# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2183494'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2022-07-02 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-19
_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         '0.5(C180 H160 Cd14 N24 O68)'
_chemical_formula_sum            'C90 H80 Cd7 N12 O34'
_chemical_formula_weight         2660.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0799(7)
_cell_length_b                   20.0518(14)
_cell_length_c                   21.6998(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.5570(10)
_cell_angle_gamma                90
_cell_volume                     4705.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.588
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0638 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.8576. 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    1.878
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.737
_diffrn_reflns_theta_min         1.398
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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                7719
_reflns_number_total             10797
_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         1.410
_refine_diff_density_min         -3.894
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10797
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.082
_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)+(0.0686P)²+15.7649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1586
_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) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O15-H15
 0.89 with sigma of 0.01
 O16-H16B = O16-H16A
 0.86 with sigma of 0.01
 H16A-H16B
 1.355 with sigma of 0.01
 H16A-O8_$1
 2.152 with sigma of 0.01
 H16B-O2_$3
 2.152 with sigma of 0.01
 H17A-O9_$2 = H17B-O7_$2
 2 with sigma of 0.02
 O17-H17B = O17-H17A
 1.06 with sigma of 0.01
 H17B-H17A
 1.585 with sigma of 0.01
 H11_$2-H17B
 2.02 with sigma of 0.01
 H15-Cd3_$1 \\sim H15-Cd1 \\sim H15-Cd2 \\sim Cd3_$1-H15
 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C44(H44A,
 H44B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C26(H26), C28(H28), C31(H31), C32(H32),
  C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
_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 -0.44734(5) 0.70606(2) 0.49870(2) 0.02345(13) Uani 1 1 d D . . . .
Cd2 Cd -0.500000 0.500000 0.500000 0.0337(2) Uani 1 2 d DS T P . .
Cd3 Cd 0.22590(5) 0.90467(2) 0.10308(2) 0.02295(13) Uani 1 1 d D . . . .
Cd4 Cd 1.44223(5) 0.89124(2) 0.40250(2) 0.02491(13) Uani 1 1 d . . . . .
O1 O -0.3030(5) 0.6804(3) 0.4475(2) 0.0337(12) Uani 1 1 d . . . . .
O2 O -0.2045(5) 0.5990(3) 0.5103(2) 0.0327(12) Uani 1 1 d D . . . .
O3 O 0.1710(4) 0.6572(3) 0.3352(2) 0.0308(12) Uani 1 1 d . . . . .
O4 O 0.2096(6) 0.8175(2) 0.1661(3) 0.0453(15) Uani 1 1 d . . . . .
O5 O 0.2019(5) 0.7570(3) 0.0793(2) 0.0370(13) Uani 1 1 d . . . . .
O6 O 0.0842(5) 0.4711(2) 0.1765(2) 0.0358(13) Uani 1 1 d . . . . .
O7 O 0.0608(5) 0.5188(2) 0.0833(2) 0.0372(13) Uani 1 1 d D . . . .
O8 O -0.1757(6) 0.8437(3) 0.0711(3) 0.0474(15) Uani 1 1 d D . . . .
O9 O -0.0854(5) 0.7496(3) 0.0489(3) 0.0377(13) Uani 1 1 d D . . . .
O10 O -0.4686(7) 0.6168(3) 0.1838(3) 0.061(2) Uani 1 1 d . . . . .
O11 O -0.6419(5) 0.4655(2) 0.3239(2) 0.0357(13) Uani 1 1 d . . . . .
O12 O -0.6456(4) 0.5235(2) 0.4097(2) 0.0265(11) Uani 1 1 d . . . . .
O13 O -0.5178(5) 0.8117(2) 0.3260(2) 0.0354(13) Uani 1 1 d . . . . .
O14 O -0.5366(4) 0.7671(2) 0.4157(2) 0.0248(10) Uani 1 1 d . . . . .
O15 O -0.4654(5) 0.6039(2) 0.5346(2) 0.0294(11) Uani 1 1 d D . . . .
O16 O -0.6665(6) 0.5099(3) 0.5528(3) 0.0564(17) Uani 1 1 d D . . . .
H16A H -0.689(5) 0.5493(8) 0.562(4) 0.085 Uiso 1 1 d DR . . . .
H16B H -0.733(4) 0.487(2) 0.548(3) 0.085 Uiso 1 1 d DR . . . .
O17 O 1.4123(5) 0.8876(3) 0.5071(2) 0.0353(12) Uani 1 1 d D . . . .
H17A H 1.373(3) 0.8454(11) 0.525(2) 0.053 Uiso 1 1 d DR . . . .
H17B H 1.482(2) 0.8972(10) 0.5480(16) 0.053 Uiso 1 1 d DR . . . .
N1 N 0.4265(6) 0.9255(3) 0.1466(3) 0.0307(14) Uani 1 1 d . . . . .
N2 N 0.5953(6) 0.9392(3) 0.2204(3) 0.0359(15) Uani 1 1 d . . . . .
N3 N 1.0581(6) 0.8522(4) 0.3054(3) 0.0386(16) Uani 1 1 d . . . . .
N4 N 1.2353(6) 0.8723(3) 0.3716(3) 0.0349(15) Uani 1 1 d . . . . .
N5 N 1.6493(6) 0.8961(3) 0.4425(3) 0.0336(15) Uani 1 1 d . . . . .
N6 N 1.8114(6) 0.9286(4) 0.5127(3) 0.0421(17) Uani 1 1 d . . . . .
C1 C -0.2158(6) 0.6396(3) 0.4649(3) 0.0249(15) Uani 1 1 d . . . . .
C2 C -0.1153(6) 0.6404(3) 0.4286(3) 0.0240(14) Uani 1 1 d . . . . .
C3 C 0.0059(7) 0.6265(4) 0.4583(3) 0.0321(17) Uani 1 1 d . . . . .
H3 H 0.024755 0.613638 0.500527 0.038 Uiso 1 1 calc R . . . .
C4 C 0.0996(7) 0.6318(4) 0.4249(3) 0.0303(16) Uani 1 1 d . . . . .
H4 H 0.181049 0.623360 0.445221 0.036 Uiso 1 1 calc R . . . .
C5 C 0.0728(6) 0.6492(3) 0.3632(3) 0.0258(15) Uani 1 1 d . . . . .
C6 C -0.0497(7) 0.6612(4) 0.3311(3) 0.0278(16) Uani 1 1 d . . . . .
H6 H -0.067944 0.671426 0.288232 0.033 Uiso 1 1 calc R . . . .
C7 C -0.1428(7) 0.6574(4) 0.3646(3) 0.0313(16) Uani 1 1 d . . . . .
H7 H -0.224115 0.666294 0.344362 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1527(6) 0.6514(3) 0.2695(3) 0.0241(14) Uani 1 1 d . . . . .
C9 C 0.1795(6) 0.7070(3) 0.2374(3) 0.0257(15) Uani 1 1 d . . . . .
H9 H 0.199296 0.747157 0.258608 0.031 Uiso 1 1 calc R . . . .
C10 C 0.1767(6) 0.7027(3) 0.1730(3) 0.0206(13) Uani 1 1 d . . . . .
C11 C 0.1451(6) 0.6420(3) 0.1421(3) 0.0241(14) Uani 1 1 d . . . . .
H11 H 0.142764 0.638464 0.099175 0.029 Uiso 1 1 calc DR . . . .
C12 C 0.1169(6) 0.5868(3) 0.1753(3) 0.0224(14) Uani 1 1 d . . . . .
C13 C 0.1210(6) 0.5918(3) 0.2396(3) 0.0233(14) Uani 1 1 d . . . . .
H13 H 0.102409 0.555056 0.261989 0.028 Uiso 1 1 calc R . . . .
C14 C 0.1986(7) 0.7634(4) 0.1375(4) 0.0293(16) Uani 1 1 d . . . . .
C15 C 0.0845(6) 0.5213(3) 0.1429(3) 0.0240(14) Uani 1 1 d . . . . .
C16 C -0.1619(7) 0.7828(4) 0.0728(3) 0.0297(16) Uani 1 1 d . . . . .
C17 C -0.2431(6) 0.7412(4) 0.1049(3) 0.0252(15) Uani 1 1 d . . . . .
C18 C -0.3630(7) 0.7599(4) 0.1053(4) 0.0368(18) Uani 1 1 d . . . . .
H18 H -0.393493 0.800078 0.086859 0.044 Uiso 1 1 calc R . . . .
C19 C -0.4391(8) 0.7193(4) 0.1329(4) 0.044(2) Uani 1 1 d . . . . .
H19 H -0.520183 0.731914 0.132003 0.052 Uiso 1 1 calc R . . . .
C20 C -0.3942(9) 0.6619(4) 0.1607(4) 0.041(2) Uani 1 1 d . . . . .
C21 C -0.2717(9) 0.6435(4) 0.1648(4) 0.048(2) Uani 1 1 d . . . . .
H21 H -0.239615 0.605473 0.186932 0.058 Uiso 1 1 calc R . . . .
C22 C -0.1983(8) 0.6830(4) 0.1353(4) 0.041(2) Uani 1 1 d . . . . .
H22 H -0.117400 0.670038 0.136093 0.049 Uiso 1 1 calc R . . . .
C23 C -0.4980(7) 0.6274(4) 0.2421(3) 0.0308(17) Uani 1 1 d . . . . .
C24 C -0.5402(6) 0.5717(3) 0.2688(3) 0.0265(15) Uani 1 1 d . . . . .
H24 H -0.547291 0.530968 0.247861 0.032 Uiso 1 1 calc R . . . .
C25 C -0.5719(6) 0.5772(3) 0.3272(3) 0.0196(13) Uani 1 1 d . . . . .
C26 C -0.5625(6) 0.6384(3) 0.3574(3) 0.0211(14) Uani 1 1 d . . . . .
H26 H -0.583366 0.642149 0.396545 0.025 Uiso 1 1 calc R . . . .
C27 C -0.5226(6) 0.6940(3) 0.3301(3) 0.0203(13) Uani 1 1 d . . . . .
C28 C -0.4891(7) 0.6884(4) 0.2716(3) 0.0276(15) Uani 1 1 d . . . . .
H28 H -0.461179 0.725529 0.253018 0.033 Uiso 1 1 calc R . . . .
C29 C -0.6211(6) 0.5178(3) 0.3550(3) 0.0242(15) Uani 1 1 d . . . . .
C30 C -0.5241(6) 0.7616(3) 0.3585(3) 0.0233(14) Uani 1 1 d . . . . .
C31 C 0.4831(7) 0.9103(4) 0.2049(3) 0.0309(16) Uani 1 1 d . . . . .
H31 H 0.449977 0.883054 0.231791 0.037 Uiso 1 1 calc R . . . .
C32 C 0.5036(8) 0.9659(4) 0.1231(4) 0.043(2) Uani 1 1 d . . . . .
H32 H 0.487439 0.984275 0.082775 0.051 Uiso 1 1 calc R . . . .
C33 C 0.6092(8) 0.9752(5) 0.1684(4) 0.050(2) Uani 1 1 d . . . . .
H33 H 0.677282 1.000825 0.164748 0.060 Uiso 1 1 calc R . . . .
C34 C 0.6786(7) 0.9373(6) 0.2821(4) 0.052(2) Uani 1 1 d . . . . .
H34A H 0.650174 0.903433 0.307581 0.062 Uiso 1 1 calc R . . . .
H34B H 0.675415 0.979942 0.302835 0.062 Uiso 1 1 calc R . . . .
C35 C 0.8096(10) 0.9227(7) 0.2794(6) 0.079(4) Uani 1 1 d . . . . .
H35A H 0.839260 0.959783 0.258007 0.095 Uiso 1 1 calc R . . . .
H35B H 0.858034 0.922266 0.322362 0.095 Uiso 1 1 calc R . . . .
C36 C 0.8360(10) 0.8640(7) 0.2501(6) 0.093(5) Uani 1 1 d . . . . .
H36A H 0.785535 0.864279 0.207537 0.111 Uiso 1 1 calc R . . . .
H36B H 0.806966 0.827200 0.272046 0.111 Uiso 1 1 calc R . . . .
C37 C 0.9688(8) 0.8469(5) 0.2448(4) 0.053(3) Uani 1 1 d . . . . .
H37A H 0.970421 0.801803 0.228795 0.064 Uiso 1 1 calc R . . . .
H37B H 0.993374 0.876838 0.214580 0.064 Uiso 1 1 calc R . . . .
C38 C 1.1703(7) 0.8806(4) 0.3132(4) 0.0364(18) Uani 1 1 d . . . . .
H38 H 1.198631 0.903081 0.281704 0.044 Uiso 1 1 calc R . . . .
C39 C 1.0510(8) 0.8237(5) 0.3616(5) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.984401 0.800248 0.370430 0.060 Uiso 1 1 calc R . . . .
C40 C 1.1617(8) 0.8366(4) 0.4024(4) 0.045(2) Uani 1 1 d . . . . .
H40 H 1.183106 0.823057 0.444348 0.053 Uiso 1 1 calc R . . . .
C41 C 1.6991(7) 0.9451(4) 0.4803(4) 0.0380(19) Uani 1 1 d . . . . .
H41 H 1.660696 0.985742 0.483842 0.046 Uiso 1 1 calc R . . . .
C42 C 1.7329(7) 0.8461(4) 0.4522(4) 0.044(2) Uani 1 1 d . . . . .
H42 H 1.722840 0.804924 0.431957 0.052 Uiso 1 1 calc R . . . .
C43 C 1.8342(8) 0.8653(5) 0.4963(5) 0.055(3) Uani 1 1 d . . . . .
H43 H 1.904694 0.840130 0.511999 0.066 Uiso 1 1 calc R . . . .
C44 C 1.8954(9) 0.9723(5) 0.5563(5) 0.059(3) Uani 1 1 d . . . . .
H44A H 1.917036 0.951436 0.597539 0.071 Uiso 1 1 calc R . . . .
H44B H 1.853914 1.014094 0.560665 0.071 Uiso 1 1 calc R . . . .
C45 C 2.0119(10) 0.9860(6) 0.5326(5) 0.071(3) Uani 1 1 d . . . . .
H45A H 2.062994 1.017146 0.561161 0.085 Uiso 1 1 calc R . . . .
H45B H 2.058013 0.944794 0.533508 0.085 Uiso 1 1 calc R . . . .
H15 H -0.5109(9) 0.6086(3) 0.5633(4) 0.085 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd3 3.4430(7) 4_576 ?
Cd1 O1 2.198(5) . ?
Cd1 O5 2.255(5) 4_576 ?
Cd1 O9 2.245(5) 4_576 ?
Cd1 O14 2.223(5) . ?
Cd1 O15 2.217(5) . ?
Cd2 O12 2.300(5) 3_466 ?
Cd2 O12 2.300(5) . ?
Cd2 O15 2.219(4) . ?
Cd2 O15 2.219(4) 3_466 ?
Cd2 O16 2.383(6) . ?
Cd2 O16 2.383(6) 3_466 ?
Cd3 O2 2.309(5) 4_675 ?
Cd3 O4 2.251(5) . ?
Cd3 O11 2.347(5) 2_455 ?
Cd3 O12 2.538(5) 2_455 ?
Cd3 O15 2.315(5) 4_675 ?
Cd3 N1 2.257(6) . ?
Cd4 O6 2.317(5) 2_655 ?
Cd4 O7 2.577(5) 2_655 ?
Cd4 O13 2.412(5) 1_755 ?
Cd4 O14 2.512(4) 1_755 ?
Cd4 O17 2.366(5) . ?
Cd4 N4 2.277(6) . ?
Cd4 N5 2.272(6) . ?
O1 C1 1.260(8) . ?
O2 C1 1.264(8) . ?
O3 C5 1.366(8) . ?
O3 C8 1.401(8) . ?
O4 C14 1.243(9) . ?
O5 C14 1.278(9) . ?
O6 C15 1.242(8) . ?
O7 C15 1.264(8) . ?
O8 C16 1.230(9) . ?
O9 C16 1.275(9) . ?
O10 C20 1.390(9) . ?
O10 C23 1.390(8) . ?
O11 C29 1.242(8) . ?
O12 C29 1.279(8) . ?
O13 C30 1.237(8) . ?
O14 C30 1.283(8) . ?
N1 C31 1.321(9) . ?
N1 C32 1.355(10) . ?
N2 C31 1.346(9) . ?
N2 C33 1.376(11) . ?
N2 C34 1.453(10) . ?
N3 C37 1.468(10) . ?
N3 C38 1.344(10) . ?
N3 C39 1.364(11) . ?
N4 C38 1.323(10) . ?
N4 C40 1.365(10) . ?
N5 C41 1.321(10) . ?
N5 C42 1.350(10) . ?
N6 C41 1.332(10) . ?
N6 C43 1.356(12) . ?
N6 C44 1.465(10) . ?
C1 C2 1.496(9) . ?
C2 C3 1.386(10) . ?
C2 C7 1.398(10) . ?
C3 C4 1.393(10) . ?
C4 C5 1.353(10) . ?
C5 C6 1.405(10) . ?
C6 C7 1.388(10) . ?
C8 C9 1.382(10) . ?
C8 C13 1.370(9) . ?
C9 C10 1.394(9) . ?
C10 C11 1.396(9) . ?
C10 C14 1.488(9) . ?
C11 C12 1.393(9) . ?
C12 C13 1.389(9) . ?
C12 C15 1.495(9) . ?
C16 C17 1.505(9) . ?
C17 C18 1.382(10) . ?
C17 C22 1.378(11) . ?
C18 C19 1.396(10) . ?
C19 C20 1.343(12) . ?
C20 C21 1.390(13) . ?
C21 C22 1.388(11) . ?
C23 C24 1.385(9) . ?
C23 C28 1.375(10) . ?
C24 C25 1.390(9) . ?
C25 C26 1.386(9) . ?
C25 C29 1.490(9) . ?
C26 C27 1.379(9) . ?
C27 C28 1.402(9) . ?
C27 C30 1.492(9) . ?
C32 C33 1.367(12) . ?
C34 C35 1.495(13) . ?
C35 C36 1.399(16) . ?
C36 C37 1.539(13) . ?
C39 C40 1.372(12) . ?
C42 C43 1.363(12) . ?
C44 C45 1.515(14) . ?
C45 C45 1.49(2) 3_976 ?

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 Cd3 79.55(14) . 4_576 ?
O1 Cd1 O5 88.75(19) . 4_576 ?
O1 Cd1 O9 170.2(2) . 4_576 ?
O1 Cd1 O14 87.92(18) . . ?
O1 Cd1 O15 95.28(19) . . ?
O5 Cd1 Cd3 59.45(14) 4_576 4_576 ?
O9 Cd1 Cd3 106.11(14) 4_576 4_576 ?
O9 Cd1 O5 87.5(2) 4_576 4_576 ?
O14 Cd1 Cd3 166.87(12) . 4_576 ?
O14 Cd1 O5 124.72(19) . 4_576 ?
O14 Cd1 O9 86.85(18) . 4_576 ?
O15 Cd1 Cd3 41.62(14) . 4_576 ?
O15 Cd1 O5 97.9(2) . 4_576 ?
O15 Cd1 O9 94.16(18) . 4_576 ?
O15 Cd1 O14 137.33(18) . . ?
O12 Cd2 O12 180.00(17) . 3_466 ?
O12 Cd2 O16 85.4(2) . . ?
O12 Cd2 O16 85.4(2) 3_466 3_466 ?
O12 Cd2 O16 94.6(2) . 3_466 ?
O12 Cd2 O16 94.6(2) 3_466 . ?
O15 Cd2 O12 82.32(18) . 3_466 ?
O15 Cd2 O12 82.33(18) 3_466 . ?
O15 Cd2 O12 97.68(18) 3_466 3_466 ?
O15 Cd2 O12 97.67(18) . . ?
O15 Cd2 O15 180.0 . 3_466 ?
O15 Cd2 O16 98.4(2) . 3_466 ?
O15 Cd2 O16 81.6(2) . . ?
O15 Cd2 O16 98.4(2) 3_466 . ?
O15 Cd2 O16 81.6(2) 3_466 3_466 ?
O16 Cd2 O16 180.0 3_466 . ?
O2 Cd3 Cd1 69.53(12) 4_675 4_675 ?
O2 Cd3 O11 149.57(18) 4_675 2_455 ?
O2 Cd3 O12 96.33(17) 4_675 2_455 ?
O2 Cd3 O15 82.58(18) 4_675 4_675 ?
O4 Cd3 Cd1 78.02(15) . 4_675 ?
O4 Cd3 O2 126.30(19) . 4_675 ?
O4 Cd3 O11 84.07(19) . 2_455 ?
O4 Cd3 O12 136.27(18) . 2_455 ?
O4 Cd3 O15 98.6(2) . 4_675 ?
O4 Cd3 N1 95.2(2) . . ?
O11 Cd3 Cd1 122.24(14) 2_455 4_675 ?
O11 Cd3 O12 53.45(16) 2_455 2_455 ?
O12 Cd3 Cd1 113.69(11) 2_455 4_675 ?
O15 Cd3 Cd1 39.50(11) 4_675 4_675 ?
O15 Cd3 O11 91.72(18) 4_675 2_455 ?
O15 Cd3 O12 75.48(15) 4_675 2_455 ?
N1 Cd3 Cd1 138.80(16) . 4_675 ?
N1 Cd3 O2 83.4(2) . 4_675 ?
N1 Cd3 O11 96.9(2) . 2_455 ?
N1 Cd3 O12 99.29(19) . 2_455 ?
N1 Cd3 O15 164.4(2) . 4_675 ?
O6 Cd4 O7 53.09(17) 2_655 2_655 ?
O6 Cd4 O13 87.75(17) 2_655 1_755 ?
O6 Cd4 O14 139.77(16) 2_655 1_755 ?
O6 Cd4 O17 135.17(18) 2_655 . ?
O13 Cd4 O7 138.39(16) 1_755 2_655 ?
O13 Cd4 O14 52.86(15) 1_755 1_755 ?
O14 Cd4 O7 166.79(16) 1_755 2_655 ?
O17 Cd4 O7 84.70(17) . 2_655 ?
O17 Cd4 O13 136.50(17) . 1_755 ?
O17 Cd4 O14 83.64(16) . 1_755 ?
N4 Cd4 O6 86.6(2) . 2_655 ?
N4 Cd4 O7 99.3(2) . 2_655 ?
N4 Cd4 O13 90.6(2) . 1_755 ?
N4 Cd4 O14 86.1(2) . 1_755 ?
N4 Cd4 O17 86.3(2) . . ?
N5 Cd4 O6 102.0(2) . 2_655 ?
N5 Cd4 O7 87.1(2) . 2_655 ?
N5 Cd4 O13 88.3(2) . 1_755 ?
N5 Cd4 O14 86.41(19) . 1_755 ?
N5 Cd4 O17 88.6(2) . . ?
N5 Cd4 N4 171.3(2) . . ?
C1 O1 Cd1 126.6(5) . . ?
C1 O2 Cd3 134.9(4) . 4_576 ?
C5 O3 C8 119.3(5) . . ?
C14 O4 Cd3 112.7(5) . . ?
C14 O5 Cd1 124.1(5) . 4_675 ?
C15 O6 Cd4 98.2(4) . 2_645 ?
C15 O7 Cd4 85.6(4) . 2_645 ?
C16 O9 Cd1 125.1(5) . 4_675 ?
C20 O10 C23 120.3(6) . . ?
C29 O11 Cd3 97.2(4) . 2_445 ?
Cd2 O12 Cd3 93.70(16) . 2_445 ?
C29 O12 Cd2 121.5(4) . . ?
C29 O12 Cd3 87.4(4) . 2_445 ?
C30 O13 Cd4 95.9(4) . 1_355 ?
Cd1 O14 Cd4 130.7(2) . 1_355 ?
C30 O14 Cd1 127.9(4) . . ?
C30 O14 Cd4 90.0(4) . 1_355 ?
Cd1 O15 Cd2 140.4(2) . . ?
Cd1 O15 Cd3 98.87(18) . 4_576 ?
Cd2 O15 Cd3 102.39(19) . 4_576 ?
C31 N1 Cd3 125.3(5) . . ?
C31 N1 C32 107.0(7) . . ?
C32 N1 Cd3 126.7(5) . . ?
C31 N2 C33 106.5(7) . . ?
C31 N2 C34 125.8(7) . . ?
C33 N2 C34 127.4(7) . . ?
C38 N3 C37 124.7(8) . . ?
C38 N3 C39 107.2(7) . . ?
C39 N3 C37 127.7(7) . . ?
C38 N4 Cd4 124.4(5) . . ?
C38 N4 C40 106.0(7) . . ?
C40 N4 Cd4 127.9(5) . . ?
C41 N5 Cd4 121.3(5) . . ?
C41 N5 C42 106.1(7) . . ?
C42 N5 Cd4 129.0(5) . . ?
C41 N6 C43 107.5(7) . . ?
C41 N6 C44 125.5(8) . . ?
C43 N6 C44 127.0(8) . . ?
O1 C1 O2 126.3(6) . . ?
O1 C1 C2 116.5(6) . . ?
O2 C1 C2 117.3(6) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 C7 119.4(6) . . ?
C7 C2 C1 119.9(6) . . ?
C2 C3 C4 119.9(7) . . ?
C5 C4 C3 120.5(7) . . ?
O3 C5 C6 122.4(6) . . ?
C4 C5 O3 116.5(6) . . ?
C4 C5 C6 121.0(6) . . ?
C7 C6 C5 118.5(6) . . ?
C6 C7 C2 120.6(7) . . ?
C9 C8 O3 116.6(6) . . ?
C13 C8 O3 121.4(6) . . ?
C13 C8 C9 121.7(6) . . ?
C8 C9 C10 119.7(6) . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 C14 119.8(6) . . ?
C11 C10 C14 121.2(6) . . ?
C12 C11 C10 120.5(6) . . ?
C11 C12 C15 120.9(6) . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 C15 119.1(6) . . ?
C8 C13 C12 119.3(6) . . ?
O4 C14 O5 124.1(7) . . ?
O4 C14 C10 117.7(7) . . ?
O5 C14 C10 118.1(6) . . ?
O6 C15 O7 122.7(6) . . ?
O6 C15 C12 117.9(6) . . ?
O7 C15 C12 119.4(6) . . ?
O8 C16 O9 126.6(7) . . ?
O8 C16 C17 118.8(7) . . ?
O9 C16 C17 114.6(6) . . ?
C18 C17 C16 121.6(7) . . ?
C22 C17 C16 120.1(7) . . ?
C22 C17 C18 118.2(7) . . ?
C17 C18 C19 121.0(8) . . ?
C20 C19 C18 119.5(8) . . ?
O10 C20 C21 116.8(8) . . ?
C19 C20 O10 121.9(9) . . ?
C19 C20 C21 121.2(7) . . ?
C22 C21 C20 118.7(8) . . ?
C17 C22 C21 121.2(8) . . ?
C24 C23 O10 115.1(6) . . ?
C28 C23 O10 123.5(6) . . ?
C28 C23 C24 121.3(6) . . ?
C23 C24 C25 119.5(6) . . ?
C24 C25 C29 119.5(6) . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 C29 120.9(6) . . ?
C27 C26 C25 120.7(6) . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 C30 121.5(6) . . ?
C28 C27 C30 118.4(6) . . ?
C23 C28 C27 119.0(6) . . ?
O11 C29 O12 121.9(6) . . ?
O11 C29 C25 119.7(6) . . ?
O12 C29 C25 118.3(6) . . ?
O13 C30 O14 121.0(6) . . ?
O13 C30 C27 119.6(6) . . ?
O14 C30 C27 119.3(6) . . ?
N1 C31 N2 111.0(7) . . ?
N1 C32 C33 108.8(7) . . ?
C32 C33 N2 106.7(7) . . ?
N2 C34 C35 113.3(8) . . ?
C36 C35 C34 118.9(11) . . ?
C35 C36 C37 121.3(11) . . ?
N3 C37 C36 112.7(8) . . ?
N4 C38 N3 111.4(7) . . ?
N3 C39 C40 106.4(8) . . ?
N4 C40 C39 109.1(8) . . ?
N5 C41 N6 111.0(7) . . ?
N5 C42 C43 109.3(8) . . ?
N6 C43 C42 106.1(8) . . ?
N6 C44 C45 111.0(8) . . ?
C45 C45 C44 113.7(11) 3_976 . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2183495'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2022-07-02 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O2       ..O6       .       2.83 Ang.  
                                            1-x,1/2+y,3/2-z  =      2_656 Check 
RESPONSE: There is no hydrogen bonding between the O atoms
of different carboxylate groups. This is a false alert.
;
_audit_creation_date             2021-09-19
_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         '0.5(C104 H92 Cd6 N16 O28)'
_chemical_formula_sum            'C52 H46 Cd3 N8 O14'
_chemical_formula_weight         1344.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6780(12)
_cell_length_b                   17.8838(17)
_cell_length_c                   11.3101(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.053(2)
_cell_angle_gamma                90
_cell_volume                     2516.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.642
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0635 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.8232. 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    1.774
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.715
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_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                4724
_reflns_number_total             5711
_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         0.573
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.140
_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)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C18(H18),
 C19(H19), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_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 0.26424(2) 0.56436(2) 0.11187(2) 0.02275(8) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 0.500000 0.000000 0.02016(9) Uani 1 2 d S T P . .
O1 O 0.1682(2) 0.45482(15) 0.9689(2) 0.0414(6) Uani 1 1 d . . . . .
O2 O 0.31747(18) 0.51105(12) 0.9451(2) 0.0281(5) Uani 1 1 d . . . . .
O3 O 0.2664(2) 0.27773(13) 0.5146(2) 0.0361(6) Uani 1 1 d . . . . .
O4 O 0.3527(2) 0.47048(15) 0.2253(2) 0.0498(8) Uani 1 1 d . . . . .
O5 O 0.4823(2) 0.41908(13) 0.1430(2) 0.0365(6) Uani 1 1 d . . . . .
O6 O 0.5415(2) 0.10461(13) 0.3951(2) 0.0410(6) Uani 1 1 d . . . . .
O7 O 0.6487(2) 0.18008(14) 0.3228(2) 0.0407(6) Uani 1 1 d . . . . .
N1 N 0.1733(2) 0.56582(16) 0.2686(2) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.1337(3) 0.5899(2) 0.4452(3) 0.0466(8) Uani 1 1 d . . . . .
N3 N 0.0831(2) 0.68366(16) 0.7924(3) 0.0346(7) Uani 1 1 d . . . . .
N4 N 0.1421(2) 0.62955(16) 0.9674(2) 0.0304(6) Uani 1 1 d . . . . .
C1 C 0.2432(3) 0.46294(19) 0.9137(3) 0.0268(7) Uani 1 1 d . . . . .
C2 C 0.2480(3) 0.41651(18) 0.8048(3) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.3183(3) 0.43522(18) 0.7288(3) 0.0279(7) Uani 1 1 d . . . . .
H3 H 0.360113 0.478128 0.744273 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3271(3) 0.39100(19) 0.6305(3) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.374307 0.404154 0.580368 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2649(3) 0.32709(17) 0.6076(3) 0.0240(7) Uani 1 1 d . . . . .
C6 C 0.1944(3) 0.30796(18) 0.6821(3) 0.0289(7) Uani 1 1 d . . . . .
H6 H 0.152284 0.265213 0.666297 0.035 Uiso 1 1 calc R . . . .
C7 C 0.1866(3) 0.35228(19) 0.7799(3) 0.0297(7) Uani 1 1 d . . . . .
H7 H 0.139345 0.338878 0.829832 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3423(3) 0.28622(17) 0.4409(3) 0.0246(7) Uani 1 1 d . . . . .
C9 C 0.3414(3) 0.34756(17) 0.3670(3) 0.0251(7) Uani 1 1 d . . . . .
H9 H 0.292078 0.385893 0.368183 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4153(3) 0.35154(16) 0.2906(3) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.4868(3) 0.29302(16) 0.2880(3) 0.0230(6) Uani 1 1 d . . . . .
H11 H 0.536130 0.295574 0.236959 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4851(3) 0.23064(16) 0.3609(3) 0.0228(6) Uani 1 1 d . . . . .
C13 C 0.4129(3) 0.22774(17) 0.4385(3) 0.0254(7) Uani 1 1 d . . . . .
H13 H 0.411947 0.186632 0.488609 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4164(3) 0.41961(17) 0.2124(3) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.5631(3) 0.16762(17) 0.3581(3) 0.0280(7) Uani 1 1 d . . . . .
C16 C 0.2137(3) 0.5859(2) 0.3816(3) 0.0338(8) Uani 1 1 d . . . . .
C17 C 0.3285(3) 0.5975(3) 0.4329(4) 0.0506(11) Uani 1 1 d . . . . .
H17A H 0.359196 0.551611 0.467906 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.335758 0.635466 0.493955 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.365411 0.612923 0.370414 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.0401(4) 0.5700(3) 0.3704(4) 0.0551(12) Uani 1 1 d . . . . .
H18 H -0.027539 0.566941 0.390583 0.066 Uiso 1 1 calc R . . . .
C19 C 0.0647(3) 0.5554(2) 0.2609(3) 0.0418(9) Uani 1 1 d . . . . .
H19 H 0.016268 0.540800 0.192231 0.050 Uiso 1 1 calc R . . . .
C20 C 0.1410(4) 0.6194(3) 0.5675(3) 0.0631(14) Uani 1 1 d . . . . .
H20A H 0.213208 0.637891 0.597001 0.076 Uiso 1 1 calc R . . . .
H20B H 0.127114 0.579499 0.620499 0.076 Uiso 1 1 calc R . . . .
C21 C 0.0620(4) 0.6814(2) 0.5698(3) 0.0559(12) Uani 1 1 d . . . . .
H21A H 0.064103 0.714253 0.502066 0.067 Uiso 1 1 calc R . . . .
H21B H -0.009500 0.659856 0.558049 0.067 Uiso 1 1 calc R . . . .
C22 C 0.0788(4) 0.7278(2) 0.6821(3) 0.0490(11) Uani 1 1 d . . . . .
H22A H 0.145458 0.755389 0.688235 0.059 Uiso 1 1 calc R . . . .
H22B H 0.020823 0.763806 0.675842 0.059 Uiso 1 1 calc R . . . .
C23 C 0.1695(3) 0.66967(19) 0.8790(3) 0.0313(8) Uani 1 1 d . . . . .
C24 C 0.2803(3) 0.6937(3) 0.8741(4) 0.0502(11) Uani 1 1 d . . . . .
H24A H 0.324292 0.650530 0.869789 0.075 Uiso 1 1 calc GR . . . .
H24B H 0.309088 0.721885 0.945277 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.279237 0.724381 0.804258 0.075 Uiso 1 1 calc GR . . . .
C25 C 0.0330(3) 0.6177(2) 0.9338(3) 0.0376(8) Uani 1 1 d . . . . .
H25 H -0.008873 0.591335 0.978725 0.045 Uiso 1 1 calc R . . . .
C26 C -0.0038(3) 0.6497(2) 0.8271(4) 0.0430(9) Uani 1 1 d . . . . .
H26 H -0.074203 0.649202 0.784496 0.052 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
Cd1 O2 2.326(2) 1_554 ?
Cd1 O4 2.274(2) . ?
Cd1 O6 2.581(3) 2_655 ?
Cd1 O7 2.395(2) 2_655 ?
Cd1 N1 2.293(3) . ?
Cd1 N4 2.335(3) 1_554 ?
Cd2 O2 2.287(2) 1_554 ?
Cd2 O2 2.287(2) 3_666 ?
Cd2 O5 2.214(2) . ?
Cd2 O5 2.214(2) 3_665 ?
Cd2 O6 2.329(2) 4_565 ?
Cd2 O6 2.329(2) 2_655 ?
O1 C1 1.242(4) . ?
O2 C1 1.274(4) . ?
O3 C5 1.375(3) . ?
O3 C8 1.397(3) . ?
O4 C14 1.243(4) . ?
O5 C14 1.252(4) . ?
O6 C15 1.250(4) . ?
O7 C15 1.247(4) . ?
N1 C16 1.332(4) . ?
N1 C19 1.375(5) . ?
N2 C16 1.353(4) . ?
N2 C18 1.366(5) . ?
N2 C20 1.467(5) . ?
N3 C22 1.468(4) . ?
N3 C23 1.345(4) . ?
N3 C26 1.378(5) . ?
N4 C23 1.330(4) . ?
N4 C25 1.380(4) . ?
C1 C2 1.497(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.386(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.384(4) . ?
C6 C7 1.379(4) . ?
C8 C9 1.378(4) . ?
C8 C13 1.380(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.389(4) . ?
C10 C14 1.506(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.385(4) . ?
C12 C15 1.504(4) . ?
C16 C17 1.475(5) . ?
C18 C19 1.360(5) . ?
C20 C21 1.498(6) . ?
C21 C22 1.497(5) . ?
C23 C24 1.480(5) . ?
C25 C26 1.336(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O6 70.29(8) 1_554 2_655 ?
O2 Cd1 O7 114.61(8) 1_554 2_655 ?
O2 Cd1 N4 83.90(9) 1_554 1_554 ?
O4 Cd1 O2 88.07(8) . 1_554 ?
O4 Cd1 O6 81.53(10) . 2_655 ?
O4 Cd1 O7 108.40(11) . 2_655 ?
O4 Cd1 N1 80.76(10) . . ?
O4 Cd1 N4 162.23(11) . 1_554 ?
O7 Cd1 O6 51.87(8) 2_655 2_655 ?
N1 Cd1 O2 154.00(9) . 1_554 ?
N1 Cd1 O6 130.15(9) . 2_655 ?
N1 Cd1 O7 91.25(9) . 2_655 ?
N1 Cd1 N4 99.84(10) . 1_554 ?
N4 Cd1 O6 110.34(9) 1_554 2_655 ?
N4 Cd1 O7 89.36(10) 1_554 2_655 ?
O2 Cd2 O2 180.0 1_554 3_666 ?
O2 Cd2 O6 104.28(9) 3_666 2_655 ?
O2 Cd2 O6 75.72(9) 1_554 2_655 ?
O2 Cd2 O6 104.28(9) 1_554 4_565 ?
O2 Cd2 O6 75.72(9) 3_666 4_565 ?
O5 Cd2 O2 90.93(9) . 1_554 ?
O5 Cd2 O2 90.93(9) 3_665 3_666 ?
O5 Cd2 O2 89.07(9) 3_665 1_554 ?
O5 Cd2 O2 89.07(9) . 3_666 ?
O5 Cd2 O5 180.00(13) . 3_665 ?
O5 Cd2 O6 95.08(9) . 2_655 ?
O5 Cd2 O6 84.92(9) 3_665 2_655 ?
O5 Cd2 O6 84.92(9) . 4_565 ?
O5 Cd2 O6 95.08(9) 3_665 4_565 ?
O6 Cd2 O6 180.00(10) 4_565 2_655 ?
Cd2 O2 Cd1 104.53(8) 1_556 1_556 ?
C1 O2 Cd1 100.86(19) . 1_556 ?
C1 O2 Cd2 132.3(2) . 1_556 ?
C5 O3 C8 119.9(2) . . ?
C14 O4 Cd1 137.4(2) . . ?
C14 O5 Cd2 128.8(2) . . ?
Cd2 O6 Cd1 95.83(8) 2_645 2_645 ?
C15 O6 Cd1 88.3(2) . 2_645 ?
C15 O6 Cd2 168.4(2) . 2_645 ?
C15 O7 Cd1 97.15(19) . 2_645 ?
C16 N1 Cd1 125.9(2) . . ?
C16 N1 C19 107.1(3) . . ?
C19 N1 Cd1 126.5(2) . . ?
C16 N2 C18 107.9(3) . . ?
C16 N2 C20 127.0(4) . . ?
C18 N2 C20 124.6(4) . . ?
C23 N3 C22 127.6(3) . . ?
C23 N3 C26 107.1(3) . . ?
C26 N3 C22 125.2(3) . . ?
C23 N4 Cd1 124.2(2) . 1_556 ?
C23 N4 C25 105.5(3) . . ?
C25 N4 Cd1 127.7(2) . 1_556 ?
O1 C1 O2 122.4(3) . . ?
O1 C1 C2 120.3(3) . . ?
O2 C1 C2 117.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 121.1(3) . . ?
C7 C2 C3 118.4(3) . . ?
C4 C3 C2 121.2(3) . . ?
C5 C4 C3 119.4(3) . . ?
O3 C5 C4 125.6(3) . . ?
O3 C5 C6 114.3(3) . . ?
C4 C5 C6 120.1(3) . . ?
C7 C6 C5 120.0(3) . . ?
C6 C7 C2 121.0(3) . . ?
C9 C8 O3 121.5(3) . . ?
C9 C8 C13 121.4(3) . . ?
C13 C8 O3 116.9(3) . . ?
C8 C9 C10 119.3(3) . . ?
C9 C10 C14 119.3(3) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 C14 121.1(3) . . ?
C10 C11 C12 120.5(3) . . ?
C11 C12 C15 120.2(3) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 C15 120.2(3) . . ?
C8 C13 C12 119.6(3) . . ?
O4 C14 O5 127.3(3) . . ?
O4 C14 C10 116.3(3) . . ?
O5 C14 C10 116.4(3) . . ?
O6 C15 C12 118.8(3) . . ?
O7 C15 O6 121.9(3) . . ?
O7 C15 C12 119.3(3) . . ?
N1 C16 N2 109.5(3) . . ?
N1 C16 C17 125.8(3) . . ?
N2 C16 C17 124.5(3) . . ?
C19 C18 N2 106.9(4) . . ?
C18 C19 N1 108.5(4) . . ?
N2 C20 C21 111.2(3) . . ?
C22 C21 C20 116.0(4) . . ?
N3 C22 C21 113.5(3) . . ?
N3 C23 C24 124.4(3) . . ?
N4 C23 N3 110.8(3) . . ?
N4 C23 C24 124.8(3) . . ?
C26 C25 N4 109.9(3) . . ?
C25 C26 N3 106.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
