# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Crystal_1
_database_code_depnum_ccdc_archive 'CCDC 2314992'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H22 Cd N6 O4, 0.58(H2 O)'
_chemical_formula_sum            'C35 H23.17 Cd N6 O4.58'
_chemical_formula_weight         713.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6395(3)
_cell_length_b                   28.9664(8)
_cell_length_c                   10.5656(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.3410(10)
_cell_angle_gamma                90
_cell_volume                     2966.74(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      2.529
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8677.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1439
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23532
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5087
_reflns_number_total             5491
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+2.7598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O5(0.3333) H5A(0.3333) H5B(0.3333) O6(0.25) H6A(0.25) H6B(0.25)
 Fixed Uiso: H1(0.048) H2(0.049) H3(0.058) H4(0.054) H7(0.042) H9(0.042)
 H12(0.05) H13(0.058) H14(0.058) H15(0.054) H17(0.055) H18(0.057) H20(0.051)
 H21(0.047) H22(0.066) H23(0.071) H26(0.042) H27(0.041) H28(0.038) H32(0.054)
 H33(0.054) H34(0.046) H5A(0.101) H5B(0.101) H6A(0.134) H6B(0.134)
 Fixed X: H1(0.673332) H2(0.737451) H3(0.655749) H4(0.511097) H7(0.357647)
 H9(0.137486) H12(0.134158) H13(0.101254) H14(0.194284) H15(0.319688)
 H17(0.192249) H18(0.06523) H20(-0.048447) H21(0.079583) H22(-0.074281) H23(-
 0.23261) H26(0.453686) H27(0.485563) H28(0.486399) H32(0.986148) H33(1.163135)
 H34(0.746799) H5A(0.868129) H5B(0.972104) H6A(0.825597) H6B(0.961101)
 Fixed Y: H1(0.697432) H2(0.772545) H3(0.830309) H4(0.811035) H7(0.790696)
 H9(0.685027) H12(0.60921) H13(0.530268) H14(0.492421) H15(0.533712)
 H17(0.834407) H18(0.88559) H20(0.781976) H21(0.731243) H22(0.932483)
 H23(0.896842) H26(0.616618) H27(0.573544) H28(0.503739) H32(0.58617)
 H33(0.5373) H34(0.528768) H5A(0.652379) H5B(0.66886) H6A(0.677735)
 H6B(0.684333)
 Fixed Z: H1(0.744322) H2(0.810909) H3(0.644311) H4(0.417312) H7(0.219993) H9(-
 0.012336) H12(-0.032873) H13(-0.025807) H14(0.185816) H15(0.383508)
 H17(0.090387) H18(-0.082801) H20(-0.35877) H21(-0.186562) H22(-0.258058) H23(-
 0.643286) H26(0.949323) H27(1.14148) H28(0.745962) H32(0.716004) H33(0.739525)
 H34(0.350848) H5A(0.775308) H5B(0.740307) H6A(0.574945) H6B(0.610992)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.48548(2) 0.63293(2) 0.48489(2) 0.03248(7) Uani 1 1 d . U . . .
O1 O 0.45341(19) 0.63561(6) 0.71125(18) 0.0425(4) Uani 1 1 d . U . . .
O2 O 0.4656(3) 0.57183(7) 0.6056(2) 0.0654(6) Uani 1 1 d . . . . .
O3 O 0.7411(2) 0.61833(6) 0.6170(2) 0.0497(5) Uani 1 1 d . . . . .
O4 O 0.6253(2) 0.59374(8) 0.40379(19) 0.0596(6) Uani 1 1 d . . . . .
N1 N 0.5518(2) 0.70955(6) 0.5501(2) 0.0340(4) Uani 1 1 d . . . . .
N2 N 0.37147(18) 0.68302(6) 0.2993(2) 0.0306(4) Uani 1 1 d . . . . .
N3 N 0.3033(2) 0.59456(6) 0.2958(2) 0.0371(4) Uani 1 1 d . . . . .
N4 N -0.0774(2) 0.87030(8) -0.3460(2) 0.0428(5) Uani 1 1 d . . . . .
N5 N -0.1707(3) 0.93252(10) -0.4649(3) 0.0609(7) Uani 1 1 d . . . . .
N6 N -0.1323(2) 0.85676(9) -0.4825(2) 0.0538(6) Uani 1 1 d . . . . .
C1 C 0.6385(3) 0.72085(8) 0.6788(3) 0.0397(6) Uani 1 1 d . . . . .
H1 H 0.673332 0.697432 0.744322 0.048 Uiso 1 1 calc R . . . .
C2 C 0.6789(2) 0.76563(9) 0.7195(3) 0.0409(6) Uani 1 1 d . . . . .
H2 H 0.737451 0.772545 0.810909 0.049 Uiso 1 1 calc R . . . .
C3 C 0.6300(3) 0.79975(9) 0.6206(3) 0.0484(7) Uani 1 1 d . . . . .
H3 H 0.655749 0.830309 0.644311 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5425(3) 0.78841(8) 0.4858(3) 0.0448(6) Uani 1 1 d . . . . .
H4 H 0.511097 0.811035 0.417312 0.054 Uiso 1 1 calc R . . . .
C5 C 0.5024(2) 0.74285(8) 0.4541(3) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.4001(2) 0.72831(8) 0.3149(2) 0.0311(5) Uani 1 1 d . . . . .
C7 C 0.3338(2) 0.75960(8) 0.2082(3) 0.0353(5) Uani 1 1 d . . . . .
H7 H 0.357647 0.790696 0.219993 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2314(2) 0.74406(8) 0.0833(3) 0.0348(5) Uani 1 1 d . . . . .
C9 C 0.2040(2) 0.69676(8) 0.0700(3) 0.0353(5) Uani 1 1 d . . . . .
H9 H 0.137486 0.685027 -0.012336 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2759(2) 0.66723(8) 0.1795(2) 0.0321(5) Uani 1 1 d . . . . .
C11 C 0.2479(2) 0.61670(8) 0.1736(3) 0.0340(5) Uani 1 1 d . . . . .
C12 C 0.1715(3) 0.59339(9) 0.0511(3) 0.0418(6) Uani 1 1 d . . . . .
H12 H 0.134158 0.609210 -0.032873 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1517(3) 0.54648(10) 0.0554(3) 0.0480(6) Uani 1 1 d . . . . .
H13 H 0.101254 0.530268 -0.025807 0.058 Uiso 1 1 calc R . . . .
C14 C 0.2071(3) 0.52400(9) 0.1806(3) 0.0480(6) Uani 1 1 d . . . . .
H14 H 0.194284 0.492421 0.185816 0.058 Uiso 1 1 calc R . . . .
C15 C 0.2822(3) 0.54900(8) 0.2986(3) 0.0448(6) Uani 1 1 d . . . . .
H15 H 0.319688 0.533712 0.383508 0.054 Uiso 1 1 calc R . . . .
C16 C 0.1507(2) 0.77695(9) -0.0284(3) 0.0371(5) Uani 1 1 d . . . . .
C17 C 0.1445(3) 0.82371(9) 0.0001(3) 0.0462(6) Uani 1 1 d . . . . .
H17 H 0.192249 0.834407 0.090387 0.055 Uiso 1 1 calc R . . . .
C18 C 0.0684(3) 0.85453(10) -0.1036(3) 0.0474(6) Uani 1 1 d . . . . .
H18 H 0.065230 0.885590 -0.082801 0.057 Uiso 1 1 calc R . . . .
C19 C -0.0026(2) 0.83890(9) -0.2380(3) 0.0387(6) Uani 1 1 d . . . . .
C20 C 0.0007(3) 0.79259(9) -0.2686(3) 0.0422(6) Uani 1 1 d . . . . .
H20 H -0.048447 0.781976 -0.358770 0.051 Uiso 1 1 calc R . . . .
C21 C 0.0771(2) 0.76226(9) -0.1650(3) 0.0393(5) Uani 1 1 d . . . . .
H21 H 0.079583 0.731243 -0.186562 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1020(3) 0.91550(11) -0.3398(3) 0.0552(7) Uani 1 1 d . . . . .
H22 H -0.074281 0.932483 -0.258058 0.066 Uiso 1 1 calc R . . . .
C23 C -0.1864(3) 0.89525(12) -0.5471(3) 0.0588(8) Uani 1 1 d . . . . .
H23 H -0.232610 0.896842 -0.643286 0.071 Uiso 1 1 calc R . . . .
C24 C 0.4603(2) 0.59273(8) 0.7072(3) 0.0380(5) Uani 1 1 d . . . . .
C25 C 0.4693(2) 0.56404(8) 0.8288(2) 0.0314(5) Uani 1 1 d . . . . .
C26 C 0.4671(2) 0.58492(8) 0.9482(3) 0.0349(5) Uani 1 1 d . . . . .
H26 H 0.453686 0.616618 0.949323 0.042 Uiso 1 1 calc R . . . .
C27 C 0.4843(2) 0.55918(8) 1.0623(2) 0.0340(5) Uani 1 1 d . . . . .
H27 H 0.485563 0.573544 1.141480 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4852(2) 0.51730(8) 0.8252(2) 0.0315(5) Uani 1 1 d . . . . .
H28 H 0.486399 0.503739 0.745962 0.038 Uiso 1 1 calc R . . . .
C29 C 0.4997(2) 0.48933(7) 0.9393(2) 0.0285(4) Uani 1 1 d . . . . .
C30 C 0.7303(3) 0.59383(9) 0.5153(3) 0.0426(6) Uani 1 1 d . . . . .
C31 C 0.8479(2) 0.56223(8) 0.5295(2) 0.0367(5) Uani 1 1 d . . . . .
C32 C 0.9743(3) 0.56444(9) 0.6472(3) 0.0454(6) Uani 1 1 d . . . . .
H32 H 0.986148 0.586170 0.716004 0.054 Uiso 1 1 calc R . . . .
C33 C 1.0799(3) 0.53509(9) 0.6617(3) 0.0454(6) Uani 1 1 d . . . . .
H33 H 1.163135 0.537300 0.739525 0.054 Uiso 1 1 calc R . . . .
C34 C 0.8302(2) 0.53005(9) 0.4288(3) 0.0381(5) Uani 1 1 d . . . . .
H34 H 0.746799 0.528768 0.350848 0.046 Uiso 1 1 calc R . . . .
C35 C 0.9364(2) 0.49873(8) 0.4411(3) 0.0345(5) Uani 1 1 d . . . . .
O5 O 0.9398(7) 0.6693(2) 0.8016(8) 0.0675(19) Uani 0.3333 1 d . . P . .
H5A H 0.868129 0.652379 0.775308 0.101 Uiso 0.3333 1 d G . P . .
H5B H 0.972104 0.668860 0.740307 0.101 Uiso 0.3333 1 d DG . P . .
O6 O 0.8824(11) 0.6961(4) 0.5636(14) 0.089(4) Uani 0.25 1 d . . P . .
H6A H 0.825597 0.677735 0.574945 0.134 Uiso 0.25 1 d G . P . .
H6B H 0.961101 0.684333 0.610992 0.134 Uiso 0.25 1 d DG . 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
Cd1 O1 2.5525(17) . ?
Cd1 O2 2.2417(18) . ?
Cd1 O3 2.5287(19) . ?
Cd1 O4 2.2988(17) . ?
Cd1 N1 2.3447(19) . ?
Cd1 N2 2.3372(18) . ?
Cd1 N3 2.407(2) . ?
O1 C24 1.246(3) . ?
O2 C24 1.253(3) . ?
O3 C30 1.253(3) . ?
O4 C30 1.246(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.340(3) . ?
N2 C6 1.342(3) . ?
N2 C10 1.336(3) . ?
N3 C11 1.341(3) . ?
N3 C15 1.341(3) . ?
N4 N6 1.371(3) . ?
N4 C19 1.419(3) . ?
N4 C22 1.342(4) . ?
N5 C22 1.314(4) . ?
N5 C23 1.352(4) . ?
N6 C23 1.310(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 C6 1.485(3) . ?
C6 C7 1.391(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(3) . ?
C8 C9 1.396(3) . ?
C8 C16 1.484(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 C11 1.490(3) . ?
C11 C12 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(4) . ?
C16 C21 1.395(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.500(3) . ?
C25 C26 1.408(3) . ?
C25 C28 1.367(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(3) . ?
C27 H27 0.9300 . ?
C27 C29 1.416(3) 3_667 ?
C28 H28 0.9300 . ?
C28 C29 1.407(3) . ?
C29 C29 1.421(4) 3_667 ?
C30 C31 1.506(3) . ?
C31 C32 1.407(4) . ?
C31 C34 1.368(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(3) . ?
C33 H33 0.9300 . ?
C33 C35 1.419(3) 3_766 ?
C34 H34 0.9300 . ?
C34 C35 1.413(3) . ?
C35 C35 1.413(5) 3_766 ?
O5 H5A 0.8499 . ?
O5 H5B 0.8496 . ?
O6 H6A 0.8491 . ?
O6 H6B 0.8496 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 53.88(6) . . ?
O2 Cd1 O3 83.46(8) . . ?
O2 Cd1 O4 92.83(8) . . ?
O2 Cd1 N1 131.87(7) . . ?
O2 Cd1 N2 146.05(8) . . ?
O2 Cd1 N3 82.83(7) . . ?
O3 Cd1 O1 90.95(6) . . ?
O4 Cd1 O1 136.15(6) . . ?
O4 Cd1 O3 53.80(6) . . ?
O4 Cd1 N1 114.48(8) . . ?
O4 Cd1 N2 100.69(7) . . ?
O4 Cd1 N3 83.45(7) . . ?
N1 Cd1 O1 80.56(6) . . ?
N1 Cd1 O3 82.59(6) . . ?
N1 Cd1 N3 136.30(7) . . ?
N2 Cd1 O1 122.94(6) . . ?
N2 Cd1 O3 129.43(6) . . ?
N2 Cd1 N1 69.40(7) . . ?
N2 Cd1 N3 68.18(7) . . ?
N3 Cd1 O1 114.77(6) . . ?
N3 Cd1 O3 134.12(6) . . ?
C24 O1 Cd1 84.53(14) . . ?
C24 O2 Cd1 98.86(15) . . ?
C30 O3 Cd1 85.63(15) . . ?
C30 O4 Cd1 96.47(15) . . ?
C1 N1 Cd1 122.05(16) . . ?
C1 N1 C5 119.1(2) . . ?
C5 N1 Cd1 118.83(16) . . ?
C6 N2 Cd1 119.38(15) . . ?
C10 N2 Cd1 120.78(15) . . ?
C10 N2 C6 119.8(2) . . ?
C11 N3 Cd1 117.54(15) . . ?
C15 N3 Cd1 121.40(17) . . ?
C15 N3 C11 118.7(2) . . ?
N6 N4 C19 121.1(2) . . ?
C22 N4 N6 108.9(2) . . ?
C22 N4 C19 129.9(2) . . ?
C22 N5 C23 102.5(3) . . ?
C23 N6 N4 102.1(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 116.4(2) . . ?
C4 C5 C6 122.4(2) . . ?
N2 C6 C5 115.86(19) . . ?
N2 C6 C7 121.6(2) . . ?
C7 C6 C5 122.5(2) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 C16 121.0(2) . . ?
C9 C8 C16 121.4(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.5(2) . . ?
N2 C10 C11 115.9(2) . . ?
C9 C10 C11 122.6(2) . . ?
N3 C11 C10 115.4(2) . . ?
N3 C11 C12 121.4(2) . . ?
C12 C11 C10 123.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.5(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C8 121.0(2) . . ?
C21 C16 C8 121.4(2) . . ?
C21 C16 C17 117.6(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 N4 120.3(2) . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 N4 119.6(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
N4 C22 H22 124.6 . . ?
N5 C22 N4 110.8(3) . . ?
N5 C22 H22 124.6 . . ?
N5 C23 H23 122.2 . . ?
N6 C23 N5 115.7(3) . . ?
N6 C23 H23 122.2 . . ?
O1 C24 O2 122.3(2) . . ?
O1 C24 C25 120.4(2) . . ?
O2 C24 C25 117.2(2) . . ?
C26 C25 C24 120.7(2) . . ?
C28 C25 C24 119.4(2) . . ?
C28 C25 C26 119.9(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C29 120.3(2) . 3_667 ?
C29 C27 H27 119.8 3_667 . ?
C25 C28 H28 119.4 . . ?
C25 C28 C29 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C29 C29 119.1(3) 3_667 3_667 ?
C28 C29 C27 122.2(2) . 3_667 ?
C28 C29 C29 118.7(2) . 3_667 ?
O3 C30 C31 118.7(2) . . ?
O4 C30 O3 122.8(2) . . ?
O4 C30 C31 118.5(2) . . ?
C32 C31 C30 120.8(2) . . ?
C34 C31 C30 119.6(2) . . ?
C34 C31 C32 119.5(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C35 120.6(2) . 3_766 ?
C35 C33 H33 119.7 3_766 . ?
C31 C34 H34 119.4 . . ?
C31 C34 C35 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C33 122.2(2) . 3_766 ?
C34 C35 C35 119.1(3) . 3_766 ?
C35 C35 C33 118.7(3) 3_766 3_766 ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C24 O2 -5.9(3) . . . . ?
Cd1 O1 C24 C25 171.2(2) . . . . ?
Cd1 O2 C24 O1 6.8(3) . . . . ?
Cd1 O2 C24 C25 -170.44(17) . . . . ?
Cd1 O3 C30 O4 11.3(3) . . . . ?
Cd1 O3 C30 C31 -167.1(2) . . . . ?
Cd1 O4 C30 O3 -12.4(3) . . . . ?
Cd1 O4 C30 C31 166.0(2) . . . . ?
Cd1 N1 C1 C2 179.97(18) . . . . ?
Cd1 N1 C5 C4 -177.39(18) . . . . ?
Cd1 N1 C5 C6 4.3(2) . . . . ?
Cd1 N2 C6 C5 -1.4(2) . . . . ?
Cd1 N2 C6 C7 -179.18(15) . . . . ?
Cd1 N2 C10 C9 177.76(15) . . . . ?
Cd1 N2 C10 C11 0.3(2) . . . . ?
Cd1 N3 C11 C10 -17.1(2) . . . . ?
Cd1 N3 C11 C12 162.06(17) . . . . ?
Cd1 N3 C15 C14 -161.5(2) . . . . ?
O1 C24 C25 C26 1.4(3) . . . . ?
O1 C24 C25 C28 -176.1(2) . . . . ?
O2 C24 C25 C26 178.6(2) . . . . ?
O2 C24 C25 C28 1.2(3) . . . . ?
O3 C30 C31 C32 -8.3(4) . . . . ?
O3 C30 C31 C34 169.7(3) . . . . ?
O4 C30 C31 C32 173.2(3) . . . . ?
O4 C30 C31 C34 -8.7(4) . . . . ?
N1 C1 C2 C3 -2.0(4) . . . . ?
N1 C5 C6 N2 -1.9(3) . . . . ?
N1 C5 C6 C7 175.8(2) . . . . ?
N2 C6 C7 C8 2.4(3) . . . . ?
N2 C10 C11 N3 11.3(3) . . . . ?
N2 C10 C11 C12 -167.9(2) . . . . ?
N3 C11 C12 C13 0.3(4) . . . . ?
N4 N6 C23 N5 0.4(3) . . . . ?
N4 C19 C20 C21 177.8(2) . . . . ?
N6 N4 C19 C18 170.8(2) . . . . ?
N6 N4 C19 C20 -8.1(3) . . . . ?
N6 N4 C22 N5 0.2(3) . . . . ?
C1 N1 C5 C4 1.6(3) . . . . ?
C1 N1 C5 C6 -176.64(19) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C3 C4 C5 N1 -3.1(4) . . . . ?
C3 C4 C5 C6 175.0(2) . . . . ?
C4 C5 C6 N2 179.8(2) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 -175.2(2) . . . . ?
C6 N2 C10 C9 -0.5(3) . . . . ?
C6 N2 C10 C11 -177.99(18) . . . . ?
C6 C7 C8 C9 -2.4(3) . . . . ?
C6 C7 C8 C16 175.0(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C8 C16 C17 -18.9(3) . . . . ?
C7 C8 C16 C21 161.9(2) . . . . ?
C8 C9 C10 N2 0.4(3) . . . . ?
C8 C9 C10 C11 177.7(2) . . . . ?
C8 C16 C17 C18 -179.5(2) . . . . ?
C8 C16 C21 C20 179.2(2) . . . . ?
C9 C8 C16 C17 158.3(2) . . . . ?
C9 C8 C16 C21 -20.8(3) . . . . ?
C9 C10 C11 N3 -166.1(2) . . . . ?
C9 C10 C11 C12 14.7(3) . . . . ?
C10 N2 C6 C5 176.87(18) . . . . ?
C10 N2 C6 C7 -0.9(3) . . . . ?
C10 C11 C12 C13 179.5(2) . . . . ?
C11 N3 C15 C14 0.8(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 N3 0.0(4) . . . . ?
C15 N3 C11 C10 179.9(2) . . . . ?
C15 N3 C11 C12 -0.9(3) . . . . ?
C16 C8 C9 C10 -176.3(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C17 C18 C19 N4 -178.1(2) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 N4 N6 C23 -177.6(2) . . . . ?
C19 N4 C22 N5 177.1(2) . . . . ?
C19 C20 C21 C16 0.7(4) . . . . ?
C21 C16 C17 C18 -0.3(4) . . . . ?
C22 N4 N6 C23 -0.3(3) . . . . ?
C22 N4 C19 C18 -5.7(4) . . . . ?
C22 N4 C19 C20 175.3(3) . . . . ?
C22 N5 C23 N6 -0.3(4) . . . . ?
C23 N5 C22 N4 0.0(3) . . . . ?
C24 C25 C26 C27 -175.6(2) . . . . ?
C24 C25 C28 C29 177.4(2) . . . . ?
C25 C26 C27 C29 -2.1(4) . . . 3_667 ?
C25 C28 C29 C27 179.7(2) . . . 3_667 ?
C25 C28 C29 C29 -1.2(4) . . . 3_667 ?
C26 C25 C28 C29 -0.1(3) . . . . ?
C28 C25 C26 C27 1.8(4) . . . . ?
C30 C31 C32 C33 178.5(3) . . . . ?
C30 C31 C34 C35 -177.7(2) . . . . ?
C31 C32 C33 C35 -0.8(4) . . . 3_766 ?
C31 C34 C35 C33 179.6(3) . . . 3_766 ?
C31 C34 C35 C35 -0.8(4) . . . 3_766 ?
C32 C31 C34 C35 0.4(4) . . . . ?
C34 C31 C32 C33 0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crystal_2
_database_code_depnum_ccdc_archive 'CCDC 2314993'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H20 N6 O4 Zn'
_chemical_formula_sum            'C31 H26 N6 O7 Zn'
_chemical_formula_weight         659.95
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8685(9)
_cell_length_b                   10.2782(11)
_cell_length_c                   16.752(2)
_cell_angle_alpha                95.095(7)
_cell_angle_beta                 101.142(6)
_cell_angle_gamma                110.208(5)
_cell_volume                     1385.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6299
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.910
_cell_measurement_theta_min      2.373
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.7641.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4858
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        52.992
_diffrn_reflns_theta_max         52.992
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4030
_reflns_number_total             4858
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.041
_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)+(0.1677P)²+5.5483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2755
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.788(4)
 0.212(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_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
Zn1 Zn 0.65811(12) 0.21381(9) 0.31310(6) 0.0279(3) Uani 1 1 d . . . . .
O1 O 0.6318(6) 1.0409(5) 0.2369(3) 0.0320(11) Uani 1 1 d . . . . .
O2 O 0.7136(7) 0.9702(5) 0.3537(3) 0.0382(12) Uani 1 1 d . . . . .
O3 O 0.6074(6) 0.3375(5) 0.2362(3) 0.0356(11) Uani 1 1 d . . . . .
O4 O 0.6486(7) 0.4777(5) 0.3530(3) 0.0384(12) Uani 1 1 d . . . . .
N1 N 0.9264(7) 0.3043(6) 0.3468(3) 0.0281(12) Uani 1 1 d . . . . .
N2 N 0.7185(7) 0.2418(5) 0.4415(3) 0.0256(11) Uani 1 1 d . . . . .
N3 N 0.4204(7) 0.1463(6) 0.3483(4) 0.0312(12) Uani 1 1 d . . . . .
N4 N 0.9696(11) 0.3240(12) 0.9606(5) 0.078(3) Uani 1 1 d . . . . .
N5 N 1.1267(12) 0.3887(14) 1.0033(5) 0.092(4) Uani 1 1 d . . . . .
N6 N 0.9603(15) 0.3078(15) 1.0888(6) 0.101(4) Uani 1 1 d . . . . .
C1 C 0.6648(8) 0.9514(7) 0.2772(4) 0.0300(15) Uani 1 1 d . . . . .
C2 C 0.6306(9) 0.8094(7) 0.2284(4) 0.0314(15) Uani 1 1 d . . . . .
C3 C 0.5848(11) 0.7820(8) 0.1422(5) 0.0431(18) Uani 1 1 d . . . . .
H3 H 0.581277 0.855702 0.112388 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5441(13) 0.6468(9) 0.1000(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.512478 0.628890 0.041357 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5493(10) 0.5389(7) 0.1425(4) 0.0380(17) Uani 1 1 d . . . . .
H5 H 0.520593 0.446967 0.113073 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5971(9) 0.5647(7) 0.2292(4) 0.0292(14) Uani 1 1 d . . . . .
C7 C 0.6371(8) 0.7000(7) 0.2708(4) 0.0272(13) Uani 1 1 d . . . . .
H7 H 0.669439 0.718178 0.329427 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6190(8) 0.4537(7) 0.2761(4) 0.0266(13) Uani 1 1 d . . . . .
C9 C 1.0261(9) 0.3344(8) 0.2938(5) 0.0375(16) Uani 1 1 d . . . . .
H9 H 0.977012 0.313941 0.236181 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1940(9) 0.3929(8) 0.3198(5) 0.0376(16) Uani 1 1 d . . . . .
H10 H 1.259639 0.414594 0.280642 0.045 Uiso 1 1 calc R U . . .
C11 C 1.2697(9) 0.4210(7) 0.4036(5) 0.0351(16) Uani 1 1 d . . . . .
H11 H 1.386830 0.459294 0.422536 0.042 Uiso 1 1 calc R U . . .
C12 C 1.1680(8) 0.3910(7) 0.4594(4) 0.0302(14) Uani 1 1 d . . . . .
H12 H 1.214272 0.411003 0.517267 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9966(8) 0.3308(7) 0.4276(4) 0.0273(14) Uani 1 1 d . . . . .
C14 C 0.8779(7) 0.2934(6) 0.4821(4) 0.0240(13) Uani 1 1 d . . . . .
C15 C 0.9244(8) 0.3069(7) 0.5672(4) 0.0264(13) Uani 1 1 d . . . . .
H15 H 1.038076 0.341678 0.595199 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8010(8) 0.2685(7) 0.6114(4) 0.0266(13) Uani 1 1 d . . . . .
C17 C 0.6372(8) 0.2167(7) 0.5669(4) 0.0303(14) Uani 1 1 d . . . . .
H17 H 0.550726 0.189875 0.595080 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5993(8) 0.2039(6) 0.4823(4) 0.0277(14) Uani 1 1 d . . . . .
C19 C 0.4282(8) 0.1468(7) 0.4287(4) 0.0274(14) Uani 1 1 d . . . . .
C20 C 0.2866(9) 0.0998(7) 0.4591(5) 0.0354(16) Uani 1 1 d . . . . .
H20 H 0.295632 0.102170 0.516686 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1349(9) 0.0505(8) 0.4053(5) 0.0374(17) Uani 1 1 d . . . . .
H21 H 0.036751 0.015801 0.424475 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1269(9) 0.0521(8) 0.3224(5) 0.0419(18) Uani 1 1 d . . . . .
H22 H 0.022388 0.020782 0.283979 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2681(9) 0.0985(8) 0.2956(5) 0.0405(17) Uani 1 1 d . . . . .
H23 H 0.260306 0.097488 0.238190 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8463(8) 0.2828(7) 0.7030(4) 0.0311(14) Uani 1 1 d . . . . .
C25 C 0.9988(10) 0.3760(10) 0.7496(5) 0.049(2) Uani 1 1 d . . . . .
H25 H 1.076306 0.430949 0.722199 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0410(12) 0.3912(12) 0.8335(6) 0.063(3) Uani 1 1 d . . . . .
H26 H 1.145350 0.456927 0.864429 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9284(11) 0.3088(11) 0.8725(5) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.7766(10) 0.2136(10) 0.8284(5) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.700894 0.156310 0.855775 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7368(10) 0.2030(9) 0.7446(5) 0.0435(18) Uani 1 1 d . . . . .
H29 H 0.631072 0.139144 0.713933 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8731(15) 0.2765(15) 1.0117(6) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.756855 0.226712 0.994859 0.098 Uiso 1 1 calc R U . . .
C31 C 1.1124(15) 0.3732(18) 1.0805(7) 0.098(5) Uani 1 1 d . . . . .
H31 H 1.205559 0.406942 1.126375 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.009(5) 1_545 ?
Zn1 O3 1.985(5) . ?
Zn1 N1 2.169(6) . ?
Zn1 N2 2.081(5) . ?
Zn1 N3 2.195(6) . ?
O1 C1 1.268(8) . ?
O2 C1 1.244(8) . ?
O3 C8 1.277(8) . ?
O4 C8 1.249(8) . ?
N1 C9 1.353(9) . ?
N1 C13 1.336(9) . ?
N2 C14 1.337(8) . ?
N2 C18 1.334(8) . ?
N3 C19 1.335(9) . ?
N3 C23 1.360(9) . ?
N4 N5 1.336(12) . ?
N4 C27 1.431(10) . ?
N4 C30 1.331(13) . ?
N5 C31 1.342(14) . ?
N6 C30 1.318(15) . ?
N6 C31 1.324(16) . ?
C1 C2 1.509(9) . ?
C2 C3 1.396(10) . ?
C2 C7 1.393(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(10) . ?
C6 C7 1.392(9) . ?
C6 C8 1.487(9) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.361(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(9) . ?
C13 C14 1.499(8) . ?
C14 C15 1.385(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(9) . ?
C16 C17 1.388(9) . ?
C16 C24 1.490(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(10) . ?
C18 C19 1.489(9) . ?
C19 C20 1.393(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(11) . ?
C24 C29 1.382(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(13) . ?
C27 C28 1.376(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 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
O1 Zn1 N1 97.7(2) 1_545 . ?
O1 Zn1 N2 125.5(2) 1_545 . ?
O1 Zn1 N3 101.2(2) 1_545 . ?
O3 Zn1 O1 103.20(18) . 1_545 ?
O3 Zn1 N1 101.1(2) . . ?
O3 Zn1 N2 131.3(2) . . ?
O3 Zn1 N3 96.5(2) . . ?
N1 Zn1 N3 150.3(2) . . ?
N2 Zn1 N1 75.8(2) . . ?
N2 Zn1 N3 74.7(2) . . ?
C1 O1 Zn1 111.0(4) . 1_565 ?
C8 O3 Zn1 110.7(4) . . ?
C9 N1 Zn1 125.9(5) . . ?
C13 N1 Zn1 115.8(4) . . ?
C13 N1 C9 118.3(6) . . ?
C14 N2 Zn1 119.3(4) . . ?
C18 N2 Zn1 120.1(4) . . ?
C18 N2 C14 120.6(5) . . ?
C19 N3 Zn1 116.1(4) . . ?
C19 N3 C23 117.9(6) . . ?
C23 N3 Zn1 126.0(5) . . ?
N5 N4 C27 120.3(8) . . ?
C30 N4 N5 109.8(9) . . ?
C30 N4 C27 129.8(9) . . ?
N4 N5 C31 101.3(9) . . ?
C30 N6 C31 101.9(9) . . ?
O1 C1 C2 116.7(6) . . ?
O2 C1 O1 124.6(6) . . ?
O2 C1 C2 118.6(6) . . ?
C3 C2 C1 122.2(6) . . ?
C7 C2 C1 118.8(6) . . ?
C7 C2 C3 118.9(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C8 121.1(6) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 C8 119.8(6) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
O3 C8 C6 118.8(6) . . ?
O4 C8 O3 122.4(6) . . ?
O4 C8 C6 118.8(6) . . ?
N1 C9 H9 118.8 . . ?
N1 C9 C10 122.5(7) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(7) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(7) . . ?
C13 C12 H12 120.9 . . ?
N1 C13 C12 122.8(6) . . ?
N1 C13 C14 115.0(6) . . ?
C12 C13 C14 122.2(6) . . ?
N2 C14 C13 114.1(6) . . ?
N2 C14 C15 121.4(6) . . ?
C15 C14 C13 124.4(6) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C24 120.5(6) . . ?
C17 C16 C15 117.8(6) . . ?
C17 C16 C24 121.7(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 120.9(6) . . ?
N2 C18 C19 114.5(6) . . ?
C17 C18 C19 124.6(6) . . ?
N3 C19 C18 114.5(6) . . ?
N3 C19 C20 122.1(6) . . ?
C20 C19 C18 123.5(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(7) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120.0 . . ?
N3 C23 H23 118.9 . . ?
C22 C23 N3 122.1(7) . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C16 121.5(6) . . ?
C29 C24 C16 120.9(6) . . ?
C29 C24 C25 117.7(7) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(8) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.4(8) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 N4 119.4(8) . . ?
C28 C27 N4 119.3(8) . . ?
C28 C27 C26 121.3(7) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.7(7) . . ?
C28 C29 H29 119.1 . . ?
N4 C30 H30 124.5 . . ?
N6 C30 N4 111.1(11) . . ?
N6 C30 H30 124.5 . . ?
N5 C31 H31 122.1 . . ?
N6 C31 N5 115.8(11) . . ?
N6 C31 H31 122.1 . . ?

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
Zn1 O1 C1 O2 -2.7(8) 1_565 . . . ?
Zn1 O1 C1 C2 172.9(4) 1_565 . . . ?
Zn1 O3 C8 O4 -4.0(8) . . . . ?
Zn1 O3 C8 C6 175.8(5) . . . . ?
Zn1 N1 C9 C10 179.2(5) . . . . ?
Zn1 N1 C13 C12 -179.0(5) . . . . ?
Zn1 N1 C13 C14 0.1(7) . . . . ?
Zn1 N2 C14 C13 2.3(7) . . . . ?
Zn1 N2 C14 C15 -176.5(4) . . . . ?
Zn1 N2 C18 C17 177.5(5) . . . . ?
Zn1 N2 C18 C19 -1.7(7) . . . . ?
Zn1 N3 C19 C18 4.5(7) . . . . ?
Zn1 N3 C19 C20 -176.8(5) . . . . ?
Zn1 N3 C23 C22 176.6(6) . . . . ?
O1 C1 C2 C3 7.8(10) . . . . ?
O1 C1 C2 C7 -168.9(6) . . . . ?
O2 C1 C2 C3 -176.3(7) . . . . ?
O2 C1 C2 C7 7.0(10) . . . . ?
N1 C9 C10 C11 1.5(11) . . . . ?
N1 C13 C14 N2 -1.5(8) . . . . ?
N1 C13 C14 C15 177.3(6) . . . . ?
N2 C14 C15 C16 -1.5(9) . . . . ?
N2 C18 C19 N3 -2.0(8) . . . . ?
N2 C18 C19 C20 179.3(6) . . . . ?
N3 C19 C20 C21 0.6(10) . . . . ?
N4 N5 C31 N6 -2(2) . . . . ?
N4 C27 C28 C29 178.1(9) . . . . ?
N5 N4 C27 C26 -16.8(18) . . . . ?
N5 N4 C27 C28 164.0(11) . . . . ?
N5 N4 C30 N6 0.3(18) . . . . ?
C1 C2 C3 C4 -175.9(8) . . . . ?
C1 C2 C7 C6 176.1(6) . . . . ?
C2 C3 C4 C5 -0.3(15) . . . . ?
C3 C2 C7 C6 -0.7(11) . . . . ?
C3 C4 C5 C6 -0.5(14) . . . . ?
C4 C5 C6 C7 0.6(12) . . . . ?
C4 C5 C6 C8 -174.2(8) . . . . ?
C5 C6 C7 C2 0.0(11) . . . . ?
C5 C6 C8 O3 5.9(10) . . . . ?
C5 C6 C8 O4 -174.3(7) . . . . ?
C7 C2 C3 C4 0.9(12) . . . . ?
C7 C6 C8 O3 -168.9(6) . . . . ?
C7 C6 C8 O4 10.9(10) . . . . ?
C8 C6 C7 C2 174.9(6) . . . . ?
C9 N1 C13 C12 1.4(10) . . . . ?
C9 N1 C13 C14 -179.5(6) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C10 C11 C12 C13 1.8(10) . . . . ?
C11 C12 C13 N1 -1.7(10) . . . . ?
C11 C12 C13 C14 179.2(6) . . . . ?
C12 C13 C14 N2 177.6(6) . . . . ?
C12 C13 C14 C15 -3.6(10) . . . . ?
C13 N1 C9 C10 -1.3(10) . . . . ?
C13 C14 C15 C16 179.8(6) . . . . ?
C14 N2 C18 C17 -0.1(9) . . . . ?
C14 N2 C18 C19 -179.3(5) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C14 C15 C16 C24 -179.4(6) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C15 C16 C24 C25 23.2(10) . . . . ?
C15 C16 C24 C29 -156.8(7) . . . . ?
C16 C17 C18 N2 -0.5(10) . . . . ?
C16 C17 C18 C19 178.6(6) . . . . ?
C16 C24 C25 C26 179.3(9) . . . . ?
C16 C24 C29 C28 179.3(8) . . . . ?
C17 C16 C24 C25 -157.1(7) . . . . ?
C17 C16 C24 C29 22.9(10) . . . . ?
C17 C18 C19 N3 178.9(6) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C18 N2 C14 C13 179.9(5) . . . . ?
C18 N2 C14 C15 1.1(9) . . . . ?
C18 C19 C20 C21 179.3(6) . . . . ?
C19 N3 C23 C22 0.0(11) . . . . ?
C19 C20 C21 C22 -1.6(11) . . . . ?
C20 C21 C22 C23 1.8(11) . . . . ?
C21 C22 C23 N3 -1.0(12) . . . . ?
C23 N3 C19 C18 -178.6(6) . . . . ?
C23 N3 C19 C20 0.2(10) . . . . ?
C24 C16 C17 C18 -179.6(6) . . . . ?
C24 C25 C26 C27 1.2(16) . . . . ?
C25 C24 C29 C28 -0.6(13) . . . . ?
C25 C26 C27 N4 -179.4(10) . . . . ?
C25 C26 C27 C28 -0.2(16) . . . . ?
C26 C27 C28 C29 -1.1(15) . . . . ?
C27 N4 N5 C31 -176.6(12) . . . . ?
C27 N4 C30 N6 177.2(13) . . . . ?
C27 C28 C29 C24 1.6(14) . . . . ?
C29 C24 C25 C26 -0.8(14) . . . . ?
C30 N4 N5 C31 0.7(17) . . . . ?
C30 N4 C27 C26 166.5(13) . . . . ?
C30 N4 C27 C28 -13(2) . . . . ?
C30 N6 C31 N5 2(2) . . . . ?
C31 N6 C30 N4 -1.2(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 56 electrons were 
found in a volume of 186Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
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 -0.925 0.000 0.000 186.0 56.3 '6 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.788(4)
2 0.212(4)
####################################################################### 
# 
# 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_crystal_3
_database_code_depnum_ccdc_archive 'CCDC 2314994'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H22 Cd N8 O8'
_chemical_formula_sum            'C43 H40 Cd N10 O12'
_chemical_formula_weight         1001.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1061 3.6794 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   18.1361(9)
_cell_length_b                   18.1361(9)
_cell_length_c                   26.421(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8690.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.88
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0951 after correction.
The Ratio of minimum to maximum transmission is 0.7973.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            82863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.957
_diffrn_reflns_theta_min         2.571
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7109
_reflns_number_total             7974
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.058(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.034
_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)+(0.0471P)²+1.4871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.942(9)
 0.058(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C29(H29), C30(H30), C33(H33), C35(H35), C36(H36)
;
_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
Cd1 Cd 0.21315(2) 0.43792(2) 0.41397(2) 0.03357(10) Uani 1 1 d . . . . .
O1 O 0.16483(18) 0.46521(18) 0.49022(11) 0.0406(8) Uani 1 1 d . . . . .
O2 O 0.08106(18) 0.39142(19) 0.45563(11) 0.0417(8) Uani 1 1 d . . . . .
O3 O -0.1283(3) 0.3164(3) 0.5610(2) 0.101(2) Uani 1 1 d . . . . .
O4 O -0.1639(2) 0.3883(3) 0.62068(16) 0.0762(14) Uani 1 1 d . . . . .
O5 O -0.0256(2) 0.3099(2) 0.67754(15) 0.0618(11) Uani 1 1 d . . . . .
O6 O 0.0070(3) 0.3202(3) 0.75603(17) 0.101(2) Uani 1 1 d . . . . .
O7 O -0.1941(2) 0.5822(2) 0.82521(12) 0.0503(9) Uani 1 1 d . . . . .
O8 O -0.1445(2) 0.4836(2) 0.85953(11) 0.0487(9) Uani 1 1 d . . . . .
N1 N 0.2276(2) 0.3089(2) 0.42328(14) 0.0364(9) Uani 1 1 d . . . . .
N2 N 0.3371(2) 0.4080(2) 0.42777(13) 0.0346(9) Uani 1 1 d . . . . .
N3 N 0.2900(2) 0.5461(2) 0.41565(15) 0.0407(9) Uani 1 1 d . . . . .
N4 N 0.7889(2) 0.2861(2) 0.44279(14) 0.0434(9) Uani 1 1 d . . . . .
N5 N 0.8440(3) 0.3350(3) 0.43611(17) 0.0544(12) Uani 1 1 d . . . . .
N6 N 0.8888(2) 0.2187(3) 0.44213(18) 0.0592(12) Uani 1 1 d . . . . .
N7 N -0.1188(2) 0.3689(3) 0.59051(18) 0.0568(12) Uani 1 1 d . . . . .
N8 N -0.0241(3) 0.3431(3) 0.71774(18) 0.0585(13) Uani 1 1 d . . . . .
C1 C 0.1705(3) 0.2616(3) 0.42364(19) 0.0430(12) Uani 1 1 d . . . . .
H1 H 0.122476 0.280546 0.417537 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1779(3) 0.1877(3) 0.4323(2) 0.0499(13) Uani 1 1 d . . . . .
H2 H 0.136266 0.155891 0.432725 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2491(3) 0.1608(3) 0.4406(2) 0.0547(15) Uani 1 1 d . . . . .
H3 H 0.257015 0.109707 0.446380 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3070(3) 0.2084(3) 0.44020(19) 0.0467(12) Uani 1 1 d . . . . .
H4 H 0.355450 0.190480 0.446134 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2961(2) 0.2824(3) 0.43133(15) 0.0332(10) Uani 1 1 d . . . . .
C6 C 0.3572(3) 0.3373(3) 0.43190(17) 0.0356(11) Uani 1 1 d . . . . .
C7 C 0.4304(3) 0.3163(3) 0.43647(18) 0.0392(11) Uani 1 1 d . . . . .
H7 H 0.442846 0.265545 0.439184 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4855(3) 0.3696(3) 0.43709(19) 0.0403(11) Uani 1 1 d . . . . .
C9 C 0.4633(3) 0.4436(3) 0.43438(18) 0.0430(12) Uani 1 1 d . . . . .
H9 H 0.499060 0.481784 0.435686 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3893(3) 0.4609(3) 0.42979(18) 0.0389(12) Uani 1 1 d . . . . .
C11 C 0.3611(3) 0.5374(3) 0.42707(19) 0.0420(12) Uani 1 1 d . . . . .
C12 C 0.4079(4) 0.5974(3) 0.4358(3) 0.0655(17) Uani 1 1 d . . . . .
H12 H 0.458488 0.590018 0.443624 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3783(4) 0.6680(3) 0.4329(3) 0.0707(19) Uani 1 1 d . . . . .
H13 H 0.408086 0.710097 0.439319 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3047(3) 0.6756(3) 0.4204(2) 0.0582(15) Uani 1 1 d . . . . .
H14 H 0.283521 0.723210 0.416845 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2628(3) 0.6140(3) 0.4131(2) 0.0499(12) Uani 1 1 d . . . . .
H15 H 0.211856 0.620008 0.405940 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5644(3) 0.3489(3) 0.44085(18) 0.0412(11) Uani 1 1 d . . . . .
C17 C 0.5858(3) 0.2786(3) 0.45375(19) 0.0425(12) Uani 1 1 d . . . . .
H17 H 0.549034 0.243324 0.461989 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6589(3) 0.2576(3) 0.45516(19) 0.0411(12) Uani 1 1 d . . . . .
H18 H 0.671837 0.208355 0.463533 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7127(3) 0.3081(3) 0.44444(17) 0.0404(11) Uani 1 1 d . . . . .
C20 C 0.6939(3) 0.3804(3) 0.4318(2) 0.0526(14) Uani 1 1 d . . . . .
H20 H 0.731151 0.415823 0.424746 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6209(3) 0.3996(3) 0.4298(2) 0.0584(15) Uani 1 1 d . . . . .
H21 H 0.608004 0.448559 0.420578 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8170(3) 0.2181(4) 0.4455(2) 0.0586(15) Uani 1 1 d . . . . .
H22 H 0.788291 0.174610 0.449307 0.070 Uiso 1 1 calc R U . . .
C23 C 0.9029(3) 0.2928(4) 0.4359(2) 0.0550(15) Uani 1 1 d . . . . .
H23 H 0.951301 0.311892 0.431861 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1045(2) 0.4296(3) 0.49097(16) 0.0329(10) Uani 1 1 d . . . . .
C25 C 0.0599(2) 0.4352(2) 0.53882(14) 0.0322(9) Uani 1 1 d . . . . .
C26 C -0.0081(3) 0.3996(3) 0.54336(17) 0.0399(11) Uani 1 1 d . . . . .
H26 H -0.026670 0.370684 0.516202 0.048 Uiso 1 1 calc R U . . .
C27 C -0.0481(2) 0.4065(3) 0.58744(17) 0.0382(10) Uani 1 1 d . . . . .
C28 C -0.0236(2) 0.4463(3) 0.62904(16) 0.0337(10) Uani 1 1 d . . . . .
C29 C 0.0439(2) 0.4812(3) 0.62329(17) 0.0377(11) Uani 1 1 d . . . . .
H29 H 0.062638 0.509988 0.650426 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0847(3) 0.4754(3) 0.57961(17) 0.0365(10) Uani 1 1 d . . . . .
H30 H 0.131011 0.499657 0.577535 0.044 Uiso 1 1 calc R U . . .
C31 C -0.0637(3) 0.4598(2) 0.67797(16) 0.0339(10) Uani 1 1 d . . . . .
C32 C -0.0598(3) 0.4154(3) 0.72032(17) 0.0413(11) Uani 1 1 d . . . . .
C33 C -0.0889(3) 0.4347(3) 0.76644(16) 0.0418(11) Uani 1 1 d . . . . .
H33 H -0.084659 0.402269 0.794522 0.050 Uiso 1 1 calc R U . . .
C34 C -0.1245(3) 0.5019(3) 0.77170(16) 0.0346(10) Uani 1 1 d . . . . .
C35 C -0.1286(3) 0.5476(3) 0.73053(18) 0.0439(12) Uani 1 1 d . . . . .
H35 H -0.153005 0.593681 0.733674 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0981(3) 0.5281(3) 0.68459(18) 0.0463(13) Uani 1 1 d . . . . .
H36 H -0.100598 0.561599 0.657010 0.056 Uiso 1 1 calc R U . . .
C37 C -0.1572(3) 0.5245(3) 0.82216(17) 0.0394(12) 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
Cd1 O1 2.252(3) . ?
Cd1 O7 2.398(3) 2_564 ?
Cd1 O8 2.376(3) 2_564 ?
Cd1 N1 2.367(4) . ?
Cd1 N2 2.342(4) . ?
Cd1 N3 2.407(4) . ?
O1 C24 1.270(5) . ?
O2 C24 1.238(5) . ?
O3 N7 1.242(6) . ?
O4 N7 1.195(5) . ?
O5 N8 1.221(6) . ?
O6 N8 1.231(6) . ?
O7 C37 1.246(6) . ?
O8 C37 1.256(6) . ?
N1 C1 1.345(6) . ?
N1 C5 1.349(6) . ?
N2 C6 1.337(6) . ?
N2 C10 1.348(6) . ?
N3 C11 1.333(7) . ?
N3 C15 1.329(6) . ?
N4 N5 1.348(6) . ?
N4 C19 1.438(7) . ?
N4 C22 1.338(8) . ?
N5 C23 1.314(7) . ?
N6 C22 1.305(7) . ?
N6 C23 1.378(8) . ?
N7 C27 1.455(6) . ?
N8 C32 1.465(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(7) . ?
C5 C6 1.489(7) . ?
C6 C7 1.387(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(7) . ?
C8 C9 1.402(7) . ?
C8 C16 1.482(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 C11 1.482(7) . ?
C11 C12 1.399(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(7) . ?
C16 C21 1.407(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(7) . ?
C19 C20 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.505(6) . ?
C25 C26 1.398(7) . ?
C25 C30 1.376(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(6) . ?
C27 C28 1.387(6) . ?
C28 C29 1.387(6) . ?
C28 C31 1.503(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 C36 1.398(7) . ?
C32 C33 1.373(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C34 C35 1.369(7) . ?
C34 C37 1.516(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 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
O1 Cd1 O7 148.45(13) . 2_564 ?
O1 Cd1 O8 101.89(11) . 2_564 ?
O1 Cd1 N1 99.63(12) . . ?
O1 Cd1 N2 106.57(12) . . ?
O1 Cd1 N3 91.71(12) . . ?
O7 Cd1 N3 103.02(13) 2_564 . ?
O8 Cd1 O7 54.82(12) 2_564 2_564 ?
O8 Cd1 N3 79.98(13) 2_564 . ?
N1 Cd1 O7 88.12(12) . 2_564 ?
N1 Cd1 O8 135.51(13) . 2_564 ?
N1 Cd1 N3 137.68(14) . . ?
N2 Cd1 O7 104.79(13) . 2_564 ?
N2 Cd1 O8 137.40(12) . 2_564 ?
N2 Cd1 N1 69.41(13) . . ?
N2 Cd1 N3 68.28(13) . . ?
C24 O1 Cd1 103.7(3) . . ?
C37 O7 Cd1 90.7(3) . 2_565 ?
C37 O8 Cd1 91.5(3) . 2_565 ?
C1 N1 Cd1 123.1(3) . . ?
C1 N1 C5 118.7(4) . . ?
C5 N1 Cd1 118.1(3) . . ?
C6 N2 Cd1 119.7(3) . . ?
C6 N2 C10 119.2(4) . . ?
C10 N2 Cd1 121.0(3) . . ?
C11 N3 Cd1 117.9(3) . . ?
C15 N3 Cd1 122.7(3) . . ?
C15 N3 C11 118.6(4) . . ?
N5 N4 C19 122.3(4) . . ?
C22 N4 N5 109.3(4) . . ?
C22 N4 C19 128.4(4) . . ?
C23 N5 N4 102.7(5) . . ?
C22 N6 C23 101.6(5) . . ?
O3 N7 C27 116.5(4) . . ?
O4 N7 O3 123.3(5) . . ?
O4 N7 C27 120.2(5) . . ?
O5 N8 O6 124.0(5) . . ?
O5 N8 C32 118.2(4) . . ?
O6 N8 C32 117.8(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(5) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.3(5) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 122.9(4) . . ?
N2 C6 C5 116.0(4) . . ?
N2 C6 C7 122.1(4) . . ?
C7 C6 C5 121.9(4) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 117.2(5) . . ?
C7 C8 C16 121.2(5) . . ?
C9 C8 C16 121.5(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.5(5) . . ?
N2 C10 C11 115.0(4) . . ?
C9 C10 C11 123.5(5) . . ?
N3 C11 C10 117.1(4) . . ?
N3 C11 C12 122.2(5) . . ?
C12 C11 C10 120.7(5) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(6) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.5(6) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 123.1(5) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C17 C16 C8 121.6(4) . . ?
C17 C16 C21 116.8(5) . . ?
C21 C16 C8 121.5(5) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.3(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 N4 120.4(4) . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 N4 119.2(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.6 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
N4 C22 H22 124.2 . . ?
N6 C22 N4 111.6(6) . . ?
N6 C22 H22 124.2 . . ?
N5 C23 N6 114.7(5) . . ?
N5 C23 H23 122.7 . . ?
N6 C23 H23 122.7 . . ?
O1 C24 C25 116.2(4) . . ?
O2 C24 O1 124.7(4) . . ?
O2 C24 C25 119.1(4) . . ?
C26 C25 C24 121.0(4) . . ?
C30 C25 C24 121.2(4) . . ?
C30 C25 C26 117.8(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 N7 117.9(4) . . ?
C26 C27 C28 123.3(4) . . ?
C28 C27 N7 118.8(4) . . ?
C27 C28 C31 127.7(4) . . ?
C29 C28 C27 115.6(4) . . ?
C29 C28 C31 116.5(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(4) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.5(4) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C28 125.2(4) . . ?
C32 C31 C36 116.0(4) . . ?
C36 C31 C28 117.9(4) . . ?
C31 C32 N8 120.5(4) . . ?
C33 C32 N8 116.1(4) . . ?
C33 C32 C31 123.4(4) . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(4) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C37 120.5(4) . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 C37 120.9(4) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(5) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(5) . . ?
C35 C36 H36 119.5 . . ?
O7 C37 Cd1 62.0(2) . 2_565 ?
O7 C37 O8 122.9(4) . . ?
O7 C37 C34 119.6(4) . . ?
O8 C37 Cd1 61.0(2) . 2_565 ?
O8 C37 C34 117.4(4) . . ?
C34 C37 Cd1 178.3(4) . 2_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C24 O2 -1.6(5) . . . . ?
Cd1 O1 C24 C25 178.3(3) . . . . ?
Cd1 O7 C37 O8 -0.5(5) 2_565 . . . ?
Cd1 O7 C37 C34 -179.5(4) 2_565 . . . ?
Cd1 O8 C37 O7 0.5(5) 2_565 . . . ?
Cd1 O8 C37 C34 179.5(4) 2_565 . . . ?
Cd1 N1 C1 C2 -175.5(4) . . . . ?
Cd1 N1 C5 C4 175.8(3) . . . . ?
Cd1 N1 C5 C6 -2.0(5) . . . . ?
Cd1 N2 C6 C5 -4.7(5) . . . . ?
Cd1 N2 C6 C7 175.3(3) . . . . ?
Cd1 N2 C10 C9 -175.4(4) . . . . ?
Cd1 N2 C10 C11 5.0(6) . . . . ?
Cd1 N3 C11 C10 9.4(6) . . . . ?
Cd1 N3 C11 C12 -171.0(4) . . . . ?
Cd1 N3 C15 C14 171.5(4) . . . . ?
O1 C24 C25 C26 178.6(4) . . . . ?
O1 C24 C25 C30 -1.6(6) . . . . ?
O2 C24 C25 C26 -1.5(6) . . . . ?
O2 C24 C25 C30 178.2(4) . . . . ?
O3 N7 C27 C26 21.4(8) . . . . ?
O3 N7 C27 C28 -157.5(6) . . . . ?
O4 N7 C27 C26 -159.5(5) . . . . ?
O4 N7 C27 C28 21.7(8) . . . . ?
O5 N8 C32 C31 -30.0(8) . . . . ?
O5 N8 C32 C33 149.4(5) . . . . ?
O6 N8 C32 C31 148.4(6) . . . . ?
O6 N8 C32 C33 -32.2(8) . . . . ?
N1 C1 C2 C3 -0.8(8) . . . . ?
N1 C5 C6 N2 4.4(6) . . . . ?
N1 C5 C6 C7 -175.7(4) . . . . ?
N2 C6 C7 C8 0.3(7) . . . . ?
N2 C10 C11 N3 -9.5(7) . . . . ?
N2 C10 C11 C12 171.0(5) . . . . ?
N3 C11 C12 C13 0.6(9) . . . . ?
N4 N5 C23 N6 0.1(6) . . . . ?
N4 C19 C20 C21 175.2(5) . . . . ?
N5 N4 C19 C18 -174.9(5) . . . . ?
N5 N4 C19 C20 9.1(7) . . . . ?
N5 N4 C22 N6 1.5(6) . . . . ?
N7 C27 C28 C29 -179.5(5) . . . . ?
N7 C27 C28 C31 -3.8(8) . . . . ?
N8 C32 C33 C34 -179.1(5) . . . . ?
C1 N1 C5 C4 -0.6(6) . . . . ?
C1 N1 C5 C6 -178.4(4) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 N1 0.6(7) . . . . ?
C3 C4 C5 C6 178.3(5) . . . . ?
C4 C5 C6 N2 -173.4(4) . . . . ?
C4 C5 C6 C7 6.6(7) . . . . ?
C5 N1 C1 C2 0.8(7) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C6 N2 C10 C9 2.1(7) . . . . ?
C6 N2 C10 C11 -177.5(4) . . . . ?
C6 C7 C8 C9 1.7(7) . . . . ?
C6 C7 C8 C16 -178.7(4) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
C7 C8 C16 C17 -13.0(8) . . . . ?
C7 C8 C16 C21 164.9(5) . . . . ?
C8 C9 C10 N2 -0.1(8) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C8 C16 C17 C18 177.0(5) . . . . ?
C8 C16 C21 C20 -178.2(5) . . . . ?
C9 C8 C16 C17 166.6(5) . . . . ?
C9 C8 C16 C21 -15.5(8) . . . . ?
C9 C10 C11 N3 170.9(5) . . . . ?
C9 C10 C11 C12 -8.7(8) . . . . ?
C10 N2 C6 C5 177.7(4) . . . . ?
C10 N2 C6 C7 -2.2(7) . . . . ?
C10 C11 C12 C13 -179.9(5) . . . . ?
C11 N3 C15 C14 1.8(8) . . . . ?
C11 C12 C13 C14 -1.4(10) . . . . ?
C12 C13 C14 C15 2.3(10) . . . . ?
C13 C14 C15 N3 -2.6(10) . . . . ?
C15 N3 C11 C10 179.7(5) . . . . ?
C15 N3 C11 C12 -0.8(8) . . . . ?
C16 C8 C9 C10 178.6(5) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C17 C16 C21 C20 -0.2(8) . . . . ?
C17 C18 C19 N4 -176.3(4) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
C19 N4 N5 C23 -178.8(4) . . . . ?
C19 N4 C22 N6 179.2(5) . . . . ?
C19 C20 C21 C16 1.1(9) . . . . ?
C21 C16 C17 C18 -1.0(8) . . . . ?
C22 N4 N5 C23 -0.9(6) . . . . ?
C22 N4 C19 C18 7.6(8) . . . . ?
C22 N4 C19 C20 -168.3(5) . . . . ?
C22 N6 C23 N5 0.8(7) . . . . ?
C23 N6 C22 N4 -1.4(6) . . . . ?
C24 C25 C26 C27 -179.2(4) . . . . ?
C24 C25 C30 C29 179.6(4) . . . . ?
C25 C26 C27 N7 179.6(5) . . . . ?
C25 C26 C27 C28 -1.6(8) . . . . ?
C26 C25 C30 C29 -0.7(7) . . . . ?
C26 C27 C28 C29 1.7(7) . . . . ?
C26 C27 C28 C31 177.4(5) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C27 C28 C31 C32 90.2(7) . . . . ?
C27 C28 C31 C36 -100.7(6) . . . . ?
C28 C29 C30 C25 0.9(8) . . . . ?
C28 C31 C32 N8 -10.0(8) . . . . ?
C28 C31 C32 C33 170.7(5) . . . . ?
C28 C31 C36 C35 -172.5(5) . . . . ?
C29 C28 C31 C32 -94.1(6) . . . . ?
C29 C28 C31 C36 75.0(6) . . . . ?
C30 C25 C26 C27 1.0(7) . . . . ?
C31 C28 C29 C30 -177.6(4) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C31 C36 C35 -2.4(8) . . . . ?
C32 C33 C34 C35 -0.9(7) . . . . ?
C32 C33 C34 C37 179.9(5) . . . . ?
C33 C34 C35 C36 -0.2(8) . . . . ?
C33 C34 C37 O7 -174.2(5) . . . . ?
C33 C34 C37 O8 6.7(7) . . . . ?
C34 C35 C36 C31 1.9(8) . . . . ?
C35 C34 C37 O7 6.6(7) . . . . ?
C35 C34 C37 O8 -172.5(5) . . . . ?
C36 C31 C32 N8 -179.3(5) . . . . ?
C36 C31 C32 C33 1.4(8) . . . . ?
C37 C34 C35 C36 179.1(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 800 electrons were 
found in a volume of 2823Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C3H7NO], 2[H2O] per Asymmetric Unit 
which account for 800 electrons 
per unit cell.
;
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 0.149 -0.498 -0.751 2822.9 799.6 '16 DMF,16 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.942(9)
2 0.058(9)

#==END

