# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 2176982'
loop_
_audit_author_name
_audit_author_address
'Zheng Xiang-Jun'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 N2 O9 Zn, 2(H2 O)'
_chemical_formula_sum            'C27 H24 N2 O11 Zn'
_chemical_formula_weight         617.85
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.70600(10)
_cell_length_b                   13.8370(2)
_cell_length_c                   18.4275(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2474.85(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15080
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8580
_cell_measurement_theta_min      5.1110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18955
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.235
_diffrn_reflns_theta_min         3.995
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_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    0.27    --  104.75 -61.00  60.00   52
  2  ω     32.00  57.00   0.50    0.27    --  104.75 -61.00  90.00   50
  3  ω     32.00  75.00   0.50    0.27    --  104.75 -62.00 -69.00   86
  4  ω     90.00 171.00   0.50    0.27    --  104.75  64.00 -80.00  162
  5  ω    -24.00  28.00   0.50    0.07    --  -46.95  19.00 -60.00  104
  6  ω    -73.00  -1.00   0.50    0.07    --  -46.95 102.00 157.00  144
  7  ω    -67.00 -30.00   0.50    0.27    -- -102.00  62.00  67.00   74
  8  ω   -167.00 -87.00   0.50    0.27    -- -102.00-102.00  54.00  160
  9  ω   -125.00 -93.00   0.50    0.27    -- -102.00 -94.00  90.00   64
 10  ω   -175.00-129.00   0.50    0.27    -- -102.00 -94.00  90.00   92
 11  ω   -119.00 -94.00   0.50    0.07    --  -46.95-125.00-120.00   50
 12  ω   -119.00 -78.00   0.50    0.07    --  -46.95-125.00-150.00   82
 13  ω    115.00 171.00   0.50    0.27    --  104.75  62.00  67.00  112
 14  ω   -119.00 -87.00   0.50    0.07    --  -46.95-125.00 -90.00   64
 15  ω    -18.00  18.00   0.50    0.07    --  -46.95  19.00  60.00   72
 16  ω    -26.00  25.00   0.50    0.07    --   46.95 -19.00  30.00  102
 17  ω   -167.00-113.00   0.50    0.27    -- -102.00 -30.00 -30.00  108
 18  ω    -69.00 -44.00   0.50    0.27    -- -102.00  61.00  30.00   50
 19  ω   -114.00 -89.00   0.50    0.27    -- -102.00 -45.00   0.00   50
 20  ω    -63.00 -37.00   0.50    0.27    -- -102.00  61.00 -90.00   52
 21  ω    -57.00 -31.00   0.50    0.27    -- -102.00  61.00-180.00   52
 22  ω    -69.00 -43.00   0.50    0.27    -- -102.00  61.00-120.00   52
 23  ω   -158.00-120.00   0.50    0.27    -- -102.00 -45.00   0.00   76
 24  ω     36.00  61.00   0.50    0.27    --  104.75 -61.00-150.00   50
 25  ω     34.00  73.00   0.50    0.27    --  104.75 -61.00  30.00   78
 26  ω    104.00 161.00   0.50    0.27    --  104.75  45.00-180.00  114
 27  ω     37.00  63.00   0.50    0.27    --  104.75 -61.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                4762
_reflns_number_total             4949
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B
 0.82 with sigma of 0.001
 H9B-O4_$1
 1.9 with sigma of 0.01
3.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Free rotating group:
 O11(H11A,H11B)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C26(H26), C10(H10), C15(H15), C13(H13), C12(H12), C17(H17),
 C16(H16), C24(H24), C9(H9), C18(H18), C7(H7), C3(H3), C4(H4), C5(H5A)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.92404(4) 0.87345(3) 0.43836(2) 0.01476(11) Uani 1 1 d . . . . .
O7 O 0.1198(2) 0.86144(17) 0.40453(11) 0.0188(4) Uani 1 1 d . . . . .
O9 O 0.9153(2) 0.71308(14) 0.45094(11) 0.0192(4) Uani 1 1 d D . . . .
H9A H 0.9301 0.6838 0.4084 0.029 Uiso 1 1 d DR . . . .
H9B H 0.9825 0.6922 0.4729 0.029 Uiso 1 1 d DR . . . .
O1 O 1.0562(3) 0.52422(15) 1.08893(12) 0.0233(5) Uani 1 1 d . . . . .
O3 O 0.7652(2) 0.86069(17) 0.37375(12) 0.0192(5) Uani 1 1 d . . . . .
O2 O 1.1923(2) 0.57885(16) 1.00048(12) 0.0198(5) Uani 1 1 d . . . . .
O5 O 0.6240(2) 0.85292(18) 0.12610(12) 0.0227(5) Uani 1 1 d . . . . .
H5 H 0.6405 0.8717 0.0836 0.034 Uiso 1 1 calc GR . . . .
O8 O 0.0490(2) 0.82367(17) 0.29321(12) 0.0220(5) Uani 1 1 d . . . . .
O11 O 0.0857(3) 0.50263(17) 0.23929(12) 0.0270(5) Uani 1 1 d . . . . .
H11A H 0.0607 0.4423 0.2390 0.041 Uiso 1 1 d G . . . .
H11B H 0.0907 0.5185 0.1937 0.041 Uiso 1 1 d G . . . .
O6 O 0.4040(2) 0.87668(19) 0.09338(12) 0.0261(5) Uani 1 1 d . . . . .
O10 O 0.9383(3) 0.64231(17) 0.31140(12) 0.0254(5) Uani 1 1 d . . . . .
H10A H 0.9788 0.6972 0.2949 0.038 Uiso 1 1 d R . . . .
H10B H 1.0022 0.6031 0.2838 0.038 Uiso 1 1 d R . . . .
O4 O 0.6155(2) 0.86882(18) 0.46523(11) 0.0196(4) Uani 1 1 d D . . . .
N1 N 1.0987(3) 0.93002(17) 0.92201(13) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.9514(2) 0.88314(17) 0.54885(12) 0.0151(5) Uani 1 1 d . . . . .
C20 C 0.5309(3) 0.8528(2) 0.34418(16) 0.0139(6) Uani 1 1 d . . . . .
C21 C 0.5619(3) 0.8553(2) 0.27002(15) 0.0150(6) Uani 1 1 d . . . . .
H21 H 0.6551 0.8603 0.2548 0.018 Uiso 1 1 calc R . . . .
C23 C 0.4900(3) 0.8607(2) 0.13935(16) 0.0167(6) Uani 1 1 d . . . . .
C19 C 0.6448(3) 0.8613(2) 0.39964(16) 0.0149(6) Uani 1 1 d . . . . .
C27 C 0.1406(3) 0.8405(2) 0.33842(17) 0.0162(6) Uani 1 1 d . . . . .
C11 C 1.0376(3) 0.9057(2) 0.77631(16) 0.0163(6) Uani 1 1 d . . . . .
C25 C 0.2887(3) 0.8407(2) 0.31417(17) 0.0146(6) Uani 1 1 d . . . . .
C26 C 0.3939(3) 0.8454(2) 0.36541(16) 0.0148(6) Uani 1 1 d . . . . .
H26 H 0.3717 0.8435 0.4156 0.018 Uiso 1 1 calc R . . . .
C10 C 1.1714(3) 0.9230(2) 0.79945(17) 0.0187(6) Uani 1 1 d . . . . .
H10 H 1.2440 0.9260 0.7649 0.022 Uiso 1 1 calc R . . . .
C22 C 0.4577(3) 0.8507(2) 0.21833(16) 0.0157(6) Uani 1 1 d . . . . .
C14 C 1.0059(3) 0.8965(2) 0.69735(16) 0.0155(6) Uani 1 1 d . . . . .
C15 C 1.1102(3) 0.8749(2) 0.64787(16) 0.0164(6) Uani 1 1 d . . . . .
H15 H 1.2017 0.8642 0.6643 0.020 Uiso 1 1 calc R . . . .
C13 C 0.9675(3) 0.9118(2) 0.90177(17) 0.0189(6) Uani 1 1 d . . . . .
H13 H 0.8971 0.9076 0.9375 0.023 Uiso 1 1 calc R . . . .
C1 C 1.1107(3) 0.5917(2) 1.05213(16) 0.0180(6) Uani 1 1 d . . . . .
C12 C 0.9355(3) 0.8993(2) 0.82963(16) 0.0181(6) Uani 1 1 d . . . . .
H12 H 0.8430 0.8861 0.8159 0.022 Uiso 1 1 calc R . . . .
C17 C 0.8499(3) 0.9026(2) 0.59611(16) 0.0166(6) Uani 1 1 d . . . . .
H17 H 0.7589 0.9115 0.5782 0.020 Uiso 1 1 calc R . . . .
C16 C 1.0791(3) 0.8692(2) 0.57448(14) 0.0157(5) Uani 1 1 d . . . . .
H16 H 1.1510 0.8548 0.5412 0.019 Uiso 1 1 calc R . . . .
C24 C 0.3208(3) 0.8428(2) 0.24026(16) 0.0155(6) Uani 1 1 d . . . . .
H24 H 0.2495 0.8387 0.2051 0.019 Uiso 1 1 calc R . . . .
C8 C 1.1310(4) 0.9472(2) 1.00050(17) 0.0215(7) Uani 1 1 d . . . . .
H8A H 1.0880 1.0084 1.0166 0.026 Uiso 1 1 calc R . . . .
H8B H 1.2319 0.9530 1.0070 0.026 Uiso 1 1 calc R . . . .
C9 C 1.2001(3) 0.9359(2) 0.87234(18) 0.0191(6) Uani 1 1 d . . . . .
H9 H 1.2918 0.9489 0.8874 0.023 Uiso 1 1 calc R . . . .
C2 C 1.0711(3) 0.6939(2) 1.07160(15) 0.0172(6) Uani 1 1 d . . . . .
C18 C 0.8731(3) 0.9104(2) 0.67045(17) 0.0173(6) Uani 1 1 d . . . . .
H18 H 0.7992 0.9249 0.7025 0.021 Uiso 1 1 calc R . . . .
C7 C 1.1227(3) 0.7708(2) 1.03220(17) 0.0180(6) Uani 1 1 d . . . . .
H7 H 1.1897 0.7596 0.9956 0.022 Uiso 1 1 calc R . . . .
C3 C 0.9783(3) 0.7119(2) 1.12828(17) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.9455 0.6599 1.1571 0.024 Uiso 1 1 calc R . . . .
C4 C 0.9345(4) 0.8047(2) 1.14231(16) 0.0207(6) Uani 1 1 d . . . . .
H4 H 0.8718 0.8164 1.1809 0.025 Uiso 1 1 calc R . . . .
C5 C 0.9812(3) 0.8812(3) 1.10055(16) 0.0211(6) Uani 1 1 d . . . . .
H5A H 0.9478 0.9446 1.1092 0.025 Uiso 1 1 calc R . . . .
C6 C 1.0773(3) 0.8647(2) 1.04579(14) 0.0183(6) Uani 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
Zn1 O7 2.007(2) 1_655 ?
Zn1 O9 2.233(2) . ?
Zn1 O1 2.155(2) 3_756 ?
Zn1 O3 1.956(2) . ?
Zn1 N2 2.058(2) . ?
O7 Zn1 2.007(2) 1_455 ?
O7 C27 1.268(4) . ?
O9 H9A 0.8947 . ?
O9 H9B 0.8203 . ?
O1 Zn1 2.155(2) 3_746 ?
O1 C1 1.270(4) . ?
O3 C19 1.262(4) . ?
O2 C1 1.251(4) . ?
O5 H5 0.8400 . ?
O5 C23 1.328(4) . ?
O8 C27 1.241(4) . ?
O11 H11A 0.8695 . ?
O11 H11B 0.8703 . ?
O6 C23 1.210(4) . ?
O10 H10A 0.9084 . ?
O10 H10B 0.9685 . ?
O4 C19 1.246(4) . ?
N1 C13 1.350(4) . ?
N1 C8 1.499(4) . ?
N1 C9 1.347(4) . ?
N2 C17 1.343(4) . ?
N2 C16 1.340(4) . ?
C20 C21 1.400(4) . ?
C20 C19 1.510(4) . ?
C20 C26 1.391(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(4) . ?
C23 C22 1.495(4) . ?
C27 C25 1.505(4) . ?
C11 C10 1.388(5) . ?
C11 C14 1.493(4) . ?
C11 C12 1.398(4) . ?
C25 C26 1.392(4) . ?
C25 C24 1.398(4) . ?
C26 H26 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.383(5) . ?
C22 C24 1.393(4) . ?
C14 C15 1.395(4) . ?
C14 C18 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(4) . ?
C1 C2 1.509(4) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C6 1.506(4) . ?
C9 H9 0.9500 . ?
C2 C7 1.382(5) . ?
C2 C3 1.401(4) . ?
C18 H18 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.395(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5A 0.9500 . ?
C5 C6 1.393(4) . ?

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
O7 Zn1 O9 89.20(9) 1_655 . ?
O7 Zn1 O1 85.61(10) 1_655 3_756 ?
O7 Zn1 N2 100.99(9) 1_655 . ?
O1 Zn1 O9 171.88(8) 3_756 . ?
O3 Zn1 O7 123.35(9) . 1_655 ?
O3 Zn1 O9 86.76(9) . . ?
O3 Zn1 O1 90.88(10) . 3_756 ?
O3 Zn1 N2 135.23(9) . . ?
N2 Zn1 O9 88.11(9) . . ?
N2 Zn1 O1 99.00(9) . 3_756 ?
C27 O7 Zn1 117.9(2) . 1_455 ?
Zn1 O9 H9A 110.7 . . ?
Zn1 O9 H9B 111.8 . . ?
H9A O9 H9B 98.3 . . ?
C1 O1 Zn1 123.4(2) . 3_746 ?
C19 O3 Zn1 119.94(19) . . ?
C23 O5 H5 109.5 . . ?
H11A O11 H11B 104.5 . . ?
H10A O10 H10B 90.8 . . ?
C13 N1 C8 119.6(3) . . ?
C9 N1 C13 120.8(3) . . ?
C9 N1 C8 119.6(3) . . ?
C17 N2 Zn1 124.1(2) . . ?
C16 N2 Zn1 117.30(18) . . ?
C16 N2 C17 118.6(2) . . ?
C21 C20 C19 120.1(3) . . ?
C26 C20 C21 118.8(3) . . ?
C26 C20 C19 121.0(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
O5 C23 C22 112.1(3) . . ?
O6 C23 O5 124.2(3) . . ?
O6 C23 C22 123.6(3) . . ?
O3 C19 C20 114.9(3) . . ?
O4 C19 O3 125.3(3) . . ?
O4 C19 C20 119.7(3) . . ?
O7 C27 C25 115.9(3) . . ?
O8 C27 O7 125.0(3) . . ?
O8 C27 C25 119.1(3) . . ?
C10 C11 C14 120.4(3) . . ?
C10 C11 C12 117.3(3) . . ?
C12 C11 C14 122.3(3) . . ?
C26 C25 C27 119.9(3) . . ?
C26 C25 C24 119.8(3) . . ?
C24 C25 C27 120.2(3) . . ?
C20 C26 C25 120.9(3) . . ?
C20 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 C24 119.9(3) . . ?
C24 C22 C23 119.3(3) . . ?
C15 C14 C11 120.4(3) . . ?
C18 C14 C11 121.7(3) . . ?
C18 C14 C15 117.9(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
N1 C13 H13 119.9 . . ?
N1 C13 C12 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 118.4(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
N2 C17 H17 118.8 . . ?
N2 C17 C18 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
N2 C16 C15 122.4(3) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C25 C24 H24 120.1 . . ?
C22 C24 C25 119.8(3) . . ?
C22 C24 H24 120.1 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C6 110.0(2) . . ?
H8A C8 H8B 108.2 . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
N1 C9 C10 120.3(3) . . ?
N1 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C7 C2 C1 120.3(3) . . ?
C7 C2 C3 119.2(3) . . ?
C3 C2 C1 120.5(3) . . ?
C14 C18 H18 120.4 . . ?
C17 C18 C14 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5A 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C7 C6 C8 119.8(3) . . ?
C5 C6 C8 120.6(3) . . ?
C5 C6 C7 119.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O7 C27 O8 -2.5(4) 1_455 . . . ?
Zn1 O7 C27 C25 174.93(19) 1_455 . . . ?
Zn1 O1 C1 O2 -7.2(4) 3_746 . . . ?
Zn1 O1 C1 C2 171.4(2) 3_746 . . . ?
Zn1 O3 C19 O4 -0.5(4) . . . . ?
Zn1 O3 C19 C20 178.87(19) . . . . ?
Zn1 N2 C17 C18 -178.8(2) . . . . ?
Zn1 N2 C16 C15 179.3(2) . . . . ?
O7 C27 C25 C26 11.8(4) . . . . ?
O7 C27 C25 C24 -164.0(3) . . . . ?
O1 C1 C2 C7 -177.8(3) . . . . ?
O1 C1 C2 C3 0.2(4) . . . . ?
O2 C1 C2 C7 0.9(4) . . . . ?
O2 C1 C2 C3 179.0(3) . . . . ?
O5 C23 C22 C21 13.5(4) . . . . ?
O5 C23 C22 C24 -170.5(3) . . . . ?
O8 C27 C25 C26 -170.6(3) . . . . ?
O8 C27 C25 C24 13.6(4) . . . . ?
O6 C23 C22 C21 -164.7(3) . . . . ?
O6 C23 C22 C24 11.3(5) . . . . ?
N1 C13 C12 C11 -0.3(5) . . . . ?
N1 C8 C6 C7 58.6(4) . . . . ?
N1 C8 C6 C5 -120.5(3) . . . . ?
N2 C17 C18 C14 -0.6(5) . . . . ?
C20 C21 C22 C23 175.5(3) . . . . ?
C20 C21 C22 C24 -0.5(4) . . . . ?
C21 C20 C19 O3 -6.7(4) . . . . ?
C21 C20 C19 O4 172.7(3) . . . . ?
C21 C20 C26 C25 -0.2(4) . . . . ?
C21 C22 C24 C25 0.8(5) . . . . ?
C23 C22 C24 C25 -175.1(3) . . . . ?
C19 C20 C21 C22 -178.0(3) . . . . ?
C19 C20 C26 C25 177.9(3) . . . . ?
C27 C25 C26 C20 -175.3(3) . . . . ?
C27 C25 C24 C22 174.9(3) . . . . ?
C11 C10 C9 N1 1.2(5) . . . . ?
C11 C14 C15 C16 -178.3(3) . . . . ?
C11 C14 C18 C17 178.8(3) . . . . ?
C26 C20 C21 C22 0.1(4) . . . . ?
C26 C20 C19 O3 175.3(3) . . . . ?
C26 C20 C19 O4 -5.3(5) . . . . ?
C26 C25 C24 C22 -0.9(5) . . . . ?
C10 C11 C14 C15 20.1(4) . . . . ?
C10 C11 C14 C18 -159.0(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C14 C11 C10 C9 177.1(3) . . . . ?
C14 C11 C12 C13 -177.5(3) . . . . ?
C14 C15 C16 N2 -0.4(4) . . . . ?
C15 C14 C18 C17 -0.3(4) . . . . ?
C13 N1 C8 C6 53.7(4) . . . . ?
C13 N1 C9 C10 -0.1(5) . . . . ?
C1 C2 C7 C6 174.4(3) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
C12 C11 C10 C9 -1.8(5) . . . . ?
C12 C11 C14 C15 -161.0(3) . . . . ?
C12 C11 C14 C18 19.9(4) . . . . ?
C17 N2 C16 C15 -0.5(4) . . . . ?
C16 N2 C17 C18 1.1(4) . . . . ?
C24 C25 C26 C20 0.5(4) . . . . ?
C8 N1 C13 C12 177.7(3) . . . . ?
C8 N1 C9 C10 -178.1(3) . . . . ?
C9 N1 C13 C12 -0.3(5) . . . . ?
C9 N1 C8 C6 -128.3(3) . . . . ?
C2 C7 C6 C8 -177.8(3) . . . . ?
C2 C7 C6 C5 1.3(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C18 C14 C15 C16 0.8(4) . . . . ?
C7 C2 C3 C4 2.9(5) . . . . ?
C3 C2 C7 C6 -3.7(5) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
C4 C5 C6 C8 -179.1(3) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_complex1Q
_database_code_depnum_ccdc_archive 'CCDC 2176983'
loop_
_audit_author_name
_audit_author_address
'Zheng Xiang-Jun'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 N2 O8 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C27 H19 N2 O8.50 Zn'
_chemical_formula_weight         572.81
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.64805(18)
_cell_length_b                   13.6870(3)
_cell_length_c                   17.7021(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2337.61(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6420
_cell_measurement_theta_min      4.0250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent intense colourless'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16826
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.348
_diffrn_reflns_theta_min         4.083
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    108.00 133.00   0.50    1.15    --  104.75  98.00 156.00   50
  2  ω    141.00 177.00   0.50    1.15    --  104.75  15.00-120.00   72
  3  ω    106.00 131.00   0.50    1.15    --  104.75  15.00-120.00   50
  4  ω    -24.00  29.00   0.50    0.29    --  -46.95  19.00 -90.00  106
  5  ω    -56.00 -30.00   0.50    0.29    --  -46.95  57.00   0.00   52
  6  ω    -25.00  61.00   0.50    0.29    --   46.95 -98.00  49.00  172
  7  ω     35.00 110.00   0.50    1.15    --  104.75 -98.00  49.00  150
  8  ω     33.00  73.00   0.50    1.15    --  104.75 -61.00  30.00   80
  9  ω     35.00  71.00   0.50    1.15    --  104.75 -61.00  90.00   72
 10  ω     34.00  70.00   0.50    1.15    --  104.75 -61.00 -30.00   72
 11  ω     35.00  60.00   0.50    1.15    --  104.75 -61.00 -90.00   50
 12  ω     35.00  66.00   0.50    1.15    --  104.75 -61.00-150.00   62
 13  ω    -99.00 -73.00   0.50    1.15    -- -102.00  77.00-180.00   52
 14  ω    -55.00 -30.00   0.50    1.15    -- -102.00  61.00 -90.00   50
 15  ω    -59.00 -34.00   0.50    1.15    -- -102.00  61.00 -60.00   50
 16  ω    -67.00 -35.00   0.50    1.15    -- -102.00  61.00 120.00   64
 17  ω    -69.00 -30.00   0.50    1.15    -- -102.00  61.00 150.00   78
 18  ω   -173.00 -95.00   0.50    1.15    -- -102.00 -15.00 120.00  156
 19  ω   -118.00 -71.00   0.50    0.29    --  -46.95-125.00  90.00   94
 20  ω   -173.00 -90.00   0.50    1.15    -- -102.00 -98.00  49.00  166
 21  ω   -173.00-119.00   0.50    1.15    -- -102.00 -45.00  90.00  108
 22  ω   -118.00 -73.00   0.50    0.29    --  -46.95-125.00-180.00   90
 23  ω    -80.00  12.00   0.50    0.29    --  -46.95  98.00 156.00  184
 24  ω    -89.00 -63.00   0.50    1.15    -- -102.00  98.00 156.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                4381
_reflns_number_total             4623
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1734 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+1.2199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H9B-O7_$1
 2.19 with sigma of 0.02
 O9-H9B = O9-H9A
 0.82 with sigma of 0.001
 H9B-H9A
 1.32 with sigma of 0.001
3. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O9(H9A)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C26(H26)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.06477(5) 0.40111(4) 0.57289(3) 0.02594(14) Uani 1 1 d . . . . .
C1 C 0.0875(3) 0.6061(3) 0.5726(2) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.0532(4) 0.7095(3) 0.5933(2) 0.0265(8) Uani 1 1 d . . . . .
C3 C -0.0231(4) 0.7328(3) 0.6576(2) 0.0311(9) Uani 1 1 d . . . . .
H3 H -0.0554 0.6821 0.6898 0.037 Uiso 1 1 calc R . . . .
C4 C -0.0524(5) 0.8294(3) 0.6752(2) 0.0340(9) Uani 1 1 d . . . . .
H4 H -0.1015 0.8446 0.7202 0.041 Uiso 1 1 calc R . . . .
C5 C -0.0101(4) 0.9038(3) 0.6271(2) 0.0324(8) Uani 1 1 d . . . . .
H5 H -0.0341 0.9697 0.6379 0.039 Uiso 1 1 calc R . . . .
C6 C 0.0676(4) 0.8818(3) 0.5631(2) 0.0286(8) Uani 1 1 d . . . . .
C7 C 0.1016(4) 0.7851(3) 0.5476(2) 0.0270(8) Uani 1 1 d . . . . .
H7 H 0.1585 0.7704 0.5054 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1219(5) 0.9621(3) 0.5126(2) 0.0320(9) Uani 1 1 d . . . . .
H8A H 0.0762 1.0245 0.5259 0.038 Uiso 1 1 calc R . . . .
H8B H 0.2228 0.9699 0.5209 0.038 Uiso 1 1 calc R . . . .
C9 C -0.0341(4) 0.9180(3) 0.4086(2) 0.0241(8) Uani 1 1 d . . . . .
H9 H -0.1061 0.9120 0.4449 0.029 Uiso 1 1 calc R . . . .
C10 C -0.0628(4) 0.9044(3) 0.33330(19) 0.0238(7) Uani 1 1 d . . . . .
H10 H -0.1545 0.8888 0.3180 0.029 Uiso 1 1 calc R . . . .
C11 C 0.0423(4) 0.9134(3) 0.2788(2) 0.0238(7) Uani 1 1 d . . . . .
C12 C 0.1746(4) 0.9341(3) 0.3050(2) 0.0261(8) Uani 1 1 d . . . . .
H12 H 0.2489 0.9394 0.2700 0.031 Uiso 1 1 calc R . . . .
C13 C 0.1996(4) 0.9469(3) 0.3808(2) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.2909 0.9609 0.3978 0.034 Uiso 1 1 calc R . . . .
C14 C 0.0129(4) 0.9041(3) 0.1967(2) 0.0230(7) Uani 1 1 d . . . . .
C15 C -0.1193(4) 0.9212(3) 0.1681(2) 0.0245(8) Uani 1 1 d . . . . .
H15 H -0.1936 0.9366 0.2011 0.029 Uiso 1 1 calc R . . . .
C16 C -0.1415(4) 0.9154(3) 0.0907(2) 0.0245(8) Uani 1 1 d . . . . .
H16 H -0.2319 0.9275 0.0716 0.029 Uiso 1 1 calc R . . . .
C17 C 0.0867(4) 0.8747(2) 0.0696(2) 0.0242(7) Uani 1 1 d . . . . .
H17 H 0.1584 0.8574 0.0353 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1174(4) 0.8797(3) 0.1455(2) 0.0251(8) Uani 1 1 d . . . . .
H18 H 0.2088 0.8668 0.1628 0.030 Uiso 1 1 calc R . . . .
C19 C 0.3428(4) 0.3630(3) 0.6026(2) 0.0253(8) Uani 1 1 d . . . . .
C20 C 0.4588(4) 0.3465(3) 0.6586(2) 0.0240(8) Uani 1 1 d . . . . .
C21 C 0.4330(4) 0.3493(3) 0.7358(2) 0.0238(7) Uani 1 1 d . . . . .
H21 H 0.3410 0.3591 0.7534 0.029 Uiso 1 1 calc R . . . .
C22 C 0.5401(4) 0.3379(3) 0.7876(2) 0.0240(8) Uani 1 1 d . . . . .
C23 C 0.5119(4) 0.3502(3) 0.8699(2) 0.0266(8) Uani 1 1 d . . . . .
C24 C 0.6748(4) 0.3193(3) 0.7618(2) 0.0261(8) Uani 1 1 d . . . . .
H24 H 0.7481 0.3098 0.7969 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7008(4) 0.3147(3) 0.6845(2) 0.0242(8) Uani 1 1 d . . . . .
C26 C 0.5938(4) 0.3311(3) 0.6331(2) 0.0234(8) Uani 1 1 d . . . . .
H26 H 0.6130 0.3317 0.5805 0.028 Uiso 1 1 calc R . . . .
C27 C 0.8449(4) 0.2962(3) 0.6546(2) 0.0258(8) Uani 1 1 d . . . . .
N1 N 0.0958(3) 0.9398(2) 0.43118(19) 0.0255(6) Uani 1 1 d . . . . .
N2 N -0.0399(3) 0.8932(2) 0.04202(17) 0.0228(6) Uani 1 1 d . . . . .
O1 O 0.0265(3) 0.53908(19) 0.60915(17) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.1727(3) 0.5898(2) 0.52055(16) 0.0288(6) Uani 1 1 d . . . . .
O3 O 0.2221(3) 0.3639(2) 0.63274(17) 0.0322(7) Uani 1 1 d . . . . .
O4 O 0.3689(3) 0.3752(2) 0.53564(15) 0.0309(6) Uani 1 1 d . . . . .
O6 O 0.6014(3) 0.3662(2) 0.91644(17) 0.0354(7) Uani 1 1 d . . . . .
O5 O 0.3778(3) 0.3439(2) 0.88598(16) 0.0310(6) Uani 1 1 d . . . . .
H5A H 0.3652 0.3574 0.9318 0.046 Uiso 1 1 calc GR . . . .
O8 O 0.9158(3) 0.2286(2) 0.67961(17) 0.0359(7) Uani 1 1 d . . . . .
O7 O 0.8804(3) 0.3572(2) 0.60309(16) 0.0294(6) Uani 1 1 d D . . . .
O9 O 0.0799(9) 0.1947(7) 0.5621(6) 0.074(2) Uani 0.5 1 d D . P . .
H9A H 0.0342 0.1710 0.5239 0.111 Uiso 0.5 1 d DR . P . .
H9B H 0.023(2) 0.231(3) 0.5819(17) 0.111 Uiso 0.5 1 d DR . 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
Zn1 N2 2.051(3) 3_545 ?
Zn1 O1 2.028(3) . ?
Zn1 O3 1.920(3) . ?
Zn1 O7 1.952(3) 1_455 ?
C1 C2 1.500(5) . ?
C1 O1 1.267(5) . ?
C1 O2 1.254(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C6 C7 1.390(6) . ?
C6 C8 1.511(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N1 1.494(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(5) . ?
C9 N1 1.349(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(5) . ?
C11 C12 1.387(6) . ?
C11 C14 1.486(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(6) . ?
C13 H13 0.9500 . ?
C13 N1 1.344(5) . ?
C14 C15 1.392(5) . ?
C14 C18 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C16 N2 1.340(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C17 N2 1.339(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.513(5) . ?
C19 O3 1.281(5) . ?
C19 O4 1.223(5) . ?
C20 C21 1.389(5) . ?
C20 C26 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 C23 1.491(5) . ?
C22 C24 1.401(6) . ?
C23 O6 1.213(5) . ?
C23 O5 1.327(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(6) . ?
C25 C26 1.394(6) . ?
C25 C27 1.510(6) . ?
C26 H26 0.9500 . ?
C27 O8 1.233(5) . ?
C27 O7 1.282(5) . ?
N2 Zn1 2.051(3) 3 ?
O5 H5A 0.8400 . ?
O7 Zn1 1.952(3) 1_655 ?
O9 H9A 0.8700 . ?
O9 H9B 0.8201(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N2 109.97(12) . 3_545 ?
O3 Zn1 N2 128.76(13) . 3_545 ?
O3 Zn1 O1 102.49(13) . . ?
O3 Zn1 O7 119.16(12) . 1_455 ?
O7 Zn1 N2 98.55(12) 1_455 3_545 ?
O7 Zn1 O1 91.98(12) 1_455 . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 119.5(3) . . ?
O2 C1 O1 123.4(4) . . ?
C3 C2 C1 122.2(4) . . ?
C7 C2 C1 119.0(4) . . ?
C7 C2 C3 118.8(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C8 120.7(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C8 119.6(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C8 H8A 109.4 . . ?
C6 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C8 C6 111.3(3) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C10 C9 H9 119.8 . . ?
N1 C9 H9 119.8 . . ?
N1 C9 C10 120.3(4) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C14 121.8(3) . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C14 121.3(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
N1 C13 C12 120.5(4) . . ?
N1 C13 H13 119.8 . . ?
C15 C14 C11 121.1(3) . . ?
C15 C14 C18 117.7(3) . . ?
C18 C14 C11 121.2(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.9 . . ?
N2 C16 C15 122.3(3) . . ?
N2 C16 H16 118.9 . . ?
C18 C17 H17 118.6 . . ?
N2 C17 H17 118.6 . . ?
N2 C17 C18 122.8(3) . . ?
C14 C18 H18 120.3 . . ?
C17 C18 C14 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
O3 C19 C20 113.6(4) . . ?
O4 C19 C20 120.3(4) . . ?
O4 C19 O3 126.1(4) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 C26 119.3(4) . . ?
C26 C20 C19 120.1(3) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 C24 119.6(4) . . ?
C24 C22 C23 120.6(4) . . ?
O6 C23 C22 123.6(4) . . ?
O6 C23 O5 124.1(4) . . ?
O5 C23 C22 112.3(4) . . ?
C22 C24 H24 120.1 . . ?
C25 C24 C22 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 C27 121.2(4) . . ?
C26 C25 C27 118.7(4) . . ?
C20 C26 H26 119.8 . . ?
C25 C26 C20 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
O8 C27 C25 120.7(4) . . ?
O8 C27 O7 126.5(4) . . ?
O7 C27 C25 112.8(3) . . ?
C9 N1 C8 119.2(3) . . ?
C13 N1 C8 119.9(3) . . ?
C13 N1 C9 120.8(3) . . ?
C16 N2 Zn1 122.7(3) . 3 ?
C17 N2 Zn1 118.5(2) . 3 ?
C17 N2 C16 118.5(3) . . ?
C1 O1 Zn1 115.3(3) . . ?
C19 O3 Zn1 119.4(3) . . ?
C23 O5 H5A 109.5 . . ?
C27 O7 Zn1 129.7(3) . 1_655 ?
H9A O9 H9B 102.7 . . ?

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
C1 C2 C3 C4 179.8(4) . . . . ?
C1 C2 C7 C6 177.4(3) . . . . ?
C2 C1 O1 Zn1 175.1(2) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C3 C2 C7 C6 -3.8(6) . . . . ?
C3 C4 C5 C6 -3.1(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C4 C5 C6 C8 -176.3(4) . . . . ?
C5 C6 C7 C2 3.2(6) . . . . ?
C5 C6 C8 N1 -133.7(4) . . . . ?
C6 C8 N1 C9 53.4(5) . . . . ?
C6 C8 N1 C13 -130.3(4) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C7 C6 C8 N1 49.7(5) . . . . ?
C8 C6 C7 C2 179.9(4) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C9 C10 C11 C14 -176.8(3) . . . . ?
C10 C9 N1 C8 175.1(3) . . . . ?
C10 C9 N1 C13 -1.1(5) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C10 C11 C14 C15 23.4(5) . . . . ?
C10 C11 C14 C18 -157.8(4) . . . . ?
C11 C12 C13 N1 -0.1(6) . . . . ?
C11 C14 C15 C16 177.6(3) . . . . ?
C11 C14 C18 C17 -178.1(3) . . . . ?
C12 C11 C14 C15 -154.8(4) . . . . ?
C12 C11 C14 C18 24.0(5) . . . . ?
C12 C13 N1 C8 -174.9(3) . . . . ?
C12 C13 N1 C9 1.3(6) . . . . ?
C14 C11 C12 C13 177.0(3) . . . . ?
C14 C15 C16 N2 0.4(6) . . . . ?
C15 C14 C18 C17 0.7(5) . . . . ?
C15 C16 N2 Zn1 -172.1(3) . . . 3 ?
C15 C16 N2 C17 1.0(5) . . . . ?
C18 C14 C15 C16 -1.2(5) . . . . ?
C18 C17 N2 Zn1 171.9(3) . . . 3 ?
C18 C17 N2 C16 -1.6(5) . . . . ?
C19 C20 C21 C22 -177.5(3) . . . . ?
C19 C20 C26 C25 -179.2(3) . . . . ?
C20 C19 O3 Zn1 171.7(2) . . . . ?
C20 C21 C22 C23 174.4(3) . . . . ?
C20 C21 C22 C24 -2.8(5) . . . . ?
C21 C20 C26 C25 2.5(5) . . . . ?
C21 C22 C23 O6 -160.6(4) . . . . ?
C21 C22 C23 O5 17.9(5) . . . . ?
C21 C22 C24 C25 1.6(5) . . . . ?
C22 C24 C25 C26 1.6(6) . . . . ?
C22 C24 C25 C27 179.1(3) . . . . ?
C23 C22 C24 C25 -175.6(4) . . . . ?
C24 C22 C23 O6 16.6(6) . . . . ?
C24 C22 C23 O5 -164.9(4) . . . . ?
C24 C25 C26 C20 -3.7(6) . . . . ?
C24 C25 C27 O8 48.8(5) . . . . ?
C24 C25 C27 O7 -131.0(4) . . . . ?
C25 C27 O7 Zn1 153.8(3) . . . 1_655 ?
C26 C20 C21 C22 0.7(5) . . . . ?
C26 C25 C27 O8 -133.6(4) . . . . ?
C26 C25 C27 O7 46.5(5) . . . . ?
C27 C25 C26 C20 178.7(3) . . . . ?
N1 C9 C10 C11 -0.3(5) . . . . ?
N2 C17 C18 C14 0.7(5) . . . . ?
O1 C1 C2 C3 10.7(5) . . . . ?
O1 C1 C2 C7 -170.6(3) . . . . ?
O2 C1 C2 C3 -169.8(4) . . . . ?
O2 C1 C2 C7 8.9(5) . . . . ?
O2 C1 O1 Zn1 -4.3(5) . . . . ?
O3 C19 C20 C21 -10.1(5) . . . . ?
O3 C19 C20 C26 171.7(3) . . . . ?
O4 C19 C20 C21 168.9(4) . . . . ?
O4 C19 C20 C26 -9.3(5) . . . . ?
O4 C19 O3 Zn1 -7.2(6) . . . . ?
O8 C27 O7 Zn1 -26.0(6) . . . 1_655 ?

_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
;
####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2176985'
loop_
_audit_author_name
_audit_author_address
'Zheng Xiang-Jun'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 Cd N2 O9, 2(H2 O)'
_chemical_formula_sum            'C27 H24 Cd N2 O11'
_chemical_formula_weight         664.88
_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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.90680(18)
_cell_length_b                   13.8370(3)
_cell_length_c                   18.5919(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2548.57(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14022
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.3550
_cell_measurement_theta_min      3.9410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18326
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.528
_diffrn_reflns_theta_min         3.982
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  65.00   0.50    0.11    --  104.75 -61.00 150.00   56
  2  ω     34.00  59.00   0.50    0.11    --  104.75 -61.00 -30.00   50
  3  ω     47.00 129.00   0.50    0.11    --  104.75 -82.00 -87.00  164
  4  ω     32.00  66.00   0.50    0.11    --  104.75 -61.00-180.00   68
  5  ω    144.00 175.00   0.50    0.11    --  104.75  45.00 -90.00   62
  6  ω     25.00 105.00   0.50    0.05    --   46.95  77.00 -75.00  160
  7  ω    -22.00  24.00   0.50    0.05    --  -46.95  19.00 150.00   92
  8  ω    -57.00 -32.00   0.50    0.11    -- -102.00  61.00  60.00   50
  9  ω    -69.00 -37.00   0.50    0.11    -- -102.00  61.00 -30.00   64
 10  ω    -66.00 -32.00   0.50    0.11    -- -102.00  61.00-120.00   68
 11  ω   -174.00 -89.00   0.50    0.11    -- -102.00 -63.00  26.00  170
 12  ω   -119.00 -93.00   0.50    0.05    --  -46.95-125.00 -30.00   52
 13  ω   -111.00 -82.00   0.50    0.05    --  -46.95-125.00-120.00   58
 14  ω     18.00  44.00   0.50    0.05    --   46.95 -77.00 158.00   52
 15  ω   -112.00 -80.00   0.50    0.05    --  -46.95-125.00  60.00   64
 16  ω    -24.00  25.00   0.50    0.05    --  -46.95  19.00 -90.00   98
 17  ω    -67.00 -41.00   0.50    0.11    -- -102.00  61.00-150.00   52
 18  ω   -101.00 -75.00   0.50    0.11    -- -102.00  77.00 -30.00   52
 19  ω   -109.00 -46.00   0.50    0.11    -- -102.00 125.00  60.00  126
 20  ω     95.00 121.00   0.50    0.11    --  104.75  15.00  30.00   52
 21  ω     70.00 106.00   0.50    0.11    --  104.75 -77.00 158.00   72
 22  ω     76.00 149.00   0.50    0.11    --  104.75 125.00  90.00  146
 23  ω     32.00  58.00   0.50    0.11    --  104.75 -77.00 158.00   52
 24  ω    131.00 173.00   0.50    0.11    --  104.75  15.00  30.00   84
 25  ω     92.00 122.00   0.50    0.11    --  104.75  15.00 -90.00   60
 26  ω    138.00 167.00   0.50    0.11    --  104.75  15.00 -90.00   58
 27  ω     40.00  67.00   0.50    0.11    --  104.75 -61.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                4836
_reflns_number_total             4999
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 1921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.1388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B
 0.87 with sigma of 0.02
 O11-H11A = O11-H11B
 0.87 with sigma of 0.02
 O10-H10A = O10-H10B
 0.87 with sigma of 0.02
 H9A-H9B
 1.38 with sigma of 0.04
 H10A-H10B
 1.38 with sigma of 0.04
 H11A-H11B
 1.38 with sigma of 0.04
 Cd1-H9A \\sim Cd1-H9B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C17(H17), C16(H16), C18(H18), C21(H21), C24(H24), C26(H26)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1065(5) 0.5985(3) 1.0583(2) 0.0192(9) Uani 1 1 d . . . . .
C2 C 1.0655(5) 0.7004(3) 1.0758(2) 0.0191(9) Uani 1 1 d . . . . .
C3 C 0.9723(5) 0.7195(4) 1.1304(2) 0.0211(10) Uani 1 1 d . . . . .
H3 H 0.9392 0.6679 1.1591 0.025 Uiso 1 1 calc R . . . .
C4 C 0.9279(5) 0.8125(4) 1.1431(2) 0.0238(10) Uani 1 1 d . . . . .
H4 H 0.8640 0.8247 1.1801 0.029 Uiso 1 1 calc R . . . .
C5 C 0.9771(5) 0.8886(4) 1.1014(2) 0.0224(10) Uani 1 1 d . . . . .
H5 H 0.9447 0.9523 1.1093 0.027 Uiso 1 1 calc R . . . .
C6 C 1.0725(5) 0.8719(3) 1.0486(2) 0.0173(9) Uani 1 1 d . . . . .
C7 C 1.1160(5) 0.7765(4) 1.0356(2) 0.0181(9) Uani 1 1 d . . . . .
H7 H 1.1806 0.7642 0.9990 0.022 Uiso 1 1 calc R . . . .
C8 C 1.1278(6) 0.9524(4) 1.0031(2) 0.0224(10) Uani 1 1 d . . . . .
H8A H 1.0871 1.0145 1.0183 0.027 Uiso 1 1 calc R . . . .
H8B H 1.2267 0.9570 1.0100 0.027 Uiso 1 1 calc R . . . .
C9 C 1.1981(5) 0.9357(4) 0.8771(3) 0.0199(10) Uani 1 1 d . . . . .
H9 H 1.2883 0.9456 0.8927 0.024 Uiso 1 1 calc R . . . .
C10 C 1.1717(5) 0.9221(4) 0.8043(3) 0.0186(9) Uani 1 1 d . . . . .
H10 H 1.2436 0.9216 0.7706 0.022 Uiso 1 1 calc R . . . .
C11 C 1.0393(5) 0.9093(3) 0.7813(2) 0.0174(9) Uani 1 1 d . . . . .
C12 C 0.9371(5) 0.9075(3) 0.8334(2) 0.0190(9) Uani 1 1 d . . . . .
H12 H 0.8461 0.8969 0.8194 0.023 Uiso 1 1 calc R . . . .
C13 C 0.9685(5) 0.9209(4) 0.9048(3) 0.0206(10) Uani 1 1 d . . . . .
H13 H 0.8986 0.9204 0.9398 0.025 Uiso 1 1 calc R . . . .
C14 C 1.0075(5) 0.9011(3) 0.7031(2) 0.0162(9) Uani 1 1 d . . . . .
C15 C 1.1095(4) 0.8776(4) 0.6539(2) 0.0172(8) Uani 1 1 d . . . . .
H15 H 1.1989 0.8658 0.6701 0.021 Uiso 1 1 calc R . . . .
C17 C 1.0780(5) 0.8719(3) 0.5812(2) 0.0173(8) Uani 1 1 d . . . . .
H17 H 1.1480 0.8573 0.5480 0.021 Uiso 1 1 calc R . . . .
C16 C 0.8552(5) 0.9078(4) 0.6029(2) 0.0186(9) Uani 1 1 d . . . . .
H16 H 0.7665 0.9181 0.5852 0.022 Uiso 1 1 calc R . . . .
C18 C 0.8780(5) 0.9158(4) 0.6766(2) 0.0188(9) Uani 1 1 d . . . . .
H18 H 0.8060 0.9311 0.7083 0.023 Uiso 1 1 calc R . . . .
C19 C 0.6457(5) 0.8543(3) 0.3879(2) 0.0162(9) Uani 1 1 d . . . . .
C20 C 0.5277(5) 0.8473(3) 0.3361(2) 0.0156(9) Uani 1 1 d . . . . .
C21 C 0.5532(4) 0.8495(3) 0.2630(2) 0.0162(9) Uani 1 1 d . . . . .
H21 H 0.6437 0.8521 0.2462 0.019 Uiso 1 1 calc R . . . .
C22 C 0.4467(5) 0.8479(3) 0.2136(2) 0.0155(9) Uani 1 1 d . . . . .
C23 C 0.4760(5) 0.8587(3) 0.1346(2) 0.0179(9) Uani 1 1 d . . . . .
C24 C 0.3130(5) 0.8429(3) 0.2385(2) 0.0167(9) Uani 1 1 d . . . . .
H24 H 0.2399 0.8413 0.2054 0.020 Uiso 1 1 calc R . . . .
C25 C 0.2890(4) 0.8403(3) 0.3124(2) 0.0155(9) Uani 1 1 d . . . . .
C26 C 0.3957(5) 0.8426(3) 0.3609(2) 0.0155(9) Uani 1 1 d . . . . .
H26 H 0.3783 0.8410 0.4112 0.019 Uiso 1 1 calc R . . . .
C27 C 0.1468(5) 0.8433(3) 0.3415(3) 0.0174(9) Uani 1 1 d . . . . .
Cd1 Cd 0.91755(3) 0.87279(2) 0.43684(2) 0.01568(10) Uani 1 1 d D . . . .
N1 N 1.0974(4) 0.9349(3) 0.92553(19) 0.0161(7) Uani 1 1 d . . . . .
N2 N 0.9531(4) 0.8861(3) 0.55627(18) 0.0161(7) Uani 1 1 d . . . . .
O1 O 1.0601(5) 0.5319(3) 1.09852(19) 0.0351(10) Uani 1 1 d . . . . .
O2 O 1.1794(3) 0.5829(3) 1.00463(17) 0.0194(7) Uani 1 1 d . . . . .
O3 O 0.7597(3) 0.8489(3) 0.35857(17) 0.0243(8) Uani 1 1 d . . . . .
O4 O 0.6256(3) 0.8660(3) 0.45376(16) 0.0210(7) Uani 1 1 d . . . . .
O5 O 0.6055(3) 0.8464(3) 0.11987(16) 0.0228(7) Uani 1 1 d . . . . .
H5A H 0.6206 0.8629 0.0771 0.034 Uiso 1 1 calc GR . . . .
O6 O 0.3908(3) 0.8773(3) 0.09059(17) 0.0268(8) Uani 1 1 d . . . . .
O7 O 0.1361(3) 0.8632(3) 0.40749(17) 0.0243(7) Uani 1 1 d . . . . .
O8 O 0.0501(3) 0.8287(3) 0.29981(19) 0.0233(7) Uani 1 1 d . . . . .
O9 O 0.9243(4) 0.7016(2) 0.45471(16) 0.0209(7) Uani 1 1 d D . . . .
H9A H 0.928(7) 0.675(3) 0.4123(17) 0.031 Uiso 1 1 d DR . . . .
H9B H 0.998(4) 0.687(3) 0.476(3) 0.031 Uiso 1 1 d DR . . . .
O10 O 1.0820(5) 0.5056(3) 1.24408(17) 0.0267(7) Uani 1 1 d D . . . .
H10A H 1.084(8) 0.522(4) 1.1984(17) 0.040 Uiso 1 1 d DR . . . .
H10B H 1.056(7) 0.446(2) 1.243(3) 0.040 Uiso 1 1 d DR . . . .
O11 O 0.9361(4) 0.6451(3) 1.31372(18) 0.0246(7) Uani 1 1 d D . . . .
H11A H 0.996(5) 0.604(3) 1.301(4) 0.037 Uiso 1 1 d DR . . . .
H11B H 0.960(6) 0.700(2) 1.297(4) 0.037 Uiso 1 1 d DR . . . .


_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
C1 C2 1.502(6) . ?
C1 O1 1.273(6) . ?
C1 O2 1.251(6) . ?
C2 C3 1.398(7) . ?
C2 C7 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(7) . ?
C6 C7 1.410(7) . ?
C6 C8 1.502(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N1 1.493(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(7) . ?
C9 N1 1.345(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
C11 C12 1.402(7) . ?
C11 C14 1.493(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9500 . ?
C13 N1 1.348(7) . ?
C14 C15 1.400(6) . ?
C14 C18 1.388(7) . ?
C15 H15 0.9500 . ?
C15 C17 1.389(6) . ?
C17 H17 0.9500 . ?
C17 N2 1.337(6) . ?
C16 H16 0.9500 . ?
C16 C18 1.393(6) . ?
C16 N2 1.335(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.518(6) . ?
C19 O3 1.256(6) . ?
C19 O4 1.251(6) . ?
C20 C21 1.382(6) . ?
C20 C26 1.388(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(6) . ?
C22 C23 1.506(6) . ?
C22 C24 1.404(6) . ?
C23 O5 1.322(6) . ?
C23 O6 1.204(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(6) . ?
C25 C26 1.390(6) . ?
C25 C27 1.509(6) . ?
C26 H26 0.9500 . ?
C27 O7 1.262(6) . ?
C27 O8 1.248(6) . ?
Cd1 N2 2.256(3) . ?
Cd1 O1 2.308(4) 3_756 ?
Cd1 O3 2.162(3) . ?
Cd1 O7 2.237(3) 1_655 ?
Cd1 O9 2.393(3) . ?
O1 Cd1 2.308(4) 3_746 ?
O5 H5A 0.8400 . ?
O7 Cd1 2.237(3) 1_455 ?
O9 H9A 0.87(2) . ?
O9 H9B 0.86(3) . ?
O10 H10A 0.88(3) . ?
O10 H10B 0.86(3) . ?
O11 H11A 0.86(3) . ?
O11 H11B 0.86(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.1(4) . . ?
O2 C1 C2 119.4(4) . . ?
O2 C1 O1 123.5(4) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 119.9(4) . . ?
C7 C2 C3 119.1(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 C8 121.7(4) . . ?
C7 C6 C8 119.2(4) . . ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C8 H8A 109.6 . . ?
C6 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C8 C6 110.5(4) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C10 C9 H9 119.6 . . ?
N1 C9 H9 119.6 . . ?
N1 C9 C10 120.7(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 C14 120.6(4) . . ?
C12 C11 C14 121.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
N1 C13 C12 120.6(4) . . ?
N1 C13 H13 119.7 . . ?
C15 C14 C11 120.0(4) . . ?
C18 C14 C11 122.0(4) . . ?
C18 C14 C15 118.0(4) . . ?
C14 C15 H15 120.5 . . ?
C17 C15 C14 119.1(4) . . ?
C17 C15 H15 120.5 . . ?
C15 C17 H17 118.8 . . ?
N2 C17 C15 122.5(4) . . ?
N2 C17 H17 118.8 . . ?
C18 C16 H16 118.7 . . ?
N2 C16 H16 118.7 . . ?
N2 C16 C18 122.6(4) . . ?
C14 C18 C16 119.1(4) . . ?
C14 C18 H18 120.4 . . ?
C16 C18 H18 120.4 . . ?
O3 C19 C20 114.4(4) . . ?
O4 C19 C20 120.5(4) . . ?
O4 C19 O3 125.2(4) . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 C26 120.0(4) . . ?
C26 C20 C19 121.1(4) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 C24 119.8(4) . . ?
C24 C22 C23 120.5(4) . . ?
O5 C23 C22 112.1(4) . . ?
O6 C23 C22 123.3(4) . . ?
O6 C23 O5 124.6(4) . . ?
C22 C24 H24 120.5 . . ?
C25 C24 C22 119.0(4) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C27 120.7(4) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 C27 118.5(4) . . ?
C20 C26 C25 120.1(4) . . ?
C20 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O7 C27 C25 115.6(4) . . ?
O8 C27 C25 119.3(4) . . ?
O8 C27 O7 125.1(4) . . ?
N2 Cd1 O1 100.80(13) . 3_756 ?
N2 Cd1 O9 86.56(12) . . ?
O1 Cd1 O9 168.81(13) 3_756 . ?
O3 Cd1 N2 142.00(13) . . ?
O3 Cd1 O1 91.35(15) . 3_756 ?
O3 Cd1 O7 121.81(12) . 1_655 ?
O3 Cd1 O9 87.85(13) . . ?
O7 Cd1 N2 95.40(13) 1_655 . ?
O7 Cd1 O1 83.92(16) 1_655 3_756 ?
O7 Cd1 O9 87.02(14) 1_655 . ?
C9 N1 C8 119.8(4) . . ?
C9 N1 C13 120.8(4) . . ?
C13 N1 C8 119.4(4) . . ?
C17 N2 Cd1 118.3(3) . . ?
C16 N2 C17 118.7(4) . . ?
C16 N2 Cd1 123.0(3) . . ?
C1 O1 Cd1 119.3(3) . 3_746 ?
C19 O3 Cd1 110.4(3) . . ?
C23 O5 H5A 109.5 . . ?
C27 O7 Cd1 109.4(3) . 1_455 ?
Cd1 O9 H9A 107(3) . . ?
Cd1 O9 H9B 109(3) . . ?
H9A O9 H9B 107(5) . . ?
H10A O10 H10B 104(5) . . ?
H11A O11 H11B 107(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
C1 C2 C3 C4 -175.6(4) . . . . ?
C1 C2 C7 C6 176.3(4) . . . . ?
C2 C1 O1 Cd1 168.0(3) . . . 3_746 ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C4 C5 C6 C7 2.3(7) . . . . ?
C4 C5 C6 C8 -179.7(4) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C5 C6 C8 N1 -119.4(5) . . . . ?
C6 C8 N1 C9 -126.2(4) . . . . ?
C6 C8 N1 C13 55.5(6) . . . . ?
C7 C2 C3 C4 1.9(7) . . . . ?
C7 C6 C8 N1 58.6(6) . . . . ?
C8 C6 C7 C2 -179.0(4) . . . . ?
C9 C10 C11 C12 -2.1(7) . . . . ?
C9 C10 C11 C14 176.0(4) . . . . ?
C10 C9 N1 C8 -178.2(4) . . . . ?
C10 C9 N1 C13 0.0(7) . . . . ?
C10 C11 C12 C13 1.9(7) . . . . ?
C10 C11 C14 C15 18.9(7) . . . . ?
C10 C11 C14 C18 -161.3(5) . . . . ?
C11 C12 C13 N1 -0.7(7) . . . . ?
C11 C14 C15 C17 -178.9(4) . . . . ?
C11 C14 C18 C16 179.5(4) . . . . ?
C12 C11 C14 C15 -163.1(5) . . . . ?
C12 C11 C14 C18 16.7(7) . . . . ?
C12 C13 N1 C8 178.1(4) . . . . ?
C12 C13 N1 C9 -0.2(7) . . . . ?
C14 C11 C12 C13 -176.2(5) . . . . ?
C14 C15 C17 N2 -1.3(7) . . . . ?
C15 C14 C18 C16 -0.7(7) . . . . ?
C15 C17 N2 C16 0.8(7) . . . . ?
C15 C17 N2 Cd1 -179.4(3) . . . . ?
C18 C14 C15 C17 1.2(7) . . . . ?
C18 C16 N2 C17 -0.2(7) . . . . ?
C18 C16 N2 Cd1 179.9(4) . . . . ?
C19 C20 C21 C22 -176.9(4) . . . . ?
C19 C20 C26 C25 177.3(4) . . . . ?
C20 C19 O3 Cd1 174.9(3) . . . . ?
C20 C21 C22 C23 174.9(4) . . . . ?
C20 C21 C22 C24 -0.7(7) . . . . ?
C21 C20 C26 C25 -0.1(7) . . . . ?
C21 C22 C23 O5 14.7(6) . . . . ?
C21 C22 C23 O6 -164.6(5) . . . . ?
C21 C22 C24 C25 0.4(7) . . . . ?
C22 C24 C25 C26 0.0(7) . . . . ?
C22 C24 C25 C27 174.9(4) . . . . ?
C23 C22 C24 C25 -175.1(4) . . . . ?
C24 C22 C23 O5 -169.7(4) . . . . ?
C24 C22 C23 O6 11.0(7) . . . . ?
C24 C25 C26 C20 -0.2(7) . . . . ?
C24 C25 C27 O7 -164.1(5) . . . . ?
C24 C25 C27 O8 14.2(7) . . . . ?
C25 C27 O7 Cd1 176.5(3) . . . 1_455 ?
C26 C20 C21 C22 0.5(7) . . . . ?
C26 C25 C27 O7 10.8(6) . . . . ?
C26 C25 C27 O8 -170.8(4) . . . . ?
C27 C25 C26 C20 -175.1(4) . . . . ?
N1 C9 C10 C11 1.1(7) . . . . ?
N2 C16 C18 C14 0.2(8) . . . . ?
O1 C1 C2 C3 -4.7(7) . . . . ?
O1 C1 C2 C7 177.9(4) . . . . ?
O2 C1 C2 C3 172.8(4) . . . . ?
O2 C1 C2 C7 -4.6(7) . . . . ?
O2 C1 O1 Cd1 -9.4(7) . . . 3_746 ?
O3 C19 C20 C21 -8.9(6) . . . . ?
O3 C19 C20 C26 173.7(4) . . . . ?
O4 C19 C20 C21 170.0(4) . . . . ?
O4 C19 C20 C26 -7.4(7) . . . . ?
O4 C19 O3 Cd1 -4.0(6) . . . . ?
O8 C27 O7 Cd1 -1.8(6) . . . 1_455 ?

_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
;
####################################################################### 
# 
# 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_Complex1T
_database_code_depnum_ccdc_archive 'CCDC 2176984'
loop_
_audit_author_name
_audit_author_address
'Zheng Xiang-Jun'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 N2 O8 Zn, H2 O'
_chemical_formula_sum            'C27 H20 N2 O9 Zn'
_chemical_formula_weight         581.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N 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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6470(2)
_cell_length_b                   13.7384(3)
_cell_length_c                   17.8760(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2369.18(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.0670
_cell_measurement_theta_min      4.0740
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent intense blue'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16384
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.080
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_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 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  31.00   0.50    0.46    --   46.95 -25.00 102.00   90
  2  ω     -5.00  21.00   0.50    0.46    --   46.95 -19.00   0.00   52
  3  ω    -24.00  12.00   0.50    0.46    --   46.95 -19.00 -30.00   72
  4  ω     46.00  73.00   0.50    1.85    --  104.75 -61.00  60.00   54
  5  ω   -167.00 -91.00   0.50    1.85    -- -102.00 -25.00 102.00  152
  6  ω   -175.00-126.00   0.50    1.85    -- -102.00-100.00 -65.00   98
  7  ω    -60.00 -29.00   0.50    1.85    -- -102.00 122.00 119.00   62
  8  ω   -113.00 -64.00   0.50    1.85    -- -102.00 122.00 119.00   98
  9  ω    -21.00  23.00   0.50    0.46    --  -46.95  19.00 -30.00   88
 10  ω    -39.00 -12.00   0.50    0.46    --  -46.95  37.00   0.00   54
 11  ω    -69.00 -29.00   0.50    1.85    -- -102.00  61.00-180.00   80
 12  ω    -90.00 -64.00   0.50    1.85    -- -102.00  77.00   0.00   52
 13  ω     33.00  74.00   0.50    1.85    --  104.75-125.00   0.00   82
 14  ω     79.00 108.00   0.50    1.85    --  104.75-125.00   0.00   58
 15  ω   -104.00 -67.00   0.50    1.85    -- -102.00 100.00  39.00   74
 16  ω    -13.00  24.00   0.50    0.46    --  -46.95  37.00   0.00   74
 17  ω   -119.00 -93.00   0.50    0.46    --  -46.95-125.00-180.00   52
 18  ω    -24.00  26.00   0.50    0.46    --   46.95 -19.00-180.00  100
 19  ω   -107.00 -81.00   0.50    1.85    -- -102.00-125.00-180.00   52
 20  ω   -173.00-136.00   0.50    1.85    -- -102.00 -30.00 -60.00   74
 21  ω   -128.00 -98.00   0.50    1.85    -- -102.00 -30.00 -60.00   60
 22  ω    -64.00 -29.00   0.50    1.85    -- -102.00  77.00-180.00   70
 23  ω    -94.00 -69.00   0.50    1.85    -- -102.00  77.00-180.00   50
 24  ω    -63.00 -37.00   0.50    1.85    -- -102.00  61.00  30.00   52
 25  ω    -54.00 -29.00   0.50    1.85    -- -102.00  77.00 -90.00   50
 26  ω    -69.00 -39.00   0.50    1.85    -- -102.00  61.00  60.00   60
 27  ω   -170.00-134.00   0.50    1.85    -- -102.00-125.00-180.00   72
 28  ω     32.00  57.00   0.50    1.85    --  104.75 -61.00   0.00   50
 29  ω     32.00  68.00   0.50    1.85    --  104.75 -61.00-120.00   72
 30  ω     38.00  64.00   0.50    1.85    --  104.75 -61.00  90.00   52
 31  ω     35.00  62.00   0.50    1.85    --  104.75 -61.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0319052000
_diffrn_orient_matrix_UB_12      -0.1036077000
_diffrn_orient_matrix_UB_13      0.0281792000
_diffrn_orient_matrix_UB_21      0.1557516000
_diffrn_orient_matrix_UB_22      0.0244569000
_diffrn_orient_matrix_UB_23      0.0021259000
_diffrn_orient_matrix_UB_31      -0.0151879000
_diffrn_orient_matrix_UB_32      0.0351904000
_diffrn_orient_matrix_UB_33      0.0814181000
_diffrn_oxdiff_digest_frames     
;
015bcf08b3b023376dffe6ed2d9d83434d010925dad
;
_diffrn_oxdiff_digest_hkl        
;
0135d1698344e98f4c7262a23bcf6676e9f581
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                4438
_reflns_number_total             4653
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1738 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.248
_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)+(0.0413P)²+2.8972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B
 0.87 with sigma of 0.02
 O7_$1-O1
 3.2 with sigma of 0.01
 H9A-H9B
 1.38 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C13(H13), C16(H16), C26(H26), C15(H15), C17(H17),
 C18(H18), C9(H9), C24(H24), C10(H10), C7(H7), C5(H5A), C3(H3), C4(H4)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.93296(6) 0.89458(5) 0.42943(3) 0.02625(17) Uani 1 1 d . . . . .
O7 O 0.1201(3) 0.8600(2) 0.39224(19) 0.0256(7) Uani 1 1 d D . . . .
O1 O 1.0334(4) 0.5381(2) 1.1020(2) 0.0323(8) Uani 1 1 d D . . . .
O3 O 0.7758(3) 0.8693(3) 0.3670(2) 0.0274(7) Uani 1 1 d . . . . .
O2 O 1.1837(3) 0.5856(2) 1.01635(19) 0.0273(7) Uani 1 1 d . . . . .
O6 O 0.4074(3) 0.8663(3) 0.08324(18) 0.0330(8) Uani 1 1 d . . . . .
O5 O 0.6299(3) 0.8475(3) 0.11613(19) 0.0285(8) Uani 1 1 d . . . . .
H5 H 0.6450 0.8685 0.0728 0.043 Uiso 1 1 calc GR . . . .
O4 O 0.6287(3) 0.8695(3) 0.46319(18) 0.0281(8) Uani 1 1 d . . . . .
O8 O 0.0818(4) 0.7357(3) 0.3148(2) 0.0354(8) Uani 1 1 d . . . . .
N1 N 1.1069(4) 0.9366(3) 0.9267(2) 0.0244(8) Uani 1 1 d . . . . .
N2 N 0.9610(4) 0.8905(3) 0.5421(2) 0.0226(8) Uani 1 1 d . . . . .
O9 O 0.9220(4) 0.6985(3) 0.4390(2) 0.0466(10) Uani 1 1 d D . . . .
H9A H 0.955(8) 0.680(6) 0.393(2) 0.070 Uiso 1 1 d DR . . . .
H9B H 0.991(6) 0.677(6) 0.467(3) 0.070 Uiso 1 1 d DR . . . .
C12 C 0.9441(5) 0.9045(3) 0.8310(2) 0.0234(9) Uani 1 1 d . . . . .
H12 H 0.8515 0.8904 0.8165 0.028 Uiso 1 1 calc R . . . .
C21 C 0.5686(5) 0.8513(3) 0.2641(3) 0.0230(9) Uani 1 1 d . . . . .
H21 H 0.6612 0.8610 0.2477 0.028 Uiso 1 1 calc R . . . .
C20 C 0.5405(4) 0.8487(3) 0.3397(3) 0.0197(9) Uani 1 1 d . . . . .
C13 C 0.9750(5) 0.9168(3) 0.9048(3) 0.0233(10) Uani 1 1 d . . . . .
H13 H 0.9037 0.9115 0.9412 0.028 Uiso 1 1 calc R . . . .
C11 C 1.0475(5) 0.9123(3) 0.7762(2) 0.0222(9) Uani 1 1 d . . . . .
C23 C 0.4945(5) 0.8524(3) 0.1308(3) 0.0244(10) Uani 1 1 d . . . . .
C16 C 1.0895(4) 0.8732(3) 0.5690(3) 0.0216(8) Uani 1 1 d . . . . .
H16 H 1.1612 0.8568 0.5349 0.026 Uiso 1 1 calc R . . . .
C26 C 0.4037(5) 0.8346(3) 0.3632(3) 0.0209(9) Uani 1 1 d . . . . .
H26 H 0.3825 0.8358 0.4151 0.025 Uiso 1 1 calc R . . . .
C19 C 0.6551(5) 0.8633(3) 0.3963(3) 0.0224(9) Uani 1 1 d . . . . .
C15 C 1.1204(5) 0.8784(3) 0.6436(3) 0.0231(9) Uani 1 1 d . . . . .
H15 H 1.2122 0.8658 0.6604 0.028 Uiso 1 1 calc R . . . .
C14 C 1.0172(5) 0.9024(3) 0.6951(3) 0.0215(9) Uani 1 1 d . . . . .
C27 C 0.1539(5) 0.8029(4) 0.3410(3) 0.0234(10) Uani 1 1 d . . . . .
C22 C 0.4633(5) 0.8400(3) 0.2114(3) 0.0224(9) Uani 1 1 d . . . . .
C1 C 1.0966(4) 0.6015(4) 1.0667(3) 0.0263(9) Uani 1 1 d . . . . .
C25 C 0.2988(5) 0.8188(3) 0.3116(3) 0.0215(9) Uani 1 1 d . . . . .
C17 C 0.8603(4) 0.9121(3) 0.5907(3) 0.0234(10) Uani 1 1 d . . . . .
H17 H 0.7694 0.9236 0.5722 0.028 Uiso 1 1 calc R . . . .
C18 C 0.8838(5) 0.9186(3) 0.6673(3) 0.0228(9) Uani 1 1 d . . . . .
H18 H 0.8099 0.9339 0.7004 0.027 Uiso 1 1 calc R . . . .
C6 C 1.0811(5) 0.8776(3) 1.0567(3) 0.0273(10) Uani 1 1 d . . . . .
C9 C 1.2085(5) 0.9435(3) 0.8759(3) 0.0269(10) Uani 1 1 d . . . . .
H9 H 1.3004 0.9572 0.8919 0.032 Uiso 1 1 calc R . . . .
C24 C 0.3279(5) 0.8222(3) 0.2358(3) 0.0225(9) Uani 1 1 d . . . . .
H24 H 0.2559 0.8125 0.2003 0.027 Uiso 1 1 calc R . . . .
C10 C 1.1817(5) 0.9313(3) 0.8010(3) 0.0261(10) Uani 1 1 d . . . . .
H10 H 1.2552 0.9358 0.7658 0.031 Uiso 1 1 calc R . . . .
C8 C 1.1379(6) 0.9567(4) 1.0065(3) 0.0301(11) Uani 1 1 d . . . . .
H8A H 1.0966 1.0200 1.0208 0.036 Uiso 1 1 calc R . . . .
H8B H 1.2395 0.9614 1.0134 0.036 Uiso 1 1 calc R . . . .
C2 C 1.0629(5) 0.7065(3) 1.0867(2) 0.0261(9) Uani 1 1 d . . . . .
C7 C 1.1139(5) 0.7813(4) 1.0422(3) 0.0269(10) Uani 1 1 d . . . . .
H7 H 1.1724 0.7661 1.0011 0.032 Uiso 1 1 calc R . . . .
C5 C 0.9985(5) 0.9003(4) 1.1178(3) 0.0314(10) Uani 1 1 d . . . . .
H5A H 0.9738 0.9661 1.1274 0.038 Uiso 1 1 calc R . . . .
C3 C 0.9834(5) 0.7296(4) 1.1486(3) 0.0329(11) Uani 1 1 d . . . . .
H3 H 0.9501 0.6793 1.1802 0.039 Uiso 1 1 calc R . . . .
C4 C 0.9519(5) 0.8269(4) 1.1647(3) 0.0359(12) Uani 1 1 d . . . . .
H4 H 0.8986 0.8426 1.2078 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.982(3) 1_655 ?
Zn1 O1 2.075(4) 3_756 ?
Zn1 O3 1.914(3) . ?
Zn1 N2 2.034(4) . ?
O7 Zn1 1.982(3) 1_455 ?
O7 C27 1.249(6) . ?
O1 Zn1 2.076(4) 3_746 ?
O1 C1 1.236(6) . ?
O3 C19 1.279(6) . ?
O2 C1 1.251(6) . ?
O6 C23 1.211(6) . ?
O5 H5 0.8400 . ?
O5 C23 1.334(5) . ?
O4 C19 1.225(6) . ?
O8 C27 1.247(6) . ?
N1 C13 1.358(6) . ?
N1 C9 1.340(6) . ?
N1 C8 1.483(7) . ?
N2 C16 1.351(5) . ?
N2 C17 1.336(6) . ?
O9 H9A 0.92(3) . ?
O9 H9B 0.89(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(7) . ?
C12 C11 1.401(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(6) . ?
C21 C22 1.394(6) . ?
C20 C26 1.399(6) . ?
C20 C19 1.512(6) . ?
C13 H13 0.9500 . ?
C11 C14 1.485(6) . ?
C11 C10 1.392(7) . ?
C23 C22 1.481(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.368(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.395(6) . ?
C14 C18 1.398(6) . ?
C27 C25 1.509(6) . ?
C22 C24 1.399(6) . ?
C1 C2 1.522(7) . ?
C25 C24 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(7) . ?
C18 H18 0.9500 . ?
C6 C8 1.511(7) . ?
C6 C7 1.385(7) . ?
C6 C5 1.388(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(7) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 C7 1.389(7) . ?
C2 C3 1.383(7) . ?
C7 H7 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C4 1.387(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(8) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 O1 89.69(14) 1_655 3_756 ?
O7 Zn1 N2 101.80(14) 1_655 . ?
O3 Zn1 O7 118.86(14) . 1_655 ?
O3 Zn1 O1 97.97(15) . 3_756 ?
O3 Zn1 N2 132.66(15) . . ?
N2 Zn1 O1 105.87(15) . 3_756 ?
C27 O7 Zn1 129.4(3) . 1_455 ?
C1 O1 Zn1 117.0(3) . 3_746 ?
C19 O3 Zn1 119.6(3) . . ?
C23 O5 H5 109.5 . . ?
C13 N1 C8 120.3(4) . . ?
C9 N1 C13 120.2(4) . . ?
C9 N1 C8 119.4(4) . . ?
C16 N2 Zn1 118.7(3) . . ?
C17 N2 Zn1 122.7(3) . . ?
C17 N2 C16 118.4(4) . . ?
H9A O9 H9B 100(5) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C20 C26 118.9(4) . . ?
C21 C20 C19 120.6(4) . . ?
C26 C20 C19 120.4(4) . . ?
N1 C13 C12 120.6(4) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C11 C14 122.3(4) . . ?
C10 C11 C12 117.0(4) . . ?
C10 C11 C14 120.7(4) . . ?
O6 C23 O5 123.3(5) . . ?
O6 C23 C22 124.1(4) . . ?
O5 C23 C22 112.6(4) . . ?
N2 C16 H16 118.7 . . ?
N2 C16 C15 122.5(4) . . ?
C15 C16 H16 118.7 . . ?
C20 C26 H26 119.6 . . ?
C25 C26 C20 120.7(4) . . ?
C25 C26 H26 119.6 . . ?
O3 C19 C20 113.5(4) . . ?
O4 C19 O3 125.7(4) . . ?
O4 C19 C20 120.7(4) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C15 C14 C11 121.7(4) . . ?
C15 C14 C18 117.4(4) . . ?
C18 C14 C11 120.9(4) . . ?
O7 C27 C25 114.0(4) . . ?
O8 C27 O7 126.5(4) . . ?
O8 C27 C25 119.5(4) . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 C24 119.3(4) . . ?
C24 C22 C23 120.9(4) . . ?
O1 C1 O2 125.2(5) . . ?
O1 C1 C2 116.3(4) . . ?
O2 C1 C2 118.5(4) . . ?
C26 C25 C27 117.9(4) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 C27 122.3(4) . . ?
N2 C17 H17 118.8 . . ?
N2 C17 C18 122.3(4) . . ?
C18 C17 H17 118.8 . . ?
C14 C18 H18 120.3 . . ?
C17 C18 C14 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C7 C6 C8 119.6(4) . . ?
C7 C6 C5 119.5(5) . . ?
C5 C6 C8 120.9(4) . . ?
N1 C9 H9 119.5 . . ?
N1 C9 C10 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C22 C24 H24 120.0 . . ?
C25 C24 C22 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
N1 C8 C6 111.3(4) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C6 C8 H8A 109.4 . . ?
C6 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C7 C2 C1 119.4(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 C7 119.0(5) . . ?
C6 C7 C2 121.3(5) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5A 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 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
Zn1 O7 C27 O8 -20.6(7) 1_455 . . . ?
Zn1 O7 C27 C25 161.1(3) 1_455 . . . ?
Zn1 O1 C1 O2 -3.6(6) 3_746 . . . ?
Zn1 O1 C1 C2 175.7(3) 3_746 . . . ?
Zn1 O3 C19 O4 -2.3(7) . . . . ?
Zn1 O3 C19 C20 176.8(3) . . . . ?
Zn1 N2 C16 C15 173.5(3) . . . . ?
Zn1 N2 C17 C18 -173.4(3) . . . . ?
O7 C27 C25 C26 43.6(6) . . . . ?
O7 C27 C25 C24 -133.5(5) . . . . ?
O1 C1 C2 C7 -170.5(4) . . . . ?
O1 C1 C2 C3 10.1(7) . . . . ?
O2 C1 C2 C7 8.9(6) . . . . ?
O2 C1 C2 C3 -170.5(4) . . . . ?
O6 C23 C22 C21 -162.2(5) . . . . ?
O6 C23 C22 C24 14.3(7) . . . . ?
O5 C23 C22 C21 17.3(6) . . . . ?
O5 C23 C22 C24 -166.3(4) . . . . ?
O8 C27 C25 C26 -134.9(5) . . . . ?
O8 C27 C25 C24 48.0(7) . . . . ?
N1 C9 C10 C11 0.7(7) . . . . ?
N2 C16 C15 C14 0.0(7) . . . . ?
N2 C17 C18 C14 0.3(7) . . . . ?
C12 C11 C14 C15 -158.6(4) . . . . ?
C12 C11 C14 C18 22.7(7) . . . . ?
C12 C11 C10 C9 -1.3(7) . . . . ?
C21 C20 C26 C25 3.1(6) . . . . ?
C21 C20 C19 O3 -5.5(6) . . . . ?
C21 C20 C19 O4 173.6(4) . . . . ?
C21 C22 C24 C25 1.8(7) . . . . ?
C20 C21 C22 C23 174.2(4) . . . . ?
C20 C21 C22 C24 -2.3(7) . . . . ?
C20 C26 C25 C27 179.3(4) . . . . ?
C20 C26 C25 C24 -3.5(7) . . . . ?
C13 N1 C9 C10 0.2(7) . . . . ?
C13 N1 C8 C6 52.1(6) . . . . ?
C13 C12 C11 C14 -178.1(4) . . . . ?
C13 C12 C11 C10 1.1(6) . . . . ?
C11 C12 C13 N1 -0.3(7) . . . . ?
C11 C14 C18 C17 177.6(4) . . . . ?
C23 C22 C24 C25 -174.7(4) . . . . ?
C16 N2 C17 C18 0.8(7) . . . . ?
C16 C15 C14 C11 -177.8(4) . . . . ?
C16 C15 C14 C18 1.0(7) . . . . ?
C26 C20 C19 O3 175.9(4) . . . . ?
C26 C20 C19 O4 -5.0(6) . . . . ?
C26 C25 C24 C22 1.1(7) . . . . ?
C19 C20 C26 C25 -178.4(4) . . . . ?
C15 C14 C18 C17 -1.1(7) . . . . ?
C14 C11 C10 C9 177.9(4) . . . . ?
C27 C25 C24 C22 178.1(4) . . . . ?
C22 C21 C20 C26 -0.1(6) . . . . ?
C22 C21 C20 C19 -178.7(4) . . . . ?
C1 C2 C7 C6 177.4(4) . . . . ?
C1 C2 C3 C4 -178.8(5) . . . . ?
C17 N2 C16 C15 -0.9(6) . . . . ?
C6 C5 C4 C3 -2.7(8) . . . . ?
C9 N1 C13 C12 -0.4(7) . . . . ?
C9 N1 C8 C6 -131.8(4) . . . . ?
C10 C11 C14 C15 22.2(7) . . . . ?
C10 C11 C14 C18 -156.6(4) . . . . ?
C8 N1 C13 C12 175.7(4) . . . . ?
C8 N1 C9 C10 -175.9(4) . . . . ?
C8 C6 C7 C2 -179.5(4) . . . . ?
C8 C6 C5 C4 -177.5(5) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C7 C6 C8 N1 52.7(6) . . . . ?
C7 C6 C5 C4 1.4(7) . . . . ?
C7 C2 C3 C4 1.8(8) . . . . ?
C5 C6 C8 N1 -128.4(5) . . . . ?
C5 C6 C7 C2 1.6(7) . . . . ?
C3 C2 C7 C6 -3.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.639
