# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2045504'
loop_
_audit_author_name
_audit_author_address
'Yajuan Mu'
;Hebei University
China
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-02-23 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         'C54 H32 Cd2 N6 O9 S2'
_chemical_formula_sum            'C54 H32 Cd2 N6 O9 S2'
_chemical_formula_weight         1197.77

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'
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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   10.1136(10)
_cell_length_b                   9.7173(10)
_cell_length_c                   24.005(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.928(4)
_cell_angle_gamma                90
_cell_volume                     2356.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5434
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   SADABS
_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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48969
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5434
_reflns_number_gt                3973
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0358P)²+2.3551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   calc
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5434
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 0.36197(2) 1.08964(2) 0.69169(2) 0.02849(2) Uani 1 1 d . . . . .
N1 N 0.36331(11) 1.20011(11) 0.60366(5) 0.0355(3) Uani 1 1 d . . . . .
N2 N 0.34871(10) 1.32505(11) 0.70471(4) 0.0303(3) Uani 1 1 d . . . . .
N3 N 0.76512(11) 0.48995(12) 0.61087(5) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.60915(9) 1.07426(9) 0.71062(4) 0.0381(3) Uani 1 1 d . . . . .
O2 O 0.51268(9) 0.93052(10) 0.65199(6) 0.0587(4) Uani 1 1 d . . . . .
O3 O 1.21563(9) 0.92098(10) 0.67350(5) 0.0533(3) Uani 1 1 d . . . . .
O4 O 1.11279(10) 1.11245(10) 0.69015(5) 0.0523(3) Uani 1 1 d . . . . .
O5 O 1.0000 0.3358(3) 0.7500 0.2482(18) Uani 1 2 d GS T P . .
H5A H 0.9759 0.3316 0.7834 0.372 Uiso 0.5 1 d G U P . .
H5B H 1.0058 0.4196 0.7402 0.372 Uiso 0.5 1 d G U P . .
S1 S 1.00384(5) 0.50478(5) 0.58147(3) 0.1181(2) Uani 1 1 d . . . . .
C1 C 0.61303(12) 0.97434(13) 0.67711(6) 0.0317(4) Uani 1 1 d . . . . .
C2 C 0.74386(12) 0.90798(13) 0.66656(5) 0.0270(3) Uani 1 1 d . . . . .
C3 C 0.74532(12) 0.77799(13) 0.64323(5) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.6658 0.7332 0.6342 0.033 Uiso 1 1 calc R U . . .
C4 C 0.86481(12) 0.71312(13) 0.63302(6) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.98249(13) 0.78383(14) 0.64484(6) 0.0354(4) Uani 1 1 d . . . . .
H5 H 1.0627 0.7420 0.6379 0.042 Uiso 1 1 calc R U . . .
C6 C 0.98192(12) 0.91552(14) 0.66683(6) 0.0314(4) Uani 1 1 d . . . . .
C7 C 0.86295(12) 0.97677(14) 0.67828(5) 0.0300(4) Uani 1 1 d . . . . .
H7 H 0.8624 1.0644 0.6939 0.036 Uiso 1 1 calc R U . . .
C8 C 1.11153(12) 0.98879(14) 0.67775(6) 0.0341(4) Uani 1 1 d . . . . .
C9 C 0.86507(13) 0.57191(14) 0.61096(6) 0.0372(4) Uani 1 1 d . . . . .
C10 C 0.79377(14) 0.36443(15) 0.58686(6) 0.0384(4) Uani 1 1 d . . . . .
C11 C 0.91866(17) 0.35352(18) 0.56814(9) 0.0746(6) Uani 1 1 d . . . . .
C12 C 0.70721(16) 0.25486(15) 0.58024(7) 0.0491(5) Uani 1 1 d . . . . .
H12 H 0.6227 0.2603 0.5937 0.059 Uiso 1 1 calc R U . . .
C13 C 0.74661(19) 0.13884(17) 0.55386(8) 0.0615(6) Uani 1 1 d . . . . .
H13 H 0.6883 0.0654 0.5489 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8716(2) 0.12964(19) 0.53457(11) 0.1018(8) Uani 1 1 d . . . . .
H14 H 0.8967 0.0501 0.5163 0.122 Uiso 1 1 calc R U . . .
C15 C 0.9588(2) 0.2341(2) 0.54159(12) 0.1334(9) Uani 1 1 d . . . . .
H15 H 1.0440 0.2265 0.5290 0.160 Uiso 1 1 calc R U . . .
C16 C 0.33624(15) 1.38646(15) 0.75313(6) 0.0420(4) Uani 1 1 d . . . . .
H16 H 0.3344 1.3320 0.7849 0.050 Uiso 1 1 calc R U . . .
C17 C 0.32563(17) 1.52816(16) 0.75920(7) 0.0528(5) Uani 1 1 d . . . . .
H17 H 0.3168 1.5665 0.7943 0.063 Uiso 1 1 calc R U . . .
C18 C 0.32823(17) 1.61006(15) 0.71353(7) 0.0519(5) Uani 1 1 d . . . . .
H18 H 0.3219 1.7051 0.7171 0.062 Uiso 1 1 calc R U . . .
C19 C 0.34053(14) 1.54991(14) 0.66081(6) 0.0379(4) Uani 1 1 d . . . . .
C20 C 0.34889(12) 1.40533(13) 0.65831(6) 0.0316(4) Uani 1 1 d . . . . .
C21 C 0.35638(12) 1.33987(14) 0.60493(6) 0.0314(4) Uani 1 1 d . . . . .
C22 C 0.35540(14) 1.42047(15) 0.55653(6) 0.0417(4) Uani 1 1 d . . . . .
C23 C 0.36358(17) 1.35116(18) 0.50556(7) 0.0523(5) Uani 1 1 d . . . . .
H23 H 0.3633 1.4008 0.4724 0.063 Uiso 1 1 calc R U . . .
C24 C 0.37193(18) 1.21131(18) 0.50453(7) 0.0576(6) Uani 1 1 d . . . . .
H24 H 0.3785 1.1648 0.4709 0.069 Uiso 1 1 calc R U . . .
C25 C 0.37040(16) 1.13930(17) 0.55456(7) 0.0486(5) Uani 1 1 d . . . . .
H25 H 0.3746 1.0437 0.5535 0.058 Uiso 1 1 calc R U . . .
C26 C 0.34984(16) 1.56648(15) 0.56092(7) 0.0467(5) Uani 1 1 d . . . . .
H26 H 0.3513 1.6198 0.5288 0.056 Uiso 1 1 calc R U . . .
C27 C 0.34256(15) 1.62840(15) 0.61063(7) 0.0467(5) Uani 1 1 d . . . . .
H27 H 0.3388 1.7239 0.6124 0.056 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
Cd1 O3 2.2363(10) 1_455 ?
Cd1 N2 2.3136(11) . ?
Cd1 O1 2.3530(10) 2_656 ?
Cd1 N1 2.3709(12) . ?
Cd1 O2 2.4023(11) . ?
Cd1 O1 2.5223(10) . ?
Cd1 O4 2.5282(10) 1_455 ?
Cd1 C8 2.7204(13) 1_455 ?
N1 C25 1.3237(19) . ?
N1 C21 1.3603(17) . ?
N2 C16 1.3182(18) . ?
N2 C20 1.3600(17) . ?
N3 C9 1.2868(17) . ?
N3 C10 1.3859(18) . ?
O1 C1 1.2629(16) . ?
O1 Cd1 2.3531(10) 2_656 ?
O2 C1 1.2298(16) . ?
O3 C8 1.2506(16) . ?
O3 Cd1 2.2363(10) 1_655 ?
O4 C8 1.2378(17) . ?
O4 Cd1 2.5281(10) 1_655 ?
O5 H5A 0.8500 . ?
O5 H5B 0.8499 . ?
S1 C11 1.7254(19) . ?
S1 C9 1.7315(15) . ?
C1 C2 1.5049(18) . ?
C2 C3 1.3822(18) . ?
C2 C7 1.3935(17) . ?
C3 C4 1.3957(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.3908(18) . ?
C4 C9 1.4708(19) . ?
C5 C6 1.3845(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.3825(18) . ?
C6 C8 1.5029(18) . ?
C7 H7 0.9300 . ?
C8 Cd1 2.7204(13) 1_655 ?
C10 C11 1.366(2) . ?
C10 C12 1.382(2) . ?
C11 C15 1.395(3) . ?
C12 C13 1.362(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.349(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.389(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.405(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.4089(19) . ?
C19 C27 1.427(2) . ?
C20 C21 1.4361(19) . ?
C21 C22 1.401(2) . ?
C22 C23 1.403(2) . ?
C22 C26 1.424(2) . ?
C23 C24 1.362(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.342(2) . ?
C26 H26 0.9300 . ?
C27 H27 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
O3 Cd1 N2 135.13(4) 1_455 . ?
O3 Cd1 O1 101.26(4) 1_455 2_656 ?
N2 Cd1 O1 86.17(3) . 2_656 ?
O3 Cd1 N1 101.05(4) 1_455 . ?
N2 Cd1 N1 71.08(4) . . ?
O1 Cd1 N1 155.64(4) 2_656 . ?
O3 Cd1 O2 82.98(4) 1_455 . ?
N2 Cd1 O2 137.08(4) . . ?
O1 Cd1 O2 107.79(4) 2_656 . ?
N1 Cd1 O2 84.56(4) . . ?
O3 Cd1 O1 129.17(3) 1_455 . ?
N2 Cd1 O1 95.62(3) . . ?
O1 Cd1 O1 75.24(4) 2_656 . ?
N1 Cd1 O1 97.86(4) . . ?
O2 Cd1 O1 52.43(3) . . ?
O3 Cd1 O4 54.00(3) 1_455 1_455 ?
N2 Cd1 O4 81.41(3) . 1_455 ?
O1 Cd1 O4 95.34(4) 2_656 1_455 ?
N1 Cd1 O4 89.91(4) . 1_455 ?
O2 Cd1 O4 134.65(3) . 1_455 ?
O1 Cd1 O4 170.34(4) . 1_455 ?
O3 Cd1 C8 27.04(4) 1_455 1_455 ?
N2 Cd1 C8 108.23(4) . 1_455 ?
O1 Cd1 C8 99.62(4) 2_656 1_455 ?
N1 Cd1 C8 95.81(4) . 1_455 ?
O2 Cd1 C8 108.96(4) . 1_455 ?
O1 Cd1 C8 155.33(4) . 1_455 ?
O4 Cd1 C8 26.96(4) 1_455 1_455 ?
C25 N1 C21 118.08(12) . . ?
C25 N1 Cd1 126.48(10) . . ?
C21 N1 Cd1 115.43(9) . . ?
C16 N2 C20 117.82(12) . . ?
C16 N2 Cd1 125.13(9) . . ?
C20 N2 Cd1 117.00(8) . . ?
C9 N3 C10 111.38(12) . . ?
C1 O1 Cd1 132.64(9) . 2_656 ?
C1 O1 Cd1 89.63(7) . . ?
Cd1 O1 Cd1 104.32(4) 2_656 . ?
C1 O2 Cd1 96.15(9) . . ?
C8 O3 Cd1 98.59(8) . 1_655 ?
C8 O4 Cd1 85.21(8) . 1_655 ?
H5A O5 H5B 109.5 . . ?
C11 S1 C9 89.39(8) . . ?
O2 C1 O1 121.79(12) . . ?
O2 C1 C2 118.68(12) . . ?
O1 C1 C2 119.52(11) . . ?
C3 C2 C7 119.54(12) . . ?
C3 C2 C1 119.17(11) . . ?
C7 C2 C1 121.25(11) . . ?
C2 C3 C4 120.74(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.73(12) . . ?
C5 C4 C9 121.14(12) . . ?
C3 C4 C9 120.13(11) . . ?
C6 C5 C4 120.95(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 119.62(12) . . ?
C7 C6 C8 121.44(12) . . ?
C5 C6 C8 118.94(12) . . ?
C6 C7 C2 120.36(12) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O4 C8 O3 122.19(12) . . ?
O4 C8 C6 120.00(12) . . ?
O3 C8 C6 117.81(12) . . ?
O4 C8 Cd1 67.83(7) . 1_655 ?
O3 C8 Cd1 54.37(7) . 1_655 ?
C6 C8 Cd1 172.03(10) . 1_655 ?
N3 C9 C4 124.21(12) . . ?
N3 C9 S1 114.78(11) . . ?
C4 C9 S1 121.00(10) . . ?
C11 C10 C12 119.54(15) . . ?
C11 C10 N3 114.93(13) . . ?
C12 C10 N3 125.52(14) . . ?
C10 C11 C15 120.71(17) . . ?
C10 C11 S1 109.51(13) . . ?
C15 C11 S1 129.76(15) . . ?
C13 C12 C10 119.49(16) . . ?
C13 C12 H12 120.3 . . ?
C10 C12 H12 120.3 . . ?
C12 C13 C14 120.49(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 121.11(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C11 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C11 C15 H15 120.7 . . ?
N2 C16 C17 123.54(14) . . ?
N2 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 119.47(15) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.36(14) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 117.47(14) . . ?
C18 C19 C27 122.93(13) . . ?
C20 C19 C27 119.58(14) . . ?
N2 C20 C19 122.31(13) . . ?
N2 C20 C21 118.63(12) . . ?
C19 C20 C21 119.06(13) . . ?
N1 C21 C22 122.54(13) . . ?
N1 C21 C20 117.86(12) . . ?
C22 C21 C20 119.60(12) . . ?
C21 C22 C23 117.18(14) . . ?
C21 C22 C26 119.63(14) . . ?
C23 C22 C26 123.17(14) . . ?
C24 C23 C22 120.10(15) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.88(15) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N1 C25 C24 123.22(15) . . ?
N1 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C26 C22 121.11(14) . . ?
C27 C26 H26 119.4 . . ?
C22 C26 H26 119.4 . . ?
C26 C27 C19 120.99(14) . . ?
C26 C27 H27 119.5 . . ?
C19 C27 H27 119.5 . . ?

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
Cd1 O2 C1 O1 -0.48(15) . . . . ?
Cd1 O2 C1 C2 -179.38(10) . . . . ?
Cd1 O1 C1 O2 109.73(14) 2_656 . . . ?
Cd1 O1 C1 O2 0.45(14) . . . . ?
Cd1 O1 C1 C2 -71.37(16) 2_656 . . . ?
Cd1 O1 C1 C2 179.35(11) . . . . ?
O2 C1 C2 C3 -19.22(19) . . . . ?
O1 C1 C2 C3 161.84(12) . . . . ?
O2 C1 C2 C7 158.78(13) . . . . ?
O1 C1 C2 C7 -20.15(19) . . . . ?
C7 C2 C3 C4 2.16(19) . . . . ?
C1 C2 C3 C4 -179.81(12) . . . . ?
C2 C3 C4 C5 -2.4(2) . . . . ?
C2 C3 C4 C9 176.73(12) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C9 C4 C5 C6 -178.46(13) . . . . ?
C4 C5 C6 C7 1.3(2) . . . . ?
C4 C5 C6 C8 -178.71(13) . . . . ?
C5 C6 C7 C2 -1.5(2) . . . . ?
C8 C6 C7 C2 178.49(12) . . . . ?
C3 C2 C7 C6 -0.19(19) . . . . ?
C1 C2 C7 C6 -178.18(12) . . . . ?
Cd1 O4 C8 O3 1.18(15) 1_655 . . . ?
Cd1 O4 C8 C6 -178.36(12) 1_655 . . . ?
Cd1 O3 C8 O4 -1.34(17) 1_655 . . . ?
Cd1 O3 C8 C6 178.20(11) 1_655 . . . ?
C7 C6 C8 O4 -9.8(2) . . . . ?
C5 C6 C8 O4 170.20(14) . . . . ?
C7 C6 C8 O3 170.63(13) . . . . ?
C5 C6 C8 O3 -9.4(2) . . . . ?
C10 N3 C9 C4 179.25(13) . . . . ?
C10 N3 C9 S1 0.33(16) . . . . ?
C5 C4 C9 N3 163.67(14) . . . . ?
C3 C4 C9 N3 -15.4(2) . . . . ?
C5 C4 C9 S1 -17.48(19) . . . . ?
C3 C4 C9 S1 163.44(11) . . . . ?
C11 S1 C9 N3 -0.05(13) . . . . ?
C11 S1 C9 C4 -179.00(13) . . . . ?
C9 N3 C10 C11 -0.55(19) . . . . ?
C9 N3 C10 C12 -179.66(15) . . . . ?
C12 C10 C11 C15 1.1(3) . . . . ?
N3 C10 C11 C15 -178.04(19) . . . . ?
C12 C10 C11 S1 179.67(13) . . . . ?
N3 C10 C11 S1 0.5(2) . . . . ?
C9 S1 C11 C10 -0.25(15) . . . . ?
C9 S1 C11 C15 178.1(2) . . . . ?
C11 C10 C12 C13 -1.7(2) . . . . ?
N3 C10 C12 C13 177.42(15) . . . . ?
C10 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C11 -1.1(4) . . . . ?
C10 C11 C15 C14 0.3(4) . . . . ?
S1 C11 C15 C14 -177.9(2) . . . . ?
C20 N2 C16 C17 -1.1(2) . . . . ?
Cd1 N2 C16 C17 -178.52(12) . . . . ?
N2 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 0.3(2) . . . . ?
C17 C18 C19 C27 179.27(15) . . . . ?
C16 N2 C20 C19 2.05(19) . . . . ?
Cd1 N2 C20 C19 179.65(10) . . . . ?
C16 N2 C20 C21 -177.24(12) . . . . ?
Cd1 N2 C20 C21 0.36(15) . . . . ?
C18 C19 C20 N2 -1.7(2) . . . . ?
C27 C19 C20 N2 179.36(13) . . . . ?
C18 C19 C20 C21 177.62(13) . . . . ?
C27 C19 C20 C21 -1.4(2) . . . . ?
C25 N1 C21 C22 0.5(2) . . . . ?
Cd1 N1 C21 C22 -179.64(10) . . . . ?
C25 N1 C21 C20 -179.92(13) . . . . ?
Cd1 N1 C21 C20 -0.09(15) . . . . ?
N2 C20 C21 N1 -0.18(18) . . . . ?
C19 C20 C21 N1 -179.49(12) . . . . ?
N2 C20 C21 C22 179.38(12) . . . . ?
C19 C20 C21 C22 0.07(19) . . . . ?
N1 C21 C22 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 179.70(13) . . . . ?
N1 C21 C22 C26 -179.13(13) . . . . ?
C20 C21 C22 C26 1.3(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C26 C22 C23 C24 178.35(16) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C21 N1 C25 C24 0.4(2) . . . . ?
Cd1 N1 C25 C24 -179.38(12) . . . . ?
C23 C24 C25 N1 -1.1(3) . . . . ?
C21 C22 C26 C27 -1.5(2) . . . . ?
C23 C22 C26 C27 -179.75(16) . . . . ?
C22 C26 C27 C19 0.2(2) . . . . ?
C18 C19 C27 C26 -177.66(15) . . . . ?
C20 C19 C27 C26 1.2(2) . . . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.089

