# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_190919wj2_0m
_database_code_depnum_ccdc_archive 'CCDC 2102107'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-08-08 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 Cd3 N8 O16, O'
_chemical_formula_sum            'C50 H46 Cd3 N8 O17'
_chemical_formula_weight         1368.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.965(5)
_cell_length_b                   10.598(5)
_cell_length_c                   12.540(6)
_cell_angle_alpha                94.375(8)
_cell_angle_beta                 108.088(7)
_cell_angle_gamma                94.539(8)
_cell_volume                     1247.8(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.399
_cell_measurement_theta_min      2.724
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0879 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.6281. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6194
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2980
_reflns_number_total             4286
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.176
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C25A-C24 = C24-C25
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(N2A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C25A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, N2, N2A, C16, C16A, C17, C17A, C18, C18A, C19, C19A, C20, C20A, C24, C25,
 C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(N2)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=FVAR(1)
 Fixed Sof: O9(0.5)
6.a Riding coordinates:
 O8(H8A,H8B)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19A(H19C,H19D), C20(H20A,H20B), C20A(H20C,H20D), C24(H24A,
 H24B), C24(H24C,H24D), C25(H25A,H25B), C25A(H25C,H25D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C16A(H16A), C17(H17), C17A(H17A), C18(H18), C18A(H18A), C21(H21), C22(H22),
 C23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.38727(6) 0.42071(5) 0.31052(5) 0.0273(2) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 1.500000 1.000000 0.0258(2) Uani 1 2 d S T P . .
O1 O -0.4806(8) 0.2177(6) 0.2551(6) 0.0555(19) Uani 1 1 d . . . . .
O2 O -0.4261(10) 0.1266(7) 0.4121(7) 0.100(4) Uani 1 1 d . . . . .
O3 O -0.9624(7) -0.2487(7) 0.1230(5) 0.0499(17) Uani 1 1 d . . . . .
O4 O -0.6900(6) -0.4233(6) -0.1341(5) 0.0422(15) Uani 1 1 d . . . . .
O5 O -0.8464(6) -0.4206(6) -0.3018(4) 0.0392(15) Uani 1 1 d . . . . .
O6 O -1.4135(5) -0.4625(6) -0.1581(5) 0.0367(15) Uani 1 1 d . . . . .
O7 O -1.3680(6) -0.4656(7) -0.3172(5) 0.0531(19) Uani 1 1 d . . . . .
O8 O -0.3084(6) 0.3612(6) 0.4986(5) 0.0449(16) Uani 1 1 d . . . . .
H8A H -0.253329 0.301004 0.503197 0.067 Uiso 1 1 d R . . . .
H8B H -0.380300 0.325874 0.514497 0.067 Uiso 1 1 d R . . . .
N1 N -0.3131(9) 0.6143(7) 0.4041(7) 0.050(2) Uani 1 1 d . U . . .
N2 N -0.2261(16) 0.7626(14) 0.5464(13) 0.040(4) Uani 0.535(13) 1 d . U . A 1
N2A N -0.1395(18) 0.7586(15) 0.5116(14) 0.043(4) Uani 0.465(13) 1 d . U . A 2
N3 N 0.4242(7) 1.3034(6) 0.9249(6) 0.0329(16) Uani 1 1 d . . . . .
N4 N 0.3023(8) 1.1383(7) 0.8133(7) 0.045(2) Uani 1 1 d . . . . .
C1 C -0.4991(12) 0.1361(9) 0.3140(10) 0.058(3) Uani 1 1 d . . . . .
C2 C -0.6203(11) 0.0312(8) 0.2599(8) 0.048(3) Uani 1 1 d . . . . .
C3 C -0.7103(10) 0.0341(9) 0.1503(8) 0.046(2) Uani 1 1 d . . . . .
H3 H -0.693885 0.100394 0.107508 0.056 Uiso 1 1 calc R . . . .
C4 C -0.8240(10) -0.0595(9) 0.1032(7) 0.040(2) Uani 1 1 d . . . . .
H4 H -0.886428 -0.055661 0.029166 0.048 Uiso 1 1 calc R . . . .
C5 C -0.8464(10) -0.1584(9) 0.1641(7) 0.043(2) Uani 1 1 d . . . . .
C6 C -0.9930(8) -0.3100(8) 0.0153(6) 0.0283(18) Uani 1 1 d . . . . .
C7 C -0.8881(8) -0.3358(8) -0.0320(7) 0.0283(18) Uani 1 1 d . . . . .
H7 H -0.790787 -0.311078 0.008856 0.034 Uiso 1 1 calc R . . . .
C8 C -0.9281(8) -0.3985(7) -0.1403(6) 0.0233(17) Uani 1 1 d . . . . .
C9 C -0.8159(8) -0.4178(8) -0.1967(8) 0.032(2) Uani 1 1 d . . . . .
C10 C -1.0698(8) -0.4390(7) -0.2005(7) 0.0261(17) Uani 1 1 d . . . . .
H10 H -1.096504 -0.481400 -0.274693 0.031 Uiso 1 1 calc R . . . .
C11 C -1.1715(7) -0.4152(7) -0.1479(6) 0.0237(17) Uani 1 1 d . . . . .
C12 C -1.3264(8) -0.4554(8) -0.2120(7) 0.034(2) Uani 1 1 d . . . . .
C13 C -1.1343(8) -0.3515(8) -0.0415(6) 0.0293(18) Uani 1 1 d . . . . .
H13 H -1.205002 -0.336093 -0.007240 0.035 Uiso 1 1 calc R . . . .
C14 C -0.7606(11) -0.1619(9) 0.2723(8) 0.052(3) Uani 1 1 d . . . . .
H14 H -0.777843 -0.227720 0.315274 0.062 Uiso 1 1 calc R . . . .
C15 C -0.6481(12) -0.0678(9) 0.3184(9) 0.060(3) Uani 1 1 d . . . . .
H15 H -0.587510 -0.071454 0.393118 0.072 Uiso 1 1 calc R . . . .
C16 C -0.2225(18) 0.6498(16) 0.4977(14) 0.034(4) Uani 0.535(13) 1 d . U . A 1
H16 H -0.152992 0.596456 0.532608 0.041 Uiso 0.535(13) 1 calc R . . A 1
C16A C -0.157(2) 0.6438(19) 0.4640(17) 0.040(4) Uani 0.465(13) 1 d . U . A 2
H16A H -0.084941 0.589037 0.466275 0.048 Uiso 0.465(13) 1 calc R . . A 2
C17 C -0.344(2) 0.8083(19) 0.4817(16) 0.048(4) Uani 0.535(13) 1 d . U . A 1
H17 H -0.378835 0.886267 0.497420 0.057 Uiso 0.535(13) 1 calc R . . A 1
C17A C -0.265(3) 0.810(2) 0.483(2) 0.044(5) Uani 0.465(13) 1 d . U . A 2
H17A H -0.282422 0.894424 0.500319 0.053 Uiso 0.465(13) 1 calc R . . A 2
C18 C -0.401(2) 0.726(2) 0.394(2) 0.045(5) Uani 0.535(13) 1 d . U . A 1
H18 H -0.484484 0.733754 0.333791 0.054 Uiso 0.535(13) 1 calc R . . A 1
C18A C -0.367(3) 0.705(3) 0.418(2) 0.044(5) Uani 0.465(13) 1 d . U . A 2
H18A H -0.466121 0.709829 0.390698 0.053 Uiso 0.465(13) 1 calc R . . A 2
C19 C -0.116(2) 0.8258(17) 0.6515(14) 0.045(4) Uani 0.535(13) 1 d . U . A 1
H19A H -0.163386 0.869221 0.700484 0.054 Uiso 0.535(13) 1 calc R . . A 1
H19B H -0.062370 0.760647 0.693413 0.054 Uiso 0.535(13) 1 calc R . . A 1
C19A C 0.000(2) 0.829(2) 0.5903(19) 0.051(5) Uani 0.465(13) 1 d . U . A 2
H19C H 0.074545 0.769711 0.605026 0.062 Uiso 0.465(13) 1 calc R . . A 2
H19D H 0.030829 0.899847 0.553414 0.062 Uiso 0.465(13) 1 calc R . . A 2
C20 C -0.019(2) 0.918(2) 0.6244(18) 0.053(5) Uani 0.535(13) 1 d . U . A 1
H20A H -0.070407 0.986253 0.585464 0.064 Uiso 0.535(13) 1 calc R . . A 1
H20B H 0.029050 0.876392 0.575256 0.064 Uiso 0.535(13) 1 calc R . . A 1
C20A C -0.015(2) 0.877(2) 0.693(2) 0.054(5) Uani 0.465(13) 1 d . U . A 2
H20C H -0.044328 0.807015 0.731909 0.065 Uiso 0.465(13) 1 calc R . . A 2
H20D H -0.085714 0.938849 0.680673 0.065 Uiso 0.465(13) 1 calc R . . A 2
C21 C 0.3137(9) 1.2636(8) 0.8347(8) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.251338 1.317431 0.791224 0.046 Uiso 1 1 calc R . . . .
C22 C 0.4092(11) 1.0941(9) 0.8899(10) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.428890 1.008036 0.893937 0.074 Uiso 1 1 calc R . . . .
C23 C 0.4838(10) 1.1964(8) 0.9604(9) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.564872 1.194045 1.024462 0.060 Uiso 1 1 calc R . . . .
C24 C 0.1944(13) 1.0617(11) 0.7172(11) 0.076(4) Uani 1 1 d D U . . .
H24A H 0.142193 1.121396 0.666718 0.092 Uiso 0.535(13) 1 calc R . . A 1
H24B H 0.245114 1.012497 0.674515 0.092 Uiso 0.535(13) 1 calc R . . A 1
H24C H 0.236527 1.035411 0.658203 0.092 Uiso 0.465(13) 1 calc R . . A 2
H24D H 0.114736 1.111650 0.683783 0.092 Uiso 0.465(13) 1 calc R . . A 2
C25 C 0.090(2) 0.9728(19) 0.740(2) 0.055(5) Uani 0.535(13) 1 d D U . A 1
H25A H 0.041436 1.017274 0.787394 0.066 Uiso 0.535(13) 1 calc R . . A 1
H25B H 0.136675 0.903389 0.780264 0.066 Uiso 0.535(13) 1 calc R . . A 1
C25A C 0.142(3) 0.944(2) 0.764(2) 0.065(6) Uani 0.465(13) 1 d D U . A 2
H25C H 0.142885 0.969845 0.841866 0.078 Uiso 0.465(13) 1 calc R . . A 2
H25D H 0.210201 0.880329 0.768536 0.078 Uiso 0.465(13) 1 calc R . . A 2
O9 O 0.022(2) 0.691(2) 0.400(2) 0.114(7) Uani 0.5 1 d . . . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.243(7) . ?
Cd1 O4 2.560(6) 2_455 ?
Cd1 O5 2.365(6) 2_455 ?
Cd1 O6 2.388(6) 2_355 ?
Cd1 O7 2.547(6) 2_355 ?
Cd1 O8 2.394(6) . ?
Cd1 N1 2.233(8) . ?
Cd2 O4 2.356(6) 1_676 ?
Cd2 O4 2.356(6) 2_566 ?
Cd2 O6 2.441(5) 2_466 ?
Cd2 O6 2.441(5) 1_776 ?
Cd2 N3 2.193(7) 2_687 ?
Cd2 N3 2.192(7) . ?
O1 C1 1.219(12) . ?
O2 C1 1.235(12) . ?
O3 C5 1.378(11) . ?
O3 C6 1.386(9) . ?
O4 C9 1.265(9) . ?
O5 C9 1.255(10) . ?
O6 C12 1.256(9) . ?
O7 C12 1.247(10) . ?
N1 C16 1.246(17) . ?
N1 C16A 1.50(2) . ?
N1 C18 1.52(2) . ?
N1 C18A 1.17(3) . ?
N2 C16 1.31(2) . ?
N2 C17 1.35(2) . ?
N2 C19 1.50(2) . ?
N2A C16A 1.29(2) . ?
N2A C17A 1.36(3) . ?
N2A C19A 1.53(3) . ?
N3 C21 1.323(11) . ?
N3 C23 1.363(11) . ?
N4 C21 1.323(11) . ?
N4 C22 1.337(12) . ?
N4 C24 1.475(13) . ?
C1 C2 1.523(13) . ?
C2 C3 1.392(12) . ?
C2 C15 1.383(14) . ?
C3 C4 1.391(13) . ?
C4 C5 1.386(13) . ?
C5 C14 1.366(13) . ?
C6 C7 1.387(10) . ?
C6 C13 1.384(10) . ?
C7 C8 1.388(11) . ?
C8 C9 1.516(10) . ?
C8 C10 1.394(10) . ?
C10 C11 1.398(10) . ?
C11 C12 1.512(10) . ?
C11 C13 1.374(11) . ?
C14 C15 1.385(13) . ?
C17 C18 1.30(3) . ?
C17A C18A 1.44(4) . ?
C19 C20 1.45(3) . ?
C19A C20A 1.40(3) . ?
C20 C25 1.55(3) . ?
C20A C25A 1.61(3) . ?
C22 C23 1.351(13) . ?
C24 C25 1.458(16) . ?
C24 C25A 1.540(17) . ?

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 O4 89.4(2) . 2_455 ?
O1 Cd1 O5 103.5(3) . 2_455 ?
O1 Cd1 O6 83.1(2) . 2_355 ?
O1 Cd1 O7 86.6(3) . 2_355 ?
O1 Cd1 O8 87.0(2) . . ?
O5 Cd1 O4 52.84(17) 2_455 2_455 ?
O5 Cd1 O6 124.25(18) 2_455 2_355 ?
O5 Cd1 O7 169.2(2) 2_455 2_355 ?
O5 Cd1 O8 89.9(2) 2_455 . ?
O6 Cd1 O4 72.29(18) 2_355 2_455 ?
O6 Cd1 O7 52.25(18) 2_355 2_355 ?
O6 Cd1 O8 145.74(19) 2_355 . ?
O7 Cd1 O4 124.48(17) 2_355 2_455 ?
O8 Cd1 O4 140.5(2) . 2_455 ?
O8 Cd1 O7 94.6(2) . 2_355 ?
N1 Cd1 O1 165.1(3) . . ?
N1 Cd1 O4 105.5(3) . 2_455 ?
N1 Cd1 O5 85.6(3) . 2_455 ?
N1 Cd1 O6 101.7(3) . 2_355 ?
N1 Cd1 O7 85.4(3) . 2_355 ?
N1 Cd1 O8 81.1(3) . . ?
O4 Cd2 O4 180.0 1_676 2_566 ?
O4 Cd2 O6 75.0(2) 1_676 1_776 ?
O4 Cd2 O6 105.0(2) 1_676 2_466 ?
O4 Cd2 O6 75.0(2) 2_566 2_466 ?
O4 Cd2 O6 105.0(2) 2_566 1_776 ?
O6 Cd2 O6 180.0 1_776 2_466 ?
N3 Cd2 O4 88.9(2) . 2_566 ?
N3 Cd2 O4 88.9(2) 2_687 1_676 ?
N3 Cd2 O4 91.1(2) 2_687 2_566 ?
N3 Cd2 O4 91.1(2) . 1_676 ?
N3 Cd2 O6 90.6(2) 2_687 1_776 ?
N3 Cd2 O6 89.4(2) . 1_776 ?
N3 Cd2 O6 89.4(2) 2_687 2_466 ?
N3 Cd2 O6 90.6(2) . 2_466 ?
N3 Cd2 N3 180.0 . 2_687 ?
C1 O1 Cd1 127.7(6) . . ?
C5 O3 C6 119.1(6) . . ?
Cd2 O4 Cd1 104.2(2) 1_434 2_455 ?
C9 O4 Cd1 88.1(5) . 2_455 ?
C9 O4 Cd2 158.4(6) . 1_434 ?
C9 O5 Cd1 97.4(4) . 2_455 ?
Cd1 O6 Cd2 106.95(19) 2_355 1_334 ?
C12 O6 Cd1 95.4(5) . 2_355 ?
C12 O6 Cd2 157.5(5) . 1_334 ?
C12 O7 Cd1 88.2(5) . 2_355 ?
C16 N1 Cd1 131.1(10) . . ?
C16 N1 C18 99.1(14) . . ?
C16A N1 Cd1 116.9(9) . . ?
C18 N1 Cd1 125.5(10) . . ?
C18A N1 Cd1 135.6(15) . . ?
C18A N1 C16A 107.4(17) . . ?
C16 N2 C17 106.5(15) . . ?
C16 N2 C19 124.9(16) . . ?
C17 N2 C19 128.6(15) . . ?
C16A N2A C17A 110.1(18) . . ?
C16A N2A C19A 125.8(18) . . ?
C17A N2A C19A 124.1(17) . . ?
C21 N3 Cd2 127.7(6) . . ?
C21 N3 C23 105.4(7) . . ?
C23 N3 Cd2 126.9(6) . . ?
C21 N4 C22 108.5(8) . . ?
C21 N4 C24 125.4(8) . . ?
C22 N4 C24 126.0(9) . . ?
O1 C1 O2 126.7(10) . . ?
O1 C1 C2 116.9(9) . . ?
O2 C1 C2 116.3(10) . . ?
C3 C2 C1 120.8(9) . . ?
C15 C2 C1 121.6(8) . . ?
C15 C2 C3 117.6(9) . . ?
C4 C3 C2 120.4(9) . . ?
C5 C4 C3 120.2(8) . . ?
O3 C5 C4 121.9(8) . . ?
C14 C5 O3 117.5(9) . . ?
C14 C5 C4 120.3(9) . . ?
O3 C6 C7 122.5(7) . . ?
C13 C6 O3 116.5(7) . . ?
C13 C6 C7 120.9(7) . . ?
C6 C7 C8 118.7(7) . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 C10 121.6(7) . . ?
C10 C8 C9 119.1(7) . . ?
O4 C9 C8 117.9(8) . . ?
O5 C9 O4 121.5(7) . . ?
O5 C9 C8 120.5(7) . . ?
C8 C10 C11 117.7(7) . . ?
C10 C11 C12 118.9(7) . . ?
C13 C11 C10 121.6(7) . . ?
C13 C11 C12 119.4(7) . . ?
O6 C12 C11 118.8(7) . . ?
O7 C12 O6 120.9(7) . . ?
O7 C12 C11 119.7(7) . . ?
C11 C13 C6 119.4(7) . . ?
C5 C14 C15 118.9(10) . . ?
C2 C15 C14 122.6(9) . . ?
N1 C16 N2 118.0(16) . . ?
N2A C16A N1 105.8(16) . . ?
C18 C17 N2 107.1(18) . . ?
N2A C17A C18A 104(2) . . ?
C17 C18 N1 109.0(18) . . ?
N1 C18A C17A 113(2) . . ?
C20 C19 N2 110.7(15) . . ?
C20A C19A N2A 111.0(19) . . ?
C19 C20 C25 105.0(16) . . ?
C19A C20A C25A 104(2) . . ?
N3 C21 N4 110.6(8) . . ?
N4 C22 C23 106.3(9) . . ?
C22 C23 N3 109.2(9) . . ?
N4 C24 C25A 106.6(14) . . ?
C25 C24 N4 118.6(13) . . ?
C24 C25 C20 107.3(16) . . ?
C24 C25A C20A 116.0(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -31.1(18) . . . . ?
Cd1 O1 C1 C2 152.0(7) . . . . ?
Cd1 O4 C9 O5 3.7(8) 2_455 . . . ?
Cd1 O4 C9 C8 -172.1(6) 2_455 . . . ?
Cd1 O5 C9 O4 -4.0(9) 2_455 . . . ?
Cd1 O5 C9 C8 171.7(6) 2_455 . . . ?
Cd1 O6 C12 O7 -18.9(9) 2_355 . . . ?
Cd1 O6 C12 C11 152.4(6) 2_355 . . . ?
Cd1 O7 C12 O6 17.6(9) 2_355 . . . ?
Cd1 O7 C12 C11 -153.6(7) 2_355 . . . ?
Cd1 N1 C16 N2 -161.8(11) . . . . ?
Cd1 N1 C16A N2A -179.7(12) . . . . ?
Cd1 N1 C18 C17 160.8(15) . . . . ?
Cd1 N1 C18A C17A -176.5(13) . . . . ?
Cd2 O4 C9 O5 -122.0(14) 1_434 . . . ?
Cd2 O4 C9 C8 62.2(18) 1_434 . . . ?
Cd2 O6 C12 O7 156.0(11) 1_334 . . . ?
Cd2 O6 C12 C11 -32.7(19) 1_334 . . . ?
Cd2 N3 C21 N4 178.8(6) . . . . ?
Cd2 N3 C23 C22 -177.7(7) . . . . ?
O1 C1 C2 C3 -3.8(16) . . . . ?
O1 C1 C2 C15 178.3(11) . . . . ?
O2 C1 C2 C3 179.0(11) . . . . ?
O2 C1 C2 C15 1.1(17) . . . . ?
O3 C5 C14 C15 -176.1(9) . . . . ?
O3 C6 C7 C8 179.5(7) . . . . ?
O3 C6 C13 C11 -178.7(7) . . . . ?
N2 C17 C18 N1 1(3) . . . . ?
N2 C19 C20 C25 -178.7(16) . . . . ?
N2A C17A C18A N1 -5(3) . . . . ?
N2A C19A C20A C25A 179.1(17) . . . . ?
N4 C22 C23 N3 -1.5(13) . . . . ?
N4 C24 C25 C20 173.5(14) . . . . ?
N4 C24 C25A C20A 156(2) . . . . ?
C1 C2 C3 C4 -177.5(9) . . . . ?
C1 C2 C15 C14 177.7(11) . . . . ?
C2 C3 C4 C5 -1.7(14) . . . . ?
C3 C2 C15 C14 -0.3(17) . . . . ?
C3 C4 C5 O3 176.1(8) . . . . ?
C3 C4 C5 C14 2.7(14) . . . . ?
C4 C5 C14 C15 -2.4(16) . . . . ?
C5 O3 C6 C7 32.5(12) . . . . ?
C5 O3 C6 C13 -151.1(8) . . . . ?
C5 C14 C15 C2 1.2(17) . . . . ?
C6 O3 C5 C4 50.6(12) . . . . ?
C6 O3 C5 C14 -135.8(9) . . . . ?
C6 C7 C8 C9 175.1(7) . . . . ?
C6 C7 C8 C10 -2.0(12) . . . . ?
C7 C6 C13 C11 -2.3(12) . . . . ?
C7 C8 C9 O4 27.1(11) . . . . ?
C7 C8 C9 O5 -148.8(8) . . . . ?
C7 C8 C10 C11 -0.4(12) . . . . ?
C8 C10 C11 C12 178.6(7) . . . . ?
C8 C10 C11 C13 1.5(12) . . . . ?
C9 C8 C10 C11 -177.4(7) . . . . ?
C10 C8 C9 O4 -155.8(7) . . . . ?
C10 C8 C9 O5 28.3(12) . . . . ?
C10 C11 C12 O6 163.1(8) . . . . ?
C10 C11 C12 O7 -25.5(12) . . . . ?
C10 C11 C13 C6 -0.1(12) . . . . ?
C12 C11 C13 C6 -177.3(7) . . . . ?
C13 C6 C7 C8 3.4(12) . . . . ?
C13 C11 C12 O6 -19.7(12) . . . . ?
C13 C11 C12 O7 151.7(9) . . . . ?
C15 C2 C3 C4 0.5(15) . . . . ?
C16 N1 C18 C17 2(2) . . . . ?
C16 N2 C17 C18 -4(2) . . . . ?
C16 N2 C19 C20 100(2) . . . . ?
C16A N1 C18A C17A 2(3) . . . . ?
C16A N2A C17A C18A 6(3) . . . . ?
C16A N2A C19A C20A -126(2) . . . . ?
C17 N2 C16 N1 6(2) . . . . ?
C17 N2 C19 C20 -78(2) . . . . ?
C17A N2A C16A N1 -4(2) . . . . ?
C17A N2A C19A C20A 53(3) . . . . ?
C18 N1 C16 N2 -5(2) . . . . ?
C18A N1 C16A N2A 1(2) . . . . ?
C19 N2 C16 N1 -172.6(15) . . . . ?
C19 N2 C17 C18 175(2) . . . . ?
C19 C20 C25 C24 177.2(16) . . . . ?
C19A N2A C16A N1 175.1(17) . . . . ?
C19A N2A C17A C18A -174(2) . . . . ?
C19A C20A C25A C24 66(3) . . . . ?
C21 N3 C23 C22 0.8(11) . . . . ?
C21 N4 C22 C23 1.7(13) . . . . ?
C21 N4 C24 C25 -114.5(15) . . . . ?
C21 N4 C24 C25A -137.1(15) . . . . ?
C22 N4 C21 N3 -1.2(11) . . . . ?
C22 N4 C24 C25 69.3(19) . . . . ?
C22 N4 C24 C25A 46.8(19) . . . . ?
C23 N3 C21 N4 0.3(10) . . . . ?
C24 N4 C21 N3 -177.9(9) . . . . ?
C24 N4 C22 C23 178.3(10) . . . . ?

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

data_yyyy_sq
_database_code_depnum_ccdc_archive 'CCDC 2102110'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-08-08 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 Cd N5 O8'
_chemical_formula_sum            'C33 H23 Cd N5 O8'
_chemical_formula_weight         729.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.256(2)
_cell_length_b                   12.989(3)
_cell_length_c                   14.013(3)
_cell_angle_alpha                63.783(4)
_cell_angle_beta                 81.400(3)
_cell_angle_gamma                82.923(4)
_cell_volume                     1652.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.256
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0579 before and 0.0416 after correction. The Ratio of minimum to maximum transmission is 0.8955. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10055
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5020
_reflns_number_total             7196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C3(H3A), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.05849(3) 0.67888(3) 0.79140(3) 0.02723(13) Uani 1 1 d . . . . .
O1 O 0.2202(3) 0.5350(3) 0.8564(3) 0.0363(9) Uani 1 1 d . . . . .
O2 O 0.3082(3) 0.7027(4) 0.7938(4) 0.0473(11) Uani 1 1 d . . . . .
O3 O 0.9195(3) 0.5297(3) 0.8460(3) 0.0403(10) Uani 1 1 d . . . . .
O4 O 0.8076(3) 0.6975(3) 0.7753(3) 0.0419(10) Uani 1 1 d . . . . .
O5 O 0.5765(4) 0.2353(3) 1.0178(3) 0.0393(9) Uani 1 1 d . . . . .
O6 O 0.7750(4) -0.2213(4) 0.9746(4) 0.0599(13) Uani 1 1 d . . . . .
O7 O 0.7071(5) -0.1178(4) 0.8120(4) 0.0618(13) Uani 1 1 d . . . . .
H7 H 0.738258 -0.174720 0.803333 0.093 Uiso 1 1 calc GR . . . .
O1W O 0.0161(4) 0.6635(4) 0.9677(3) 0.0471(11) Uani 1 1 d . . . . .
H1WA H -0.061370 0.703970 0.979297 0.071 Uiso 1 1 d GR . . . .
H1WB H 0.049687 0.582918 1.014867 0.071 Uiso 1 1 d GR . . . .
N1 N 0.0358(4) 0.8710(4) 0.7303(4) 0.0349(10) Uani 1 1 d . . . . .
N2 N 0.0658(4) 1.0453(4) 0.7064(4) 0.0352(11) Uani 1 1 d . . . . .
N3 N 0.2844(4) 1.4026(4) 0.7294(4) 0.0362(11) Uani 1 1 d . . . . .
H3 H 0.255259 1.451124 0.755252 0.043 Uiso 1 1 calc R . . . .
N4 N 0.7624(4) 1.3439(4) 0.5081(4) 0.0340(10) Uani 1 1 d . . . . .
N5 N 0.8928(4) 1.3198(4) 0.3778(4) 0.0382(11) Uani 1 1 d . . . . .
C1 C 0.5652(4) 0.5895(5) 0.8339(4) 0.0263(11) Uani 1 1 d . . . . .
H1 H 0.561341 0.669271 0.796553 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4499(4) 0.5310(4) 0.8676(4) 0.0243(11) Uani 1 1 d . . . . .
C3 C 0.4550(4) 0.4122(5) 0.9250(4) 0.0296(12) Uani 1 1 d . . . . .
H3A H 0.377679 0.373449 0.947897 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5765(5) 0.3514(5) 0.9480(4) 0.0297(12) Uani 1 1 d . . . . .
C5 C 0.6920(5) 0.4087(5) 0.9130(4) 0.0304(12) Uani 1 1 d . . . . .
H5 H 0.773133 0.367503 0.927378 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6867(4) 0.5276(4) 0.8565(4) 0.0250(11) Uani 1 1 d . . . . .
C7 C 0.3182(5) 0.5955(5) 0.8381(4) 0.0313(12) Uani 1 1 d . . . . .
C8 C 0.8114(4) 0.5904(5) 0.8232(4) 0.0307(12) Uani 1 1 d . . . . .
C9 C 0.6233(5) 0.1541(5) 0.9814(5) 0.0354(13) Uani 1 1 d . . . . .
C10 C 0.6477(6) 0.0456(5) 1.0615(5) 0.0487(15) Uani 1 1 d . . . . .
H10 H 0.639677 0.033644 1.132561 0.058 Uiso 1 1 calc R . . . .
C11 C 0.6838(6) -0.0445(5) 1.0348(5) 0.0513(16) Uani 1 1 d . . . . .
H11 H 0.701123 -0.117495 1.088479 0.062 Uiso 1 1 calc R . . . .
C12 C 0.6953(5) -0.0290(5) 0.9291(5) 0.0433(15) Uani 1 1 d . . . . .
C13 C 0.6707(6) 0.0818(5) 0.8490(5) 0.0430(14) Uani 1 1 d . . . . .
H13 H 0.678507 0.094141 0.777833 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6348(6) 0.1732(5) 0.8758(5) 0.0427(14) Uani 1 1 d . . . . .
H14 H 0.618484 0.246800 0.822698 0.051 Uiso 1 1 calc R . . . .
C15 C 0.7300(5) -0.1304(5) 0.9077(6) 0.0456(15) Uani 1 1 d . . . . .
C16 C 0.0921(6) 0.9332(5) 0.7629(5) 0.0452(15) Uani 1 1 d . . . . .
H16 H 0.144462 0.902499 0.819148 0.054 Uiso 1 1 calc R . . . .
C17 C -0.0289(7) 0.9469(6) 0.6472(6) 0.061(2) Uani 1 1 d . . . . .
H17 H -0.078043 0.927773 0.607378 0.074 Uiso 1 1 calc R . . . .
C18 C -0.0112(8) 1.0552(6) 0.6311(6) 0.072(2) Uani 1 1 d . . . . .
H18 H -0.044903 1.123126 0.578749 0.087 Uiso 1 1 calc R . . . .
C19 C 0.1193(5) 1.1383(5) 0.7154(5) 0.0361(13) Uani 1 1 d . . . . .
C20 C 0.2470(5) 1.1647(5) 0.6728(4) 0.0352(13) Uani 1 1 d . . . . .
H20 H 0.298596 1.123408 0.639365 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2972(5) 1.2555(4) 0.6811(4) 0.0314(12) Uani 1 1 d . . . . .
C22 C 0.2135(5) 1.3170(5) 0.7324(4) 0.0341(12) Uani 1 1 d . . . . .
C23 C 0.0852(5) 1.2892(5) 0.7754(5) 0.0433(15) Uani 1 1 d . . . . .
H23 H 0.032452 1.330033 0.808625 0.052 Uiso 1 1 calc R . . . .
C24 C 0.0380(6) 1.1982(5) 0.7671(5) 0.0444(15) Uani 1 1 d . . . . .
H24 H -0.047552 1.176641 0.795807 0.053 Uiso 1 1 calc R . . . .
C25 C 0.4094(5) 1.3977(4) 0.6783(4) 0.0302(12) Uani 1 1 d . . . . .
C26 C 0.4220(5) 1.3076(4) 0.6471(4) 0.0291(11) Uani 1 1 d . . . . .
C27 C 0.5406(5) 1.2857(4) 0.5942(4) 0.0327(12) Uani 1 1 d . . . . .
H27 H 0.551312 1.224522 0.575523 0.039 Uiso 1 1 calc R . . . .
C28 C 0.6425(5) 1.3575(5) 0.5699(4) 0.0324(12) Uani 1 1 d . . . . .
C29 C 0.6284(5) 1.4482(5) 0.6006(4) 0.0369(13) Uani 1 1 d . . . . .
H29 H 0.698284 1.494710 0.583886 0.044 Uiso 1 1 calc R . . . .
C30 C 0.5128(6) 1.4691(5) 0.6547(4) 0.0376(13) Uani 1 1 d . . . . .
H30 H 0.503552 1.528947 0.675149 0.045 Uiso 1 1 calc R . . . .
C31 C 0.7721(5) 1.3131(5) 0.4278(4) 0.0351(13) Uani 1 1 d . . . . .
H31 H 0.701665 1.289471 0.409243 0.042 Uiso 1 1 calc R . . . .
C32 C 0.8868(6) 1.3720(6) 0.5102(5) 0.0469(15) Uani 1 1 d . . . . .
H32 H 0.911775 1.396643 0.557491 0.056 Uiso 1 1 calc R . . . .
C33 C 0.9650(6) 1.3570(5) 0.4309(5) 0.0447(15) Uani 1 1 d . . . . .
H33 H 1.054549 1.369738 0.414146 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O1 2.293(3) . ?
Cd01 O2 2.625(4) . ?
Cd01 O3 2.327(4) 1_455 ?
Cd01 O4 2.589(4) 1_455 ?
Cd01 O1W 2.365(4) . ?
Cd01 N1 2.246(4) . ?
Cd01 N5 2.342(4) 2_676 ?
O1 C7 1.278(6) . ?
O2 C7 1.247(7) . ?
O3 Cd01 2.327(4) 1_655 ?
O3 C8 1.273(6) . ?
O4 Cd01 2.589(4) 1_655 ?
O4 C8 1.248(7) . ?
O5 C4 1.388(6) . ?
O5 C9 1.371(6) . ?
O6 C15 1.226(7) . ?
O7 H7 0.8200 . ?
O7 C15 1.332(8) . ?
O1W H1WA 0.9317 . ?
O1W H1WB 1.0098 . ?
N1 C16 1.309(6) . ?
N1 C17 1.350(8) . ?
N2 C16 1.329(7) . ?
N2 C18 1.363(7) . ?
N2 C19 1.447(6) . ?
N3 H3 0.8600 . ?
N3 C22 1.384(7) . ?
N3 C25 1.381(6) . ?
N4 C28 1.435(6) . ?
N4 C31 1.338(6) . ?
N4 C32 1.377(7) . ?
N5 Cd01 2.342(4) 2_676 ?
N5 C31 1.320(6) . ?
N5 C33 1.380(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(6) . ?
C1 C6 1.395(6) . ?
C2 C3 1.388(7) . ?
C2 C7 1.510(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.390(7) . ?
C4 C5 1.385(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C6 C8 1.503(7) . ?
C9 C10 1.382(8) . ?
C9 C14 1.378(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(8) . ?
C12 C13 1.401(8) . ?
C12 C15 1.467(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.353(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(7) . ?
C19 C24 1.408(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.401(7) . ?
C21 C22 1.430(7) . ?
C21 C26 1.438(7) . ?
C22 C23 1.383(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.404(7) . ?
C25 C30 1.401(7) . ?
C26 C27 1.395(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(7) . ?
C28 C29 1.407(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.344(8) . ?
C33 H33 0.9300 . ?

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 Cd01 O2 52.93(13) . . ?
O1 Cd01 O3 84.94(13) . 1_455 ?
O1 Cd01 O4 137.92(13) . 1_455 ?
O1 Cd01 O1W 85.82(13) . . ?
O1 Cd01 N5 90.31(15) . 2_676 ?
O3 Cd01 O2 137.87(13) 1_455 . ?
O3 Cd01 O4 52.99(12) 1_455 1_455 ?
O3 Cd01 O1W 87.13(14) 1_455 . ?
O3 Cd01 N5 90.87(15) 1_455 2_676 ?
O4 Cd01 O2 169.09(12) 1_455 . ?
O1W Cd01 O2 89.01(13) . . ?
O1W Cd01 O4 90.83(13) . 1_455 ?
N1 Cd01 O1 137.55(14) . . ?
N1 Cd01 O2 84.97(14) . . ?
N1 Cd01 O3 136.79(14) . 1_455 ?
N1 Cd01 O4 84.13(14) . 1_455 ?
N1 Cd01 O1W 88.61(16) . . ?
N1 Cd01 N5 95.38(17) . 2_676 ?
N5 Cd01 O2 89.99(15) 2_676 . ?
N5 Cd01 O4 90.92(14) 2_676 1_455 ?
N5 Cd01 O1W 175.79(15) 2_676 . ?
C7 O1 Cd01 99.7(3) . . ?
C7 O2 Cd01 85.0(3) . . ?
C8 O3 Cd01 98.1(3) . 1_655 ?
C8 O4 Cd01 86.6(3) . 1_655 ?
C9 O5 C4 120.2(4) . . ?
C15 O7 H7 109.5 . . ?
Cd01 O1W H1WA 113.8 . . ?
Cd01 O1W H1WB 105.1 . . ?
H1WA O1W H1WB 128.3 . . ?
C16 N1 Cd01 126.6(4) . . ?
C16 N1 C17 105.7(5) . . ?
C17 N1 Cd01 127.5(4) . . ?
C16 N2 C18 106.1(5) . . ?
C16 N2 C19 127.0(5) . . ?
C18 N2 C19 126.6(5) . . ?
C22 N3 H3 125.5 . . ?
C25 N3 H3 125.5 . . ?
C25 N3 C22 109.0(4) . . ?
C31 N4 C28 126.0(4) . . ?
C31 N4 C32 106.1(4) . . ?
C32 N4 C28 127.5(5) . . ?
C31 N5 Cd01 123.4(4) . 2_676 ?
C31 N5 C33 104.6(4) . . ?
C33 N5 Cd01 129.6(4) . 2_676 ?
C2 C1 H1 120.3 . . ?
C2 C1 C6 119.4(5) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 C7 120.3(5) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C7 119.2(4) . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C4 C3 H3A 120.2 . . ?
O5 C4 C3 117.8(5) . . ?
C5 C4 O5 121.4(4) . . ?
C5 C4 C3 120.3(5) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C8 119.8(5) . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 C8 120.1(4) . . ?
O1 C7 C2 116.7(5) . . ?
O2 C7 O1 122.3(5) . . ?
O2 C7 C2 120.9(5) . . ?
O3 C8 C6 117.2(5) . . ?
O4 C8 O3 122.0(5) . . ?
O4 C8 C6 120.8(4) . . ?
O5 C9 C10 114.2(5) . . ?
O5 C9 C14 124.4(5) . . ?
C14 C9 C10 121.2(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(6) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 118.5(5) . . ?
C11 C12 C15 118.1(6) . . ?
C13 C12 C15 123.4(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(6) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.6(6) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O6 C15 O7 122.4(6) . . ?
O6 C15 C12 121.9(7) . . ?
O7 C15 C12 115.7(6) . . ?
N1 C16 N2 112.3(5) . . ?
N1 C16 H16 123.9 . . ?
N2 C16 H16 123.9 . . ?
N1 C17 H17 125.3 . . ?
N1 C17 C18 109.3(6) . . ?
C18 C17 H17 125.3 . . ?
N2 C18 H18 126.7 . . ?
C17 C18 N2 106.6(6) . . ?
C17 C18 H18 126.7 . . ?
C20 C19 N2 118.6(5) . . ?
C20 C19 C24 122.8(5) . . ?
C24 C19 N2 118.6(5) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(5) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 C26 134.2(5) . . ?
C22 C21 C26 107.0(4) . . ?
N3 C22 C21 108.0(5) . . ?
C23 C22 N3 129.6(5) . . ?
C23 C22 C21 122.4(5) . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.8(5) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
N3 C25 C26 109.7(5) . . ?
N3 C25 C30 128.8(5) . . ?
C30 C25 C26 121.5(5) . . ?
C25 C26 C21 106.4(4) . . ?
C27 C26 C21 133.6(5) . . ?
C27 C26 C25 120.0(5) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(5) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 N4 120.3(5) . . ?
C27 C28 C29 121.2(5) . . ?
C29 C28 N4 118.5(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 121.0 . . ?
C29 C30 C25 118.0(5) . . ?
C29 C30 H30 121.0 . . ?
N4 C31 H31 123.7 . . ?
N5 C31 N4 112.6(5) . . ?
N5 C31 H31 123.7 . . ?
N4 C32 H32 126.6 . . ?
C33 C32 N4 106.7(5) . . ?
C33 C32 H32 126.6 . . ?
N5 C33 H33 125.0 . . ?
C32 C33 N5 109.9(5) . . ?
C32 C33 H33 125.0 . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2102109'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-08-08 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H42 Cd3 N12 O14'
_chemical_formula_sum            'C62 H42 Cd3 N12 O14'
_chemical_formula_weight         1516.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0981(7)
_cell_length_b                   11.7986(7)
_cell_length_c                   12.4956(6)
_cell_angle_alpha                86.098(4)
_cell_angle_beta                 76.446(5)
_cell_angle_gamma                72.064(5)
_cell_volume                     1376.96(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      72.9150
_cell_measurement_theta_min      3.9320
_shelx_estimated_absorpt_T_max   0.383
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    9.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7827
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.978
_diffrn_reflns_theta_max         65.978
_diffrn_reflns_theta_min         3.639
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  33.00   1.00    2.00    --  -39.95  57.00   0.00  101
  2  ω    -64.00  32.00   1.00    2.00    --  -39.95  38.00 120.00   96
  3  ω    -36.00  73.00   1.00    2.00    --   39.95 -77.00-180.00  109
  4  ω     24.00 157.00   1.00    2.00    --  105.48 -15.00 120.00  133
  5  ω     94.00 178.00   1.00    2.00    --  105.48  45.00 120.00   84
  6  ω     71.00 101.00   1.00    2.00    --  105.48 -94.00 150.00   30
  7  ω     84.00 114.00   1.00    2.00    --  105.48-125.00 -60.00   30
  8  ω     38.00  65.00   1.00    2.00    --  105.48 -94.00 150.00   27
  9  ω     42.00 126.00   1.00    2.00    --  105.48 -30.00 -60.00   84
 10  ω     33.00 131.00   1.00    2.00    --  105.48 -61.00  60.00   98
 11  ω     41.00 127.00   1.00    2.00    --  105.48 -61.00-180.00   86
 12  ω     87.00 109.00   1.00    2.00    --  105.48-125.00  90.00   22
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110314000
_diffrn_orient_matrix_UB_12      -0.1284579000
_diffrn_orient_matrix_UB_13      0.0393920000
_diffrn_orient_matrix_UB_21      -0.1495923000
_diffrn_orient_matrix_UB_22      0.0153092000
_diffrn_orient_matrix_UB_23      -0.0195775000
_diffrn_orient_matrix_UB_31      0.0677739000
_diffrn_orient_matrix_UB_32      -0.0457012000
_diffrn_orient_matrix_UB_33      -0.1190140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4009
_reflns_number_total             4742
_reflns_odcompleteness_completeness 94.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+1.3402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C21(H21), C23(H23),
  C26(H26), C27(H27), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 1.5000 1.0000 0.02573(15) Uani 1 2 d S T P . .
Cd2 Cd 1.13486(4) 0.43346(3) 0.71095(3) 0.03063(14) Uani 1 1 d . . . . .
O1 O 0.8759(4) 0.4288(4) 0.6982(4) 0.0415(10) Uani 1 1 d . . . . .
O2 O 0.9212(4) 0.4984(4) 0.8389(3) 0.0374(9) Uani 1 1 d . . . . .
O3 O 0.3542(4) 0.4475(4) 0.7268(4) 0.0481(11) Uani 1 1 d . . . . .
O4 O 0.1954(4) 0.5339(4) 0.8754(4) 0.0420(10) Uani 1 1 d . . . . .
O5 O 0.4480(4) 0.7670(3) 1.0345(3) 0.0375(9) Uani 1 1 d . . . . .
O6 O 0.1883(5) 1.2637(3) 0.8155(3) 0.0421(10) Uani 1 1 d . . . . .
O7 O 0.1075(4) 1.3068(3) 0.9953(3) 0.0380(9) Uani 1 1 d . . . . .
N1 N 1.2118(5) 0.3129(4) 0.5627(4) 0.0389(11) Uani 1 1 d . . . . .
N2 N 1.2950(5) 0.1377(5) 0.4785(4) 0.0468(13) Uani 1 1 d . . . . .
N3 N 1.4066(7) -0.0355(7) 0.3622(6) 0.075(2) Uani 1 1 d . . . . .
N4 N 1.0773(6) 0.6296(4) 0.6525(5) 0.0447(12) Uani 1 1 d . . . . .
N5 N 1.0185(6) 0.8255(5) 0.6738(5) 0.0481(13) Uani 1 1 d . . . . .
N6 N 0.9254(7) 1.0303(5) 0.6688(6) 0.0651(18) Uani 1 1 d . . . . .
C1 C 1.0759(8) 0.6833(6) 0.5504(6) 0.0520(17) Uani 1 1 d . . . . .
H1 H 1.0970 0.6436 0.4839 0.062 Uiso 1 1 calc R . . . .
C2 C 1.0384(8) 0.8043(6) 0.5634(6) 0.0532(17) Uani 1 1 d . . . . .
H2 H 1.0282 0.8612 0.5081 0.064 Uiso 1 1 calc R . . . .
C3 C 1.0419(7) 0.7190(5) 0.7230(6) 0.0474(16) Uani 1 1 d . . . . .
H3 H 1.0342 0.7088 0.7984 0.057 Uiso 1 1 calc R . . . .
C4 C 0.9869(7) 0.9396(6) 0.7226(6) 0.0510(17) Uani 1 1 d . . . . .
C5 C 1.0248(8) 0.9462(7) 0.8205(7) 0.062(2) Uani 1 1 d . . . . .
H5 H 1.0722 0.8786 0.8549 0.075 Uiso 1 1 calc R . . . .
C6 C 0.9880(9) 1.0603(8) 0.8652(8) 0.074(2) Uani 1 1 d . . . . .
H6 H 1.0087 1.0695 0.9322 0.088 Uiso 1 1 calc R . . . .
C7 C 0.9221(9) 1.1581(7) 0.8117(8) 0.069(2) Uani 1 1 d . . . . .
H7 H 0.8975 1.2341 0.8408 0.083 Uiso 1 1 calc R . . . .
C8 C 0.8937(10) 1.1409(7) 0.7151(8) 0.076(3) Uani 1 1 d . . . . .
H8 H 0.8502 1.2075 0.6775 0.091 Uiso 1 1 calc R . . . .
C9 C 1.2388(6) 0.1974(6) 0.5761(5) 0.0422(15) Uani 1 1 d . . . . .
H9 H 1.2217 0.1607 0.6440 0.051 Uiso 1 1 calc R . . . .
C10 C 1.2544(7) 0.3312(7) 0.4503(6) 0.058(2) Uani 1 1 d . . . . .
H10 H 1.2496 0.4045 0.4162 0.069 Uiso 1 1 calc R . . . .
C11 C 1.3039(8) 0.2242(7) 0.3992(6) 0.0559(18) Uani 1 1 d . . . . .
H11 H 1.3380 0.2110 0.3239 0.067 Uiso 1 1 calc R . . . .
C12 C 1.3401(6) 0.0115(7) 0.4662(6) 0.0514(18) Uani 1 1 d . . . . .
C13 C 1.3171(7) -0.0522(6) 0.5561(6) 0.0499(17) Uani 1 1 d . . . . .
H13 H 1.2730 -0.0153 0.6242 0.060 Uiso 1 1 calc R . . . .
C14 C 1.3594(9) -0.1718(8) 0.5466(8) 0.077(2) Uani 1 1 d . . . . .
H14 H 1.3435 -0.2186 0.6084 0.093 Uiso 1 1 calc R . . . .
C15 C 1.4279(8) -0.2260(8) 0.4424(9) 0.075(3) Uani 1 1 d . . . . .
H15 H 1.4574 -0.3085 0.4349 0.090 Uiso 1 1 calc R . . . .
C16 C 1.4494(8) -0.1576(8) 0.3559(8) 0.068(2) Uani 1 1 d . . . . .
H16 H 1.4955 -0.1938 0.2877 0.081 Uiso 1 1 calc R . . . .
C17 C 0.8347(5) 0.4827(4) 0.7867(5) 0.0305(12) Uani 1 1 d . . . . .
C18 C 0.6781(5) 0.5362(4) 0.8351(4) 0.0281(11) Uani 1 1 d . . . . .
C19 C 0.6342(6) 0.6263(4) 0.9133(4) 0.0302(11) Uani 1 1 d . . . . .
H19 H 0.7010 0.6530 0.9358 0.036 Uiso 1 1 calc R . . . .
C20 C 0.4900(6) 0.6756(4) 0.9571(5) 0.0321(12) Uani 1 1 d . . . . .
C21 C 0.3880(6) 0.6341(4) 0.9284(5) 0.0335(12) Uani 1 1 d . . . . .
H21 H 0.2917 0.6654 0.9619 0.040 Uiso 1 1 calc R . . . .
C22 C 0.4321(5) 0.5453(4) 0.8490(5) 0.0292(11) Uani 1 1 d . . . . .
C23 C 0.5766(5) 0.4972(4) 0.8010(5) 0.0301(12) Uani 1 1 d . . . . .
H23 H 0.6058 0.4394 0.7463 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3194(5) 0.5038(4) 0.8149(5) 0.0328(12) Uani 1 1 d . . . . .
C25 C 0.3881(6) 0.8811(4) 0.9991(5) 0.0338(12) Uani 1 1 d . . . . .
C26 C 0.3790(6) 0.9089(5) 0.8911(5) 0.0388(14) Uani 1 1 d . . . . .
H26 H 0.4152 0.8499 0.8371 0.047 Uiso 1 1 calc R . . . .
C27 C 0.3158(7) 1.0250(5) 0.8649(5) 0.0410(14) Uani 1 1 d . . . . .
H27 H 0.3104 1.0439 0.7923 0.049 Uiso 1 1 calc R . . . .
C28 C 0.2599(6) 1.1145(4) 0.9438(5) 0.0325(12) Uani 1 1 d . . . . .
C29 C 0.2789(6) 1.0853(5) 1.0500(5) 0.0373(13) Uani 1 1 d . . . . .
H29 H 0.2481 1.1450 1.1030 0.045 Uiso 1 1 calc R . . . .
C30 C 0.3425(6) 0.9696(5) 1.0783(5) 0.0370(13) Uani 1 1 d . . . . .
H30 H 0.3545 0.9514 1.1497 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1799(6) 1.2388(4) 0.9152(5) 0.0305(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.335(4) 2_677 ?
Cd1 O2 2.335(4) 1_465 ?
Cd1 O4 2.332(4) 2_577 ?
Cd1 O4 2.332(4) 1_565 ?
Cd1 O7 2.200(3) 2_587 ?
Cd1 O7 2.200(3) . ?
Cd2 O2 2.309(4) . ?
Cd2 O3 2.325(4) 1_655 ?
Cd2 O6 2.306(4) 1_645 ?
Cd2 N1 2.250(5) . ?
Cd2 N4 2.316(5) . ?
O1 C17 1.232(7) . ?
O2 Cd1 2.335(4) 1_645 ?
O2 C17 1.268(6) . ?
O3 Cd2 2.325(4) 1_455 ?
O3 C24 1.246(7) . ?
O4 Cd1 2.332(4) 1_545 ?
O4 C24 1.258(7) . ?
O5 C20 1.396(6) . ?
O5 C25 1.384(6) . ?
O6 Cd2 2.306(4) 1_465 ?
O6 C31 1.250(7) . ?
O7 C31 1.259(6) . ?
N1 C9 1.312(8) . ?
N1 C10 1.392(9) . ?
N2 C9 1.360(7) . ?
N2 C11 1.381(9) . ?
N2 C12 1.425(9) . ?
N3 C12 1.381(9) . ?
N3 C16 1.373(11) . ?
N4 C1 1.387(9) . ?
N4 C3 1.328(8) . ?
N5 C2 1.376(9) . ?
N5 C3 1.338(8) . ?
N5 C4 1.429(8) . ?
N6 C4 1.293(9) . ?
N6 C8 1.378(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.378(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.345(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.350(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.324(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.347(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.415(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.321(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.501(7) . ?
C18 C19 1.388(7) . ?
C18 C23 1.402(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(7) . ?
C20 C21 1.392(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(7) . ?
C22 C23 1.391(7) . ?
C22 C24 1.521(7) . ?
C23 H23 0.9300 . ?
C25 C26 1.383(8) . ?
C25 C30 1.384(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(8) . ?
C28 C29 1.390(8) . ?
C28 C31 1.505(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(8) . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 180.0 1_465 2_677 ?
O4 Cd1 O2 97.96(14) 1_565 2_677 ?
O4 Cd1 O2 97.96(14) 2_577 1_465 ?
O4 Cd1 O2 82.04(14) 2_577 2_677 ?
O4 Cd1 O2 82.04(14) 1_565 1_465 ?
O4 Cd1 O4 180.0 2_577 1_565 ?
O7 Cd1 O2 86.22(14) 2_587 1_465 ?
O7 Cd1 O2 93.78(14) 2_587 2_677 ?
O7 Cd1 O2 93.77(14) . 1_465 ?
O7 Cd1 O2 86.23(14) . 2_677 ?
O7 Cd1 O4 88.74(15) 2_587 1_565 ?
O7 Cd1 O4 91.26(15) . 1_565 ?
O7 Cd1 O4 91.26(15) 2_587 2_577 ?
O7 Cd1 O4 88.74(15) . 2_577 ?
O7 Cd1 O7 180.0 . 2_587 ?
O2 Cd2 O3 126.12(14) . 1_655 ?
O2 Cd2 N4 84.10(17) . . ?
O6 Cd2 O2 87.41(15) 1_645 . ?
O6 Cd2 O3 84.92(17) 1_645 1_655 ?
O6 Cd2 N4 163.59(17) 1_645 . ?
N1 Cd2 O2 134.21(16) . . ?
N1 Cd2 O3 98.55(16) . 1_655 ?
N1 Cd2 O6 87.10(16) . 1_645 ?
N1 Cd2 N4 108.85(19) . . ?
N4 Cd2 O3 88.77(17) . 1_655 ?
Cd2 O2 Cd1 101.54(13) . 1_645 ?
C17 O2 Cd1 152.4(4) . 1_645 ?
C17 O2 Cd2 101.1(3) . . ?
C24 O3 Cd2 101.2(3) . 1_455 ?
C24 O4 Cd1 154.7(4) . 1_545 ?
C25 O5 C20 116.6(4) . . ?
C31 O6 Cd2 137.1(3) . 1_465 ?
C31 O7 Cd1 130.4(4) . . ?
C9 N1 Cd2 119.7(4) . . ?
C9 N1 C10 106.4(5) . . ?
C10 N1 Cd2 133.5(5) . . ?
C9 N2 C11 105.6(6) . . ?
C9 N2 C12 125.2(6) . . ?
C11 N2 C12 129.2(6) . . ?
C16 N3 C12 115.2(8) . . ?
C1 N4 Cd2 133.9(4) . . ?
C3 N4 Cd2 121.1(4) . . ?
C3 N4 C1 104.9(5) . . ?
C2 N5 C4 125.4(6) . . ?
C3 N5 C2 106.5(5) . . ?
C3 N5 C4 128.0(6) . . ?
C4 N6 C8 116.7(8) . . ?
N4 C1 H1 125.5 . . ?
C2 C1 N4 109.1(6) . . ?
C2 C1 H1 125.5 . . ?
N5 C2 H2 126.6 . . ?
C1 C2 N5 106.8(6) . . ?
C1 C2 H2 126.6 . . ?
N4 C3 N5 112.8(6) . . ?
N4 C3 H3 123.6 . . ?
N5 C3 H3 123.6 . . ?
N6 C4 N5 116.0(7) . . ?
N6 C4 C5 124.8(7) . . ?
C5 C4 N5 119.1(6) . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.3(8) . . ?
C6 C5 H5 121.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(9) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.8(8) . . ?
C8 C7 H7 121.1 . . ?
N6 C8 H8 118.2 . . ?
C7 C8 N6 123.7(9) . . ?
C7 C8 H8 118.2 . . ?
N1 C9 N2 111.8(6) . . ?
N1 C9 H9 124.1 . . ?
N2 C9 H9 124.1 . . ?
N1 C10 H10 125.9 . . ?
C11 C10 N1 108.2(7) . . ?
C11 C10 H10 125.9 . . ?
N2 C11 H11 126.0 . . ?
C10 C11 N2 108.1(6) . . ?
C10 C11 H11 126.0 . . ?
N3 C12 N2 117.9(7) . . ?
C13 C12 N2 117.3(6) . . ?
C13 C12 N3 124.8(7) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.3(7) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(9) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(8) . . ?
C16 C15 H15 120.5 . . ?
N3 C16 H16 118.6 . . ?
C15 C16 N3 122.8(8) . . ?
C15 C16 H16 118.6 . . ?
O1 C17 O2 122.0(5) . . ?
O1 C17 C18 120.7(5) . . ?
O2 C17 C18 117.3(5) . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 C23 120.1(5) . . ?
C23 C18 C17 120.6(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 O5 118.1(5) . . ?
C19 C20 C21 121.8(5) . . ?
C21 C20 O5 120.1(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 C24 118.6(5) . . ?
C23 C22 C24 121.3(5) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
O3 C24 O4 124.5(5) . . ?
O3 C24 C22 118.0(5) . . ?
O4 C24 C22 117.4(5) . . ?
C26 C25 O5 123.7(5) . . ?
C26 C25 C30 120.7(5) . . ?
C30 C25 O5 115.6(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 117.8(5) . . ?
C27 C28 C31 120.8(5) . . ?
C29 C28 C31 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(5) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 H30 120.5 . . ?
C29 C30 C25 119.1(5) . . ?
C29 C30 H30 120.5 . . ?
O6 C31 O7 126.3(5) . . ?
O6 C31 C28 117.6(5) . . ?
O7 C31 C28 116.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.532
_oxdiff_exptl_absorpt_empirical_full_min 0.476
####################################################################### 
# 
# 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_yyyy_a
_database_code_depnum_ccdc_archive 'CCDC 2102108'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-08-08 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_vrf_PLAT342_yyyy_a              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02078 Ang.  
RESPONSE: After carefully removing some diffraction spots for
 twining, the crystal data quality has been affected. Nevertheless, the
 crystal structure has been well solved.
;

_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 Cd3 N8 O16'
_chemical_formula_sum            'C54 H38 Cd3 N8 O16'
_chemical_formula_weight         1392.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.081(4)
_cell_length_b                   10.549(4)
_cell_length_c                   12.362(6)
_cell_angle_alpha                91.100(6)
_cell_angle_beta                 107.393(8)
_cell_angle_gamma                99.635(6)
_cell_volume                     1233.5(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2069
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1085 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8431.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5774
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4149
_reflns_number_total             5774
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.489
_refine_diff_density_min         -4.336
_refine_diff_density_rms         0.345
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+31.4051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.520(5)
 0.480(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O005) \\sim Ueq, Uanis(O004) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O003, O004, O005, O006, O008, O009, O00A, C00E, C00F, C00H, C00I, C00J, C00K,
 C00M, C00N, C00P, C00Q, C00S, C00T, C00X, C00Y, C012
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Rotating group:
 O007(H00A,H00B)
5.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.37913(12) 0.56152(11) 0.68474(9) 0.0194(3) Uani 1 1 d . U . . .
Cd02 Cd -0.500000 -0.500000 0.000000 0.0203(4) Uani 1 2 d S TU P . .
O003 O 0.8482(12) 1.4489(11) 1.2965(9) 0.036(3) Uani 1 1 d . U . . .
O004 O 1.3721(11) 1.4701(10) 1.3304(8) 0.028(2) Uani 1 1 d . U . . .
O005 O 1.4204(10) 1.4704(9) 1.1664(8) 0.024(2) Uani 1 1 d . U . . .
O006 O 0.9670(12) 1.2557(11) 0.8870(8) 0.034(2) Uani 1 1 d . U . . .
O007 O 0.3083(12) 0.6237(10) 0.4996(8) 0.033(3) Uani 1 1 d . U . . .
H00A H 0.346803 0.706791 0.495096 0.050 Uiso 1 1 d GR . . . .
H00B H 0.341528 0.581051 0.451683 0.050 Uiso 1 1 d GR . . . .
O008 O 0.4710(14) 0.7672(10) 0.7443(9) 0.040(3) Uani 1 1 d . U . . .
O009 O 0.6975(12) 1.4382(10) 1.1232(9) 0.034(3) Uani 1 1 d . U . . .
O00A O 0.4361(13) 0.8627(10) 0.5818(9) 0.039(3) Uani 1 1 d . U . . .
N00B N 0.3096(13) 0.3586(11) 0.6048(10) 0.022(3) Uani 1 1 d . U . . .
N00C N -0.2828(13) -0.1242(12) 0.1725(10) 0.025(3) Uani 1 1 d . U . . .
N00D N 0.1842(15) 0.1954(12) 0.4835(10) 0.029(3) Uani 1 1 d . U . . .
C00E C 0.9348(15) 1.4103(13) 1.1456(11) 0.019(3) Uani 1 1 d . U . . .
C00F C 0.8956(16) 1.3455(14) 1.0351(12) 0.022(3) Uani 1 1 d . U . . .
H00F H 0.801027 1.323848 0.991804 0.026 Uiso 1 1 calc R . . . .
N00G N -0.4183(14) -0.2966(12) 0.0686(10) 0.023(3) Uani 1 1 d . U . . .
C00H C 0.8171(16) 1.4388(14) 1.1893(13) 0.023(3) Uani 1 1 d . U . . .
C00I C 1.0758(15) 1.4450(14) 1.2077(12) 0.019(3) Uani 1 1 d . U . . .
H00I H 1.101377 1.486003 1.280087 0.023 Uiso 1 1 calc R . . . .
C00J C 0.6185(16) 0.9649(14) 0.7420(12) 0.024(3) Uani 1 1 d . U . . .
C00K C 1.1816(15) 1.4181(13) 1.1610(11) 0.016(2) Uani 1 1 d . U . . .
C00L C 0.0675(18) 0.1147(15) 0.4021(13) 0.029(3) Uani 1 1 d . U . . .
C00M C 1.3364(15) 1.4542(14) 1.2253(12) 0.022(3) Uani 1 1 d . U . . .
C00N C 0.8454(16) 1.1617(14) 0.8454(12) 0.023(3) Uani 1 1 d . U . . .
C00O C -0.1641(17) -0.0408(14) 0.2506(12) 0.023(3) Uani 1 1 d . U . . .
C00P C 0.4983(17) 0.8571(14) 0.6852(12) 0.024(3) Uani 1 1 d . U . . .
C00Q C 1.1390(16) 1.3537(14) 1.0542(12) 0.022(3) Uani 1 1 d . U . . .
H00Q H 1.206799 1.335285 1.022175 0.026 Uiso 1 1 calc R . . . .
C00R C 0.310(2) 0.1603(16) 0.5396(15) 0.041(4) Uani 1 1 d . U . . .
H00R H 0.337699 0.082176 0.528936 0.049 Uiso 1 1 calc R . . . .
C00S C 0.9978(16) 1.3164(15) 0.9948(12) 0.024(3) Uani 1 1 d . U . . .
C00T C 0.6439(17) 1.0755(14) 0.6855(12) 0.025(3) Uani 1 1 d . U . . .
H00T H 0.585259 1.083686 0.612908 0.030 Uiso 1 1 calc R . . . .
C00U C -0.0504(19) -0.0920(15) 0.3112(14) 0.034(4) Uani 1 1 d . U . . .
H00U H -0.050511 -0.179462 0.299991 0.041 Uiso 1 1 calc R . . . .
C00V C -0.048(2) 0.1654(16) 0.3439(14) 0.043(5) Uani 1 1 d . U . . .
H00V H -0.046964 0.252810 0.356462 0.051 Uiso 1 1 calc R . . . .
C00W C 0.0647(18) -0.0150(15) 0.3890(13) 0.033(4) Uani 1 1 d . U . . .
H00W H 0.139739 -0.051233 0.432038 0.039 Uiso 1 1 calc R . . . .
C00X C 0.8200(19) 1.0547(16) 0.9049(14) 0.039(4) Uani 1 1 d . U . . .
H00X H 0.878472 1.047598 0.977787 0.046 Uiso 1 1 calc R . . . .
C00Y C 0.7047(17) 0.9584(16) 0.8522(13) 0.032(3) Uani 1 1 d . U . . .
H00Y H 0.684549 0.887501 0.892018 0.039 Uiso 1 1 calc R . . . .
C00Z C -0.4065(19) -0.0899(16) 0.1116(15) 0.041(4) Uani 1 1 d . U . . .
H00Z H -0.429080 -0.008124 0.113960 0.049 Uiso 1 1 calc R . . . .
C010 C -0.2960(18) -0.2500(15) 0.1448(13) 0.030(4) Uani 1 1 d . U . . .
H010 H -0.226855 -0.298771 0.175717 0.036 Uiso 1 1 calc R . . . .
C011 C 0.3883(19) 0.2615(14) 0.6138(14) 0.033(4) Uani 1 1 d . U . . .
H011 H 0.479316 0.264847 0.662589 0.039 Uiso 1 1 calc R . . . .
C012 C 0.7584(17) 1.1742(15) 0.7390(13) 0.030(3) Uani 1 1 d . U . . .
H012 H 0.775246 1.248266 0.701992 0.036 Uiso 1 1 calc R . . . .
C013 C -0.166(2) 0.0906(16) 0.2666(15) 0.047(5) Uani 1 1 d . U . . .
H013 H -0.243448 0.126284 0.227153 0.056 Uiso 1 1 calc R . . . .
C014 C -0.4908(19) -0.1945(15) 0.0474(14) 0.036(4) Uani 1 1 d . U . . .
H014 H -0.581357 -0.197555 -0.002236 0.044 Uiso 1 1 calc R . . . .
C015 C 0.1890(19) 0.3165(16) 0.5263(14) 0.038(4) Uani 1 1 d . U . . .
H015 H 0.116157 0.363223 0.502897 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O003 2.357(11) 2_677 ?
Cd01 O004 2.645(10) 2_777 ?
Cd01 O005 2.369(10) 2_777 ?
Cd01 O007 2.327(10) . ?
Cd01 O008 2.228(11) . ?
Cd01 N00B 2.248(12) . ?
Cd02 O005 2.429(9) 2_666 ?
Cd02 O005 2.429(10) 1_334 ?
Cd02 O009 2.317(11) 2_566 ?
Cd02 O009 2.317(11) 1_434 ?
Cd02 N00G 2.218(12) 2_445 ?
Cd02 N00G 2.218(12) . ?
O003 Cd01 2.357(11) 2_677 ?
O003 C00H 1.265(17) . ?
O004 Cd01 2.645(10) 2_777 ?
O004 C00M 1.240(16) . ?
O005 Cd01 2.369(10) 2_777 ?
O005 Cd02 2.429(9) 1_776 ?
O005 C00M 1.266(17) . ?
O006 C00N 1.395(18) . ?
O006 C00S 1.391(16) . ?
O007 H00A 0.9073 . ?
O007 H00B 0.9083 . ?
O008 C00P 1.253(17) . ?
O009 Cd02 2.317(11) 1_676 ?
O009 C00H 1.237(18) . ?
O00A C00P 1.252(17) . ?
N00B C011 1.384(18) . ?
N00B C015 1.31(2) . ?
N00C C00O 1.436(18) . ?
N00C C00Z 1.36(2) . ?
N00C C010 1.339(18) . ?
N00D C00L 1.43(2) . ?
N00D C00R 1.37(2) . ?
N00D C015 1.362(19) . ?
C00E C00F 1.427(19) . ?
C00E C00H 1.51(2) . ?
C00E C00I 1.38(2) . ?
C00F H00F 0.9300 . ?
C00F C00S 1.35(2) . ?
N00G C010 1.317(19) . ?
N00G C014 1.387(19) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.419(19) . ?
C00J C00P 1.50(2) . ?
C00J C00T 1.40(2) . ?
C00J C00Y 1.39(2) . ?
C00K C00M 1.50(2) . ?
C00K C00Q 1.385(18) . ?
C00L C00V 1.37(2) . ?
C00L C00W 1.37(2) . ?
C00N C00X 1.39(2) . ?
C00N C012 1.37(2) . ?
C00O C00U 1.37(2) . ?
C00O C013 1.40(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.38(2) . ?
C00R H00R 0.9300 . ?
C00R C011 1.36(2) . ?
C00T H00T 0.9300 . ?
C00T C012 1.40(2) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.38(2) . ?
C00V H00V 0.9300 . ?
C00V C013 1.39(2) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.39(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.35(2) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Cd01 O004 170.0(4) 2_677 2_777 ?
O003 Cd01 O005 124.1(4) 2_677 2_777 ?
O005 Cd01 O004 52.3(3) 2_777 2_777 ?
O007 Cd01 O003 92.6(4) . 2_677 ?
O007 Cd01 O004 92.2(4) . 2_777 ?
O007 Cd01 O005 143.0(4) . 2_777 ?
O008 Cd01 O003 100.0(4) . 2_677 ?
O008 Cd01 O004 88.9(4) . 2_777 ?
O008 Cd01 O005 81.4(4) . 2_777 ?
O008 Cd01 O007 88.8(4) . . ?
O008 Cd01 N00B 170.2(5) . . ?
N00B Cd01 O003 88.3(4) . 2_677 ?
N00B Cd01 O004 83.3(4) . 2_777 ?
N00B Cd01 O005 98.4(4) . 2_777 ?
N00B Cd01 O007 85.5(4) . . ?
O005 Cd02 O005 180.0 1_334 2_666 ?
O009 Cd02 O005 99.5(4) 1_434 2_666 ?
O009 Cd02 O005 80.5(4) 1_434 1_334 ?
O009 Cd02 O005 80.5(4) 2_566 2_666 ?
O009 Cd02 O005 99.5(4) 2_566 1_334 ?
O009 Cd02 O009 180.0 2_566 1_434 ?
N00G Cd02 O005 86.2(4) 2_445 2_666 ?
N00G Cd02 O005 93.8(4) . 2_666 ?
N00G Cd02 O005 86.2(4) . 1_334 ?
N00G Cd02 O005 93.8(4) 2_445 1_334 ?
N00G Cd02 O009 90.3(4) . 1_434 ?
N00G Cd02 O009 90.3(4) 2_445 2_566 ?
N00G Cd02 O009 89.7(4) 2_445 1_434 ?
N00G Cd02 O009 89.7(4) . 2_566 ?
N00G Cd02 N00G 180.0 . 2_445 ?
C00H O003 Cd01 99.9(9) . 2_677 ?
C00M O004 Cd01 83.1(8) . 2_777 ?
Cd01 O005 Cd02 105.7(4) 2_777 1_776 ?
C00M O005 Cd01 95.1(8) . 2_777 ?
C00M O005 Cd02 159.0(9) . 1_776 ?
C00S O006 C00N 119.3(11) . . ?
Cd01 O007 H00A 111.7 . . ?
Cd01 O007 H00B 112.9 . . ?
H00A O007 H00B 101.7 . . ?
C00P O008 Cd01 127.2(10) . . ?
C00H O009 Cd02 163.4(11) . 1_676 ?
C011 N00B Cd01 128.4(10) . . ?
C015 N00B Cd01 124.4(11) . . ?
C015 N00B C011 106.5(13) . . ?
C00Z N00C C00O 126.1(13) . . ?
C010 N00C C00O 127.9(14) . . ?
C010 N00C C00Z 105.9(13) . . ?
C00R N00D C00L 125.6(14) . . ?
C015 N00D C00L 127.5(14) . . ?
C015 N00D C00R 106.8(13) . . ?
C00F C00E C00H 117.5(13) . . ?
C00I C00E C00F 119.9(13) . . ?
C00I C00E C00H 122.6(12) . . ?
C00E C00F H00F 120.6 . . ?
C00S C00F C00E 118.9(14) . . ?
C00S C00F H00F 120.6 . . ?
C010 N00G Cd02 127.2(11) . . ?
C010 N00G C014 105.7(14) . . ?
C014 N00G Cd02 126.8(11) . . ?
O003 C00H C00E 114.4(13) . . ?
O009 C00H O003 124.4(14) . . ?
O009 C00H C00E 120.7(13) . . ?
C00E C00I H00I 120.0 . . ?
C00E C00I C00K 120.0(13) . . ?
C00K C00I H00I 120.0 . . ?
C00T C00J C00P 120.3(13) . . ?
C00Y C00J C00P 121.0(14) . . ?
C00Y C00J C00T 118.6(14) . . ?
C00I C00K C00M 122.0(12) . . ?
C00Q C00K C00I 118.2(13) . . ?
C00Q C00K C00M 119.8(13) . . ?
C00V C00L N00D 119.7(14) . . ?
C00V C00L C00W 119.6(15) . . ?
C00W C00L N00D 120.5(15) . . ?
O004 C00M O005 125.0(13) . . ?
O004 C00M C00K 118.4(13) . . ?
O005 C00M C00K 116.6(12) . . ?
C00X C00N O006 121.6(14) . . ?
C012 C00N O006 116.8(13) . . ?
C012 C00N C00X 121.4(14) . . ?
C00U C00O N00C 119.1(13) . . ?
C00U C00O C013 120.5(15) . . ?
C013 C00O N00C 120.4(15) . . ?
O008 C00P O00A 125.3(14) . . ?
O008 C00P C00J 117.3(14) . . ?
O00A C00P C00J 117.3(13) . . ?
C00K C00Q H00Q 119.5 . . ?
C00S C00Q C00K 121.0(13) . . ?
C00S C00Q H00Q 119.5 . . ?
N00D C00R H00R 126.6 . . ?
C011 C00R N00D 106.9(14) . . ?
C011 C00R H00R 126.6 . . ?
C00F C00S O006 121.8(13) . . ?
C00F C00S C00Q 121.9(13) . . ?
C00Q C00S O006 116.1(13) . . ?
C00J C00T H00T 120.2 . . ?
C00J C00T C012 119.6(14) . . ?
C012 C00T H00T 120.2 . . ?
C00O C00U H00U 119.6 . . ?
C00O C00U C00W 120.7(15) . . ?
C00W C00U H00U 119.6 . . ?
C00L C00V H00V 118.9 . . ?
C00L C00V C013 122.2(16) . . ?
C013 C00V H00V 118.9 . . ?
C00L C00W C00U 119.6(16) . . ?
C00L C00W H00W 120.2 . . ?
C00U C00W H00W 120.2 . . ?
C00N C00X H00X 121.0 . . ?
C00Y C00X C00N 118.1(15) . . ?
C00Y C00X H00X 121.0 . . ?
C00J C00Y H00Y 119.0 . . ?
C00X C00Y C00J 122.0(15) . . ?
C00X C00Y H00Y 119.0 . . ?
N00C C00Z H00Z 125.8 . . ?
C014 C00Z N00C 108.5(15) . . ?
C014 C00Z H00Z 125.8 . . ?
N00C C010 H010 123.9 . . ?
N00G C010 N00C 112.1(15) . . ?
N00G C010 H010 123.9 . . ?
N00B C011 H011 125.6 . . ?
C00R C011 N00B 108.7(15) . . ?
C00R C011 H011 125.6 . . ?
C00N C012 C00T 120.2(14) . . ?
C00N C012 H012 119.9 . . ?
C00T C012 H012 119.9 . . ?
C00O C013 H013 121.4 . . ?
C00V C013 C00O 117.3(17) . . ?
C00V C013 H013 121.4 . . ?
N00G C014 H014 126.1 . . ?
C00Z C014 N00G 107.8(16) . . ?
C00Z C014 H014 126.1 . . ?
N00B C015 N00D 111.1(15) . . ?
N00B C015 H015 124.5 . . ?
N00D C015 H015 124.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd01 O003 C00H O009 6.5(17) 2_677 . . . ?
Cd01 O003 C00H C00E -166.2(10) 2_677 . . . ?
Cd01 O004 C00M O005 -21.2(14) 2_777 . . . ?
Cd01 O004 C00M C00K 161.4(13) 2_777 . . . ?
Cd01 O005 C00M O004 23.8(16) 2_777 . . . ?
Cd01 O005 C00M C00K -158.8(11) 2_777 . . . ?
Cd01 O008 C00P O00A 28(2) . . . . ?
Cd01 O008 C00P C00J -150.2(11) . . . . ?
Cd01 N00B C011 C00R -171.7(12) . . . . ?
Cd01 N00B C015 N00D 171.8(10) . . . . ?
Cd02 O005 C00M O004 -164.7(18) 1_776 . . . ?
Cd02 O005 C00M C00K 13(3) 1_776 . . . ?
Cd02 O009 C00H O003 95(4) 1_676 . . . ?
Cd02 O009 C00H C00E -92(4) 1_676 . . . ?
Cd02 N00G C010 N00C -176.3(9) . . . . ?
Cd02 N00G C014 C00Z 175.7(12) . . . . ?
O006 C00N C00X C00Y -173.0(15) . . . . ?
O006 C00N C012 C00T 172.0(14) . . . . ?
N00C C00O C00U C00W -178.7(15) . . . . ?
N00C C00O C013 C00V 179.7(16) . . . . ?
N00C C00Z C014 N00G 0(2) . . . . ?
N00D C00L C00V C013 -177.8(18) . . . . ?
N00D C00L C00W C00U 178.8(16) . . . . ?
N00D C00R C011 N00B 1(2) . . . . ?
C00E C00F C00S O006 -178.7(13) . . . . ?
C00E C00F C00S C00Q -4(2) . . . . ?
C00E C00I C00K C00M 179.9(14) . . . . ?
C00E C00I C00K C00Q -2(2) . . . . ?
C00F C00E C00H O003 154.2(13) . . . . ?
C00F C00E C00H O009 -19(2) . . . . ?
C00F C00E C00I C00K 1(2) . . . . ?
C00H C00E C00F C00S -178.7(14) . . . . ?
C00H C00E C00I C00K -178.6(13) . . . . ?
C00I C00E C00F C00S 2(2) . . . . ?
C00I C00E C00H O003 -26(2) . . . . ?
C00I C00E C00H O009 160.8(15) . . . . ?
C00I C00K C00M O004 23(2) . . . . ?
C00I C00K C00M O005 -155.0(13) . . . . ?
C00I C00K C00Q C00S 0(2) . . . . ?
C00J C00T C012 C00N 1(2) . . . . ?
C00K C00Q C00S O006 178.2(13) . . . . ?
C00K C00Q C00S C00F 3(2) . . . . ?
C00L N00D C00R C011 -176.3(16) . . . . ?
C00L N00D C015 N00B 175.8(15) . . . . ?
C00L C00V C013 C00O 1(3) . . . . ?
C00M C00K C00Q C00S 178.3(14) . . . . ?
C00N O006 C00S C00F -37(2) . . . . ?
C00N O006 C00S C00Q 147.9(14) . . . . ?
C00N C00X C00Y C00J 2(3) . . . . ?
C00O N00C C00Z C014 179.4(15) . . . . ?
C00O N00C C010 N00G -178.8(14) . . . . ?
C00O C00U C00W C00L -3(3) . . . . ?
C00P C00J C00T C012 -178.7(14) . . . . ?
C00P C00J C00Y C00X 177.3(16) . . . . ?
C00Q C00K C00M O004 -155.7(14) . . . . ?
C00Q C00K C00M O005 27(2) . . . . ?
C00R N00D C00L C00V -173.7(17) . . . . ?
C00R N00D C00L C00W 12(2) . . . . ?
C00R N00D C015 N00B 0(2) . . . . ?
C00S O006 C00N C00X -56(2) . . . . ?
C00S O006 C00N C012 129.8(15) . . . . ?
C00T C00J C00P O008 -172.2(14) . . . . ?
C00T C00J C00P O00A 10(2) . . . . ?
C00T C00J C00Y C00X -4(2) . . . . ?
C00U C00O C013 C00V 1(3) . . . . ?
C00V C00L C00W C00U 4(3) . . . . ?
C00W C00L C00V C013 -3(3) . . . . ?
C00X C00N C012 C00T -3(2) . . . . ?
C00Y C00J C00P O008 6(2) . . . . ?
C00Y C00J C00P O00A -171.7(15) . . . . ?
C00Y C00J C00T C012 3(2) . . . . ?
C00Z N00C C00O C00U 175.7(16) . . . . ?
C00Z N00C C00O C013 -3(2) . . . . ?
C00Z N00C C010 N00G 1.5(18) . . . . ?
C010 N00C C00O C00U -4(2) . . . . ?
C010 N00C C00O C013 177.7(16) . . . . ?
C010 N00C C00Z C014 -0.9(19) . . . . ?
C010 N00G C014 C00Z 1(2) . . . . ?
C011 N00B C015 N00D 0(2) . . . . ?
C012 C00N C00X C00Y 1(3) . . . . ?
C013 C00O C00U C00W 0(3) . . . . ?
C014 N00G C010 N00C -1.5(19) . . . . ?
C015 N00B C011 C00R -1(2) . . . . ?
C015 N00D C00L C00V 11(3) . . . . ?
C015 N00D C00L C00W -162.9(17) . . . . ?
C015 N00D C00R C011 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.520(5)
2 0.480(5)

