# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 2061490'
loop_
_audit_author_name
_audit_author_address
'Myoung Soo Lah'
;Ulsan National Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-25 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            'C36 H40 Cd N6 O10'
_chemical_formula_weight         829.14

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      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                   10.759(2)
_cell_length_b                   11.638(2)
_cell_length_c                   16.132(3)
_cell_angle_alpha                97.95(3)
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                108.00(3)
_cell_volume                     1896.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    30894
_cell_measurement_theta_min      3.119
_cell_measurement_theta_max      27.448

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18283
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.119
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8446
_reflns_number_gt                7389
_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       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0591P)²+2.8113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8446
_refine_ls_number_parameters     520
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.043
_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 0.88220(2) 0.47752(2) 0.09175(2) 0.02639(8) Uani 1 1 d . . . . .
O1 O 0.7714(2) 0.4630(2) 0.21727(14) 0.0419(6) Uani 1 1 d . . . . .
O2 O 0.6501(2) 0.3852(2) 0.09762(13) 0.0363(5) Uani 1 1 d . . . . .
O3 O 0.9303(2) 0.4494(2) 0.81456(14) 0.0400(5) Uani 1 1 d . . . . .
O4 O 0.8771(2) 0.4463(2) 0.94460(13) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.6630(3) 0.4083(3) 0.17676(19) 0.0339(7) Uani 1 1 d . . . . .
C2 C 0.5435(3) 0.3671(3) 0.2242(2) 0.0389(8) Uani 1 1 d . . . . .
C3 C 0.5576(4) 0.3727(4) 0.3103(2) 0.0502(10) Uani 1 1 d . . . . .
H3 H 0.642669 0.402275 0.338891 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4478(4) 0.3352(4) 0.3553(2) 0.0617(14) Uani 1 1 d . . . . .
C5 C 0.3228(4) 0.2934(5) 0.3139(2) 0.0741(17) Uani 1 1 d . . . . .
H5 H 0.247424 0.268061 0.344238 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3101(4) 0.2895(5) 0.2277(2) 0.0687(15) Uani 1 1 d . . . . .
H6 H 0.225040 0.261835 0.199290 0.082 Uiso 1 1 calc R U . . .
C7 C 0.4185(4) 0.3249(4) 0.1823(2) 0.0496(10) Uani 1 1 d . . . . .
H7 H 0.408170 0.320602 0.123102 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8452(3) 0.4321(2) 0.86732(18) 0.0297(6) Uani 1 1 d . . . . .
C9 C 0.7037(3) 0.3958(3) 0.83655(19) 0.0329(7) Uani 1 1 d . . . . .
C10 C 0.6718(4) 0.3858(3) 0.7512(2) 0.0389(8) Uani 1 1 d . . . . .
H10 H 0.739238 0.399430 0.713550 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5422(4) 0.3560(3) 0.7205(2) 0.0445(9) Uani 1 1 d . . . . .
C12 C 0.4426(4) 0.3347(4) 0.7749(2) 0.0503(10) Uani 1 1 d . . . . .
H12 H 0.353557 0.314335 0.754372 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4763(4) 0.3440(4) 0.8599(2) 0.0499(10) Uani 1 1 d . . . . .
H13 H 0.408880 0.328586 0.897421 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6048(4) 0.3750(3) 0.8912(2) 0.0392(8) Uani 1 1 d . . . . .
H14 H 0.625589 0.382139 0.949758 0.047 Uiso 1 1 calc R U . . .
N1 N 0.5178(3) 0.3524(3) 0.63312(18) 0.0563(10) Uani 1 1 d . . . . .
H1 H 0.587113 0.384901 0.606460 0.068 Uiso 1 1 calc R U . A 1
N2 N 0.4692(4) 0.3432(4) 0.44293(19) 0.0791(16) Uani 1 1 d . . . . .
H2 H 0.550745 0.379270 0.463823 0.095 Uiso 1 1 calc R U . B 1
C151 C 0.3825(5) 0.3033(6) 0.4989(2) 0.090(2) Uani 0.5 1 d D . P C 1
C161 C 0.4054(5) 0.3071(5) 0.5860(2) 0.0751(17) Uani 0.5 1 d D . P C 1
C171 C 0.2765(13) 0.2166(18) 0.5914(8) 0.085(8) Uani 0.5 1 d D . P C 1
C181 C 0.2560(14) 0.2069(19) 0.4985(8) 0.123(11) Uani 0.5 1 d D . P C 1
O51 O 0.204(3) 0.190(3) 0.6479(13) 0.116(9) Uani 0.5 1 d D . P C 1
O61 O 0.1611(13) 0.1643(16) 0.4489(9) 0.167(8) Uani 0.5 1 d D U P C 1
C152 C 0.3825(5) 0.3033(6) 0.4989(2) 0.090(2) Uani 0.5 1 d D . P C 2
C162 C 0.4054(5) 0.3071(5) 0.5860(2) 0.0751(17) Uani 0.5 1 d D . P C 2
C172 C 0.2621(12) 0.2629(17) 0.5960(8) 0.073(6) Uani 0.5 1 d D . P C 2
C182 C 0.2346(10) 0.2635(16) 0.5044(8) 0.069(5) Uani 0.5 1 d D . P C 2
O52 O 0.196(2) 0.212(4) 0.6491(11) 0.150(16) Uani 0.5 1 d D . P C 2
O62 O 0.1336(10) 0.2325(13) 0.4569(7) 0.092(4) Uani 0.5 1 d D . P C 2
N3 N 0.8669(3) 0.6674(2) 0.08530(16) 0.0298(5) Uani 1 1 d . . . . .
N4 N 0.8863(3) 1.2801(2) 0.08487(17) 0.0320(6) Uani 1 1 d . . . . .
C19 C 0.8941(4) 0.7474(3) 0.1567(2) 0.0358(7) Uani 1 1 d . . . . .
H19 H 0.914588 0.721092 0.207083 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8937(3) 0.8668(3) 0.1603(2) 0.0339(7) Uani 1 1 d . . . . .
H20 H 0.913262 0.920580 0.212270 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8646(3) 0.9074(2) 0.08734(18) 0.0243(5) Uani 1 1 d . . . . .
C22 C 0.8320(3) 0.8228(3) 0.01390(19) 0.0300(6) Uani 1 1 d . . . . .
H22 H 0.808039 0.845781 -0.037026 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8346(3) 0.7049(3) 0.01549(19) 0.0319(6) Uani 1 1 d . . . . .
H23 H 0.812410 0.648220 -0.035236 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8211(4) 1.1924(3) 0.0227(2) 0.0383(8) Uani 1 1 d . . . . .
H24 H 0.780383 1.214662 -0.022954 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8097(3) 1.0703(3) 0.0212(2) 0.0358(7) Uani 1 1 d . . . . .
H25 H 0.761859 1.010499 -0.024394 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8692(3) 1.0364(2) 0.08742(18) 0.0250(6) Uani 1 1 d . . . . .
C27 C 0.9350(3) 1.1279(3) 0.1533(2) 0.0322(6) Uani 1 1 d . . . . .
H27 H 0.975252 1.108550 0.200448 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9407(3) 1.2474(3) 0.1492(2) 0.0355(7) Uani 1 1 d . . . . .
H28 H 0.985721 1.309229 0.194479 0.043 Uiso 1 1 calc R U . . .
O1D O 0.7275(4) 0.4347(5) 0.5262(2) 0.108(2) Uani 1 1 d D . . . .
N1D N 0.9191(5) 0.4330(8) 0.5853(3) 0.132(3) Uani 1 1 d D . . . .
C1D C 0.8081(7) 0.3779(10) 0.5375(3) 0.122(4) Uani 1 1 d D . . . .
C2D C 0.7788(8) 0.2478(9) 0.4956(5) 0.130(3) Uani 1 1 d D . . . .
H2D1 H 0.704040 0.226754 0.453833 0.195 Uiso 1 1 calc R U . . .
H2D2 H 0.757636 0.193204 0.537909 0.195 Uiso 1 1 calc R U . . .
H2D3 H 0.855640 0.238477 0.467893 0.195 Uiso 1 1 calc R U . . .
C3D C 1.0165(8) 0.3702(12) 0.6055(5) 0.177(6) Uani 1 1 d D . . . .
H3D1 H 0.981240 0.283004 0.582577 0.265 Uiso 1 1 calc R U . . .
H3D2 H 1.033231 0.379943 0.666573 0.265 Uiso 1 1 calc R U . . .
H3D3 H 1.098647 0.406742 0.580605 0.265 Uiso 1 1 calc R U . . .
C4D C 0.9503(7) 0.5585(9) 0.6238(4) 0.150(5) Uani 1 1 d D . . . .
H4D1 H 0.917105 0.603712 0.586374 0.224 Uiso 1 1 calc R U . . .
H4D2 H 1.045658 0.594977 0.634238 0.224 Uiso 1 1 calc R U . . .
H4D3 H 0.909562 0.562475 0.677191 0.224 Uiso 1 1 calc R U . . .
O2D O 0.5855(12) 0.0302(10) 0.8502(10) 0.265(6) Uani 1 1 d D . . . .
N2D N 0.5190(10) 0.0112(7) 0.7307(7) 0.161(3) Uani 1 1 d D . . . .
C5D C 0.6234(11) 0.0447(13) 0.7776(13) 0.49(4) Uani 1 1 d D . . . .
C6D C 0.7488(10) 0.0726(11) 0.7366(14) 0.344(15) Uani 1 1 d D . . . .
H6D1 H 0.822405 0.097494 0.779604 0.516 Uiso 1 1 calc R U . . .
H6D2 H 0.751203 -0.000379 0.699061 0.516 Uiso 1 1 calc R U . . .
H6D3 H 0.755643 0.139146 0.704026 0.516 Uiso 1 1 calc R U . . .
C7D C 0.5346(14) 0.0153(9) 0.6369(8) 0.183(5) Uani 1 1 d D . . . .
H7D1 H 0.447808 -0.012501 0.606256 0.275 Uiso 1 1 calc R U . . .
H7D2 H 0.580938 0.099303 0.628773 0.275 Uiso 1 1 calc R U . . .
H7D3 H 0.584872 -0.038337 0.615731 0.275 Uiso 1 1 calc R U . . .
C8D C 0.3852(8) -0.0254(11) 0.7571(9) 0.192(6) Uani 1 1 d D . . . .
H8D1 H 0.322547 -0.047115 0.707666 0.288 Uiso 1 1 calc R U . . .
H8D2 H 0.371492 -0.096231 0.786376 0.288 Uiso 1 1 calc R U . . .
H8D3 H 0.372162 0.042619 0.794989 0.288 Uiso 1 1 calc R U . . .
O1W O 0.5222(4) 0.8577(4) 0.9852(3) 0.0971(13) Uani 1 1 d D . . . .
H1W H 0.462(6) 0.797(5) 0.958(5) 0.146 Uiso 1 1 d D U . . .
O2W O 0.0526(5) 0.9433(4) 0.6531(2) 0.0971(14) 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 N3 2.282(2) . ?
Cd1 N4 2.299(2) 1_545 ?
Cd1 O3 2.339(3) 2_766 ?
Cd1 O4 2.348(2) 1_554 ?
Cd1 O1 2.381(2) . ?
Cd1 O2 2.404(2) . ?
Cd1 O4 2.580(3) 2_766 ?
O1 C1 1.253(4) . ?
O2 C1 1.262(4) . ?
O3 C8 1.259(4) . ?
O4 C8 1.257(4) . ?
C1 C2 1.500(5) . ?
C2 C3 1.384(4) . ?
C2 C7 1.396(5) . ?
C3 C4 1.391(6) . ?
C4 C5 1.393(6) . ?
C4 N2 1.411(4) . ?
C5 C6 1.385(5) . ?
C6 C7 1.381(6) . ?
C8 C9 1.496(5) . ?
C9 C14 1.389(5) . ?
C9 C10 1.389(4) . ?
C10 C11 1.386(5) . ?
C11 C12 1.391(5) . ?
C11 N1 1.419(4) . ?
C12 C13 1.387(5) . ?
C13 C14 1.376(5) . ?
N1 C162 1.325(5) . ?
N1 C161 1.325(5) . ?
N2 C152 1.342(5) . ?
N2 C151 1.342(5) . ?
C151 C161 1.411(5) . ?
C151 C181 1.471(11) . ?
C161 C171 1.474(11) . ?
C171 O51 1.226(13) . ?
C171 C181 1.491(12) . ?
C181 O61 1.207(12) . ?
C152 C162 1.411(5) . ?
C152 C182 1.523(11) . ?
C162 C172 1.489(13) . ?
C172 O52 1.228(12) . ?
C172 C182 1.498(11) . ?
C182 O62 1.236(11) . ?
N3 C23 1.336(4) . ?
N3 C19 1.339(4) . ?
N4 C24 1.331(4) . ?
N4 C28 1.331(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.486(4) . ?
C22 C23 1.385(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.393(4) . ?
C27 C28 1.385(4) . ?
O1D C1D 1.265(11) . ?
N1D C1D 1.329(8) . ?
N1D C4D 1.437(11) . ?
N1D C3D 1.502(11) . ?
C1D C2D 1.503(12) . ?
O2D C5D 1.27(2) . ?
N2D C5D 1.256(14) . ?
N2D C8D 1.464(11) . ?
N2D C7D 1.533(12) . ?
C5D C6D 1.486(16) . ?

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
N3 Cd1 N4 174.14(9) . 1_545 ?
N3 Cd1 O3 94.08(10) . 2_766 ?
N4 Cd1 O3 91.21(10) 1_545 2_766 ?
N3 Cd1 O4 88.07(9) . 1_554 ?
N4 Cd1 O4 86.76(9) 1_545 1_554 ?
O3 Cd1 O4 126.40(9) 2_766 1_554 ?
N3 Cd1 O1 92.07(9) . . ?
N4 Cd1 O1 91.05(10) 1_545 . ?
O3 Cd1 O1 83.24(8) 2_766 . ?
O4 Cd1 O1 150.30(9) 1_554 . ?
N3 Cd1 O2 93.91(9) . . ?
N4 Cd1 O2 83.83(10) 1_545 . ?
O3 Cd1 O2 137.64(8) 2_766 . ?
O4 Cd1 O2 95.39(9) 1_554 . ?
O1 Cd1 O2 54.95(8) . . ?
N3 Cd1 O4 89.34(9) . 2_766 ?
N4 Cd1 O4 91.87(9) 1_545 2_766 ?
O3 Cd1 O4 52.70(7) 2_766 2_766 ?
O4 Cd1 O4 73.82(9) 1_554 2_766 ?
O1 Cd1 O4 135.88(8) . 2_766 ?
O2 Cd1 O4 168.64(7) . 2_766 ?
C1 O1 Cd1 91.77(19) . . ?
C1 O2 Cd1 90.5(2) . . ?
C8 O3 Cd1 98.48(19) . 2_766 ?
C8 O4 Cd1 165.1(2) . 1_556 ?
C8 O4 Cd1 87.3(2) . 2_766 ?
Cd1 O4 Cd1 106.18(9) 1_556 2_766 ?
O1 C1 O2 122.8(3) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 118.4(3) . . ?
C3 C2 C7 120.0(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C2 C1 120.5(3) . . ?
C2 C3 C4 120.2(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 N2 117.3(4) . . ?
C5 C4 N2 122.6(4) . . ?
C6 C5 C4 119.0(4) . . ?
C7 C6 C5 121.4(4) . . ?
C6 C7 C2 119.3(3) . . ?
O4 C8 O3 121.3(3) . . ?
O4 C8 C9 120.0(3) . . ?
O3 C8 C9 118.7(3) . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 C8 121.7(3) . . ?
C10 C9 C8 118.6(3) . . ?
C11 C10 C9 120.4(3) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 N1 117.1(3) . . ?
C12 C11 N1 122.6(4) . . ?
C13 C12 C11 118.5(4) . . ?
C14 C13 C12 121.8(4) . . ?
C13 C14 C9 119.5(3) . . ?
C162 N1 C11 129.1(3) . . ?
C161 N1 C11 129.1(3) . . ?
C152 N2 C4 129.0(3) . . ?
C151 N2 C4 129.0(3) . . ?
N2 C151 C161 128.7(4) . . ?
N2 C151 C181 137.0(7) . . ?
C161 C151 C181 90.3(6) . . ?
N1 C161 C151 128.6(4) . . ?
N1 C161 C171 136.3(7) . . ?
C151 C161 C171 92.7(6) . . ?
O51 C171 C161 134.9(15) . . ?
O51 C171 C181 134.9(16) . . ?
C161 C171 C181 87.2(7) . . ?
O61 C181 C151 133.8(14) . . ?
O61 C181 C171 133.7(13) . . ?
C151 C181 C171 89.6(7) . . ?
N2 C152 C162 128.7(4) . . ?
N2 C152 C182 138.5(6) . . ?
C162 C152 C182 91.9(6) . . ?
N1 C162 C152 128.6(4) . . ?
N1 C162 C172 139.3(6) . . ?
C152 C162 C172 91.3(6) . . ?
O52 C172 C162 134(2) . . ?
O52 C172 C182 133.2(13) . . ?
C162 C172 C182 89.9(7) . . ?
O62 C182 C172 134.1(11) . . ?
O62 C182 C152 138.7(11) . . ?
C172 C182 C152 86.8(7) . . ?
C23 N3 C19 117.8(2) . . ?
C23 N3 Cd1 124.8(2) . . ?
C19 N3 Cd1 117.4(2) . . ?
C24 N4 C28 117.8(3) . . ?
C24 N4 Cd1 121.7(2) . 1_565 ?
C28 N4 Cd1 120.0(2) . 1_565 ?
N3 C19 C20 122.9(3) . . ?
C19 C20 C21 119.6(3) . . ?
C20 C21 C22 117.4(2) . . ?
C20 C21 C26 121.4(3) . . ?
C22 C21 C26 121.2(3) . . ?
C23 C22 C21 119.5(3) . . ?
N3 C23 C22 122.8(3) . . ?
N4 C24 C25 123.2(3) . . ?
C24 C25 C26 119.1(3) . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 C21 121.3(3) . . ?
C27 C26 C21 121.0(3) . . ?
C28 C27 C26 119.0(3) . . ?
N4 C28 C27 123.3(3) . . ?
C1D N1D C4D 120.5(9) . . ?
C1D N1D C3D 123.7(9) . . ?
C4D N1D C3D 115.7(6) . . ?
O1D C1D N1D 120.4(10) . . ?
O1D C1D C2D 119.8(6) . . ?
N1D C1D C2D 119.8(10) . . ?
C5D N2D C8D 126.7(13) . . ?
C5D N2D C7D 116.1(13) . . ?
C8D N2D C7D 117.2(10) . . ?
N2D C5D O2D 104.3(13) . . ?
N2D C5D C6D 117.4(17) . . ?
O2D C5D C6D 137.7(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1^a O1D 0.88 2.02 2.888(5) 168.9 . yes
N2 H2^a O1D 0.88 2.00 2.864(5) 168.3 . yes
O1W H1W O2 0.85(2) 2.14(3) 2.962(5) 162(8) 2_666 yes

_refine_diff_density_max         1.372
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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 2061492'
loop_
_audit_author_name
_audit_author_address
'Myoung Soo Lah'
;Ulsan National Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-25 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            'C28 H20 Cd N4 O7'
_chemical_formula_weight         636.88

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      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                   8.5738(17)
_cell_length_b                   10.835(2)
_cell_length_c                   15.149(3)
_cell_angle_alpha                99.67(3)
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                107.38(3)
_cell_volume                     1298.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5474
_cell_measurement_theta_min      2.019
_cell_measurement_theta_max      24.999

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9859
_diffrn_reflns_av_unetI/netI     0.3250
_diffrn_reflns_av_R_equivalents  0.2626
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             4555
_reflns_number_gt                2079
_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       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.1361P)²+25.6781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4555
_refine_ls_number_parameters     367
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.3168
_refine_ls_R_factor_gt           0.1972
_refine_ls_wR_factor_ref         0.4200
_refine_ls_wR_factor_gt          0.3528
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.132
_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 0.5153(3) 0.35045(19) 0.91428(15) 0.0421(7) Uani 1 1 d . . . . .
O1 O 0.491(2) 0.2349(17) 0.7642(13) 0.051(5) Uani 1 1 d . U . . .
O2 O 0.686(3) 0.2235(19) 0.8651(16) 0.067(6) Uani 1 1 d . . . . .
O3 O -0.311(2) -0.4172(18) 0.1445(13) 0.059(6) Uani 1 1 d . . . . .
O4 O -0.392(2) -0.628(2) 0.0638(14) 0.069(6) Uani 1 1 d . . . . .
O5 O -0.118(3) -0.308(2) 0.4419(15) 0.074(7) Uani 1 1 d . . . . .
O6 O 0.145(2) -0.062(2) 0.5867(13) 0.064(6) Uani 1 1 d . . . . .
N1 N 0.445(3) -0.177(2) 0.5217(17) 0.057(7) Uani 1 1 d . . . . .
H1 H 0.480305 -0.231530 0.485906 0.069 Uiso 1 1 calc R U . . .
N2 N 0.175(2) -0.413(3) 0.3815(16) 0.059(7) Uani 1 1 d . . . . .
H2 H 0.272922 -0.419263 0.376252 0.071 Uiso 1 1 calc R U . . .
N3 N 0.722(3) 0.540(2) 0.9109(16) 0.049(6) Uani 1 1 d . . . . .
N4 N 1.322(3) 1.157(3) 0.9321(19) 0.064(7) Uani 1 1 d . . . . .
C1 C 0.604(3) 0.191(2) 0.790(2) 0.043(7) Uani 1 1 d . . . . .
C2 C 0.647(4) 0.102(2) 0.7198(19) 0.045(7) Uani 1 1 d . . . . .
C3 C 0.528(4) 0.005(3) 0.652(2) 0.065(9) Uani 1 1 d . . . . .
H3 H 0.413507 -0.003657 0.648777 0.079 Uiso 1 1 calc R U . . .
C4 C 0.573(4) -0.081(3) 0.590(2) 0.057(8) Uani 1 1 d . U . . .
C5 C 0.731(3) -0.072(3) 0.590(2) 0.053(8) Uani 1 1 d . . . . .
H5 H 0.760017 -0.128285 0.544945 0.064 Uiso 1 1 calc R U . . .
C6 C 0.851(4) 0.023(3) 0.658(2) 0.058(8) Uani 1 1 d . . . . .
H6 H 0.965022 0.031701 0.659089 0.070 Uiso 1 1 calc R U . . .
C7 C 0.813(4) 0.105(3) 0.723(2) 0.063(8) Uani 1 1 d . U . . .
H7 H 0.898849 0.164734 0.771092 0.076 Uiso 1 1 calc R U . . .
C8 C -0.316(3) -0.534(4) 0.1309(19) 0.056(9) Uani 1 1 d . . . . .
C9 C -0.213(3) -0.573(3) 0.201(2) 0.063(10) Uani 1 1 d . . . . .
C10 C -0.068(4) -0.481(3) 0.261(2) 0.063(9) Uani 1 1 d . . . . .
H10 H -0.036142 -0.389484 0.259319 0.076 Uiso 1 1 calc R U . . .
C11 C 0.023(4) -0.520(3) 0.320(2) 0.065(9) Uani 1 1 d . . . . .
C12 C -0.007(3) -0.644(3) 0.3308(18) 0.046(7) Uani 1 1 d . U . . .
H12 H 0.063633 -0.665872 0.375119 0.055 Uiso 1 1 calc R U . . .
C13 C -0.151(4) -0.742(3) 0.272(2) 0.064(9) Uani 1 1 d . . . . .
H13 H -0.179819 -0.832499 0.275006 0.077 Uiso 1 1 calc R U . . .
C14 C -0.242(3) -0.702(3) 0.2124(19) 0.045(7) Uani 1 1 d . U . . .
H14 H -0.336274 -0.768817 0.173543 0.054 Uiso 1 1 calc R U . . .
C15 C 0.287(4) -0.200(3) 0.502(2) 0.059(9) Uani 1 1 d . . . . .
C16 C 0.172(5) -0.309(3) 0.443(2) 0.076(11) Uani 1 1 d . . . . .
C17 C 0.040(5) -0.263(4) 0.464(3) 0.092(12) Uani 1 1 d . . . . .
C18 C 0.162(4) -0.146(3) 0.532(2) 0.055(8) Uani 1 1 d . U . . .
C19 C 0.865(3) 0.592(3) 0.974(2) 0.060(9) Uani 1 1 d . . . . .
H19 H 0.883089 0.542658 1.018607 0.072 Uiso 1 1 calc R U . . .
C20 C 0.986(4) 0.710(3) 0.979(2) 0.052(7) Uani 1 1 d . U . . .
H20 H 1.085521 0.741193 1.024338 0.062 Uiso 1 1 calc R U . . .
C21 C 0.958(4) 0.778(3) 0.916(3) 0.078(11) Uani 1 1 d . . . . .
C22 C 0.816(4) 0.728(3) 0.853(2) 0.060(9) Uani 1 1 d . . . . .
H22 H 0.792407 0.777158 0.809399 0.072 Uiso 1 1 calc R U . . .
C23 C 0.701(4) 0.605(3) 0.852(2) 0.064(9) Uani 1 1 d . . . . .
H23 H 0.605191 0.568777 0.804412 0.077 Uiso 1 1 calc R U . . .
C24 C 1.188(4) 1.113(3) 0.868(2) 0.062(9) Uani 1 1 d . . . . .
H24 H 1.171552 1.165555 0.825621 0.074 Uiso 1 1 calc R U . . .
C25 C 1.073(4) 0.991(3) 0.860(2) 0.071(10) Uani 1 1 d . . . . .
H25 H 0.982259 0.959314 0.809047 0.085 Uiso 1 1 calc R U . . .
C26 C 1.079(4) 0.914(3) 0.920(2) 0.055(8) Uani 1 1 d . . . . .
C27 C 1.229(4) 0.964(3) 0.990(2) 0.067(10) Uani 1 1 d . . . . .
H27 H 1.250526 0.913619 1.033138 0.080 Uiso 1 1 calc R U . . .
C28 C 1.338(4) 1.086(3) 0.992(2) 0.064(9) Uani 1 1 d . . . . .
H28 H 1.431920 1.121304 1.040653 0.077 Uiso 1 1 calc R U . . .
O1S O 0.536(3) -0.347(2) 0.3833(17) 0.075(6) Uani 1 1 d D . . . .
H1S H 0.636(13) -0.34(4) 0.38(3) 0.112 Uiso 1 1 d D U . . .
H2S H 0.52(5) -0.31(3) 0.340(16) 0.112 Uiso 1 1 d D 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 O3 2.22(2) 2_556 ?
Cd1 O4 2.24(2) 1_666 ?
Cd1 N3 2.29(2) . ?
Cd1 N4 2.33(3) 1_445 ?
Cd1 O1 2.354(18) . ?
Cd1 O2 2.39(2) . ?
Cd1 C1 2.68(3) . ?
O1 C1 1.24(3) . ?
O2 C1 1.19(3) . ?
O3 C8 1.23(4) . ?
O4 C8 1.25(3) . ?
O5 C17 1.27(4) . ?
O6 C18 1.19(3) . ?
N1 C15 1.29(4) . ?
N1 C4 1.41(3) . ?
N1 H1 0.8800 . ?
N2 C16 1.34(3) . ?
N2 C11 1.52(4) . ?
N2 H2 0.8800 . ?
N3 C23 1.25(4) . ?
N3 C19 1.36(3) . ?
N4 C28 1.30(4) . ?
N4 C24 1.31(4) . ?
C1 C2 1.48(4) . ?
C2 C3 1.38(4) . ?
C2 C7 1.41(4) . ?
C3 C4 1.39(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.33(4) . ?
C5 C6 1.38(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.35(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.49(4) . ?
C9 C14 1.39(4) . ?
C9 C10 1.42(4) . ?
C10 C11 1.31(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.32(4) . ?
C12 C13 1.44(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.32(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.37(4) . ?
C15 C18 1.45(4) . ?
C15 C17 1.99(6) . ?
C16 C17 1.42(5) . ?
C17 C18 1.50(5) . ?
C19 C20 1.37(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.34(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(4) . ?
C21 C26 1.51(4) . ?
C22 C23 1.40(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.37(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.34(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.45(4) . ?
C27 C28 1.36(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O1S H1S 0.84(2) . ?
O1S H2S 0.84(2) . ?

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
O3 Cd1 O4 125.5(7) 2_556 1_666 ?
O3 Cd1 N3 94.0(8) 2_556 . ?
O4 Cd1 N3 91.7(8) 1_666 . ?
O3 Cd1 N4 91.0(9) 2_556 1_445 ?
O4 Cd1 N4 82.5(9) 1_666 1_445 ?
N3 Cd1 N4 173.9(10) . 1_445 ?
O3 Cd1 O1 85.6(7) 2_556 . ?
O4 Cd1 O1 146.9(7) 1_666 . ?
N3 Cd1 O1 97.6(7) . . ?
N4 Cd1 O1 86.2(8) 1_445 . ?
O3 Cd1 O2 139.4(8) 2_556 . ?
O4 Cd1 O2 94.8(8) 1_666 . ?
N3 Cd1 O2 89.3(7) . . ?
N4 Cd1 O2 89.1(8) 1_445 . ?
O1 Cd1 O2 53.9(7) . . ?
O3 Cd1 C1 113.2(8) 2_556 . ?
O4 Cd1 C1 120.1(8) 1_666 . ?
N3 Cd1 C1 95.4(8) . . ?
N4 Cd1 C1 85.9(8) 1_445 . ?
O1 Cd1 C1 27.6(7) . . ?
O2 Cd1 C1 26.4(7) . . ?
C1 O1 Cd1 90.8(18) . . ?
C1 O2 Cd1 90(2) . . ?
C8 O3 Cd1 124.0(19) . 2_556 ?
C8 O4 Cd1 136(2) . 1_444 ?
C15 N1 C4 132(3) . . ?
C15 N1 H1 114.0 . . ?
C4 N1 H1 114.0 . . ?
C16 N2 C11 126(2) . . ?
C16 N2 H2 117.1 . . ?
C11 N2 H2 117.1 . . ?
C23 N3 C19 117(3) . . ?
C23 N3 Cd1 120(2) . . ?
C19 N3 Cd1 123(2) . . ?
C28 N4 C24 118(3) . . ?
C28 N4 Cd1 129(2) . 1_665 ?
C24 N4 Cd1 113(2) . 1_665 ?
O2 C1 O1 125(3) . . ?
O2 C1 C2 118(3) . . ?
O1 C1 C2 117(3) . . ?
O2 C1 Cd1 63.5(17) . . ?
O1 C1 Cd1 61.6(15) . . ?
C2 C1 Cd1 178(2) . . ?
C3 C2 C7 116(3) . . ?
C3 C2 C1 123(3) . . ?
C7 C2 C1 121(3) . . ?
C2 C3 C4 121(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 122(3) . . ?
C5 C4 N1 120(3) . . ?
C3 C4 N1 118(3) . . ?
C4 C5 C6 118(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 122(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C2 120(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O3 C8 O4 130(3) . . ?
O3 C8 C9 118(3) . . ?
O4 C8 C9 113(3) . . ?
C14 C9 C10 113(3) . . ?
C14 C9 C8 124(3) . . ?
C10 C9 C8 123(3) . . ?
C11 C10 C9 121(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 126(3) . . ?
C10 C11 N2 116(3) . . ?
C12 C11 N2 118(3) . . ?
C11 C12 C13 116(3) . . ?
C11 C12 H12 121.8 . . ?
C13 C12 H12 121.8 . . ?
C14 C13 C12 118(3) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C9 126(3) . . ?
C13 C14 H14 116.8 . . ?
C9 C14 H14 116.8 . . ?
N1 C15 C16 126(3) . . ?
N1 C15 C18 139(3) . . ?
C16 C15 C18 94(3) . . ?
N1 C15 C17 172(3) . . ?
C16 C15 C17 45.3(19) . . ?
C18 C15 C17 48.5(18) . . ?
N2 C16 C15 137(3) . . ?
N2 C16 C17 132(4) . . ?
C15 C16 C17 91(3) . . ?
O5 C17 C16 136(4) . . ?
O5 C17 C18 134(3) . . ?
C16 C17 C18 90(3) . . ?
O5 C17 C15 177(3) . . ?
C16 C17 C15 43(2) . . ?
C18 C17 C15 46.5(18) . . ?
O6 C18 C15 142(3) . . ?
O6 C18 C17 132(3) . . ?
C15 C18 C17 85(2) . . ?
N3 C19 C20 125(3) . . ?
N3 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C21 C20 C19 117(3) . . ?
C21 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
C20 C21 C22 119(3) . . ?
C20 C21 C26 120(3) . . ?
C22 C21 C26 121(3) . . ?
C21 C22 C23 120(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N3 C23 C22 122(3) . . ?
N3 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
N4 C24 C25 121(3) . . ?
N4 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 124(3) . . ?
C26 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C25 C26 C27 114(3) . . ?
C25 C26 C21 127(3) . . ?
C27 C26 C21 118(3) . . ?
C28 C27 C26 118(3) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
N4 C28 C27 125(3) . . ?
N4 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
H1S O1S H2S 98(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1S 0.88 2.03 2.90(3) 168.8 . yes
N2 H2 O1S 0.88 2.14 2.96(3) 155.8 . yes
O1S H1S O5 0.84(2) 2.08(16) 2.86(3) 151(35) 1_655 yes
O1S H2S O1 0.84(2) 1.90(7) 2.73(3) 171(39) 2_656 yes

_refine_diff_density_max         2.036
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.220



####################################################################### 
# 
# 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 2061491'
loop_
_audit_author_name
_audit_author_address
'Myoung Soo Lah'
;Ulsan National Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-25 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            'C32 H27 Cd N5 O7'
_chemical_formula_weight         705.98

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      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                   10.421(2)
_cell_length_b                   11.613(2)
_cell_length_c                   14.115(3)
_cell_angle_alpha                80.06(3)
_cell_angle_beta                 75.45(3)
_cell_angle_gamma                69.73(3)
_cell_volume                     1544.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9260
_cell_measurement_theta_min      2.289
_cell_measurement_theta_max      27.484

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.763
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15200
_diffrn_reflns_av_unetI/netI     0.2037
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7053
_reflns_number_gt                3958
_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       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0162P)²+6.0910P] 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_number_reflns         7053
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.14494(8) 0.37764(6) 0.58371(5) 0.03028(19) Uani 1 1 d . . . . .
O1 O 0.2324(7) 0.2641(5) 0.7152(4) 0.0459(16) Uani 1 1 d . . . . .
O2 O 0.4014(6) 0.2818(5) 0.5889(4) 0.0456(16) Uani 1 1 d . . . . .
O3 O 0.0718(6) -0.4131(5) 1.3301(4) 0.0436(15) Uani 1 1 d . . . . .
O4 O 0.1706(7) -0.5826(5) 1.4221(4) 0.0482(16) Uani 1 1 d . . . . .
C1 C 0.3604(11) 0.2400(8) 0.6738(7) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.4672(9) 0.1563(7) 0.7305(6) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.4330(9) 0.0532(7) 0.7878(6) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.348847 0.041099 0.789182 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5282(10) -0.0293(8) 0.8418(6) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.6483(11) -0.0070(9) 0.8426(7) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.710086 -0.060196 0.880439 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6783(10) 0.0954(9) 0.7867(7) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.760457 0.109804 0.787228 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5875(9) 0.1753(8) 0.7308(6) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.609351 0.242592 0.693052 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1758(10) -0.5005(8) 1.3511(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.3155(10) -0.5074(7) 1.2884(6) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.3266(10) -0.4311(7) 1.2014(6) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.245755 -0.378473 1.181465 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4540(10) -0.4322(7) 1.1446(6) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.5750(10) -0.5054(9) 1.1747(6) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.661393 -0.502374 1.137616 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5675(11) -0.5830(10) 1.2598(7) 0.074(4) Uani 1 1 d . . . . .
H13 H 0.648801 -0.634250 1.279779 0.088 Uiso 1 1 calc R U . . .
C14 C 0.4371(11) -0.5843(8) 1.3160(6) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.432070 -0.637809 1.372978 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4905(8) -0.1303(7) 0.8995(5) 0.054(2) Uani 1 1 d . . . . .
H1 H 0.403123 -0.122036 0.920591 0.064 Uiso 1 1 calc R U . . .
N2 N 0.4591(7) -0.3482(6) 1.0592(5) 0.0448(19) Uani 1 1 d . . . . .
H2 H 0.379775 -0.298467 1.048671 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5839(10) -0.2371(8) 0.9224(6) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.5720(9) -0.3363(8) 0.9925(6) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.7198(10) -0.4106(9) 0.9606(6) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.7338(10) -0.3035(8) 0.8852(7) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.7968(7) -0.5116(6) 0.9799(4) 0.0594(19) Uani 1 1 d . . . . .
O6 O 0.8274(7) -0.2807(6) 0.8233(4) 0.0577(18) Uani 1 1 d . . . . .
N3 N 0.1693(8) 0.5636(6) 0.5915(5) 0.0374(18) Uani 1 1 d . . . . .
C19 C 0.0674(10) 0.6460(8) 0.6467(6) 0.047(3) Uani 1 1 d . . . . .
H19 H -0.003305 0.620433 0.689751 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0622(10) 0.7659(7) 0.6428(6) 0.041(2) Uani 1 1 d . . . . .
H20 H -0.011233 0.820412 0.682009 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1683(9) 0.8056(7) 0.5794(6) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.2770(9) 0.7184(7) 0.5277(6) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.352904 0.739546 0.487818 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2735(10) 0.5984(7) 0.5350(6) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.347288 0.540719 0.498786 0.049 Uiso 1 1 calc R U . . .
N4 N 0.1457(9) 1.1846(6) 0.5544(5) 0.0412(19) Uani 1 1 d . . . . .
C24 C 0.2591(12) 1.1003(9) 0.5145(8) 0.072(4) Uani 1 1 d . . . . .
H24 H 0.335053 1.124998 0.479414 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2717(12) 0.9756(8) 0.5218(8) 0.068(3) Uani 1 1 d . . . . .
H25 H 0.355117 0.919287 0.493526 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1610(9) 0.9368(7) 0.5707(6) 0.031(2) Uani 1 1 d . . . . .
C27 C 0.0405(10) 1.0260(7) 0.6094(6) 0.044(2) Uani 1 1 d . . . . .
H27 H -0.038814 1.004745 0.641687 0.052 Uiso 1 1 calc R U . . .
C28 C 0.0379(11) 1.1474(8) 0.6000(7) 0.048(2) Uani 1 1 d . . . . .
H28 H -0.044279 1.205836 0.627327 0.057 Uiso 1 1 calc R U . . .
O1D O 0.2233(7) 0.8568(6) -0.0013(5) 0.0592(19) Uani 1 1 d . . . . .
N1D N 0.0192(9) 0.8185(6) 0.0473(6) 0.046(2) Uani 1 1 d . . . . .
C1D C 0.1327(12) 0.8272(9) -0.0214(8) 0.053(3) Uani 1 1 d . . . . .
C2D C 0.1384(13) 0.7978(10) -0.1221(7) 0.088(4) Uani 1 1 d . . . . .
H2D1 H 0.056786 0.776875 -0.121581 0.131 Uiso 1 1 calc R U . . .
H2D2 H 0.141388 0.868393 -0.168384 0.131 Uiso 1 1 calc R U . . .
H2D3 H 0.220573 0.729449 -0.140867 0.131 Uiso 1 1 calc R U . . .
C3D C -0.0883(13) 0.7709(11) 0.0348(8) 0.086(4) Uani 1 1 d . . . . .
H3D1 H -0.157627 0.774729 0.094690 0.128 Uiso 1 1 calc R U . . .
H3D2 H -0.131706 0.819934 -0.017624 0.128 Uiso 1 1 calc R U . . .
H3D3 H -0.045868 0.686898 0.019304 0.128 Uiso 1 1 calc R U . . .
C4D C 0.0003(11) 0.8523(9) 0.1459(6) 0.060(3) Uani 1 1 d . . . . .
H4D1 H -0.084618 0.841225 0.185838 0.090 Uiso 1 1 calc R U . . .
H4D2 H 0.078037 0.800900 0.174507 0.090 Uiso 1 1 calc R U . . .
H4D3 H -0.004824 0.937086 0.142200 0.090 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 O3 2.213(6) 2_557 ?
Cd1 O4 2.214(5) 1_564 ?
Cd1 O1 2.278(6) . ?
Cd1 N3 2.284(6) . ?
Cd1 N4 2.346(7) 1_545 ?
Cd1 O2 2.529(6) . ?
O1 C1 1.268(10) . ?
O2 C1 1.240(10) . ?
O3 C8 1.261(9) . ?
O4 C8 1.263(9) . ?
C1 C2 1.501(12) . ?
C2 C7 1.347(11) . ?
C2 C3 1.425(10) . ?
C3 C4 1.398(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(12) . ?
C4 N1 1.423(10) . ?
C5 C6 1.394(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.484(12) . ?
C9 C14 1.378(12) . ?
C9 C10 1.389(11) . ?
C10 C11 1.365(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(12) . ?
C11 N2 1.417(10) . ?
C12 C13 1.375(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N1 C15 1.332(11) . ?
N1 H1 0.8600 . ?
N2 C16 1.341(10) . ?
N2 H2 0.8600 . ?
C15 C16 1.403(11) . ?
C15 C18 1.485(12) . ?
C16 C17 1.478(12) . ?
C17 O5 1.200(10) . ?
C17 C18 1.513(12) . ?
C18 O6 1.207(10) . ?
N3 C23 1.317(10) . ?
N3 C19 1.337(10) . ?
C19 C20 1.367(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(11) . ?
C21 C26 1.483(10) . ?
C22 C23 1.393(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N4 C24 1.315(11) . ?
N4 C28 1.319(11) . ?
C24 C25 1.395(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(11) . ?
C27 C28 1.384(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
O1D C1D 1.219(11) . ?
N1D C1D 1.350(12) . ?
N1D C4D 1.458(10) . ?
N1D C3D 1.468(12) . ?
C1D C2D 1.501(13) . ?
C2D H2D1 0.9600 . ?
C2D H2D2 0.9600 . ?
C2D H2D3 0.9600 . ?
C3D H3D1 0.9600 . ?
C3D H3D2 0.9600 . ?
C3D H3D3 0.9600 . ?
C4D H4D1 0.9600 . ?
C4D H4D2 0.9600 . ?
C4D H4D3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O4 116.7(2) 2_557 1_564 ?
O3 Cd1 O1 91.1(2) 2_557 . ?
O4 Cd1 O1 148.6(2) 1_564 . ?
O3 Cd1 N3 98.3(2) 2_557 . ?
O4 Cd1 N3 89.1(2) 1_564 . ?
O1 Cd1 N3 101.5(2) . . ?
O3 Cd1 N4 89.5(2) 2_557 1_545 ?
O4 Cd1 N4 84.3(2) 1_564 1_545 ?
O1 Cd1 N4 81.7(2) . 1_545 ?
N3 Cd1 N4 171.5(3) . 1_545 ?
O3 Cd1 O2 145.4(2) 2_557 . ?
O4 Cd1 O2 97.5(2) 1_564 . ?
O1 Cd1 O2 54.3(2) . . ?
N3 Cd1 O2 87.3(2) . . ?
N4 Cd1 O2 88.3(2) 1_545 . ?
C1 O1 Cd1 96.6(5) . . ?
C1 O2 Cd1 85.7(6) . . ?
C8 O3 Cd1 124.6(5) . 2_557 ?
C8 O4 Cd1 144.8(5) . 1_546 ?
O2 C1 O1 123.2(9) . . ?
O2 C1 C2 118.7(9) . . ?
O1 C1 C2 118.1(8) . . ?
C7 C2 C3 120.4(8) . . ?
C7 C2 C1 124.0(8) . . ?
C3 C2 C1 115.6(8) . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 N1 122.4(8) . . ?
C3 C4 N1 117.6(8) . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.7(9) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C2 C7 C6 120.2(8) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 124.9(8) . . ?
O3 C8 C9 117.8(7) . . ?
O4 C8 C9 117.3(8) . . ?
C14 C9 C10 118.1(9) . . ?
C14 C9 C8 121.8(8) . . ?
C10 C9 C8 120.1(8) . . ?
C11 C10 C9 121.1(8) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 N2 118.7(8) . . ?
C12 C11 N2 120.6(8) . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.5(9) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 121.0(8) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C15 N1 C4 123.2(8) . . ?
C15 N1 H1 118.4 . . ?
C4 N1 H1 118.4 . . ?
C16 N2 C11 128.2(8) . . ?
C16 N2 H2 115.9 . . ?
C11 N2 H2 115.9 . . ?
N1 C15 C16 132.0(9) . . ?
N1 C15 C18 136.9(8) . . ?
C16 C15 C18 91.0(7) . . ?
N2 C16 C15 128.8(8) . . ?
N2 C16 C17 137.9(8) . . ?
C15 C16 C17 93.3(7) . . ?
O5 C17 C16 138.3(9) . . ?
O5 C17 C18 134.5(9) . . ?
C16 C17 C18 87.1(7) . . ?
O6 C18 C15 135.7(9) . . ?
O6 C18 C17 135.7(9) . . ?
C15 C18 C17 88.6(7) . . ?
C23 N3 C19 118.1(7) . . ?
C23 N3 Cd1 122.1(5) . . ?
C19 N3 Cd1 119.4(5) . . ?
N3 C19 C20 123.1(8) . . ?
N3 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 119.3(9) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 117.1(7) . . ?
C22 C21 C26 122.9(8) . . ?
C20 C21 C26 120.1(8) . . ?
C21 C22 C23 119.9(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
N3 C23 C22 122.3(8) . . ?
N3 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C24 N4 C28 116.7(8) . . ?
C24 N4 Cd1 123.0(7) . 1_565 ?
C28 N4 Cd1 118.3(6) . 1_565 ?
N4 C24 C25 123.5(10) . . ?
N4 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C26 C25 C24 119.7(10) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 116.7(8) . . ?
C25 C26 C21 121.8(8) . . ?
C27 C26 C21 121.4(8) . . ?
C26 C27 C28 119.7(9) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
N4 C28 C27 123.6(9) . . ?
N4 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C1D N1D C4D 119.5(8) . . ?
C1D N1D C3D 126.0(9) . . ?
C4D N1D C3D 114.4(9) . . ?
O1D C1D N1D 121.2(10) . . ?
O1D C1D C2D 123.3(11) . . ?
N1D C1D C2D 115.5(10) . . ?
C1D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
C1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
N1D C4D H4D1 109.5 . . ?
N1D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
N1D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1D 0.86 1.99 2.827(10) 162.9 1_546 yes
N2 H2 O1D 0.86 2.12 2.955(9) 162.4 1_546 yes

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.130



