# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_S_a
_database_code_depnum_ccdc_archive 'CCDC 2121104'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N4 O0'
_chemical_formula_weight         512.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3749(2)
_cell_length_b                   16.3863(3)
_cell_length_c                   16.0337(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.9910(10)
_cell_angle_gamma                90
_cell_volume                     2699.36(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      3.8766
_cell_measurement_theta_max      74.5714

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   0.6233
_exptl_transmission_factor_max   0.7538
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35524
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.876
_diffrn_reflns_theta_max         74.573
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5506
_reflns_number_gt                4398
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0644P)²+0.7338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5506
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
N1 N 0.13382(14) 0.42810(10) -0.00314(10) 0.0518(4) Uani 1 1 d . . . . .
N2 N 0.05327(16) 0.08070(11) 0.25568(11) 0.0610(4) Uani 1 1 d . . . . .
N3 N 0.8951(2) 0.20333(12) -0.10158(12) 0.0691(5) Uani 1 1 d . . . . .
N4 N 0.6960(3) -0.12340(11) 0.12619(15) 0.0849(7) Uani 1 1 d . . . . .
C1 C 0.10845(17) 0.43020(12) 0.07582(12) 0.0516(4) Uani 1 1 d . . . . .
H1 H 0.048748 0.468527 0.089605 0.062 Uiso 1 1 calc R U . . .
C2 C 0.16569(16) 0.37868(11) 0.13882(11) 0.0474(4) Uani 1 1 d . . . . .
H2 H 0.144707 0.382976 0.193180 0.057 Uiso 1 1 calc R U . . .
C3 C 0.25457(14) 0.32062(9) 0.12005(9) 0.0351(3) Uani 1 1 d . . . . .
C4 C 0.28065(16) 0.31761(11) 0.03776(10) 0.0419(4) Uani 1 1 d . . . . .
H4 H 0.338596 0.279281 0.021723 0.050 Uiso 1 1 calc R U . . .
C5 C 0.21927(17) 0.37242(12) -0.02031(11) 0.0485(4) Uani 1 1 d . . . . .
H5 H 0.239223 0.370102 -0.075041 0.058 Uiso 1 1 calc R U . . .
C6 C 0.31945(14) 0.26208(9) 0.18441(9) 0.0329(3) Uani 1 1 d . . . . .
C7 C 0.22927(14) 0.19942(10) 0.21282(9) 0.0363(3) Uani 1 1 d . . . . .
C8 C 0.13154(16) 0.21784(12) 0.26046(10) 0.0464(4) Uani 1 1 d . . . . .
H8 H 0.122274 0.270846 0.279492 0.056 Uiso 1 1 calc R U . . .
C9 C 0.04793(19) 0.15730(14) 0.27962(11) 0.0562(5) Uani 1 1 d . . . . .
H9 H -0.016686 0.171644 0.311689 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1471(2) 0.06310(12) 0.21067(15) 0.0642(5) Uani 1 1 d . . . . .
H10 H 0.154252 0.009299 0.193429 0.077 Uiso 1 1 calc R U . . .
C11 C 0.23590(17) 0.11938(11) 0.18724(14) 0.0538(5) Uani 1 1 d . . . . .
H11 H 0.298961 0.103199 0.154735 0.065 Uiso 1 1 calc R U . . .
C12 C 0.44903(13) 0.26014(8) 0.20754(8) 0.0298(3) Uani 1 1 d . . . . .
C13 C 0.54495(13) 0.31542(9) 0.17489(8) 0.0301(3) Uani 1 1 d . . . . .
C14 C 0.52591(15) 0.39911(9) 0.16480(10) 0.0376(3) Uani 1 1 d . . . . .
H14 H 0.447195 0.422150 0.174017 0.045 Uiso 1 1 calc R U . . .
C15 C 0.62277(17) 0.44829(10) 0.14125(11) 0.0455(4) Uani 1 1 d . . . . .
H15 H 0.608854 0.504101 0.134415 0.055 Uiso 1 1 calc R U . . .
C16 C 0.73994(17) 0.41483(10) 0.12785(11) 0.0451(4) Uani 1 1 d . . . . .
H16 H 0.805262 0.448186 0.112493 0.054 Uiso 1 1 calc R U . . .
C17 C 0.76065(15) 0.33195(10) 0.13715(10) 0.0388(3) Uani 1 1 d . . . . .
H17 H 0.840297 0.309949 0.128385 0.047 Uiso 1 1 calc R U . . .
C18 C 0.66382(14) 0.28079(9) 0.15951(8) 0.0307(3) Uani 1 1 d . . . . .
C19 C 0.67862(13) 0.19095(9) 0.17271(9) 0.0300(3) Uani 1 1 d . . . . .
C20 C 0.63010(13) 0.16531(8) 0.25184(9) 0.0296(3) Uani 1 1 d . . . . .
C21 C 0.70084(14) 0.11380(9) 0.31067(9) 0.0353(3) Uani 1 1 d . . . . .
H21 H 0.775232 0.087850 0.297663 0.042 Uiso 1 1 calc R U . . .
C22 C 0.66040(16) 0.10136(10) 0.38821(10) 0.0402(4) Uani 1 1 d . . . . .
H22 H 0.707919 0.067134 0.427325 0.048 Uiso 1 1 calc R U . . .
C23 C 0.54950(16) 0.13955(10) 0.40805(9) 0.0388(3) Uani 1 1 d . . . . .
H23 H 0.523897 0.131850 0.460826 0.047 Uiso 1 1 calc R U . . .
C24 C 0.47658(14) 0.18925(9) 0.34938(9) 0.0336(3) Uani 1 1 d . . . . .
H24 H 0.401390 0.214122 0.362547 0.040 Uiso 1 1 calc R U . . .
C25 C 0.51567(13) 0.20197(8) 0.27089(9) 0.0292(3) Uani 1 1 d . . . . .
C26 C 0.72495(13) 0.13888(9) 0.11895(9) 0.0315(3) Uani 1 1 d . . . . .
C27 C 0.78377(14) 0.16551(9) 0.04326(9) 0.0330(3) Uani 1 1 d . . . . .
C28 C 0.71277(18) 0.16257(14) -0.03569(11) 0.0554(5) Uani 1 1 d . . . . .
H28 H 0.625158 0.148365 -0.042242 0.066 Uiso 1 1 calc R U . . .
C29 C 0.91227(17) 0.18836(12) 0.04789(11) 0.0490(4) Uani 1 1 d . . . . .
H29 H 0.965047 0.190700 0.099698 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7723(2) 0.18084(16) -0.10526(13) 0.0704(6) Uani 1 1 d . . . . .
H30 H 0.722731 0.177055 -0.158088 0.084 Uiso 1 1 calc R U . . .
C31 C 0.9619(2) 0.20769(14) -0.02491(14) 0.0642(6) Uani 1 1 d . . . . .
H31 H 1.047975 0.224976 -0.020004 0.077 Uiso 1 1 calc R U . . .
C32 C 0.71493(16) 0.04836(9) 0.12463(9) 0.0377(3) Uani 1 1 d . . . . .
C33 C 0.60435(18) 0.00842(11) 0.14268(11) 0.0488(4) Uani 1 1 d . . . . .
H33 H 0.532995 0.038244 0.154830 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6005(2) -0.07600(12) 0.14257(13) 0.0617(5) Uani 1 1 d . . . . .
H34 H 0.524883 -0.100960 0.154959 0.074 Uiso 1 1 calc R U . . .
C35 C 0.8152(2) -0.00179(12) 0.10811(15) 0.0637(6) Uani 1 1 d . . . . .
H35 H 0.892277 0.020843 0.095222 0.076 Uiso 1 1 calc R U . . .
C36 C 0.8014(3) -0.08508(14) 0.1107(2) 0.0936(9) Uani 1 1 d . . . . .
H36 H 0.872064 -0.116775 0.100690 0.112 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.327(2) . ?
N1 C1 1.329(2) . ?
N2 C9 1.316(3) . ?
N2 C10 1.322(3) . ?
N3 C30 1.319(3) . ?
N3 C31 1.326(3) . ?
N4 C34 1.314(3) . ?
N4 C36 1.315(3) . ?
C1 C2 1.385(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(2) . ?
C3 C6 1.4983(19) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C12 1.344(2) . ?
C6 C7 1.502(2) . ?
C7 C11 1.379(2) . ?
C7 C8 1.385(2) . ?
C8 C9 1.380(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C25 1.4909(19) . ?
C12 C13 1.4932(19) . ?
C13 C14 1.392(2) . ?
C13 C18 1.410(2) . ?
C14 C15 1.381(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.492(2) . ?
C19 C26 1.348(2) . ?
C19 C20 1.4891(19) . ?
C20 C21 1.396(2) . ?
C20 C25 1.4016(19) . ?
C21 C22 1.381(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(2) . ?
C24 H24 0.9300 . ?
C26 C32 1.491(2) . ?
C26 C27 1.497(2) . ?
C27 C28 1.374(2) . ?
C27 C29 1.377(2) . ?
C28 C30 1.381(3) . ?
C28 H28 0.9300 . ?
C29 C31 1.376(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C35 1.380(2) . ?
C32 C33 1.386(2) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.373(3) . ?
C35 H35 0.9300 . ?
C36 H36 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
C5 N1 C1 116.22(14) . . ?
C9 N2 C10 115.56(17) . . ?
C30 N3 C31 115.66(16) . . ?
C34 N4 C36 115.22(19) . . ?
N1 C1 C2 123.86(17) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.38(16) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 117.08(14) . . ?
C4 C3 C6 120.33(14) . . ?
C2 C3 C6 122.58(14) . . ?
C5 C4 C3 119.06(16) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 124.39(16) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C12 C6 C3 122.78(13) . . ?
C12 C6 C7 122.78(13) . . ?
C3 C6 C7 114.04(12) . . ?
C11 C7 C8 116.23(15) . . ?
C11 C7 C6 120.08(15) . . ?
C8 C7 C6 123.58(15) . . ?
C9 C8 C7 119.81(18) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N2 C9 C8 124.57(19) . . ?
N2 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
N2 C10 C11 124.6(2) . . ?
N2 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C7 C11 C10 119.20(18) . . ?
C7 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C6 C12 C25 123.66(13) . . ?
C6 C12 C13 125.35(13) . . ?
C25 C12 C13 110.99(11) . . ?
C14 C13 C18 119.31(13) . . ?
C14 C13 C12 123.22(13) . . ?
C18 C13 C12 117.32(12) . . ?
C15 C14 C13 120.65(15) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.13(15) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.16(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.87(15) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.85(13) . . ?
C17 C18 C19 124.51(13) . . ?
C13 C18 C19 116.57(12) . . ?
C26 C19 C20 123.99(13) . . ?
C26 C19 C18 124.92(13) . . ?
C20 C19 C18 111.04(12) . . ?
C21 C20 C25 119.58(13) . . ?
C21 C20 C19 122.56(13) . . ?
C25 C20 C19 117.49(12) . . ?
C22 C21 C20 120.04(14) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.39(14) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.12(14) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.12(14) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.69(12) . . ?
C24 C25 C12 123.12(13) . . ?
C20 C25 C12 116.89(12) . . ?
C19 C26 C32 123.82(13) . . ?
C19 C26 C27 123.75(13) . . ?
C32 C26 C27 112.30(12) . . ?
C28 C27 C29 116.76(15) . . ?
C28 C27 C26 120.65(14) . . ?
C29 C27 C26 122.44(14) . . ?
C27 C28 C30 119.58(18) . . ?
C27 C28 H28 120.2 . . ?
C30 C28 H28 120.2 . . ?
C31 C29 C27 119.36(18) . . ?
C31 C29 H29 120.3 . . ?
C27 C29 H29 120.3 . . ?
N3 C30 C28 124.2(2) . . ?
N3 C30 H30 117.9 . . ?
C28 C30 H30 117.9 . . ?
N3 C31 C29 124.40(19) . . ?
N3 C31 H31 117.8 . . ?
C29 C31 H31 117.8 . . ?
C35 C32 C33 115.28(16) . . ?
C35 C32 C26 121.32(15) . . ?
C33 C32 C26 123.33(15) . . ?
C34 C33 C32 119.77(18) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N4 C34 C33 124.6(2) . . ?
N4 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
C36 C35 C32 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C32 C35 H35 120.0 . . ?
N4 C36 C35 125.0(2) . . ?
N4 C36 H36 117.5 . . ?
C35 C36 H36 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.2(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C6 -179.29(16) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C6 C3 C4 C5 179.99(15) . . . . ?
C1 N1 C5 C4 0.6(3) . . . . ?
C3 C4 C5 N1 -1.1(3) . . . . ?
C4 C3 C6 C12 62.8(2) . . . . ?
C2 C3 C6 C12 -118.17(18) . . . . ?
C4 C3 C6 C7 -110.15(16) . . . . ?
C2 C3 C6 C7 68.9(2) . . . . ?
C12 C6 C7 C11 -65.6(2) . . . . ?
C3 C6 C7 C11 107.40(17) . . . . ?
C12 C6 C7 C8 118.50(18) . . . . ?
C3 C6 C7 C8 -68.55(19) . . . . ?
C11 C7 C8 C9 0.0(2) . . . . ?
C6 C7 C8 C9 176.11(15) . . . . ?
C10 N2 C9 C8 0.4(3) . . . . ?
C7 C8 C9 N2 0.0(3) . . . . ?
C9 N2 C10 C11 -0.9(3) . . . . ?
C8 C7 C11 C10 -0.5(3) . . . . ?
C6 C7 C11 C10 -176.71(16) . . . . ?
N2 C10 C11 C7 1.0(3) . . . . ?
C3 C6 C12 C25 -179.48(13) . . . . ?
C7 C6 C12 C25 -7.1(2) . . . . ?
C3 C6 C12 C13 1.2(2) . . . . ?
C7 C6 C12 C13 173.58(13) . . . . ?
C6 C12 C13 C14 43.8(2) . . . . ?
C25 C12 C13 C14 -135.57(14) . . . . ?
C6 C12 C13 C18 -140.74(15) . . . . ?
C25 C12 C13 C18 39.89(17) . . . . ?
C18 C13 C14 C15 -1.0(2) . . . . ?
C12 C13 C14 C15 174.38(14) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 -1.8(2) . . . . ?
C16 C17 C18 C19 -178.64(15) . . . . ?
C14 C13 C18 C17 2.0(2) . . . . ?
C12 C13 C18 C17 -173.63(13) . . . . ?
C14 C13 C18 C19 179.13(13) . . . . ?
C12 C13 C18 C19 3.48(18) . . . . ?
C17 C18 C19 C26 -49.1(2) . . . . ?
C13 C18 C19 C26 133.92(15) . . . . ?
C17 C18 C19 C20 133.25(14) . . . . ?
C13 C18 C19 C20 -43.69(16) . . . . ?
C26 C19 C20 C21 49.7(2) . . . . ?
C18 C19 C20 C21 -132.68(14) . . . . ?
C26 C19 C20 C25 -137.32(14) . . . . ?
C18 C19 C20 C25 40.32(17) . . . . ?
C25 C20 C21 C22 -2.2(2) . . . . ?
C19 C20 C21 C22 170.70(14) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?
C22 C23 C24 C25 -1.0(2) . . . . ?
C23 C24 C25 C20 -0.9(2) . . . . ?
C23 C24 C25 C12 -174.47(14) . . . . ?
C21 C20 C25 C24 2.5(2) . . . . ?
C19 C20 C25 C24 -170.69(13) . . . . ?
C21 C20 C25 C12 176.46(13) . . . . ?
C19 C20 C25 C12 3.24(18) . . . . ?
C6 C12 C25 C24 -49.2(2) . . . . ?
C13 C12 C25 C24 130.22(14) . . . . ?
C6 C12 C25 C20 137.15(15) . . . . ?
C13 C12 C25 C20 -43.48(16) . . . . ?
C20 C19 C26 C32 9.8(2) . . . . ?
C18 C19 C26 C32 -167.53(14) . . . . ?
C20 C19 C26 C27 -174.73(13) . . . . ?
C18 C19 C26 C27 8.0(2) . . . . ?
C19 C26 C27 C28 -100.9(2) . . . . ?
C32 C26 C27 C28 75.07(19) . . . . ?
C19 C26 C27 C29 83.8(2) . . . . ?
C32 C26 C27 C29 -100.26(18) . . . . ?
C29 C27 C28 C30 1.1(3) . . . . ?
C26 C27 C28 C30 -174.54(18) . . . . ?
C28 C27 C29 C31 0.8(3) . . . . ?
C26 C27 C29 C31 176.30(17) . . . . ?
C31 N3 C30 C28 0.1(4) . . . . ?
C27 C28 C30 N3 -1.6(4) . . . . ?
C30 N3 C31 C29 1.9(3) . . . . ?
C27 C29 C31 N3 -2.4(3) . . . . ?
C19 C26 C32 C35 -141.52(18) . . . . ?
C27 C26 C32 C35 42.5(2) . . . . ?
C19 C26 C32 C33 41.5(2) . . . . ?
C27 C26 C32 C33 -134.42(16) . . . . ?
C35 C32 C33 C34 -0.4(3) . . . . ?
C26 C32 C33 C34 176.69(16) . . . . ?
C36 N4 C34 C33 1.3(4) . . . . ?
C32 C33 C34 N4 0.0(3) . . . . ?
C33 C32 C35 C36 -0.3(3) . . . . ?
C26 C32 C35 C36 -177.5(2) . . . . ?
C34 N4 C36 C35 -2.1(5) . . . . ?
C32 C35 C36 N4 1.7(5) . . . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_s_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2121105'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_s_a_sqd             
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: Satisfactory disorders of three guest H2O molecules could not be addressed. These guest H2O molecules were removed by the ?SQUEEZE? method in PLATON. Therefore, there is solvent accessible vold in this structure. 
;
_vrf_PLAT420_s_a_sqd             
;
PROBLEM: D-H Bond Without Acceptor  O8       --H3       .     Please Check
RESPONSE: Satisfactory disorders of three guest H2O molecules could not be addressed. These guest H2O molecules were removed by the ?SQUEEZE? method in PLATON.  The missing acceptor should be these  guest H2O molecules. 
;
_vrf_PLAT420_s_a_sqd_2           
;
PROBLEM: D-H Bond Without Acceptor  O10      --H7       .     Please Check
RESPONSE: Satisfactory disorders of three guest H2O molecules could not be addressed. These guest H2O molecules were removed by the ?SQUEEZE? method in PLATON.  The missing acceptor should be these  guest H2O molecules.
;
# Added during the CSD deposition process: Tuesday 09 November 2021 10:29 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H82 Cd3 N8 O22 S2'
_chemical_formula_weight         2197.09

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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6151(3)
_cell_length_b                   13.2680(5)
_cell_length_c                   21.1599(8)
_cell_angle_alpha                87.133(2)
_cell_angle_beta                 75.585(2)
_cell_angle_gamma                78.772(2)
_cell_volume                     2831.11(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      3.3961
_cell_measurement_theta_max      74.6620

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1114
_exptl_transmission_factor_min   0.6315
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.366
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34443
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         74.653
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11415
_reflns_number_gt                8977
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0770P)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         11415
_refine_ls_number_parameters     643
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.43028(2) 0.69981(2) 0.25088(2) 0.04286(10) Uani 1 1 d D . . . .
Cd2 Cd 0.500000 0.000000 0.500000 0.03687(10) Uani 1 2 d S . P . .
S1 S 0.58282(10) -0.27544(8) 0.45194(5) 0.0495(2) Uani 1 1 d . . . . .
O1 O 0.6559(4) -0.2733(4) 0.3838(2) 0.0870(13) Uani 1 1 d . . . . .
O2 O 0.6624(7) -0.3462(5) 0.4867(3) 0.125(2) Uani 1 1 d . . . . .
O3 O 0.4549(6) -0.3065(5) 0.4560(3) 0.0966(16) Uani 1 1 d . . . . .
O4 O 0.5524(4) -0.1744(3) 0.4793(2) 0.0677(9) Uani 1 1 d . . . . .
O5 O 0.4857(3) 0.7432(2) 0.13195(17) 0.0550(7) Uani 1 1 d . . . . .
O6 O 0.3287(3) 0.8395(2) 0.20443(17) 0.0553(7) Uani 1 1 d . . . . .
O7 O 0.5587(5) 0.8006(4) 0.2836(3) 0.0754(11) Uani 1 1 d . . . . .
O8 O 0.3484(5) 0.6824(5) 0.3578(2) 0.0938(16) Uani 1 1 d D . . . .
H8A H 0.384(10) 0.712(9) 0.377(3) 0.141 Uiso 1 1 calc R U . . .
H3 H 0.273(2) 0.687(4) 0.375(3) 0.051(14) Uiso 1 1 d D . . . .
O9 O 0.2516(3) 1.0858(2) -0.05214(16) 0.0559(8) Uani 1 1 d . . . . .
O10 O -0.2059(3) 1.4791(3) 0.0039(2) 0.0694(10) Uani 1 1 d D . . . .
H7 H -0.280(4) 1.513(6) 0.009(5) 0.11(3) Uiso 1 1 d D . . . .
O11 O -0.3231(4) 1.3613(4) -0.0033(3) 0.0995(18) Uani 1 1 d . . . . .
N1 N 0.3616(3) 0.0329(3) 0.42785(17) 0.0433(7) Uani 1 1 d . . . . .
N2 N -0.3074(3) 0.0274(3) 0.42375(18) 0.0469(7) Uani 1 1 d . . . . .
N3 N 0.2786(4) 0.6016(3) 0.2370(2) 0.0510(8) Uani 1 1 d . . . . .
N4 N -0.3807(3) 0.5757(3) 0.2324(2) 0.0498(8) Uani 1 1 d . . . . .
C1 C 0.3298(5) -0.0454(3) 0.4022(3) 0.0574(11) Uani 1 1 d . . . . .
H1 H 0.371923 -0.111642 0.409514 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2366(5) -0.0330(3) 0.3651(3) 0.0577(12) Uani 1 1 d . . . . .
H2 H 0.217058 -0.090011 0.348318 0.069 Uiso 1 1 calc R U . . .
C3 C 0.1737(3) 0.0644(3) 0.35333(17) 0.0351(7) Uani 1 1 d . . . . .
C4 C 0.2056(5) 0.1462(3) 0.3803(3) 0.0572(11) Uani 1 1 d . . . . .
H4 H 0.163274 0.213057 0.374641 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3016(5) 0.1271(4) 0.4158(3) 0.0606(12) Uani 1 1 d . . . . .
H5 H 0.325113 0.182875 0.431946 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0717(3) 0.0823(3) 0.31438(18) 0.0342(6) Uani 1 1 d . . . . .
C7 C -0.0598(3) 0.0601(3) 0.35110(18) 0.0376(7) Uani 1 1 d . . . . .
C8 C -0.0833(4) -0.0368(3) 0.3684(3) 0.0602(12) Uani 1 1 d . . . . .
H8 H -0.016158 -0.093717 0.355867 0.072 Uiso 1 1 calc R U . . .
C9 C -0.2062(4) -0.0494(4) 0.4042(3) 0.0616(12) Uani 1 1 d . . . . .
H9 H -0.219249 -0.115886 0.415492 0.074 Uiso 1 1 calc R U . . .
C10 C -0.1658(4) 0.1416(4) 0.3709(3) 0.0587(12) Uani 1 1 d . . . . .
H10 H -0.155274 0.208712 0.359952 0.070 Uiso 1 1 calc R U . . .
C11 C -0.2867(4) 0.1221(4) 0.4071(3) 0.0614(13) Uani 1 1 d . . . . .
H11 H -0.356096 0.177330 0.420219 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0915(3) 0.1247(2) 0.25486(17) 0.0309(6) Uani 1 1 d . . . . .
C13 C 0.2134(3) 0.1622(3) 0.21998(17) 0.0330(6) Uani 1 1 d . . . . .
C14 C 0.3428(3) 0.1093(3) 0.2173(2) 0.0422(8) Uani 1 1 d . . . . .
H14 H 0.356052 0.047126 0.239228 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4492(3) 0.1486(4) 0.1826(3) 0.0557(11) Uani 1 1 d . . . . .
H15 H 0.534310 0.114609 0.183015 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4319(4) 0.2389(4) 0.1467(3) 0.0574(11) Uani 1 1 d . . . . .
H16 H 0.505222 0.263597 0.122119 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3062(4) 0.2913(3) 0.1477(2) 0.0494(9) Uani 1 1 d . . . . .
H17 H 0.294389 0.350943 0.123117 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1963(3) 0.2551(3) 0.18568(17) 0.0346(7) Uani 1 1 d . . . . .
C19 C 0.0586(3) 0.3103(3) 0.19069(17) 0.0338(6) Uani 1 1 d . . . . .
C20 C -0.0307(3) 0.2388(3) 0.18457(17) 0.0336(6) Uani 1 1 d . . . . .
C21 C -0.1213(4) 0.2581(3) 0.1457(2) 0.0441(8) Uani 1 1 d . . . . .
H21 H -0.134956 0.321353 0.124921 0.053 Uiso 1 1 calc R U . . .
C22 C -0.1912(4) 0.1834(4) 0.1379(2) 0.0505(9) Uani 1 1 d . . . . .
H22 H -0.251174 0.196444 0.111712 0.061 Uiso 1 1 calc R U . . .
C23 C -0.1717(4) 0.0894(3) 0.1689(2) 0.0453(8) Uani 1 1 d . . . . .
H23 H -0.217640 0.038995 0.163122 0.054 Uiso 1 1 calc R U . . .
C24 C -0.0838(3) 0.0703(3) 0.2086(2) 0.0387(7) Uani 1 1 d . . . . .
H24 H -0.072556 0.007604 0.230106 0.046 Uiso 1 1 calc R U . . .
C25 C -0.0122(3) 0.1440(3) 0.21649(16) 0.0314(6) Uani 1 1 d . . . . .
C26 C 0.0185(3) 0.4113(3) 0.20375(18) 0.0363(7) Uani 1 1 d . . . . .
C27 C 0.1086(3) 0.4778(3) 0.2154(2) 0.0390(7) Uani 1 1 d . . . . .
C28 C 0.1809(4) 0.4530(3) 0.2620(2) 0.0484(9) Uani 1 1 d . . . . .
H28 H 0.173090 0.394205 0.287310 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2643(5) 0.5156(4) 0.2708(3) 0.0545(10) Uani 1 1 d . . . . .
H29 H 0.313013 0.496782 0.301833 0.065 Uiso 1 1 calc R U . . .
C30 C 0.1177(5) 0.5704(4) 0.1831(3) 0.0575(11) Uani 1 1 d . . . . .
H30 H 0.064887 0.593953 0.154353 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2049(5) 0.6271(4) 0.1939(3) 0.0634(13) Uani 1 1 d . . . . .
H31 H 0.213405 0.687014 0.169786 0.076 Uiso 1 1 calc R U . . .
C32 C -0.1231(3) 0.4647(3) 0.2128(2) 0.0392(7) Uani 1 1 d . . . . .
C33 C -0.2115(4) 0.4667(4) 0.2728(2) 0.0533(10) Uani 1 1 d . . . . .
H33 H -0.186075 0.430451 0.307784 0.064 Uiso 1 1 calc R U . . .
C34 C -0.3395(4) 0.5233(4) 0.2807(3) 0.0594(12) Uani 1 1 d . . . . .
H34 H -0.398220 0.524438 0.321545 0.071 Uiso 1 1 calc R U . . .
C35 C -0.1673(5) 0.5183(4) 0.1623(2) 0.0587(12) Uani 1 1 d . . . . .
H35 H -0.111348 0.518407 0.120771 0.070 Uiso 1 1 calc R U . . .
C36 C -0.2966(5) 0.5718(4) 0.1748(3) 0.0625(12) Uani 1 1 d . . . . .
H36 H -0.325849 0.607043 0.140422 0.075 Uiso 1 1 calc R U . . .
C37 C 0.7874(11) 0.8094(9) 0.2248(6) 0.129(4) Uani 1 1 d . . . . .
H37A H 0.833120 0.846755 0.189208 0.193 Uiso 1 1 calc R U . . .
H37B H 0.792114 0.740640 0.210953 0.193 Uiso 1 1 calc R U . . .
H37C H 0.827968 0.807236 0.260709 0.193 Uiso 1 1 calc R U . . .
C38 C 0.6431(9) 0.8626(6) 0.2460(6) 0.108(3) Uani 1 1 d . . . . .
H38A H 0.637683 0.923184 0.271056 0.129 Uiso 1 1 calc R U . . .
H38B H 0.611661 0.885356 0.207362 0.129 Uiso 1 1 calc R U . . .
C39 C 0.3923(4) 0.8205(3) 0.1468(2) 0.0452(9) Uani 1 1 d . . . . .
C40 C 0.3548(3) 0.8894(3) 0.0938(2) 0.0420(8) Uani 1 1 d . . . . .
C41 C 0.4247(4) 0.8776(3) 0.0287(2) 0.0454(9) Uani 1 1 d . . . . .
H41 H 0.497859 0.824696 0.017159 0.055 Uiso 1 1 calc R U . . .
C42 C 0.3874(4) 0.9430(3) -0.0188(2) 0.0467(9) Uani 1 1 d . . . . .
H42 H 0.434402 0.934383 -0.062222 0.056 Uiso 1 1 calc R U . . .
C43 C 0.2777(3) 1.0223(3) -0.0008(2) 0.0404(7) Uani 1 1 d . . . . .
C44 C 0.2064(4) 1.0356(3) 0.0625(2) 0.0420(8) Uani 1 1 d . . . . .
H44 H 0.133426 1.088732 0.073755 0.050 Uiso 1 1 calc R U . . .
C45 C 0.2446(4) 0.9684(3) 0.1101(2) 0.0431(8) Uani 1 1 d . . . . .
H45 H 0.196037 0.976351 0.153277 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1358(4) 1.1602(3) -0.0393(2) 0.0437(8) Uani 1 1 d . . . . .
C47 C 0.1413(4) 1.2581(3) -0.0230(2) 0.0509(9) Uani 1 1 d . . . . .
H47 H 0.220335 1.273881 -0.018683 0.061 Uiso 1 1 calc R U . . .
C48 C 0.0263(4) 1.3333(3) -0.0129(2) 0.0461(8) Uani 1 1 d . . . . .
H48 H 0.028181 1.399670 -0.001602 0.055 Uiso 1 1 calc R U . . .
C49 C -0.0902(4) 1.3091(3) -0.0199(2) 0.0413(8) Uani 1 1 d . . . . .
C50 C -0.0933(4) 1.2097(3) -0.0362(2) 0.0507(9) Uani 1 1 d . . . . .
H50 H -0.172135 1.193357 -0.040357 0.061 Uiso 1 1 calc R U . . .
C51 C 0.0206(4) 1.1349(3) -0.0464(2) 0.0515(9) Uani 1 1 d . . . . .
H51 H 0.019012 1.068476 -0.057773 0.062 Uiso 1 1 calc R U . . .
C52 C -0.2175(4) 1.3852(3) -0.0064(2) 0.0509(9) Uani 1 1 d . . . . .
H6 H 0.602(12) 0.766(12) 0.291(8) 0.22(8) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.230(5) . ?
Cd1 O6 2.266(3) . ?
Cd1 N4 2.298(3) 1_655 ?
Cd1 O7 2.323(4) . ?
Cd1 N3 2.338(3) . ?
Cd1 O5 2.502(4) . ?
Cd1 C39 2.724(4) . ?
Cd2 O4 2.309(4) . ?
Cd2 O4 2.309(4) 2_656 ?
Cd2 N1 2.341(3) . ?
Cd2 N1 2.341(3) 2_656 ?
Cd2 N2 2.346(3) 2_556 ?
Cd2 N2 2.346(3) 1_655 ?
S1 O4 1.434(4) . ?
S1 O2 1.438(5) . ?
S1 O1 1.458(5) . ?
S1 O3 1.475(5) . ?
O5 C39 1.271(5) . ?
O6 C39 1.250(6) . ?
O7 C38 1.407(10) . ?
O7 H6 0.62(15) . ?
O8 H8A 0.78(12) . ?
O8 H3 0.79(2) . ?
O9 C43 1.390(5) . ?
O9 C46 1.395(4) . ?
O10 C52 1.311(6) . ?
O10 H7 0.81(2) . ?
O11 C52 1.208(6) . ?
N1 C5 1.331(6) . ?
N1 C1 1.332(6) . ?
N2 C9 1.326(6) . ?
N2 C11 1.333(6) . ?
N3 C29 1.329(6) . ?
N3 C31 1.334(6) . ?
N4 C36 1.316(7) . ?
N4 C34 1.324(6) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(6) . ?
C3 C6 1.494(4) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C12 1.338(5) . ?
C6 C7 1.496(5) . ?
C7 C8 1.371(6) . ?
C7 C10 1.395(5) . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.485(5) . ?
C12 C25 1.500(4) . ?
C13 C18 1.403(5) . ?
C13 C14 1.404(4) . ?
C14 C15 1.365(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.483(4) . ?
C19 C26 1.344(5) . ?
C19 C20 1.496(5) . ?
C20 C21 1.394(5) . ?
C20 C25 1.401(5) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9300 . ?
C26 C27 1.490(5) . ?
C26 C32 1.502(4) . ?
C27 C28 1.384(5) . ?
C27 C30 1.384(6) . ?
C28 C29 1.374(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.367(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.377(6) . ?
C32 C35 1.383(6) . ?
C33 C34 1.392(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.384(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.521(15) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.493(6) . ?
C40 C41 1.392(6) . ?
C40 C45 1.393(5) . ?
C41 C42 1.379(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(6) . ?
C44 C45 1.396(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.373(6) . ?
C46 C47 1.376(6) . ?
C47 C48 1.396(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.379(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(6) . ?
C49 C52 1.494(5) . ?
C50 C51 1.384(6) . ?
C50 H50 0.9300 . ?
C51 H51 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
O8 Cd1 O6 115.2(2) . . ?
O8 Cd1 N4 101.5(2) . 1_655 ?
O6 Cd1 N4 142.05(14) . 1_655 ?
O8 Cd1 O7 83.95(18) . . ?
O6 Cd1 O7 89.80(15) . . ?
N4 Cd1 O7 84.87(16) 1_655 . ?
O8 Cd1 N3 86.23(16) . . ?
O6 Cd1 N3 92.06(12) . . ?
N4 Cd1 N3 99.66(13) 1_655 . ?
O7 Cd1 N3 169.85(17) . . ?
O8 Cd1 O5 169.78(17) . . ?
O6 Cd1 O5 54.80(11) . . ?
N4 Cd1 O5 88.66(12) 1_655 . ?
O7 Cd1 O5 97.56(15) . . ?
N3 Cd1 O5 91.66(13) . . ?
O8 Cd1 C39 142.22(19) . . ?
O6 Cd1 C39 27.08(12) . . ?
N4 Cd1 C39 115.98(14) 1_655 . ?
O7 Cd1 C39 94.72(15) . . ?
N3 Cd1 C39 91.45(12) . . ?
O5 Cd1 C39 27.73(11) . . ?
O4 Cd2 O4 180.0 . 2_656 ?
O4 Cd2 N1 93.57(13) . . ?
O4 Cd2 N1 86.44(13) 2_656 . ?
O4 Cd2 N1 86.43(13) . 2_656 ?
O4 Cd2 N1 93.57(13) 2_656 2_656 ?
N1 Cd2 N1 180.00(17) . 2_656 ?
O4 Cd2 N2 88.43(14) . 2_556 ?
O4 Cd2 N2 91.57(14) 2_656 2_556 ?
N1 Cd2 N2 84.14(12) . 2_556 ?
N1 Cd2 N2 95.86(12) 2_656 2_556 ?
O4 Cd2 N2 91.57(14) . 1_655 ?
O4 Cd2 N2 88.43(14) 2_656 1_655 ?
N1 Cd2 N2 95.86(12) . 1_655 ?
N1 Cd2 N2 84.14(12) 2_656 1_655 ?
N2 Cd2 N2 180.0 2_556 1_655 ?
O4 S1 O2 111.1(3) . . ?
O4 S1 O1 110.0(3) . . ?
O2 S1 O1 108.4(4) . . ?
O4 S1 O3 106.5(3) . . ?
O2 S1 O3 111.2(4) . . ?
O1 S1 O3 109.7(3) . . ?
S1 O4 Cd2 167.1(3) . . ?
C39 O5 Cd1 85.9(3) . . ?
C39 O6 Cd1 97.3(2) . . ?
C38 O7 Cd1 129.5(5) . . ?
C38 O7 H6 99(10) . . ?
Cd1 O7 H6 99(6) . . ?
Cd1 O8 H8A 109.5 . . ?
Cd1 O8 H3 125(4) . . ?
H8A O8 H3 111.3 . . ?
C43 O9 C46 117.5(3) . . ?
C52 O10 H7 105(7) . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Cd2 122.9(3) . . ?
C1 N1 Cd2 119.5(3) . . ?
C9 N2 C11 117.1(3) . . ?
C9 N2 Cd2 120.9(3) . 1_455 ?
C11 N2 Cd2 121.1(3) . 1_455 ?
C29 N3 C31 116.6(4) . . ?
C29 N3 Cd1 121.3(3) . . ?
C31 N3 Cd1 122.0(3) . . ?
C36 N4 C34 117.8(3) . . ?
C36 N4 Cd1 118.7(3) . 1_455 ?
C34 N4 Cd1 121.9(3) . 1_455 ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C6 121.6(3) . . ?
C4 C3 C6 120.6(3) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C12 C6 C3 123.2(3) . . ?
C12 C6 C7 122.8(3) . . ?
C3 C6 C7 113.7(3) . . ?
C8 C7 C10 116.8(4) . . ?
C8 C7 C6 123.9(3) . . ?
C10 C7 C6 119.3(3) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N2 C9 C8 124.0(4) . . ?
N2 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
C11 C10 C7 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C7 C10 H10 120.1 . . ?
N2 C11 C10 122.6(4) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C6 C12 C13 125.3(3) . . ?
C6 C12 C25 122.9(3) . . ?
C13 C12 C25 111.8(3) . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 C12 117.0(3) . . ?
C14 C13 C12 124.4(3) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 C19 122.5(3) . . ?
C13 C18 C19 117.3(3) . . ?
C26 C19 C18 123.3(3) . . ?
C26 C19 C20 124.7(3) . . ?
C18 C19 C20 111.8(3) . . ?
C21 C20 C25 119.5(3) . . ?
C21 C20 C19 124.1(3) . . ?
C25 C20 C19 116.2(3) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 C12 122.8(3) . . ?
C20 C25 C12 117.6(3) . . ?
C19 C26 C27 122.9(3) . . ?
C19 C26 C32 122.7(3) . . ?
C27 C26 C32 114.3(3) . . ?
C28 C27 C30 116.6(4) . . ?
C28 C27 C26 121.5(3) . . ?
C30 C27 C26 121.7(3) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N3 C29 C28 123.2(4) . . ?
N3 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C31 C30 C27 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C27 C30 H30 120.3 . . ?
N3 C31 C30 123.9(4) . . ?
N3 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
C33 C32 C35 117.7(3) . . ?
C33 C32 C26 120.9(3) . . ?
C35 C32 C26 121.3(4) . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N4 C34 C33 122.6(5) . . ?
N4 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C32 C35 C36 118.6(4) . . ?
C32 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N4 C36 C35 123.8(4) . . ?
N4 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 C37 114.2(7) . . ?
O7 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
O7 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O6 C39 O5 121.9(4) . . ?
O6 C39 C40 118.8(3) . . ?
O5 C39 C40 119.3(4) . . ?
O6 C39 Cd1 55.6(2) . . ?
O5 C39 Cd1 66.4(2) . . ?
C40 C39 Cd1 173.3(3) . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 C39 122.7(3) . . ?
C45 C40 C39 118.6(4) . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 118.9(4) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 O9 124.3(3) . . ?
C44 C43 C42 121.5(3) . . ?
O9 C43 C42 114.2(4) . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C40 C45 C44 120.8(4) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C51 C46 C47 121.7(3) . . ?
C51 C46 O9 119.0(4) . . ?
C47 C46 O9 119.2(4) . . ?
C46 C47 C48 118.9(4) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 C52 122.2(4) . . ?
C50 C49 C52 117.8(4) . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C46 C51 C50 119.1(4) . . ?
C46 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
O11 C52 O10 122.8(4) . . ?
O11 C52 C49 122.7(4) . . ?
O10 C52 C49 114.5(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
O2 S1 O4 Cd2 153.4(11) . . . . ?
O1 S1 O4 Cd2 33.4(12) . . . . ?
O3 S1 O4 Cd2 -85.4(11) . . . . ?
C5 N1 C1 C2 -1.1(8) . . . . ?
Cd2 N1 C1 C2 172.4(5) . . . . ?
N1 C1 C2 C3 0.4(9) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C1 C2 C3 C6 -179.3(5) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
C6 C3 C4 C5 -179.5(5) . . . . ?
C1 N1 C5 C4 2.4(8) . . . . ?
Cd2 N1 C5 C4 -170.9(5) . . . . ?
C3 C4 C5 N1 -2.9(9) . . . . ?
C2 C3 C6 C12 -110.5(5) . . . . ?
C4 C3 C6 C12 71.1(5) . . . . ?
C2 C3 C6 C7 76.4(5) . . . . ?
C4 C3 C6 C7 -102.0(5) . . . . ?
C12 C6 C7 C8 116.6(5) . . . . ?
C3 C6 C7 C8 -70.3(5) . . . . ?
C12 C6 C7 C10 -65.1(5) . . . . ?
C3 C6 C7 C10 108.1(4) . . . . ?
C10 C7 C8 C9 -0.8(8) . . . . ?
C6 C7 C8 C9 177.6(5) . . . . ?
C11 N2 C9 C8 0.0(9) . . . . ?
Cd2 N2 C9 C8 -168.9(5) 1_455 . . . ?
C7 C8 C9 N2 0.4(9) . . . . ?
C8 C7 C10 C11 0.8(8) . . . . ?
C6 C7 C10 C11 -177.6(5) . . . . ?
C9 N2 C11 C10 0.0(8) . . . . ?
Cd2 N2 C11 C10 169.0(5) 1_455 . . . ?
C7 C10 C11 N2 -0.5(9) . . . . ?
C3 C6 C12 C13 -1.8(5) . . . . ?
C7 C6 C12 C13 170.7(3) . . . . ?
C3 C6 C12 C25 -178.9(3) . . . . ?
C7 C6 C12 C25 -6.4(5) . . . . ?
C6 C12 C13 C18 -138.9(4) . . . . ?
C25 C12 C13 C18 38.5(4) . . . . ?
C6 C12 C13 C14 43.6(5) . . . . ?
C25 C12 C13 C14 -139.0(4) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C12 C13 C14 C15 178.4(4) . . . . ?
C13 C14 C15 C16 -3.2(7) . . . . ?
C14 C15 C16 C17 2.2(8) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C13 -3.6(7) . . . . ?
C16 C17 C18 C19 177.7(4) . . . . ?
C14 C13 C18 C17 2.5(6) . . . . ?
C12 C13 C18 C17 -175.2(4) . . . . ?
C14 C13 C18 C19 -178.7(3) . . . . ?
C12 C13 C18 C19 3.6(5) . . . . ?
C17 C18 C19 C26 -49.3(6) . . . . ?
C13 C18 C19 C26 131.9(4) . . . . ?
C17 C18 C19 C20 135.0(4) . . . . ?
C13 C18 C19 C20 -43.7(4) . . . . ?
C26 C19 C20 C21 50.1(6) . . . . ?
C18 C19 C20 C21 -134.3(4) . . . . ?
C26 C19 C20 C25 -135.0(4) . . . . ?
C18 C19 C20 C25 40.5(4) . . . . ?
C25 C20 C21 C22 -1.0(6) . . . . ?
C19 C20 C21 C22 173.7(4) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C25 -1.5(6) . . . . ?
C23 C24 C25 C20 0.8(5) . . . . ?
C23 C24 C25 C12 -175.4(3) . . . . ?
C21 C20 C25 C24 0.4(5) . . . . ?
C19 C20 C25 C24 -174.7(3) . . . . ?
C21 C20 C25 C12 176.8(3) . . . . ?
C19 C20 C25 C12 1.7(4) . . . . ?
C6 C12 C25 C24 -47.8(5) . . . . ?
C13 C12 C25 C24 134.7(3) . . . . ?
C6 C12 C25 C20 136.0(3) . . . . ?
C13 C12 C25 C20 -41.5(4) . . . . ?
C18 C19 C26 C27 -0.8(6) . . . . ?
C20 C19 C26 C27 174.3(3) . . . . ?
C18 C19 C26 C32 -176.1(3) . . . . ?
C20 C19 C26 C32 -1.0(6) . . . . ?
C19 C26 C27 C28 -53.9(6) . . . . ?
C32 C26 C27 C28 121.8(4) . . . . ?
C19 C26 C27 C30 130.3(5) . . . . ?
C32 C26 C27 C30 -54.1(5) . . . . ?
C30 C27 C28 C29 -4.8(7) . . . . ?
C26 C27 C28 C29 179.2(4) . . . . ?
C31 N3 C29 C28 1.4(8) . . . . ?
Cd1 N3 C29 C28 -176.9(4) . . . . ?
C27 C28 C29 N3 1.1(8) . . . . ?
C28 C27 C30 C31 6.1(8) . . . . ?
C26 C27 C30 C31 -177.9(5) . . . . ?
C29 N3 C31 C30 0.0(9) . . . . ?
Cd1 N3 C31 C30 178.3(5) . . . . ?
C27 C30 C31 N3 -3.9(10) . . . . ?
C19 C26 C32 C33 86.2(5) . . . . ?
C27 C26 C32 C33 -89.5(5) . . . . ?
C19 C26 C32 C35 -97.4(5) . . . . ?
C27 C26 C32 C35 86.9(5) . . . . ?
C35 C32 C33 C34 -1.3(7) . . . . ?
C26 C32 C33 C34 175.2(4) . . . . ?
C36 N4 C34 C33 1.0(8) . . . . ?
Cd1 N4 C34 C33 -164.1(4) 1_455 . . . ?
C32 C33 C34 N4 0.4(8) . . . . ?
C33 C32 C35 C36 0.8(8) . . . . ?
C26 C32 C35 C36 -175.7(5) . . . . ?
C34 N4 C36 C35 -1.6(9) . . . . ?
Cd1 N4 C36 C35 164.1(5) 1_455 . . . ?
C32 C35 C36 N4 0.6(9) . . . . ?
Cd1 O7 C38 C37 -94.2(9) . . . . ?
Cd1 O6 C39 O5 -2.7(4) . . . . ?
Cd1 O6 C39 C40 175.7(3) . . . . ?
Cd1 O5 C39 O6 2.4(4) . . . . ?
Cd1 O5 C39 C40 -176.0(3) . . . . ?
O6 C39 C40 C41 176.3(4) . . . . ?
O5 C39 C40 C41 -5.3(6) . . . . ?
O6 C39 C40 C45 -4.2(6) . . . . ?
O5 C39 C40 C45 174.3(4) . . . . ?
C45 C40 C41 C42 0.7(6) . . . . ?
C39 C40 C41 C42 -179.8(4) . . . . ?
C40 C41 C42 C43 0.2(6) . . . . ?
C46 O9 C43 C44 -8.1(6) . . . . ?
C46 O9 C43 C42 173.5(4) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C41 C42 C43 O9 177.8(4) . . . . ?
O9 C43 C44 C45 -178.1(4) . . . . ?
C42 C43 C44 C45 0.2(6) . . . . ?
C41 C40 C45 C44 -1.2(6) . . . . ?
C39 C40 C45 C44 179.2(4) . . . . ?
C43 C44 C45 C40 0.8(6) . . . . ?
C43 O9 C46 C51 -88.5(5) . . . . ?
C43 O9 C46 C47 94.5(5) . . . . ?
C51 C46 C47 C48 0.4(7) . . . . ?
O9 C46 C47 C48 177.3(4) . . . . ?
C46 C47 C48 C49 -0.4(7) . . . . ?
C47 C48 C49 C50 0.6(7) . . . . ?
C47 C48 C49 C52 176.8(4) . . . . ?
C48 C49 C50 C51 -0.7(7) . . . . ?
C52 C49 C50 C51 -177.1(5) . . . . ?
C47 C46 C51 C50 -0.5(7) . . . . ?
O9 C46 C51 C50 -177.4(4) . . . . ?
C49 C50 C51 C46 0.7(8) . . . . ?
C48 C49 C52 O11 -169.3(6) . . . . ?
C50 C49 C52 O11 7.0(8) . . . . ?
C48 C49 C52 O10 8.6(7) . . . . ?
C50 C49 C52 O10 -175.1(4) . . . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.129

