# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1949835'
loop_
_audit_author_name
_audit_author_address
'Yongsheng Yang'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H36 Cd O8, 2(C7 H7 N2)'
_chemical_formula_sum            'C74 H50 Cd N4 O8'
_chemical_formula_weight         1235.58
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.4932(11)
_cell_length_b                   13.5736(5)
_cell_length_c                   18.0604(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.554(4)
_cell_angle_gamma                90.00
_cell_volume                     5952.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4249
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      3.766
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11382
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.26
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4862
_reflns_number_total             6079
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      0.850
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C11(H11), C13(H13), C33(H33), C9(H9), C4(H4), C36(H36),
 C35(H35), C31(H31), C14(H14), C34(H34), C12(H12), C7(H7), C5(H5), C19(H19),
 C24(H24), C21(H21), C22(H22), C20(H20), C29(H29), C6(H6), C26(H26), C27(H27),
 C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.0000 -0.005994(17) 0.2500 0.03845(13) Uani 1 d . . 2 S T P
O4 O -0.06053(8) -0.10527(14) 0.15204(12) 0.0511(5) Uani 1 d . . 1 . . .
O2 O 0.02412(8) 0.08440(15) 0.15328(13) 0.0556(6) Uani 1 d . . 1 . . .
O3 O 0.05987(9) -0.13229(16) 0.22825(12) 0.0557(6) Uani 1 d . . 1 . . .
N2 N 0.03334(11) -0.15098(19) -0.02965(15) 0.0564(7) Uani 1 d . . 1 . . .
H2 H 0.0139 -0.1306 -0.0699 0.068 Uiso 1 calc . . 1 R . .
C1 C 0.06881(12) 0.1240(2) 0.18467(17) 0.0456(7) Uani 1 d . . 1 . . .
C2 C 0.09904(11) 0.1906(2) 0.13700(16) 0.0435(6) Uani 1 d . . 1 . . .
C15 C 0.12984(11) 0.1487(2) 0.08446(16) 0.0446(7) Uani 1 d . . 1 . . .
C37 C 0.08352(13) -0.1973(2) -0.02542(17) 0.0492(7) Uani 1 d . . 1 . . .
N1 N 0.05843(12) -0.18124(19) 0.08701(15) 0.0579(7) Uani 1 d . . 1 . . .
H1 H 0.0579 -0.1835 0.1345 0.070 Uiso 1 calc . . 1 R . .
C16 C -0.07700(11) -0.15117(19) 0.20368(17) 0.0432(6) Uani 1 d . . 1 . . .
C32 C 0.09982(13) -0.2174(2) 0.04992(17) 0.0496(7) Uani 1 d . . 1 . . .
C17 C -0.11896(11) -0.2324(2) 0.18894(16) 0.0426(6) Uani 1 d . . 1 . . .
C11 C 0.18949(13) 0.1707(3) -0.01322(18) 0.0579(8) Uani 1 d . . 1 . . .
H11 H 0.2073 0.2118 -0.0435 0.070 Uiso 1 calc . . 1 R . .
C10 C 0.15828(12) 0.2130(2) 0.03953(17) 0.0478(7) Uani 1 d . . 1 . . .
C13 C 0.16744(19) 0.0085(2) 0.0263(3) 0.0667(11) Uani 1 d . . 1 . . .
H13 H 0.1718 -0.0593 0.0227 0.080 Uiso 1 calc . . 1 R . .
C18 C -0.10548(13) -0.3202(2) 0.15440(17) 0.0488(7) Uani 1 d . . 1 . . .
C33 C 0.14932(14) -0.2636(2) 0.0742(2) 0.0590(9) Uani 1 d . . 1 . . .
H33 H 0.1600 -0.2779 0.1244 0.071 Uiso 1 calc . . 1 R . .
C8 C 0.12718(13) 0.3557(2) 0.10374(19) 0.0522(7) Uani 1 d . . 1 . . .
C3 C 0.09722(11) 0.2935(2) 0.14800(17) 0.0474(7) Uani 1 d . . 1 . . .
C9 C 0.15598(14) 0.3140(2) 0.05083(19) 0.0553(8) Uani 1 d . . 1 . . .
H9 H 0.1746 0.3553 0.0216 0.066 Uiso 1 calc . . 1 R . .
O1 O 0.08581(11) 0.10868(19) 0.25036(14) 0.0740(7) Uani 1 d . . 1 . . .
C4 C 0.06853(13) 0.3379(2) 0.2028(2) 0.0588(8) Uani 1 d . . 1 . . .
H4 H 0.0480 0.2989 0.2312 0.071 Uiso 1 calc . . 1 R . .
C36 C 0.11685(15) -0.2201(2) -0.0793(2) 0.0600(8) Uani 1 d . . 1 . . .
H36 H 0.1065 -0.2060 -0.1296 0.072 Uiso 1 calc . . 1 R . .
C35 C 0.16601(16) -0.2648(3) -0.0541(2) 0.0696(10) Uani 1 d . . 1 . . .
H35 H 0.1898 -0.2806 -0.0884 0.084 Uiso 1 calc . . 1 R . .
C23 C -0.14711(17) -0.3950(2) 0.1400(2) 0.0630(9) Uani 1 d . . 1 . . .
C30 C -0.17099(12) -0.2180(2) 0.21080(16) 0.0516(7) Uani 1 d . . 1 . . .
C31 C 0.02003(15) -0.1430(2) 0.0385(2) 0.0617(9) Uani 1 d . . 1 . . .
H31 H -0.0122 -0.1143 0.0503 0.074 Uiso 1 calc . . 1 R . .
C14 C 0.13601(14) 0.0457(2) 0.07572(19) 0.0566(8) Uani 1 d . . 1 . . .
H14 H 0.1181 0.0028 0.1046 0.068 Uiso 1 calc . . 1 R . .
C25 C -0.21082(13) -0.2956(3) 0.19877(19) 0.0633(10) Uani 1 d . . 1 . . .
C34 C 0.18160(16) -0.2871(2) 0.0204(3) 0.0688(10) Uani 1 d . . 1 . . .
H34 H 0.2150 -0.3190 0.0343 0.083 Uiso 1 calc . . 1 R . .
C12 C 0.19395(15) 0.0725(3) -0.0205(2) 0.0673(9) Uani 1 d . . 1 . . .
H12 H 0.2142 0.0464 -0.0559 0.081 Uiso 1 calc . . 1 R . .
C7 C 0.12712(16) 0.4603(3) 0.1182(2) 0.0683(10) Uani 1 d . . 1 . . .
H7 H 0.1460 0.5021 0.0895 0.082 Uiso 1 calc . . 1 R . .
C5 C 0.07078(16) 0.4368(3) 0.2140(2) 0.0730(10) Uani 1 d . . 1 . . .
H5 H 0.0521 0.4644 0.2506 0.088 Uiso 1 calc . . 1 R . .
C19 C -0.05309(15) -0.3392(2) 0.1327(2) 0.0645(9) Uani 1 d . . 1 . . .
H19 H -0.0251 -0.2929 0.1427 0.077 Uiso 1 calc . . 1 R . .
C24 C -0.19838(18) -0.3798(3) 0.1628(2) 0.0771(12) Uani 1 d . . 1 . . .
H24 H -0.2252 -0.4283 0.1533 0.093 Uiso 1 calc . . 1 R . .
C21 C -0.0843(4) -0.4968(3) 0.0828(3) 0.105(2) Uani 1 d . . 1 . . .
H21 H -0.0769 -0.5548 0.0586 0.126 Uiso 1 calc . . 1 R . .
C22 C -0.1339(3) -0.4824(3) 0.1037(3) 0.0906(17) Uani 1 d . . 1 . . .
H22 H -0.1606 -0.5311 0.0941 0.109 Uiso 1 calc . . 1 R . .
C20 C -0.0432(2) -0.4243(3) 0.0972(2) 0.0900(14) Uani 1 d . . 1 . . .
H20 H -0.0088 -0.4349 0.0823 0.108 Uiso 1 calc . . 1 R . .
C29 C -0.18658(15) -0.1284(3) 0.2425(2) 0.0758(11) Uani 1 d . . 1 . . .
H29 H -0.1617 -0.0763 0.2492 0.091 Uiso 1 calc . . 1 R . .
C6 C 0.1008(2) 0.4984(2) 0.1713(3) 0.0750(13) Uani 1 d . . 1 . . .
H6 H 0.1023 0.5659 0.1803 0.090 Uiso 1 calc . . 1 R . .
C26 C -0.26367(17) -0.2787(5) 0.2242(3) 0.0981(17) Uani 1 d . . 1 . . .
H26 H -0.2900 -0.3284 0.2182 0.118 Uiso 1 calc . . 1 R . .
C27 C -0.2758(2) -0.1946(6) 0.2558(3) 0.121(2) Uani 1 d . . 1 . . .
H27 H -0.3097 -0.1866 0.2730 0.145 Uiso 1 calc . . 1 R . .
C28 C -0.2374(2) -0.1184(5) 0.2630(3) 0.1104(19) Uani 1 d . . 1 . . .
H28 H -0.2470 -0.0585 0.2826 0.132 Uiso 1 calc . . 1 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 O4 2.541(2) . ?
Cd1 O4 2.541(2) 2 ?
Cd1 O2 2.275(2) . ?
Cd1 O2 2.275(2) 2 ?
Cd1 O3 2.323(2) . ?
Cd1 O3 2.323(2) 2 ?
Cd1 O1 2.615(2) . ?
Cd1 O1 2.615(2) 2 ?
O4 C16 1.233(3) . ?
O2 C1 1.283(4) . ?
O3 C16 1.272(3) 2 ?
N2 C37 1.374(4) . ?
N2 C31 1.318(4) . ?
C1 C2 1.508(4) . ?
C1 O1 1.223(4) . ?
C2 C15 1.408(4) . ?
C2 C3 1.411(4) . ?
C15 C10 1.434(4) . ?
C15 C14 1.418(4) . ?
C37 C32 1.394(4) . ?
C37 C36 1.385(4) . ?
N1 C32 1.377(4) . ?
N1 C31 1.306(5) . ?
C16 O3 1.272(3) 2 ?
C16 C17 1.507(4) . ?
C32 C33 1.384(5) . ?
C17 C18 1.405(4) . ?
C17 C30 1.397(4) . ?
C11 C10 1.419(4) . ?
C11 C12 1.345(5) . ?
C10 C9 1.388(4) . ?
C13 C14 1.351(5) . ?
C13 C12 1.426(5) . ?
C18 C23 1.438(4) . ?
C18 C19 1.414(5) . ?
C33 C34 1.369(5) . ?
C8 C3 1.430(4) . ?
C8 C9 1.381(5) . ?
C8 C7 1.444(4) . ?
C3 C4 1.421(4) . ?
C4 C5 1.357(5) . ?
C36 C35 1.371(5) . ?
C35 C34 1.383(5) . ?
C23 C24 1.388(6) . ?
C23 C22 1.412(6) . ?
C30 C25 1.433(4) . ?
C30 C29 1.417(5) . ?
C25 C24 1.368(5) . ?
C25 C26 1.448(6) . ?
C7 C6 1.329(6) . ?
C5 C6 1.409(6) . ?
C19 C20 1.358(5) . ?
C21 C22 1.334(9) . ?
C21 C20 1.407(8) . ?
C29 C28 1.351(5) . ?
C26 C27 1.327(8) . ?
C27 C28 1.393(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O4 115.93(9) 2 . ?
O4 Cd1 O1 85.34(7) 2 . ?
O4 Cd1 O1 135.46(7) 2 2 ?
O4 Cd1 O1 135.46(7) . . ?
O4 Cd1 O1 85.34(7) . 2 ?
O2 Cd1 O4 86.45(7) . . ?
O2 Cd1 O4 129.35(7) 2 . ?
O2 Cd1 O4 129.35(7) . 2 ?
O2 Cd1 O4 86.45(7) 2 2 ?
O2 Cd1 O2 114.74(12) . 2 ?
O2 Cd1 O3 91.99(8) . . ?
O2 Cd1 O3 139.57(7) 2 . ?
O2 Cd1 O3 139.57(7) . 2 ?
O2 Cd1 O3 91.99(8) 2 2 ?
O2 Cd1 O1 52.50(7) 2 2 ?
O2 Cd1 O1 88.10(8) 2 . ?
O2 Cd1 O1 88.10(8) . 2 ?
O2 Cd1 O1 52.49(7) . . ?
O3 Cd1 O4 53.32(7) 2 . ?
O3 Cd1 O4 79.30(7) . . ?
O3 Cd1 O4 79.30(7) 2 2 ?
O3 Cd1 O4 53.32(7) . 2 ?
O3 Cd1 O3 84.87(12) . 2 ?
O3 Cd1 O1 85.10(9) 2 2 ?
O3 Cd1 O1 164.60(8) . 2 ?
O3 Cd1 O1 85.10(9) . . ?
O3 Cd1 O1 164.60(8) 2 . ?
O1 Cd1 O1 106.93(13) . 2 ?
C16 O4 Cd1 87.72(16) . . ?
C1 O2 Cd1 100.34(18) . . ?
C16 O3 Cd1 96.93(17) 2 . ?
C31 N2 C37 108.3(3) . . ?
O2 C1 C2 117.0(3) . . ?
O1 C1 O2 121.3(3) . . ?
O1 C1 C2 121.7(3) . . ?
C15 C2 C1 119.3(3) . . ?
C15 C2 C3 121.6(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C15 C10 118.6(3) . . ?
C2 C15 C14 123.3(3) . . ?
C14 C15 C10 118.1(3) . . ?
N2 C37 C32 106.5(3) . . ?
N2 C37 C36 132.0(3) . . ?
C36 C37 C32 121.5(3) . . ?
C31 N1 C32 109.0(3) . . ?
O4 C16 O3 122.0(2) . 2 ?
O4 C16 C17 121.3(3) . . ?
O3 C16 C17 116.7(3) 2 . ?
N1 C32 C37 105.7(3) . . ?
N1 C32 C33 132.6(3) . . ?
C33 C32 C37 121.7(3) . . ?
C18 C17 C16 120.3(3) . . ?
C30 C17 C16 118.3(3) . . ?
C30 C17 C18 121.4(3) . . ?
C12 C11 C10 121.7(3) . . ?
C11 C10 C15 118.5(3) . . ?
C9 C10 C15 119.1(3) . . ?
C9 C10 C11 122.3(3) . . ?
C14 C13 C12 120.5(3) . . ?
C17 C18 C23 118.5(3) . . ?
C17 C18 C19 123.6(3) . . ?
C19 C18 C23 117.9(3) . . ?
C34 C33 C32 116.3(3) . . ?
C3 C8 C7 117.9(3) . . ?
C9 C8 C3 119.4(3) . . ?
C9 C8 C7 122.7(3) . . ?
C2 C3 C8 118.5(3) . . ?
C2 C3 C4 123.1(3) . . ?
C4 C3 C8 118.4(3) . . ?
C8 C9 C10 122.7(3) . . ?
C1 O1 Cd1 85.86(19) . . ?
C5 C4 C3 120.7(3) . . ?
C35 C36 C37 116.0(3) . . ?
C36 C35 C34 122.6(4) . . ?
C24 C23 C18 119.2(3) . . ?
C24 C23 C22 122.3(4) . . ?
C22 C23 C18 118.5(4) . . ?
C17 C30 C25 118.8(3) . . ?
C17 C30 C29 122.6(3) . . ?
C29 C30 C25 118.6(3) . . ?
N1 C31 N2 110.5(3) . . ?
C13 C14 C15 121.3(3) . . ?
C30 C25 C26 117.0(4) . . ?
C24 C25 C30 119.8(3) . . ?
C24 C25 C26 123.2(4) . . ?
C33 C34 C35 121.9(4) . . ?
C11 C12 C13 119.8(3) . . ?
C6 C7 C8 121.7(3) . . ?
C4 C5 C6 121.3(4) . . ?
C20 C19 C18 120.7(4) . . ?
C25 C24 C23 122.2(3) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C23 121.8(5) . . ?
C19 C20 C21 121.0(5) . . ?
C28 C29 C30 120.2(4) . . ?
C7 C6 C5 120.1(3) . . ?
C27 C26 C25 122.3(5) . . ?
C26 C27 C28 119.4(4) . . ?
C29 C28 C27 122.4(5) . . ?

_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1950177'
loop_
_audit_author_name
_audit_author_address
'Yongsheng Yang'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-03-25 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         'C30 H22 Cd O6'
_chemical_formula_sum            'C30 H22 Cd O6'
_chemical_formula_weight         590.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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 -0.8053 1.2285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P n c a'
_space_group_name_Hall           '-P 2a 2n'

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

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

_cell_length_a                   7.5033(3)
_cell_length_b                   16.7674(7)
_cell_length_c                   19.8262(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2494.35(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2394
_cell_measurement_theta_min      3.6170
_cell_measurement_theta_max      28.1080

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85897
_exptl_absorpt_correction_T_max  1.00000
_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                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5691
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_theta_min         3.147
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2552
_reflns_number_gt                2039
_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       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+37.9384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2552
_refine_ls_number_parameters     316
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.1898
_refine_ls_wR_factor_gt          0.1843
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.5000 0.48087(4) 0.0316(3) Uani 1 2 d DS TU P A .
O1 O 0.5310(8) 0.5603(4) 0.4547(3) 0.0393(14) Uani 1 1 d . U . . .
O2B O 0.786(2) 0.6212(9) 0.4358(8) 0.034(2) Uani 0.447(12) 1 d . U P A 2
O3 O 0.1397(9) 0.5896(6) 0.4025(5) 0.070(3) Uani 1 1 d G U . . .
H3A H 0.0375 0.5888 0.3840 0.106 Uiso 1 1 d DG U . A .
H3B H 0.1992 0.6228 0.3791 0.106 Uiso 1 1 d DG U . A .
C1 C 0.621(8) 0.608(4) 0.423(2) 0.033(2) Uani 0.447(12) 1 d . U P A 2
C2 C 0.527(3) 0.6723(12) 0.3819(10) 0.037(2) Uani 0.553(12) 1 d . U P A 1
C3 C 0.486(2) 0.7467(12) 0.4095(12) 0.035(3) Uani 0.553(12) 1 d . U P A 1
C4 C 0.533(3) 0.7650(11) 0.4774(11) 0.046(4) Uani 0.553(12) 1 d . U P A 1
H4 H 0.5912 0.7272 0.5037 0.055 Uiso 0.553(12) 1 calc R U P A 1
C5 C 0.492(3) 0.8389(12) 0.5044(12) 0.058(5) Uani 0.553(12) 1 d . U P A 1
H5 H 0.5211 0.8507 0.5489 0.070 Uiso 0.553(12) 1 calc R U P A 1
C6 C 0.403(3) 0.8976(13) 0.4631(10) 0.057(5) Uani 0.553(12) 1 d . U P A 1
H6 H 0.3759 0.9475 0.4808 0.068 Uiso 0.553(12) 1 calc R U P A 1
C7 C 0.357(4) 0.8794(17) 0.3965(13) 0.055(6) Uani 0.553(12) 1 d . U P A 1
H7 H 0.3005 0.9175 0.3699 0.066 Uiso 0.553(12) 1 calc R U P A 1
C8 C 0.396(2) 0.8043(11) 0.3697(10) 0.041(3) Uani 0.553(12) 1 d . U P A 1
C9 C 0.354(3) 0.7842(12) 0.3039(11) 0.041(4) Uani 0.553(12) 1 d . U P A 1
H9 H 0.2940 0.8223 0.2785 0.049 Uiso 0.553(12) 1 calc R U P A 1
C10 C 0.392(2) 0.7140(13) 0.2733(10) 0.038(3) Uani 0.553(12) 1 d . U P A 1
C11 C 0.354(3) 0.6928(12) 0.2063(10) 0.048(4) Uani 0.553(12) 1 d . U P A 1
H11 H 0.3094 0.7316 0.1774 0.058 Uiso 0.553(12) 1 calc R U P A 1
C12 C 0.380(4) 0.6184(14) 0.1819(13) 0.051(6) Uani 0.553(12) 1 d . U P A 1
H12 H 0.3382 0.6060 0.1390 0.061 Uiso 0.553(12) 1 calc R U P A 1
C13 C 0.467(3) 0.5604(12) 0.2185(10) 0.051(4) Uani 0.553(12) 1 d . U P A 1
H13 H 0.4924 0.5104 0.2006 0.061 Uiso 0.553(12) 1 calc R U P A 1
C14 C 0.514(3) 0.5822(15) 0.2859(10) 0.042(4) Uani 0.553(12) 1 d . U P A 1
H14 H 0.5735 0.5444 0.3119 0.050 Uiso 0.553(12) 1 calc R U P A 1
C15 C 0.481(2) 0.6513(12) 0.3134(10) 0.036(3) Uani 0.553(12) 1 d . U P A 1
C21 C 0.469(3) 0.5094(15) 0.2267(11) 0.045(5) Uani 0.447(12) 1 d . U P A 2
H21 H 0.4917 0.4557 0.2186 0.054 Uiso 0.447(12) 1 calc R U P A 2
C20 C 0.387(3) 0.5563(14) 0.1769(12) 0.049(5) Uani 0.447(12) 1 d . U P A 2
H20 H 0.3496 0.5319 0.1372 0.059 Uiso 0.447(12) 1 calc R U P A 2
C19 C 0.358(4) 0.6432(17) 0.1851(15) 0.048(7) Uani 0.447(12) 1 d . U P A 2
H19 H 0.3195 0.6768 0.1507 0.057 Uiso 0.447(12) 1 calc R U P A 2
C18 C 0.397(3) 0.6688(14) 0.2509(11) 0.035(4) Uani 0.447(12) 1 d . U P A 2
CXE C 0.482(3) 0.6215(17) 0.3016(12) 0.032(4) Uani 0.447(12) 1 d . U P A 2
CXF C 0.516(3) 0.5421(15) 0.2860(12) 0.036(4) Uani 0.447(12) 1 d . U P A 2
HXF H 0.5732 0.5104 0.3178 0.043 Uiso 0.447(12) 1 calc R U P A 2
C16 C 0.352(3) 0.8635(13) 0.3455(12) 0.048(5) Uani 0.447(12) 1 d . U P A 2
H16 H 0.2971 0.8964 0.3139 0.057 Uiso 0.447(12) 1 calc R U P A 2
C25 C 0.398(3) 0.7818(14) 0.3289(14) 0.037(4) Uani 0.447(12) 1 d . U P A 2
C24 C 0.483(3) 0.7329(13) 0.3794(13) 0.034(4) Uani 0.447(12) 1 d . U P A 2
C23 C 0.529(3) 0.7700(14) 0.4399(14) 0.040(4) Uani 0.447(12) 1 d . U P A 2
H23 H 0.5932 0.7419 0.4722 0.048 Uiso 0.447(12) 1 calc R U P A 2
C22 C 0.480(3) 0.8479(14) 0.4525(13) 0.049(5) Uani 0.447(12) 1 d . U P A 2
H22 H 0.5124 0.8708 0.4935 0.059 Uiso 0.447(12) 1 calc R U P A 2
C1A C 0.391(5) 0.891(2) 0.4091(16) 0.054(8) Uani 0.447(12) 1 d . U P A 2
H1A H 0.3521 0.9416 0.4216 0.064 Uiso 0.447(12) 1 calc R U P A 2
C17 C 0.357(3) 0.7526(17) 0.2665(13) 0.043(5) Uani 0.447(12) 1 d . U P A 2
H17 H 0.3041 0.7854 0.2344 0.051 Uiso 0.447(12) 1 calc R U P A 2
C1B C 0.527(3) 0.6550(14) 0.3640(12) 0.033(2) Uani 0.447(12) 1 d . U P A 2
O2A O 0.7851(16) 0.6001(7) 0.4140(6) 0.035(2) Uani 0.553(12) 1 d . U P A 1
C26 C 0.620(7) 0.605(3) 0.4150(18) 0.039(2) Uani 0.553(12) 1 d . U P A 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 2.314(6) 5_666 ?
Cd1 O1 2.314(6) 6_556 ?
Cd1 O3 2.314(7) 2_565 ?
Cd1 O3 2.314(7) . ?
Cd1 O1 2.395(6) 2_565 ?
Cd1 O1 2.395(6) . ?
O1 C1 1.23(6) . ?
O1 C26 1.28(5) . ?
O1 Cd1 2.314(6) 5_666 ?
O2B C1 1.29(6) . ?
O2B Cd1 2.634(15) 5_666 ?
O3 H3A 0.8498 . ?
O3 H3B 0.8509 . ?
C1 C1B 1.57(6) . ?
C2 C3 1.40(3) . ?
C2 C15 1.45(3) . ?
C2 C26 1.47(5) . ?
C3 C8 1.42(2) . ?
C3 C4 1.42(3) . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.44(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.40(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.40(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.38(3) . ?
C9 C10 1.35(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.40(3) . ?
C10 C15 1.48(3) . ?
C11 C12 1.35(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.38(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.43(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.31(3) . ?
C14 H14 0.9300 . ?
C21 CXF 1.34(3) . ?
C21 C20 1.41(3) . ?
C21 H21 0.9300 . ?
C20 C19 1.48(3) . ?
C20 H20 0.9300 . ?
C19 C18 1.40(4) . ?
C19 H19 0.9300 . ?
C18 CXE 1.43(3) . ?
C18 C17 1.47(3) . ?
CXE CXF 1.39(3) . ?
CXE C1B 1.40(3) . ?
CXF HXF 0.9300 . ?
C16 C1A 1.37(4) . ?
C16 C25 1.45(3) . ?
C16 H16 0.9300 . ?
C25 C17 1.37(3) . ?
C25 C24 1.44(3) . ?
C24 C1B 1.38(3) . ?
C24 C23 1.40(3) . ?
C23 C22 1.38(3) . ?
C23 H23 0.9300 . ?
C22 C1A 1.31(4) . ?
C22 H22 0.9300 . ?
C1A H1A 0.9300 . ?
C17 H17 0.9300 . ?
O2A C26 1.24(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 113.0(3) 5_666 6_556 ?
O1 Cd1 O3 80.4(3) 5_666 2_565 ?
O1 Cd1 O3 155.3(2) 6_556 2_565 ?
O1 Cd1 O3 155.3(2) 5_666 . ?
O1 Cd1 O3 80.4(3) 6_556 . ?
O3 Cd1 O3 95.7(5) 2_565 . ?
O1 Cd1 O1 124.1(3) 5_666 2_565 ?
O1 Cd1 O1 71.3(2) 6_556 2_565 ?
O3 Cd1 O1 84.0(2) 2_565 2_565 ?
O3 Cd1 O1 79.3(3) . 2_565 ?
O1 Cd1 O1 71.3(2) 5_666 . ?
O1 Cd1 O1 124.1(3) 6_556 . ?
O3 Cd1 O1 79.3(3) 2_565 . ?
O3 Cd1 O1 84.0(2) . . ?
O1 Cd1 O1 155.0(3) 2_565 . ?
C1 O1 Cd1 100(3) . 5_666 ?
C26 O1 Cd1 103(2) . 5_666 ?
C1 O1 Cd1 151(3) . . ?
C26 O1 Cd1 147(2) . . ?
Cd1 O1 Cd1 108.7(2) 5_666 . ?
C1 O2B Cd1 84(3) . 5_666 ?
Cd1 O3 H3A 126.9 . . ?
Cd1 O3 H3B 127.1 . . ?
H3A O3 H3B 104.4 . . ?
O1 C1 O2B 122(4) . . ?
O1 C1 C1B 118(4) . . ?
O2B C1 C1B 120(4) . . ?
C3 C2 C15 122.1(19) . . ?
C3 C2 C26 128(2) . . ?
C15 C2 C26 110(2) . . ?
C2 C3 C8 120(2) . . ?
C2 C3 C4 120.5(17) . . ?
C8 C3 C4 120(2) . . ?
C5 C4 C3 120.2(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 122.0(18) . . ?
C9 C8 C3 118(2) . . ?
C7 C8 C3 120(2) . . ?
C10 C9 C8 126(2) . . ?
C10 C9 H9 117.0 . . ?
C8 C9 H9 117.0 . . ?
C9 C10 C11 127(2) . . ?
C9 C10 C15 118.1(19) . . ?
C11 C10 C15 115(2) . . ?
C12 C11 C10 122.9(19) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 122(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 115(2) . . ?
C12 C13 H13 122.3 . . ?
C14 C13 H13 122.3 . . ?
C15 C14 C13 124.7(19) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C14 C15 C2 124.1(17) . . ?
C14 C15 C10 119.6(19) . . ?
C2 C15 C10 116.3(18) . . ?
CXF C21 C20 120(2) . . ?
CXF C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 C19 123(2) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C18 C19 C20 112(2) . . ?
C18 C19 H19 124.1 . . ?
C20 C19 H19 124.1 . . ?
C19 C18 CXE 125(2) . . ?
C19 C18 C17 117(2) . . ?
CXE C18 C17 118(2) . . ?
CXF CXE C1B 122(2) . . ?
CXF CXE C18 117(2) . . ?
C1B CXE C18 120(2) . . ?
C21 CXF CXE 123(2) . . ?
C21 CXF HXF 118.7 . . ?
CXE CXF HXF 118.7 . . ?
C1A C16 C25 118(2) . . ?
C1A C16 H16 120.8 . . ?
C25 C16 H16 120.8 . . ?
C17 C25 C24 122(2) . . ?
C17 C25 C16 119(2) . . ?
C24 C25 C16 119(2) . . ?
C1B C24 C23 123(2) . . ?
C1B C24 C25 119(2) . . ?
C23 C24 C25 117(2) . . ?
C22 C23 C24 121(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C1A C22 C23 123(3) . . ?
C1A C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C1A C16 122(3) . . ?
C22 C1A H1A 119.1 . . ?
C16 C1A H1A 119.1 . . ?
C25 C17 C18 119(2) . . ?
C25 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C24 C1B CXE 121(2) . . ?
C24 C1B C1 115(3) . . ?
CXE C1B C1 124(3) . . ?
O2A C26 O1 119(4) . . ?
O2A C26 C2 121(4) . . ?
O1 C26 C2 119(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2B -9(5) 5_666 . . . ?
Cd1 O1 C1 O2B 172.6(12) . . . . ?
Cd1 O1 C1 C1B 172(3) 5_666 . . . ?
Cd1 O1 C1 C1B -7(8) . . . . ?
Cd1 O2B C1 O1 8(4) 5_666 . . . ?
Cd1 O2B C1 C1B -173(4) 5_666 . . . ?
C15 C2 C3 C8 0(3) . . . . ?
C26 C2 C3 C8 -180(3) . . . . ?
C15 C2 C3 C4 179.4(18) . . . . ?
C26 C2 C3 C4 0(4) . . . . ?
C2 C3 C4 C5 180(2) . . . . ?
C8 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C7 1(4) . . . . ?
C5 C6 C7 C8 0(4) . . . . ?
C6 C7 C8 C9 -180(2) . . . . ?
C6 C7 C8 C3 -2(4) . . . . ?
C2 C3 C8 C9 -1(3) . . . . ?
C4 C3 C8 C9 179.7(17) . . . . ?
C2 C3 C8 C7 -179(2) . . . . ?
C4 C3 C8 C7 2(3) . . . . ?
C7 C8 C9 C10 178(2) . . . . ?
C3 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 -178(2) . . . . ?
C8 C9 C10 C15 2(3) . . . . ?
C9 C10 C11 C12 -173(2) . . . . ?
C15 C10 C11 C12 7(3) . . . . ?
C10 C11 C12 C13 -9(4) . . . . ?
C11 C12 C13 C14 5(4) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C2 179(2) . . . . ?
C13 C14 C15 C10 -2(3) . . . . ?
C3 C2 C15 C14 -179.0(19) . . . . ?
C26 C2 C15 C14 1(3) . . . . ?
C3 C2 C15 C10 2(3) . . . . ?
C26 C2 C15 C10 -178(2) . . . . ?
C9 C10 C15 C14 178.0(18) . . . . ?
C11 C10 C15 C14 -1(3) . . . . ?
C9 C10 C15 C2 -3(2) . . . . ?
C11 C10 C15 C2 177.7(17) . . . . ?
CXF C21 C20 C19 4(4) . . . . ?
C21 C20 C19 C18 -9(4) . . . . ?
C20 C19 C18 CXE 10(4) . . . . ?
C20 C19 C18 C17 -175(2) . . . . ?
C19 C18 CXE CXF -6(3) . . . . ?
C17 C18 CXE CXF 179(2) . . . . ?
C19 C18 CXE C1B 175(2) . . . . ?
C17 C18 CXE C1B -1(3) . . . . ?
C20 C21 CXF CXE 2(4) . . . . ?
C1B CXE CXF C21 179(2) . . . . ?
C18 CXE CXF C21 -1(3) . . . . ?
C1A C16 C25 C17 178(3) . . . . ?
C1A C16 C25 C24 0(4) . . . . ?
C17 C25 C24 C1B 2(3) . . . . ?
C16 C25 C24 C1B 180(2) . . . . ?
C17 C25 C24 C23 176(2) . . . . ?
C16 C25 C24 C23 -5(3) . . . . ?
C1B C24 C23 C22 -180(2) . . . . ?
C25 C24 C23 C22 6(3) . . . . ?
C24 C23 C22 C1A 0(5) . . . . ?
C23 C22 C1A C16 -6(6) . . . . ?
C25 C16 C1A C22 6(5) . . . . ?
C24 C25 C17 C18 1(3) . . . . ?
C16 C25 C17 C18 -177(2) . . . . ?
C19 C18 C17 C25 -177(2) . . . . ?
CXE C18 C17 C25 -2(3) . . . . ?
C23 C24 C1B CXE -178(2) . . . . ?
C25 C24 C1B CXE -4(3) . . . . ?
C23 C24 C1B C1 5(4) . . . . ?
C25 C24 C1B C1 179(3) . . . . ?
CXF CXE C1B C24 -176(2) . . . . ?
C18 CXE C1B C24 3(3) . . . . ?
CXF CXE C1B C1 0(4) . . . . ?
C18 CXE C1B C1 180(3) . . . . ?
O1 C1 C1B C24 103(4) . . . . ?
O2B C1 C1B C24 -77(5) . . . . ?
O1 C1 C1B CXE -74(5) . . . . ?
O2B C1 C1B CXE 106(4) . . . . ?
Cd1 O1 C26 O2A 8(4) 5_666 . . . ?
Cd1 O1 C26 O2A -159.3(15) . . . . ?
Cd1 O1 C26 C2 -160(3) 5_666 . . . ?
Cd1 O1 C26 C2 33(6) . . . . ?
C3 C2 C26 O2A -88(4) . . . . ?
C15 C2 C26 O2A 92(4) . . . . ?
C3 C2 C26 O1 80(4) . . . . ?
C15 C2 C26 O1 -100(3) . . . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.145

