c Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,H01H,H01I), C3(H3A,H3B,
 H3C), C3A(H3AA,H3AB,H3AC)
6.d Idealised tetrahedral OH refined as rotating group:
 O009(H009), O00C(H00C)
;
_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
Zn01 Zn 0.65170(11) 0.54391(7) 0.26291(7) 0.0298(3) Uani 1 1 d . . . . .
Zn02 Zn -0.15362(11) 0.76928(7) 0.23727(7) 0.0293(3) Uani 1 1 d . U . . .
O003 O 0.5293(7) 0.3984(7) 0.2713(4) 0.0354(15) Uani 1 1 d . . . . .
O004 O 0.6705(8) 0.8008(7) 0.1439(5) 0.050(2) Uani 1 1 d . . . . .
O005 O 0.2891(9) 0.4746(8) 0.2728(5) 0.0494(16) Uani 1 1 d . U . . .
C006 C 0.3780(10) 0.3910(9) 0.2685(6) 0.0288(17) Uani 1 1 d . U . . .
O007 O -0.0653(8) 0.6488(7) 0.1516(5) 0.0440(17) Uani 1 1 d . . . . .
O008 O -0.0434(8) 0.6819(8) 0.3415(5) 0.049(2) Uani 1 1 d . . . . .
O009 O -0.0743(7) 0.1308(9) 0.2523(5) 0.0459(19) Uani 1 1 d . . . . .
H009 H -0.113543 0.195985 0.258103 0.069 Uiso 1 1 calc R U . . .
N00A N 0.3274(8) 0.6812(8) 0.0330(4) 0.0317(17) Uani 1 1 d . . . . .
O00B O -0.1822(8) 0.4795(7) 0.1818(5) 0.053(2) Uani 1 1 d . . . . .
O00C O 0.5690(7) 0.1793(7) 0.2388(5) 0.0349(16) Uani 1 1 d . . . . .
H00C H 0.596463 0.248106 0.243786 0.052 Uiso 1 1 calc R U . . .
N00D N 0.1485(8) 0.5474(10) 0.0493(4) 0.0334(16) Uani 1 1 d . . . . .
O00E O -0.0338(7) 0.9139(7) 0.2251(4) 0.0372(16) Uani 1 1 d . . . . .
C00F C 0.0867(9) 0.1417(10) 0.2489(5) 0.028(2) Uani 1 1 d . . . . .
C00G C 0.1506(9) 0.2526(11) 0.2616(5) 0.029(2) Uani 1 1 d . . . . .
H00G H 0.085299 0.315977 0.272301 0.035 Uiso 1 1 calc R U . . .
O00H O 0.5526(7) 0.6294(8) 0.1554(4) 0.0445(19) Uani 1 1 d . . . . .
O00I O 0.6912(8) 0.8292(8) 0.3301(5) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.0332(12) 0.5594(10) 0.4605(7) 0.051(2) Uani 1 1 d D U . . .
H2 H -0.034504 0.571584 0.510939 0.061 Uiso 0.64(2) 1 calc R U P A 1
C00L C -0.0827(9) 0.5407(14) 0.1459(6) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.1791(10) 0.0460(12) 0.2341(6) 0.034(2) Uani 1 1 d . . . . .
C00N C 0.2955(11) 0.6266(12) -0.0501(6) 0.041(2) Uani 1 1 d . . . . .
H00N H 0.344308 0.642912 -0.102962 0.049 Uiso 1 1 calc R U . . .
N00O N 0.1643(8) 0.6406(8) 0.4777(5) 0.0373(19) Uani 1 1 d . . . . .
C00P C 0.4943(15) 0.8222(13) 0.4331(9) 0.079(3) Uani 1 1 d . U . . .
N00Q N 0.3580(9) 0.7561(10) 0.4609(6) 0.053(3) Uani 1 1 d . . . . .
O00R O 0.5531(9) 0.6649(8) 0.3432(5) 0.056(2) Uani 1 1 d . . . . .
C00S C 0.1832(10) 0.5479(13) -0.0390(6) 0.041(2) Uani 1 1 d . . . . .
H00S H 0.136247 0.501217 -0.083327 0.049 Uiso 1 1 calc R U . . .
C00T C -0.0707(11) 0.5891(10) 0.3804(6) 0.038(2) Uani 1 1 d . . . . .
C00U C 0.2595(13) 0.6842(12) 0.4183(7) 0.048(3) Uani 1 1 d . . . . .
H00U H 0.257314 0.667307 0.357723 0.058 Uiso 1 1 calc R U . . .
C00V C 0.5681(10) 0.7288(9) 0.1238(6) 0.034(2) Uani 1 1 d . . . . .
C00W C 0.2053(12) 0.6817(12) 0.5576(7) 0.046(3) Uani 1 1 d . . . . .
H00W H 0.160403 0.661134 0.610760 0.055 Uiso 1 1 calc R U . . .
C00X C 0.2375(10) 0.6287(12) 0.0911(6) 0.039(2) Uani 1 1 d . . . . .
H00X H 0.236464 0.645717 0.151555 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.3424(10) 0.0631(12) 0.2308(6) 0.036(3) Uani 1 1 d . . . . .
H00Y H 0.406503 -0.001216 0.220598 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.3113(9) 0.2695(10) 0.2583(5) 0.0258(16) Uani 1 1 d . . . . .
O010 O -0.1830(9) 0.5186(9) 0.3652(5) 0.065(3) Uani 1 1 d . . . . .
C011 C 0.3230(12) 0.7580(15) 0.5482(7) 0.051(3) Uani 1 1 d . . . . .
H011 H 0.371358 0.803400 0.592819 0.061 Uiso 1 1 calc R U . . .
C012 C 0.5146(14) 0.8248(13) -0.0257(7) 0.069(4) Uani 1 1 d . . . . .
H01A H 0.574489 0.763686 -0.052343 0.104 Uiso 1 1 calc R U . . .
H01B H 0.582708 0.889009 -0.009316 0.104 Uiso 1 1 calc R U . . .
H01C H 0.434384 0.851583 -0.067539 0.104 Uiso 1 1 calc R U . . .
C013 C 0.4105(10) 0.1724(10) 0.2423(6) 0.033(2) Uani 1 1 d . . . . .
C014 C 0.5819(10) 0.7682(12) 0.3593(6) 0.037(2) Uani 1 1 d . . . . .
C015 C 0.473(2) 0.9440(17) 0.4351(11) 0.114(6) Uani 1 1 d . U . . .
H01D H 0.400623 0.966799 0.387628 0.171 Uiso 1 1 calc R U . . .
H01E H 0.571886 0.982363 0.427931 0.171 Uiso 1 1 calc R U . . .
H01F H 0.431430 0.966242 0.491088 0.171 Uiso 1 1 calc R U . . .
C016 C -0.0339(12) 0.3806(9) 0.0314(7) 0.067(3) Uani 1 1 d . . . . .
H01G H -0.094564 0.423173 -0.013114 0.100 Uiso 1 1 calc R U . . .
H01H H -0.101485 0.328538 0.062318 0.100 Uiso 1 1 calc R U . . .
H01I H 0.045902 0.335923 0.003372 0.100 Uiso 1 1 calc R U . . .
C017 C 0.4387(7) 0.7774(7) 0.0567(4) 0.0247(14) Uani 1 1 d . . . . .
H017 H 0.381767 0.841006 0.085238 0.030 Uiso 1 1 calc R U . . .
C018 C 0.0440(7) 0.4681(6) 0.0982(4) 0.0247(13) Uani 1 1 d . . . . .
H018 H 0.107083 0.424209 0.142820 0.030 Uiso 1 1 calc R U . . .
O1 O 0.2087(7) 0.8369(6) 0.2228(5) 0.0461(18) Uani 1 1 d . . . . .
C6 C 0.1190(12) 0.9206(10) 0.2257(6) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.0799(17) 0.4433(12) 0.4688(11) 0.056(4) Uani 0.64(2) 1 d D U P A 1
H3A H 0.137701 0.421290 0.417851 0.085 Uiso 0.64(2) 1 calc R U P A 1
H3B H -0.011042 0.394057 0.472415 0.085 Uiso 0.64(2) 1 calc R U P A 1
H3C H 0.145440 0.434194 0.521712 0.085 Uiso 0.64(2) 1 calc R U P A 1
C3A C 0.001(4) 0.481(3) 0.5269(19) 0.052(7) Uani 0.36(2) 1 d D U P A 2
H3AA H 0.097856 0.450854 0.552395 0.078 Uiso 0.36(2) 1 calc R U P A 2
H3AB H -0.061388 0.418126 0.502708 0.078 Uiso 0.36(2) 1 calc R U P A 2
H3AC H -0.055350 0.520811 0.572170 0.078 Uiso 0.36(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn02 3.0886(9) 1_655 ?
Zn01 O003 1.965(7) . ?
Zn01 O00B 2.041(7) 1_655 ?
Zn01 O00H 2.042(7) . ?
Zn01 O00R 2.036(8) . ?
Zn01 O010 2.065(7) 1_655 ?
Zn02 O004 2.045(6) 1_455 ?
Zn02 O007 2.046(8) . ?
Zn02 O008 2.052(7) . ?
Zn02 O00E 1.950(7) . ?
Zn02 O00I 2.076(7) 1_455 ?
O003 C006 1.291(10) . ?
O004 C00V 1.226(11) . ?
O005 C006 1.219(13) . ?
C006 C00Z 1.503(15) . ?
O007 C00L 1.243(17) . ?
O008 C00T 1.234(13) . ?
O009 H009 0.8200 . ?
O009 C00F 1.380(10) . ?
N00A C00N 1.414(12) . ?
N00A C00X 1.327(12) . ?
N00A C017 1.483(10) . ?
O00B C00L 1.238(13) . ?
O00C H00C 0.8200 . ?
O00C C013 1.356(10) . ?
N00D C00S 1.373(11) . ?
N00D C00X 1.337(14) . ?
N00D C018 1.483(10) . ?
O00E C6 1.304(11) . ?
C00F C00G 1.385(16) . ?
C00F C1 1.367(16) . ?
C00G H00G 0.9300 . ?
C00G C00Z 1.385(11) . ?
O00H C00V 1.237(13) . ?
O00I C014 1.254(13) . ?
C2 H2 0.9800 . ?
C2 N00O 1.465(14) . ?
C2 C00T 1.505(14) . ?
C2 C3 1.385(17) . ?
C2 C3A 1.37(2) . ?
C00L C018 1.557(12) . ?
C1 C00Y 1.408(12) . ?
C1 C6 1.521(17) 1_545 ?
C00N H00N 0.9300 . ?
C00N C00S 1.327(16) . ?
N00O C00U 1.327(13) . ?
N00O C00W 1.324(13) . ?
C00P N00Q 1.458(16) . ?
C00P C014 1.495(16) . ?
C00P C015 1.40(2) . ?
N00Q C00U 1.320(14) . ?
N00Q C011 1.359(12) . ?
O00R C014 1.224(16) . ?
C00S H00S 0.9300 . ?
C00T O010 1.264(12) . ?
C00U H00U 0.9300 . ?
C00V C017 1.565(10) . ?
C00W H00W 0.9300 . ?
C00W C011 1.339(17) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C013 1.381(17) . ?
C00Z C013 1.418(15) . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C012 C017 1.520(12) . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C016 C018 1.546(10) . ?
C017 H017 0.9800 . ?
C018 H018 0.9800 . ?
O1 C6 1.224(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?

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
O003 Zn01 Zn02 176.4(2) . 1_655 ?
O003 Zn01 O00B 96.7(3) . 1_655 ?
O003 Zn01 O00H 104.4(3) . . ?
O003 Zn01 O00R 107.5(3) . . ?
O003 Zn01 O010 100.5(3) . 1_655 ?
O00B Zn01 Zn02 80.5(2) 1_655 1_655 ?
O00B Zn01 O00H 88.4(3) 1_655 . ?
O00B Zn01 O010 85.8(4) 1_655 1_655 ?
O00H Zn01 Zn02 73.3(2) . 1_655 ?
O00H Zn01 O010 154.9(3) . 1_655 ?
O00R Zn01 Zn02 75.4(2) . 1_655 ?
O00R Zn01 O00B 155.5(3) . 1_655 ?
O00R Zn01 O00H 88.8(4) . . ?
O00R Zn01 O010 86.4(4) . 1_655 ?
O010 Zn01 Zn02 81.7(3) 1_655 1_655 ?
O004 Zn02 Zn01 81.3(2) 1_455 1_455 ?
O004 Zn02 O007 87.9(3) 1_455 . ?
O004 Zn02 O008 155.6(3) 1_455 . ?
O004 Zn02 O00I 86.3(3) 1_455 1_455 ?
O007 Zn02 Zn01 74.6(2) . 1_455 ?
O007 Zn02 O008 89.3(3) . . ?
O007 Zn02 O00I 154.7(3) . 1_455 ?
O008 Zn02 Zn01 74.5(2) . 1_455 ?
O008 Zn02 O00I 86.0(3) . 1_455 ?
O00E Zn02 Zn01 177.9(2) . 1_455 ?
O00E Zn02 O004 99.2(3) . 1_455 ?
O00E Zn02 O007 107.5(3) . . ?
O00E Zn02 O008 104.8(3) . . ?
O00E Zn02 O00I 97.8(3) . 1_455 ?
O00I Zn02 Zn01 80.2(2) 1_455 1_455 ?
C006 O003 Zn01 125.8(7) . . ?
C00V O004 Zn02 123.1(6) . 1_655 ?
O003 C006 C00Z 115.9(9) . . ?
O005 C006 O003 124.7(10) . . ?
O005 C006 C00Z 119.5(8) . . ?
C00L O007 Zn02 131.5(7) . . ?
C00T O008 Zn02 133.5(7) . . ?
C00F O009 H009 109.5 . . ?
C00N N00A C017 129.5(7) . . ?
C00X N00A C00N 106.7(8) . . ?
C00X N00A C017 123.7(7) . . ?
C00L O00B Zn01 124.1(9) . 1_455 ?
C013 O00C H00C 109.5 . . ?
C00S N00D C018 129.7(9) . . ?
C00X N00D C00S 108.2(9) . . ?
C00X N00D C018 122.0(7) . . ?
C6 O00E Zn02 125.1(7) . . ?
O009 C00F C00G 117.5(9) . . ?
C1 C00F O009 120.9(9) . . ?
C1 C00F C00G 121.5(8) . . ?
C00F C00G H00G 119.8 . . ?
C00Z C00G C00F 120.4(10) . . ?
C00Z C00G H00G 119.8 . . ?
C00V O00H Zn01 133.9(6) . . ?
C014 O00I Zn02 123.7(8) . 1_655 ?
N00O C2 H2 104.0 . . ?
N00O C2 C00T 114.7(9) . . ?
C00T C2 H2 104.0 . . ?
C3 C2 H2 104.0 . . ?
C3 C2 N00O 111.9(10) . . ?
C3 C2 C00T 116.4(10) . . ?
C3A C2 N00O 116.9(13) . . ?
C3A C2 C00T 127.0(15) . . ?
O007 C00L C018 118.4(8) . . ?
O00B C00L O007 127.5(11) . . ?
O00B C00L C018 113.6(12) . . ?
C00F C1 C00Y 118.2(11) . . ?
C00F C1 C6 124.6(8) . 1_545 ?
C00Y C1 C6 117.2(11) . 1_545 ?
N00A C00N H00N 126.3 . . ?
C00S C00N N00A 107.5(8) . . ?
C00S C00N H00N 126.3 . . ?
C00U N00O C2 126.9(9) . . ?
C00W N00O C2 123.7(8) . . ?
C00W N00O C00U 109.4(9) . . ?
N00Q C00P C014 115.3(11) . . ?
C015 C00P N00Q 113.5(13) . . ?
C015 C00P C014 119.5(14) . . ?
C00U N00Q C00P 132.8(10) . . ?
C00U N00Q C011 108.6(9) . . ?
C011 N00Q C00P 118.4(10) . . ?
C014 O00R Zn01 133.1(7) . . ?
N00D C00S H00S 126.0 . . ?
C00N C00S N00D 108.0(9) . . ?
C00N C00S H00S 126.0 . . ?
O008 C00T C2 117.2(9) . . ?
O008 C00T O010 127.9(9) . . ?
O010 C00T C2 114.7(9) . . ?
N00O C00U H00U 126.3 . . ?
N00Q C00U N00O 107.4(9) . . ?
N00Q C00U H00U 126.3 . . ?
O004 C00V O00H 127.1(8) . . ?
O004 C00V C017 113.5(8) . . ?
O00H C00V C017 119.2(8) . . ?
N00O C00W H00W 126.1 . . ?
N00O C00W C011 107.8(9) . . ?
C011 C00W H00W 126.1 . . ?
N00A C00X N00D 109.6(8) . . ?
N00A C00X H00X 125.2 . . ?
N00D C00X H00X 125.2 . . ?
C1 C00Y H00Y 119.0 . . ?
C013 C00Y C1 122.1(11) . . ?
C013 C00Y H00Y 119.0 . . ?
C00G C00Z C006 119.6(9) . . ?
C00G C00Z C013 119.6(10) . . ?
C013 C00Z C006 120.7(7) . . ?
C00T O010 Zn01 122.3(7) . 1_455 ?
N00Q C011 H011 126.7 . . ?
C00W C011 N00Q 106.6(10) . . ?
C00W C011 H011 126.7 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C017 C012 H01A 109.5 . . ?
C017 C012 H01B 109.5 . . ?
C017 C012 H01C 109.5 . . ?
O00C C013 C00Y 117.5(9) . . ?
O00C C013 C00Z 124.2(9) . . ?
C00Y C013 C00Z 118.3(8) . . ?
O00I C014 C00P 115.5(11) . . ?
O00R C014 O00I 127.5(10) . . ?
O00R C014 C00P 116.1(10) . . ?
C00P C015 H01D 109.5 . . ?
C00P C015 H01E 109.5 . . ?
C00P C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C018 C016 H01G 109.5 . . ?
C018 C016 H01H 109.5 . . ?
C018 C016 H01I 109.5 . . ?
N00A C017 C00V 108.7(7) . . ?
N00A C017 C012 110.8(7) . . ?
N00A C017 H017 109.2 . . ?
C00V C017 H017 109.2 . . ?
C012 C017 C00V 109.9(7) . . ?
C012 C017 H017 109.2 . . ?
N00D C018 C00L 110.2(7) . . ?
N00D C018 C016 108.7(6) . . ?
N00D C018 H018 109.1 . . ?
C00L C018 H018 109.1 . . ?
C016 C018 C00L 110.7(7) . . ?
C016 C018 H018 109.1 . . ?
O00E C6 C1 112.8(10) . 1_565 ?
O1 C6 O00E 125.4(9) . . ?
O1 C6 C1 121.7(8) . 1_565 ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

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
Zn01 O003 C006 O005 -10.8(13) . . . . ?
Zn01 O003 C006 C00Z 168.5(5) . . . . ?
Zn01 O00B C00L O007 -0.2(15) 1_455 . . . ?
Zn01 O00B C00L C018 172.0(5) 1_455 . . . ?
Zn01 O00H C00V O004 11.7(17) . . . . ?
Zn01 O00H C00V C017 -162.3(6) . . . . ?
Zn01 O00R C014 O00I -2.7(19) . . . . ?
Zn01 O00R C014 C00P -171.7(8) . . . . ?
Zn02 O004 C00V O00H 0.7(15) 1_655 . . . ?
Zn02 O004 C00V C017 175.0(6) 1_655 . . . ?
Zn02 O007 C00L O00B 14.1(17) . . . . ?
Zn02 O007 C00L C018 -157.8(6) . . . . ?
Zn02 O008 C00T C2 -175.0(7) . . . . ?
Zn02 O008 C00T O010 -0.5(18) . . . . ?
Zn02 O00E C6 C1 -168.2(6) . . . 1_565 ?
Zn02 O00E C6 O1 9.7(14) . . . . ?
Zn02 O00I C014 C00P 173.4(8) 1_655 . . . ?
Zn02 O00I C014 O00R 4.4(17) 1_655 . . . ?
O003 C006 C00Z C00G 175.1(7) . . . . ?
O003 C006 C00Z C013 -7.1(12) . . . . ?
O004 C00V C017 N00A 176.5(8) . . . . ?
O004 C00V C017 C012 55.2(12) . . . . ?
O005 C006 C00Z C00G -5.5(13) . . . . ?
O005 C006 C00Z C013 172.3(9) . . . . ?
C006 C00Z C013 O00C 2.9(13) . . . . ?
C006 C00Z C013 C00Y -178.1(8) . . . . ?
O007 C00L C018 N00D -12.8(11) . . . . ?
O007 C00L C018 C016 -133.1(9) . . . . ?
O008 C00T O010 Zn01 2.4(17) . . . 1_455 ?
O009 C00F C00G C00Z -179.5(8) . . . . ?
O009 C00F C1 C00Y 179.6(8) . . . . ?
O009 C00F C1 C6 -3.8(13) . . . 1_545 ?
N00A C00N C00S N00D -2.7(13) . . . . ?
O00B C00L C018 N00D 174.2(7) . . . . ?
O00B C00L C018 C016 53.9(10) . . . . ?
C00F C00G C00Z C006 177.6(7) . . . . ?
C00F C00G C00Z C013 -0.3(12) . . . . ?
C00F C1 C00Y C013 0.2(12) . . . . ?
C00G C00F C1 C00Y -0.8(12) . . . . ?
C00G C00F C1 C6 175.8(9) . . . 1_545 ?
C00G C00Z C013 O00C -179.2(8) . . . . ?
C00G C00Z C013 C00Y -0.3(12) . . . . ?
O00H C00V C017 N00A -8.7(11) . . . . ?
O00H C00V C017 C012 -130.0(10) . . . . ?
C2 N00O C00U N00Q 178.2(10) . . . . ?
C2 N00O C00W C011 -176.6(11) . . . . ?
C2 C00T O010 Zn01 177.1(7) . . . 1_455 ?
C1 C00F C00G C00Z 0.9(13) . . . . ?
C1 C00Y C013 O00C 179.4(8) . . . . ?
C1 C00Y C013 C00Z 0.3(13) . . . . ?
C00N N00A C00X N00D -1.8(12) . . . . ?
C00N N00A C017 C00V -115.6(10) . . . . ?
C00N N00A C017 C012 5.2(13) . . . . ?
N00O C2 C00T O008 -5.3(14) . . . . ?
N00O C2 C00T O010 179.4(9) . . . . ?
N00O C00W C011 N00Q -3.7(15) . . . . ?
C00P N00Q C00U N00O 174.8(13) . . . . ?
C00P N00Q C011 C00W -173.5(11) . . . . ?
N00Q C00P C014 O00I 174.3(10) . . . . ?
N00Q C00P C014 O00R -15.4(16) . . . . ?
C00S N00D C00X N00A 0.1(13) . . . . ?
C00S N00D C018 C00L -123.9(11) . . . . ?
C00S N00D C018 C016 -2.4(13) . . . . ?
C00T C2 N00O C00U -44.4(15) . . . . ?
C00T C2 N00O C00W 135.7(11) . . . . ?
C00U N00O C00W C011 3.5(14) . . . . ?
C00U N00Q C011 C00W 2.5(16) . . . . ?
C00W N00O C00U N00Q -1.9(14) . . . . ?
C00X N00A C00N C00S 2.8(12) . . . . ?
C00X N00A C017 C00V 63.5(11) . . . . ?
C00X N00A C017 C012 -175.7(10) . . . . ?
C00X N00D C00S C00N 1.7(13) . . . . ?
C00X N00D C018 C00L 61.8(11) . . . . ?
C00X N00D C018 C016 -176.7(10) . . . . ?
C011 N00Q C00U N00O -0.4(15) . . . . ?
C014 C00P N00Q C00U -29(2) . . . . ?
C014 C00P N00Q C011 145.7(13) . . . . ?
C015 C00P N00Q C00U 113.9(17) . . . . ?
C015 C00P N00Q C011 -71.2(18) . . . . ?
C015 C00P C014 O00I 33.5(18) . . . . ?
C015 C00P C014 O00R -156.2(14) . . . . ?
C017 N00A C00N C00S -177.9(9) . . . . ?
C017 N00A C00X N00D 178.9(8) . . . . ?
C018 N00D C00S C00N -173.2(9) . . . . ?
C018 N00D C00X N00A 175.5(8) . . . . ?
C6 C1 C00Y C013 -176.6(9) 1_545 . . . ?
C3 C2 N00O C00U 91.0(15) . . . . ?
C3 C2 N00O C00W -88.9(14) . . . . ?
C3 C2 C00T O008 -138.6(13) . . . . ?
C3 C2 C00T O010 46.1(15) . . . . ?
C3A C2 N00O C00U 148(2) . . . . ?
C3A C2 N00O C00W -32(2) . . . . ?
C3A C2 C00T O008 161(2) . . . . ?
C3A C2 C00T O010 -14(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.211 0.242 0.464 33.2 2.5 ?
2 -0.111 0.417 0.600 7.2 1.0 ?
3 -0.211 0.742 0.536 33.2 2.3 ?
4 0.111 0.917 0.400 7.2 1.0 ?
5 0.251 0.103 0.033 27.5 0.0 ?
6 0.749 0.603 0.967 27.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.758
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(7)
2 0.06(7)

####################################################################### 
# 
# 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_d-6-20250105_auto
_database_code_depnum_ccdc_archive 'CCDC 2415209'
loop_
_audit_author_name
_audit_author_address
ZHR
;FuJian Normal University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        D-6
_chemical_formula_moiety         'C2.6 H2.4 N0.4 O1.2 Zn0.2'
_chemical_formula_sum            'C2.60 H0.05 N0.40 O1.20 Zn0.20'
_chemical_formula_weight         69.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
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'
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'
H H 0.0000 0.0000 '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                   8.5952(2)
_cell_length_b                   11.3099(2)
_cell_length_c                   14.1931(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1379.72(5)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    25134
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      30.7400
_cell_measurement_theta_min      2.2740
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00  90.00  116
  2  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00 150.00  116
  3  ω    -10.00  79.00   0.50    0.51    --    6.45  57.00 120.00  178
  4  ω    -17.00  79.00   0.50    0.51    --    6.45  77.00 -30.00  192
  5  ω     -8.00  80.00   0.50    0.51    --    6.45  38.00 -90.00  176
  6  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00 -30.00  116
  7  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00 -90.00  116
  8  ω    -67.00  19.00   0.50    0.51    --    6.45 -38.00-180.00  172
  9  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00-180.00  116
 10  ω    -18.00  28.00   0.50    0.51    --   -5.59 -99.00-180.00   92
 11  ω    -21.00  70.00   0.50    0.51    --   -5.59  19.00   0.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338500000
_diffrn_orient_matrix_UB_12      0.0361726000
_diffrn_orient_matrix_UB_13      0.0353307000
_diffrn_orient_matrix_UB_21      0.0554968000
_diffrn_orient_matrix_UB_22      -0.0447999000
_diffrn_orient_matrix_UB_23      0.0095881000
_diffrn_orient_matrix_UB_31      0.0508516000
_diffrn_orient_matrix_UB_32      0.0248489000
_diffrn_orient_matrix_UB_33      -0.0340132000
_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              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                3506
_reflns_number_total             3915
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.088(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+1.8969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00J(H00J), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00M(H00B,H00C,H00H), C00O(H00I,H00L,H00M)
;
_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
Zn01 Zn 0.59649(3) 0.61659(3) 0.74802(3) 0.01261(10) Uani 1 1 d . . . . .
O002 O 0.3087(4) 0.4902(3) 0.85020(19) 0.0210(7) Uani 1 1 d . . . . .
O003 O 0.4276(4) 0.6656(3) 0.8429(2) 0.0282(8) Uani 1 1 d . . . . .
O004 O 0.7114(2) 0.76543(18) 0.7480(3) 0.0201(4) Uani 1 1 d . . . . .
O005 O 0.9463(2) 0.67835(19) 0.7516(3) 0.0223(4) Uani 1 1 d . . . . .
O006 O 0.2999(4) 0.4889(3) 0.6480(2) 0.0248(7) Uani 1 1 d . . . . .
O007 O 0.4331(4) 0.6580(3) 0.6466(2) 0.0320(9) Uani 1 1 d . . . . .
N008 N 0.0870(5) 0.5686(3) 0.9687(2) 0.0168(7) Uani 1 1 d . . . . .
N009 N 0.0962(5) 0.5611(3) 0.5148(3) 0.0282(9) Uani 1 1 d . . . . .
C00A C 0.000000 0.500000 0.9146(4) 0.0179(11) Uani 1 2 d S T P . .
H00A H -0.000002 0.500002 0.847691 0.021 Uiso 1 2 calc R U P . .
C00B C 0.8607(3) 0.7659(3) 0.7506(4) 0.0181(5) Uani 1 1 d . . . . .
C00C C 0.3246(5) 0.5968(4) 0.8702(3) 0.0170(9) Uani 1 1 d . . . . .
C00D C 0.0593(6) 0.5400(5) 0.4240(3) 0.0343(12) Uani 1 1 d . . . . .
H00D H 0.106905 0.574477 0.370199 0.041 Uiso 1 1 calc R U . . .
C00E C 0.000000 0.500000 0.5697(5) 0.0351(18) Uani 1 2 d S T P . .
H00E H 0.000000 0.500000 0.636587 0.042 Uiso 1 2 calc R U P . .
C00F C 1.0945(4) 0.8993(3) 0.7561(3) 0.0216(6) Uani 1 1 d . . . . .
H00F H 1.159026 0.831156 0.756732 0.026 Uiso 1 1 calc R U . . .
C00G C 0.1935(5) 0.6583(4) 0.9284(3) 0.0187(8) Uani 1 1 d . . . . .
H00G H 0.132728 0.711092 0.885541 0.022 Uiso 1 1 calc R U . . .
C00H C 0.9323(4) 0.8875(3) 0.7550(3) 0.0199(6) Uani 1 1 d . . . . .
C00I C 0.3256(6) 0.5908(4) 0.6207(3) 0.0201(9) Uani 1 1 d . . . . .
C00J C 1.1602(4) 1.0114(3) 0.7562(3) 0.0229(6) Uani 1 1 d . . . . .
H00J H 1.270233 1.019297 0.757095 0.028 Uiso 1 1 calc R U . . .
C00K C 0.0536(5) 0.5434(4) 1.0617(3) 0.0219(9) Uani 1 1 d . . . . .
H00K H 0.097904 0.580257 1.115511 0.026 Uiso 1 1 calc R U . . .
C00M C 0.2648(5) 0.7343(4) 1.0085(3) 0.0259(9) Uani 1 1 d . . . . .
H00B H 0.181145 0.767847 1.047072 0.039 Uiso 1 1 calc R U . . .
H00C H 0.326609 0.798517 0.981071 0.039 Uiso 1 1 calc R U . . .
H00H H 0.331800 0.684711 1.047999 0.039 Uiso 1 1 calc R U . . .
C00N C 0.2265(6) 0.6401(5) 0.5400(5) 0.0512(17) Uani 1 1 d . . . . .
C00O C 0.1906(10) 0.7576(5) 0.5380(6) 0.093(4) Uani 1 1 d . . . . .
H00I H 0.132123 0.775355 0.480431 0.139 Uiso 1 1 calc R U . . .
H00L H 0.286736 0.804200 0.538897 0.139 Uiso 1 1 calc R U . . .
H00M H 0.127305 0.777579 0.593134 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn01 3.1155(6) 2_665 ?
Zn01 O002 2.056(3) 2_665 ?
Zn01 O003 2.056(3) . ?
Zn01 O004 1.951(2) . ?
Zn01 O006 2.058(3) 2_665 ?
Zn01 O007 2.065(3) . ?
O002 C00C 1.246(6) . ?
O003 C00C 1.241(5) . ?
O004 C00B 1.284(4) . ?
O005 C00B 1.233(4) . ?
O006 C00I 1.235(6) . ?
O007 C00I 1.252(6) . ?
N008 C00A 1.323(5) . ?
N008 C00G 1.482(5) . ?
N008 C00K 1.380(5) . ?
N009 C00D 1.349(6) . ?
N009 C00E 1.329(5) . ?
N009 C00N 1.477(6) . ?
C00A H00A 0.9500 . ?
C00B C00H 1.508(4) . ?
C00C C00G 1.561(6) . ?
C00D C00D 1.363(10) 2_565 ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00H 1.400(4) . ?
C00F C00J 1.388(4) . ?
C00G H00G 1.0000 . ?
C00G C00M 1.552(5) . ?
C00H C00J 1.393(5) 2_775 ?
C00I C00N 1.532(6) . ?
C00J H00J 0.9500 . ?
C00K C00K 1.346(10) 2_565 ?
C00K H00K 0.9500 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00M H00H 0.9800 . ?
C00N C00O 1.364(8) . ?
C00O H00I 0.9800 . ?
C00O H00L 0.9800 . ?
C00O H00M 0.9800 . ?

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
O002 Zn01 Zn01 73.36(10) 2_665 2_665 ?
O002 Zn01 O003 88.65(14) 2_665 . ?
O002 Zn01 O006 88.54(9) 2_665 2_665 ?
O002 Zn01 O007 153.46(14) 2_665 . ?
O003 Zn01 Zn01 81.51(9) . 2_665 ?
O003 Zn01 O006 156.07(14) . 2_665 ?
O003 Zn01 O007 85.14(12) . . ?
O004 Zn01 Zn01 178.23(7) . 2_665 ?
O004 Zn01 O002 107.85(13) . 2_665 ?
O004 Zn01 O003 97.16(13) . . ?
O004 Zn01 O006 106.32(13) . 2_665 ?
O004 Zn01 O007 98.53(13) . . ?
O006 Zn01 Zn01 74.91(10) 2_665 2_665 ?
O006 Zn01 O007 86.84(15) 2_665 . ?
O007 Zn01 Zn01 80.21(10) . 2_665 ?
C00C O002 Zn01 133.3(3) . 2_665 ?
C00C O003 Zn01 122.6(3) . . ?
C00B O004 Zn01 120.61(19) . . ?
C00I O006 Zn01 132.8(3) . 2_665 ?
C00I O007 Zn01 124.7(3) . . ?
C00A N008 C00G 121.8(3) . . ?
C00A N008 C00K 108.5(4) . . ?
C00K N008 C00G 129.7(4) . . ?
C00D N009 C00N 121.1(4) . . ?
C00E N009 C00D 108.8(4) . . ?
C00E N009 C00N 130.1(5) . . ?
N008 C00A N008 109.0(5) . 2_565 ?
N008 C00A H00A 125.5 . . ?
N008 C00A H00A 125.5 2_565 . ?
O004 C00B C00H 114.4(3) . . ?
O005 C00B O004 126.4(3) . . ?
O005 C00B C00H 119.2(3) . . ?
O002 C00C C00G 118.2(4) . . ?
O003 C00C O002 127.9(4) . . ?
O003 C00C C00G 113.6(4) . . ?
N009 C00D C00D 107.0(3) . 2_565 ?
N009 C00D H00D 126.5 . . ?
C00D C00D H00D 126.5 2_565 . ?
N009 C00E N009 108.3(6) . 2_565 ?
N009 C00E H00E 125.8 . . ?
N009 C00E H00E 125.8 2_565 . ?
C00H C00F H00F 120.2 . . ?
C00J C00F H00F 120.2 . . ?
C00J C00F C00H 119.5(3) . . ?
N008 C00G C00C 110.2(3) . . ?
N008 C00G H00G 108.7 . . ?
N008 C00G C00M 109.9(3) . . ?
C00C C00G H00G 108.7 . . ?
C00M C00G C00C 110.5(3) . . ?
C00M C00G H00G 108.7 . . ?
C00F C00H C00B 119.6(3) . . ?
C00J C00H C00B 121.1(3) 2_775 . ?
C00J C00H C00F 119.3(3) 2_775 . ?
O006 C00I O007 127.3(4) . . ?
O006 C00I C00N 118.3(4) . . ?
O007 C00I C00N 114.1(4) . . ?
C00F C00J C00H 121.1(3) . 2_775 ?
C00F C00J H00J 119.4 . . ?
C00H C00J H00J 119.4 2_775 . ?
N008 C00K H00K 126.5 . . ?
C00K C00K N008 107.0(2) 2_565 . ?
C00K C00K H00K 126.5 2_565 . ?
C00G C00M H00B 109.5 . . ?
C00G C00M H00C 109.5 . . ?
C00G C00M H00H 109.5 . . ?
H00B C00M H00C 109.5 . . ?
H00B C00M H00H 109.5 . . ?
H00C C00M H00H 109.5 . . ?
N009 C00N C00I 112.5(4) . . ?
C00O C00N N009 114.4(5) . . ?
C00O C00N C00I 119.7(5) . . ?
C00N C00O H00I 109.5 . . ?
C00N C00O H00L 109.5 . . ?
C00N C00O H00M 109.5 . . ?
H00I C00O H00L 109.5 . . ?
H00I C00O H00M 109.5 . . ?
H00L C00O H00M 109.5 . . ?

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
Zn01 O002 C00C O003 -14.7(7) 2_665 . . . ?
Zn01 O002 C00C C00G 158.6(3) 2_665 . . . ?
Zn01 O003 C00C O002 3.4(7) . . . . ?
Zn01 O003 C00C C00G -170.2(3) . . . . ?
Zn01 O004 C00B O005 1.4(8) . . . . ?
Zn01 O004 C00B C00H -177.2(3) . . . . ?
Zn01 O006 C00I O007 3.4(8) 2_665 . . . ?
Zn01 O006 C00I C00N 177.5(4) 2_665 . . . ?
Zn01 O007 C00I O006 -2.1(7) . . . . ?
Zn01 O007 C00I C00N -176.4(4) . . . . ?
O002 C00C C00G N008 13.1(5) . . . . ?
O002 C00C C00G C00M 134.8(4) . . . . ?
O003 C00C C00G N008 -172.6(4) . . . . ?
O003 C00C C00G C00M -50.9(5) . . . . ?
O004 C00B C00H C00F -178.6(5) . . . . ?
O004 C00B C00H C00J 0.1(6) . . . 2_775 ?
O005 C00B C00H C00F 2.7(7) . . . . ?
O005 C00B C00H C00J -178.6(5) . . . 2_775 ?
O006 C00I C00N N009 8.1(8) . . . . ?
O006 C00I C00N C00O 146.8(7) . . . . ?
O007 C00I C00N N009 -177.0(5) . . . . ?
O007 C00I C00N C00O -38.4(9) . . . . ?
C00A N008 C00G C00C -64.6(4) . . . . ?
C00A N008 C00G C00M 173.4(3) . . . . ?
C00A N008 C00K C00K 1.0(6) . . . 2_565 ?
C00D N009 C00E N009 0.9(3) . . . 2_565 ?
C00D N009 C00N C00I -137.5(6) . . . . ?
C00D N009 C00N C00O 81.5(9) . . . . ?
C00E N009 C00D C00D -2.4(8) . . . 2_565 ?
C00E N009 C00N C00I 41.7(8) . . . . ?
C00E N009 C00N C00O -99.2(7) . . . . ?
C00G N008 C00A N008 -178.0(4) . . . 2_565 ?
C00G N008 C00K C00K 178.3(5) . . . 2_565 ?
C00H C00F C00J C00H -0.2(7) . . . 2_775 ?
C00J C00F C00H C00B 177.4(4) . . . . ?
C00J C00F C00H C00J -1.4(7) . . . 2_775 ?
C00K N008 C00A N008 -0.4(2) . . . 2_565 ?
C00K N008 C00G C00C 118.4(5) . . . . ?
C00K N008 C00G C00M -3.6(6) . . . . ?
C00N N009 C00D C00D 177.0(6) . . . 2_565 ?
C00N N009 C00E N009 -178.4(6) . . . 2_565 ?

_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 3.637
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# 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_l-24-0106-cu_auto
_database_code_depnum_ccdc_archive 'CCDC 2415211'
loop_
_audit_author_name
_audit_author_address
ZHR
;FuJian Normal University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        L-24
_chemical_formula_moiety         'C26 H24 N5 O12 Zn2'
_chemical_formula_sum            'C26 H24 N5 O12 Zn2'
_chemical_formula_weight         729.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
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                   11.38010(10)
_cell_length_b                   8.56240(10)
_cell_length_c                   14.65340(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1427.84(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0590
_cell_measurement_theta_min      3.0200
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.239
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 105.00   0.50    0.08    --  108.84 -95.00-120.00  142
  2  ω     37.00 112.00   0.50    0.08    --  108.84-125.00 -30.00  150
  3  ω     34.00 105.00   0.50    0.08    --  108.84 -95.00 -30.00  142
  4  ω     34.00 105.00   0.50    0.08    --  108.84 -95.00  30.00  142
  5  ω     34.00 105.00   0.50    0.08    --  108.84 -95.00  60.00  142
  6  ω     34.00 105.00   0.50    0.08    --  108.84 -95.00 120.00  142
  7  ω     34.00 105.00   0.50    0.08    --  108.84 -95.00  90.00  142
  8  ω     35.00 105.00   0.50    0.08    --  108.84 -77.00 120.00  140
  9  ω    -34.00  43.00   0.50    0.05    --   42.60 -38.00   0.00  154
 10  ω    -37.00  26.00   0.50    0.05    --   42.60 -19.00 120.00  126
 11  ω     35.00  71.00   0.50    0.08    --  108.84 -61.00 -30.00   72
 12  ω     35.00 105.00   0.50    0.08    --  108.84 -77.00 -60.00  140
 13  ω     35.00  71.00   0.50    0.08    --  108.84 -61.00-120.00   72
 14  ω     85.00 176.00   0.50    0.08    --  108.84  30.00 -30.00  182
 15  ω     87.00 176.00   0.50    0.08    --  108.84  45.00 -90.00  178
 16  ω     87.00 176.00   0.50    0.08    --  108.84  45.00-120.00  178
 17  ω     86.00 176.00   0.50    0.08    --  108.84  61.00-150.00  180
 18  ω     87.00 176.00   0.50    0.08    --  108.84  45.00-150.00  178
 19  ω     87.00 176.00   0.50    0.08    --  108.84  45.00-150.00  178
 20  ω   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00 120.00  206
 21  ω   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00  90.00  206
 22  ω   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00  30.00  206
 23  ω   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00 -60.00  206
 24  ω   -117.00 -20.00   0.50    0.05    --  -42.60 -57.00-120.00  194
 25  ω   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00-180.00  206
 26  ω   -117.00 -14.00   0.50    0.05    --  -42.60 -77.00-150.00  206
 27  ω   -120.00 -19.00   0.50    0.05    --  -42.60 -38.00 -90.00  202
 28  ω   -112.00 -33.00   0.50    0.08    -- -105.00 125.00-150.00  158
 29  ω   -112.00 -33.00   0.50    0.08    -- -105.00 125.00 -30.00  158
 30  ω   -112.00 -33.00   0.50    0.08    -- -105.00 125.00 -30.00  158
 31  ω   -122.00 -39.00   0.50    0.05    --  -42.60 178.00 -90.00  166
 32  ω   -105.00 -31.00   0.50    0.08    -- -105.00  77.00 -90.00  148
 33  ω    -71.00 -31.00   0.50    0.08    -- -105.00  61.00  30.00   80
 34  ω    -71.00 -31.00   0.50    0.08    -- -105.00  61.00 120.00   80
 35  ω   -175.00 -76.00   0.50    0.08    -- -105.00 -77.00  60.00  198
 36  ω   -175.00 -76.00   0.50    0.08    -- -105.00 -76.00 -17.96  198
 37  ω   -175.00 -78.00   0.50    0.08    -- -105.00 -73.00  81.09  194
 38  ω   -175.00 -76.00   0.50    0.08    -- -105.00 -76.00 -46.97  198
 39  ω   -175.00 -82.00   0.50    0.08    -- -105.00 -62.00  19.54  186
 40  ω   -175.00 -78.00   0.50    0.08    -- -105.00 -72.00 -73.24  194
 41  ω   -175.00 -77.00   0.50    0.08    -- -105.00 -75.00-157.63  196
 42  ω   -175.00 -81.00   0.50    0.08    -- -105.00 -64.00-151.83  188
 43  ω   -175.00 -76.00   0.50    0.08    -- -105.00 -77.00 -90.00  198
 44  ω   -175.00 -83.00   0.50    0.08    -- -105.00 -51.00 -18.82  184
 45  ω   -175.00 -81.00   0.50    0.08    -- -105.00 -61.00  51.13  188
 46  ω   -175.00 -81.00   0.50    0.08    -- -105.00 -61.00  82.87  188
 47  ω   -175.00 -83.00   0.50    0.08    -- -105.00 -45.00  90.00  184
 48  ω   -175.00 -82.00   0.50    0.08    -- -105.00 -47.00 115.78  186
 49  ω   -175.00 -82.00   0.50    0.08    -- -105.00 -60.00 140.97  186
 50  ω   -175.00 -82.00   0.50    0.08    -- -105.00 -44.00 154.63  186
 51  ω   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 150.00  160
 52  ω   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 120.00  160
 53  ω   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 -60.00  160
 54  ω   -121.00 -41.00   0.50    0.05    --  -42.60-178.00 -60.00  160
 55  ω   -121.00 -41.00   0.50    0.05    --  -42.72-178.00 -30.00  160
 56  ω   -117.00 -20.00   0.50    0.05    --  -42.72 -57.00 -60.00  194
 57  ω   -120.00 -19.00   0.50    0.05    --  -42.72 -38.00  90.00  202
 58  ω   -117.00 -14.00   0.50    0.05    --  -42.72 -77.00   0.00  206
 59  ω     14.00 117.00   0.50    0.05    --   42.72  77.00 -30.00  206
 60  ω     21.00 117.00   0.50    0.05    --   42.72  57.00   0.00  192
 61  ω     21.00 117.00   0.50    0.05    --   42.72  57.00 -90.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057438000
_diffrn_orient_matrix_UB_12      -0.0830010000
_diffrn_orient_matrix_UB_13      -0.1418217000
_diffrn_orient_matrix_UB_21      -0.1049319000
_diffrn_orient_matrix_UB_22      0.0071924000
_diffrn_orient_matrix_UB_23      0.0050309000
_diffrn_orient_matrix_UB_31      0.0024710000
_diffrn_orient_matrix_UB_32      0.1067490000
_diffrn_orient_matrix_UB_33      -0.1105643000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2872
_reflns_number_total             2946
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2946
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+3.8179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.59(13)
 0.41(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C00H
 1.47 with sigma of 0.01
 N2-C00E
 2.38 with sigma of 0.01
4. Restrained planarity
 C00E, C00F, C00H, N2
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Fixed Sof: N2(0.5) H2A(0.5) H2B(0.5)
7.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00I(H00I)
7.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00J(H00J), C00M(H00M)
7.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
7.d Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00N(H00E,H00F,H00H)
;
_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
Zn01 Zn 0.38294(6) 0.40193(8) 0.25064(8) 0.0328(3) Uani 1 1 d . . . . .
N002 N 0.4394(6) 0.9038(9) 0.4727(4) 0.0391(17) Uani 1 1 d . . . . .
O003 O 0.5075(8) 0.6992(9) 0.3439(4) 0.0503(17) Uani 1 1 d . . . . .
O004 O 0.3386(5) 0.5721(8) 0.3473(4) 0.0493(16) Uani 1 1 d . . . . .
O005 O 0.2350(4) 0.2879(6) 0.2497(6) 0.0590(14) Uani 1 1 d . . . . .
O006 O 0.3201(5) 0.0567(7) 0.2490(7) 0.0643(15) Uani 1 1 d . . . . .
O007 O 0.5126(8) 0.6903(9) 0.1479(4) 0.0520(18) Uani 1 1 d . . . . .
C008 C 0.500000 1.000000 0.4206(10) 0.055(4) Uani 1 2 d S T P . .
H008 H 0.499998 0.999999 0.357128 0.066 Uiso 1 2 calc R U P . .
O009 O 0.3435(9) 0.5668(9) 0.1558(6) 0.086(3) Uani 1 1 d . . . . .
C00A C 0.4089(10) 0.6681(12) 0.1270(8) 0.051(3) Uani 1 1 d . . . . .
C00B C 0.2319(6) 0.1410(9) 0.2518(8) 0.0494(18) Uani 1 1 d . . . . .
C00C C 0.4066(8) 0.6794(11) 0.3712(5) 0.0367(19) Uani 1 1 d . . . . .
C00D C 0.4591(9) 0.9415(11) 0.5644(5) 0.050(2) Uani 1 1 d . . . . .
H00D H 0.423734 0.896171 0.615140 0.060 Uiso 1 1 calc R U . . .
C00E C 0.1113(6) 0.0679(8) 0.2476(7) 0.0421(15) Uani 1 1 d D . . . .
C00F C 0.1007(6) -0.0963(8) 0.2539(7) 0.0459(16) Uani 1 1 d . . . . .
C00G C 0.3456(10) 0.8046(12) 0.0655(6) 0.053(2) Uani 1 1 d . . . . .
H00G H 0.288648 0.861926 0.102870 0.063 Uiso 1 1 calc R U . . .
C00H C 0.0114(7) 0.1598(8) 0.2461(7) 0.0478(17) Uani 1 1 d D . . . .
C00I C 0.3588(11) 0.7779(16) 0.4410(11) 0.098(6) Uani 1 1 d . . . . .
H00I H 0.389220 0.707520 0.488214 0.118 Uiso 1 1 calc R U . . .
C00J C 0.500000 1.000000 0.0823(8) 0.065(5) Uani 1 2 d S T P . .
H00J H 0.500000 1.000002 0.145724 0.078 Uiso 1 2 calc R U P . .
C00K C 0.2534(16) 0.773(3) 0.4788(19) 0.191(15) Uani 1 1 d . . . . .
H00A H 0.248271 0.684683 0.518711 0.286 Uiso 1 1 calc R U . . .
H00B H 0.194798 0.764661 0.431896 0.286 Uiso 1 1 calc R U . . .
H00C H 0.240474 0.867226 0.513108 0.286 Uiso 1 1 calc R U . . .
N00L N 0.4339(9) 0.9103(10) 0.0317(6) 0.062(2) Uani 1 1 d . . . . .
C00M C 0.4587(19) 0.9423(18) -0.0518(8) 0.119(8) Uani 1 1 d . . . . .
H00M H 0.426079 0.895181 -0.103083 0.143 Uiso 1 1 calc R U . . .
C00N C 0.2838(14) 0.7243(13) -0.0109(10) 0.093(6) Uani 1 1 d . . . . .
H00E H 0.334437 0.646280 -0.036714 0.140 Uiso 1 1 calc R U . . .
H00F H 0.263521 0.799344 -0.057031 0.140 Uiso 1 1 calc R U . . .
H00H H 0.213580 0.675677 0.011667 0.140 Uiso 1 1 calc R U . . .
N2 N 0.032(3) 0.3270(14) 0.244(3) 0.31(3) Uani 0.5 1 d D U P . .
H2A H 0.103005 0.362295 0.243288 0.367 Uiso 0.5 1 calc R U P . .
H2B H -0.026125 0.390726 0.242703 0.367 Uiso 0.5 1 calc R U P . .


_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 Zn01 3.1495(13) 2_665 ?
Zn01 O003 2.043(7) 2_665 ?
Zn01 O004 2.094(6) . ?
Zn01 O005 1.946(4) . ?
Zn01 O007 2.074(7) 2_665 ?
Zn01 O009 2.031(7) . ?
N002 C008 1.318(11) . ?
N002 C00D 1.401(9) . ?
N002 C00I 1.490(11) . ?
O003 C00C 1.227(12) . ?
O004 C00C 1.251(11) . ?
O005 C00B 1.259(9) . ?
O006 C00B 1.237(10) . ?
O007 C00A 1.234(13) . ?
C008 H008 0.9300 . ?
O009 C00A 1.218(13) . ?
C00A C00G 1.643(14) . ?
C00B C00E 1.510(8) . ?
C00C C00I 1.434(13) . ?
C00D C00D 1.367(19) 2_675 ?
C00D H00D 0.9300 . ?
C00E C00F 1.414(10) . ?
C00E C00H 1.382(11) . ?
C00F C00H 1.391(9) 2 ?
C00G H00G 0.9800 . ?
C00G N00L 1.440(14) . ?
C00G C00N 1.490(14) . ?
C00H N2 1.452(13) . ?
C00I H00I 0.9800 . ?
C00I C00K 1.321(18) . ?
C00J H00J 0.9300 . ?
C00J N00L 1.306(11) 2_675 ?
C00J N00L 1.306(11) . ?
C00K H00A 0.9600 . ?
C00K H00B 0.9600 . ?
C00K H00C 0.9600 . ?
N00L C00M 1.285(15) . ?
C00M C00M 1.36(3) 2_675 ?
C00M H00M 0.9300 . ?
C00N H00E 0.9600 . ?
C00N H00F 0.9600 . ?
C00N H00H 0.9600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?

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
O003 Zn01 Zn01 73.1(2) 2_665 2_665 ?
O003 Zn01 O004 89.4(3) 2_665 . ?
O003 Zn01 O007 88.5(2) 2_665 2_665 ?
O004 Zn01 Zn01 80.38(17) . 2_665 ?
O005 Zn01 Zn01 177.85(19) . 2_665 ?
O005 Zn01 O003 108.6(3) . 2_665 ?
O005 Zn01 O004 98.3(3) . . ?
O005 Zn01 O007 107.5(3) . 2_665 ?
O005 Zn01 O009 98.8(3) . . ?
O007 Zn01 Zn01 73.6(2) 2_665 2_665 ?
O007 Zn01 O004 153.4(3) 2_665 . ?
O009 Zn01 Zn01 79.4(3) . 2_665 ?
O009 Zn01 O003 152.5(3) . 2_665 ?
O009 Zn01 O004 85.8(3) . . ?
O009 Zn01 O007 84.0(4) . 2_665 ?
C008 N002 C00D 109.1(8) . . ?
C008 N002 C00I 126.5(10) . . ?
C00D N002 C00I 124.4(9) . . ?
C00C O003 Zn01 136.9(7) . 2_665 ?
C00C O004 Zn01 123.4(6) . . ?
C00B O005 Zn01 121.7(5) . . ?
C00A O007 Zn01 132.1(7) . 2_665 ?
N002 C008 N002 109.2(12) . 2_675 ?
N002 C008 H008 125.4 . . ?
N002 C008 H008 125.4 2_675 . ?
C00A O009 Zn01 126.7(8) . . ?
O007 C00A C00G 116.5(9) . . ?
O009 C00A O007 127.4(11) . . ?
O009 C00A C00G 115.4(9) . . ?
O005 C00B C00E 116.0(7) . . ?
O006 C00B O005 124.0(7) . . ?
O006 C00B C00E 119.6(6) . . ?
O003 C00C O004 126.1(9) . . ?
O003 C00C C00I 120.4(9) . . ?
O004 C00C C00I 113.3(8) . . ?
N002 C00D H00D 126.9 . . ?
C00D C00D N002 106.2(5) 2_675 . ?
C00D C00D H00D 126.9 2_675 . ?
C00F C00E C00B 119.1(7) . . ?
C00H C00E C00B 120.8(6) . . ?
C00H C00E C00F 119.8(6) . . ?
C00H C00F C00E 117.5(7) 2 . ?
C00A C00G H00G 109.8 . . ?
N00L C00G C00A 109.2(8) . . ?
N00L C00G H00G 109.8 . . ?
N00L C00G C00N 111.1(10) . . ?
C00N C00G C00A 106.9(8) . . ?
C00N C00G H00G 109.8 . . ?
C00E C00H C00F 122.0(6) . 2 ?
C00E C00H N2 115.3(14) . . ?
C00F C00H N2 122.5(16) 2 . ?
N002 C00I H00I 90.4 . . ?
C00C C00I N002 114.5(8) . . ?
C00C C00I H00I 90.4 . . ?
C00K C00I N002 116.8(12) . . ?
C00K C00I C00C 128.8(12) . . ?
C00K C00I H00I 90.4 . . ?
N00L C00J H00J 124.6 2_675 . ?
N00L C00J H00J 124.6 . . ?
N00L C00J N00L 110.8(12) . 2_675 ?
C00I C00K H00A 109.5 . . ?
C00I C00K H00B 109.5 . . ?
C00I C00K H00C 109.5 . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C00J N00L C00G 125.2(8) . . ?
C00M N00L C00G 127.9(11) . . ?
C00M N00L C00J 106.8(11) . . ?
N00L C00M C00M 107.8(8) . 2_675 ?
N00L C00M H00M 126.1 . . ?
C00M C00M H00M 126.1 2_675 . ?
C00G C00N H00E 109.5 . . ?
C00G C00N H00F 109.5 . . ?
C00G C00N H00H 109.5 . . ?
H00E C00N H00F 109.5 . . ?
H00E C00N H00H 109.5 . . ?
H00F C00N H00H 109.5 . . ?
C00H N2 H2A 120.0 . . ?
C00H N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O003 C00C O004 3.7(17) 2_665 . . . ?
Zn01 O003 C00C C00I 179.5(10) 2_665 . . . ?
Zn01 O004 C00C O003 -1.5(14) . . . . ?
Zn01 O004 C00C C00I -177.5(10) . . . . ?
Zn01 O005 C00B O006 -4.6(19) . . . . ?
Zn01 O005 C00B C00E -178.0(6) . . . . ?
Zn01 O007 C00A O009 -11(2) 2_665 . . . ?
Zn01 O007 C00A C00G 159.3(7) 2_665 . . . ?
Zn01 O009 C00A O007 1.4(19) . . . . ?
Zn01 O009 C00A C00G -168.8(7) . . . . ?
O003 C00C C00I N002 2(2) . . . . ?
O003 C00C C00I C00K -180(3) . . . . ?
O004 C00C C00I N002 178.3(11) . . . . ?
O004 C00C C00I C00K -3(3) . . . . ?
O005 C00B C00E C00F -177.1(12) . . . . ?
O005 C00B C00E C00H -3.0(16) . . . . ?
O006 C00B C00E C00F 9.1(17) . . . . ?
O006 C00B C00E C00H -176.8(12) . . . . ?
O007 C00A C00G N00L 12.2(14) . . . . ?
O007 C00A C00G C00N 132.5(12) . . . . ?
C008 N002 C00D C00D -4.0(13) . . . 2_675 ?
C008 N002 C00I C00C 47.9(18) . . . . ?
C008 N002 C00I C00K -131(2) . . . . ?
O009 C00A C00G N00L -176.5(10) . . . . ?
O009 C00A C00G C00N -56.1(15) . . . . ?
C00A C00G N00L C00J -64.2(12) . . . . ?
C00A C00G N00L C00M 120.3(15) . . . . ?
C00B C00E C00F C00H -177.5(8) . . . 2 ?
C00B C00E C00H C00F -171.7(11) . . . 2 ?
C00B C00E C00H N2 3(3) . . . . ?
C00D N002 C008 N002 1.5(5) . . . 2_675 ?
C00D N002 C00I C00C -134.4(12) . . . . ?
C00D N002 C00I C00K 47(3) . . . . ?
C00F C00E C00H C00F 2.3(14) . . . 2 ?
C00F C00E C00H N2 177(2) . . . . ?
C00G N00L C00M C00M 175.0(16) . . . 2_675 ?
C00H C00E C00F C00H 8.4(15) . . . 2 ?
C00I N002 C008 N002 179.5(11) . . . 2_675 ?
C00I N002 C00D C00D 178.0(11) . . . 2_675 ?
C00J N00L C00M C00M -1(3) . . . 2_675 ?
N00L C00J N00L C00G -175.8(11) 2_675 . . . ?
N00L C00J N00L C00M 0.4(10) 2_675 . . . ?
C00N C00G N00L C00J 178.0(9) . . . . ?
C00N C00G N00L C00M 2.6(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.048 25.9 0.0 ?
2 0.000 0.000 0.449 20.2 1.5 ?
3 0.500 0.500 0.952 25.9 0.0 ?
4 0.500 0.500 0.551 20.2 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 7.045
_oxdiff_exptl_absorpt_empirical_full_min 0.707
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(13)
2 0.41(13)

####################################################################### 
# 
# 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_l-42-20250106-cu_auto
_database_code_depnum_ccdc_archive 'CCDC 2415208'
loop_
_audit_author_name
_audit_author_address
ZHR
;FuJian Normal University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        L-42
_chemical_formula_moiety         'C24 H22 N4 O14 Zn2'
_chemical_formula_sum            'C24 H22 N4 O14 Zn2'
_chemical_formula_weight         721.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.54460(10)
_cell_length_b                   11.37800(10)
_cell_length_c                   14.95310(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.0730(10)
_cell_angle_gamma                90
_cell_volume                     1452.80(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0890
_cell_measurement_theta_min      4.8590
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33632
_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         75.333
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00 112.00   0.50    0.37    --  108.84-125.00 -90.00  150
  2  ω     39.00 122.00   0.50    0.09    --   42.72-178.00   0.00  166
  3  ω     37.00 112.00   0.50    0.37    --  108.84-125.00  30.00  150
  4  ω     37.00 112.00   0.50    0.37    --  108.84-125.00 120.00  150
  5  ω     37.00 112.00   0.50    0.37    --  108.84-125.00 120.00  150
  6  ω     37.00 112.00   0.50    0.37    --  108.84-125.00 150.00  150
  7  ω     34.00 105.00   0.50    0.37    --  108.84 -95.00   0.00  142
  8  ω     34.00 105.00   0.50    0.37    --  108.84 -95.00  60.00  142
  9  ω     34.00 105.00   0.50    0.37    --  108.84 -95.00 -60.00  142
 10  ω     34.00 105.00   0.50    0.37    --  108.84 -95.00 -90.00  142
 11  ω     34.00 105.00   0.50    0.37    --  108.84 -95.00-180.00  142
 12  ω    -37.00  26.00   0.50    0.09    --   42.72 -19.00-120.00  126
 13  ω     35.00  71.00   0.50    0.37    --  108.84 -61.00  90.00   72
 14  ω     35.00  71.00   0.50    0.37    --  108.84 -61.00 120.00   72
 15  ω     41.00 122.00   0.50    0.09    --   42.72 178.00 -60.00  162
 16  ω     85.00 176.00   0.50    0.37    --  108.84  30.00 -60.00  182
 17  ω     87.00 176.00   0.50    0.37    --  108.84  45.00-120.00  178
 18  ω     86.00 176.00   0.50    0.37    --  108.84  61.00-180.00  180
 19  ω     86.00 176.00   0.50    0.37    --  108.84  61.00-180.00  180
 20  ω     86.00 176.00   0.50    0.37    --  108.84  61.00-150.00  180
 21  ω     80.00 176.00   0.50    0.37    --  108.84  77.00  90.00  192
 22  ω     87.00 176.00   0.50    0.37    --  108.84  45.00 150.00  178
 23  ω    -26.00  38.00   0.50    0.09    --  -42.72  19.00  30.00  128
 24  ω    -43.00  35.00   0.50    0.09    --  -42.72  38.00 120.00  156
 25  ω   -122.00 -39.00   0.50    0.09    --  -42.72 178.00  30.00  166
 26  ω   -120.00 -31.00   0.50    0.37    -- -105.00 137.00-155.65  178
 27  ω   -120.00 -31.00   0.50    0.37    -- -105.00 137.00-155.65  178
 28  ω   -112.00 -33.00   0.50    0.37    -- -105.00 125.00-120.00  158
 29  ω   -105.00 -31.00   0.50    0.37    -- -105.00  77.00-150.00  148
 30  ω   -123.00 -12.00   0.50    0.09    --  -42.72 -19.00 -30.00  222
 31  ω   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00  60.00  206
 32  ω   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00  90.00  206
 33  ω   -120.00 -19.00   0.50    0.09    --  -42.72 -38.00 150.00  202
 34  ω   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00 -30.00  206
 35  ω   -117.00 -20.00   0.50    0.09    --  -42.72 -57.00 -30.00  194
 36  ω   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00 -90.00  206
 37  ω   -117.00 -14.00   0.50    0.09    --  -42.72 -77.00-180.00  206
 38  ω   -175.00 -77.00   0.50    0.37    -- -105.00 -74.00 -17.96  196
 39  ω   -175.00 -78.00   0.50    0.37    -- -105.00 -72.00   9.50  194
 40  ω   -175.00 -78.00   0.50    0.37    -- -105.00 -71.00  57.22  194
 41  ω   -175.00 -81.00   0.50    0.37    -- -105.00 -74.00  77.20  188
 42  ω   -175.00 -77.00   0.50    0.37    -- -105.00 -74.00 164.00  196
 43  ω   -175.00 -81.00   0.50    0.37    -- -105.00 -61.00  87.91  188
 44  ω   -175.00 -78.00   0.50    0.37    -- -105.00 -71.00  57.22  194
 45  ω   -175.00 -81.00   0.50    0.37    -- -105.00 -61.00  22.02  188
 46  ω   -121.00 -41.00   0.50    0.09    --  -42.72-178.00   0.00  160
 47  ω   -121.00 -41.00   0.50    0.09    --  -42.72-178.00   0.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1667849000
_diffrn_orient_matrix_UB_12      -0.0515650000
_diffrn_orient_matrix_UB_13      -0.0010494000
_diffrn_orient_matrix_UB_21      0.0377785000
_diffrn_orient_matrix_UB_22      -0.0754379000
_diffrn_orient_matrix_UB_23      -0.0819872000
_diffrn_orient_matrix_UB_31      0.0576698000
_diffrn_orient_matrix_UB_32      -0.0999178000
_diffrn_orient_matrix_UB_33      0.0624383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5340
_reflns_number_total             5847
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(9)
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+2.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(9)
 0.50(9)
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, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O00J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq, Uanis(C00V) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00V) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C012(H012), C018(H018)
4.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00C), C016(H01D,H01E)
4.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00N), C00Q(H00Q), C00U(H00U), C00W(H00W),
 C013(H013), C015(H015)
4.d Idealised Me refined as rotating group:
 C00V(H00D,H00E,H00F), C011(H01A,H01B,H01C)
4.e Idealised tetrahedral OH refined as rotating group:
 O004(H004), O00B(H00B)
;
_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
Zn01 Zn 0.34672(11) 1.03736(7) 0.73640(7) 0.0247(3) Uani 1 1 d . . . . .
Zn02 Zn 1.15354(11) 0.26294(7) 0.76365(7) 0.0251(3) Uani 1 1 d . . . . .
O003 O 0.4688(7) 0.8951(7) 0.7251(4) 0.0319(15) Uani 1 1 d . . . . .
O004 O 1.0735(7) 0.6284(8) 0.7440(5) 0.0358(18) Uani 1 1 d . . . . .
H004 H 1.101036 0.560095 0.752381 0.054 Uiso 1 1 calc R U . . .
N005 N 0.8309(8) 0.1303(9) 0.5286(5) 0.0328(19) Uani 1 1 d . . . . .
O006 O 1.0518(8) 0.1749(9) 0.6568(5) 0.042(2) Uani 1 1 d . . . . .
O007 O 0.7089(8) 0.9701(6) 0.7245(6) 0.0390(17) Uani 1 1 d . . . . .
O008 O 1.0612(9) 0.1438(8) 0.8470(6) 0.048(2) Uani 1 1 d . . . . .
N009 N 0.8486(9) 0.0433(10) 0.9518(5) 0.0355(19) Uani 1 1 d . . . . .
O00A O 1.0315(7) 0.4102(6) 0.7737(4) 0.0310(15) Uani 1 1 d . . . . .
O00B O 0.4305(7) 0.6734(8) 0.7562(5) 0.0344(17) Uani 1 1 d . . . . .
H00B H 0.403242 0.741997 0.749113 0.052 Uiso 1 1 calc R U . . .
O00C O 0.7915(9) 0.3313(8) 0.7765(6) 0.046(2) Uani 1 1 d . . . . .
O1 O 0.3297(8) 0.2958(8) 0.8575(5) 0.0459(18) Uani 1 1 d . U . . .
C00E C 0.9132(10) 0.6360(11) 0.7480(6) 0.026(2) Uani 1 1 d . . . . .
O3 O 0.3144(9) 0.3259(9) 0.6766(6) 0.056(2) Uani 1 1 d . . . . .
O00G O 1.1860(9) -0.0281(7) 0.8230(5) 0.048(2) Uani 1 1 d . . . . .
O2 O 0.4515(8) 0.1222(9) 0.8426(5) 0.0436(19) Uani 1 1 d . . . . .
C00I C 0.6204(12) 0.8857(11) 0.7280(6) 0.031(2) Uani 1 1 d . . . . .
O00J O 1.1843(8) 0.0128(8) 0.6337(4) 0.0463(18) Uani 1 1 d . U . . .
O4 O 0.4398(9) 0.1607(8) 0.6529(5) 0.044(2) Uani 1 1 d . . . . .
C00L C 0.7395(11) 0.1792(12) 0.5881(6) 0.044(3) Uani 1 1 d . . . . .
H00L H 0.737627 0.159509 0.648441 0.053 Uiso 1 1 calc R U . . .
C00M C 0.8464(9) 0.7427(11) 0.7361(5) 0.025(3) Uani 1 1 d . . . . .
H00M H 0.911063 0.806869 0.726447 0.030 Uiso 1 1 calc R U . . .
C00N C 0.8138(12) 0.0449(13) 1.0401(6) 0.041(2) Uani 1 1 d . . . . .
H00N H 0.862094 -0.001001 1.084539 0.049 Uiso 1 1 calc R U . . .
C00O C 0.8135(11) 0.5385(10) 0.7627(6) 0.0278(18) Uani 1 1 d . . . . .
N00P N 0.6503(8) 0.2617(10) 0.5473(5) 0.0332(17) Uani 1 1 d . . . . .
C00Q C 0.6553(10) 0.5525(13) 0.7671(6) 0.030(3) Uani 1 1 d . . . . .
H00Q H 0.591566 0.488528 0.778960 0.036 Uiso 1 1 calc R U . . .
C00R C 0.9548(11) 0.0411(12) 0.5458(6) 0.050(3) Uani 1 1 d . . . . .
H00A H 1.011072 0.027989 0.491449 0.060 Uiso 1 1 calc R U . . .
H00C H 0.907197 -0.032644 0.562630 0.060 Uiso 1 1 calc R U . . .
C00S C 1.0704(12) 0.0817(11) 0.6210(7) 0.035(2) Uani 1 1 d . . . . .
C00T C 0.6824(9) 0.7617(11) 0.7377(5) 0.0251(18) Uani 1 1 d . . . . .
C00U C 0.7908(12) 0.1772(12) 0.4460(6) 0.040(2) Uani 1 1 d . . . . .
H00U H 0.833230 0.155734 0.392018 0.048 Uiso 1 1 calc R U . . .
C00V C 0.4822(9) 0.4357(7) 0.5396(5) 0.0390(16) Uani 1 1 d . U . . .
H00D H 0.567189 0.474888 0.511787 0.059 Uiso 1 1 calc R U . . .
H00E H 0.425533 0.491179 0.574388 0.059 Uiso 1 1 calc R U . . .
H00F H 0.413186 0.402256 0.494361 0.059 Uiso 1 1 calc R U . . .
C00W C 0.7023(10) 0.1206(12) 1.0524(6) 0.037(2) Uani 1 1 d . . . . .
H00W H 0.654111 0.136842 1.105813 0.045 Uiso 1 1 calc R U . . .
N00X N 0.6703(8) 0.1721(9) 0.9698(5) 0.0319(18) Uani 1 1 d . . . . .
C00Y C 1.0812(10) 0.0319(14) 0.8544(6) 0.035(2) Uani 1 1 d . . . . .
C00Z C 0.4297(10) 0.2224(10) 0.8785(6) 0.027(2) Uani 1 1 d . . . . .
C010 C 0.4192(11) 0.2658(12) 0.6439(6) 0.030(2) Uani 1 1 d . . . . .
C011 C 0.4921(9) 0.3230(7) 1.0273(5) 0.0386(19) Uani 1 1 d . . . . .
H01A H 0.439368 0.263780 1.060581 0.058 Uiso 1 1 calc R U . . .
H01B H 0.419222 0.383791 1.009966 0.058 Uiso 1 1 calc R U . . .
H01C H 0.575609 0.356131 1.063923 0.058 Uiso 1 1 calc R U . . .
C012 C 0.5456(10) 0.3402(10) 0.5993(6) 0.040(2) Uani 1 1 d . . . . .
H012 H 0.609913 0.377236 0.647064 0.048 Uiso 1 1 calc R U . . .
C013 C 0.6800(10) 0.2593(13) 0.4567(6) 0.038(2) Uani 1 1 d . . . . .
H013 H 0.632601 0.305466 0.412177 0.046 Uiso 1 1 calc R U . . .
C014 C 0.8793(11) 0.4143(8) 0.7720(6) 0.023(2) Uani 1 1 d . . . . .
C015 C 0.7563(11) 0.1192(10) 0.9096(6) 0.036(2) Uani 1 1 d . . . . .
H015 H 0.751981 0.133393 0.848315 0.043 Uiso 1 1 calc R U . . .
C016 C 0.9642(13) -0.0345(11) 0.9107(9) 0.067(4) Uani 1 1 d . . . . .
H01D H 0.909077 -0.091566 0.873052 0.081 Uiso 1 1 calc R U . . .
H01E H 1.021165 -0.077156 0.957626 0.081 Uiso 1 1 calc R U . . .
C017 C 0.5888(10) 0.6661(10) 0.7534(6) 0.027(2) Uani 1 1 d . . . . .
C018 C 0.5598(11) 0.2677(12) 0.9432(7) 0.043(2) Uani 1 1 d . . . . .
H018 H 0.618556 0.328442 0.912344 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn02 3.0866(8) 1_465 ?
Zn01 O003 1.937(7) . ?
Zn01 O00G 2.061(7) 1_465 ?
Zn01 O2 2.038(7) 1_565 ?
Zn01 O00J 2.051(7) 1_465 ?
Zn01 O4 2.057(8) 1_565 ?
Zn02 O006 2.053(7) . ?
Zn02 O008 2.021(8) . ?
Zn02 O00A 1.982(7) . ?
Zn02 O1 2.055(7) 1_655 ?
Zn02 O3 2.056(8) 1_655 ?
O003 C00I 1.298(12) . ?
O004 H004 0.8200 . ?
O004 C00E 1.376(10) . ?
N005 C00L 1.327(12) . ?
N005 C00R 1.482(13) . ?
N005 C00U 1.378(12) . ?
O006 C00S 1.201(14) . ?
O007 C00I 1.224(13) . ?
O008 C00Y 1.288(18) . ?
N009 C00N 1.365(11) . ?
N009 C015 1.315(14) . ?
N009 C016 1.477(13) . ?
O00A C014 1.301(11) . ?
O00B H00B 0.8200 . ?
O00B C017 1.357(10) . ?
O00C C014 1.210(12) . ?
O1 C00Z 1.227(12) . ?
C00E C00M 1.351(15) . ?
C00E C00O 1.421(15) . ?
O3 C010 1.240(12) . ?
O00G C00Y 1.233(14) . ?
O2 C00Z 1.276(14) . ?
C00I C00T 1.512(15) . ?
O00J C00S 1.258(13) . ?
O4 C010 1.215(17) . ?
C00L H00L 0.9300 . ?
C00L N00P 1.342(14) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.419(11) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.302(17) . ?
C00O C00Q 1.365(12) . ?
C00O C014 1.525(14) . ?
N00P C012 1.502(13) . ?
N00P C013 1.387(11) . ?
C00Q H00Q 0.9300 . ?
C00Q C017 1.424(16) . ?
C00R H00A 0.9700 . ?
C00R H00C 0.9700 . ?
C00R C00S 1.541(12) . ?
C00T C017 1.376(16) . ?
C00U H00U 0.9300 . ?
C00U C013 1.343(16) . ?
C00V H00D 0.9600 . ?
C00V H00E 0.9600 . ?
C00V H00F 0.9600 . ?
C00V C012 1.495(13) . ?
C00W H00W 0.9300 . ?
C00W N00X 1.386(12) . ?
N00X C015 1.326(12) . ?
N00X C018 1.485(15) . ?
C00Y C016 1.530(13) . ?
C00Z C018 1.537(13) . ?
C010 C012 1.543(15) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C011 C018 1.537(12) . ?
C012 H012 0.9800 . ?
C013 H013 0.9300 . ?
C015 H015 0.9300 . ?
C016 H01D 0.9700 . ?
C016 H01E 0.9700 . ?
C018 H018 0.9800 . ?

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
O003 Zn01 Zn02 177.4(2) . 1_465 ?
O003 Zn01 O00G 97.2(3) . 1_465 ?
O003 Zn01 O2 103.9(3) . 1_565 ?
O003 Zn01 O00J 100.0(3) . 1_465 ?
O003 Zn01 O4 107.2(3) . 1_565 ?
O00G Zn01 Zn02 81.1(2) 1_465 1_465 ?
O2 Zn01 Zn02 74.1(2) 1_565 1_465 ?
O2 Zn01 O00G 88.0(3) 1_565 1_465 ?
O2 Zn01 O00J 156.1(3) 1_565 1_465 ?
O2 Zn01 O4 88.9(4) 1_565 1_565 ?
O00J Zn01 Zn02 82.0(2) 1_465 1_465 ?
O00J Zn01 O00G 88.4(3) 1_465 1_465 ?
O00J Zn01 O4 84.5(3) 1_465 1_565 ?
O4 Zn01 Zn02 74.5(2) 1_565 1_465 ?
O4 Zn01 O00G 155.4(3) 1_565 1_465 ?
O006 Zn02 Zn01 72.8(2) . 1_645 ?
O006 Zn02 O1 154.1(3) . 1_655 ?
O006 Zn02 O3 87.2(3) . 1_655 ?
O008 Zn02 Zn01 75.3(2) . 1_645 ?
O008 Zn02 O006 89.4(4) . . ?
O008 Zn02 O1 89.6(3) . 1_655 ?
O008 Zn02 O3 155.4(3) . 1_655 ?
O00A Zn02 Zn01 176.6(2) . 1_645 ?
O00A Zn02 O006 105.2(3) . . ?
O00A Zn02 O008 107.6(3) . . ?
O00A Zn02 O1 99.7(3) . 1_655 ?
O00A Zn02 O3 96.8(3) . 1_655 ?
O1 Zn02 Zn01 81.9(2) 1_655 1_645 ?
O1 Zn02 O3 83.0(3) 1_655 1_655 ?
O3 Zn02 Zn01 80.4(2) 1_655 1_645 ?
C00I O003 Zn01 127.2(7) . . ?
C00E O004 H004 109.5 . . ?
C00L N005 C00R 127.3(8) . . ?
C00L N005 C00U 107.7(8) . . ?
C00U N005 C00R 125.0(8) . . ?
C00S O006 Zn02 136.0(7) . . ?
C00Y O008 Zn02 131.4(7) . . ?
C00N N009 C016 125.6(10) . . ?
C015 N009 C00N 107.9(9) . . ?
C015 N009 C016 126.4(8) . . ?
C014 O00A Zn02 123.8(6) . . ?
C017 O00B H00B 109.5 . . ?
C00Z O1 Zn02 122.4(7) . 1_455 ?
O004 C00E C00O 124.2(10) . . ?
C00M C00E O004 117.9(9) . . ?
C00M C00E C00O 118.0(8) . . ?
C010 O3 Zn02 124.5(9) . 1_455 ?
C00Y O00G Zn01 123.3(8) . 1_645 ?
C00Z O2 Zn01 133.1(7) . 1_545 ?
O003 C00I C00T 115.2(10) . . ?
O007 C00I O003 123.5(10) . . ?
O007 C00I C00T 121.4(8) . . ?
C00S O00J Zn01 121.8(7) . 1_645 ?
C010 O4 Zn01 132.9(7) . 1_545 ?
N005 C00L H00L 125.5 . . ?
N005 C00L N00P 109.1(8) . . ?
N00P C00L H00L 125.5 . . ?
C00E C00M H00M 118.4 . . ?
C00E C00M C00T 123.2(10) . . ?
C00T C00M H00M 118.4 . . ?
N009 C00N H00N 125.3 . . ?
C00W C00N N009 109.4(10) . . ?
C00W C00N H00N 125.3 . . ?
C00E C00O C014 121.1(8) . . ?
C00Q C00O C00E 121.1(11) . . ?
C00Q C00O C014 117.8(10) . . ?
C00L N00P C012 121.3(7) . . ?
C00L N00P C013 108.0(9) . . ?
C013 N00P C012 130.7(9) . . ?
C00O C00Q H00Q 120.3 . . ?
C00O C00Q C017 119.3(11) . . ?
C017 C00Q H00Q 120.3 . . ?
N005 C00R H00A 109.5 . . ?
N005 C00R H00C 109.5 . . ?
N005 C00R C00S 110.9(9) . . ?
H00A C00R H00C 108.1 . . ?
C00S C00R H00A 109.5 . . ?
C00S C00R H00C 109.5 . . ?
O006 C00S O00J 126.6(10) . . ?
O006 C00S C00R 119.9(10) . . ?
O00J C00S C00R 113.3(10) . . ?
C00M C00T C00I 118.9(10) . . ?
C017 C00T C00I 123.4(8) . . ?
C017 C00T C00M 117.6(10) . . ?
N005 C00U H00U 125.8 . . ?
C013 C00U N005 108.4(8) . . ?
C013 C00U H00U 125.8 . . ?
H00D C00V H00E 109.5 . . ?
H00D C00V H00F 109.5 . . ?
H00E C00V H00F 109.5 . . ?
C012 C00V H00D 109.5 . . ?
C012 C00V H00E 109.5 . . ?
C012 C00V H00F 109.5 . . ?
C00N C00W H00W 127.0 . . ?
C00N C00W N00X 106.0(9) . . ?
N00X C00W H00W 127.0 . . ?
C00W N00X C018 130.6(8) . . ?
C015 N00X C00W 108.5(9) . . ?
C015 N00X C018 120.9(8) . . ?
O008 C00Y C016 116.6(9) . . ?
O00G C00Y O008 127.7(10) . . ?
O00G C00Y C016 115.7(12) . . ?
O1 C00Z O2 127.7(8) . . ?
O1 C00Z C018 114.4(10) . . ?
O2 C00Z C018 116.8(9) . . ?
O3 C010 C012 113.2(11) . . ?
O4 C010 O3 127.0(11) . . ?
O4 C010 C012 119.1(9) . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C018 C011 H01A 109.5 . . ?
C018 C011 H01B 109.5 . . ?
C018 C011 H01C 109.5 . . ?
N00P C012 C010 109.7(9) . . ?
N00P C012 H012 107.7 . . ?
C00V C012 N00P 109.4(8) . . ?
C00V C012 C010 114.4(7) . . ?
C00V C012 H012 107.7 . . ?
C010 C012 H012 107.7 . . ?
N00P C013 H013 126.7 . . ?
C00U C013 N00P 106.5(8) . . ?
C00U C013 H013 126.7 . . ?
O00A C014 C00O 113.6(8) . . ?
O00C C014 O00A 126.4(8) . . ?
O00C C014 C00O 120.1(7) . . ?
N009 C015 N00X 108.0(8) . . ?
N009 C015 H015 126.0 . . ?
N00X C015 H015 126.0 . . ?
N009 C016 C00Y 113.1(10) . . ?
N009 C016 H01D 109.0 . . ?
N009 C016 H01E 109.0 . . ?
C00Y C016 H01D 109.0 . . ?
C00Y C016 H01E 109.0 . . ?
H01D C016 H01E 107.8 . . ?
O00B C017 C00Q 116.4(9) . . ?
O00B C017 C00T 122.9(9) . . ?
C00T C017 C00Q 120.7(8) . . ?
N00X C018 C00Z 111.2(10) . . ?
N00X C018 C011 109.6(7) . . ?
N00X C018 H018 108.1 . . ?
C00Z C018 C011 111.6(7) . . ?
C00Z C018 H018 108.1 . . ?
C011 C018 H018 108.1 . . ?

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 O003 C00I O007 -11.9(14) . . . . ?
Zn01 O003 C00I C00T 167.1(6) . . . . ?
Zn01 O00G C00Y O008 -7.1(18) 1_645 . . . ?
Zn01 O00G C00Y C016 174.7(8) 1_645 . . . ?
Zn01 O2 C00Z O1 2.5(17) 1_545 . . . ?
Zn01 O2 C00Z C018 -165.0(7) 1_545 . . . ?
Zn01 O00J C00S O006 10.3(16) 1_645 . . . ?
Zn01 O00J C00S C00R -174.8(8) 1_645 . . . ?
Zn01 O4 C010 O3 -11(2) 1_545 . . . ?
Zn01 O4 C010 C012 159.0(6) 1_545 . . . ?
Zn02 O006 C00S O00J -11.9(19) . . . . ?
Zn02 O006 C00S C00R 173.5(8) . . . . ?
Zn02 O008 C00Y O00G 15(2) . . . . ?
Zn02 O008 C00Y C016 -166.5(8) . . . . ?
Zn02 O00A C014 O00C 10.6(13) . . . . ?
Zn02 O00A C014 C00O -168.8(6) . . . . ?
Zn02 O1 C00Z O2 6.9(15) 1_455 . . . ?
Zn02 O1 C00Z C018 174.6(6) 1_455 . . . ?
Zn02 O3 C010 O4 4.5(17) 1_455 . . . ?
Zn02 O3 C010 C012 -166.4(6) 1_455 . . . ?
O003 C00I C00T C00M 176.3(7) . . . . ?
O003 C00I C00T C017 -7.6(13) . . . . ?
O004 C00E C00M C00T 179.3(8) . . . . ?
O004 C00E C00O C00Q 179.1(9) . . . . ?
O004 C00E C00O C014 -2.3(14) . . . . ?
N005 C00L N00P C012 -174.1(9) . . . . ?
N005 C00L N00P C013 3.9(14) . . . . ?
N005 C00R C00S O006 0.1(15) . . . . ?
N005 C00R C00S O00J -175.2(9) . . . . ?
N005 C00U C013 N00P -0.8(13) . . . . ?
O007 C00I C00T C00M -4.7(14) . . . . ?
O007 C00I C00T C017 171.4(10) . . . . ?
O008 C00Y C016 N009 -2.6(17) . . . . ?
N009 C00N C00W N00X -2.5(13) . . . . ?
O1 C00Z C018 N00X 176.4(8) . . . . ?
O1 C00Z C018 C011 53.7(13) . . . . ?
C00E C00M C00T C00I 177.2(8) . . . . ?
C00E C00M C00T C017 0.9(11) . . . . ?
C00E C00O C00Q C017 2.3(12) . . . . ?
C00E C00O C014 O00A 6.1(12) . . . . ?
C00E C00O C014 O00C -173.3(10) . . . . ?
O3 C010 C012 N00P -169.6(8) . . . . ?
O3 C010 C012 C00V -46.3(12) . . . . ?
O00G C00Y C016 N009 175.8(10) . . . . ?
O2 C00Z C018 N00X -14.4(12) . . . . ?
O2 C00Z C018 C011 -137.1(10) . . . . ?
C00I C00T C017 O00B 4.1(14) . . . . ?
C00I C00T C017 C00Q -176.3(9) . . . . ?
O4 C010 C012 N00P 18.7(12) . . . . ?
O4 C010 C012 C00V 142.1(10) . . . . ?
C00L N005 C00R C00S -52.4(16) . . . . ?
C00L N005 C00U C013 3.1(13) . . . . ?
C00L N00P C012 C00V 170.4(10) . . . . ?
C00L N00P C012 C010 -63.4(12) . . . . ?
C00L N00P C013 C00U -1.9(14) . . . . ?
C00M C00E C00O C00Q -1.7(13) . . . . ?
C00M C00E C00O C014 177.0(8) . . . . ?
C00M C00T C017 O00B -179.8(8) . . . . ?
C00M C00T C017 C00Q -0.2(13) . . . . ?
C00N N009 C015 N00X 3.0(13) . . . . ?
C00N N009 C016 C00Y -128.7(12) . . . . ?
C00N C00W N00X C015 4.4(12) . . . . ?
C00N C00W N00X C018 -177.1(11) . . . . ?
C00O C00E C00M C00T 0.0(13) . . . . ?
C00O C00Q C017 O00B 178.2(8) . . . . ?
C00O C00Q C017 C00T -1.4(13) . . . . ?
C00Q C00O C014 O00A -175.2(7) . . . . ?
C00Q C00O C014 O00C 5.3(13) . . . . ?
C00R N005 C00L N00P 175.7(11) . . . . ?
C00R N005 C00U C013 -176.8(11) . . . . ?
C00U N005 C00L N00P -4.3(13) . . . . ?
C00U N005 C00R C00S 127.5(11) . . . . ?
C00W N00X C015 N009 -4.6(12) . . . . ?
C00W N00X C018 C00Z -115.1(12) . . . . ?
C00W N00X C018 C011 8.8(16) . . . . ?
C012 N00P C013 C00U 175.9(10) . . . . ?
C013 N00P C012 C00V -7.1(15) . . . . ?
C013 N00P C012 C010 119.1(12) . . . . ?
C014 C00O C00Q C017 -176.3(8) . . . . ?
C015 N009 C00N C00W -0.2(14) . . . . ?
C015 N009 C016 C00Y 54.6(17) . . . . ?
C015 N00X C018 C00Z 63.3(12) . . . . ?
C015 N00X C018 C011 -172.8(9) . . . . ?
C016 N009 C00N C00W -177.4(12) . . . . ?
C016 N009 C015 N00X -179.9(11) . . . . ?
C018 N00X C015 N009 176.7(10) . . . . ?

_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 2.448
_oxdiff_exptl_absorpt_empirical_full_min 0.704
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(9)
2 0.50(9)

