# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_4
_database_code_depnum_ccdc_archive 'CCDC 2168772'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 Cd N6 O4'
_chemical_formula_sum            'C38 H38 Cd N6 O4'
_chemical_formula_weight         755.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   16.7798(6)
_cell_length_b                   16.7798(6)
_cell_length_c                   28.3067(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6902.3(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9382
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76624
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.401
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9030
_reflns_number_gt                6403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Since the lattice solvent molecules in 4 are highly disordered, 
the contribution of solvent electron density was removed by the SQUEEZE 
routine in PLATON. According to the TGA, the compound 4 may contains 2.5DMF 
and three water molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2236 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.035(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9030
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.78094(3) -0.35547(3) 0.08302(2) 0.05481(15) Uani 1 1 d . . . . .
O1 O -0.8880(3) -0.3778(3) 0.13974(14) 0.0677(12) Uani 1 1 d . . . . .
O2 O -0.7566(3) -0.3472(3) 0.17243(14) 0.0732(12) Uani 1 1 d . . . . .
O3 O -0.8966(3) -0.3923(4) 0.02720(15) 0.0810(15) Uani 1 1 d . . . . .
O4 O -0.7664(4) -0.3706(3) -0.00231(14) 0.0749(13) Uani 1 1 d . . . . .
N1 N -0.8360(4) -0.5153(4) 0.0885(2) 0.0747(16) Uani 1 1 d . . . . .
N2 N -0.8567(4) -0.8229(4) 0.0826(3) 0.088(2) Uani 1 1 d . . . . .
N3 N -0.7422(5) -0.9035(4) 0.0914(3) 0.108(3) Uani 1 1 d . . . . .
N4 N -0.7385(4) -1.1991(4) 0.0773(2) 0.0692(16) Uani 1 1 d . . . . .
N5 N -0.6242(4) -0.3114(4) 0.0814(2) 0.0634(14) Uani 1 1 d . . . . .
N6 N -0.3105(5) -0.2337(5) 0.0312(4) 0.137(4) Uani 1 1 d . . . . .
C1 C -0.8056(5) -0.5552(6) 0.0604(3) 0.082(2) Uani 1 1 d . . . . .
H1A H -0.7613 -0.5185 0.0373 0.098 Uiso 1 1 calc R U . . .
C2 C -0.8340(7) -0.6480(6) 0.0621(3) 0.095(3) Uani 1 1 d . . . . .
H2A H -0.8097 -0.6725 0.0398 0.114 Uiso 1 1 calc R U . . .
C3 C -0.8933(6) -0.7032(5) 0.0934(3) 0.087(2) Uani 1 1 d . . . . .
C4 C -0.9318(7) -0.6609(7) 0.1226(4) 0.113(3) Uani 1 1 d . . . . .
H4A H -0.9793 -0.6969 0.1445 0.135 Uiso 1 1 calc R U . . .
C5 C -0.9005(8) -0.5700(6) 0.1188(3) 0.119(4) Uani 1 1 d . . . . .
H5A H -0.9262 -0.5435 0.1390 0.143 Uiso 1 1 calc R U . . .
C6 C -0.9280(6) -0.8047(6) 0.0958(4) 0.109(3) Uani 1 1 d . . . . .
H6A H -0.9488 -0.8272 0.1283 0.131 Uiso 1 1 calc R U . . .
H6B H -0.9812 -0.8377 0.0743 0.131 Uiso 1 1 calc R U . . .
C7 C -0.7871(8) -0.7932(6) 0.1172(3) 0.108(3) Uani 1 1 d . . . . .
H7A H -0.8128 -0.8305 0.1462 0.129 Uiso 1 1 calc R U . . .
H7B H -0.7656 -0.7281 0.1253 0.129 Uiso 1 1 calc R U . . .
C8 C -0.8932(6) -0.9227(5) 0.0755(4) 0.107(3) Uani 1 1 d . . . . .
H8A H -0.9446 -0.9476 0.0526 0.128 Uiso 1 1 calc R U . . .
H8B H -0.9163 -0.9560 0.1058 0.128 Uiso 1 1 calc R U . . .
C9 C -0.8145(5) -0.9347(5) 0.0569(3) 0.096(3) Uani 1 1 d . . . . .
H9A H -0.8376 -1.0004 0.0496 0.115 Uiso 1 1 calc R U . . .
H9B H -0.7901 -0.8990 0.0274 0.115 Uiso 1 1 calc R U . . .
C10 C -0.7073(6) -0.8019(5) 0.1002(4) 0.108(3) Uani 1 1 d . . . . .
H10A H -0.6579 -0.7777 0.1243 0.130 Uiso 1 1 calc R U . . .
H10B H -0.6822 -0.7664 0.0707 0.130 Uiso 1 1 calc R U . . .
C11 C -0.6680(6) -0.9162(5) 0.0743(4) 0.111(3) Uani 1 1 d . . . . .
H11A H -0.6126 -0.8798 0.0939 0.133 Uiso 1 1 calc R U . . .
H11B H -0.6529 -0.8935 0.0414 0.133 Uiso 1 1 calc R U . . .
C12 C -0.6941(5) -1.0156(6) 0.0758(3) 0.081(2) Uani 1 1 d . . . . .
C13 C -0.6682(6) -1.0528(6) 0.0424(4) 0.120(4) Uani 1 1 d . . . . .
H13A H -0.6312 -1.0143 0.0174 0.144 Uiso 1 1 calc R U . . .
C14 C -0.6920(7) -1.1443(7) 0.0418(4) 0.113(3) Uani 1 1 d . . . . .
H14A H -0.6748 -1.1681 0.0157 0.135 Uiso 1 1 calc R U . . .
C15 C -0.7625(7) -1.1634(6) 0.1092(3) 0.097(3) Uani 1 1 d . . . . .
H15A H -0.7949 -1.2003 0.1356 0.116 Uiso 1 1 calc R U . . .
C16 C -0.7442(9) -1.0727(7) 0.1081(4) 0.117(4) Uani 1 1 d . . . . .
H16A H -0.7697 -1.0524 0.1320 0.140 Uiso 1 1 calc R U . . .
C17 C -0.5748(5) -0.2715(4) 0.0431(3) 0.0730(19) Uani 1 1 d . . . . .
H17A H -0.6057 -0.2666 0.0161 0.088 Uiso 1 1 calc R U . . .
C18 C -0.4824(6) -0.2370(6) 0.0403(4) 0.096(3) Uani 1 1 d . . . . .
H18A H -0.4494 -0.2079 0.0123 0.115 Uiso 1 1 calc R U . . .
C19 C -0.4379(6) -0.2456(6) 0.0796(5) 0.097(3) Uani 1 1 d . . . . .
C20 C -0.4897(7) -0.2882(7) 0.1188(4) 0.101(3) Uani 1 1 d . . . . .
H20A H -0.4619 -0.2974 0.1459 0.121 Uiso 1 1 calc R U . . .
C21 C -0.5807(5) -0.3170(5) 0.1184(3) 0.075(2) Uani 1 1 d . . . . .
H21A H -0.6149 -0.3427 0.1466 0.090 Uiso 1 1 calc R U . . .
C22 C -0.3322(6) -0.2111(8) 0.0777(5) 0.161(6) Uani 1 1 d . . . . .
H22A H -0.2966 -0.1438 0.0828 0.193 Uiso 1 1 calc R U . . .
H22B H -0.3156 -0.2413 0.1028 0.193 Uiso 1 1 calc R U . . .
C23 C -0.2069(6) -0.1875(7) 0.0248(5) 0.205(8) Uani 1 1 d . . . . .
H23A H -0.1784 -0.1203 0.0297 0.246 Uiso 1 1 calc R U . . .
H23B H -0.1806 -0.2119 0.0482 0.246 Uiso 1 1 calc R U . . .
C24 C -0.3514(5) -0.3311(6) 0.0246(3) 0.103(3) Uani 1 1 d . . . . .
H24A H -0.4188 -0.3612 0.0293 0.124 Uiso 1 1 calc R U . . .
H24B H -0.3264 -0.3564 0.0483 0.124 Uiso 1 1 calc R U . . .
C25 C -0.8392(5) -0.3709(4) 0.1753(2) 0.0621(17) Uani 1 1 d . . . . .
C26 C -0.8860(4) -0.3955(4) 0.2221(2) 0.0561(16) Uani 1 1 d . . . . .
C27 C -0.9804(5) -0.4326(4) 0.2259(2) 0.0576(16) Uani 1 1 d . . . . .
H27A H -1.0160 -0.4447 0.1979 0.069 Uiso 1 1 calc R U . . .
C28 C -1.0235(4) -0.4521(4) 0.2685(2) 0.0531(15) Uani 1 1 d . . . . .
H28A H -1.0879 -0.4748 0.2695 0.064 Uiso 1 1 calc R U . . .
C29 C -0.9767(4) -0.4402(4) 0.31006(19) 0.0494(14) Uani 1 1 d . . . . .
C30 C -0.8823(4) -0.4052(4) 0.3066(2) 0.0593(16) Uani 1 1 d . . . . .
H30A H -0.8476 -0.3944 0.3347 0.071 Uiso 1 1 calc R U . . .
C31 C -0.8373(5) -0.3857(5) 0.2640(2) 0.0653(17) Uani 1 1 d . . . . .
H31A H -0.7734 -0.3656 0.2629 0.078 Uiso 1 1 calc R U . . .
C32 C -0.8508(5) -0.3922(5) -0.0066(2) 0.0666(18) Uani 1 1 d . . . . .
C33 C -0.8938(4) -0.4172(5) -0.0544(2) 0.0570(16) Uani 1 1 d . . . . .
C34 C -0.9846(5) -0.4388(5) -0.0599(2) 0.068(2) Uani 1 1 d . . . . .
H34A H -1.0190 -0.4392 -0.0331 0.082 Uiso 1 1 calc R U . . .
C35 C -1.0251(4) -0.4595(5) -0.1034(2) 0.0683(19) Uani 1 1 d . . . . .
H35A H -1.0868 -0.4726 -0.1066 0.082 Uiso 1 1 calc R U . . .
C36 C -0.9774(4) -0.4617(4) -0.14307(19) 0.0518(14) Uani 1 1 d . . . . .
C37 C -0.8850(4) -0.4394(4) -0.1378(2) 0.0575(16) Uani 1 1 d . . . . .
H37A H -0.8512 -0.4395 -0.1647 0.069 Uiso 1 1 calc R U . . .
C38 C -0.8424(5) -0.4172(4) -0.0937(2) 0.0596(17) Uani 1 1 d . . . . .
H38A H -0.7802 -0.4024 -0.0902 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.296(4) . ?
Cd1 O3 2.333(4) . ?
Cd1 N5 2.350(6) . ?
Cd1 N4 2.357(6) 1_565 ?
Cd1 N1 2.365(6) . ?
Cd1 O4 2.454(4) . ?
Cd1 O2 2.556(4) . ?
Cd1 C32 2.732(6) . ?
Cd1 C25 2.755(6) . ?
O1 C25 1.265(8) . ?
O2 C25 1.239(8) . ?
O3 C32 1.225(8) . ?
O4 C32 1.281(8) . ?
N1 C1 1.296(8) . ?
N1 C5 1.325(10) . ?
N2 C7 1.411(10) . ?
N2 C6 1.425(10) . ?
N2 C8 1.481(9) . ?
N3 C9 1.438(10) . ?
N3 C11 1.447(11) . ?
N3 C10 1.522(9) . ?
N4 C15 1.255(9) . ?
N4 C14 1.323(9) . ?
N4 Cd1 2.357(6) 1_545 ?
N5 C21 1.307(8) . ?
N5 C17 1.325(8) . ?
N6 C24 1.434(10) . ?
N6 C22 1.463(12) . ?
N6 C23 1.520(11) . ?
C1 C2 1.383(11) . ?
C2 C3 1.307(11) . ?
C3 C4 1.437(12) . ?
C3 C6 1.501(11) . ?
C4 C5 1.346(12) . ?
C7 C10 1.497(12) . ?
C8 C9 1.527(10) . ?
C11 C12 1.499(11) . ?
C12 C16 1.285(12) . ?
C12 C13 1.320(12) . ?
C13 C14 1.381(12) . ?
C15 C16 1.394(11) . ?
C17 C18 1.359(10) . ?
C18 C19 1.387(13) . ?
C19 C20 1.370(13) . ?
C19 C22 1.566(12) . ?
C20 C21 1.352(11) . ?
C23 C23 1.51(2) 4 ?
C24 C24 1.513(16) 4 ?
C25 C26 1.491(8) . ?
C26 C27 1.387(9) . ?
C26 C31 1.401(8) . ?
C27 C28 1.359(8) . ?
C28 C29 1.372(8) . ?
C29 C30 1.391(8) . ?
C29 C29 1.481(11) 6_345 ?
C30 C31 1.372(8) . ?
C32 C33 1.492(9) . ?
C33 C34 1.388(9) . ?
C33 C38 1.407(8) . ?
C34 C35 1.364(8) . ?
C35 C36 1.390(8) . ?
C36 C37 1.409(8) . ?
C36 C36 1.488(11) 6_344 ?
C37 C38 1.393(8) . ?

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 O3 87.21(16) . . ?
O1 Cd1 N5 136.56(18) . . ?
O3 Cd1 N5 136.20(18) . . ?
O1 Cd1 N4 90.3(2) . 1_565 ?
O3 Cd1 N4 89.8(2) . 1_565 ?
N5 Cd1 N4 88.9(2) . 1_565 ?
O1 Cd1 N1 86.50(19) . . ?
O3 Cd1 N1 86.7(2) . . ?
N5 Cd1 N1 95.7(2) . . ?
N4 Cd1 N1 175.4(2) 1_565 . ?
O1 Cd1 O4 141.43(17) . . ?
O3 Cd1 O4 54.45(16) . . ?
N5 Cd1 O4 81.93(18) . . ?
N4 Cd1 O4 93.32(19) 1_565 . ?
N1 Cd1 O4 87.14(18) . . ?
O1 Cd1 O2 53.63(15) . . ?
O3 Cd1 O2 140.71(15) . . ?
N5 Cd1 O2 83.05(17) . . ?
N4 Cd1 O2 93.21(18) 1_565 . ?
N1 Cd1 O2 87.57(17) . . ?
O4 Cd1 O2 163.49(15) . . ?
O1 Cd1 C32 113.6(2) . . ?
O3 Cd1 C32 26.53(18) . . ?
N5 Cd1 C32 109.8(2) . . ?
N4 Cd1 C32 92.5(2) 1_565 . ?
N1 Cd1 C32 85.7(2) . . ?
O4 Cd1 C32 27.94(18) . . ?
O2 Cd1 C32 165.98(19) . . ?
O1 Cd1 C25 27.10(17) . . ?
O3 Cd1 C25 114.1(2) . . ?
N5 Cd1 C25 109.7(2) . . ?
N4 Cd1 C25 93.7(2) 1_565 . ?
N1 Cd1 C25 84.97(19) . . ?
O4 Cd1 C25 166.5(2) . . ?
O2 Cd1 C25 26.63(17) . . ?
C32 Cd1 C25 140.1(2) . . ?
C25 O1 Cd1 97.1(4) . . ?
C25 O2 Cd1 85.7(4) . . ?
C32 O3 Cd1 95.2(4) . . ?
C32 O4 Cd1 88.2(4) . . ?
C1 N1 C5 115.8(7) . . ?
C1 N1 Cd1 120.9(5) . . ?
C5 N1 Cd1 123.3(5) . . ?
C7 N2 C6 112.1(8) . . ?
C7 N2 C8 107.1(7) . . ?
C6 N2 C8 111.1(6) . . ?
C9 N3 C11 110.4(8) . . ?
C9 N3 C10 107.5(6) . . ?
C11 N3 C10 110.1(7) . . ?
C15 N4 C14 115.8(7) . . ?
C15 N4 Cd1 119.5(6) . 1_545 ?
C14 N4 Cd1 124.7(5) . 1_545 ?
C21 N5 C17 117.5(7) . . ?
C21 N5 Cd1 122.6(5) . . ?
C17 N5 Cd1 119.6(5) . . ?
C24 N6 C22 112.0(9) . . ?
C24 N6 C23 109.8(6) . . ?
C22 N6 C23 110.2(8) . . ?
N1 C1 C2 123.8(8) . . ?
C3 C2 C1 122.2(8) . . ?
C2 C3 C4 114.2(8) . . ?
C2 C3 C6 124.1(8) . . ?
C4 C3 C6 121.3(8) . . ?
C5 C4 C3 119.8(9) . . ?
N1 C5 C4 123.9(8) . . ?
N2 C6 C3 109.9(8) . . ?
N2 C7 C10 111.3(8) . . ?
N2 C8 C9 107.4(6) . . ?
N3 C9 C8 110.2(8) . . ?
C7 C10 N3 107.5(7) . . ?
N3 C11 C12 111.1(7) . . ?
C16 C12 C13 113.9(8) . . ?
C16 C12 C11 124.6(9) . . ?
C13 C12 C11 121.5(9) . . ?
C12 C13 C14 123.7(9) . . ?
N4 C14 C13 120.3(8) . . ?
N4 C15 C16 123.8(9) . . ?
C12 C16 C15 122.3(10) . . ?
N5 C17 C18 123.7(8) . . ?
C17 C18 C19 118.0(9) . . ?
C20 C19 C18 118.0(8) . . ?
C20 C19 C22 121.8(11) . . ?
C18 C19 C22 120.2(11) . . ?
C21 C20 C19 119.3(9) . . ?
N5 C21 C20 123.4(8) . . ?
N6 C22 C19 108.6(8) . . ?
C23 C23 N6 108.4(10) 4 . ?
N6 C24 C24 110.1(8) . 4 ?
O2 C25 O1 123.1(6) . . ?
O2 C25 C26 119.8(6) . . ?
O1 C25 C26 117.1(6) . . ?
O2 C25 Cd1 67.7(3) . . ?
O1 C25 Cd1 55.8(3) . . ?
C26 C25 Cd1 169.2(5) . . ?
C27 C26 C31 117.2(6) . . ?
C27 C26 C25 121.2(6) . . ?
C31 C26 C25 121.6(6) . . ?
C28 C27 C26 121.8(5) . . ?
C27 C28 C29 122.0(6) . . ?
C28 C29 C30 116.6(5) . . ?
C28 C29 C29 122.5(6) . 6_345 ?
C30 C29 C29 120.9(6) . 6_345 ?
C31 C30 C29 122.5(6) . . ?
C30 C31 C26 119.7(6) . . ?
O3 C32 O4 122.1(6) . . ?
O3 C32 C33 119.5(7) . . ?
O4 C32 C33 118.4(6) . . ?
O3 C32 Cd1 58.3(3) . . ?
O4 C32 Cd1 63.9(3) . . ?
C33 C32 Cd1 176.6(5) . . ?
C34 C33 C38 120.3(6) . . ?
C34 C33 C32 119.2(6) . . ?
C38 C33 C32 120.5(6) . . ?
C35 C34 C33 120.6(6) . . ?
C34 C35 C36 121.1(6) . . ?
C35 C36 C37 118.6(6) . . ?
C35 C36 C36 120.4(7) . 6_344 ?
C37 C36 C36 121.0(6) . 6_344 ?
C38 C37 C36 121.0(6) . . ?
C37 C38 C33 118.4(6) . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.051




#===END
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2168771'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Cd N4 O6, 2(C4 H9 N O) '
_chemical_formula_sum            'C38 H50 Cd N6 O8'
_chemical_formula_weight         831.24

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.664(4)
_cell_length_b                   10.968(6)
_cell_length_c                   12.971(6)
_cell_angle_alpha                114.880(18)
_cell_angle_beta                 99.231(18)
_cell_angle_gamma                97.47(2)
_cell_volume                     952.3(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6058
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9842
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.909
_reflns_number_total             3413
_reflns_number_gt                2748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+13.6342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3413
_refine_ls_number_parameters     245
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.3098
_refine_ls_wR_factor_gt          0.2321
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.000000 1.000000 0.000000 0.0376(5) Uani 1 2 d S . P . .
O1 O 0.8665(10) 1.0309(9) 0.1520(7) 0.048(2) Uani 1 1 d . . . . .
O1W O 1.1578(11) 0.8483(9) 0.0346(8) 0.051(2) Uani 1 1 d . U . . .
O2 O 1.0467(11) 0.9366(11) 0.2336(8) 0.057(2) Uani 1 1 d . . . . .
N1 N 0.7329(11) 0.8305(9) -0.1237(8) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.1753(11) 0.5026(10) -0.4372(9) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.7399(15) 0.7406(13) -0.2312(10) 0.047(3) Uani 1 1 d . . . . .
H1A H 0.846820 0.753347 -0.257155 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5987(15) 0.6302(15) -0.3058(12) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.607355 0.570253 -0.382211 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4435(13) 0.6084(13) -0.2673(12) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.4352(14) 0.7029(14) -0.1570(11) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.329248 0.693618 -0.129197 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5810(14) 0.8096(14) -0.0885(11) 0.050(3) Uani 1 1 d . . . . .
H5A H 0.574452 0.871998 -0.012348 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2898(15) 0.4817(14) -0.3460(12) 0.054(3) Uani 1 1 d . . . . .
H6A H 0.342436 0.400779 -0.383615 0.065 Uiso 1 1 calc R U . . .
H6B H 0.214025 0.462159 -0.297422 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0755(14) 0.6085(14) -0.3871(12) 0.052(3) Uani 1 1 d . . . . .
H7A H 0.162028 0.696800 -0.333434 0.062 Uiso 1 1 calc R U . . .
H7B H 0.000380 0.582665 -0.340943 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0455(14) 0.3733(13) -0.5180(11) 0.047(3) Uani 1 1 d . . . . .
H8A H -0.030040 0.343342 -0.474125 0.057 Uiso 1 1 calc R U . . .
H8B H 0.111878 0.300800 -0.554289 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9106(12) 0.9852(13) 0.2237(10) 0.042(3) Uani 1 1 d . . . . .
C10 C 0.7845(13) 0.9871(12) 0.3036(10) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.8226(15) 0.9366(16) 0.3830(12) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.925744 0.897454 0.385889 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7122(16) 0.9420(17) 0.4593(12) 0.059(4) Uani 1 1 d . . . . .
H12A H 0.742061 0.905806 0.513073 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5585(13) 0.9987(13) 0.4598(10) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.5181(15) 1.0431(14) 0.3743(12) 0.052(3) Uani 1 1 d . . . . .
H14A H 0.410192 1.075644 0.366501 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6307(15) 1.0410(13) 0.3007(11) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.602121 1.077278 0.246799 0.057 Uiso 1 1 calc R U . . .
N3 N 0.2472(15) 0.6007(14) 0.1749(12) 0.068(3) Uani 1 1 d D . . . .
O3 O 0.0118(13) 0.4188(11) 0.1107(10) 0.068(3) Uani 1 1 d . U . . .
C16 C 0.195(2) 0.6685(18) 0.2792(15) 0.083(5) Uani 1 1 d D . . . .
H16A H 0.081126 0.613707 0.277149 0.125 Uiso 1 1 calc R U . . .
H16B H 0.176322 0.758992 0.288374 0.125 Uiso 1 1 calc R U . . .
H16C H 0.289229 0.680462 0.345351 0.125 Uiso 1 1 calc R U . . .
C17 C 0.4089(19) 0.666(2) 0.1609(18) 0.087(5) Uani 1 1 d D . . . .
H17A H 0.513669 0.641661 0.195358 0.131 Uiso 1 1 calc R U . . .
H17B H 0.422038 0.766481 0.200400 0.131 Uiso 1 1 calc R U . . .
H17C H 0.402057 0.635926 0.077420 0.131 Uiso 1 1 calc R U . . .
C18 C 0.218(2) 0.4024(18) -0.0137(15) 0.072(4) Uani 1 1 d . . . . .
H18A H 0.335762 0.383082 0.008414 0.109 Uiso 1 1 calc R U . . .
H18B H 0.231020 0.461957 -0.052189 0.109 Uiso 1 1 calc R U . . .
H18C H 0.131395 0.315675 -0.067514 0.109 Uiso 1 1 calc R U . . .
C19 C 0.1494(17) 0.4740(16) 0.0947(14) 0.059(4) 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 2.286(7) . ?
Cd1 O1 2.286(7) 2_775 ?
Cd1 O1W 2.326(8) . ?
Cd1 O1W 2.326(8) 2_775 ?
Cd1 N1 2.381(9) . ?
Cd1 N1 2.381(9) 2_775 ?
O1 C9 1.251(13) . ?
O2 C9 1.244(14) . ?
N1 C1 1.342(14) . ?
N1 C5 1.343(13) . ?
N2 C7 1.453(16) . ?
N2 C8 1.465(14) . ?
N2 C6 1.472(14) . ?
C1 C2 1.383(17) . ?
C1 H1A 0.9500 . ?
C2 C3 1.392(16) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(18) . ?
C3 C6 1.535(16) . ?
C4 C5 1.369(17) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(16) 2_564 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(13) . ?
C10 C11 1.371(15) . ?
C10 C15 1.387(16) . ?
C11 C12 1.390(16) . ?
C11 H11A 0.9500 . ?
C12 C13 1.402(16) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(14) . ?
C13 C13 1.473(19) 2_676 ?
C14 C15 1.381(15) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
N3 C19 1.355(19) . ?
N3 C16 1.398(15) . ?
N3 C17 1.428(13) . ?
O3 C19 1.238(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.51(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 . 2_775 ?
O1 Cd1 O1W 92.0(3) . . ?
O1 Cd1 O1W 88.0(3) 2_775 . ?
O1 Cd1 O1W 88.0(3) . 2_775 ?
O1 Cd1 O1W 92.0(3) 2_775 2_775 ?
O1W Cd1 O1W 180.0 . 2_775 ?
O1 Cd1 N1 86.9(3) . . ?
O1 Cd1 N1 93.1(3) 2_775 . ?
O1W Cd1 N1 95.9(3) . . ?
O1W Cd1 N1 84.1(3) 2_775 . ?
O1 Cd1 N1 93.1(3) . 2_775 ?
O1 Cd1 N1 86.9(3) 2_775 2_775 ?
O1W Cd1 N1 84.1(3) . 2_775 ?
O1W Cd1 N1 95.9(3) 2_775 2_775 ?
N1 Cd1 N1 180.0(5) . 2_775 ?
C9 O1 Cd1 123.2(7) . . ?
C1 N1 C5 117.4(10) . . ?
C1 N1 Cd1 118.2(6) . . ?
C5 N1 Cd1 124.0(8) . . ?
C7 N2 C8 108.7(9) . . ?
C7 N2 C6 111.5(11) . . ?
C8 N2 C6 109.4(9) . . ?
N1 C1 C2 123.0(10) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 118.9(13) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 118.0(11) . . ?
C4 C3 C6 122.3(11) . . ?
C2 C3 C6 119.7(13) . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 123.2(12) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N2 C6 C3 111.8(9) . . ?
N2 C6 H6A 109.3 . . ?
C3 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C3 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 111.1(11) . 2_564 ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 2_564 . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 2_564 . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C7 110.7(10) . 2_564 ?
N2 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 2_564 . ?
N2 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 2_564 . ?
H8A C8 H8B 108.1 . . ?
O2 C9 O1 125.5(10) . . ?
O2 C9 C10 117.6(10) . . ?
O1 C9 C10 116.8(9) . . ?
C11 C10 C15 117.8(9) . . ?
C11 C10 C9 120.1(10) . . ?
C15 C10 C9 122.1(9) . . ?
C10 C11 C12 120.7(11) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C13 122.5(10) . . ?
C11 C12 H12A 118.7 . . ?
C13 C12 H12A 118.7 . . ?
C14 C13 C12 115.4(10) . . ?
C14 C13 C13 122.9(12) . 2_676 ?
C12 C13 C13 121.6(11) . 2_676 ?
C15 C14 C13 121.9(10) . . ?
C15 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C14 C15 C10 121.5(10) . . ?
C14 C15 H15A 119.2 . . ?
C10 C15 H15A 119.2 . . ?
C19 N3 C16 119.3(12) . . ?
C19 N3 C17 123.0(14) . . ?
C16 N3 C17 117.6(14) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 N3 121.3(14) . . ?
O3 C19 C18 121.6(15) . . ?
N3 C19 C18 117.0(12) . . ?

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
C5 N1 C1 C2 0.6(18) . . . . ?
Cd1 N1 C1 C2 173.6(10) . . . . ?
N1 C1 C2 C3 -1.8(19) . . . . ?
C1 C2 C3 C4 2.9(18) . . . . ?
C1 C2 C3 C6 -176.4(11) . . . . ?
C2 C3 C4 C5 -2.8(17) . . . . ?
C6 C3 C4 C5 176.4(11) . . . . ?
C1 N1 C5 C4 -0.5(17) . . . . ?
Cd1 N1 C5 C4 -173.2(9) . . . . ?
C3 C4 C5 N1 1.7(18) . . . . ?
C7 N2 C6 C3 -66.6(13) . . . . ?
C8 N2 C6 C3 173.1(11) . . . . ?
C4 C3 C6 N2 101.0(14) . . . . ?
C2 C3 C6 N2 -79.8(14) . . . . ?
C8 N2 C7 C8 -58.0(12) . . . 2_564 ?
C6 N2 C7 C8 -178.6(9) . . . 2_564 ?
C7 N2 C8 C7 57.8(14) . . . 2_564 ?
C6 N2 C8 C7 179.7(10) . . . 2_564 ?
Cd1 O1 C9 O2 11.5(17) . . . . ?
Cd1 O1 C9 C10 -167.4(7) . . . . ?
O2 C9 C10 C11 0.0(18) . . . . ?
O1 C9 C10 C11 179.0(12) . . . . ?
O2 C9 C10 C15 179.0(12) . . . . ?
O1 C9 C10 C15 -2.1(17) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C9 C10 C11 C12 177.8(13) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C11 C12 C13 C13 179.0(16) . . . 2_676 ?
C12 C13 C14 C15 -5(2) . . . . ?
C13 C13 C14 C15 179.4(15) 2_676 . . . ?
C13 C14 C15 C10 4(2) . . . . ?
C11 C10 C15 C14 -1(2) . . . . ?
C9 C10 C15 C14 -179.5(12) . . . . ?
C16 N3 C19 O3 2(2) . . . . ?
C17 N3 C19 O3 178.4(14) . . . . ?
C16 N3 C19 C18 -177.0(14) . . . . ?
C17 N3 C19 C18 0(2) . . . . ?

_refine_diff_density_max         3.275
_refine_diff_density_min         -4.679
_refine_diff_density_rms         0.247




_vrf_PLAT972_3                   
;
RESPONSE:  The crystals all showed strong diffuse scattering in the form of 
diffuse Bragg peaks and scattering between them. As the model does not account 
for this type of disorder this is believe to be the source of 
the high electron density on the Cd.
;
_vrf_PLAT973_3                   
;
RESPONSE:  The crystals all showed strong diffuse scattering in the form of 
diffuse Bragg peaks and scattering between them. As the model does not account 
for this type of disorder this is believe to be the source of 
the high electron density on the Cd.
;
_vrf_PLAT971_3                   
;
RESPONSE:  The crystals all showed strong diffuse scattering in the form of 
diffuse Bragg peaks and scattering between them. As the model does not account 
for this type of disorder this is believe to be the source of 
the high electron density on the Cd.
;
_vrf_PLAT911_3                   
;
RESPONSE: These reflections were probably affected by unexpected deviations
in their intensities for symmetry equivalent measurements and omitted during
initial data reduction.
;
_vrf_PLAT430_3                   
; 
RESPONSE: O1W is the oxygen atom of lattice water molecule. Since O1W is badly disordered in
the channels of the framework, the distance between them is reasonable.
;

#===END
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2168773'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N2 O5 Zn'
_chemical_formula_weight         457.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0781(2)
_cell_length_b                   10.5603(2)
_cell_length_c                   14.5209(3)
_cell_angle_alpha                77.6050(10)
_cell_angle_beta                 84.3170(10)
_cell_angle_gamma                70.9640(10)
_cell_volume                     1001.63(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5339
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16713
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3924
_reflns_number_gt                3439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.8686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3924
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.12046(4) 0.48583(3) 0.38963(2) 0.02468(10) Uani 1 1 d . . . . .
O1 O -0.0940(3) 0.6229(2) 0.31686(13) 0.0405(5) Uani 1 1 d . . . . .
O2 O 0.1066(4) 0.7515(2) 0.28003(17) 0.0624(7) Uani 1 1 d . . . . .
O3 O 0.2251(3) 0.55139(17) 0.48234(13) 0.0316(4) Uani 1 1 d . . . . .
O4 O -0.0214(3) 0.67020(18) 0.56736(14) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.3647(3) 0.4097(2) 0.30978(15) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.9336(3) 0.4104(2) 0.07476(16) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.5065(4) 0.4702(3) 0.2943(2) 0.0426(7) Uani 1 1 d . . . . .
H1A H 0.495584 0.541017 0.327308 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6672(4) 0.4358(3) 0.2334(2) 0.0431(7) Uani 1 1 d . . . . .
H2A H 0.764172 0.482122 0.224880 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6873(4) 0.3336(3) 0.1846(2) 0.0408(7) Uani 1 1 d . . . . .
C4 C 0.5452(5) 0.2670(3) 0.2031(3) 0.0569(10) Uani 1 1 d . . . . .
H4A H 0.555986 0.193708 0.172618 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3877(5) 0.3063(3) 0.2656(2) 0.0483(8) Uani 1 1 d . . . . .
H5A H 0.292300 0.258510 0.277711 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8600(5) 0.2956(3) 0.1144(2) 0.0524(9) Uani 1 1 d . . . . .
H6A H 0.970113 0.218555 0.146311 0.063 Uiso 1 1 calc R U . . .
H6B H 0.815575 0.265183 0.062802 0.063 Uiso 1 1 calc R U . . .
C7 C 1.1283(4) 0.3660(3) 0.0265(2) 0.0431(7) Uani 1 1 d . . . . .
H7A H 1.223743 0.294176 0.070351 0.052 Uiso 1 1 d R U . . .
H7B H 1.115022 0.326846 -0.027689 0.052 Uiso 1 1 d R U . . .
C8 C 0.7951(4) 0.5133(3) 0.0090(2) 0.0397(7) Uani 1 1 d . . . . .
H8A H 0.781479 0.473886 -0.045037 0.048 Uiso 1 1 d R U . . .
H8B H 0.661720 0.544286 0.040103 0.048 Uiso 1 1 d R U . . .
C9 C -0.0475(4) 0.7263(3) 0.2693(2) 0.0390(7) Uani 1 1 d . . . . .
C10 C -0.1905(4) 0.8151(3) 0.19443(19) 0.0391(7) Uani 1 1 d . . . . .
C11 C -0.3726(5) 0.8000(4) 0.1880(2) 0.0640(11) Uani 1 1 d . . . . .
H11A H -0.416133 0.737741 0.235792 0.077 Uiso 1 1 calc R U . . .
C12 C -0.4953(5) 0.8733(4) 0.1135(2) 0.0668(12) Uani 1 1 d . . . . .
H12A H -0.622224 0.861506 0.111855 0.080 Uiso 1 1 calc R U . . .
C13 C -0.4374(5) 0.9635(3) 0.0414(2) 0.0419(7) Uani 1 1 d . . . . .
C14 C -0.2566(7) 0.9808(3) 0.0512(3) 0.0705(12) Uani 1 1 d . . . . .
H14A H -0.213009 1.044077 0.004384 0.085 Uiso 1 1 calc R U . . .
C15 C -0.1361(6) 0.9096(3) 0.1266(3) 0.0658(11) Uani 1 1 d . . . . .
H15A H -0.013961 0.926495 0.131444 0.079 Uiso 1 1 calc R U . . .
C16 C 0.1427(4) 0.6531(2) 0.52147(18) 0.0273(5) Uani 1 1 d . . . . .
C17 C 0.2483(4) 0.7553(2) 0.51533(17) 0.0260(5) Uani 1 1 d . . . . .
C20 C 0.4475(4) 0.9485(3) 0.50331(18) 0.0294(6) Uani 1 1 d . . . . .
C18 C 0.425(2) 0.7343(17) 0.4705(11) 0.028(3) Uani 0.56(3) 1 d . . P A 1
H18 H 0.481256 0.653405 0.445550 0.034 Uiso 0.56(3) 1 calc R U P A 1
C19 C 0.534(2) 0.8296(18) 0.4586(9) 0.021(2) Uani 0.56(3) 1 d . . P A 1
H19 H 0.657408 0.816379 0.423356 0.026 Uiso 0.56(3) 1 calc R U P A 1
C21 C 0.243(2) 0.9709(13) 0.5451(9) 0.033(2) Uani 0.56(3) 1 d . . P A 1
H21 H 0.177009 1.054403 0.565556 0.039 Uiso 0.56(3) 1 calc R U P A 1
C22 C 0.146(2) 0.8758(12) 0.5553(8) 0.030(2) Uani 0.56(3) 1 d . . P A 1
H22 H 0.019101 0.887786 0.586827 0.036 Uiso 0.56(3) 1 calc R U P A 1
C18B C 0.417(3) 0.762(2) 0.4520(15) 0.041(5) Uani 0.44(3) 1 d . . P A 2
H18B H 0.467944 0.700893 0.409698 0.049 Uiso 0.44(3) 1 calc R U P A 2
C19B C 0.499(3) 0.859(3) 0.4554(16) 0.046(6) Uani 0.44(3) 1 d . . P A 2
H19B H 0.613943 0.858110 0.415143 0.055 Uiso 0.44(3) 1 calc R U P A 2
C21B C 0.313(2) 0.9357(12) 0.5724(9) 0.025(2) Uani 0.44(3) 1 d . . P A 2
H21B H 0.285477 0.990159 0.619389 0.030 Uiso 0.44(3) 1 calc R U P A 2
C22B C 0.213(2) 0.8398(14) 0.5745(9) 0.025(2) Uani 0.44(3) 1 d . . P A 2
H22B H 0.112676 0.835616 0.622317 0.031 Uiso 0.44(3) 1 calc R U P A 2
O1W O 0.1680(4) 0.0093(3) 0.2744(2) 0.0850(9) 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 O1 1.9349(19) . ?
Zn1 O3 1.9423(17) . ?
Zn1 O4 1.9548(17) 2_566 ?
Zn1 N1 2.019(2) . ?
O1 C9 1.282(3) . ?
O2 C9 1.235(4) . ?
O3 C16 1.267(3) . ?
O4 C16 1.260(3) . ?
N1 C1 1.334(3) . ?
N1 C5 1.340(4) . ?
N2 C8 1.449(4) . ?
N2 C6 1.458(3) . ?
N2 C7 1.462(3) . ?
C1 C2 1.370(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(4) . ?
C3 C6 1.517(4) . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.515(4) 2_765 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9901 . ?
C8 H8A 0.9898 . ?
C8 H8B 0.9900 . ?
C9 C10 1.499(4) . ?
C10 C11 1.364(4) . ?
C10 C15 1.366(4) . ?
C11 C12 1.382(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.375(5) . ?
C13 C13 1.482(5) 2_475 ?
C14 C15 1.380(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.484(3) . ?
C17 C22B 1.319(13) . ?
C17 C18 1.327(15) . ?
C17 C18B 1.45(2) . ?
C17 C22 1.454(11) . ?
C20 C19B 1.23(2) . ?
C20 C21B 1.328(11) . ?
C20 C19 1.464(16) . ?
C20 C21 1.475(10) . ?
C20 C20 1.487(5) 2_676 ?
C18 C19 1.43(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.368(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C18B C19B 1.34(3) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C21B C22B 1.406(16) . ?
C21B H21B 0.9500 . ?
C22B H22B 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 O3 114.47(8) . . ?
O1 Zn1 O4 104.52(8) . 2_566 ?
O3 Zn1 O4 118.41(8) . 2_566 ?
O1 Zn1 N1 113.11(8) . . ?
O3 Zn1 N1 103.28(8) . . ?
O4 Zn1 N1 102.69(8) 2_566 . ?
C9 O1 Zn1 114.60(18) . . ?
C16 O3 Zn1 129.43(16) . . ?
C16 O4 Zn1 118.79(16) . 2_566 ?
C1 N1 C5 117.2(2) . . ?
C1 N1 Zn1 118.97(19) . . ?
C5 N1 Zn1 123.67(18) . . ?
C8 N2 C6 111.6(2) . . ?
C8 N2 C7 108.8(2) . . ?
C6 N2 C7 111.4(2) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 117.1(3) . . ?
C2 C3 C6 121.0(3) . . ?
C4 C3 C6 121.9(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
N2 C6 C3 111.6(2) . . ?
N2 C6 H6A 109.3 . . ?
C3 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C3 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 109.9(2) . 2_765 ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 110.5 2_765 . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.1 2_765 . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C7 109.9(2) . 2_765 ?
N2 C8 H8A 109.5 . . ?
C7 C8 H8A 109.4 2_765 . ?
N2 C8 H8B 110.2 . . ?
C7 C8 H8B 109.6 2_765 . ?
H8A C8 H8B 108.3 . . ?
O2 C9 O1 124.0(3) . . ?
O2 C9 C10 120.6(3) . . ?
O1 C9 C10 115.3(3) . . ?
C11 C10 C15 117.7(3) . . ?
C11 C10 C9 121.9(3) . . ?
C15 C10 C9 120.2(3) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C14 C13 C12 115.9(3) . . ?
C14 C13 C13 122.2(4) . 2_475 ?
C12 C13 C13 121.9(4) . 2_475 ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C10 C15 C14 120.8(3) . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
O4 C16 O3 123.5(2) . . ?
O4 C16 C17 118.3(2) . . ?
O3 C16 C17 118.1(2) . . ?
C22B C17 C18B 112.0(10) . . ?
C18 C17 C22 124.0(8) . . ?
C22B C17 C16 123.5(5) . . ?
C18 C17 C16 118.4(7) . . ?
C18B C17 C16 124.1(8) . . ?
C22 C17 C16 117.5(4) . . ?
C19B C20 C21B 116.2(11) . . ?
C19 C20 C21 117.8(7) . . ?
C19B C20 C20 122.6(11) . 2_676 ?
C21B C20 C20 120.4(5) . 2_676 ?
C19 C20 C20 120.7(7) . 2_676 ?
C21 C20 C20 121.1(4) . 2_676 ?
C17 C18 C19 122.1(13) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 116.8(13) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C22 C21 C20 122.5(7) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C17 116.2(7) . . ?
C21 C22 H22 121.9 . . ?
C17 C22 H22 121.9 . . ?
C19B C18B C17 117.4(15) . . ?
C19B C18B H18B 121.3 . . ?
C17 C18B H18B 121.3 . . ?
C20 C19B C18B 129.2(19) . . ?
C20 C19B H19B 115.4 . . ?
C18B C19B H19B 115.4 . . ?
C20 C21B C22B 118.5(9) . . ?
C20 C21B H21B 120.7 . . ?
C22B C21B H21B 120.7 . . ?
C17 C22B C21B 125.3(9) . . ?
C17 C22B H22B 117.4 . . ?
C21B C22B H22B 117.4 . . ?

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
C5 N1 C1 C2 2.8(4) . . . . ?
Zn1 N1 C1 C2 -172.9(2) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C1 C2 C3 C6 178.2(3) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C6 C3 C4 C5 -178.5(3) . . . . ?
C1 N1 C5 C4 -3.0(5) . . . . ?
Zn1 N1 C5 C4 172.4(3) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C8 N2 C6 C3 -72.5(3) . . . . ?
C7 N2 C6 C3 165.6(3) . . . . ?
C2 C3 C6 N2 -26.6(4) . . . . ?
C4 C3 C6 N2 154.1(3) . . . . ?
C8 N2 C7 C8 59.6(3) . . . 2_765 ?
C6 N2 C7 C8 -176.9(3) . . . 2_765 ?
C6 N2 C8 C7 177.0(2) . . . 2_765 ?
C7 N2 C8 C7 -59.6(3) . . . 2_765 ?
Zn1 O1 C9 O2 -12.4(4) . . . . ?
Zn1 O1 C9 C10 165.04(18) . . . . ?
O2 C9 C10 C11 -172.0(3) . . . . ?
O1 C9 C10 C11 10.5(4) . . . . ?
O2 C9 C10 C15 11.7(5) . . . . ?
O1 C9 C10 C15 -165.8(3) . . . . ?
C15 C10 C11 C12 2.7(6) . . . . ?
C9 C10 C11 C12 -173.7(3) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 -3.4(5) . . . . ?
C11 C12 C13 C13 176.4(4) . . . 2_475 ?
C12 C13 C14 C15 2.1(6) . . . . ?
C13 C13 C14 C15 -177.7(4) 2_475 . . . ?
C11 C10 C15 C14 -4.0(6) . . . . ?
C9 C10 C15 C14 172.4(3) . . . . ?
C13 C14 C15 C10 1.6(6) . . . . ?
Zn1 O4 C16 O3 17.2(3) 2_566 . . . ?
Zn1 O4 C16 C17 -160.86(17) 2_566 . . . ?
Zn1 O3 C16 O4 56.5(3) . . . . ?
Zn1 O3 C16 C17 -125.4(2) . . . . ?
O4 C16 C17 C22B 19.6(9) . . . . ?
O3 C16 C17 C22B -158.5(9) . . . . ?
O4 C16 C17 C18 177.1(7) . . . . ?
O3 C16 C17 C18 -1.0(8) . . . . ?
O4 C16 C17 C18B -168.5(11) . . . . ?
O3 C16 C17 C18B 13.3(11) . . . . ?
O4 C16 C17 C22 -5.7(7) . . . . ?
O3 C16 C17 C22 176.2(7) . . . . ?
C22 C17 C18 C19 0.9(16) . . . . ?
C16 C17 C18 C19 177.9(10) . . . . ?
C17 C18 C19 C20 3.6(18) . . . . ?
C21 C20 C19 C18 -8.4(15) . . . . ?
C20 C20 C19 C18 178.6(9) 2_676 . . . ?
C19 C20 C21 C22 9.6(12) . . . . ?
C20 C20 C21 C22 -177.5(6) 2_676 . . . ?
C20 C21 C22 C17 -5.1(10) . . . . ?
C18 C17 C22 C21 -0.2(11) . . . . ?
C16 C17 C22 C21 -177.3(5) . . . . ?
C22B C17 C18B C19B -6(2) . . . . ?
C16 C17 C18B C19B -179.0(13) . . . . ?
C21B C20 C19B C18B 12(3) . . . . ?
C20 C20 C19B C18B -178.1(18) 2_676 . . . ?
C17 C18B C19B C20 -3(3) . . . . ?
C19B C20 C21B C22B -12.1(14) . . . . ?
C20 C20 C21B C22B 178.2(5) 2_676 . . . ?
C18B C17 C22B C21B 5.7(12) . . . . ?
C16 C17 C22B C21B 178.4(6) . . . . ?
C20 C21B C22B C17 3.4(11) . . . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062




_vrf_PLAT306_2                   
; 
RESPONSE: Hydrogen atoms of the solvate water molecules were
not located but are included in the formula.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2168770'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C255 H287 Cu8 N37 O51'
_chemical_formula_weight         5194.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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. 
;

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                   18.2794(5)
_cell_length_b                   29.9253(8)
_cell_length_c                   13.2838(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7266.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7391
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.39

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             2716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.189
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51292
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.759
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14279
_reflns_number_gt                9368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3007 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.032(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14279
_refine_ls_number_parameters     883
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2160
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.51411(6) 0.42717(3) 0.19199(7) 0.0382(3) Uani 1 1 d . . . . .
Cu2 Cu 0.98489(6) 0.43016(3) 1.21309(8) 0.0468(3) Uani 1 1 d . . . . .
O1 O 0.4998(3) 0.48990(17) 0.2137(4) 0.0458(15) Uani 1 1 d . . . . .
O2 O 0.5484(4) 0.49969(19) 0.0617(5) 0.0612(19) Uani 1 1 d . . . . .
O3 O 0.5461(4) 0.87142(19) 0.2059(5) 0.0580(18) Uani 1 1 d . . . . .
O4 O 0.4698(4) 0.86208(17) 0.3335(5) 0.0480(16) Uani 1 1 d . . . . .
O5 O 0.9936(3) 0.49440(17) 1.1922(5) 0.0485(15) Uani 1 1 d . . . . .
O6 O 1.0282(6) 0.49661(19) 1.0329(5) 0.078(3) Uani 1 1 d . . . . .
O7 O 1.1079(5) 0.8697(2) 1.1399(6) 0.073(2) Uani 1 1 d . . . . .
O8 O 1.0216(4) 0.86626(19) 1.2573(5) 0.0576(18) Uani 1 1 d . . . . .
O9 O 0.6033(16) 0.7207(10) 0.545(3) 0.224(15) Uani 0.5 1 d D U P . .
O10 O 0.7367(10) 0.7751(12) 0.0799(17) 0.154(12) Uani 0.5 1 d . . P . .
O1W O 1.0639(5) 0.4102(3) 1.0712(6) 0.088(3) Uani 1 1 d . . . . .
O2W O 0.9514(8) 0.6747(4) 0.4657(8) 0.063(4) Uani 0.5 1 d . . P . .
O3W O 0.9716(8) 0.8216(5) 0.4874(11) 0.073(4) Uani 0.5 1 d . U P . .
O4W O 0.6080(6) 0.9889(4) 0.1340(10) 0.052(3) Uani 0.5 1 d . U P . .
O5W O 0.8901(4) 0.4629(2) 1.3714(6) 0.0628(18) Uani 1 1 d . U . . .
N1 N 0.4248(4) 0.4249(2) 0.1063(5) 0.0389(16) Uani 1 1 d . . . . .
N2 N 0.2451(4) 0.4171(3) -0.1808(6) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.2338(4) 0.4399(3) -0.3891(6) 0.059(2) Uani 1 1 d . . . . .
N4 N 0.0716(4) 0.4332(2) -0.6948(5) 0.0470(18) Uani 1 1 d . . . . .
N5 N 0.5994(4) 0.4282(2) 0.2880(5) 0.0413(16) Uani 1 1 d . . . . .
N6 N 0.7318(4) 0.4264(3) 0.6246(6) 0.053(2) Uani 1 1 d . . . . .
N7 N 0.7260(4) 0.4113(3) 0.8381(6) 0.0466(19) Uani 1 1 d . . . . .
N8 N 0.8915(4) 0.4267(2) 1.1334(5) 0.0435(16) Uani 1 1 d . . . . .
N9 N 0.6947(11) 0.7575(5) 0.6348(13) 0.106(9) Uani 0.5 1 d D . P . .
N10 N 0.8395(7) 0.7521(4) 0.0093(10) 0.033(3) Uani 0.5 1 d . U P . .
C1 C 0.3589(5) 0.4352(3) 0.1415(7) 0.053(2) Uani 1 1 d . . . . .
H1A H 0.355638 0.443744 0.210255 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2965(6) 0.4347(4) 0.0879(7) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.251622 0.443627 0.117985 0.070 Uiso 1 1 calc R U . . .
C3 C 0.2983(5) 0.4211(3) -0.0100(7) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.3644(5) 0.4086(4) -0.0495(7) 0.061(3) Uani 1 1 d . . . . .
H4A H 0.368040 0.398239 -0.116905 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4261(5) 0.4114(3) 0.0114(7) 0.053(2) Uani 1 1 d . . . . .
H5A H 0.471895 0.403165 -0.016843 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2277(5) 0.4201(5) -0.0742(9) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.197499 0.394143 -0.054260 0.086 Uiso 1 1 calc R U . . .
H6B H 0.199002 0.447585 -0.061525 0.086 Uiso 1 1 calc R U . . .
C7 C 0.2755(6) 0.4585(4) -0.2231(8) 0.058(3) Uani 1 1 d . . . . .
H7A H 0.318947 0.467784 -0.183739 0.070 Uiso 1 1 calc R U . . .
H7B H 0.238644 0.482683 -0.219002 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1787(6) 0.4050(4) -0.2377(8) 0.067(3) Uani 1 1 d . . . . .
H8A H 0.141274 0.428636 -0.230285 0.080 Uiso 1 1 calc R U . . .
H8B H 0.158209 0.376647 -0.211548 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1992(6) 0.3997(4) -0.3471(9) 0.070(3) Uani 1 1 d . . . . .
H9A H 0.233207 0.374133 -0.354082 0.084 Uiso 1 1 calc R U . . .
H9B H 0.154602 0.392748 -0.386461 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2965(5) 0.4511(4) -0.3293(8) 0.061(3) Uani 1 1 d . . . . .
H10A H 0.319530 0.478540 -0.356384 0.074 Uiso 1 1 calc R U . . .
H10B H 0.332763 0.426627 -0.333101 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2541(6) 0.4315(4) -0.4950(8) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.289559 0.454555 -0.516861 0.091 Uiso 1 1 calc R U . . .
H11B H 0.278459 0.402069 -0.499867 0.091 Uiso 1 1 calc R U . . .
C12 C 0.1914(5) 0.4322(4) -0.5627(7) 0.058(3) Uani 1 1 d . . . . .
C13 C 0.1877(6) 0.4044(4) -0.6466(8) 0.072(3) Uani 1 1 d . . . . .
H13A H 0.227356 0.384839 -0.660467 0.086 Uiso 1 1 calc R U . . .
C14 C 0.1287(6) 0.4044(4) -0.7096(9) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.127380 0.384175 -0.764621 0.083 Uiso 1 1 calc R U . . .
C15 C 0.0747(5) 0.4613(3) -0.6176(7) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.035830 0.481924 -0.607894 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1321(5) 0.4616(4) -0.5518(8) 0.056(3) Uani 1 1 d . . . . .
H16A H 0.131964 0.482143 -0.497298 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6581(5) 0.4013(3) 0.2774(7) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.663874 0.385306 0.216199 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7101(5) 0.3962(4) 0.3517(7) 0.054(3) Uani 1 1 d . . . . .
H18A H 0.751032 0.377259 0.341025 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7022(5) 0.4189(3) 0.4425(7) 0.048(2) Uani 1 1 d . . . . .
C20 C 0.6414(5) 0.4462(3) 0.4517(7) 0.050(2) Uani 1 1 d . . . . .
H20A H 0.633228 0.461891 0.512889 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5928(5) 0.4510(3) 0.3735(7) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.553126 0.471204 0.380703 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7582(5) 0.4138(4) 0.5235(8) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.774682 0.382332 0.525201 0.077 Uiso 1 1 calc R U . . .
H22B H 0.801117 0.432559 0.506470 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7955(5) 0.4327(4) 0.6925(7) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.827721 0.456397 0.665035 0.067 Uiso 1 1 calc R U . . .
H23B H 0.824067 0.404675 0.695901 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6854(5) 0.3921(3) 0.6687(7) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.712455 0.363497 0.671694 0.061 Uiso 1 1 calc R U . . .
H24B H 0.641666 0.387654 0.625770 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6620(5) 0.4053(4) 0.7719(7) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.633911 0.433510 0.768625 0.064 Uiso 1 1 calc R U . . .
H25B H 0.629682 0.381890 0.800210 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7707(5) 0.4456(3) 0.7966(8) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.813847 0.450517 0.840313 0.066 Uiso 1 1 calc R U . . .
H26B H 0.742645 0.473912 0.793484 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7036(5) 0.4226(4) 0.9394(7) 0.058(3) Uani 1 1 d . . . . .
H27A H 0.667885 0.400208 0.963616 0.070 Uiso 1 1 calc R U . . .
H27B H 0.679202 0.452127 0.938921 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7680(5) 0.4240(3) 1.0106(7) 0.045(2) Uani 1 1 d . . . . .
C29 C 0.8220(6) 0.3917(4) 1.0061(9) 0.071(3) Uani 1 1 d . . . . .
H29A H 0.817351 0.367908 0.959083 0.085 Uiso 1 1 calc R U . . .
C30 C 0.8822(6) 0.3930(3) 1.0679(8) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.917663 0.369838 1.064355 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8396(5) 0.4579(3) 1.1399(7) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.845536 0.481678 1.186505 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7784(5) 0.4565(3) 1.0819(8) 0.053(2) Uani 1 1 d . . . . .
H32A H 0.741842 0.478648 1.091051 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5221(5) 0.5146(3) 0.1421(7) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.5195(5) 0.5639(2) 0.1618(6) 0.0399(18) Uani 1 1 d . . . . .
C35 C 0.5272(5) 0.5943(3) 0.0828(6) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.532307 0.583697 0.015740 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5275(5) 0.6397(3) 0.1017(7) 0.046(2) Uani 1 1 d . . . . .
H36A H 0.532178 0.660090 0.047301 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5211(5) 0.6558(2) 0.2003(7) 0.045(2) Uani 1 1 d . . . . .
C38 C 0.5140(5) 0.6259(3) 0.2782(7) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.509942 0.636558 0.345332 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5129(5) 0.5803(2) 0.2595(6) 0.0406(19) Uani 1 1 d . . . . .
H39A H 0.507492 0.560042 0.314020 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5183(5) 0.7049(3) 0.2194(7) 0.048(2) Uani 1 1 d . . . . .
C41 C 0.5671(6) 0.7331(3) 0.1670(8) 0.054(3) Uani 1 1 d . . . . .
H41A H 0.602046 0.720773 0.121929 0.065 Uiso 1 1 calc R U . . .
C42 C 0.5638(6) 0.7793(3) 0.1817(8) 0.055(3) Uani 1 1 d . . . . .
H42A H 0.596524 0.798344 0.146446 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5126(5) 0.7976(3) 0.2479(7) 0.044(2) Uani 1 1 d . . . . .
C44 C 0.4663(5) 0.7689(3) 0.3009(8) 0.053(2) Uani 1 1 d . . . . .
H44A H 0.432815 0.780709 0.348796 0.064 Uiso 1 1 calc R U . . .
C45 C 0.4692(5) 0.7236(3) 0.2838(8) 0.053(3) Uani 1 1 d . . . . .
H45A H 0.435667 0.704719 0.318106 0.064 Uiso 1 1 calc R U . . .
C46 C 0.5110(6) 0.8472(3) 0.2613(7) 0.048(2) Uani 1 1 d . . . . .
C47 C 1.0136(5) 0.5150(3) 1.1145(6) 0.0400(19) Uani 1 1 d . . . . .
C48 C 1.0209(4) 0.5645(2) 1.1229(6) 0.0377(18) Uani 1 1 d . . . . .
C49 C 1.0136(4) 0.5845(2) 1.2180(6) 0.0374(18) Uani 1 1 d . . . . .
H49A H 1.004072 0.566662 1.275658 0.045 Uiso 1 1 calc R U . . .
C50 C 1.0202(5) 0.6300(3) 1.2273(6) 0.0399(18) Uani 1 1 d . . . . .
H50A H 1.014499 0.643478 1.291569 0.048 Uiso 1 1 calc R U . . .
C51 C 1.0351(5) 0.6570(2) 1.1437(6) 0.042(2) Uani 1 1 d . . . . .
C52 C 1.0429(5) 0.6359(3) 1.0498(7) 0.046(2) Uani 1 1 d . . . . .
H52A H 1.053221 0.653449 0.991927 0.055 Uiso 1 1 calc R U . . .
C53 C 1.0359(5) 0.5910(2) 1.0405(6) 0.041(2) Uani 1 1 d . . . . .
H53A H 1.041335 0.577618 0.976104 0.049 Uiso 1 1 calc R U . . .
C54 C 1.0428(5) 0.7063(3) 1.1556(7) 0.043(2) Uani 1 1 d . . . . .
C55 C 1.0929(5) 0.7303(3) 1.1017(7) 0.047(2) Uani 1 1 d . . . . .
H55A H 1.123943 0.715255 1.055457 0.057 Uiso 1 1 calc R U . . .
C56 C 1.0993(5) 0.7770(3) 1.1134(8) 0.052(2) Uani 1 1 d . . . . .
H56A H 1.134281 0.792846 1.074465 0.063 Uiso 1 1 calc R U . . .
C57 C 1.0562(5) 0.7998(3) 1.1798(7) 0.043(2) Uani 1 1 d . . . . .
C58 C 1.0043(6) 0.7756(3) 1.2338(7) 0.058(3) Uani 1 1 d . . . . .
H58A H 0.972674 0.790963 1.278644 0.070 Uiso 1 1 calc R U . . .
C59 C 0.9974(6) 0.7296(3) 1.2240(7) 0.056(3) Uani 1 1 d . . . . .
H59A H 0.962368 0.713797 1.263129 0.067 Uiso 1 1 calc R U . . .
C60 C 1.0630(5) 0.8490(3) 1.1901(7) 0.046(2) Uani 1 1 d . . . . .
C61 C 0.6236(15) 0.7556(8) 0.589(3) 0.149(14) Uani 0.5 1 d D U P . .
H61A H 0.592120 0.780873 0.591173 0.179 Uiso 0.5 1 calc R U P . .
C62 C 0.7262(15) 0.7162(7) 0.670(3) 0.149(14) Uani 0.5 1 d D U P . .
H62A H 0.774285 0.722186 0.699855 0.224 Uiso 0.5 1 calc R U P . .
H62B H 0.694068 0.702982 0.721240 0.224 Uiso 0.5 1 calc R U P . .
H62C H 0.731526 0.695460 0.613678 0.224 Uiso 0.5 1 calc R U P . .
C63 C 0.7131(17) 0.7977(7) 0.689(3) 0.154(14) Uani 0.5 1 d D U P . .
H63A H 0.762580 0.794917 0.716703 0.232 Uiso 0.5 1 calc R U P . .
H63B H 0.711279 0.823260 0.642858 0.232 Uiso 0.5 1 calc R U P . .
H63C H 0.678110 0.802213 0.743765 0.232 Uiso 0.5 1 calc R U P . .
C64 C 0.7743(18) 0.7479(12) 0.052(2) 0.101(10) Uani 0.5 1 d . . P . .
H64A H 0.756841 0.718189 0.058937 0.121 Uiso 0.5 1 calc R U P . .
C65 C 0.882(2) 0.7853(11) -0.011(3) 0.152(17) Uani 0.5 1 d . . P . .
H65A H 0.926661 0.774292 -0.043164 0.227 Uiso 0.5 1 calc R U P . .
H65B H 0.856856 0.806024 -0.056451 0.227 Uiso 0.5 1 calc R U P . .
H65C H 0.894680 0.800922 0.051588 0.227 Uiso 0.5 1 calc R U P . .
C66 C 0.8881(17) 0.7138(12) -0.029(2) 0.119(12) Uani 0.5 1 d . . P . .
H66A H 0.863038 0.685219 -0.019216 0.179 Uiso 0.5 1 calc R U P . .
H66B H 0.897936 0.718083 -0.101230 0.179 Uiso 0.5 1 calc R U P . .
H66C H 0.934467 0.713719 0.007811 0.179 Uiso 0.5 1 calc R U P . .
O11 O 0.7205(14) 0.8047(10) 0.350(3) 0.098(11) Uani 0.25 1 d D U P . .
N11 N 0.8359(13) 0.7844(8) 0.414(2) 0.130(17) Uani 0.25 1 d D U P . .
C67 C 0.7649(14) 0.7743(8) 0.372(2) 0.049(9) Uani 0.25 1 d D U P . .
H67 H 0.751707 0.744073 0.359992 0.059 Uiso 0.25 1 calc R U P . .
C68 C 0.840(2) 0.8251(10) 0.473(4) 0.109(19) Uani 0.25 1 d D U P . .
H68A H 0.890499 0.828813 0.498243 0.163 Uiso 0.25 1 calc R U P . .
H68B H 0.827648 0.850681 0.430370 0.163 Uiso 0.25 1 calc R U P . .
H68C H 0.806479 0.823428 0.529847 0.163 Uiso 0.25 1 calc R U P . .
C69 C 0.8754(15) 0.7465(9) 0.455(3) 0.053(9) Uani 0.25 1 d D U P . .
H69A H 0.922463 0.756584 0.482028 0.080 Uiso 0.25 1 calc R U P . .
H69B H 0.846567 0.732791 0.509110 0.080 Uiso 0.25 1 calc R U P . .
H69C H 0.883751 0.724531 0.401642 0.080 Uiso 0.25 1 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.917(5) . ?
Cu1 N1 1.991(6) . ?
Cu1 O4 1.999(5) 3_645 ?
Cu1 N5 2.015(7) . ?
Cu1 O3 2.416(6) 3_645 ?
Cu1 C46 2.514(8) 3_645 ?
Cu2 O5 1.949(5) . ?
Cu2 O8 1.956(6) 3_747 ?
Cu2 N4 2.005(7) 1_657 ?
Cu2 N8 2.011(7) . ?
Cu2 O1W 2.448(8) . ?
Cu2 O5W 2.896(7) . ?
O1 C33 1.271(10) . ?
O2 C33 1.253(11) . ?
O3 C46 1.215(11) . ?
O4 C46 1.298(11) . ?
O5 C47 1.256(10) . ?
O6 C47 1.245(10) . ?
O7 C60 1.224(11) . ?
O8 C60 1.279(11) . ?
O9 C61 1.250(7) . ?
O10 C64 1.13(4) . ?
N1 C5 1.325(11) . ?
N1 C1 1.329(11) . ?
N2 C6 1.455(13) . ?
N2 C7 1.470(13) . ?
N2 C8 1.475(12) . ?
N3 C10 1.434(11) . ?
N3 C9 1.469(14) . ?
N3 C11 1.476(13) . ?
N4 C15 1.328(11) . ?
N4 C14 1.367(12) . ?
N5 C21 1.330(11) . ?
N5 C17 1.346(11) . ?
N6 C24 1.456(12) . ?
N6 C22 1.477(12) . ?
N6 C23 1.484(11) . ?
N7 C26 1.424(12) . ?
N7 C27 1.447(12) . ?
N7 C25 1.475(11) . ?
N8 C31 1.333(11) . ?
N8 C30 1.343(11) . ?
N9 C61 1.439(5) . ?
N9 C63 1.440(5) . ?
N9 C62 1.441(5) . ?
N10 C65 1.29(3) . ?
N10 C64 1.32(3) . ?
N10 C66 1.54(3) . ?
C1 C2 1.346(13) . ?
C2 C3 1.364(13) . ?
C3 C4 1.369(14) . ?
C3 C6 1.546(13) . ?
C4 C5 1.390(13) . ?
C7 C10 1.479(14) . ?
C8 C9 1.509(16) . ?
C11 C12 1.457(13) . ?
C12 C13 1.392(15) . ?
C12 C16 1.403(14) . ?
C13 C14 1.364(14) . ?
C15 C16 1.366(13) . ?
C17 C18 1.379(13) . ?
C18 C19 1.391(13) . ?
C19 C20 1.385(13) . ?
C19 C22 1.492(13) . ?
C20 C21 1.375(12) . ?
C23 C26 1.506(14) . ?
C24 C25 1.489(13) . ?
C27 C28 1.509(12) . ?
C28 C32 1.370(13) . ?
C28 C29 1.385(14) . ?
C29 C30 1.374(14) . ?
C31 C32 1.359(13) . ?
C33 C34 1.501(11) . ?
C34 C39 1.393(11) . ?
C34 C35 1.395(11) . ?
C35 C36 1.380(11) . ?
C36 C37 1.402(12) . ?
C37 C38 1.374(12) . ?
C37 C40 1.490(10) . ?
C38 C39 1.387(10) . ?
C40 C45 1.362(12) . ?
C40 C41 1.412(12) . ?
C41 C42 1.397(12) . ?
C42 C43 1.395(13) . ?
C43 C44 1.396(13) . ?
C43 C46 1.497(10) . ?
C44 C45 1.377(11) . ?
C47 C48 1.491(10) . ?
C48 C53 1.380(11) . ?
C48 C49 1.405(11) . ?
C49 C50 1.373(10) . ?
C50 C51 1.399(11) . ?
C51 C52 1.404(12) . ?
C51 C54 1.490(10) . ?
C52 C53 1.355(11) . ?
C54 C55 1.366(12) . ?
C54 C59 1.414(12) . ?
C55 C56 1.411(11) . ?
C56 C57 1.366(12) . ?
C57 C58 1.392(13) . ?
C57 C60 1.486(11) . ?
C58 C59 1.388(12) . ?
O11 C67 1.252(7) . ?
N11 C67 1.447(5) . ?
N11 C69 1.448(5) . ?
N11 C68 1.448(5) . ?

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 Cu1 N1 90.4(3) . . ?
O1 Cu1 O4 178.7(3) . 3_645 ?
N1 Cu1 O4 89.4(3) . 3_645 ?
O1 Cu1 N5 89.8(3) . . ?
N1 Cu1 N5 175.5(3) . . ?
O4 Cu1 N5 90.5(3) 3_645 . ?
O1 Cu1 O3 122.0(2) . 3_645 ?
N1 Cu1 O3 85.6(3) . 3_645 ?
O4 Cu1 O3 59.3(2) 3_645 3_645 ?
N5 Cu1 O3 90.4(3) . 3_645 ?
O1 Cu1 C46 150.4(3) . 3_645 ?
N1 Cu1 C46 87.7(3) . 3_645 ?
O4 Cu1 C46 30.8(3) 3_645 3_645 ?
N5 Cu1 C46 90.0(3) . 3_645 ?
O3 Cu1 C46 28.5(3) 3_645 3_645 ?
O5 Cu2 O8 176.4(3) . 3_747 ?
O5 Cu2 N4 88.8(3) . 1_657 ?
O8 Cu2 N4 88.2(3) 3_747 1_657 ?
O5 Cu2 N8 92.6(3) . . ?
O8 Cu2 N8 90.3(3) 3_747 . ?
N4 Cu2 N8 174.1(3) 1_657 . ?
O5 Cu2 O1W 94.7(3) . . ?
O8 Cu2 O1W 87.2(3) 3_747 . ?
N4 Cu2 O1W 90.8(3) 1_657 . ?
N8 Cu2 O1W 94.8(3) . . ?
O5 Cu2 O5W 79.6(2) . . ?
O8 Cu2 O5W 98.5(3) 3_747 . ?
N4 Cu2 O5W 90.8(3) 1_657 . ?
N8 Cu2 O5W 83.8(2) . . ?
O1W Cu2 O5W 174.0(2) . . ?
C33 O1 Cu1 114.3(5) . . ?
C46 O3 Cu1 80.3(5) . 3_655 ?
C46 O4 Cu1 97.1(5) . 3_655 ?
C47 O5 Cu2 128.7(5) . . ?
C60 O8 Cu2 124.7(6) . 3_757 ?
C5 N1 C1 114.9(8) . . ?
C5 N1 Cu1 122.7(6) . . ?
C1 N1 Cu1 122.3(6) . . ?
C6 N2 C7 113.7(9) . . ?
C6 N2 C8 109.6(8) . . ?
C7 N2 C8 108.8(8) . . ?
C10 N3 C9 109.0(8) . . ?
C10 N3 C11 111.6(8) . . ?
C9 N3 C11 109.3(9) . . ?
C15 N4 C14 118.5(8) . . ?
C15 N4 Cu2 122.2(6) . 1_453 ?
C14 N4 Cu2 119.2(6) . 1_453 ?
C21 N5 C17 117.9(7) . . ?
C21 N5 Cu1 118.5(6) . . ?
C17 N5 Cu1 122.8(6) . . ?
C24 N6 C22 112.1(8) . . ?
C24 N6 C23 107.7(7) . . ?
C22 N6 C23 109.2(7) . . ?
C26 N7 C27 110.7(8) . . ?
C26 N7 C25 108.2(7) . . ?
C27 N7 C25 111.0(7) . . ?
C31 N8 C30 118.5(8) . . ?
C31 N8 Cu2 122.3(6) . . ?
C30 N8 Cu2 119.1(6) . . ?
C61 N9 C63 117.2(7) . . ?
C61 N9 C62 117.8(7) . . ?
C63 N9 C62 117.4(7) . . ?
C65 N10 C64 135(3) . . ?
C65 N10 C66 99(3) . . ?
C64 N10 C66 126(2) . . ?
N1 C1 C2 125.5(9) . . ?
C1 C2 C3 119.1(9) . . ?
C2 C3 C4 118.0(9) . . ?
C2 C3 C6 120.7(9) . . ?
C4 C3 C6 121.3(9) . . ?
C3 C4 C5 118.5(9) . . ?
N1 C5 C4 123.9(9) . . ?
N2 C6 C3 110.9(8) . . ?
N2 C7 C10 109.6(9) . . ?
N2 C8 C9 108.4(9) . . ?
N3 C9 C8 112.7(10) . . ?
N3 C10 C7 110.9(8) . . ?
C12 C11 N3 112.9(9) . . ?
C13 C12 C16 114.9(9) . . ?
C13 C12 C11 121.7(10) . . ?
C16 C12 C11 123.4(10) . . ?
C14 C13 C12 121.9(10) . . ?
C13 C14 N4 121.1(10) . . ?
N4 C15 C16 122.0(9) . . ?
C15 C16 C12 121.5(9) . . ?
N5 C17 C18 122.7(9) . . ?
C17 C18 C19 119.7(9) . . ?
C20 C19 C18 116.6(8) . . ?
C20 C19 C22 123.1(9) . . ?
C18 C19 C22 120.3(9) . . ?
C21 C20 C19 120.8(9) . . ?
N5 C21 C20 122.2(8) . . ?
N6 C22 C19 114.0(8) . . ?
N6 C23 C26 110.7(7) . . ?
N6 C24 C25 110.5(8) . . ?
N7 C25 C24 110.7(7) . . ?
N7 C26 C23 110.0(8) . . ?
N7 C27 C28 111.6(8) . . ?
C32 C28 C29 115.2(8) . . ?
C32 C28 C27 124.2(9) . . ?
C29 C28 C27 120.6(9) . . ?
C30 C29 C28 121.7(9) . . ?
N8 C30 C29 120.7(9) . . ?
N8 C31 C32 121.9(8) . . ?
C31 C32 C28 121.9(9) . . ?
O2 C33 O1 123.7(7) . . ?
O2 C33 C34 120.7(8) . . ?
O1 C33 C34 115.5(8) . . ?
C39 C34 C35 118.7(7) . . ?
C39 C34 C33 120.8(7) . . ?
C35 C34 C33 120.4(7) . . ?
C36 C35 C34 120.3(8) . . ?
C35 C36 C37 120.6(8) . . ?
C38 C37 C36 119.1(7) . . ?
C38 C37 C40 120.7(8) . . ?
C36 C37 C40 120.1(8) . . ?
C37 C38 C39 120.5(8) . . ?
C38 C39 C34 120.8(8) . . ?
C45 C40 C41 118.7(8) . . ?
C45 C40 C37 122.3(8) . . ?
C41 C40 C37 119.0(8) . . ?
C42 C41 C40 119.7(9) . . ?
C43 C42 C41 120.3(9) . . ?
C42 C43 C44 119.0(8) . . ?
C42 C43 C46 118.5(8) . . ?
C44 C43 C46 122.5(8) . . ?
C45 C44 C43 119.9(9) . . ?
C40 C45 C44 122.4(9) . . ?
O3 C46 O4 123.3(7) . . ?
O3 C46 C43 120.6(8) . . ?
O4 C46 C43 116.1(8) . . ?
O3 C46 Cu1 71.3(5) . 3_655 ?
O4 C46 Cu1 52.1(4) . 3_655 ?
C43 C46 Cu1 167.9(7) . 3_655 ?
O6 C47 O5 124.1(7) . . ?
O6 C47 C48 119.0(8) . . ?
O5 C47 C48 116.9(7) . . ?
C53 C48 C49 119.2(7) . . ?
C53 C48 C47 122.0(7) . . ?
C49 C48 C47 118.8(7) . . ?
C50 C49 C48 119.7(7) . . ?
C49 C50 C51 121.2(8) . . ?
C50 C51 C52 117.7(7) . . ?
C50 C51 C54 120.3(7) . . ?
C52 C51 C54 121.9(7) . . ?
C53 C52 C51 121.1(8) . . ?
C52 C53 C48 121.1(8) . . ?
C55 C54 C59 118.1(8) . . ?
C55 C54 C51 121.9(8) . . ?
C59 C54 C51 120.1(8) . . ?
C54 C55 C56 121.2(9) . . ?
C57 C56 C55 121.2(9) . . ?
C56 C57 C58 117.7(8) . . ?
C56 C57 C60 120.4(8) . . ?
C58 C57 C60 121.8(8) . . ?
C59 C58 C57 122.0(9) . . ?
C58 C59 C54 119.7(9) . . ?
O7 C60 O8 125.0(8) . . ?
O7 C60 C57 120.4(9) . . ?
O8 C60 C57 114.4(9) . . ?
O9 C61 N9 119.8(10) . . ?
O10 C64 N10 128(4) . . ?
C67 N11 C69 115.5(6) . . ?
C67 N11 C68 115.9(7) . . ?
C69 N11 C68 115.5(6) . . ?
O11 C67 N11 121.3(10) . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.096



