# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2058565'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_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         'C54 H38 Cd3 O22, 2(H2 O)'
_chemical_formula_sum            'C54 H42 Cd3 O24'
_chemical_formula_weight         1412.07
_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'
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                   7.9080(2)
_cell_length_b                   9.0612(2)
_cell_length_c                   18.6420(3)
_cell_angle_alpha                95.133(2)
_cell_angle_beta                 100.853(2)
_cell_angle_gamma                107.104(2)
_cell_volume                     1238.88(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6100
_cell_measurement_theta_min      2.4330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_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  0.0389
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.008
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 123.00   0.50    0.05    --   43.18  23.00  82.00  212
  2  ω     99.00 167.00   0.50    0.05    --  109.88  23.00  82.00  136
  3  ω     96.00 145.00   0.50    0.05    --  109.88 125.00  60.00   98
  4  ω     95.00 178.00   0.50    0.05    --  109.88 125.00 150.00  166
  5  ω     32.00 103.00   0.50    0.05    --  109.88 -23.00 -82.00  142
  6  ω     65.00 146.00   0.50    0.05    --  109.88  15.00-180.00  162
  7  ω     73.00 105.00   0.50    0.05    --  109.88 -94.00 -30.00   64
  8  ω     93.00 119.00   0.50    0.05    --  109.88-125.00 -30.00   52
  9  ω     93.00 119.00   0.50    0.05    --  109.88-125.00-120.00   52
 10  ω     76.00 121.00   0.50    0.05    --  109.88-125.00-150.00   90
 11  ω     44.00  88.00   0.50    0.05    --  109.88-125.00 -30.00   88
 12  ω     39.00  91.00   0.50    0.05    --  109.88 -61.00  60.00  104
 13  ω     41.00 108.00   0.50    0.05    --  109.88 -94.00  90.00  134
 14  ω     36.00  94.00   0.50    0.05    --   43.18-125.00 -30.00  116
 15  ω     36.00 108.00   0.50    0.05    --  109.88 -94.00 -90.00  144
 16  ω     39.00  65.00   0.50    0.05    --  109.88-125.00-120.00   52
 17  ω     41.00  70.00   0.50    0.05    --  109.88 -94.00-120.00   58
 18  ω     34.00 131.00   0.50    0.05    --  109.88 -45.00 -60.00  194
 19  ω     34.00 127.00   0.50    0.05    --  109.88 -30.00  90.00  186
 20  ω      6.00  36.00   0.50    0.05    --  -43.18  23.00  82.00   60
 21  ω    -33.00   3.00   0.50    0.05    --  -43.18  23.00  82.00   72
 22  ω    -65.00  27.00   0.50    0.05    --  -43.18  57.00 150.00  184
 23  ω    -65.00 -36.00   0.50    0.05    --  -43.18  23.00  82.00   58
 24  ω    -88.00 -63.00   0.50    0.05    --  -90.25  23.00  82.00   50
 25  ω   -120.00 -20.00   0.50    0.05    --  -43.18 -23.00 -82.00  200
 26  ω    -34.00  -9.00   0.50    0.05    --   43.18 -23.00 -82.00   50
 27  ω   -117.00 -92.00   0.50    0.05    --  -43.18-125.00  30.00   50
 28  ω   -129.00 -80.00   0.50    0.05    --  -90.25 -23.00 -82.00   98
 29  ω    -60.00 -30.00   0.50    0.05    --  -90.25  77.00-120.00   60
 30  ω    -66.00 -17.00   0.50    0.05    --  -90.25 125.00-180.00   98
 31  ω   -115.00 -70.00   0.50    0.05    --  -90.25  77.00-120.00   90
 32  ω   -164.00-139.00   0.50    0.05    --  -90.25 -23.00 -82.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1459505000
_diffrn_orient_matrix_UB_12      0.0583450000
_diffrn_orient_matrix_UB_13      0.0261246000
_diffrn_orient_matrix_UB_21      0.1145275000
_diffrn_orient_matrix_UB_22      0.1699978000
_diffrn_orient_matrix_UB_23      -0.0000769000
_diffrn_orient_matrix_UB_31      -0.0967008000
_diffrn_orient_matrix_UB_32      -0.0105460000
_diffrn_orient_matrix_UB_33      -0.0810585000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4652
_reflns_number_total             4950
_reflns_odcompleteness_completeness 99.86
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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         0.907
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.064
_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)+(0.0583P)²+0.3775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.86 with sigma of 0.02
 O1W-H1WB
 0.86 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
;
_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 0.5000 1.0000 0.0000 0.02465(10) Uani 1 2 d S T P . .
Cd2 Cd 0.23458(3) 0.58979(2) 0.99269(2) 0.02454(9) Uani 1 1 d . . . . .
O1 O 0.6445(4) 0.9302(3) 0.09480(13) 0.0489(7) Uani 1 1 d . . . . .
O1W O 0.1993(3) 0.8385(3) 0.99813(12) 0.0291(5) Uani 1 1 d D . . . .
H1WA H 0.1193 0.8444 0.9633 0.050(13) Uiso 1 1 d DR . . . .
H1WB H 0.1652 0.8341 1.0387 0.034(10) Uiso 1 1 d DR . . . .
O2 O 0.4543(3) 0.6960(3) 0.09682(13) 0.0430(6) Uani 1 1 d . . . . .
O2W O 0.2695(5) 0.3529(4) 0.99347(17) 0.0603(8) Uani 1 1 d . . . . .
H2WA H 0.1645 0.2805 0.9869 0.090 Uiso 1 1 d R . . . .
H2WB H 0.3269 0.3452 1.0371 0.090 Uiso 1 1 d R . . . .
O3 O 0.8869(3) 0.8974(3) 0.43205(12) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.4246(3) 0.7921(3) 0.56980(12) 0.0374(5) Uani 1 1 d . . . . .
O5 O 0.8402(3) 0.4927(3) 0.57894(12) 0.0360(5) Uani 1 1 d . . . . .
O6 O 0.9444(3) 0.4497(2) 0.92226(11) 0.0247(4) Uani 1 1 d . . . . .
O7 O 0.9103(4) 0.2049(3) 0.87556(13) 0.0394(6) Uani 1 1 d . . . . .
O8 O 0.5609(3) 0.8207(3) 0.91896(12) 0.0362(5) Uani 1 1 d . . . . .
O9 O 0.3066(3) 0.6190(3) 0.88363(12) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.5796(4) 0.8190(4) 0.12734(17) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.6629(4) 0.8350(4) 0.20781(16) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.8043(4) 0.9701(4) 0.24342(17) 0.0289(6) Uani 1 1 d . . . . .
H3 H 0.8504 1.0480 0.2165 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8755(4) 0.9882(4) 0.31827(17) 0.0276(6) Uani 1 1 d . . . . .
H4 H 0.9710 1.0771 0.3417 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8037(4) 0.8729(4) 0.35854(15) 0.0254(6) Uani 1 1 d . . . . .
C6 C 0.6621(4) 0.7391(4) 0.32381(18) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.6140 0.6622 0.3509 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5939(4) 0.7218(4) 0.24895(17) 0.0312(7) Uani 1 1 d . . . . .
H7 H 0.4995 0.6321 0.2256 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8631(4) 0.6946(4) 0.50636(16) 0.0304(6) Uani 1 1 d . . . . .
H8 H 0.9633 0.6756 0.4931 0.036 Uiso 1 1 calc R . . . .
C9 C 0.7959(4) 0.8064(4) 0.47818(15) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.6490(5) 0.8408(4) 0.49845(17) 0.0317(7) Uani 1 1 d . . . . .
H10 H 0.6067 0.9178 0.4792 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5683(4) 0.7564(4) 0.54810(16) 0.0285(6) Uani 1 1 d . . . . .
C12 C 0.6283(4) 0.6384(4) 0.57562(16) 0.0285(6) Uani 1 1 d . . . . .
H12 H 0.5695 0.5791 0.6072 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7765(4) 0.6110(4) 0.55515(16) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.8482(4) 0.4620(4) 0.65047(16) 0.0276(6) Uani 1 1 d . . . . .
C15 C 0.8567(4) 0.5698(4) 0.71047(17) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.8470 0.6675 0.7033 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8798(4) 0.5299(3) 0.78038(16) 0.0264(6) Uani 1 1 d . . . . .
H16 H 0.8851 0.6015 0.8204 0.032 Uiso 1 1 calc R . . . .
C17 C 0.8953(4) 0.3854(3) 0.79230(16) 0.0231(5) Uani 1 1 d . . . . .
C18 C 0.8876(4) 0.2793(4) 0.73195(16) 0.0265(6) Uani 1 1 d . . . . .
H18 H 0.8994 0.1823 0.7393 0.032 Uiso 1 1 calc R . . . .
C19 C 0.8626(4) 0.3168(4) 0.66115(16) 0.0287(6) Uani 1 1 d . . . . .
H19 H 0.8555 0.2446 0.6210 0.034 Uiso 1 1 calc R . . . .
C20 C 0.9183(4) 0.3417(3) 0.86752(16) 0.0233(6) Uani 1 1 d . . . . .
C21 C 0.4214(4) 0.7783(4) 0.64386(17) 0.0293(6) Uani 1 1 d . . . . .
C22 C 0.2991(4) 0.6498(4) 0.66046(17) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.2151 0.5753 0.6229 0.039 Uiso 1 1 calc R . . . .
C23 C 0.3033(4) 0.6333(4) 0.73405(17) 0.0289(6) Uani 1 1 d . . . . .
H23 H 0.2224 0.5465 0.7459 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4276(4) 0.7457(4) 0.79006(16) 0.0260(6) Uani 1 1 d . . . . .
C25 C 0.5451(4) 0.8762(4) 0.77183(18) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.6265 0.9531 0.8091 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5424(5) 0.8929(4) 0.69872(19) 0.0345(7) Uani 1 1 d . . . . .
H26 H 0.6213 0.9806 0.6867 0.041 Uiso 1 1 calc R . . . .
C27 C 0.4308(4) 0.7274(4) 0.86970(16) 0.0276(6) Uani 1 1 d . . . . .
O3W O -0.0595(4) 0.8930(3) 0.89816(16) 0.0466(6) Uani 1 1 d . . . . .
H3WA H -0.1683 0.8757 0.9028 0.070 Uiso 1 1 d R . . . .
H3WB H -0.0362 0.9597 0.8692 0.070 Uiso 1 1 d 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 O1 2.167(2) . ?
Cd1 O1 2.167(2) 2_675 ?
Cd1 O1W 2.389(2) 2_676 ?
Cd1 O1W 2.389(2) 1_554 ?
Cd1 O8 2.334(2) 1_554 ?
Cd1 O8 2.334(2) 2_676 ?
Cd2 O1W 2.346(2) . ?
Cd2 O2 2.264(2) 1_556 ?
Cd2 O2W 2.244(3) . ?
Cd2 O6 2.335(2) 1_455 ?
Cd2 O6 2.3011(19) 2_667 ?
Cd2 O9 2.230(2) . ?
O1 C1 1.252(4) . ?
O1W Cd1 2.389(2) 1_556 ?
O1W H1WA 0.8352 . ?
O1W H1WB 0.8491 . ?
O2 Cd2 2.264(2) 1_554 ?
O2 C1 1.254(4) . ?
O2W H2WA 0.8727 . ?
O2W H2WB 0.8730 . ?
O3 C5 1.371(4) . ?
O3 C9 1.396(4) . ?
O4 C11 1.388(4) . ?
O4 C21 1.402(4) . ?
O5 C13 1.384(4) . ?
O5 C14 1.380(4) . ?
O6 Cd2 2.335(2) 1_655 ?
O6 Cd2 2.3011(19) 2_667 ?
O6 C20 1.290(4) . ?
O7 C20 1.246(4) . ?
O8 Cd1 2.334(2) 1_556 ?
O8 C27 1.269(4) . ?
O9 C27 1.253(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C5 C6 1.389(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C8 C13 1.387(4) . ?
C9 C10 1.395(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C11 C12 1.391(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(4) . ?
C14 C15 1.396(4) . ?
C14 C19 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C17 C18 1.393(4) . ?
C17 C20 1.484(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9300 . ?
C21 C22 1.379(5) . ?
C21 C26 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 C25 1.386(5) . ?
C24 C27 1.505(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 . 2_675 ?
O1 Cd1 O1W 81.39(9) . 2_676 ?
O1 Cd1 O1W 98.61(9) 2_675 2_676 ?
O1 Cd1 O1W 98.61(9) . 1_554 ?
O1 Cd1 O1W 81.39(9) 2_675 1_554 ?
O1 Cd1 O8 88.63(11) . 2_676 ?
O1 Cd1 O8 91.37(11) . 1_554 ?
O1 Cd1 O8 91.37(11) 2_675 2_676 ?
O1 Cd1 O8 88.63(11) 2_675 1_554 ?
O1W Cd1 O1W 180.00(10) 1_554 2_676 ?
O8 Cd1 O1W 84.66(8) 1_554 2_676 ?
O8 Cd1 O1W 84.66(8) 2_676 1_554 ?
O8 Cd1 O1W 95.34(8) 1_554 1_554 ?
O8 Cd1 O1W 95.34(8) 2_676 2_676 ?
O8 Cd1 O8 180.00(9) 2_676 1_554 ?
O2 Cd2 O1W 84.84(9) 1_556 . ?
O2 Cd2 O6 81.36(9) 1_556 2_667 ?
O2 Cd2 O6 156.73(9) 1_556 1_455 ?
O2W Cd2 O1W 177.20(9) . . ?
O2W Cd2 O2 93.09(11) . 1_556 ?
O2W Cd2 O6 92.64(11) . 2_667 ?
O2W Cd2 O6 83.95(10) . 1_455 ?
O6 Cd2 O1W 85.19(7) 2_667 . ?
O6 Cd2 O1W 97.21(7) 1_455 . ?
O6 Cd2 O6 75.75(8) 2_667 1_455 ?
O9 Cd2 O1W 88.19(9) . . ?
O9 Cd2 O2 118.55(10) . 1_556 ?
O9 Cd2 O2W 94.46(11) . . ?
O9 Cd2 O6 158.36(9) . 2_667 ?
O9 Cd2 O6 84.71(8) . 1_455 ?
C1 O1 Cd1 126.1(2) . . ?
Cd1 O1W H1WA 114.7 1_556 . ?
Cd1 O1W H1WB 118.4 1_556 . ?
Cd2 O1W Cd1 101.52(8) . 1_556 ?
Cd2 O1W H1WA 112.9 . . ?
Cd2 O1W H1WB 93.8 . . ?
H1WA O1W H1WB 112.8 . . ?
C1 O2 Cd2 142.7(2) . 1_554 ?
Cd2 O2W H2WA 110.7 . . ?
Cd2 O2W H2WB 110.7 . . ?
H2WA O2W H2WB 103.4 . . ?
C5 O3 C9 117.8(2) . . ?
C11 O4 C21 113.3(2) . . ?
C14 O5 C13 121.2(2) . . ?
Cd2 O6 Cd2 104.26(8) 2_667 1_655 ?
C20 O6 Cd2 120.55(18) . 2_667 ?
C20 O6 Cd2 121.98(18) . 1_655 ?
C27 O8 Cd1 119.0(2) . 1_556 ?
C27 O9 Cd2 127.3(2) . . ?
O1 C1 O2 124.6(3) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 C2 118.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
O3 C5 C4 115.8(3) . . ?
O3 C5 C6 123.6(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C9 C8 H8 121.1 . . ?
C9 C8 C13 117.9(3) . . ?
C13 C8 H8 121.1 . . ?
C8 C9 O3 118.7(3) . . ?
C8 C9 C10 122.5(3) . . ?
C10 C9 O3 118.6(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 H10 121.1 . . ?
O4 C11 C12 120.6(3) . . ?
C10 C11 O4 118.1(3) . . ?
C10 C11 C12 121.3(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
O5 C13 C8 116.5(3) . . ?
C12 C13 O5 121.7(3) . . ?
C12 C13 C8 121.7(3) . . ?
O5 C14 C15 124.5(3) . . ?
O5 C14 C19 114.9(3) . . ?
C19 C14 C15 120.3(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 C20 121.4(3) . . ?
C18 C17 C20 119.8(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.6(3) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O6 C20 C17 117.2(3) . . ?
O7 C20 O6 122.9(3) . . ?
O7 C20 C17 119.9(3) . . ?
C22 C21 O4 119.6(3) . . ?
C26 C21 O4 119.1(3) . . ?
C26 C21 C22 121.3(3) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 120.1(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C27 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.3(3) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
O8 C27 C24 118.2(3) . . ?
O9 C27 O8 123.6(3) . . ?
O9 C27 C24 118.2(3) . . ?
H3WA O3W H3WB 109.5 . . ?

_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 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.681
####################################################################### 
# 
# 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_yyy
_database_code_depnum_ccdc_archive 'CCDC 2058566'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H52 Cd2 N4 O22'
_chemical_formula_weight         1622.03

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.1936(5)
_cell_length_b                   15.2015(12)
_cell_length_c                   18.8590(14)
_cell_angle_alpha                71.9130(10)
_cell_angle_beta                 89.2800(10)
_cell_angle_gamma                89.947(2)
_cell_volume                     1687.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2117
_cell_measurement_theta_min      2.6925
_cell_measurement_theta_max      22.1795

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10362
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.136
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7402
_reflns_number_gt                5107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7402
_refine_ls_number_parameters     485
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.3517(6) 0.2495(3) 0.93740(17) 0.0477(9) Uani 1 1 d . . . . .
O6 O 0.0921(6) 0.3468(2) 0.94319(16) 0.0455(9) Uani 1 1 d . . . . .
C27 C 0.2120(8) 0.3070(3) 0.9068(2) 0.0351(11) Uani 1 1 d . . . . .
C24 C 0.1757(8) 0.3300(3) 0.8248(2) 0.0312(10) Uani 1 1 d . . . . .
C23 C 0.3294(8) 0.3113(3) 0.7782(2) 0.0386(12) Uani 1 1 d . . . . .
H23 H 0.4570 0.2825 0.7984 0.046 Uiso 1 1 calc R U . . .
C25 C -0.0162(8) 0.3713(4) 0.7930(2) 0.0424(13) Uani 1 1 d . . . . .
H25 H -0.1234 0.3841 0.8233 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2994(9) 0.3339(4) 0.7026(2) 0.0442(13) Uani 1 1 d . . . . .
H22 H 0.4058 0.3211 0.6720 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0490(9) 0.3933(4) 0.7175(2) 0.0474(14) Uani 1 1 d . . . . .
H26 H -0.1783 0.4199 0.6970 0.057 Uiso 1 1 calc R U . . .
Cd1 Cd 1.19881(6) 0.27825(2) 0.06157(2) 0.03244(12) Uani 1 1 d . . . . .
O10 O 1.4882(6) 0.3753(3) 0.04293(19) 0.0525(10) Uani 1 1 d D . . . .
O2 O 1.1685(5) 0.3170(2) 0.18050(17) 0.0444(9) Uani 1 1 d . . . . .
O1 O 0.8921(6) 0.3443(2) 0.10724(17) 0.0460(9) Uani 1 1 d . . . . .
O7 O 0.4794(6) 0.4555(2) 0.37756(18) 0.0504(10) Uani 1 1 d . . . . .
O9 O 0.0707(7) 0.4086(3) 0.59711(17) 0.0663(14) Uani 1 1 d . . . . .
O3 O 0.9126(6) -0.1110(3) 0.7030(2) 0.0645(11) Uani 1 1 d . . . . .
O4 O 0.6463(6) -0.2090(2) 0.70052(18) 0.0450(9) Uani 1 1 d . . . . .
H4 H 0.7167 -0.2451 0.7335 0.067 Uiso 1 1 calc R U . . .
O8 O 0.1971(6) 0.1517(2) 0.50677(19) 0.0489(9) Uani 1 1 d . . . . .
N1 N 1.3783(6) 0.1464(3) 0.13600(19) 0.0343(9) Uani 1 1 d . . . . .
N2 N 1.0023(6) 0.1460(3) 0.0630(2) 0.0331(9) Uani 1 1 d . . . . .
C1 C 0.9760(8) 0.3428(3) 0.1672(2) 0.0292(10) Uani 1 1 d . . . . .
C38 C 1.2805(7) 0.0644(3) 0.1445(2) 0.0316(10) Uani 1 1 d . . . . .
C2 C 0.8471(7) 0.3718(3) 0.2244(2) 0.0288(10) Uani 1 1 d . . . . .
C13 C 0.3479(8) 0.3006(3) 0.4416(2) 0.0379(12) Uani 1 1 d . . . . .
H13 H 0.4065 0.2770 0.4057 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6008(8) 0.4240(3) 0.3274(2) 0.0373(12) Uani 1 1 d . . . . .
C16 C 0.4011(8) -0.0733(4) 0.6082(2) 0.0390(12) Uani 1 1 d . . . . .
H16 H 0.3533 -0.1343 0.6215 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6037(7) -0.0538(3) 0.6301(2) 0.0338(11) Uani 1 1 d . . . . .
C39 C 1.0831(7) 0.0636(3) 0.1053(2) 0.0332(11) Uani 1 1 d . . . . .
C8 C 0.3716(8) 0.3925(3) 0.4356(2) 0.0366(12) Uani 1 1 d . . . . .
C18 C 0.6723(8) 0.0373(4) 0.6094(3) 0.0402(12) Uani 1 1 d . . . . .
H18 H 0.8095 0.0507 0.6228 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2820(8) 0.4280(4) 0.4889(2) 0.0410(13) Uani 1 1 d . . . . .
H9 H 0.2965 0.4904 0.4844 0.049 Uiso 1 1 calc R U . . .
C28 C 1.5619(8) 0.1463(4) 0.1718(3) 0.0429(13) Uani 1 1 d . . . . .
H28 H 1.6302 0.2026 0.1663 0.052 Uiso 1 1 calc R U . . .
C31 C 1.3644(8) -0.0207(4) 0.1901(3) 0.0414(12) Uani 1 1 d . . . . .
C19 C 0.5422(8) 0.1090(4) 0.5691(3) 0.0437(13) Uani 1 1 d . . . . .
H19 H 0.5884 0.1702 0.5565 0.052 Uiso 1 1 calc R U . . .
C37 C 0.8242(8) 0.1457(4) 0.0249(3) 0.0425(12) Uani 1 1 d . . . . .
H37 H 0.7678 0.2020 -0.0039 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3397(8) 0.0867(4) 0.5482(2) 0.0372(12) Uani 1 1 d . . . . .
C15 C 0.2700(8) -0.0033(3) 0.5672(2) 0.0376(11) Uani 1 1 d . . . . .
H15 H 0.1348 -0.0170 0.5524 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7400(8) -0.1260(4) 0.6805(3) 0.0402(12) Uani 1 1 d . . . . .
C3 C 0.6560(8) 0.4189(4) 0.2042(3) 0.0447(13) Uani 1 1 d . . . . .
H3 H 0.6091 0.4331 0.1553 0.054 Uiso 1 1 calc R U . . .
C29 C 1.6573(9) 0.0648(4) 0.2175(3) 0.0493(15) Uani 1 1 d . . . . .
H29 H 1.7869 0.0671 0.2412 0.059 Uiso 1 1 calc R U . . .
C34 C 0.9813(8) -0.0209(4) 0.1106(3) 0.0421(12) Uani 1 1 d . . . . .
C12 C 0.2352(8) 0.2444(4) 0.5021(3) 0.0418(13) Uani 1 1 d . . . . .
C7 C 0.9135(9) 0.3528(4) 0.2966(3) 0.0475(14) Uani 1 1 d . . . . .
H7 H 1.0434 0.3220 0.3109 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5327(8) 0.4452(4) 0.2561(3) 0.0453(13) Uani 1 1 d . . . . .
H4A H 0.4043 0.4773 0.2420 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1111(9) 0.3757(3) 0.6728(2) 0.0413(13) Uani 1 1 d . . . . .
C10 C 0.1723(9) 0.3695(4) 0.5480(2) 0.0467(14) Uani 1 1 d . . . . .
C32 C 1.2511(10) -0.1033(4) 0.1962(3) 0.0569(16) Uani 1 1 d . . . . .
H32 H 1.3035 -0.1589 0.2276 0.068 Uiso 1 1 calc R U . . .
C30 C 1.5581(9) -0.0161(4) 0.2263(3) 0.0523(15) Uani 1 1 d . . . . .
H30 H 1.6191 -0.0703 0.2569 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7908(9) 0.3784(4) 0.3486(3) 0.0563(17) Uani 1 1 d . . . . .
H6 H 0.8372 0.3648 0.3975 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7963(9) -0.0179(5) 0.0681(3) 0.0551(16) Uani 1 1 d . . . . .
H35 H 0.7271 -0.0724 0.0687 0.066 Uiso 1 1 calc R U . . .
C36 C 0.7187(9) 0.0648(5) 0.0263(3) 0.0548(15) Uani 1 1 d . . . . .
H36 H 0.5946 0.0675 -0.0015 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1456(9) 0.2767(4) 0.5564(3) 0.0507(15) Uani 1 1 d . . . . .
H11 H 0.0702 0.2377 0.5969 0.061 Uiso 1 1 calc R U . . .
C33 C 1.0718(11) -0.1040(4) 0.1583(3) 0.0600(16) Uani 1 1 d . . . . .
H33 H 1.0039 -0.1602 0.1632 0.072 Uiso 1 1 calc R U . . .
O11 O 0.2764(6) 0.5419(3) 0.08233(19) 0.0589(11) Uani 1 1 d . . . . .
H10B H 1.598(6) 0.361(4) 0.067(2) 0.071 Uiso 1 1 d D U . . .
H10A H 1.540(8) 0.396(4) 0.0008(13) 0.071 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C27 1.243(5) . ?
O6 C27 1.278(5) . ?
O6 Cd1 2.258(3) 1_456 ?
C27 C24 1.495(6) . ?
C24 C23 1.377(6) . ?
C24 C25 1.396(6) . ?
C23 C22 1.374(6) . ?
C23 H23 0.9300 . ?
C25 C26 1.375(6) . ?
C25 H25 0.9300 . ?
C22 C21 1.368(7) . ?
C22 H22 0.9300 . ?
C26 C21 1.373(6) . ?
C26 H26 0.9300 . ?
Cd1 O6 2.258(3) 1_654 ?
Cd1 O10 2.276(4) . ?
Cd1 N2 2.343(4) . ?
Cd1 N1 2.348(4) . ?
Cd1 O1 2.419(3) . ?
Cd1 O2 2.495(3) . ?
O10 H10B 0.816(19) . ?
O10 H10A 0.819(19) . ?
O2 C1 1.258(5) . ?
O1 C1 1.243(5) . ?
O7 C8 1.377(6) . ?
O7 C5 1.397(5) . ?
O9 C21 1.384(5) . ?
O9 C10 1.390(5) . ?
O3 C20 1.202(6) . ?
O4 C20 1.332(6) . ?
O4 H4 0.8200 . ?
O8 C14 1.379(5) . ?
O8 C12 1.405(6) . ?
N1 C28 1.329(6) . ?
N1 C38 1.349(6) . ?
N2 C37 1.325(6) . ?
N2 C39 1.359(6) . ?
C1 C2 1.507(5) . ?
C38 C31 1.415(7) . ?
C38 C39 1.440(6) . ?
C2 C7 1.371(6) . ?
C2 C3 1.378(6) . ?
C13 C12 1.376(7) . ?
C13 C8 1.374(7) . ?
C13 H13 0.9300 . ?
C5 C4 1.354(6) . ?
C5 C6 1.365(7) . ?
C16 C15 1.376(6) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(7) . ?
C17 C20 1.480(7) . ?
C39 C34 1.406(7) . ?
C8 C9 1.390(6) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9300 . ?
C9 C10 1.364(7) . ?
C9 H9 0.9300 . ?
C28 C29 1.405(7) . ?
C28 H28 0.9300 . ?
C31 C30 1.400(7) . ?
C31 C32 1.412(8) . ?
C19 C14 1.393(7) . ?
C19 H19 0.9300 . ?
C37 C36 1.386(7) . ?
C37 H37 0.9300 . ?
C14 C15 1.371(7) . ?
C15 H15 0.9300 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C29 C30 1.338(8) . ?
C29 H29 0.9300 . ?
C34 C35 1.399(7) . ?
C34 C33 1.424(8) . ?
C12 C11 1.376(6) . ?
C7 C6 1.381(6) . ?
C7 H7 0.9300 . ?
C4 H4A 0.9300 . ?
C10 C11 1.380(8) . ?
C32 C33 1.329(8) . ?
C32 H32 0.9300 . ?
C30 H30 0.9300 . ?
C6 H6 0.9300 . ?
C35 C36 1.351(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C11 H11 0.9300 . ?
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
C27 O6 Cd1 101.9(3) . 1_456 ?
O5 C27 O6 122.3(4) . . ?
O5 C27 C24 120.0(4) . . ?
O6 C27 C24 117.6(4) . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 C27 121.3(4) . . ?
C25 C24 C27 120.9(4) . . ?
C22 C23 C24 121.8(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C21 C26 C25 119.3(5) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O6 Cd1 O10 90.52(13) 1_654 . ?
O6 Cd1 N2 89.07(13) 1_654 . ?
O10 Cd1 N2 157.41(13) . . ?
O6 Cd1 N1 141.58(11) 1_654 . ?
O10 Cd1 N1 96.14(14) . . ?
N2 Cd1 N1 70.90(13) . . ?
O6 Cd1 O1 89.95(11) 1_654 . ?
O10 Cd1 O1 110.33(14) . . ?
N2 Cd1 O1 92.26(12) . . ?
N1 Cd1 O1 122.27(11) . . ?
O6 Cd1 O2 134.76(11) 1_654 . ?
O10 Cd1 O2 82.31(12) . . ?
N2 Cd1 O2 113.42(12) . . ?
N1 Cd1 O2 83.66(11) . . ?
O1 Cd1 O2 52.41(10) . . ?
Cd1 O10 H10B 122(4) . . ?
Cd1 O10 H10A 119(4) . . ?
H10B O10 H10A 101(3) . . ?
C1 O2 Cd1 91.5(2) . . ?
C1 O1 Cd1 95.5(3) . . ?
C8 O7 C5 119.3(4) . . ?
C21 O9 C10 120.6(4) . . ?
C20 O4 H4 109.5 . . ?
C14 O8 C12 117.1(4) . . ?
C28 N1 C38 118.1(4) . . ?
C28 N1 Cd1 125.7(4) . . ?
C38 N1 Cd1 116.2(3) . . ?
C37 N2 C39 118.3(4) . . ?
C37 N2 Cd1 125.3(3) . . ?
C39 N2 Cd1 116.4(3) . . ?
O1 C1 O2 120.4(4) . . ?
O1 C1 C2 120.0(4) . . ?
O2 C1 C2 119.6(4) . . ?
N1 C38 C31 122.7(4) . . ?
N1 C38 C39 118.6(4) . . ?
C31 C38 C39 118.7(5) . . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 122.1(4) . . ?
C3 C2 C1 119.6(4) . . ?
C12 C13 C8 118.3(4) . . ?
C12 C13 H13 120.8 . . ?
C8 C13 H13 120.8 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 O7 118.4(4) . . ?
C6 C5 O7 120.6(4) . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 C20 118.9(5) . . ?
C16 C17 C20 122.2(5) . . ?
N2 C39 C34 122.0(4) . . ?
N2 C39 C38 117.9(4) . . ?
C34 C39 C38 120.1(4) . . ?
O7 C8 C13 123.7(4) . . ?
O7 C8 C9 115.5(4) . . ?
C13 C8 C9 120.8(5) . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N1 C28 C29 122.7(5) . . ?
N1 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C30 C31 C38 116.4(5) . . ?
C30 C31 C32 124.6(5) . . ?
C38 C31 C32 119.0(5) . . ?
C18 C19 C14 117.9(5) . . ?
C18 C19 H19 121.1 . . ?
C14 C19 H19 121.1 . . ?
N2 C37 C36 122.6(5) . . ?
N2 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C15 C14 O8 115.3(4) . . ?
C15 C14 C19 121.3(5) . . ?
O8 C14 C19 123.4(5) . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
O3 C20 O4 123.6(5) . . ?
O3 C20 C17 124.0(5) . . ?
O4 C20 C17 112.4(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C30 C29 C28 118.8(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C35 C34 C39 117.6(5) . . ?
C35 C34 C33 124.0(5) . . ?
C39 C34 C33 118.5(5) . . ?
C11 C12 C13 122.7(5) . . ?
C11 C12 O8 118.0(5) . . ?
C13 C12 O8 119.2(4) . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C22 C21 C26 120.9(4) . . ?
C22 C21 O9 124.2(4) . . ?
C26 C21 O9 114.7(4) . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 O9 117.2(5) . . ?
C11 C10 O9 120.2(5) . . ?
C33 C32 C31 122.1(5) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C29 C30 C31 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C12 C11 C10 117.1(5) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C32 C33 C34 121.6(6) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?

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 O6 C27 O5 -2.9(5) 1_456 . . . ?
Cd1 O6 C27 C24 175.6(4) 1_456 . . . ?
O5 C27 C24 C23 -19.3(7) . . . . ?
O6 C27 C24 C23 162.3(5) . . . . ?
O5 C27 C24 C25 160.7(5) . . . . ?
O6 C27 C24 C25 -17.8(7) . . . . ?
C25 C24 C23 C22 1.5(8) . . . . ?
C27 C24 C23 C22 -178.6(5) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C27 C24 C25 C26 179.4(5) . . . . ?
C24 C23 C22 C21 -0.5(8) . . . . ?
C24 C25 C26 C21 -1.0(9) . . . . ?
Cd1 O1 C1 O2 4.0(5) . . . . ?
Cd1 O1 C1 C2 -175.9(3) . . . . ?
Cd1 O2 C1 O1 -3.9(5) . . . . ?
Cd1 O2 C1 C2 176.0(4) . . . . ?
C28 N1 C38 C31 0.5(6) . . . . ?
Cd1 N1 C38 C31 -177.4(3) . . . . ?
C28 N1 C38 C39 -179.2(4) . . . . ?
Cd1 N1 C38 C39 3.0(5) . . . . ?
O1 C1 C2 C7 165.5(5) . . . . ?
O2 C1 C2 C7 -14.4(7) . . . . ?
O1 C1 C2 C3 -14.4(7) . . . . ?
O2 C1 C2 C3 165.7(5) . . . . ?
C8 O7 C5 C4 112.6(5) . . . . ?
C8 O7 C5 C6 -71.7(7) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C17 C20 173.8(4) . . . . ?
C37 N2 C39 C34 -1.3(6) . . . . ?
Cd1 N2 C39 C34 -179.6(3) . . . . ?
C37 N2 C39 C38 178.0(4) . . . . ?
Cd1 N2 C39 C38 -0.4(5) . . . . ?
N1 C38 C39 N2 -1.7(6) . . . . ?
C31 C38 C39 N2 178.6(4) . . . . ?
N1 C38 C39 C34 177.5(4) . . . . ?
C31 C38 C39 C34 -2.2(6) . . . . ?
C5 O7 C8 C13 -10.3(7) . . . . ?
C5 O7 C8 C9 170.8(4) . . . . ?
C12 C13 C8 O7 -179.6(4) . . . . ?
C12 C13 C8 C9 -0.7(7) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C20 C17 C18 C19 -172.9(4) . . . . ?
O7 C8 C9 C10 179.9(4) . . . . ?
C13 C8 C9 C10 0.9(7) . . . . ?
C38 N1 C28 C29 0.2(6) . . . . ?
Cd1 N1 C28 C29 177.8(3) . . . . ?
N1 C38 C31 C30 -0.5(6) . . . . ?
C39 C38 C31 C30 179.2(4) . . . . ?
N1 C38 C31 C32 179.7(4) . . . . ?
C39 C38 C31 C32 -0.6(6) . . . . ?
C17 C18 C19 C14 -1.6(7) . . . . ?
C39 N2 C37 C36 -0.3(7) . . . . ?
Cd1 N2 C37 C36 177.9(3) . . . . ?
C12 O8 C14 C15 164.3(4) . . . . ?
C12 O8 C14 C19 -16.4(6) . . . . ?
C18 C19 C14 C15 0.6(7) . . . . ?
C18 C19 C14 O8 -178.7(4) . . . . ?
O8 C14 C15 C16 179.8(4) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
C17 C16 C15 C14 -0.5(7) . . . . ?
C18 C17 C20 O3 -2.6(7) . . . . ?
C16 C17 C20 O3 -176.9(5) . . . . ?
C18 C17 C20 O4 174.9(4) . . . . ?
C16 C17 C20 O4 0.6(6) . . . . ?
C7 C2 C3 C4 -0.8(8) . . . . ?
C1 C2 C3 C4 179.1(5) . . . . ?
N1 C28 C29 C30 -0.8(7) . . . . ?
N2 C39 C34 C35 2.5(6) . . . . ?
C38 C39 C34 C35 -176.7(4) . . . . ?
N2 C39 C34 C33 -177.6(4) . . . . ?
C38 C39 C34 C33 3.2(6) . . . . ?
C8 C13 C12 C11 0.2(7) . . . . ?
C8 C13 C12 O8 175.9(4) . . . . ?
C14 O8 C12 C11 -88.4(5) . . . . ?
C14 O8 C12 C13 95.6(5) . . . . ?
C3 C2 C7 C6 1.2(8) . . . . ?
C1 C2 C7 C6 -178.8(5) . . . . ?
C6 C5 C4 C3 1.1(9) . . . . ?
O7 C5 C4 C3 176.7(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C23 C22 C21 C26 -1.3(8) . . . . ?
C23 C22 C21 O9 174.3(5) . . . . ?
C25 C26 C21 C22 2.1(9) . . . . ?
C25 C26 C21 O9 -173.9(5) . . . . ?
C10 O9 C21 C22 27.3(8) . . . . ?
C10 O9 C21 C26 -156.8(5) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C8 C9 C10 O9 -175.2(4) . . . . ?
C21 O9 C10 C9 -126.0(5) . . . . ?
C21 O9 C10 C11 59.2(7) . . . . ?
C30 C31 C32 C33 -177.4(5) . . . . ?
C38 C31 C32 C33 2.4(8) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C38 C31 C30 C29 -0.2(7) . . . . ?
C32 C31 C30 C29 179.6(5) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
O7 C5 C6 C7 -176.3(5) . . . . ?
C2 C7 C6 C5 -0.4(9) . . . . ?
C39 C34 C35 C36 -2.3(7) . . . . ?
C33 C34 C35 C36 177.8(5) . . . . ?
C34 C35 C36 C37 0.9(8) . . . . ?
N2 C37 C36 C35 0.5(8) . . . . ?
C13 C12 C11 C10 0.2(7) . . . . ?
O8 C12 C11 C10 -175.6(4) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
O9 C10 C11 C12 174.5(4) . . . . ?
C31 C32 C33 C34 -1.3(8) . . . . ?
C35 C34 C33 C32 178.4(5) . . . . ?
C39 C34 C33 C32 -1.5(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O11 0.819(19) 1.92(3) 2.713(5) 163(5) 2_765
O10 H10B O1 0.816(19) 1.97(2) 2.770(5) 168(5) 1_655
C29 H29 O3 0.93 2.35 3.255(7) 165.7 2_856
C28 H28 O1 0.93 2.64 3.521(7) 157.6 1_655
C13 H13 O4 0.93 2.55 3.382(5) 149.6 2_656
O4 H4 O2 0.82 1.80 2.612(5) 167.5 2_756

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.127

