# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2491143'
loop_
_audit_author_name
_audit_author_address
'Xiu-Guang Wang'
;Tianjin normal University
China
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Cd N4 O5 S2'
_chemical_formula_sum            'C34 H28 Cd N4 O5 S2'
_chemical_formula_weight         749.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   20.5528(10)
_cell_length_b                   14.0960(4)
_cell_length_c                   11.5518(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3346.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1160
_cell_measurement_theta_min      3.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.029
_diffrn_reflns_theta_max         67.029
_diffrn_reflns_theta_min         3.803
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -20.00   1.00    5.90    --  -41.61 -57.00  60.00   94
  2  ω     -3.00  53.00   1.00    5.90    --   41.61 -77.00-120.00   56
  3  ω     41.00 111.00   1.00   23.59    --  105.20-125.00   0.00   70
  4  ω    134.00 174.00   1.00   23.59    --  105.20 125.00 120.00   40
  5  ω     29.00  68.00   1.00   23.59    --  105.20 -94.00  60.00   39
  6  ω     54.00 173.00   1.00   23.59    --  105.20  15.00   0.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0676222000
_diffrn_orient_matrix_UB_12      0.0470464000
_diffrn_orient_matrix_UB_13      -0.0054022000
_diffrn_orient_matrix_UB_21      -0.0315964000
_diffrn_orient_matrix_UB_22      -0.0979372000
_diffrn_orient_matrix_UB_23      -0.0181859000
_diffrn_orient_matrix_UB_31      -0.0070686000
_diffrn_orient_matrix_UB_32      -0.0115183000
_diffrn_orient_matrix_UB_33      0.1320134000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2303
_reflns_number_total             2983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+2.4986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cd1-O3 = Cd1-O3A
 2.24 with sigma of 0.01
 S1-C7 = S1A-C7
 1.79 with sigma of 0.01
 S1A-C9 = S1-C8
 1.75 with sigma of 0.01
 C7-C10 = C7-C10A = C8-C10A = C9-C10
 1.48 with sigma of 0.01
 C9A-C8A = C9-C8
 1.34 with sigma of 0.01
 S1-C8 = S1-C7 = S1A-C9A = S1A-C7A
 1.78 with sigma of 0.01
 C7-C10 = C9-C10 = C7A-C10A = C8A-C10A
 1.37 with sigma of 0.01
 S1A-C10A = S1A-C8A
 2.5 with sigma of 0.01
 S1-C10
 2.5 with sigma of 0.01
 C9-S1
 2.5 with sigma of 0.01
 C7A-C6 = C7-C6
 1.48 with sigma of 0.01
 C6-C7 \\sim C6-C7A
 with sigma of 0.02
 C7-S1 \\sim C7A-S1
 with sigma of 0.02
 C7-C10 \\sim C7A-C10
 with sigma of 0.02
 C7-S1A \\sim C7A-S1A
 with sigma of 0.02
 C7-C10A \\sim C7A-C10A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-S1 \\sim C8A-S1
 with sigma of 0.02
 C8-C10A \\sim C8A-C10A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10
 with sigma of 0.02
 C9-S1A \\sim C9A-S1A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10
 with sigma of 0.04
 C8-S1A \\sim C8A-S1A
 with sigma of 0.04
 C9-S1 \\sim C9A-S1
 with sigma of 0.04
 C9-C10A \\sim C9A-C10A
 with sigma of 0.04
3. Restrained planarity
 C7A, S1A, C10A, C8A, C9A
 with sigma of 0.005
 C7, C10, C9, S1, C8
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
Uanis(S1A) = Uanis(C10)
Uanis(C10A) = Uanis(S1)
Uanis(C7A) = Uanis(C7)
Uanis(C9A) = Uanis(C9)
Uanis(C8A) = Uanis(C8)
5. Others
 Sof(H6B)=Sof(S1A)=Sof(C10A)=Sof(H10A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=1-FVAR(1)
 Sof(H6A)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(S1)=Sof(C10)=Sof(H10)=
 FVAR(1)
 Sof(O3A)=Sof(H3AA)=Sof(H3AB)=0.5*(1-FVAR(3))
 Sof(O3)=Sof(H3A)=Sof(H3B)=0.5*FVAR(3)
6.a Riding coordinates:
 O3(H3A,H3B), O3A(H3AA,H3AB)
6.b Ternary CH refined with riding coordinates:
 C5(H5), C6(H6A), C6(H6B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C10(H10), C10A(H10A), C8A(H8A), C9A(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.750000 0.750000 0.35842(3) 0.07241(17) Uani 1 2 d DS T P . .
O1 O 0.72957(18) 0.5764(2) 0.4018(2) 0.0830(9) Uani 1 1 d . . . . .
O2 O 0.73591(19) 0.62975(19) 0.2248(2) 0.0878(10) Uani 1 1 d . . . . .
N1 N 0.6366(2) 0.7664(2) 0.3764(4) 0.0866(11) Uani 1 1 d . . . . .
N2 N 0.5078(2) 0.7980(3) 0.4380(4) 0.0943(12) Uani 1 1 d . . . . .
C1 C 0.5551(2) 0.8571(3) 0.4684(4) 0.0771(12) Uani 1 1 d . . . . .
C2 C 0.5263(3) 0.7220(4) 0.3747(6) 0.1082(19) Uani 1 1 d . . . . .
H2 H 0.494859 0.678300 0.352027 0.130 Uiso 1 1 calc R U . . .
C3 C 0.5895(3) 0.7072(3) 0.3429(5) 0.1013(17) Uani 1 1 d . . . . .
H3 H 0.599822 0.655088 0.297214 0.122 Uiso 1 1 calc R U . . .
C4 C 0.6186(3) 0.8405(3) 0.4402(4) 0.0827(13) Uani 1 1 d . . . . .
H4 H 0.650304 0.882372 0.466529 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5381(2) 0.9496(3) 0.5257(4) 0.0740(11) Uani 1 1 d . . . . .
H5 H 0.567834 0.963770 0.589706 0.089 Uiso 1 1 calc R U . . .
C6 C 0.5329(2) 1.0365(3) 0.4382(4) 0.0758(12) Uani 1 1 d D . . . .
H6A H 0.560005 1.089800 0.463410 0.091 Uiso 0.792(6) 1 calc R U P A 1
H6B H 0.558327 1.089197 0.469991 0.091 Uiso 0.208(6) 1 calc R U P A 2
C7 C 0.5419(3) 1.0165(5) 0.3138(5) 0.0752(16) Uani 0.792(6) 1 d D . P A 1
C8 C 0.5998(5) 0.9787(6) 0.1278(6) 0.134(4) Uani 0.792(6) 1 d D . P A 1
H8 H 0.628239 0.971110 0.065874 0.161 Uiso 0.792(6) 1 calc R U P A 1
C9 C 0.5397(5) 0.9469(6) 0.1297(6) 0.125(3) Uani 0.792(6) 1 d D . P A 1
H9 H 0.521321 0.914085 0.068024 0.150 Uiso 0.792(6) 1 calc R U P A 1
C11 C 0.70484(19) 0.4691(3) 0.2483(3) 0.0624(9) Uani 1 1 d . . . . .
C12 C 0.7086(2) 0.4502(3) 0.1312(4) 0.0725(11) Uani 1 1 d . . . . .
H12 H 0.724260 0.496248 0.080744 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6892(3) 0.3632(4) 0.0891(5) 0.0977(16) Uani 1 1 d . . . . .
H13 H 0.692683 0.350329 0.010341 0.117 Uiso 1 1 calc R U . . .
C14 C 0.6650(3) 0.2959(4) 0.1620(6) 0.1080(18) Uani 1 1 d . . . . .
H14 H 0.651256 0.237822 0.132725 0.130 Uiso 1 1 calc R U . . .
C15 C 0.6610(3) 0.3135(4) 0.2776(6) 0.1089(19) Uani 1 1 d . . . . .
H15 H 0.644430 0.267296 0.327019 0.131 Uiso 1 1 calc R U . . .
C16 C 0.6814(3) 0.4002(3) 0.3225(5) 0.0865(14) Uani 1 1 d . . . . .
H16 H 0.679197 0.411668 0.401676 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7252(2) 0.5642(3) 0.2961(4) 0.0672(10) Uani 1 1 d . . . . .
S1 S 0.61915(11) 1.03645(18) 0.2550(2) 0.1087(8) Uani 0.792(6) 1 d D . P A 1
O3 O 0.753(6) 0.744(7) 0.5535(9) 0.072(5) Uani 0.16(3) 1 d D U P B -1
H3A H 0.741198 0.693675 0.590501 0.109 Uiso 0.16(3) 1 d R U P B -1
H3B H 0.731175 0.783080 0.592776 0.109 Uiso 0.16(3) 1 d R U P B -1
C10 C 0.5055(4) 0.9665(5) 0.2323(8) 0.1074(17) Uani 0.792(6) 1 d D . P A 1
H10 H 0.462679 0.947893 0.244647 0.129 Uiso 0.792(6) 1 calc R U P A 1
S1A S 0.5009(6) 0.9682(8) 0.2276(10) 0.1074(17) Uani 0.208(6) 1 d D . P A 2
O3A O 0.7241(17) 0.7446(19) 0.5504(7) 0.072(5) Uani 0.34(3) 1 d D U P B -2
H3AA H 0.716273 0.791312 0.595027 0.109 Uiso 0.34(3) 1 d R U P B -2
H3AB H 0.737503 0.707094 0.602259 0.109 Uiso 0.34(3) 1 d R U P B -2
C10A C 0.6143(8) 1.0287(18) 0.261(2) 0.1087(8) Uani 0.208(6) 1 d D . P A 2
H10A H 0.652217 1.052295 0.294693 0.130 Uiso 0.208(6) 1 calc R U P A 2
C7A C 0.5601(8) 1.0120(18) 0.3239(11) 0.0752(16) Uani 0.208(6) 1 d D . P A 2
C8A C 0.6100(12) 1.009(2) 0.147(2) 0.134(4) Uani 0.208(6) 1 d D . P A 2
H8A H 0.645271 1.018286 0.097759 0.161 Uiso 0.208(6) 1 calc R U P A 2
C9A C 0.5538(13) 0.975(2) 0.1067(16) 0.125(3) Uani 0.208(6) 1 d D . P A 2
H9A H 0.544267 0.958657 0.030592 0.150 Uiso 0.208(6) 1 calc R U P A 2


_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 2.533(3) . ?
Cd1 O1 2.533(3) 2_665 ?
Cd1 O2 2.311(3) 2_665 ?
Cd1 O2 2.311(3) . ?
Cd1 N1 2.351(5) 2_665 ?
Cd1 N1 2.351(5) . ?
Cd1 O3 2.255(10) . ?
Cd1 O3A 2.282(8) . ?
O1 C17 1.236(5) . ?
O2 C17 1.257(5) . ?
N1 C3 1.336(7) . ?
N1 C4 1.332(5) . ?
N2 C1 1.329(6) . ?
N2 C2 1.351(6) . ?
C1 C4 1.364(7) . ?
C1 C5 1.503(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.592(6) . ?
C5 C6 1.529(6) 5_676 ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.477(6) . ?
C6 C7A 1.475(9) . ?
C7 S1 1.749(5) . ?
C7 C10 1.393(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.313(7) . ?
C8 S1 1.726(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(7) . ?
C11 C12 1.380(6) . ?
C11 C16 1.383(6) . ?
C11 C17 1.509(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(7) . ?
C16 H16 0.9300 . ?
O3 H3A 0.8617 . ?
O3 H3B 0.8426 . ?
C10 H10 0.9300 . ?
S1A C7A 1.760(10) . ?
S1A C9A 1.773(10) . ?
O3A H3AA 0.8511 . ?
O3A H3AB 0.8452 . ?
C10A H10A 0.9300 . ?
C10A C7A 1.349(10) . ?
C10A C8A 1.355(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.332(9) . ?
C9A H9A 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
O1 Cd1 O1 157.18(12) 2_665 . ?
O2 Cd1 O1 149.51(9) 2_665 . ?
O2 Cd1 O1 53.32(9) . . ?
O2 Cd1 O1 53.32(9) 2_665 2_665 ?
O2 Cd1 O1 149.51(9) . 2_665 ?
O2 Cd1 O2 96.19(13) 2_665 . ?
O2 Cd1 N1 96.38(13) 2_665 . ?
O2 Cd1 N1 90.38(13) . . ?
O2 Cd1 N1 96.38(13) . 2_665 ?
O2 Cd1 N1 90.38(13) 2_665 2_665 ?
N1 Cd1 O1 85.01(12) . . ?
N1 Cd1 O1 92.98(12) 2_665 . ?
N1 Cd1 O1 92.99(12) . 2_665 ?
N1 Cd1 O1 85.01(12) 2_665 2_665 ?
N1 Cd1 N1 169.9(2) 2_665 . ?
O3 Cd1 O1 77(3) . . ?
O3 Cd1 O1 80(3) . 2_665 ?
O3 Cd1 O2 134(3) . 2_665 ?
O3 Cd1 O2 130(3) . . ?
O3 Cd1 N1 87(3) . . ?
O3 Cd1 N1 83(3) . 2_665 ?
O3A Cd1 O1 74.7(7) . . ?
O3A Cd1 O2 126.5(7) . . ?
O3A Cd1 N1 71.7(9) . . ?
C17 O1 Cd1 87.2(2) . . ?
C17 O2 Cd1 97.1(3) . . ?
C3 N1 Cd1 129.3(3) . . ?
C4 N1 Cd1 113.7(4) . . ?
C4 N1 C3 116.6(5) . . ?
C1 N2 C2 115.8(5) . . ?
N2 C1 C4 122.0(4) . . ?
N2 C1 C5 119.3(4) . . ?
C4 C1 C5 118.5(4) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.2(5) . . ?
C3 C2 H2 118.9 . . ?
N1 C3 C2 121.2(5) . . ?
N1 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N1 C4 C1 122.2(5) . . ?
N1 C4 H4 118.9 . . ?
C1 C4 H4 118.9 . . ?
C1 C5 H5 111.3 . . ?
C1 C5 C6 113.8(4) . . ?
C1 C5 C6 117.0(4) . 5_676 ?
C6 C5 H5 111.3 5_676 . ?
C6 C5 H5 111.3 . . ?
C6 C5 C6 90.6(3) 5_676 . ?
C5 C6 C5 89.4(3) 5_676 . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 5_676 . ?
C5 C6 H6B 108.1 5_676 . ?
C5 C6 H6B 108.1 . . ?
C7 C6 C5 117.5(4) . . ?
C7 C6 C5 114.2(4) . 5_676 ?
C7 C6 H6A 111.3 . . ?
C7A C6 C5 111.3(11) . . ?
C7A C6 H6B 108.1 . . ?
C6 C7 S1 117.5(4) . . ?
C10 C7 C6 133.3(6) . . ?
C10 C7 S1 107.8(5) . . ?
C9 C8 H8 124.3 . . ?
C9 C8 S1 111.3(6) . . ?
S1 C8 H8 124.3 . . ?
C8 C9 H9 122.7 . . ?
C8 C9 C10 114.6(7) . . ?
C10 C9 H9 122.7 . . ?
C12 C11 C16 119.4(4) . . ?
C12 C11 C17 121.0(4) . . ?
C16 C11 C17 119.6(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O1 C17 O2 122.1(4) . . ?
O1 C17 C11 120.4(4) . . ?
O2 C17 C11 117.5(4) . . ?
C8 S1 C7 92.6(4) . . ?
Cd1 O3 H3A 121.3 . . ?
Cd1 O3 H3B 120.0 . . ?
H3A O3 H3B 97.1 . . ?
C7 C10 C9 113.6(7) . . ?
C7 C10 H10 123.2 . . ?
C9 C10 H10 123.2 . . ?
C7A S1A C9A 93.1(7) . . ?
Cd1 O3A H3AA 127.3 . . ?
Cd1 O3A H3AB 129.3 . . ?
H3AA O3A H3AB 96.7 . . ?
C7A C10A H10A 122.2 . . ?
C7A C10A C8A 115.6(10) . . ?
C8A C10A H10A 122.2 . . ?
C6 C7A S1A 112.7(11) . . ?
C10A C7A C6 138.7(16) . . ?
C10A C7A S1A 107.1(9) . . ?
C10A C8A H8A 121.0 . . ?
C9A C8A C10A 118.1(10) . . ?
C9A C8A H8A 121.0 . . ?
S1A C9A H9A 127.0 . . ?
C8A C9A S1A 106.1(9) . . ?
C8A C9A H9A 127.0 . . ?

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 C17 O2 4.8(4) . . . . ?
Cd1 O1 C17 C11 -173.5(4) . . . . ?
Cd1 O2 C17 O1 -5.3(5) . . . . ?
Cd1 O2 C17 C11 173.1(3) . . . . ?
Cd1 N1 C3 C2 170.7(4) . . . . ?
Cd1 N1 C4 C1 -174.5(4) . . . . ?
N2 C1 C4 N1 3.0(8) . . . . ?
N2 C1 C5 C6 8.8(7) . . . 5_676 ?
N2 C1 C5 C6 -94.9(5) . . . . ?
N2 C2 C3 N1 2.1(10) . . . . ?
C1 N2 C2 C3 -0.6(9) . . . . ?
C1 C5 C6 C5 120.0(4) . . . 5_676 ?
C1 C5 C6 C7 2.8(6) . . . . ?
C1 C5 C6 C7A -12.7(9) . . . . ?
C2 N2 C1 C4 -1.8(8) . . . . ?
C2 N2 C1 C5 172.3(5) . . . . ?
C3 N1 C4 C1 -1.4(7) . . . . ?
C4 N1 C3 C2 -1.0(8) . . . . ?
C4 C1 C5 C6 -176.9(4) . . . 5_676 ?
C4 C1 C5 C6 79.5(5) . . . . ?
C5 C1 C4 N1 -171.2(4) . . . . ?
C5 C6 C7 S1 -97.0(5) . . . . ?
C5 C6 C7 S1 160.2(4) 5_676 . . . ?
C5 C6 C7 C10 -34.8(7) 5_676 . . . ?
C5 C6 C7 C10 68.0(7) . . . . ?
C5 C6 C7A S1A 92.5(13) . . . . ?
C5 C6 C7A S1A -15(2) 5_676 . . . ?
C5 C6 C7A C10A 148.4(18) 5_676 . . . ?
C5 C6 C7A C10A -104(2) . . . . ?
C6 C5 C6 C5 0.000(1) 5_676 . . 5_676 ?
C6 C5 C6 C7 -117.2(5) 5_676 . . . ?
C6 C5 C6 C7A -132.7(8) 5_676 . . . ?
C6 C7 S1 C8 168.6(6) . . . . ?
C6 C7 C10 C9 -166.1(7) . . . . ?
C8 C9 C10 C7 0.01(14) . . . . ?
C9 C8 S1 C7 0.0(2) . . . . ?
C11 C12 C13 C14 1.3(8) . . . . ?
C12 C11 C16 C15 -1.0(7) . . . . ?
C12 C11 C17 O1 -170.7(4) . . . . ?
C12 C11 C17 O2 10.9(6) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
C13 C14 C15 C16 0.1(10) . . . . ?
C14 C15 C16 C11 1.1(9) . . . . ?
C16 C11 C12 C13 -0.2(7) . . . . ?
C16 C11 C17 O1 10.0(6) . . . . ?
C16 C11 C17 O2 -168.4(4) . . . . ?
C17 C11 C12 C13 -179.4(4) . . . . ?
C17 C11 C16 C15 178.3(5) . . . . ?
S1 C7 C10 C9 0.00(10) . . . . ?
S1 C8 C9 C10 0.0(2) . . . . ?
C10 C7 S1 C8 -0.01(16) . . . . ?
C10A C8A C9A S1A 0.0(2) . . . . ?
C7A S1A C9A C8A 0.00(16) . . . . ?
C7A C10A C8A C9A 0.0(2) . . . . ?
C8A C10A C7A C6 -164(3) . . . . ?
C8A C10A C7A S1A 0.00(11) . . . . ?
C9A S1A C7A C6 169(2) . . . . ?
C9A S1A C7A C10A 0.00(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2491148'
loop_
_audit_author_name
_audit_author_address
'Xiu-Guang Wang'
;Tianjin normal University
China
;
_audit_update_record             
;
2025-11-23 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H36 Cd2 F20 N8 O10 S4'
_chemical_formula_sum            'C68 H36 Cd2 F20 N8 O10 S4'
_chemical_formula_weight         1858.09
_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'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   8.9359(12)
_cell_length_b                   34.849(5)
_cell_length_c                   23.558(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.623(3)
_cell_angle_gamma                90
_cell_volume                     7233.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.498
_diffrn_reflns_theta_max         23.498
_diffrn_reflns_theta_min         1.054
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6191
_reflns_number_total             10663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         10663
_refine_ls_number_restraints     1399
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+10.6081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C67-F18
 2.34 with sigma of 0.01
 C65-F18
 2.34 with sigma of 0.01
 F20-F19
 2.69 with sigma of 0.01
 F19-F18
 2.69 with sigma of 0.01
 F17-F18
 2.69 with sigma of 0.01
 F16-F17
 2.69 with sigma of 0.01
 C63-C62 = C63A-C62
 1.51 with sigma of 0.01
 S3-C27 = S2-C17 = S4-C37 = S1-C7
 1.73 with sigma of 0.01
 S3A-C27A = S2A-C17A = S4A-C37A = S1A-C7A
 1.73 with sigma of 0.01
 S1A-C8A
 2.55 with sigma of 0.01
 S3A-C28A
 2.55 with sigma of 0.01
 S2A-C18A
 2.55 with sigma of 0.01
 S4A-C38A
 2.55 with sigma of 0.01
 S3-C28
 2.55 with sigma of 0.01
 C29-S3
 2.54 with sigma of 0.001
 C27A-C26 = C27-C26 = C37A-C36 = C37-C36 = C7A-C6 = C7-C6 = C17A-C16 = C17-C16
 1.43 with sigma of 0.01
 C42-C41 = C42A-C41A
 1.48 with sigma of 0.01
 F1A-C43A = F2A-C44A = F3A-C45A = F4A-C46A = F5A-C47A
 1.33 with sigma of 0.01
 O2A-C41A
 1.21 with sigma of 0.01
 O1A-C41A
 1.28 with sigma of 0.01
 Cd1-O2A = Cd1-O2
 2.22 with sigma of 0.01
 F6A-C50A = F7A-C51A = F8A-C52A = F9A-C53A = F10A-C54A
 1.33 with sigma of 0.01
 F4-C46 = F3-C45 = F5-C47 = F2-C44 = F1-C43 = F9-C53 = F10-C54 = F8-C52 = F7-
 C51 = F6-C50 = F11-C57 = F12-C58 = F13-C59 = F14-C60 = F15-C61 = F20-C68 = F16-
 C64 = F18-C66 = F17-C65 = F19-C67
 1.34 with sigma of 0.01
 F11A-C57A = F12A-C58A = F13A-C59A = F14A-C60A = F15A-C61A
 1.33 with sigma of 0.01
 C29-C28 = C19-C18 = C39-C38 = C9-C8
 1.4 with sigma of 0.01
 S3-C30 = S2-C20 = S4-C40 = S1-C10
 1.67 with sigma of 0.01
 C29-C30 = C27-C28 = C19-C20 = C18-C17 = C37-C38 = C40-C39 = C7-C8 = C9-C10
 1.36 with sigma of 0.01
 S3A-C30A = S2A-C20A = S4A-C40A = S1A-C10A
 1.67 with sigma of 0.01
 C8-C10
 2.45 with sigma of 0.01
 C29A-C28A = C19A-C18A = C39A-C38A = C9A-C8A
 1.4 with sigma of 0.01
 C29A-C30A = C27A-C28A = C19A-C20A = C18A-C17A = C37A-C38A = C40A-C39A = C7A-
 C8A = C9A-C10A
 1.36 with sigma of 0.01
 S1A-C9A
 2.54 with sigma of 0.01
 F10-C54 = F9-C53
 1.34 with sigma of 0.01
 C7-C10
 2.51 with sigma of 0.01
 C7A-C10A
 2.51 with sigma of 0.01
 C37-C40
 2.51 with sigma of 0.01
 C37A-C40A
 2.51 with sigma of 0.01
 C49A-C48A = C49-C48
 1.53 with sigma of 0.02
 O7-O8 = O3-O4
 2.23 with sigma of 0.02
 O4A-O3A
 2.23 with sigma of 0.02
3. Restrained planarity
 S2, C17, C18, C19, C20
 with sigma of 0.01
 S3, C27, C28, C29, C30
 with sigma of 0.01
 S4, C37, C38, C39, C40
 with sigma of 0.01
 S2A, C17A, C18A, C19A, C20A
 with sigma of 0.01
 S3A, C27A, C28A, C29A, C30A
 with sigma of 0.01
 S4A, C37A, C38A, C39A, C40A
 with sigma of 0.01
 O2A, C41A, O1A, C42A
 with sigma of 0.01
 S1, C7, C8, C9, C10
 with sigma of 0.01
 S1A, C7A, C8A, C9A, C10A
 with sigma of 0.01
 F10, F9, C53, C54, C49, C50, C51
 with sigma of 0.01
 O3, C48, O4, C49
 with sigma of 0.01
 O3A, O4A, C48A, C49A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
S2 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C17A \\sim C18A \\sim C19A
\\sim C20A \\sim S2A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
S4 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim S4A \\sim C38A \\sim C39A
\\sim C40A \\sim C37A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
S3 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C28A \\sim C27A \\sim S3A
\\sim C30A \\sim C29A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim C63 \\sim C68 \\sim C67 \\sim
C66 \\sim C65 \\sim C64 \\sim F16A \\sim F17A \\sim F18A \\sim F19A \\sim F20A
\\sim C67A \\sim C66A \\sim C65A \\sim C64A \\sim C63A \\sim C68A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C7A \\sim C8A \\sim C9A \\sim
C10A \\sim S1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq,
Uanis(F19A) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C66A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C64A) \\sim Ueq,
Uanis(C63A) \\sim Ueq, Uanis(C68A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(S3A)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(S3) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) = Uanis(C48A)
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
Uanis(F16A) = Uanis(F16)
Uanis(F17A) = Uanis(F17)
Uanis(F18A) = Uanis(F18)
Uanis(F19A) = Uanis(F19)
Uanis(F20) = Uanis(F20A)
Uanis(C64A) = Uanis(C64)
Uanis(C65A) = Uanis(C65)
Uanis(C66A) = Uanis(C66)
Uanis(C67) = Uanis(C67A)
Uanis(C68) = Uanis(C68A)
Uanis(C63A) = Uanis(C63)
Uanis(C8) = Uanis(C8A)
Uanis(S1A) = Uanis(S1)
Uanis(C7A) = Uanis(C7)
Uanis(S4A) = Uanis(S4)
Uanis(C38A) = Uanis(C38)
Uanis(C37A) = Uanis(C37)
Uanis(C39A) = Uanis(C39)
Uanis(C40) = Uanis(C40A)
Uanis(S2A) = Uanis(S2)
Uanis(C18) = Uanis(C18A)
Uanis(C17) = Uanis(C17A)
Uanis(C19) = Uanis(C19A)
Uanis(C20A) = Uanis(C20)
Uanis(S3A) = Uanis(S3)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C30A) = Uanis(C30)
Uanis(C29A) = Uanis(C29)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46A) = Uanis(C46)
Uanis(C47A) = Uanis(C47)
Uanis(C42) = Uanis(C42A)
Uanis(C41A) = Uanis(C41)
Uanis(O2) = Uanis(O2A)
Uanis(O1A) = Uanis(O1)
Uanis(F1A) = Uanis(F1)
Uanis(F2A) = Uanis(F2)
Uanis(F3) = Uanis(F3A)
Uanis(F4A) = Uanis(F4)
Uanis(F5A) = Uanis(F5)
Uanis(F6A) = Uanis(F6)
Uanis(F7A) = Uanis(F7)
Uanis(F8) = Uanis(F8A)
Uanis(F9A) = Uanis(F9)
Uanis(F10A) = Uanis(F10)
Uanis(C49) = Uanis(C49A)
Uanis(C54A) = Uanis(C54)
Uanis(C53A) = Uanis(C53)
Uanis(C52) = Uanis(C52A)
Uanis(C51A) = Uanis(C51)
Uanis(C50A) = Uanis(C50)
Uanis(F15A) = Uanis(F15)
Uanis(F14A) = Uanis(F14)
Uanis(F13A) = Uanis(F13)
Uanis(F12) = Uanis(F12A)
Uanis(C56) = Uanis(C56A)
Uanis(C57) = Uanis(C57A)
Uanis(C58) = Uanis(C58A)
Uanis(C59A) = Uanis(C59)
Uanis(C60A) = Uanis(C60)
Uanis(C61A) = Uanis(C61)
Uanis(F11A) = Uanis(F11)
Uanis(C10) = Uanis(C10A)
Uanis(C9) = Uanis(C9A)
5. Others
 Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(F19A)=Sof(F20A)=Sof(C67A)=Sof(C66A)=
 Sof(C65A)=Sof(C64A)=Sof(C63A)=Sof(C68A)=1-FVAR(1)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(F19)=Sof(F20)=Sof(C63)=Sof(C68)=Sof(C67)=
 Sof(C66)=Sof(C65)=Sof(C64)=FVAR(1)
 Sof(H6b)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9Aa)=Sof(C10A)=Sof(H10c)=
 Sof(S1A)=1-FVAR(2)
 Sof(S1)=Sof(H6a)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 FVAR(2)
 Sof(H36a)=Sof(S4A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(C37A)=1-FVAR(3)
 Sof(S4)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=FVAR(3)
 Sof(H26a)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(S3A)=Sof(C30A)=Sof(H30A)=
 Sof(C29A)=Sof(H29A)=1-FVAR(4)
 Sof(S3)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=FVAR(4)
 Sof(H16a)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(S2A)=1-FVAR(5)
 Sof(S2)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=FVAR(5)
 Sof(O2A)=Sof(C41A)=Sof(O1A)=Sof(C42A)=Sof(C47A)=Sof(C46A)=Sof(C45A)=Sof(C44A)=
 Sof(C43A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=1-FVAR(6)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(O1)=Sof(O2)=Sof(C41)=Sof(C42)=
 Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=FVAR(6)
 Sof(O3A)=Sof(C48A)=Sof(O4A)=Sof(F6A)=Sof(C49A)=Sof(C54A)=Sof(C53A)=Sof(C52A)=
 Sof(C51A)=Sof(C50A)=Sof(F10A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(7)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(O3)=Sof(O4)=Sof(C48)=Sof(C49)=
 Sof(C54)=Sof(C53)=Sof(C52)=Sof(C51)=Sof(C50)=FVAR(7)
 Sof(C61A)=Sof(C60A)=Sof(C59A)=Sof(C58A)=Sof(C57A)=Sof(C56A)=Sof(F11A)=
 Sof(F15A)=Sof(F14A)=Sof(F13A)=Sof(F12A)=1-FVAR(8)
 Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(C56)=Sof(C57)=Sof(C58)=
 Sof(C59)=Sof(C60)=Sof(C61)=FVAR(8)
6.a Riding coordinates:
 O10(H10a,H10b)
6.b Rotating group:
 O9(H9a,H9b)
6.c Ternary CH refined with riding coordinates:
 C5(H5), C6(H6a), C6(H6b), C15(H15), C16(H16), C16(H16a), C25(H25), C26(H26),
 C26(H26a), C35(H35), C36(H36), C36(H36a)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C38(H38), C39(H39),
 C40(H40), C8A(H8A), C9A(H9Aa), C10A(H10c), C38A(H38A), C39A(H39A), C40A(H40A),
 C28A(H28A), C30A(H30A), C29A(H29A), C18A(H18A), C19A(H19A), C20A(H20A)
6.e Fitted hexagon refined as free rotating group:
 C49(C54,C53,C52,C51,C50), C63(C68,C67,C66,C65,C64), C67A(C66A,C65A,C64A,C63A,
 C68A), C42A(C47A,C46A,C45A,C44A,C43A), C49A(C54A,C53A,C52A,C51A,C50A),
 C61A(C60A,C59A,C58A,C57A,C56A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.37497(7) 0.71185(2) 0.43030(3) 0.0541(2) Uani 1 1 d D . . . .
Cd2 Cd -0.09652(7) 0.78949(2) 0.46733(3) 0.0557(2) Uani 1 1 d . . . . .
S1 S 0.8341(10) 0.52526(18) 0.5627(3) 0.1534(18) Uani 0.670(8) 1 d D U P A 1
S2 S 0.5850(6) 0.91218(16) 0.2737(3) 0.1140(14) Uani 0.720(7) 1 d D U P B 1
S3 S 0.2568(18) 0.9629(3) 0.2957(5) 0.173(2) Uani 0.453(8) 1 d D U P C 1
S4 S 1.1963(7) 0.59677(17) 0.6314(3) 0.1278(15) Uani 0.696(8) 1 d D U P D 1
F1 F 0.2166(19) 0.5942(6) 0.2648(9) 0.124(6) Uani 0.629(13) 1 d D U P E 1
F2 F 0.314(2) 0.5268(5) 0.2335(6) 0.157(6) Uani 0.629(13) 1 d D U P E 1
F3 F 0.499(2) 0.4864(4) 0.3075(9) 0.159(6) Uani 0.629(13) 1 d D U P E 1
F4 F 0.649(2) 0.5204(5) 0.4127(9) 0.165(7) Uani 0.629(13) 1 d D U P E 1
F5 F 0.548(2) 0.5873(7) 0.4428(7) 0.129(6) Uani 0.629(13) 1 d D U P E 1
F6 F 0.779(7) 0.7243(10) 0.287(2) 0.111(3) Uani 0.137(7) 1 d D . P E 1
F7 F 0.792(9) 0.6691(17) 0.2149(14) 0.159(4) Uani 0.137(7) 1 d D . P E 1
F8 F 0.864(10) 0.5943(15) 0.259(3) 0.185(6) Uani 0.137(7) 1 d D . P E 1
F9 F 0.791(4) 0.5748(11) 0.351(6) 0.154(4) Uani 0.137(7) 1 d D . P E 1
F10 F 0.720(5) 0.6379(16) 0.4343(15) 0.106(3) Uani 0.137(7) 1 d D . P E 1
F11 F 0.2191(11) 0.7759(2) 0.6101(3) 0.094(3) Uani 0.856(8) 1 d D . P F 1
F12 F 0.2532(14) 0.8335(2) 0.6866(3) 0.134(4) Uani 0.856(8) 1 d D . P F 1
F13 F 0.3679(14) 0.9023(2) 0.6593(4) 0.139(4) Uani 0.856(8) 1 d D . P F 1
F14 F 0.4376(18) 0.9128(2) 0.5521(5) 0.113(3) Uani 0.856(8) 1 d D . P F 1
F15 F 0.3929(9) 0.8564(2) 0.4752(3) 0.078(2) Uani 0.856(8) 1 d D . P F 1
O1 O 0.174(2) 0.6303(6) 0.3781(9) 0.101(6) Uani 0.629(13) 1 d . U P E 1
O2 O 0.404(2) 0.6592(3) 0.3787(6) 0.062(4) Uani 0.629(13) 1 d D U P E 1
O3 O 0.615(12) 0.726(4) 0.411(4) 0.067(3) Uani 0.137(7) 1 d D . P E 1
O4 O 0.868(12) 0.729(5) 0.426(6) 0.060(4) Uani 0.137(7) 1 d D . P E 1
O5 O 0.1552(6) 0.77249(18) 0.4781(3) 0.078(2) Uani 1 1 d . . . . .
O6 O 0.4012(6) 0.76847(16) 0.4824(3) 0.0614(15) Uani 1 1 d . . . . .
O7 O -0.0304(7) 0.84388(18) 0.5153(3) 0.082(2) Uani 1 1 d D . . . .
O8 O -0.2598(9) 0.8621(2) 0.5295(4) 0.104(3) Uani 1 1 d D . . . .
O9 O 0.1318(7) 0.69327(18) 0.4301(4) 0.096(2) Uani 1 1 d . . . . .
H9A H 0.098643 0.670375 0.406384 0.144 Uiso 1 1 d R U . . .
H9B H 0.049191 0.710927 0.410758 0.144 Uiso 1 1 d R U . . .
O10 O -0.3455(6) 0.80746(16) 0.4537(3) 0.0662(16) Uani 1 1 d . . . . .
H10A H -0.399760 0.790042 0.467819 0.099 Uiso 1 1 d R U . . .
H10B H -0.358629 0.827873 0.472109 0.099 Uiso 1 1 d R U . . .
N1 N 0.4391(9) 0.6849(2) 0.5234(4) 0.068(2) Uani 1 1 d . . . . .
N2 N 0.5188(14) 0.6637(3) 0.6371(5) 0.104(3) Uani 1 1 d . . . . .
N3 N 0.3163(9) 0.7485(2) 0.3451(3) 0.069(2) Uani 1 1 d . . . . .
N4 N 0.2385(12) 0.7915(3) 0.2447(4) 0.099(3) Uani 1 1 d . . . . .
N5 N -0.0828(9) 0.8169(2) 0.3771(3) 0.063(2) Uani 1 1 d . . . . .
N6 N -0.0702(13) 0.8476(3) 0.2686(4) 0.084(3) Uani 1 1 d . . . . .
N7 N 0.8827(8) 0.7549(2) 0.5527(3) 0.066(2) Uani 1 1 d . . . . .
N8 N 0.8399(15) 0.7166(3) 0.6532(4) 0.118(4) Uani 1 1 d . . . . .
C1 C 0.5632(12) 0.6645(3) 0.5398(5) 0.074(3) Uani 1 1 d . . . . .
H1 H 0.623988 0.657231 0.513210 0.089 Uiso 1 1 calc R U . . .
C2 C 0.6041(12) 0.6534(3) 0.6004(5) 0.073(3) Uani 1 1 d . . . . .
C3 C 0.3917(16) 0.6825(4) 0.6177(6) 0.104(4) Uani 1 1 d . . . . .
H3 H 0.327167 0.688784 0.643472 0.125 Uiso 1 1 calc R U . . .
C4 C 0.3524(14) 0.6930(3) 0.5624(6) 0.090(3) Uani 1 1 d . . . . .
H4 H 0.262074 0.706266 0.551116 0.108 Uiso 1 1 calc R U . . .
C5 C 0.7474(13) 0.6325(3) 0.6185(5) 0.093(3) Uani 1 1 d . . . . .
H5 H 0.749122 0.622118 0.657253 0.111 Uiso 1 1 calc R U . . .
C6 C 0.7977(12) 0.6015(3) 0.5800(5) 0.094(3) Uani 1 1 d D . . . .
H6A H 0.722901 0.598614 0.544803 0.113 Uiso 0.670(8) 1 calc R U P A 1
H6B H 0.723148 0.601274 0.544432 0.113 Uiso 0.330(8) 1 calc R U P A 2
C7 C 0.836(3) 0.5645(3) 0.6066(7) 0.139(2) Uani 0.670(8) 1 d D U P A 1
C8 C 0.884(3) 0.5553(4) 0.6632(7) 0.146(2) Uani 0.670(8) 1 d D U P A 1
H8 H 0.894274 0.571880 0.694523 0.175 Uiso 0.670(8) 1 calc R U P A 1
C9 C 0.917(3) 0.5152(5) 0.6647(7) 0.144(3) Uani 0.670(8) 1 d D U P A 1
H9 H 0.951903 0.503341 0.699788 0.173 Uiso 0.670(8) 1 calc R U P A 1
C10 C 0.897(3) 0.4941(3) 0.6154(6) 0.142(2) Uani 0.670(8) 1 d D U P A 1
H10 H 0.913754 0.467941 0.611715 0.171 Uiso 0.670(8) 1 calc R U P A 1
C11 C 0.3414(10) 0.7867(3) 0.3427(4) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.386535 0.799075 0.376207 0.077 Uiso 1 1 calc R U . . .
C12 C 0.3041(11) 0.8083(3) 0.2936(4) 0.066(2) Uani 1 1 d . . . . .
C13 C 0.2131(15) 0.7539(3) 0.2468(5) 0.108(4) Uani 1 1 d . . . . .
H13 H 0.168709 0.741547 0.213144 0.130 Uiso 1 1 calc R U . . .
C14 C 0.2492(13) 0.7325(3) 0.2961(5) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.226571 0.706419 0.295191 0.106 Uiso 1 1 calc R U . . .
C15 C 0.3176(12) 0.8509(3) 0.2917(4) 0.074(3) Uani 1 1 d . . . . .
H15 H 0.350142 0.858341 0.255575 0.089 Uiso 1 1 calc R U . . .
C16 C 0.4146(13) 0.8728(3) 0.3422(5) 0.095(4) Uani 1 1 d D . . . .
H16 H 0.434728 0.855597 0.375429 0.113 Uiso 0.720(7) 1 calc R U P B 1
H16A H 0.441742 0.856098 0.375732 0.113 Uiso 0.280(7) 1 calc R U P B 2
C17 C 0.5515(15) 0.8939(4) 0.3387(6) 0.108(2) Uani 0.720(7) 1 d D U P B 1
C18 C 0.6612(19) 0.8995(4) 0.3865(8) 0.112(2) Uani 0.720(7) 1 d D U P B 1
H18 H 0.665496 0.892242 0.424687 0.135 Uiso 0.720(7) 1 calc R U P B 1
C19 C 0.766(2) 0.9201(4) 0.3585(8) 0.115(2) Uani 0.720(7) 1 d D U P B 1
H19 H 0.854961 0.927515 0.382274 0.137 Uiso 0.720(7) 1 calc R U P B 1
C20 C 0.7553(14) 0.9304(5) 0.3024(7) 0.112(2) Uani 0.720(7) 1 d D U P B 1
H20 H 0.824019 0.943940 0.284537 0.134 Uiso 0.720(7) 1 calc R U P B 1
C21 C 0.0340(11) 0.8379(3) 0.3669(4) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.113232 0.842469 0.397070 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0431(13) 0.8532(3) 0.3130(5) 0.073(3) Uani 1 1 d . . . . .
C23 C -0.1846(16) 0.8271(3) 0.2792(5) 0.092(3) Uani 1 1 d . . . . .
H23 H -0.265034 0.822836 0.249348 0.111 Uiso 1 1 calc R U . . .
C24 C -0.1926(12) 0.8117(3) 0.3321(5) 0.080(3) Uani 1 1 d . . . . .
H24 H -0.276949 0.797108 0.336651 0.096 Uiso 1 1 calc R U . . .
C25 C 0.1751(13) 0.8753(3) 0.2998(5) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.143976 0.891733 0.266156 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2704(16) 0.8983(3) 0.3481(6) 0.106(4) Uani 1 1 d D . . . .
H26 H 0.238099 0.888344 0.383049 0.128 Uiso 0.453(8) 1 calc R U P C 1
H26A H 0.236823 0.894231 0.385170 0.128 Uiso 0.547(8) 1 calc R U P C 2
C27 C 0.293(3) 0.9381(3) 0.3597(8) 0.161(3) Uani 0.453(8) 1 d D U P C 1
C28 C 0.345(3) 0.9618(6) 0.4053(7) 0.163(3) Uani 0.453(8) 1 d D U P C 1
H28 H 0.371076 0.953588 0.443246 0.196 Uiso 0.453(8) 1 calc R U P C 1
C29 C 0.355(3) 1.0002(6) 0.3869(8) 0.167(3) Uani 0.453(8) 1 d D U P C 1
H29 H 0.388210 1.020479 0.411566 0.201 Uiso 0.453(8) 1 calc R U P C 1
C30 C 0.311(3) 1.0043(5) 0.3291(9) 0.167(3) Uani 0.453(8) 1 d D U P C 1
H30 H 0.310376 1.027679 0.310089 0.200 Uiso 0.453(8) 1 calc R U P C 1
C31 C 0.9099(10) 0.7168(3) 0.5594(4) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.946089 0.703128 0.530624 0.082 Uiso 1 1 calc R U . . .
C32 C 0.8842(11) 0.6976(3) 0.6094(5) 0.070(3) Uani 1 1 d . . . . .
C33 C 0.8074(15) 0.7535(4) 0.6435(5) 0.107(4) Uani 1 1 d . U . . .
H33 H 0.766245 0.767039 0.671247 0.129 Uiso 1 1 calc R U . . .
C34 C 0.8306(14) 0.7727(3) 0.5954(5) 0.090(3) Uani 1 1 d . . . . .
H34 H 0.809505 0.798846 0.592295 0.108 Uiso 1 1 calc R U . . .
C35 C 0.8981(13) 0.6549(3) 0.6168(5) 0.084(3) Uani 1 1 d . . . . .
H35 H 0.969790 0.649373 0.652027 0.101 Uiso 1 1 calc R U . . .
C36 C 0.9329(12) 0.6285(3) 0.5687(4) 0.088(3) Uani 1 1 d D . . . .
H36 H 0.902046 0.641567 0.531774 0.105 Uiso 0.696(8) 1 calc R U P D 1
H36A H 0.908111 0.641133 0.531150 0.105 Uiso 0.304(8) 1 calc R U P D 2
C37 C 1.0804(13) 0.6111(5) 0.5687(6) 0.119(2) Uani 0.696(8) 1 d D U P D 1
C38 C 1.147(2) 0.6027(5) 0.5222(9) 0.125(2) Uani 0.696(8) 1 d D U P D 1
H38 H 1.105475 0.607811 0.484124 0.150 Uiso 0.696(8) 1 calc R U P D 1
C39 C 1.290(2) 0.5849(5) 0.5406(8) 0.127(2) Uani 0.696(8) 1 d D U P D 1
H39 H 1.350340 0.577223 0.514258 0.152 Uiso 0.696(8) 1 calc R U P D 1
C40 C 1.3343(15) 0.5794(5) 0.5980(7) 0.125(2) Uani 0.696(8) 1 d D U P D 1
H40 H 1.424630 0.568153 0.615634 0.150 Uiso 0.696(8) 1 calc R U P D 1
C41 C 0.307(3) 0.6306(5) 0.3737(9) 0.082(3) Uani 0.629(13) 1 d D U P E 1
C42 C 0.380(3) 0.5947(6) 0.3576(10) 0.079(4) Uani 0.629(13) 1 d D U P E 1
C43 C 0.317(2) 0.5765(6) 0.3045(8) 0.085(5) Uani 0.629(13) 1 d D U P E 1
C44 C 0.366(2) 0.5420(5) 0.2857(7) 0.080(5) Uani 0.629(13) 1 d D U P E 1
C45 C 0.452(3) 0.5217(4) 0.3211(10) 0.105(6) Uani 0.629(13) 1 d D U P E 1
C46 C 0.535(3) 0.5363(8) 0.3755(11) 0.127(6) Uani 0.629(13) 1 d D U P E 1
C47 C 0.489(2) 0.5739(6) 0.3904(8) 0.085(5) Uani 0.629(13) 1 d D U P E 1
C48 C 0.75(3) 0.7142(13) 0.403(2) 0.053(3) Uani 0.137(7) 1 d D . P E 1
C49 C 0.741(3) 0.6799(11) 0.3620(16) 0.057(2) Uani 0.137(7) 1 d DG . P E 1
C54 C 0.747(3) 0.6419(13) 0.3805(13) 0.073(3) Uani 0.137(7) 1 d DG . P E 1
C53 C 0.779(3) 0.6129(10) 0.3439(19) 0.098(4) Uani 0.137(7) 1 d DG . P E 1
C52 C 0.805(5) 0.6217(11) 0.2889(18) 0.116(6) Uani 0.137(7) 1 d DG . P E 1
C51 C 0.799(6) 0.6597(12) 0.2704(14) 0.093(4) Uani 0.137(7) 1 d DG . P E 1
C50 C 0.767(4) 0.6887(10) 0.3070(17) 0.076(3) Uani 0.137(7) 1 d DG . P E 1
C55 C 0.2869(10) 0.7829(2) 0.4970(4) 0.049(2) Uani 1 1 d . . . . .
C56 C 0.3062(16) 0.8144(4) 0.5408(5) 0.054(3) Uani 0.856(8) 1 d . . P F 1
C57 C 0.2710(14) 0.8100(3) 0.5948(5) 0.067(3) Uani 0.856(8) 1 d D . P F 1
C58 C 0.2918(17) 0.8389(4) 0.6347(4) 0.085(4) Uani 0.856(8) 1 d D . P F 1
C59 C 0.3441(18) 0.8734(3) 0.6212(6) 0.092(5) Uani 0.856(8) 1 d D . P F 1
C60 C 0.382(2) 0.8791(3) 0.5663(7) 0.083(4) Uani 0.856(8) 1 d D . P F 1
C61 C 0.360(2) 0.8491(4) 0.5281(4) 0.060(3) Uani 0.856(8) 1 d D . P F 1
C62 C -0.1208(14) 0.8660(2) 0.5331(5) 0.081(3) Uani 1 1 d D . . . .
F16 F -0.1274(17) 0.8676(3) 0.6571(6) 0.138(3) Uani 0.558(5) 1 d D U P G 1
F17 F -0.0282(18) 0.9287(4) 0.7228(5) 0.164(3) Uani 0.558(5) 1 d D U P G 1
F18 F 0.0755(19) 0.9917(3) 0.6736(5) 0.168(3) Uani 0.558(5) 1 d D U P G 1
F19 F 0.1110(19) 0.9910(3) 0.5617(5) 0.169(4) Uani 0.558(5) 1 d D U P G 1
F20 F 0.0200(19) 0.9295(4) 0.4957(5) 0.136(3) Uani 0.558(5) 1 d D U P G 1
C63 C -0.059(2) 0.8977(4) 0.5741(5) 0.126(2) Uani 0.558(5) 1 d DG U P G 1
C68 C -0.003(2) 0.9298(4) 0.5497(4) 0.132(2) Uani 0.558(5) 1 d DG U P G 1
C67 C 0.044(2) 0.9616(3) 0.5836(5) 0.141(2) Uani 0.558(5) 1 d DG U P G 1
C66 C 0.036(3) 0.9612(3) 0.6420(5) 0.143(2) Uani 0.558(5) 1 d DG U P G 1
C65 C -0.020(3) 0.9290(4) 0.6664(4) 0.142(2) Uani 0.558(5) 1 d DG U P G 1
C64 C -0.068(3) 0.8973(3) 0.6325(6) 0.134(2) Uani 0.558(5) 1 d DG U P G 1
F16A F -0.123(2) 0.8958(6) 0.6395(9) 0.138(3) Uani 0.442(5) 1 d . U P G 2
F17A F 0.003(3) 0.9566(6) 0.6877(10) 0.164(3) Uani 0.442(5) 1 d . U P G 2
F18A F 0.159(2) 1.0016(5) 0.6228(10) 0.168(3) Uani 0.442(5) 1 d . U P G 2
F19A F 0.197(3) 0.9802(6) 0.5109(10) 0.169(4) Uani 0.442(5) 1 d . U P G 2
F20A F 0.069(2) 0.9150(5) 0.4677(9) 0.136(3) Uani 0.442(5) 1 d . U P G 2
C67A C 0.117(3) 0.9580(6) 0.5454(11) 0.141(2) Uani 0.442(5) 1 d G U P G 2
C66A C 0.097(3) 0.9702(5) 0.5998(12) 0.143(2) Uani 0.442(5) 1 d G U P G 2
C65A C 0.009(3) 0.9488(7) 0.6313(9) 0.142(2) Uani 0.442(5) 1 d G U P G 2
C64A C -0.060(3) 0.9151(7) 0.6084(11) 0.134(2) Uani 0.442(5) 1 d G U P G 2
C63A C -0.040(3) 0.9029(5) 0.5540(12) 0.126(2) Uani 0.442(5) 1 d DG U P G 2
C68A C 0.049(3) 0.9243(7) 0.5225(9) 0.132(2) Uani 0.442(5) 1 d G U P G 2
C7A C 0.840(5) 0.5623(5) 0.5930(10) 0.139(2) Uani 0.330(8) 1 d D U P A 2
C8A C 0.862(4) 0.5314(8) 0.5591(9) 0.146(2) Uani 0.330(8) 1 d D U P A 2
H8A H 0.850395 0.532575 0.519199 0.175 Uiso 0.330(8) 1 calc R U P A 2
C9A C 0.905(5) 0.4975(6) 0.5909(11) 0.144(3) Uani 0.330(8) 1 d D U P A 2
H9AA H 0.923906 0.474293 0.574026 0.173 Uiso 0.330(8) 1 calc R U P A 2
C10A C 0.916(5) 0.5026(5) 0.6491(10) 0.142(2) Uani 0.330(8) 1 d D U P A 2
H10C H 0.942935 0.483438 0.676429 0.171 Uiso 0.330(8) 1 calc R U P A 2
S1A S 0.874(2) 0.5481(4) 0.6646(8) 0.1534(18) Uani 0.330(8) 1 d D U P A 2
S4A S 1.1639(18) 0.5950(5) 0.5220(7) 0.1278(15) Uani 0.304(8) 1 d D U P D 2
C38A C 1.179(3) 0.6067(11) 0.6293(9) 0.125(2) Uani 0.304(8) 1 d D U P D 2
H38A H 1.160153 0.614487 0.665182 0.150 Uiso 0.304(8) 1 calc R U P D 2
C39A C 1.306(4) 0.5849(10) 0.6205(13) 0.127(2) Uani 0.304(8) 1 d D U P D 2
H39A H 1.379337 0.576948 0.651008 0.152 Uiso 0.304(8) 1 calc R U P D 2
C40A C 1.315(3) 0.5760(10) 0.5648(12) 0.125(2) Uani 0.304(8) 1 d D U P D 2
H40A H 1.392400 0.561874 0.552548 0.150 Uiso 0.304(8) 1 calc R U P D 2
C37A C 1.087(2) 0.6148(10) 0.5781(11) 0.119(2) Uani 0.304(8) 1 d D U P D 2
C28A C 0.229(3) 0.9596(6) 0.2799(7) 0.163(3) Uani 0.547(8) 1 d D U P C 2
H28A H 0.180459 0.949296 0.245191 0.196 Uiso 0.547(8) 1 calc R U P C 2
C27A C 0.265(3) 0.9388(3) 0.3316(8) 0.161(3) Uani 0.547(8) 1 d D U P C 2
S3A S 0.3535(14) 0.9705(2) 0.3840(5) 0.173(2) Uani 0.547(8) 1 d D U P C 2
C30A C 0.345(3) 1.0089(6) 0.3417(11) 0.167(3) Uani 0.547(8) 1 d D U P C 2
H30A H 0.381913 1.033237 0.352926 0.200 Uiso 0.547(8) 1 calc R U P C 2
C29A C 0.276(3) 0.9986(7) 0.2880(14) 0.167(3) Uani 0.547(8) 1 d D U P C 2
H29A H 0.260682 1.016243 0.257916 0.201 Uiso 0.547(8) 1 calc R U P C 2
C17A C 0.549(2) 0.8902(11) 0.3262(10) 0.108(2) Uani 0.280(7) 1 d D U P B 2
C18A C 0.568(3) 0.9050(11) 0.2740(9) 0.112(2) Uani 0.280(7) 1 d D U P B 2
H18A H 0.499179 0.901968 0.239992 0.135 Uiso 0.280(7) 1 calc R U P B 2
C19A C 0.705(4) 0.9255(11) 0.279(2) 0.115(2) Uani 0.280(7) 1 d D U P B 2
H19A H 0.735280 0.937422 0.247246 0.137 Uiso 0.280(7) 1 calc R U P B 2
C20A C 0.793(5) 0.9271(10) 0.3322(16) 0.112(2) Uani 0.280(7) 1 d D U P B 2
H20A H 0.885584 0.939555 0.341539 0.134 Uiso 0.280(7) 1 calc R U P B 2
S2A S 0.7033(17) 0.9028(4) 0.3778(7) 0.1140(14) Uani 0.280(7) 1 d D U P B 2
O2A O 0.411(4) 0.6529(4) 0.3976(12) 0.062(4) Uani 0.371(13) 1 d D . P E 2
C41A C 0.322(4) 0.6304(6) 0.3704(9) 0.082(3) Uani 0.371(13) 1 d D . P E 2
O1A O 0.183(4) 0.6401(12) 0.3548(16) 0.101(6) Uani 0.371(13) 1 d D . P E 2
C42A C 0.364(4) 0.5911(7) 0.3533(13) 0.079(4) Uani 0.371(13) 1 d DG . P E 2
C47A C 0.437(4) 0.5693(9) 0.3991(8) 0.085(5) Uani 0.371(13) 1 d DG . P E 2
C46A C 0.515(4) 0.5362(9) 0.3886(10) 0.127(6) Uani 0.371(13) 1 d DG . P E 2
C45A C 0.520(3) 0.5250(7) 0.3323(12) 0.105(6) Uani 0.371(13) 1 d DG . P E 2
C44A C 0.447(3) 0.5468(7) 0.2865(8) 0.080(5) Uani 0.371(13) 1 d DG . P E 2
C43A C 0.369(3) 0.5799(8) 0.2970(10) 0.085(5) Uani 0.371(13) 1 d DG . P E 2
F1A F 0.284(3) 0.6021(10) 0.2589(15) 0.124(6) Uani 0.371(13) 1 d D . P E 2
F2A F 0.413(4) 0.5346(10) 0.2322(10) 0.157(6) Uani 0.371(13) 1 d D . P E 2
F3A F 0.596(3) 0.4947(7) 0.3161(16) 0.159(6) Uani 0.371(13) 1 d D . P E 2
F4A F 0.564(4) 0.5093(9) 0.4270(13) 0.165(7) Uani 0.371(13) 1 d D . P E 2
F5A F 0.479(4) 0.5814(13) 0.4529(11) 0.129(6) Uani 0.371(13) 1 d D . P E 2
O3A O 0.6323(16) 0.7232(5) 0.4305(4) 0.067(3) Uani 0.863(7) 1 d D . P E 2
C48A C 0.739(4) 0.7175(3) 0.4061(4) 0.053(3) Uani 0.863(7) 1 d D . P E 2
O4A O 0.8648(18) 0.7344(7) 0.4136(7) 0.060(4) Uani 0.863(7) 1 d D . P E 2
F6A F 0.6313(11) 0.72916(19) 0.2862(3) 0.111(3) Uani 0.863(7) 1 d D . P E 2
C49A C 0.7275(9) 0.6860(2) 0.3595(3) 0.057(2) Uani 0.863(7) 1 d DG . P E 2
C54A C 0.7729(9) 0.6490(2) 0.3764(3) 0.073(3) Uani 0.863(7) 1 d DG . P E 2
C53A C 0.7627(10) 0.61975(17) 0.3358(4) 0.098(4) Uani 0.863(7) 1 d DG . P E 2
C52A C 0.7070(11) 0.6275(2) 0.2782(4) 0.116(6) Uani 0.863(7) 1 d DG . P E 2
C51A C 0.6615(11) 0.6645(3) 0.2613(2) 0.093(4) Uani 0.863(7) 1 d DG . P E 2
C50A C 0.6718(9) 0.69374(18) 0.3019(3) 0.076(3) Uani 0.863(7) 1 d DG . P E 2
F10A F 0.8207(10) 0.6399(2) 0.4300(3) 0.106(3) Uani 0.863(7) 1 d D . P E 2
F7A F 0.6074(14) 0.6739(3) 0.2068(3) 0.159(4) Uani 0.863(7) 1 d D . P E 2
F8A F 0.6925(17) 0.6002(3) 0.2383(4) 0.185(6) Uani 0.863(7) 1 d D . P E 2
F9A F 0.8070(13) 0.5848(2) 0.3531(8) 0.154(4) Uani 0.863(7) 1 d D . P E 2
C61A C 0.362(14) 0.854(2) 0.5306(17) 0.060(3) Uani 0.144(8) 1 d DG . P F 2
C60A C 0.412(12) 0.8803(12) 0.575(3) 0.083(4) Uani 0.144(8) 1 d DG . P F 2
C59A C 0.440(8) 0.8679(13) 0.631(2) 0.092(5) Uani 0.144(8) 1 d DG . P F 2
C58A C 0.417(7) 0.8297(15) 0.6444(13) 0.085(4) Uani 0.144(8) 1 d DG . P F 2
C57A C 0.367(8) 0.8038(9) 0.600(2) 0.067(3) Uani 0.144(8) 1 d DG . P F 2
C56A C 0.340(11) 0.8161(17) 0.5436(19) 0.054(3) Uani 0.144(8) 1 d G . P F 2
F11A F 0.343(7) 0.7684(10) 0.6177(18) 0.094(3) Uani 0.144(8) 1 d D . P F 2
F15A F 0.319(6) 0.8624(17) 0.4749(15) 0.078(2) Uani 0.144(8) 1 d D . P F 2
F14A F 0.415(13) 0.9183(11) 0.571(4) 0.113(3) Uani 0.144(8) 1 d D . P F 2
F13A F 0.509(8) 0.8903(15) 0.673(2) 0.139(4) Uani 0.144(8) 1 d D . P F 2
F12A F 0.394(10) 0.8210(16) 0.6974(16) 0.134(4) Uani 0.144(8) 1 d D . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.239(7) . ?
Cd1 O3 2.32(11) . ?
Cd1 O6 2.314(5) . ?
Cd1 O9 2.267(6) . ?
Cd1 N1 2.366(8) . ?
Cd1 N3 2.363(7) . ?
Cd1 O2A 2.236(10) . ?
Cd1 O3A 2.332(15) . ?
Cd2 O4 2.31(18) 1_455 ?
Cd2 O5 2.299(6) . ?
Cd2 O7 2.235(6) . ?
Cd2 O10 2.282(5) . ?
Cd2 N5 2.353(7) . ?
Cd2 N7 2.379(7) 1_455 ?
Cd2 O4A 2.29(3) 1_455 ?
S1 C7 1.711(9) . ?
S1 C10 1.673(9) . ?
S2 C17 1.728(9) . ?
S2 C20 1.682(9) . ?
S3 C27 1.722(10) . ?
S3 C30 1.675(10) . ?
S4 C37 1.731(9) . ?
S4 C40 1.683(9) . ?
F1 C43 1.334(10) . ?
F2 C44 1.349(9) . ?
F3 C45 1.356(9) . ?
F4 C46 1.346(10) . ?
F5 C47 1.343(9) . ?
F6 C50 1.339(10) . ?
F7 C51 1.339(10) . ?
F8 C52 1.342(10) . ?
F8 F17 1.61(4) 4_675 ?
F9 C53 1.340(7) . ?
F10 C54 1.338(7) . ?
F11 C57 1.348(8) . ?
F12 C58 1.338(8) . ?
F13 C59 1.343(8) . ?
F14 C60 1.340(9) . ?
F15 C61 1.351(9) . ?
O1 C41 1.216(19) . ?
O2 C41 1.31(2) . ?
O3 C48 1.3(2) . ?
O4 C48 1.2(2) . ?
O5 C55 1.241(9) . ?
O6 C55 1.238(9) . ?
O7 C62 1.239(12) . ?
O8 C62 1.237(12) . ?
O9 H9A 0.9904 . ?
O9 H9B 1.0091 . ?
O10 H10A 0.8760 . ?
O10 H10B 0.8512 . ?
N1 C1 1.320(11) . ?
N1 C4 1.328(13) . ?
N2 C2 1.295(13) . ?
N2 C3 1.326(15) . ?
N3 C11 1.353(10) . ?
N3 C14 1.333(11) . ?
N4 C12 1.336(12) . ?
N4 C13 1.333(12) . ?
N5 C21 1.328(11) . ?
N5 C24 1.331(12) . ?
N6 C22 1.343(13) . ?
N6 C23 1.305(14) . ?
N7 C31 1.356(10) . ?
N7 C34 1.330(11) . ?
N8 C32 1.341(13) . ?
N8 C33 1.331(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.466(14) . ?
C2 C5 1.471(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.342(15) . ?
C4 H4 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.526(14) . ?
C5 C35 1.562(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.451(9) . ?
C6 C36 1.588(14) . ?
C6 C7A 1.438(10) . ?
C7 C8 1.371(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.425(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.373(12) . ?
C12 C15 1.491(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.550(13) . ?
C15 C25 1.570(14) . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 C17 1.441(9) . ?
C16 C26 1.589(15) . ?
C16 C17A 1.446(10) . ?
C17 C18 1.378(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.423(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.358(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.393(13) . ?
C22 C25 1.484(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.528(15) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 C27 1.424(10) . ?
C26 C27A 1.464(10) . ?
C27 C28 1.371(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.417(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.360(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.405(13) . ?
C32 C35 1.501(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(14) . ?
C34 H34 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.531(13) . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 C37 1.450(9) . ?
C36 C37A 1.442(10) . ?
C37 C38 1.364(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.416(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.359(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.488(10) . ?
C42 C43 1.43(2) . ?
C42 C47 1.35(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.25(2) . ?
C45 C46 1.46(3) . ?
C46 C47 1.43(3) . ?
C48 C49 1.53(2) . ?
C49 C54 1.3900 . ?
C49 C50 1.3900 . ?
C54 C53 1.3900 . ?
C53 C52 1.3900 . ?
C52 C51 1.3900 . ?
C51 C50 1.3900 . ?
C55 C56 1.496(14) . ?
C55 C56A 1.61(4) . ?
C56 C57 1.370(15) . ?
C56 C61 1.354(13) . ?
C57 C58 1.367(14) . ?
C58 C59 1.348(16) . ?
C59 C60 1.403(18) . ?
C60 C61 1.371(14) . ?
C62 C63 1.509(8) . ?
C62 C63A 1.518(9) . ?
F16 C64 1.341(9) . ?
F17 C65 1.342(9) . ?
F18 C66 1.312(6) . ?
F19 C67 1.333(9) . ?
F20 C68 1.323(9) . ?
C63 C68 1.3900 . ?
C63 C64 1.3900 . ?
C68 C67 1.3900 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
F16A C64A 1.21(2) . ?
F17A C65A 1.37(2) . ?
F18A C66A 1.30(2) . ?
F19A C67A 1.40(2) . ?
F20A C68A 1.37(2) . ?
C67A C66A 1.3900 . ?
C67A C68A 1.3900 . ?
C66A C65A 1.3900 . ?
C65A C64A 1.3900 . ?
C64A C63A 1.3900 . ?
C63A C68A 1.3900 . ?
C7A C8A 1.375(10) . ?
C7A S1A 1.736(9) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.414(10) . ?
C9A H9AA 0.9300 . ?
C9A C10A 1.370(10) . ?
C10A H10C 0.9300 . ?
C10A S1A 1.684(9) . ?
S4A C40A 1.682(10) . ?
S4A C37A 1.731(10) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.408(10) . ?
C38A C37A 1.370(10) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.365(10) . ?
C40A H40A 0.9300 . ?
C28A H28A 0.9300 . ?
C28A C27A 1.408(10) . ?
C28A C29A 1.430(10) . ?
C27A S3A 1.743(10) . ?
S3A C30A 1.664(10) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.360(10) . ?
C29A H29A 0.9300 . ?
C17A C18A 1.369(10) . ?
C17A S2A 1.739(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.411(11) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.364(11) . ?
C20A H20A 0.9300 . ?
C20A S2A 1.672(10) . ?
O2A C41A 1.219(11) . ?
C41A O1A 1.286(11) . ?
C41A C42A 1.493(10) . ?
C42A C47A 1.3900 . ?
C42A C43A 1.3900 . ?
C47A C46A 1.3900 . ?
C47A F5A 1.330(10) . ?
C46A C45A 1.3900 . ?
C46A F4A 1.327(10) . ?
C45A C44A 1.3900 . ?
C45A F3A 1.344(10) . ?
C44A C43A 1.3900 . ?
C44A F2A 1.335(10) . ?
C43A F1A 1.324(10) . ?
O3A C48A 1.21(3) . ?
C48A O4A 1.26(3) . ?
C48A C49A 1.544(10) . ?
F6A C50A 1.322(7) . ?
C49A C54A 1.3900 . ?
C49A C50A 1.3900 . ?
C54A C53A 1.3900 . ?
C54A F10A 1.302(7) . ?
C53A C52A 1.3900 . ?
C53A F9A 1.324(7) . ?
C52A C51A 1.3900 . ?
C52A F8A 1.329(7) . ?
C51A C50A 1.3900 . ?
C51A F7A 1.335(7) . ?
C61A C60A 1.3900 . ?
C61A C56A 1.3900 . ?
C61A F15A 1.333(10) . ?
C60A C59A 1.3900 . ?
C60A F14A 1.329(11) . ?
C59A C58A 1.3900 . ?
C59A F13A 1.329(11) . ?
C58A C57A 1.3900 . ?
C58A F12A 1.333(10) . ?
C57A C56A 1.3900 . ?
C57A F11A 1.327(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 83(3) . . ?
O2 Cd1 O6 167.2(6) . . ?
O2 Cd1 O9 87.9(6) . . ?
O2 Cd1 N1 98.4(4) . . ?
O2 Cd1 N3 90.6(4) . . ?
O3 Cd1 N1 100(2) . . ?
O3 Cd1 N3 78(2) . . ?
O6 Cd1 O3 85(3) . . ?
O6 Cd1 N1 81.9(2) . . ?
O6 Cd1 N3 88.7(2) . . ?
O6 Cd1 O3A 80.9(4) . . ?
O9 Cd1 O3 168(2) . . ?
O9 Cd1 O6 104.9(2) . . ?
O9 Cd1 N1 88.4(3) . . ?
O9 Cd1 N3 94.4(3) . . ?
O9 Cd1 O3A 173.2(4) . . ?
N3 Cd1 N1 170.7(3) . . ?
O2A Cd1 O6 163.3(9) . . ?
O2A Cd1 O9 86.1(10) . . ?
O2A Cd1 N1 85.9(8) . . ?
O2A Cd1 N3 103.2(8) . . ?
O2A Cd1 O3A 87.5(11) . . ?
O3A Cd1 N1 88.8(3) . . ?
O3A Cd1 N3 89.3(3) . . ?
O4 Cd2 N5 91(3) 1_455 . ?
O4 Cd2 N7 82(3) 1_455 1_455 ?
O5 Cd2 O4 83(3) . 1_455 ?
O5 Cd2 N5 90.4(3) . . ?
O5 Cd2 N7 89.4(3) . 1_455 ?
O7 Cd2 O4 171(3) . 1_455 ?
O7 Cd2 O5 89.5(2) . . ?
O7 Cd2 O10 90.4(2) . . ?
O7 Cd2 N5 93.6(3) . . ?
O7 Cd2 N7 93.1(3) . 1_455 ?
O7 Cd2 O4A 172.5(4) . 1_455 ?
O10 Cd2 O4 97(3) . 1_455 ?
O10 Cd2 O5 178.0(2) . . ?
O10 Cd2 N5 87.6(2) . . ?
O10 Cd2 N7 92.6(2) . 1_455 ?
O10 Cd2 O4A 95.7(4) . 1_455 ?
N5 Cd2 N7 173.3(2) . 1_455 ?
O4A Cd2 O5 84.2(4) 1_455 . ?
O4A Cd2 N5 82.4(4) 1_455 . ?
C10 S1 C7 95.9(6) . . ?
C20 S2 C17 93.5(8) . . ?
C30 S3 C27 91.3(6) . . ?
C40 S4 C37 94.9(6) . . ?
C52 F8 F17 163(6) . 4_675 ?
C41 O2 Cd1 122.4(12) . . ?
C48 O3 Cd1 149(8) . . ?
C48 O4 Cd2 128(10) . 1_655 ?
C55 O5 Cd2 144.7(5) . . ?
C55 O6 Cd1 118.6(5) . . ?
C62 O7 Cd2 124.5(6) . . ?
Cd1 O9 H9A 115.3 . . ?
Cd1 O9 H9B 117.1 . . ?
H9A O9 H9B 96.3 . . ?
Cd2 O10 H10A 110.2 . . ?
Cd2 O10 H10B 111.8 . . ?
H10A O10 H10B 104.7 . . ?
C1 N1 Cd1 123.2(7) . . ?
C1 N1 C4 118.0(10) . . ?
C4 N1 Cd1 118.6(7) . . ?
C2 N2 C3 118.3(12) . . ?
C11 N3 Cd1 123.6(6) . . ?
C14 N3 Cd1 120.9(6) . . ?
C14 N3 C11 115.4(8) . . ?
C13 N4 C12 116.8(9) . . ?
C21 N5 Cd2 123.2(6) . . ?
C21 N5 C24 115.4(8) . . ?
C24 N5 Cd2 121.4(7) . . ?
C23 N6 C22 116.3(10) . . ?
C31 N7 Cd2 123.9(6) . 1_655 ?
C34 N7 Cd2 119.3(6) . 1_655 ?
C34 N7 C31 116.6(9) . . ?
C33 N8 C32 115.4(10) . . ?
N1 C1 H1 120.4 . . ?
N1 C1 C2 119.2(10) . . ?
C2 C1 H1 120.4 . . ?
N2 C2 C1 119.8(10) . . ?
N2 C2 C5 121.6(12) . . ?
C1 C2 C5 118.4(11) . . ?
N2 C3 H3 118.7 . . ?
N2 C3 C4 122.6(12) . . ?
C4 C3 H3 118.7 . . ?
N1 C4 C3 121.8(12) . . ?
N1 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C2 C5 H5 109.3 . . ?
C2 C5 C6 120.4(10) . . ?
C2 C5 C35 117.3(8) . . ?
C6 C5 H5 109.3 . . ?
C6 C5 C35 89.8(9) . . ?
C35 C5 H5 109.3 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 106.8 . . ?
C5 C6 C36 89.4(8) . . ?
C7 C6 C5 116.5(10) . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 C36 118.0(12) . . ?
C36 C6 H6A 110.5 . . ?
C36 C6 H6B 106.8 . . ?
C7A C6 C5 129.8(14) . . ?
C7A C6 H6B 106.8 . . ?
C7A C6 C36 114.7(19) . . ?
C6 C7 S1 118.3(11) . . ?
C8 C7 S1 111.7(7) . . ?
C8 C7 C6 129.9(11) . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.5(9) . . ?
C9 C8 H8 126.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(12) . . ?
C10 C9 H9 119.6 . . ?
S1 C10 H10 127.4 . . ?
C9 C10 S1 105.2(8) . . ?
C9 C10 H10 127.4 . . ?
N3 C11 H11 118.1 . . ?
N3 C11 C12 123.8(9) . . ?
C12 C11 H11 118.1 . . ?
N4 C12 C11 119.8(9) . . ?
N4 C12 C15 115.8(9) . . ?
C11 C12 C15 124.1(9) . . ?
N4 C13 H13 118.4 . . ?
N4 C13 C14 123.2(10) . . ?
C14 C13 H13 118.4 . . ?
N3 C14 C13 120.9(10) . . ?
N3 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C12 C15 H15 109.1 . . ?
C12 C15 C16 120.4(9) . . ?
C12 C15 C25 117.7(8) . . ?
C16 C15 H15 109.1 . . ?
C16 C15 C25 90.0(8) . . ?
C25 C15 H15 109.1 . . ?
C15 C16 H16 108.3 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 C26 89.1(8) . . ?
C17 C16 C15 125.4(10) . . ?
C17 C16 H16 108.3 . . ?
C17 C16 C26 115.4(10) . . ?
C26 C16 H16 108.3 . . ?
C26 C16 H16A 110.8 . . ?
C17A C16 C15 112.8(12) . . ?
C17A C16 H16A 110.8 . . ?
C17A C16 C26 120.5(18) . . ?
C16 C17 S2 120.8(10) . . ?
C18 C17 S2 117.8(10) . . ?
C18 C17 C16 121.3(11) . . ?
C17 C18 H18 131.4 . . ?
C17 C18 C19 97.2(14) . . ?
C19 C18 H18 131.4 . . ?
C18 C19 H19 115.1 . . ?
C20 C19 C18 129.7(17) . . ?
C20 C19 H19 115.1 . . ?
S2 C20 H20 129.2 . . ?
C19 C20 S2 101.7(13) . . ?
C19 C20 H20 129.2 . . ?
N5 C21 H21 118.5 . . ?
N5 C21 C22 122.9(10) . . ?
C22 C21 H21 118.5 . . ?
N6 C22 C21 120.2(10) . . ?
N6 C22 C25 115.8(10) . . ?
C21 C22 C25 124.0(11) . . ?
N6 C23 H23 118.3 . . ?
N6 C23 C24 123.4(12) . . ?
C24 C23 H23 118.3 . . ?
N5 C24 C23 121.8(10) . . ?
N5 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C15 C25 H25 110.1 . . ?
C22 C25 C15 115.7(8) . . ?
C22 C25 H25 110.1 . . ?
C22 C25 C26 118.7(9) . . ?
C26 C25 C15 90.6(8) . . ?
C26 C25 H25 110.1 . . ?
C16 C26 H26 103.6 . . ?
C16 C26 H26A 111.9 . . ?
C25 C26 C16 90.1(8) . . ?
C25 C26 H26 103.6 . . ?
C25 C26 H26A 111.9 . . ?
C27 C26 C16 118.0(15) . . ?
C27 C26 C25 134.2(13) . . ?
C27 C26 H26 103.6 . . ?
C27A C26 C16 120.5(14) . . ?
C27A C26 C25 108.5(11) . . ?
C27A C26 H26A 111.9 . . ?
C26 C27 S3 108.7(12) . . ?
C28 C27 S3 112.0(9) . . ?
C28 C27 C26 139.0(15) . . ?
C27 C28 H28 124.5 . . ?
C27 C28 C29 111.1(8) . . ?
C29 C28 H28 124.5 . . ?
C28 C29 H29 123.8 . . ?
C30 C29 C28 112.4(7) . . ?
C30 C29 H29 123.8 . . ?
S3 C30 H30 123.4 . . ?
C29 C30 S3 113.2(8) . . ?
C29 C30 H30 123.4 . . ?
N7 C31 H31 119.6 . . ?
N7 C31 C32 120.8(9) . . ?
C32 C31 H31 119.6 . . ?
N8 C32 C31 121.4(9) . . ?
N8 C32 C35 115.4(9) . . ?
C31 C32 C35 123.1(10) . . ?
N8 C33 H33 118.0 . . ?
N8 C33 C34 124.0(11) . . ?
C34 C33 H33 118.0 . . ?
N7 C34 C33 121.4(10) . . ?
N7 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C5 C35 H35 108.9 . . ?
C32 C35 C5 116.3(9) . . ?
C32 C35 H35 108.9 . . ?
C32 C35 C36 122.3(9) . . ?
C36 C35 C5 90.1(8) . . ?
C36 C35 H35 108.9 . . ?
C6 C36 H36 108.4 . . ?
C6 C36 H36A 110.7 . . ?
C35 C36 C6 88.7(8) . . ?
C35 C36 H36 108.4 . . ?
C35 C36 H36A 110.7 . . ?
C37 C36 C6 118.1(11) . . ?
C37 C36 C35 123.2(11) . . ?
C37 C36 H36 108.4 . . ?
C37A C36 C6 121.0(18) . . ?
C37A C36 C35 113.1(12) . . ?
C37A C36 H36A 110.7 . . ?
C36 C37 S4 122.3(11) . . ?
C38 C37 S4 110.1(11) . . ?
C38 C37 C36 127.6(12) . . ?
C37 C38 H38 125.1 . . ?
C37 C38 C39 109.9(18) . . ?
C39 C38 H38 125.1 . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.8(18) . . ?
C40 C39 H39 121.1 . . ?
S4 C40 H40 126.3 . . ?
C39 C40 S4 107.3(11) . . ?
C39 C40 H40 126.3 . . ?
O1 C41 O2 130.0(19) . . ?
O1 C41 C42 119(2) . . ?
O2 C41 C42 110.7(18) . . ?
C43 C42 C41 118(2) . . ?
C47 C42 C41 128(2) . . ?
C47 C42 C43 113.8(13) . . ?
F1 C43 C42 122(2) . . ?
F1 C43 C44 113.2(19) . . ?
C44 C43 C42 124.5(15) . . ?
F2 C44 C43 123.6(18) . . ?
C45 C44 F2 117.7(18) . . ?
C45 C44 C43 118.2(14) . . ?
F3 C45 C46 113.2(19) . . ?
C44 C45 F3 122(2) . . ?
C44 C45 C46 123.4(14) . . ?
F4 C46 C45 130(2) . . ?
F4 C46 C47 116(2) . . ?
C47 C46 C45 114.3(15) . . ?
F5 C47 C42 118(2) . . ?
F5 C47 C46 117(2) . . ?
C42 C47 C46 124.0(15) . . ?
O3 C48 C49 113(10) . . ?
O4 C48 O3 123(9) . . ?
O4 C48 C49 124(10) . . ?
C54 C49 C48 123(3) . . ?
C54 C49 C50 120.0 . . ?
C50 C49 C48 115(4) . . ?
F10 C54 C49 113(4) . . ?
F10 C54 C53 127(4) . . ?
C49 C54 C53 120.0 . . ?
F9 C53 C54 131(6) . . ?
F9 C53 C52 109(6) . . ?
C52 C53 C54 120.0 . . ?
F8 C52 C53 118(4) . . ?
F8 C52 C51 121(4) . . ?
C53 C52 C51 120.0 . . ?
F7 C51 C52 122(4) . . ?
F7 C51 C50 116(4) . . ?
C52 C51 C50 120.0 . . ?
F6 C50 C49 125(4) . . ?
F6 C50 C51 115(4) . . ?
C51 C50 C49 120.0 . . ?
O5 C55 C56 117.1(9) . . ?
O5 C55 C56A 127(4) . . ?
O6 C55 O5 123.9(8) . . ?
O6 C55 C56 119.0(9) . . ?
O6 C55 C56A 109(4) . . ?
C57 C56 C55 122.7(10) . . ?
C61 C56 C55 120.5(11) . . ?
C61 C56 C57 116.8(9) . . ?
F11 C57 C56 119.3(10) . . ?
F11 C57 C58 118.6(10) . . ?
C58 C57 C56 122.0(9) . . ?
F12 C58 C57 120.0(11) . . ?
F12 C58 C59 119.6(11) . . ?
C59 C58 C57 120.4(9) . . ?
F13 C59 C58 122.3(13) . . ?
F13 C59 C60 118.3(12) . . ?
C58 C59 C60 119.3(9) . . ?
F14 C60 C59 120.7(12) . . ?
F14 C60 C61 121.4(13) . . ?
C61 C60 C59 117.9(9) . . ?
F15 C61 C56 120.8(11) . . ?
F15 C61 C60 115.7(11) . . ?
C56 C61 C60 123.5(9) . . ?
O7 C62 O8 127.8(7) . . ?
O7 C62 C63 118.9(13) . . ?
O7 C62 C63A 109.5(14) . . ?
O8 C62 C63 112.2(13) . . ?
O8 C62 C63A 122.2(14) . . ?
C65 F17 F8 132(3) . 4_476 ?
C68 C63 C62 116.3(9) . . ?
C68 C63 C64 120.0 . . ?
C64 C63 C62 123.5(9) . . ?
F20 C68 C63 121.1(9) . . ?
F20 C68 C67 118.5(9) . . ?
C67 C68 C63 120.0 . . ?
F19 C67 C68 120.2(8) . . ?
F19 C67 C66 119.5(8) . . ?
C68 C67 C66 120.0 . . ?
F18 C66 C67 120.0(6) . . ?
F18 C66 C65 120.0(6) . . ?
C67 C66 C65 120.0 . . ?
F17 C65 C66 120.0(7) . . ?
F17 C65 C64 120.0(7) . . ?
C66 C65 C64 120.0 . . ?
F16 C64 C63 121.9(9) . . ?
F16 C64 C65 118.1(9) . . ?
C65 C64 C63 120.0 . . ?
C66A C67A F19A 122(2) . . ?
C66A C67A C68A 120.0 . . ?
C68A C67A F19A 118(2) . . ?
F18A C66A C67A 122(2) . . ?
F18A C66A C65A 118(2) . . ?
C67A C66A C65A 120.0 . . ?
F17A C65A C66A 122(2) . . ?
F17A C65A C64A 117(2) . . ?
C64A C65A C66A 120.0 . . ?
F16A C64A C65A 117(2) . . ?
F16A C64A C63A 122(2) . . ?
C65A C64A C63A 120.0 . . ?
C64A C63A C62 115.5(19) . . ?
C68A C63A C62 124.5(19) . . ?
C68A C63A C64A 120.0 . . ?
F20A C68A C67A 117(2) . . ?
F20A C68A C63A 123(2) . . ?
C63A C68A C67A 120.0 . . ?
C6 C7A S1A 118.3(16) . . ?
C8A C7A C6 132.9(18) . . ?
C8A C7A S1A 108.8(8) . . ?
C7A C8A H8A 123.2 . . ?
C7A C8A C9A 113.5(9) . . ?
C9A C8A H8A 123.2 . . ?
C8A C9A H9AA 123.5 . . ?
C10A C9A C8A 113.0(9) . . ?
C10A C9A H9AA 123.5 . . ?
C9A C10A H10C 124.5 . . ?
C9A C10A S1A 110.9(8) . . ?
S1A C10A H10C 124.5 . . ?
C10A S1A C7A 93.8(5) . . ?
C40A S4A C37A 94.6(7) . . ?
C39A C38A H38A 124.4 . . ?
C37A C38A H38A 124.4 . . ?
C37A C38A C39A 111.1(18) . . ?
C38A C39A H39A 121.8 . . ?
C40A C39A C38A 116(2) . . ?
C40A C39A H39A 121.8 . . ?
S4A C40A H40A 125.8 . . ?
C39A C40A S4A 108.3(16) . . ?
C39A C40A H40A 125.8 . . ?
C36 C37A S4A 120.3(15) . . ?
C38A C37A C36 128(2) . . ?
C38A C37A S4A 109.5(9) . . ?
C27A C28A H28A 124.6 . . ?
C27A C28A C29A 110.7(16) . . ?
C29A C28A H28A 124.6 . . ?
C26 C27A S3A 115.6(11) . . ?
C28A C27A C26 136.0(14) . . ?
C28A C27A S3A 107.3(8) . . ?
C30A S3A C27A 96.8(12) . . ?
S3A C30A H30A 125.9 . . ?
C29A C30A S3A 108(2) . . ?
C29A C30A H30A 125.9 . . ?
C28A C29A H29A 121.5 . . ?
C30A C29A C28A 117(3) . . ?
C30A C29A H29A 121.5 . . ?
C16 C17A S2A 121.3(16) . . ?
C18A C17A C16 129(2) . . ?
C18A C17A S2A 109.2(9) . . ?
C17A C18A H18A 124.6 . . ?
C17A C18A C19A 111(2) . . ?
C19A C18A H18A 124.6 . . ?
C18A C19A H19A 121.6 . . ?
C20A C19A C18A 117(4) . . ?
C20A C19A H19A 121.6 . . ?
C19A C20A H20A 126.0 . . ?
C19A C20A S2A 108(3) . . ?
S2A C20A H20A 126.0 . . ?
C20A S2A C17A 95.0(17) . . ?
C41A O2A Cd1 131(2) . . ?
O2A C41A O1A 120(3) . . ?
O2A C41A C42A 124(3) . . ?
O1A C41A C42A 116(3) . . ?
C47A C42A C41A 113(2) . . ?
C47A C42A C43A 120.0 . . ?
C43A C42A C41A 124.4(19) . . ?
C42A C47A C46A 120.0 . . ?
F5A C47A C42A 126(3) . . ?
F5A C47A C46A 111(3) . . ?
C45A C46A C47A 120.0 . . ?
F4A C46A C47A 126(3) . . ?
F4A C46A C45A 113(3) . . ?
C44A C45A C46A 120.0 . . ?
F3A C45A C46A 126(3) . . ?
F3A C45A C44A 114(3) . . ?
C45A C44A C43A 120.0 . . ?
F2A C44A C45A 125(3) . . ?
F2A C44A C43A 113(3) . . ?
C44A C43A C42A 120.0 . . ?
F1A C43A C42A 112(3) . . ?
F1A C43A C44A 128(3) . . ?
C48A O3A Cd1 145.7(12) . . ?
O3A C48A O4A 127.9(15) . . ?
O3A C48A C49A 120(2) . . ?
O4A C48A C49A 113(2) . . ?
C54A C49A C48A 118.3(6) . . ?
C54A C49A C50A 120.0 . . ?
C50A C49A C48A 121.7(6) . . ?
C49A C54A C53A 120.0 . . ?
F10A C54A C49A 122.4(8) . . ?
F10A C54A C53A 117.5(8) . . ?
C52A C53A C54A 120.0 . . ?
F9A C53A C54A 118.7(10) . . ?
F9A C53A C52A 121.3(10) . . ?
C51A C52A C53A 120.0 . . ?
F8A C52A C53A 121.8(9) . . ?
F8A C52A C51A 118.2(9) . . ?
C52A C51A C50A 120.0 . . ?
F7A C51A C52A 122.9(8) . . ?
F7A C51A C50A 117.1(8) . . ?
F6A C50A C49A 119.4(7) . . ?
F6A C50A C51A 120.5(7) . . ?
C51A C50A C49A 120.0 . . ?
C60A C61A C56A 120.0 . . ?
F15A C61A C60A 127(6) . . ?
F15A C61A C56A 113(6) . . ?
C59A C60A C61A 120.00(8) . . ?
F14A C60A C61A 128(6) . . ?
F14A C60A C59A 111(6) . . ?
C58A C59A C60A 120.00(6) . . ?
F13A C59A C60A 121(5) . . ?
F13A C59A C58A 118(5) . . ?
C59A C58A C57A 120.0 . . ?
F12A C58A C59A 118(5) . . ?
F12A C58A C57A 118(5) . . ?
C58A C57A C56A 120.00(7) . . ?
F11A C57A C58A 115(5) . . ?
F11A C57A C56A 125(5) . . ?
C61A C56A C55 125(4) . . ?
C57A C56A C55 115(4) . . ?
C57A C56A C61A 120.00(7) . . ?

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 C41 O1 25(3) . . . . ?
Cd1 O2 C41 C42 -158.2(15) . . . . ?
Cd1 O3 C48 O4 -133(12) . . . . ?
Cd1 O3 C48 C49 47(12) . . . . ?
Cd1 O6 C55 O5 -11.8(11) . . . . ?
Cd1 O6 C55 C56 167.1(7) . . . . ?
Cd1 O6 C55 C56A 168(2) . . . . ?
Cd1 N1 C1 C2 171.8(6) . . . . ?
Cd1 N1 C4 C3 -172.0(9) . . . . ?
Cd1 N3 C11 C12 -178.4(7) . . . . ?
Cd1 N3 C14 C13 179.0(9) . . . . ?
Cd1 O2A C41A O1A 2(2) . . . . ?
Cd1 O2A C41A C42A -178(2) . . . . ?
Cd1 O3A C48A O4A 166.3(16) . . . . ?
Cd1 O3A C48A C49A -13.7(17) . . . . ?
Cd2 O4 C48 O3 -19(7) 1_655 . . . ?
Cd2 O4 C48 C49 161(7) 1_655 . . . ?
Cd2 O5 C55 O6 -162.0(7) . . . . ?
Cd2 O5 C55 C56 19.2(16) . . . . ?
Cd2 O5 C55 C56A 19(3) . . . . ?
Cd2 O7 C62 O8 2.0(17) . . . . ?
Cd2 O7 C62 C63 168.8(8) . . . . ?
Cd2 O7 C62 C63A -170.1(12) . . . . ?
Cd2 N5 C21 C22 178.4(7) . . . . ?
Cd2 N5 C24 C23 -179.2(8) . . . . ?
Cd2 N7 C31 C32 -175.1(7) 1_655 . . . ?
Cd2 N7 C34 C33 175.7(10) 1_655 . . . ?
S1 C7 C8 C9 0.1(2) . . . . ?
S2 C17 C18 C19 -0.1(2) . . . . ?
S3 C27 C28 C29 0.0(2) . . . . ?
S4 C37 C38 C39 0.0(2) . . . . ?
F1 C43 C44 F2 -3(3) . . . . ?
F1 C43 C44 C45 -174.9(19) . . . . ?
F2 C44 C45 F3 3(3) . . . . ?
F2 C44 C45 C46 171(2) . . . . ?
F3 C45 C46 F4 1(4) . . . . ?
F3 C45 C46 C47 179(2) . . . . ?
F4 C46 C47 F5 -9(3) . . . . ?
F4 C46 C47 C42 178(2) . . . . ?
F7 C51 C50 F6 -19(5) . . . . ?
F7 C51 C50 C49 167(5) . . . . ?
F8 C52 C51 F7 27(6) . . . . ?
F8 C52 C51 C50 -167(5) . . . . ?
F8 F17 C65 C66 154(4) 4_476 . . . ?
F8 F17 C65 C64 -26(4) 4_476 . . . ?
F9 C53 C52 F8 -13(5) . . . . ?
F9 C53 C52 C51 180.00(6) . . . . ?
F10 C54 C53 F9 0.0(2) . . . . ?
F10 C54 C53 C52 180.0(2) . . . . ?
F11 C57 C58 F12 -3.5(19) . . . . ?
F11 C57 C58 C59 179.7(13) . . . . ?
F12 C58 C59 F13 4(2) . . . . ?
F12 C58 C59 C60 -178.7(15) . . . . ?
F13 C59 C60 F14 -1(3) . . . . ?
F13 C59 C60 C61 178.5(13) . . . . ?
F14 C60 C61 F15 -3(2) . . . . ?
F14 C60 C61 C56 178.9(17) . . . . ?
O1 C41 C42 C43 58(3) . . . . ?
O1 C41 C42 C47 -113(3) . . . . ?
O2 C41 C42 C43 -120(2) . . . . ?
O2 C41 C42 C47 69(3) . . . . ?
O3 C48 C49 C54 -92(7) . . . . ?
O3 C48 C49 C50 103(6) . . . . ?
O4 C48 C49 C54 88(7) . . . . ?
O4 C48 C49 C50 -77(6) . . . . ?
O5 C55 C56 C57 66.6(17) . . . . ?
O5 C55 C56 C61 -113.3(12) . . . . ?
O5 C55 C56A C61A -91(5) . . . . ?
O5 C55 C56A C57A 90(5) . . . . ?
O6 C55 C56 C57 -112.3(14) . . . . ?
O6 C55 C56 C61 67.8(14) . . . . ?
O6 C55 C56A C61A 89(4) . . . . ?
O6 C55 C56A C57A -89(5) . . . . ?
O7 C62 C63 C68 78.8(16) . . . . ?
O7 C62 C63 C64 -106.6(15) . . . . ?
O7 C62 C63A C64A -130.3(15) . . . . ?
O7 C62 C63A C68A 50(2) . . . . ?
O8 C62 C63 C68 -112.4(14) . . . . ?
O8 C62 C63 C64 62.2(17) . . . . ?
O8 C62 C63A C64A 57(2) . . . . ?
O8 C62 C63A C68A -122.4(17) . . . . ?
N1 C1 C2 N2 -0.1(14) . . . . ?
N1 C1 C2 C5 -176.5(8) . . . . ?
N2 C2 C5 C6 143.7(11) . . . . ?
N2 C2 C5 C35 -108.9(12) . . . . ?
N2 C3 C4 N1 0.2(19) . . . . ?
N3 C11 C12 N4 0.3(15) . . . . ?
N3 C11 C12 C15 173.9(9) . . . . ?
N4 C12 C15 C16 -169.9(10) . . . . ?
N4 C12 C15 C25 82.1(11) . . . . ?
N4 C13 C14 N3 -2(2) . . . . ?
N5 C21 C22 N6 0.8(14) . . . . ?
N5 C21 C22 C25 -177.3(8) . . . . ?
N6 C22 C25 C15 -101.2(11) . . . . ?
N6 C22 C25 C26 152.7(10) . . . . ?
N6 C23 C24 N5 0.8(17) . . . . ?
N7 C31 C32 N8 -3.6(16) . . . . ?
N7 C31 C32 C35 174.0(9) . . . . ?
N8 C32 C35 C5 65.9(14) . . . . ?
N8 C32 C35 C36 174.2(10) . . . . ?
N8 C33 C34 N7 3(2) . . . . ?
C1 N1 C4 C3 3.1(16) . . . . ?
C1 C2 C5 C6 -39.9(14) . . . . ?
C1 C2 C5 C35 67.4(13) . . . . ?
C2 N2 C3 C4 -3.4(18) . . . . ?
C2 C5 C6 C7 -127.4(14) . . . . ?
C2 C5 C6 C36 111.4(11) . . . . ?
C2 C5 C6 C7A -126(2) . . . . ?
C2 C5 C35 C32 13.0(15) . . . . ?
C2 C5 C35 C36 -113.6(11) . . . . ?
C3 N2 C2 C1 3.3(16) . . . . ?
C3 N2 C2 C5 179.6(10) . . . . ?
C4 N1 C1 C2 -3.1(13) . . . . ?
C5 C6 C7 S1 159.7(12) . . . . ?
C5 C6 C7 C8 -25(2) . . . . ?
C5 C6 C36 C35 10.8(8) . . . . ?
C5 C6 C36 C37 138.3(11) . . . . ?
C5 C6 C36 C37A 127.1(14) . . . . ?
C5 C6 C7A C8A 168(2) . . . . ?
C5 C6 C7A S1A -13(4) . . . . ?
C5 C35 C36 C6 -10.5(7) . . . . ?
C5 C35 C36 C37 -133.7(13) . . . . ?
C5 C35 C36 C37A -134(2) . . . . ?
C6 C5 C35 C32 137.6(10) . . . . ?
C6 C5 C35 C36 10.9(8) . . . . ?
C6 C7 C8 C9 -175(2) . . . . ?
C6 C36 C37 S4 -74.2(16) . . . . ?
C6 C36 C37 C38 103.8(12) . . . . ?
C6 C36 C37A S4A 93(3) . . . . ?
C6 C36 C37A C38A -70(3) . . . . ?
C6 C7A C8A C9A 179(5) . . . . ?
C6 C7A S1A C10A -179(4) . . . . ?
C7 S1 C10 C9 -0.2(3) . . . . ?
C7 C6 C36 C35 -109.2(11) . . . . ?
C7 C6 C36 C37 18.3(16) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 S1 0.3(5) . . . . ?
C10 S1 C7 C6 176(2) . . . . ?
C10 S1 C7 C8 0.07(17) . . . . ?
C11 N3 C14 C13 1.6(15) . . . . ?
C11 C12 C15 C16 16.3(15) . . . . ?
C11 C12 C15 C25 -91.7(12) . . . . ?
C12 N4 C13 C14 0.8(19) . . . . ?
C12 C15 C16 C17 114.4(13) . . . . ?
C12 C15 C16 C26 -124.6(9) . . . . ?
C12 C15 C16 C17A 112.4(19) . . . . ?
C12 C15 C25 C22 4.4(13) . . . . ?
C12 C15 C25 C26 126.9(9) . . . . ?
C13 N4 C12 C11 -0.2(16) . . . . ?
C13 N4 C12 C15 -174.2(10) . . . . ?
C14 N3 C11 C12 -1.0(14) . . . . ?
C15 C16 C17 S2 24.7(18) . . . . ?
C15 C16 C17 C18 -153.9(9) . . . . ?
C15 C16 C26 C25 2.0(7) . . . . ?
C15 C16 C26 C27 -140.3(12) . . . . ?
C15 C16 C26 C27A -109.7(12) . . . . ?
C15 C16 C17A C18A 33(3) . . . . ?
C15 C16 C17A S2A -159(2) . . . . ?
C15 C25 C26 C16 -2.0(7) . . . . ?
C15 C25 C26 C27 129(2) . . . . ?
C15 C25 C26 C27A 120.4(14) . . . . ?
C16 C15 C25 C22 -120.5(10) . . . . ?
C16 C15 C25 C26 2.0(7) . . . . ?
C16 C17 C18 C19 178.5(15) . . . . ?
C16 C26 C27 S3 96.1(17) . . . . ?
C16 C26 C27 C28 -77(3) . . . . ?
C16 C26 C27A C28A 82(2) . . . . ?
C16 C26 C27A S3A -83.8(19) . . . . ?
C16 C17A C18A C19A 169(4) . . . . ?
C16 C17A S2A C20A -170(4) . . . . ?
C17 S2 C20 C19 0.2(3) . . . . ?
C17 C16 C26 C25 131.3(10) . . . . ?
C17 C16 C26 C27 -11.0(17) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 S2 -0.4(6) . . . . ?
C20 S2 C17 C16 -178.7(15) . . . . ?
C20 S2 C17 C18 -0.04(17) . . . . ?
C21 N5 C24 C23 -0.4(14) . . . . ?
C21 C22 C25 C15 77.0(12) . . . . ?
C21 C22 C25 C26 -29.1(14) . . . . ?
C22 N6 C23 C24 -0.3(16) . . . . ?
C22 C25 C26 C16 118.1(10) . . . . ?
C22 C25 C26 C27 -111(2) . . . . ?
C22 C25 C26 C27A -119.5(15) . . . . ?
C23 N6 C22 C21 -0.4(14) . . . . ?
C23 N6 C22 C25 177.9(9) . . . . ?
C24 N5 C21 C22 -0.4(13) . . . . ?
C25 C15 C16 C17 -123.0(13) . . . . ?
C25 C15 C16 C26 -1.9(7) . . . . ?
C25 C15 C16 C17A -124.9(19) . . . . ?
C25 C26 C27 S3 -25(3) . . . . ?
C25 C26 C27 C28 161.2(17) . . . . ?
C25 C26 C27A C28A -19(2) . . . . ?
C25 C26 C27A S3A 174.6(13) . . . . ?
C26 C16 C17 S2 -83.8(13) . . . . ?
C26 C16 C17 C18 97.6(11) . . . . ?
C26 C16 C17A C18A -71(3) . . . . ?
C26 C16 C17A S2A 97(3) . . . . ?
C26 C27 C28 C29 173(4) . . . . ?
C26 C27A S3A C30A 170(2) . . . . ?
C27 S3 C30 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 S3 0.1(5) . . . . ?
C30 S3 C27 C26 -175(2) . . . . ?
C30 S3 C27 C28 0.04(17) . . . . ?
C31 N7 C34 C33 0.6(17) . . . . ?
C31 C32 C35 C5 -111.9(11) . . . . ?
C31 C32 C35 C36 -3.5(16) . . . . ?
C32 N8 C33 C34 -7(2) . . . . ?
C32 C35 C36 C6 -132.2(10) . . . . ?
C32 C35 C36 C37 104.6(14) . . . . ?
C32 C35 C36 C37A 104(2) . . . . ?
C33 N8 C32 C31 6.7(18) . . . . ?
C33 N8 C32 C35 -171.1(11) . . . . ?
C34 N7 C31 C32 -0.3(14) . . . . ?
C35 C5 C6 C7 110.7(13) . . . . ?
C35 C5 C6 C36 -10.5(8) . . . . ?
C35 C5 C6 C7A 112(2) . . . . ?
C35 C36 C37 S4 34.3(19) . . . . ?
C35 C36 C37 C38 -147.6(10) . . . . ?
C35 C36 C37A S4A -163.7(19) . . . . ?
C35 C36 C37A C38A 33(3) . . . . ?
C36 C6 C7 S1 -95.8(16) . . . . ?
C36 C6 C7 C8 79.4(16) . . . . ?
C36 C6 C7A C8A -81(3) . . . . ?
C36 C6 C7A S1A 99(2) . . . . ?
C36 C37 C38 C39 -178.3(19) . . . . ?
C37 S4 C40 C39 0.0(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 S4 0.0(5) . . . . ?
C40 S4 C37 C36 178.4(17) . . . . ?
C40 S4 C37 C38 0.00(16) . . . . ?
C41 C42 C43 F1 13(3) . . . . ?
C41 C42 C43 C44 -176(2) . . . . ?
C41 C42 C47 F5 -4(3) . . . . ?
C41 C42 C47 C46 169(3) . . . . ?
C42 C43 C44 F2 -174.3(18) . . . . ?
C42 C43 C44 C45 14(3) . . . . ?
C43 C42 C47 F5 -175.5(19) . . . . ?
C43 C42 C47 C46 -2(3) . . . . ?
C43 C44 C45 F3 176(2) . . . . ?
C43 C44 C45 C46 -17(3) . . . . ?
C44 C45 C46 F4 -167(3) . . . . ?
C44 C45 C46 C47 11(4) . . . . ?
C45 C46 C47 F5 173(2) . . . . ?
C45 C46 C47 C42 0(3) . . . . ?
C47 C42 C43 F1 -175(2) . . . . ?
C47 C42 C43 C44 -4(3) . . . . ?
C48 C49 C54 F10 17(10) . . . . ?
C48 C49 C54 C53 -163(10) . . . . ?
C48 C49 C50 F6 -8(10) . . . . ?
C48 C49 C50 C51 165(9) . . . . ?
C49 C54 C53 F9 180.00(7) . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C54 C49 C50 F6 -173(4) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C54 C53 C52 F8 167(5) . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 F7 -166(5) . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 F6 174(4) . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C50 C49 C54 F10 180.00(19) . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C55 C56 C57 F11 1(2) . . . . ?
C55 C56 C57 C58 178.8(11) . . . . ?
C55 C56 C61 F15 2(2) . . . . ?
C55 C56 C61 C60 -179.6(14) . . . . ?
C56 C57 C58 F12 178.8(14) . . . . ?
C56 C57 C58 C59 2(2) . . . . ?
C57 C56 C61 F15 -177.7(18) . . . . ?
C57 C56 C61 C60 0.5(18) . . . . ?
C57 C58 C59 F13 -179.2(13) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 F14 -178.2(15) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 F15 177.8(19) . . . . ?
C59 C60 C61 C56 0(2) . . . . ?
C61 C56 C57 F11 -179.0(11) . . . . ?
C61 C56 C57 C58 -1(2) . . . . ?
C62 C63 C68 F20 -12(2) . . . . ?
C62 C63 C68 C67 174.8(19) . . . . ?
C62 C63 C64 F16 2(2) . . . . ?
C62 C63 C64 C65 -174(2) . . . . ?
C62 C63A C68A F20A 2(3) . . . . ?
C62 C63A C68A C67A 179(3) . . . . ?
F17 F8 C52 C53 -125(23) 4_675 . . . ?
F17 F8 C52 C51 42(26) 4_675 . . . ?
F17 C65 C64 F16 3(2) . . . . ?
F17 C65 C64 C63 180(2) . . . . ?
F18 C66 C65 F17 -2(2) . . . . ?
F18 C66 C65 C64 178(2) . . . . ?
F19 C67 C66 F18 9(2) . . . . ?
F19 C67 C66 C65 -174(2) . . . . ?
F20 C68 C67 F19 0(2) . . . . ?
F20 C68 C67 C66 -173.3(19) . . . . ?
C63 C68 C67 F19 174(2) . . . . ?
C63 C68 C67 C66 0.0 . . . . ?
C68 C63 C64 F16 177(2) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C68 C67 C66 F18 -178(2) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 F17 -180(2) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 F16 -177(2) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C64 C63 C68 F20 173.2(19) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
F16A C64A C63A C62 8(3) . . . . ?
F16A C64A C63A C68A -173(3) . . . . ?
F17A C65A C64A F16A 2(3) . . . . ?
F17A C65A C64A C63A -171(3) . . . . ?
F18A C66A C65A F17A -10(3) . . . . ?
F18A C66A C65A C64A 180(3) . . . . ?
F19A C67A C66A F18A -4(3) . . . . ?
F19A C67A C66A C65A 176(3) . . . . ?
F19A C67A C68A F20A 2(3) . . . . ?
F19A C67A C68A C63A -176(2) . . . . ?
C67A C66A C65A F17A 171(3) . . . . ?
C67A C66A C65A C64A 0.0 . . . . ?
C66A C67A C68A F20A 178(3) . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C66A C65A C64A F16A 173(3) . . . . ?
C66A C65A C64A C63A 0.0 . . . . ?
C65A C64A C63A C62 -179(2) . . . . ?
C65A C64A C63A C68A 0.0 . . . . ?
C64A C63A C68A F20A -177(3) . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C68A C67A C66A F18A -180(3) . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C7A C6 C36 C35 -123.6(14) . . . . ?
C7A C6 C36 C37A -7(2) . . . . ?
C7A C8A C9A C10A -0.2(4) . . . . ?
C8A C7A S1A C10A 0.02(16) . . . . ?
C8A C9A C10A S1A 0.2(5) . . . . ?
C9A C10A S1A C7A -0.1(4) . . . . ?
S1A C7A C8A C9A 0.1(2) . . . . ?
C38A C39A C40A S4A 0.0(5) . . . . ?
C39A C38A C37A C36 165(4) . . . . ?
C39A C38A C37A S4A 0.0(2) . . . . ?
C40A S4A C37A C36 -166(4) . . . . ?
C40A S4A C37A C38A 0.00(16) . . . . ?
C37A S4A C40A C39A 0.0(3) . . . . ?
C37A C38A C39A C40A 0.0(5) . . . . ?
C28A C27A S3A C30A -0.03(16) . . . . ?
C27A C28A C29A C30A 0.0(4) . . . . ?
C27A S3A C30A C29A 0.1(3) . . . . ?
S3A C30A C29A C28A -0.1(5) . . . . ?
C29A C28A C27A C26 -167(3) . . . . ?
C29A C28A C27A S3A 0.01(19) . . . . ?
C17A C16 C26 C25 118.2(14) . . . . ?
C17A C16 C26 C27A 6(2) . . . . ?
C17A C18A C19A C20A 0.1(5) . . . . ?
C18A C17A S2A C20A -0.01(16) . . . . ?
C18A C19A C20A S2A -0.1(5) . . . . ?
C19A C20A S2A C17A 0.1(3) . . . . ?
S2A C17A C18A C19A 0.0(2) . . . . ?
O2A C41A C42A C47A 53(2) . . . . ?
O2A C41A C42A C43A -111(2) . . . . ?
C41A C42A C47A C46A -164(3) . . . . ?
C41A C42A C47A F5A -5(3) . . . . ?
C41A C42A C43A C44A 162(3) . . . . ?
C41A C42A C43A F1A -23(3) . . . . ?
O1A C41A C42A C47A -127(2) . . . . ?
O1A C41A C42A C43A 69(2) . . . . ?
C42A C47A C46A C45A 0.0 . . . . ?
C42A C47A C46A F4A -166(4) . . . . ?
C47A C42A C43A C44A 0.0 . . . . ?
C47A C42A C43A F1A 175(3) . . . . ?
C47A C46A C45A C44A 0.0 . . . . ?
C47A C46A C45A F3A 177(3) . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C46A C45A C44A F2A -163(3) . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C45A C44A C43A F1A -174(4) . . . . ?
C43A C42A C47A C46A 0.0 . . . . ?
C43A C42A C47A F5A 159(3) . . . . ?
F2A C44A C43A C42A 165(3) . . . . ?
F2A C44A C43A F1A -9(4) . . . . ?
F3A C45A C44A C43A -178(3) . . . . ?
F3A C45A C44A F2A 19(3) . . . . ?
F4A C46A C45A C44A 168(3) . . . . ?
F4A C46A C45A F3A -15(3) . . . . ?
F5A C47A C46A C45A -162(3) . . . . ?
F5A C47A C46A F4A 32(4) . . . . ?
O3A C48A O4A Cd2 -11.2(8) . . . 1_655 ?
O3A C48A C49A C54A -89.9(9) . . . . ?
O3A C48A C49A C50A 89.2(11) . . . . ?
C48A C49A C54A C53A 179.2(16) . . . . ?
C48A C49A C54A F10A 1.7(17) . . . . ?
C48A C49A C50A F6A 2.0(17) . . . . ?
C48A C49A C50A C51A -179.2(16) . . . . ?
O4A C48A C49A C54A 90.1(9) . . . . ?
O4A C48A C49A C50A -90.7(11) . . . . ?
C49A C48A O4A Cd2 168.8(8) . . . 1_655 ?
C49A C54A C53A C52A 0.0 . . . . ?
C49A C54A C53A F9A 179.9(10) . . . . ?
C54A C49A C50A F6A -178.9(8) . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C54A C53A C52A C51A 0.0 . . . . ?
C54A C53A C52A F8A -178.6(10) . . . . ?
C53A C52A C51A C50A 0.0 . . . . ?
C53A C52A C51A F7A 179.9(10) . . . . ?
C52A C51A C50A F6A 178.8(8) . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C49A C54A F10A -177.4(9) . . . . ?
F10A C54A C53A C52A 177.6(9) . . . . ?
F10A C54A C53A F9A -2.6(10) . . . . ?
F7A C51A C50A F6A -1.0(10) . . . . ?
F7A C51A C50A C49A -179.9(10) . . . . ?
F8A C52A C51A C50A 178.6(10) . . . . ?
F8A C52A C51A F7A -1.5(11) . . . . ?
F9A C53A C52A C51A -179.9(10) . . . . ?
F9A C53A C52A F8A 1.5(12) . . . . ?
C61A C60A C59A C58A 0.0 . . . . ?
C61A C60A C59A F13A 170(7) . . . . ?
C60A C61A C56A C55 -178(8) . . . . ?
C60A C61A C56A C57A 0.0 . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C60A C59A C58A F12A -158(8) . . . . ?
C59A C58A C57A C56A 0.0 . . . . ?
C59A C58A C57A F11A -177(6) . . . . ?
C58A C57A C56A C55 178(7) . . . . ?
C58A C57A C56A C61A 0.00(5) . . . . ?
C56A C61A C60A C59A 0.0 . . . . ?
C56A C61A C60A F14A -168(11) . . . . ?
F11A C57A C56A C55 -5(8) . . . . ?
F11A C57A C56A C61A 177(7) . . . . ?
F15A C61A C60A C59A 174(12) . . . . ?
F15A C61A C60A F14A 7(10) . . . . ?
F15A C61A C56A C55 7(7) . . . . ?
F15A C61A C56A C57A -175(10) . . . . ?
F14A C60A C59A C58A 169(9) . . . . ?
F14A C60A C59A F13A -21(9) . . . . ?
F13A C59A C58A C57A -170(7) . . . . ?
F13A C59A C58A F12A 32(8) . . . . ?
F12A C58A C57A C56A 158(7) . . . . ?
F12A C58A C57A F11A -19(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_3a                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to the SCSC process induced the increased disorder and diffuse
scattering, thus a resolution cutoff at 2 thea = 47 degree was applied.
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2491147'
loop_
_audit_author_name
_audit_author_address
'Xiu-Guang Wang'
;Tianjin normal University
China
;
_audit_update_record             
;
2025-11-23 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H36 Cd2 F20 N8 O10 S4'
_chemical_formula_sum            'C68 H36 Cd2 F20 N8 O10 S4'
_chemical_formula_weight         1858.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

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

_cell_length_a                   8.41379(16)
_cell_length_b                   36.0269(7)
_cell_length_c                   23.0429(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.148(2)
_cell_angle_gamma                90
_cell_volume                     6956.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7570
_cell_measurement_theta_min      2.2370
_shelx_estimated_absorpt_T_max   0.483
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    7.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26812
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -22.00   1.00    4.43    --  -41.42 125.00-150.00   44
  2  ω    -88.00 -19.00   1.00    4.43    --  -41.42 -38.00   0.00   69
  3  ω    -83.00 -23.00   1.00    4.43    --  -41.42 -38.00 -60.00   60
  4  ω     38.00  74.00   1.00    4.43    --   41.42-125.00-180.00   36
  5  ω    110.00 177.00   1.00   15.73    --  105.20  77.00   0.00   67
  6  ω     53.00  79.00   1.00   15.73    --  105.20 -94.00 150.00   26
  7  ω    124.00 151.00   1.00   15.73    --  105.20  77.00-180.00   27
  8  ω     35.00 116.00   1.00   15.73    --  105.20 -45.00  60.00   81
  9  ω     23.00 105.00   1.00   15.73    --  105.20 -94.00  90.00   82
 10  ω     37.00  95.00   1.00   15.73    --  105.20-125.00-120.00   58
 11  ω    105.00 166.00   1.00   15.73    --  105.20  77.00  90.00   61
 12  ω    106.00 162.00   1.00   15.73    --  105.20  77.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0568966000
_diffrn_orient_matrix_UB_12      -0.0298808000
_diffrn_orient_matrix_UB_13      0.0449807000
_diffrn_orient_matrix_UB_21      0.0220543000
_diffrn_orient_matrix_UB_22      0.0299822000
_diffrn_orient_matrix_UB_23      0.0477196000
_diffrn_orient_matrix_UB_31      -0.1734128000
_diffrn_orient_matrix_UB_32      -0.0060151000
_diffrn_orient_matrix_UB_33      0.0144093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9611
_reflns_number_total             12337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         12337
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+11.2800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 S2-C17
 1.73 with sigma of 0.01
 C5A-C2A = C5-C2
 1.45 with sigma of 0.1
 S1-C10 = S3-C30 = S4-C40
 1.67 with sigma of 0.01
 S2-C20
 1.67 with sigma of 0.01
 S1A-C7A
 1.73 with sigma of 0.01
 S1A-C10A
 1.67 with sigma of 0.01
 C20-C19 = C18-C17
 1.36 with sigma of 0.01
 C19-C18
 1.4 with sigma of 0.01
 C8A-C7A = C9A-C10A
 1.36 with sigma of 0.01
 C9A-C8A
 1.4 with sigma of 0.01
 C27A-C26 = C27-C26
 1.43 with sigma of 0.01
 S4-C37 = S1-C7 = S3-C27
 1.73 with sigma of 0.01
 C9-C10 = C8-C7 = C38-C37 = C40-C39 = C30-C29 = C28-C27
 1.36 with sigma of 0.01
 S3A-C27A
 1.73 with sigma of 0.01
 C29-C28 = C39-C38 = C9-C8
 1.4 with sigma of 0.01
 S3A-C30A
 1.67 with sigma of 0.01
 C7A-C6A = C7-C6 = C37-C36 = C17-C16 = C27-C26
 1.43 with sigma of 0.01
 C28A-C27A = C30A-C29A
 1.36 with sigma of 0.01
 C29A-C28A
 1.4 with sigma of 0.01
 S3A-C28A
 2.55 with sigma of 0.001
 S3A-C29A
 2.54 with sigma of 0.001
 C17A-C16 = C17-C16
 1.43 with sigma of 0.01
 S2A-C17A
 1.73 with sigma of 0.01
 S2A-C20A
 1.67 with sigma of 0.01
 C20A-C19A = C18A-C17A
 1.36 with sigma of 0.01
 C19A-C18A
 1.4 with sigma of 0.01
 S4A-C40A
 1.67 with sigma of 0.01
 C39A-S4A
 2.54 with sigma of 0.01
 S4A-C37A
 1.73 with sigma of 0.01
 C40A-C39A = C38A-C37A
 1.36 with sigma of 0.01
 C39A-C38A
 1.4 with sigma of 0.01
 C37A-C36 = C37-C36
 1.43 with sigma of 0.01
 S4A-C38A
 2.55 with sigma of 0.01
 N2A-C5A
 2.47 with sigma of 0.01
 C5A-C1A
 2.47 with sigma of 0.01
 C1-C5
 2.47 with sigma of 0.01
 C5-N2
 2.47 with sigma of 0.01
3. Restrained planarity
 S3A, C27A, C28A, C29A, C30A
 with sigma of 0.001
 S4A, C37A, C38A, C39A, C40A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
S1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim S1A \\sim C7A \\sim C8A \\sim C9A
\\sim C10A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S3 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim S3A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S4 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.002 within 2A
C2A \\sim N2A \\sim C3A \\sim C4A \\sim N1A \\sim C1A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) = Uanis(C2A)
Uanis(C1) = Uanis(C1A)
Uanis(N1) = Uanis(N1A)
Uanis(C4A) = Uanis(C4)
Uanis(C3A) = Uanis(C3)
Uanis(N2A) = Uanis(N2)
Uanis(C5A) = Uanis(C5)
Uanis(C6) = Uanis(C6A)
Uanis(S1) = Uanis(C8A)
Uanis(C7) = Uanis(C7A)
Uanis(C10) = Uanis(C9A)
Uanis(C9) = Uanis(C10A)
Uanis(C8) = Uanis(S1A)
Uanis(C30) = Uanis(C29A)
Uanis(C29) = Uanis(C30A)
Uanis(C28) = Uanis(S3A)
Uanis(S3) = Uanis(C28A)
Uanis(C27) = Uanis(C27A)
Uanis(S2) = Uanis(C18A)
Uanis(C20) = Uanis(C19A)
Uanis(C19) = Uanis(C20A)
Uanis(C18) = Uanis(S2A)
Uanis(C17) = Uanis(C17A)
Uanis(C40) = Uanis(C39A)
Uanis(C39) = Uanis(C40A)
Uanis(C28) = Uanis(C28A)
Uanis(S3A) = Uanis(S3)
Uanis(C37) = Uanis(C37A)
Uanis(S4) = Uanis(C38A)
Uanis(C38) = Uanis(S4A)
5. Others
 Sof(S1A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9Aa)=Sof(C10A)=Sof(H10c)=Sof(C2A)=Sof(C1A)=Sof(H1A)=Sof(N1A)=
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(N2A)=1-FVAR(1)
 Sof(C2)=Sof(C1)=Sof(H1)=Sof(N1)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(N2)=
 Sof(S1)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=FVAR(1)
 Sof(H26a)=Sof(S3A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=1-FVAR(2)
 Sof(H26)=Sof(S3)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=FVAR(2)
 Sof(H16a)=Sof(S2A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=1-FVAR(3)
 Sof(H16)=Sof(S2)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=FVAR(3)
 Sof(H36a)=Sof(S4A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=1-FVAR(4)
 Sof(H36)=Sof(S4)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=FVAR(4)
6.a Riding coordinates:
 O9(H9a,H9b), O10(H10a,H10b)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C16(H16a), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C26(H26a),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C36(H36a), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C18(H18), C19(H19), C20(H20), C28(H28), C29(H29),
 C30(H30), C38(H38), C39(H39), C40(H40), C5A(H5A), C6A(H6A), C8A(H8A),
 C9A(H9Aa), C10A(H10c), C18A(H18A), C19A(H19A), C20A(H20A), C28A(H28A),
 C29A(H29A), C30A(H30A), C38A(H38A), C39A(H39A), C40A(H40A), C1A(H1A), C4A(H4A),
  C3A(H3A)
6.c Fitted hexagon refined as free rotating group:
 C2(C1,N1,C4,C3,N2), C2A(C1A,N1A,C4A,C3A,N2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.35979(4) 0.20692(2) 0.46618(2) 0.02154(9) Uani 1 1 d . . . . .
Cd2 Cd -0.14142(3) 0.29853(2) 0.46963(2) 0.01979(8) Uani 1 1 d . . . . .
F1 F 0.1854(4) 0.10563(8) 0.28858(13) 0.0418(8) Uani 1 1 d . . . . .
F2 F 0.2839(4) 0.04132(9) 0.24357(13) 0.0472(8) Uani 1 1 d . . . . .
F3 F 0.4708(4) -0.00573(8) 0.31012(14) 0.0426(8) Uani 1 1 d . . . . .
F4 F 0.5620(4) 0.01125(8) 0.42345(15) 0.0467(8) Uani 1 1 d . . . . .
F5 F 0.4675(4) 0.07547(8) 0.46875(13) 0.0408(8) Uani 1 1 d . . . . .
F6 F 0.6427(3) 0.22150(8) 0.30285(13) 0.0345(7) Uani 1 1 d . . . . .
F7 F 0.6218(4) 0.15971(10) 0.23679(16) 0.0562(10) Uani 1 1 d . . . . .
F8 F 0.6880(5) 0.09210(9) 0.28686(19) 0.0639(12) Uani 1 1 d . . . . .
F9 F 0.7764(4) 0.08720(8) 0.40305(19) 0.0533(10) Uani 1 1 d . . . . .
F10 F 0.7860(3) 0.14852(8) 0.46987(15) 0.0390(7) Uani 1 1 d . . . . .
F11 F 0.2372(4) 0.28248(8) 0.63203(13) 0.0360(7) Uani 1 1 d . . . . .
F12 F 0.2769(5) 0.34260(10) 0.70110(15) 0.0555(9) Uani 1 1 d . . . . .
F13 F 0.3321(4) 0.41027(9) 0.65379(17) 0.0562(10) Uani 1 1 d . . . . .
F14 F 0.3326(4) 0.41750(7) 0.53668(16) 0.0449(8) Uani 1 1 d . . . . .
F15 F 0.2832(3) 0.35797(7) 0.46730(13) 0.0331(6) Uani 1 1 d . . . . .
F16 F -0.1952(4) 0.38343(9) 0.66351(13) 0.0425(8) Uani 1 1 d . . . . .
F17 F -0.0649(4) 0.44163(9) 0.72343(13) 0.0430(8) Uani 1 1 d . . . . .
F18 F 0.0837(3) 0.49618(8) 0.66687(13) 0.0349(7) Uani 1 1 d . . . . .
F19 F 0.1087(4) 0.49079(8) 0.55107(13) 0.0360(7) Uani 1 1 d . . . . .
F20 F -0.0234(3) 0.43275(7) 0.49022(12) 0.0332(6) Uani 1 1 d . . . . .
O1 O 0.1241(4) 0.13509(9) 0.40227(17) 0.0333(8) Uani 1 1 d . . . . .
O2 O 0.3808(4) 0.14999(8) 0.42571(16) 0.0280(7) Uani 1 1 d . . . . .
O3 O 0.6191(4) 0.22592(8) 0.46070(15) 0.0267(7) Uani 1 1 d . . . . .
O4 O 0.8352(3) 0.24346(8) 0.41837(14) 0.0230(7) Uani 1 1 d . . . . .
O5 O 0.1218(3) 0.28048(8) 0.47492(14) 0.0245(7) Uani 1 1 d . . . . .
O6 O 0.3595(3) 0.26232(8) 0.51477(15) 0.0235(7) Uani 1 1 d . . . . .
O7 O -0.0922(4) 0.35433(8) 0.51565(14) 0.0245(7) Uani 1 1 d . . . . .
O8 O -0.3336(4) 0.36876(9) 0.54265(16) 0.0301(8) Uani 1 1 d . . . . .
O9 O 0.0913(4) 0.19678(8) 0.46049(14) 0.0247(7) Uani 1 1 d . . . . .
H9A H 0.041313 0.214837 0.444364 0.037 Uiso 1 1 d R U . . .
H9B H 0.092873 0.179217 0.436094 0.037 Uiso 1 1 d R U . . .
O10 O -0.4047(3) 0.31024(8) 0.47718(14) 0.0237(7) Uani 1 1 d . . . . .
H10A H -0.458369 0.293457 0.491668 0.036 Uiso 1 1 d R U . . .
H10B H -0.395209 0.328488 0.500170 0.036 Uiso 1 1 d R U . . .
N3 N 0.3126(4) 0.23536(11) 0.37268(17) 0.0254(9) Uani 1 1 d . . . . .
N4 N 0.2621(6) 0.27178(12) 0.2652(2) 0.0397(11) Uani 1 1 d . . . . .
N5 N -0.1025(4) 0.32716(10) 0.38213(16) 0.0215(8) Uani 1 1 d . . . . .
N6 N -0.0268(5) 0.35923(13) 0.27800(19) 0.0370(10) Uani 1 1 d . . . . .
N7 N -0.1410(4) 0.27079(11) 0.56293(17) 0.0251(8) Uani 1 1 d . . . . .
N8 N -0.1050(6) 0.23873(12) 0.67376(19) 0.0370(10) Uani 1 1 d . . . . .
C2 C 0.6114(8) 0.13317(15) 0.6019(3) 0.0285(18) Uani 0.643(3) 1 d DG . P A 1
C1 C 0.5193(11) 0.1479(2) 0.5543(3) 0.0270(17) Uani 0.643(3) 1 d DG . P A 1
H1 H 0.504187 0.134440 0.519826 0.032 Uiso 0.643(3) 1 calc R U P A 1
N1 N 0.4498(13) 0.1827(3) 0.5583(4) 0.0259(10) Uani 0.643(3) 1 d G . P A 1
C4 C 0.4724(11) 0.20278(19) 0.6099(4) 0.0272(15) Uani 0.643(3) 1 d G . P A 1
H4 H 0.425860 0.226064 0.612539 0.033 Uiso 0.643(3) 1 calc R U P A 1
C3 C 0.5644(7) 0.18807(16) 0.6575(3) 0.0273(17) Uani 0.643(3) 1 d G U P A 1
H3 H 0.579534 0.201509 0.692003 0.033 Uiso 0.643(3) 1 calc R U P A 1
N2 N 0.6339(8) 0.15326(15) 0.6535(2) 0.0327(17) Uani 0.643(3) 1 d DG . P A 1
C11 C 0.3402(6) 0.28822(13) 0.3114(2) 0.0278(10) Uani 1 1 d . . . . .
C12 C 0.3651(5) 0.26949(12) 0.3644(2) 0.0240(10) Uani 1 1 d . . . . .
H12 H 0.421300 0.281544 0.395486 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2089(7) 0.23740(16) 0.2738(2) 0.0426(14) Uani 1 1 d . . . . .
H13 H 0.153117 0.225277 0.242692 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2322(6) 0.21910(14) 0.3260(2) 0.0326(12) Uani 1 1 d . . . . .
H14 H 0.192271 0.195195 0.329279 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4026(6) 0.32574(13) 0.3028(2) 0.0280(10) Uani 1 1 d . . . . .
H15 H 0.392965 0.335404 0.265252 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4728(5) 0.34704(11) 0.3457(2) 0.0250(10) Uani 1 1 d D . . . .
H16 H 0.470766 0.337987 0.383461 0.030 Uiso 0.835(5) 1 calc R U P B 1
H16A H 0.494411 0.335944 0.382034 0.030 Uiso 0.165(5) 1 calc R U P B 2
C21 C 0.0152(5) 0.37556(13) 0.3296(2) 0.0281(11) Uani 1 1 d . . . . .
C22 C -0.0272(5) 0.35981(12) 0.3813(2) 0.0230(10) Uani 1 1 d . . . . .
H22 H -0.002434 0.372373 0.416227 0.028 Uiso 1 1 calc R U . . .
C23 C -0.1064(6) 0.32710(16) 0.2797(2) 0.0370(12) Uani 1 1 d . . . . .
H23 H -0.139641 0.315374 0.244709 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1410(6) 0.31080(13) 0.3308(2) 0.0273(10) Uani 1 1 d . . . . .
H24 H -0.192164 0.287897 0.329743 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1054(6) 0.40987(14) 0.3267(2) 0.0321(11) Uani 1 1 d . . . . .
H25 H 0.120174 0.419007 0.289832 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1682(6) 0.42921(12) 0.3718(2) 0.0309(11) Uani 1 1 d D . . . .
H26 H 0.152937 0.419950 0.408519 0.037 Uiso 0.773(4) 1 calc R U P C 1
H26A H 0.151417 0.421208 0.409090 0.037 Uiso 0.227(4) 1 calc R U P C 2
C31 C -0.0524(6) 0.22155(14) 0.6270(2) 0.0301(11) Uani 1 1 d . . . . .
C32 C -0.0713(6) 0.23810(13) 0.5726(2) 0.0272(10) Uani 1 1 d . . . . .
H32 H -0.033142 0.225668 0.541355 0.033 Uiso 1 1 calc R U . . .
C33 C -0.1779(7) 0.27122(15) 0.6631(2) 0.0386(13) Uani 1 1 d . . . . .
H33 H -0.218472 0.283552 0.694022 0.046 Uiso 1 1 calc R U . . .
C34 C -0.1965(6) 0.28747(14) 0.6089(2) 0.0296(11) Uani 1 1 d . . . . .
H34 H -0.247953 0.310252 0.604197 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0302(6) 0.18598(13) 0.6371(2) 0.0326(12) Uani 1 1 d . . . . .
H35 H 0.071601 0.180217 0.674784 0.039 Uiso 1 1 calc R U . . .
C36 C 0.0489(6) 0.16143(12) 0.5947(2) 0.0324(11) Uani 1 1 d D . . . .
H36 H 0.001535 0.167515 0.557958 0.039 Uiso 0.836(5) 1 calc R U P D 1
H36A H 0.014303 0.167824 0.556592 0.039 Uiso 0.164(5) 1 calc R U P D 2
C41 C 0.2695(5) 0.12910(12) 0.4049(2) 0.0249(10) Uani 1 1 d . . . . .
C42 C 0.3224(5) 0.09246(12) 0.3800(2) 0.0233(10) Uani 1 1 d . . . . .
C43 C 0.2776(6) 0.08273(13) 0.3230(2) 0.0275(10) Uani 1 1 d . . . . .
C44 C 0.3269(6) 0.04998(14) 0.2992(2) 0.0301(11) Uani 1 1 d . . . . .
C45 C 0.4223(6) 0.02602(13) 0.3331(2) 0.0310(11) Uani 1 1 d . . . . .
C46 C 0.4684(6) 0.03481(13) 0.3902(2) 0.0297(11) Uani 1 1 d . . . . .
C47 C 0.4196(6) 0.06777(13) 0.4128(2) 0.0280(11) Uani 1 1 d . . . . .
C48 C 0.7219(5) 0.22159(12) 0.4256(2) 0.0207(9) Uani 1 1 d . . . . .
C49 C 0.7142(5) 0.18659(12) 0.3884(2) 0.0233(10) Uani 1 1 d . . . . .
C50 C 0.6745(5) 0.18850(13) 0.3289(2) 0.0278(11) Uani 1 1 d . . . . .
C51 C 0.6648(6) 0.15696(16) 0.2945(3) 0.0397(14) Uani 1 1 d . . . . .
C52 C 0.6987(6) 0.12275(14) 0.3198(3) 0.0413(15) Uani 1 1 d . . . . .
C53 C 0.7416(6) 0.12028(13) 0.3786(3) 0.0382(14) Uani 1 1 d . . . . .
C54 C 0.7467(5) 0.15188(13) 0.4126(2) 0.0296(11) Uani 1 1 d . . . . .
C55 C 0.2418(5) 0.28434(12) 0.5092(2) 0.0196(9) Uani 1 1 d . . . . .
C56 C 0.2595(5) 0.31862(12) 0.5479(2) 0.0213(9) Uani 1 1 d . . . . .
C57 C 0.2594(6) 0.31584(13) 0.6074(2) 0.0292(11) Uani 1 1 d . . . . .
C58 C 0.2823(6) 0.34636(15) 0.6435(2) 0.0359(12) Uani 1 1 d . . . . .
C59 C 0.3077(6) 0.38052(14) 0.6195(3) 0.0376(13) Uani 1 1 d . . . . .
C60 C 0.3079(6) 0.38421(13) 0.5605(3) 0.0341(12) Uani 1 1 d . . . . .
C61 C 0.2832(5) 0.35328(12) 0.5250(2) 0.0260(10) Uani 1 1 d . . . . .
C62 C -0.1881(5) 0.37376(11) 0.5412(2) 0.0221(10) Uani 1 1 d . . . . .
C63 C -0.1148(5) 0.40670(12) 0.5750(2) 0.0216(9) Uani 1 1 d . . . . .
C64 C -0.1229(6) 0.40984(13) 0.6344(2) 0.0270(10) Uani 1 1 d . . . . .
C65 C -0.0552(6) 0.43953(14) 0.6661(2) 0.0299(11) Uani 1 1 d . . . . .
C66 C 0.0211(6) 0.46693(13) 0.6373(2) 0.0274(11) Uani 1 1 d . . . . .
C67 C 0.0319(5) 0.46431(12) 0.5786(2) 0.0252(10) Uani 1 1 d . . . . .
C68 C -0.0350(5) 0.43430(12) 0.5478(2) 0.0250(10) Uani 1 1 d . . . . .
S1 S 0.8534(4) 0.02249(7) 0.56813(15) 0.0413(3) Uani 0.643(3) 1 d D U P A 1
S2 S 0.5714(2) 0.40391(5) 0.27388(8) 0.0341(5) Uani 0.835(5) 1 d D . P B 1
S3 S 0.3040(2) 0.48405(5) 0.30602(9) 0.0411(2) Uani 0.773(4) 1 d D U P C 1
S4 S 0.23797(19) 0.11217(4) 0.66333(8) 0.0352(5) Uani 0.836(5) 1 d D U P D 1
C5 C 0.6906(9) 0.0975(2) 0.5982(4) 0.0316(17) Uani 0.643(3) 1 d D . P A 1
H5 H 0.671137 0.084588 0.563425 0.038 Uiso 0.643(3) 1 calc R U P A 1
C6 C 0.7900(9) 0.08121(19) 0.6403(4) 0.0316(15) Uani 0.643(3) 1 d D . P A 1
H6 H 0.810362 0.093958 0.675227 0.038 Uiso 0.643(3) 1 calc R U P A 1
C7 C 0.8673(10) 0.0455(2) 0.6352(3) 0.0410(3) Uani 0.643(3) 1 d D U P A 1
C8 C 0.9608(11) 0.0256(2) 0.6800(4) 0.0410(3) Uani 0.643(3) 1 d D U P A 1
H8 H 0.980790 0.032751 0.718774 0.049 Uiso 0.643(3) 1 calc R U P A 1
C9 C 1.0172(12) -0.0072(3) 0.6544(4) 0.0411(3) Uani 0.643(3) 1 d D U P A 1
H9 H 1.083130 -0.023984 0.675634 0.049 Uiso 0.643(3) 1 calc R U P A 1
C10 C 0.9696(12) -0.0125(3) 0.5971(4) 0.0412(3) Uani 0.643(3) 1 d D U P A 1
H10 H 0.997650 -0.033195 0.576051 0.049 Uiso 0.643(3) 1 calc R U P A 1
C17 C 0.5508(7) 0.38224(13) 0.3399(2) 0.0221(17) Uani 0.835(5) 1 d D . P B 1
C18 C 0.6103(19) 0.4051(3) 0.3840(4) 0.025(2) Uani 0.835(5) 1 d D . P B 1
H18 H 0.600106 0.399727 0.422995 0.030 Uiso 0.835(5) 1 calc R U P B 1
C19 C 0.6881(9) 0.4374(2) 0.3667(4) 0.0288(19) Uani 0.835(5) 1 d D . P B 1
H19 H 0.744473 0.453973 0.391755 0.035 Uiso 0.835(5) 1 calc R U P B 1
C20 C 0.6681(10) 0.44064(16) 0.3076(4) 0.0324(18) Uani 0.835(5) 1 d D . P B 1
H20 H 0.703873 0.460962 0.287597 0.039 Uiso 0.835(5) 1 calc R U P B 1
C27 C 0.2577(9) 0.46305(17) 0.3699(3) 0.0409(3) Uani 0.773(4) 1 d D U P C 1
C28 C 0.3267(10) 0.4830(2) 0.4122(4) 0.0411(2) Uani 0.773(4) 1 d D U P C 1
H28 H 0.321620 0.475272 0.450437 0.049 Uiso 0.773(4) 1 calc R U P C 1
C29 C 0.4078(9) 0.51576(19) 0.4014(3) 0.0411(3) Uani 0.773(4) 1 d D U P C 1
H29 H 0.454968 0.532027 0.429196 0.049 Uiso 0.773(4) 1 calc R U P C 1
C30 C 0.4048(9) 0.51929(18) 0.3428(3) 0.0411(3) Uani 0.773(4) 1 d D U P C 1
H30 H 0.452561 0.538834 0.324519 0.049 Uiso 0.773(4) 1 calc R U P C 1
C37 C 0.1336(7) 0.12667(14) 0.5993(3) 0.0334(11) Uani 0.836(5) 1 d D U P D 1
C38 C 0.1411(11) 0.1006(2) 0.5563(4) 0.0392(14) Uani 0.836(5) 1 d D U P D 1
H38 H 0.088088 0.102939 0.519267 0.047 Uiso 0.836(5) 1 calc R U P D 1
C39 C 0.2378(8) 0.06981(18) 0.5741(3) 0.0393(13) Uani 0.836(5) 1 d D U P D 1
H39 H 0.257698 0.049955 0.549970 0.047 Uiso 0.836(5) 1 calc R U P D 1
C40 C 0.2983(8) 0.07272(16) 0.6307(3) 0.0394(13) Uani 0.836(5) 1 d D U P D 1
H40 H 0.365251 0.055112 0.649509 0.047 Uiso 0.836(5) 1 calc R U P D 1
S1A S 0.9232(5) 0.03353(12) 0.6697(2) 0.0410(3) Uani 0.357(3) 1 d D U P A 2
S2A S 0.609(3) 0.4058(5) 0.4030(6) 0.025(2) Uani 0.165(5) 1 d D . P B 2
S3A S 0.3342(8) 0.48392(19) 0.4289(3) 0.0411(2) Uani 0.227(4) 1 d D U P C 2
S4A S 0.1649(11) 0.0999(3) 0.5459(5) 0.0392(14) Uani 0.164(5) 1 d D . P D 2
C5A C 0.7216(16) 0.1065(3) 0.6287(6) 0.0316(17) Uani 0.357(3) 1 d D . P A 2
H5A H 0.777828 0.104312 0.665135 0.038 Uiso 0.357(3) 1 calc R U P A 2
C6A C 0.7324(17) 0.0787(4) 0.5938(7) 0.0316(15) Uani 0.357(3) 1 d D . P A 2
H6A H 0.672281 0.080513 0.558023 0.038 Uiso 0.357(3) 1 calc R U P A 2
C7A C 0.8247(17) 0.0453(4) 0.6030(5) 0.0410(3) Uani 0.357(3) 1 d D U P A 2
C8A C 0.834(3) 0.0173(5) 0.5636(9) 0.0413(3) Uani 0.357(3) 1 d D U P A 2
H8A H 0.778177 0.017062 0.526920 0.050 Uiso 0.357(3) 1 calc R U P A 2
C9A C 0.937(2) -0.0111(5) 0.5851(7) 0.0412(3) Uani 0.357(3) 1 d D U P A 2
H9AA H 0.969446 -0.030557 0.562316 0.049 Uiso 0.357(3) 1 calc R U P A 2
C10A C 0.986(2) -0.0070(4) 0.6425(7) 0.0411(3) Uani 0.357(3) 1 d D U P A 2
H10C H 1.046255 -0.024552 0.664341 0.049 Uiso 0.357(3) 1 calc R U P A 2
C17A C 0.517(5) 0.3852(5) 0.3408(10) 0.0221(17) Uani 0.165(5) 1 d D . P B 2
C18A C 0.595(5) 0.3974(10) 0.2950(16) 0.0341(5) Uani 0.165(5) 1 d D . P B 2
H18A H 0.590997 0.384363 0.260142 0.041 Uiso 0.165(5) 1 calc R U P B 2
C19A C 0.681(7) 0.4307(10) 0.303(3) 0.0324(18) Uani 0.165(5) 1 d D . P B 2
H19A H 0.739677 0.443195 0.276859 0.039 Uiso 0.165(5) 1 calc R U P B 2
C20A C 0.656(7) 0.4399(13) 0.359(2) 0.0288(19) Uani 0.165(5) 1 d D . P B 2
H20A H 0.664674 0.464382 0.371551 0.035 Uiso 0.165(5) 1 calc R U P B 2
C27A C 0.2622(9) 0.4623(2) 0.3654(5) 0.0409(3) Uani 0.227(4) 1 d D U P C 2
C28A C 0.3088(10) 0.4808(3) 0.3179(3) 0.0411(2) Uani 0.227(4) 1 d D U P C 2
H28A H 0.281671 0.473446 0.279607 0.049 Uiso 0.227(4) 1 calc R U P C 2
C29A C 0.4024(14) 0.5123(3) 0.3333(4) 0.0411(3) Uani 0.227(4) 1 d D U P C 2
H29A H 0.444154 0.528094 0.306566 0.049 Uiso 0.227(4) 1 calc R U P C 2
C30A C 0.4242(14) 0.5169(4) 0.3916(6) 0.0411(3) Uani 0.227(4) 1 d D U P C 2
H30A H 0.483045 0.536251 0.409364 0.049 Uiso 0.227(4) 1 calc R U P C 2
C37A C 0.1199(9) 0.1257(2) 0.6057(7) 0.0334(11) Uani 0.164(5) 1 d D . P D 2
C38A C 0.1900(10) 0.1111(3) 0.6560(6) 0.0352(5) Uani 0.164(5) 1 d D . P D 2
H38A H 0.179503 0.121194 0.692600 0.042 Uiso 0.164(5) 1 calc R U P D 2
C39A C 0.2798(15) 0.0793(4) 0.6467(7) 0.0394(13) Uani 0.164(5) 1 d D . P D 2
H39A H 0.335752 0.065800 0.676237 0.047 Uiso 0.164(5) 1 calc R U P D 2
C40A C 0.2753(16) 0.0706(4) 0.5891(8) 0.0393(13) Uani 0.164(5) 1 d D . P D 2
H40A H 0.328326 0.050246 0.575080 0.047 Uiso 0.164(5) 1 calc R U P D 2
C2A C 0.6325(17) 0.1409(3) 0.6180(5) 0.0285(18) Uani 0.357(3) 1 d DG U P A 2
C1A C 0.555(2) 0.1488(4) 0.5635(5) 0.0270(17) Uani 0.357(3) 1 d DG U P A 2
H1A H 0.567938 0.133097 0.532240 0.032 Uiso 0.357(3) 1 calc R U P A 2
N1A N 0.460(3) 0.1802(5) 0.5558(7) 0.0259(10) Uani 0.357(3) 1 d G U P A 2
C4A C 0.441(2) 0.2037(4) 0.6026(8) 0.0272(15) Uani 0.357(3) 1 d G U P A 2
H4A H 0.376834 0.224634 0.597382 0.033 Uiso 0.357(3) 1 calc R U P A 2
C3A C 0.5180(15) 0.1958(3) 0.6571(7) 0.0273(17) Uani 0.357(3) 1 d G U P A 2
H3A H 0.505493 0.211485 0.688343 0.033 Uiso 0.357(3) 1 calc R U P A 2
N2A N 0.6138(15) 0.1644(3) 0.6648(5) 0.0327(17) Uani 0.357(3) 1 d DG U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.267(3) . ?
Cd1 O3 2.301(3) . ?
Cd1 O6 2.289(3) . ?
Cd1 O9 2.281(3) . ?
Cd1 N3 2.387(4) . ?
Cd1 N1 2.357(7) . ?
Cd1 N1A 2.364(12) . ?
Cd2 O4 2.308(3) 1_455 ?
Cd2 O5 2.301(3) . ?
Cd2 O7 2.293(3) . ?
Cd2 O10 2.277(3) . ?
Cd2 N5 2.314(4) . ?
Cd2 N7 2.370(4) . ?
F1 C43 1.342(5) . ?
F2 C44 1.338(6) . ?
F3 C45 1.340(5) . ?
F4 C46 1.349(5) . ?
F5 C47 1.345(6) . ?
F6 C50 1.348(6) . ?
F7 C51 1.350(7) . ?
F8 C52 1.338(6) . ?
F9 C53 1.339(6) . ?
F10 C54 1.336(6) . ?
F11 C57 1.350(6) . ?
F12 C58 1.339(6) . ?
F13 C59 1.337(6) . ?
F14 C60 1.342(6) . ?
F15 C61 1.341(6) . ?
F16 C64 1.341(5) . ?
F17 C65 1.333(6) . ?
F18 C66 1.337(5) . ?
F19 C67 1.343(5) . ?
F20 C68 1.340(6) . ?
O1 C41 1.238(6) . ?
O2 C41 1.262(5) . ?
O3 C48 1.246(6) . ?
O4 C48 1.259(5) . ?
O5 C55 1.233(5) . ?
O6 C55 1.266(5) . ?
O7 C62 1.254(6) . ?
O8 C62 1.241(6) . ?
O9 H9A 0.8427 . ?
O9 H9B 0.8473 . ?
O10 H10A 0.8411 . ?
O10 H10B 0.8437 . ?
N3 C12 1.326(6) . ?
N3 C14 1.352(6) . ?
N4 C11 1.338(6) . ?
N4 C13 1.338(7) . ?
N5 C22 1.337(6) . ?
N5 C24 1.335(6) . ?
N6 C21 1.344(7) . ?
N6 C23 1.340(7) . ?
N7 C32 1.326(6) . ?
N7 C34 1.338(6) . ?
N8 C31 1.351(7) . ?
N8 C33 1.334(7) . ?
C2 C1 1.3900 . ?
C2 N2 1.3900 . ?
C2 C5 1.452(6) . ?
C1 H1 0.9300 . ?
C1 N1 1.3900 . ?
N1 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 N2 1.3900 . ?
C11 C12 1.395(7) . ?
C11 C15 1.470(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.369(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.346(7) . ?
C16 H16 0.9300 . ?
C16 H16A 0.9300 . ?
C16 C17 1.440(5) . ?
C16 C17A 1.432(10) . ?
C21 C22 1.396(7) . ?
C21 C25 1.455(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.371(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.321(7) . ?
C26 H26 0.9300 . ?
C26 H26A 0.9300 . ?
C26 C27 1.436(5) . ?
C26 C27A 1.446(8) . ?
C31 C32 1.384(7) . ?
C31 C35 1.466(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.375(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.336(7) . ?
C36 H36 0.9300 . ?
C36 H36A 0.9300 . ?
C36 C37 1.440(5) . ?
C36 C37A 1.432(8) . ?
C41 C42 1.522(6) . ?
C42 C43 1.378(7) . ?
C42 C47 1.386(7) . ?
C43 C44 1.381(7) . ?
C44 C45 1.374(7) . ?
C45 C46 1.374(7) . ?
C46 C47 1.374(7) . ?
C48 C49 1.523(6) . ?
C49 C50 1.382(7) . ?
C49 C54 1.387(7) . ?
C50 C51 1.384(7) . ?
C51 C52 1.382(9) . ?
C52 C53 1.375(9) . ?
C53 C54 1.380(7) . ?
C55 C56 1.522(6) . ?
C56 C57 1.373(7) . ?
C56 C61 1.377(6) . ?
C57 C58 1.382(7) . ?
C58 C59 1.374(8) . ?
C59 C60 1.366(8) . ?
C60 C61 1.386(7) . ?
C62 C63 1.520(6) . ?
C63 C64 1.381(7) . ?
C63 C68 1.382(7) . ?
C64 C65 1.388(7) . ?
C65 C66 1.379(7) . ?
C66 C67 1.367(7) . ?
C67 C68 1.386(6) . ?
S1 C7 1.747(7) . ?
S1 C10 1.696(7) . ?
S2 C17 1.733(5) . ?
S2 C20 1.704(6) . ?
S3 C27 1.729(6) . ?
S3 C30 1.709(6) . ?
S4 C37 1.728(6) . ?
S4 C40 1.706(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.452(8) . ?
C7 C8 1.434(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(8) . ?
C10 H10 0.9300 . ?
C17 C18 1.368(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.410(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(7) . ?
C20 H20 0.9300 . ?
C27 C28 1.305(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.355(8) . ?
C30 H30 0.9300 . ?
C37 C38 1.371(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.415(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(7) . ?
C40 H40 0.9300 . ?
S1A C7A 1.734(9) . ?
S1A C10A 1.693(9) . ?
S2A C17A 1.731(10) . ?
S2A C20A 1.671(10) . ?
S3A C27A 1.719(9) . ?
S3A C30A 1.685(9) . ?
S4A C37A 1.729(9) . ?
S4A C40A 1.675(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.29(2) . ?
C5A C2A 1.458(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.436(9) . ?
C7A C8A 1.363(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.405(10) . ?
C9A H9AA 0.9300 . ?
C9A C10A 1.356(10) . ?
C10A H10C 0.9300 . ?
C17A C18A 1.361(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.402(10) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.360(10) . ?
C20A H20A 0.9300 . ?
C27A C28A 1.368(8) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.408(9) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.348(10) . ?
C30A H30A 0.9300 . ?
C37A C38A 1.358(9) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.400(10) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.361(10) . ?
C40A H40A 0.9300 . ?
C2A C1A 1.3900 . ?
C2A N2A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A N1A 1.3900 . ?
N1A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A N2A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 97.89(11) . . ?
O2 Cd1 O6 173.73(11) . . ?
O2 Cd1 O9 86.83(11) . . ?
O2 Cd1 N3 91.71(13) . . ?
O2 Cd1 N1 90.3(2) . . ?
O2 Cd1 N1A 87.5(4) . . ?
O3 Cd1 N3 84.53(13) . . ?
O3 Cd1 N1 86.0(3) . . ?
O3 Cd1 N1A 84.5(6) . . ?
O6 Cd1 O3 79.05(11) . . ?
O6 Cd1 N3 93.43(12) . . ?
O6 Cd1 N1 84.1(2) . . ?
O6 Cd1 N1A 86.8(4) . . ?
O9 Cd1 O3 169.67(11) . . ?
O9 Cd1 O6 97.09(11) . . ?
O9 Cd1 N3 86.16(12) . . ?
O9 Cd1 N1 103.2(3) . . ?
O9 Cd1 N1A 104.9(6) . . ?
N1 Cd1 N3 170.5(3) . . ?
N1A Cd1 N3 168.8(6) . . ?
O4 Cd2 N5 87.11(12) 1_455 . ?
O4 Cd2 N7 95.44(12) 1_455 . ?
O5 Cd2 O4 79.74(10) . 1_455 ?
O5 Cd2 N5 87.77(12) . . ?
O5 Cd2 N7 84.83(12) . . ?
O7 Cd2 O4 173.55(11) . 1_455 ?
O7 Cd2 O5 95.16(11) . . ?
O7 Cd2 N5 88.75(12) . . ?
O7 Cd2 N7 87.98(13) . . ?
O10 Cd2 O4 99.17(10) . 1_455 ?
O10 Cd2 O5 170.66(12) . . ?
O10 Cd2 O7 86.50(11) . . ?
O10 Cd2 N5 101.47(12) . . ?
O10 Cd2 N7 86.05(12) . . ?
N5 Cd2 N7 171.61(13) . . ?
C41 O2 Cd1 127.8(3) . . ?
C48 O3 Cd1 135.7(3) . . ?
C48 O4 Cd2 120.1(3) . 1_655 ?
C55 O5 Cd2 137.0(3) . . ?
C55 O6 Cd1 122.2(3) . . ?
C62 O7 Cd2 127.5(3) . . ?
Cd1 O9 H9A 110.7 . . ?
Cd1 O9 H9B 94.8 . . ?
H9A O9 H9B 108.7 . . ?
Cd2 O10 H10A 117.2 . . ?
Cd2 O10 H10B 98.9 . . ?
H10A O10 H10B 109.6 . . ?
C12 N3 Cd1 119.8(3) . . ?
C12 N3 C14 115.9(4) . . ?
C14 N3 Cd1 124.3(3) . . ?
C11 N4 C13 116.0(5) . . ?
C22 N5 Cd2 120.6(3) . . ?
C24 N5 Cd2 122.2(3) . . ?
C24 N5 C22 117.0(4) . . ?
C23 N6 C21 116.4(5) . . ?
C32 N7 Cd2 119.5(3) . . ?
C32 N7 C34 116.5(4) . . ?
C34 N7 Cd2 123.8(3) . . ?
C33 N8 C31 115.7(5) . . ?
C1 C2 N2 120.0 . . ?
C1 C2 C5 121.1(4) . . ?
N2 C2 C5 118.8(4) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 N1 Cd1 112.2(4) . . ?
C4 N1 Cd1 125.8(4) . . ?
C4 N1 C1 120.0 . . ?
N1 C4 H4 120.0 . . ?
C3 C4 N1 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
N2 C3 C4 120.0 . . ?
N2 C3 H3 120.0 . . ?
C3 N2 C2 120.0 . . ?
N4 C11 C12 120.5(4) . . ?
N4 C11 C15 117.2(4) . . ?
C12 C11 C15 122.3(4) . . ?
N3 C12 C11 123.3(4) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N4 C13 H13 118.2 . . ?
N4 C13 C14 123.5(5) . . ?
C14 C13 H13 118.2 . . ?
N3 C14 C13 120.8(5) . . ?
N3 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C11 C15 H15 117.8 . . ?
C16 C15 C11 124.4(5) . . ?
C16 C15 H15 117.8 . . ?
C15 C16 H16 116.3 . . ?
C15 C16 H16A 116.9 . . ?
C15 C16 C17 127.4(5) . . ?
C15 C16 C17A 126.1(9) . . ?
C17 C16 H16 116.3 . . ?
C17A C16 H16A 116.9 . . ?
N6 C21 C22 120.7(4) . . ?
N6 C21 C25 115.4(5) . . ?
C22 C21 C25 123.9(5) . . ?
N5 C22 C21 121.8(4) . . ?
N5 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N6 C23 H23 118.7 . . ?
N6 C23 C24 122.7(5) . . ?
C24 C23 H23 118.7 . . ?
N5 C24 C23 121.3(4) . . ?
N5 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C21 C25 H25 117.0 . . ?
C26 C25 C21 125.9(5) . . ?
C26 C25 H25 117.0 . . ?
C25 C26 H26 116.6 . . ?
C25 C26 H26A 118.7 . . ?
C25 C26 C27 126.7(5) . . ?
C25 C26 C27A 122.6(6) . . ?
C27 C26 H26 116.6 . . ?
C27A C26 H26A 118.7 . . ?
N8 C31 C32 120.3(4) . . ?
N8 C31 C35 117.3(5) . . ?
C32 C31 C35 122.3(5) . . ?
N7 C32 C31 123.3(5) . . ?
N7 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
N8 C33 H33 118.2 . . ?
N8 C33 C34 123.6(5) . . ?
C34 C33 H33 118.2 . . ?
N7 C34 C33 120.6(4) . . ?
N7 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C31 C35 H35 118.4 . . ?
C36 C35 C31 123.2(5) . . ?
C36 C35 H35 118.4 . . ?
C35 C36 H36 116.1 . . ?
C35 C36 H36A 118.6 . . ?
C35 C36 C37 127.7(5) . . ?
C35 C36 C37A 122.8(8) . . ?
C37 C36 H36 116.1 . . ?
C37A C36 H36A 118.6 . . ?
O1 C41 O2 127.7(4) . . ?
O1 C41 C42 117.0(4) . . ?
O2 C41 C42 115.4(4) . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 C47 117.0(4) . . ?
C47 C42 C41 122.0(4) . . ?
F1 C43 C42 120.1(4) . . ?
F1 C43 C44 117.9(4) . . ?
C42 C43 C44 122.0(4) . . ?
F2 C44 C43 121.0(5) . . ?
F2 C44 C45 119.5(4) . . ?
C45 C44 C43 119.5(5) . . ?
F3 C45 C44 119.7(5) . . ?
F3 C45 C46 120.3(5) . . ?
C44 C45 C46 120.0(4) . . ?
F4 C46 C45 120.0(4) . . ?
F4 C46 C47 120.5(4) . . ?
C45 C46 C47 119.6(4) . . ?
F5 C47 C42 120.1(4) . . ?
F5 C47 C46 117.9(4) . . ?
C46 C47 C42 122.0(4) . . ?
O3 C48 O4 125.8(4) . . ?
O3 C48 C49 118.2(4) . . ?
O4 C48 C49 116.0(4) . . ?
C50 C49 C48 120.7(4) . . ?
C50 C49 C54 117.8(4) . . ?
C54 C49 C48 121.5(4) . . ?
F6 C50 C49 120.4(4) . . ?
F6 C50 C51 118.0(5) . . ?
C49 C50 C51 121.6(5) . . ?
F7 C51 C50 120.1(5) . . ?
F7 C51 C52 120.5(5) . . ?
C52 C51 C50 119.4(6) . . ?
F8 C52 C51 119.8(6) . . ?
F8 C52 C53 120.3(5) . . ?
C53 C52 C51 120.0(5) . . ?
F9 C53 C52 120.0(5) . . ?
F9 C53 C54 120.1(6) . . ?
C52 C53 C54 119.9(5) . . ?
F10 C54 C49 120.1(4) . . ?
F10 C54 C53 118.5(5) . . ?
C53 C54 C49 121.3(5) . . ?
O5 C55 O6 125.6(4) . . ?
O5 C55 C56 119.9(4) . . ?
O6 C55 C56 114.5(4) . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 C61 117.5(4) . . ?
C61 C56 C55 121.4(4) . . ?
F11 C57 C56 119.8(4) . . ?
F11 C57 C58 118.1(5) . . ?
C56 C57 C58 122.0(5) . . ?
F12 C58 C57 120.1(5) . . ?
F12 C58 C59 120.7(5) . . ?
C59 C58 C57 119.2(5) . . ?
F13 C59 C58 120.0(5) . . ?
F13 C59 C60 119.8(5) . . ?
C60 C59 C58 120.2(5) . . ?
F14 C60 C59 120.5(5) . . ?
F14 C60 C61 119.9(5) . . ?
C59 C60 C61 119.6(5) . . ?
F15 C61 C56 120.5(4) . . ?
F15 C61 C60 118.0(4) . . ?
C56 C61 C60 121.5(5) . . ?
O7 C62 C63 115.3(4) . . ?
O8 C62 O7 127.6(4) . . ?
O8 C62 C63 117.1(4) . . ?
C64 C63 C62 121.3(4) . . ?
C64 C63 C68 117.4(4) . . ?
C68 C63 C62 121.3(4) . . ?
F16 C64 C63 120.2(4) . . ?
F16 C64 C65 117.8(4) . . ?
C63 C64 C65 122.0(4) . . ?
F17 C65 C64 120.4(5) . . ?
F17 C65 C66 120.6(4) . . ?
C66 C65 C64 119.0(5) . . ?
F18 C66 C65 119.9(4) . . ?
F18 C66 C67 120.0(4) . . ?
C67 C66 C65 120.1(4) . . ?
F19 C67 C66 119.8(4) . . ?
F19 C67 C68 120.1(4) . . ?
C66 C67 C68 120.1(4) . . ?
F20 C68 C63 120.1(4) . . ?
F20 C68 C67 118.6(4) . . ?
C63 C68 C67 121.4(4) . . ?
C10 S1 C7 90.8(4) . . ?
C20 S2 C17 91.7(3) . . ?
C30 S3 C27 92.4(3) . . ?
C40 S4 C37 91.4(3) . . ?
C2 C5 H5 116.6 . . ?
C6 C5 C2 126.8(7) . . ?
C6 C5 H5 116.6 . . ?
C5 C6 H6 117.3 . . ?
C5 C6 C7 125.4(7) . . ?
C7 C6 H6 117.3 . . ?
C6 C7 S1 119.8(6) . . ?
C8 C7 S1 112.9(6) . . ?
C8 C7 C6 127.3(7) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.3(8) . . ?
C9 C8 H8 126.3 . . ?
C8 C9 H9 121.9 . . ?
C10 C9 C8 116.3(8) . . ?
C10 C9 H9 121.9 . . ?
S1 C10 H10 123.7 . . ?
C9 C10 S1 112.7(7) . . ?
C9 C10 H10 123.7 . . ?
C16 C17 S2 124.1(4) . . ?
C18 C17 C16 126.9(6) . . ?
C18 C17 S2 108.8(5) . . ?
C17 C18 H18 122.1 . . ?
C17 C18 C19 115.8(8) . . ?
C19 C18 H18 122.1 . . ?
C18 C19 H19 125.2 . . ?
C20 C19 C18 109.6(8) . . ?
C20 C19 H19 125.2 . . ?
S2 C20 H20 123.2 . . ?
C19 C20 S2 113.7(7) . . ?
C19 C20 H20 123.2 . . ?
C26 C27 S3 123.8(5) . . ?
C28 C27 C26 130.1(6) . . ?
C28 C27 S3 106.0(5) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(8) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 126.6 . . ?
C30 C29 C28 106.9(7) . . ?
C30 C29 H29 126.6 . . ?
S3 C30 H30 123.6 . . ?
C29 C30 S3 112.9(5) . . ?
C29 C30 H30 123.6 . . ?
C36 C37 S4 122.4(5) . . ?
C38 C37 C36 126.6(6) . . ?
C38 C37 S4 111.0(5) . . ?
C37 C38 H38 123.5 . . ?
C37 C38 C39 112.9(7) . . ?
C39 C38 H38 123.5 . . ?
C38 C39 H39 124.0 . . ?
C40 C39 C38 111.9(6) . . ?
C40 C39 H39 124.0 . . ?
S4 C40 H40 123.6 . . ?
C39 C40 S4 112.7(5) . . ?
C39 C40 H40 123.6 . . ?
C10A S1A C7A 91.3(7) . . ?
C20A S2A C17A 85(2) . . ?
C30A S3A C27A 91.4(5) . . ?
C40A S4A C37A 90.9(6) . . ?
C6A C5A H5A 115.9 . . ?
C6A C5A C2A 128.2(11) . . ?
C2A C5A H5A 115.9 . . ?
C5A C6A H6A 115.7 . . ?
C5A C6A C7A 128.7(13) . . ?
C7A C6A H6A 115.7 . . ?
C6A C7A S1A 123.0(11) . . ?
C8A C7A S1A 110.9(11) . . ?
C8A C7A C6A 125.7(12) . . ?
C7A C8A H8A 123.9 . . ?
C7A C8A C9A 112.1(16) . . ?
C9A C8A H8A 123.9 . . ?
C8A C9A H9AA 123.6 . . ?
C10A C9A C8A 112.8(16) . . ?
C10A C9A H9AA 123.6 . . ?
S1A C10A H10C 123.9 . . ?
C9A C10A S1A 112.2(12) . . ?
C9A C10A H10C 123.9 . . ?
C16 C17A S2A 116.4(13) . . ?
C18A C17A C16 121(3) . . ?
C18A C17A S2A 107(2) . . ?
C17A C18A H18A 121.5 . . ?
C17A C18A C19A 117(4) . . ?
C19A C18A H18A 121.5 . . ?
C18A C19A H19A 128.9 . . ?
C20A C19A C18A 102(5) . . ?
C20A C19A H19A 128.9 . . ?
S2A C20A H20A 121.3 . . ?
C19A C20A S2A 117(4) . . ?
C19A C20A H20A 121.3 . . ?
C26 C27A S3A 116.1(7) . . ?
C28A C27A C26 133.0(9) . . ?
C28A C27A S3A 110.8(5) . . ?
C27A C28A H28A 123.7 . . ?
C27A C28A C29A 112.6(4) . . ?
C29A C28A H28A 123.7 . . ?
C28A C29A H29A 124.1 . . ?
C30A C29A C28A 111.9(5) . . ?
C30A C29A H29A 124.1 . . ?
S3A C30A H30A 123.3 . . ?
C29A C30A S3A 113.3(8) . . ?
C29A C30A H30A 123.3 . . ?
C36 C37A S4A 117.4(10) . . ?
C38A C37A C36 129.8(10) . . ?
C38A C37A S4A 111.2(7) . . ?
C37A C38A H38A 123.7 . . ?
C37A C38A C39A 112.6(8) . . ?
C39A C38A H38A 123.7 . . ?
C38A C39A H39A 124.1 . . ?
C40A C39A C38A 111.8(9) . . ?
C40A C39A H39A 124.1 . . ?
S4A C40A H40A 123.3 . . ?
C39A C40A S4A 113.4(10) . . ?
C39A C40A H40A 123.3 . . ?
C1A C2A C5A 121.1(5) . . ?
C1A C2A N2A 120.0 . . ?
N2A C2A C5A 118.6(5) . . ?
C2A C1A H1A 120.0 . . ?
N1A C1A C2A 120.0 . . ?
N1A C1A H1A 120.0 . . ?
C1A N1A Cd1 126.9(8) . . ?
C1A N1A C4A 120.0 . . ?
C4A N1A Cd1 111.9(7) . . ?
N1A C4A H4A 120.0 . . ?
C3A C4A N1A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A N2A 120.0 . . ?
N2A C3A H3A 120.0 . . ?
C3A N2A C2A 120.0 . . ?

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 C41 O1 -0.3(8) . . . . ?
Cd1 O2 C41 C42 179.3(3) . . . . ?
Cd1 O3 C48 O4 153.6(3) . . . . ?
Cd1 O3 C48 C49 -27.6(6) . . . . ?
Cd1 O6 C55 O5 -5.9(6) . . . . ?
Cd1 O6 C55 C56 176.3(3) . . . . ?
Cd1 N3 C12 C11 -179.0(4) . . . . ?
Cd1 N3 C14 C13 179.5(4) . . . . ?
Cd1 N1 C4 C3 -162.8(8) . . . . ?
Cd1 N1A C4A C3A -168.2(14) . . . . ?
Cd2 O4 C48 O3 -3.0(6) 1_655 . . . ?
Cd2 O4 C48 C49 178.2(3) 1_655 . . . ?
Cd2 O5 C55 O6 153.6(3) . . . . ?
Cd2 O5 C55 C56 -28.7(7) . . . . ?
Cd2 O7 C62 O8 -7.0(7) . . . . ?
Cd2 O7 C62 C63 171.6(3) . . . . ?
Cd2 N5 C22 C21 172.1(3) . . . . ?
Cd2 N5 C24 C23 -175.3(4) . . . . ?
Cd2 N7 C32 C31 173.8(4) . . . . ?
Cd2 N7 C34 C33 -173.5(4) . . . . ?
F1 C43 C44 F2 -0.1(7) . . . . ?
F1 C43 C44 C45 179.5(4) . . . . ?
F2 C44 C45 F3 -0.2(8) . . . . ?
F2 C44 C45 C46 179.3(5) . . . . ?
F3 C45 C46 F4 -0.6(8) . . . . ?
F3 C45 C46 C47 179.0(5) . . . . ?
F4 C46 C47 F5 -0.3(8) . . . . ?
F4 C46 C47 C42 -179.4(5) . . . . ?
F6 C50 C51 F7 -1.1(7) . . . . ?
F6 C50 C51 C52 179.2(4) . . . . ?
F7 C51 C52 F8 -0.4(8) . . . . ?
F7 C51 C52 C53 -179.7(5) . . . . ?
F8 C52 C53 F9 1.6(8) . . . . ?
F8 C52 C53 C54 -177.6(4) . . . . ?
F9 C53 C54 F10 -0.4(7) . . . . ?
F9 C53 C54 C49 178.8(4) . . . . ?
F11 C57 C58 F12 -2.2(7) . . . . ?
F11 C57 C58 C59 179.0(4) . . . . ?
F12 C58 C59 F13 2.0(8) . . . . ?
F12 C58 C59 C60 -177.9(5) . . . . ?
F13 C59 C60 F14 0.1(7) . . . . ?
F13 C59 C60 C61 179.7(4) . . . . ?
F14 C60 C61 F15 -0.8(6) . . . . ?
F14 C60 C61 C56 179.2(4) . . . . ?
F16 C64 C65 F17 -1.0(7) . . . . ?
F16 C64 C65 C66 179.5(4) . . . . ?
F17 C65 C66 F18 -1.1(7) . . . . ?
F17 C65 C66 C67 179.3(5) . . . . ?
F18 C66 C67 F19 1.5(7) . . . . ?
F18 C66 C67 C68 -179.0(4) . . . . ?
F19 C67 C68 F20 -1.1(7) . . . . ?
F19 C67 C68 C63 -179.9(4) . . . . ?
O1 C41 C42 C43 56.5(7) . . . . ?
O1 C41 C42 C47 -124.8(5) . . . . ?
O2 C41 C42 C43 -123.1(5) . . . . ?
O2 C41 C42 C47 55.6(7) . . . . ?
O3 C48 C49 C50 111.3(5) . . . . ?
O3 C48 C49 C54 -68.8(6) . . . . ?
O4 C48 C49 C50 -69.7(5) . . . . ?
O4 C48 C49 C54 110.2(5) . . . . ?
O5 C55 C56 C57 113.8(5) . . . . ?
O5 C55 C56 C61 -69.0(6) . . . . ?
O6 C55 C56 C57 -68.2(5) . . . . ?
O6 C55 C56 C61 108.9(5) . . . . ?
O7 C62 C63 C64 -119.4(5) . . . . ?
O7 C62 C63 C68 59.4(6) . . . . ?
O8 C62 C63 C64 59.4(6) . . . . ?
O8 C62 C63 C68 -121.8(5) . . . . ?
N4 C11 C12 N3 -1.1(8) . . . . ?
N4 C11 C15 C16 174.7(5) . . . . ?
N4 C13 C14 N3 0.0(9) . . . . ?
N6 C21 C22 N5 3.8(7) . . . . ?
N6 C21 C25 C26 -175.1(5) . . . . ?
N6 C23 C24 N5 3.0(8) . . . . ?
N8 C31 C32 N7 -0.4(8) . . . . ?
N8 C31 C35 C36 160.9(5) . . . . ?
N8 C33 C34 N7 0.3(9) . . . . ?
C2 C1 N1 Cd1 165.0(7) . . . . ?
C2 C1 N1 C4 0.0 . . . . ?
C2 C5 C6 C7 179.9(8) . . . . ?
C1 C2 N2 C3 0.0 . . . . ?
C1 C2 C5 C6 176.2(8) . . . . ?
C1 N1 C4 C3 0.0 . . . . ?
N1 C4 C3 N2 0.0 . . . . ?
C4 C3 N2 C2 0.0 . . . . ?
N2 C2 C1 N1 0.0 . . . . ?
N2 C2 C5 C6 -1.3(12) . . . . ?
C11 N4 C13 C14 -0.7(9) . . . . ?
C11 C15 C16 C17 173.2(5) . . . . ?
C11 C15 C16 C17A -172(3) . . . . ?
C12 N3 C14 C13 0.2(7) . . . . ?
C12 C11 C15 C16 -7.7(8) . . . . ?
C13 N4 C11 C12 1.2(8) . . . . ?
C13 N4 C11 C15 178.9(5) . . . . ?
C14 N3 C12 C11 0.3(7) . . . . ?
C15 C11 C12 N3 -178.6(4) . . . . ?
C15 C16 C17 S2 -1.1(8) . . . . ?
C15 C16 C17 C18 174.2(10) . . . . ?
C15 C16 C17A S2A -179.3(16) . . . . ?
C15 C16 C17A C18A -46(5) . . . . ?
C16 C17 C18 C19 177.1(8) . . . . ?
C16 C17A C18A C19A -159(4) . . . . ?
C21 N6 C23 C24 -1.6(8) . . . . ?
C21 C25 C26 C27 179.9(6) . . . . ?
C21 C25 C26 C27A 177.4(6) . . . . ?
C22 N5 C24 C23 -0.8(7) . . . . ?
C22 C21 C25 C26 4.9(8) . . . . ?
C23 N6 C21 C22 -1.7(7) . . . . ?
C23 N6 C21 C25 178.3(5) . . . . ?
C24 N5 C22 C21 -2.5(6) . . . . ?
C25 C21 C22 N5 -176.2(4) . . . . ?
C25 C26 C27 S3 -1.9(10) . . . . ?
C25 C26 C27 C28 -177.9(8) . . . . ?
C25 C26 C27A S3A 179.9(5) . . . . ?
C25 C26 C27A C28A -0.5(11) . . . . ?
C26 C27 C28 C29 -179.3(8) . . . . ?
C26 C27A C28A C29A -179.5(10) . . . . ?
C31 N8 C33 C34 -1.8(9) . . . . ?
C31 C35 C36 C37 176.9(5) . . . . ?
C31 C35 C36 C37A -175.6(6) . . . . ?
C32 N7 C34 C33 1.1(7) . . . . ?
C32 C31 C35 C36 -21.7(8) . . . . ?
C33 N8 C31 C32 1.8(8) . . . . ?
C33 N8 C31 C35 179.3(5) . . . . ?
C34 N7 C32 C31 -1.0(7) . . . . ?
C35 C31 C32 N7 -177.8(5) . . . . ?
C35 C36 C37 S4 -3.7(9) . . . . ?
C35 C36 C37 C38 174.7(8) . . . . ?
C35 C36 C37A S4A -170.0(6) . . . . ?
C35 C36 C37A C38A -5.7(11) . . . . ?
C36 C37 C38 C39 178.4(6) . . . . ?
C36 C37A C38A C39A -165.1(11) . . . . ?
C41 C42 C43 F1 -0.3(7) . . . . ?
C41 C42 C43 C44 178.7(4) . . . . ?
C41 C42 C47 F5 1.4(7) . . . . ?
C41 C42 C47 C46 -179.5(5) . . . . ?
C42 C43 C44 F2 -179.0(5) . . . . ?
C42 C43 C44 C45 0.6(8) . . . . ?
C43 C42 C47 F5 -179.8(4) . . . . ?
C43 C42 C47 C46 -0.7(7) . . . . ?
C43 C44 C45 F3 -179.8(5) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C44 C45 C46 F4 180.0(5) . . . . ?
C44 C45 C46 C47 -0.5(8) . . . . ?
C45 C46 C47 F5 -179.8(5) . . . . ?
C45 C46 C47 C42 1.0(8) . . . . ?
C47 C42 C43 F1 -179.0(4) . . . . ?
C47 C42 C43 C44 -0.1(7) . . . . ?
C48 C49 C50 F6 0.3(6) . . . . ?
C48 C49 C50 C51 -179.1(4) . . . . ?
C48 C49 C54 F10 0.0(7) . . . . ?
C48 C49 C54 C53 -179.2(4) . . . . ?
C49 C50 C51 F7 178.3(4) . . . . ?
C49 C50 C51 C52 -1.4(7) . . . . ?
C50 C49 C54 F10 179.9(4) . . . . ?
C50 C49 C54 C53 0.7(7) . . . . ?
C50 C51 C52 F8 179.3(5) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
C51 C52 C53 F9 -179.2(5) . . . . ?
C51 C52 C53 C54 1.6(8) . . . . ?
C52 C53 C54 F10 178.8(4) . . . . ?
C52 C53 C54 C49 -2.1(7) . . . . ?
C54 C49 C50 F6 -179.6(4) . . . . ?
C54 C49 C50 C51 1.0(7) . . . . ?
C55 C56 C57 F11 -2.5(6) . . . . ?
C55 C56 C57 C58 177.1(4) . . . . ?
C55 C56 C61 F15 3.4(6) . . . . ?
C55 C56 C61 C60 -176.5(4) . . . . ?
C56 C57 C58 F12 178.2(4) . . . . ?
C56 C57 C58 C59 -0.7(8) . . . . ?
C57 C56 C61 F15 -179.3(4) . . . . ?
C57 C56 C61 C60 0.7(7) . . . . ?
C57 C58 C59 F13 -179.2(4) . . . . ?
C57 C58 C59 C60 0.9(8) . . . . ?
C58 C59 C60 F14 180.0(4) . . . . ?
C58 C59 C60 C61 -0.3(8) . . . . ?
C59 C60 C61 F15 179.6(4) . . . . ?
C59 C60 C61 C56 -0.5(7) . . . . ?
C61 C56 C57 F11 -179.8(4) . . . . ?
C61 C56 C57 C58 -0.1(7) . . . . ?
C62 C63 C64 F16 0.6(7) . . . . ?
C62 C63 C64 C65 179.3(4) . . . . ?
C62 C63 C68 F20 1.2(7) . . . . ?
C62 C63 C68 C67 -179.9(4) . . . . ?
C63 C64 C65 F17 -179.8(4) . . . . ?
C63 C64 C65 C66 0.7(8) . . . . ?
C64 C63 C68 F20 -179.9(4) . . . . ?
C64 C63 C68 C67 -1.1(7) . . . . ?
C64 C65 C66 F18 178.4(4) . . . . ?
C64 C65 C66 C67 -1.2(7) . . . . ?
C65 C66 C67 F19 -178.9(4) . . . . ?
C65 C66 C67 C68 0.6(7) . . . . ?
C66 C67 C68 F20 179.4(4) . . . . ?
C66 C67 C68 C63 0.6(7) . . . . ?
C68 C63 C64 F16 -178.3(4) . . . . ?
C68 C63 C64 C65 0.5(7) . . . . ?
S1 C7 C8 C9 1.4(11) . . . . ?
S2 C17 C18 C19 -7.0(15) . . . . ?
S3 C27 C28 C29 4.2(10) . . . . ?
S4 C37 C38 C39 -3.1(10) . . . . ?
C5 C2 C1 N1 -177.5(8) . . . . ?
C5 C2 N2 C3 177.5(8) . . . . ?
C5 C6 C7 S1 7.4(12) . . . . ?
C5 C6 C7 C8 -173.6(9) . . . . ?
C6 C7 C8 C9 -177.6(9) . . . . ?
C7 S1 C10 C9 -0.3(9) . . . . ?
C7 C8 C9 C10 -1.7(14) . . . . ?
C8 C9 C10 S1 1.2(14) . . . . ?
C10 S1 C7 C6 178.4(8) . . . . ?
C10 S1 C7 C8 -0.7(8) . . . . ?
C17 S2 C20 C19 0.7(7) . . . . ?
C17 C18 C19 C20 7.6(16) . . . . ?
C18 C19 C20 S2 -4.6(12) . . . . ?
C20 S2 C17 C16 179.5(6) . . . . ?
C20 S2 C17 C18 3.5(9) . . . . ?
C27 S3 C30 C29 1.0(6) . . . . ?
C27 C28 C29 C30 -3.5(11) . . . . ?
C28 C29 C30 S3 0.9(8) . . . . ?
C30 S3 C27 C26 -179.5(6) . . . . ?
C30 S3 C27 C28 -2.7(7) . . . . ?
C37 S4 C40 C39 -2.1(6) . . . . ?
C37 C38 C39 C40 1.6(10) . . . . ?
C38 C39 C40 S4 0.7(8) . . . . ?
C40 S4 C37 C36 -178.5(5) . . . . ?
C40 S4 C37 C38 2.9(7) . . . . ?
S1A C7A C8A C9A -8(2) . . . . ?
S2A C17A C18A C19A -22(5) . . . . ?
S3A C27A C28A C29A 0.00(2) . . . . ?
S4A C37A C38A C39A 0.00(2) . . . . ?
C5A C6A C7A S1A 9(3) . . . . ?
C5A C6A C7A C8A -178(2) . . . . ?
C5A C2A C1A N1A 174.3(16) . . . . ?
C5A C2A N2A C3A -174.4(15) . . . . ?
C6A C5A C2A C1A -6(2) . . . . ?
C6A C5A C2A N2A 168.7(15) . . . . ?
C6A C7A C8A C9A 178.5(18) . . . . ?
C7A S1A C10A C9A 1.4(16) . . . . ?
C7A C8A C9A C10A 9(3) . . . . ?
C8A C9A C10A S1A -6(2) . . . . ?
C10A S1A C7A C6A 177.6(15) . . . . ?
C10A S1A C7A C8A 3.8(17) . . . . ?
C17A S2A C20A C19A -31(5) . . . . ?
C17A C18A C19A C20A 0(6) . . . . ?
C18A C19A C20A S2A 23(6) . . . . ?
C20A S2A C17A C16 167(4) . . . . ?
C20A S2A C17A C18A 27(4) . . . . ?
C27A S3A C30A C29A 0.00(4) . . . . ?
C27A C28A C29A C30A 0.00(4) . . . . ?
C28A C29A C30A S3A 0.00(5) . . . . ?
C30A S3A C27A C26 179.6(8) . . . . ?
C30A S3A C27A C28A 0.000(16) . . . . ?
C37A S4A C40A C39A 0.00(4) . . . . ?
C37A C38A C39A C40A 0.00(4) . . . . ?
C38A C39A C40A S4A 0.00(5) . . . . ?
C40A S4A C37A C36 167.1(9) . . . . ?
C40A S4A C37A C38A 0.000(17) . . . . ?
C2A C5A C6A C7A 177.3(16) . . . . ?
C2A C1A N1A Cd1 166.2(16) . . . . ?
C2A C1A N1A C4A 0.0 . . . . ?
C1A C2A N2A C3A 0.0 . . . . ?
C1A N1A C4A C3A 0.0 . . . . ?
N1A C4A C3A N2A 0.0 . . . . ?
C4A C3A N2A C2A 0.0 . . . . ?
N2A C2A C1A N1A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 8.649
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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 2491146'
loop_
_audit_author_name
_audit_author_address
'Xiu-Guang Wang'
;Tianjin normal University
China
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Cd N4 O5 S2'
_chemical_formula_sum            'C34 H28 Cd N4 O5 S2'
_chemical_formula_weight         749.12
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   13.7335(11)
_cell_length_b                   20.0531(16)
_cell_length_c                   12.0778(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3326.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0606 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.9252.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2762
_reflns_number_total             4120
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+6.9140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C10
 2.27 with sigma of 0.01
 C5A-C1 = C5-C1
 1.46 with sigma of 0.01
 C7-C8
 2.62 with sigma of 0.01
 C6-C7A = C7-C6
 1.45 with sigma of 0.01
 S1A-C7A = S1A-C8A = S1-C8 = S1-C7
 1.82 with sigma of 0.01
 C6A-C5A = C6-C5
 1.34 with sigma of 0.01
 C9-C10 = C7-C10 = C8-C9 = C9A-C8A = C9A-C10A = C7A-C10A
 1.38 with sigma of 0.01
 C6-C10
 2.462 with sigma of 0.01
 C6A-C10A
 2.462 with sigma of 0.01
 C5-C4
 2.5 with sigma of 0.01
 C5-N2
 2.5 with sigma of 0.01
 C5A-C4A
 2.5 with sigma of 0.01
 C5A-N2A
 2.5 with sigma of 0.01
 C6A-C7A
 1.45 with sigma of 0.01
 C1-C5A \\sim C1A-C5A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5A
 with sigma of 0.04
 C4-C5A \\sim C4A-C5A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5
 with sigma of 0.02
 Cd1-N1 \\sim Cd1-N1A
 with sigma of 0.02
 N1-C4 \\sim N1A-C4A
 with sigma of 0.02
 N1-C3 \\sim N1A-C3A
 with sigma of 0.02
 N2-C1 \\sim N2A-C1A
 with sigma of 0.02
 N2-C2 \\sim N2A-C2A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5
 with sigma of 0.04
 C4-C1 \\sim C4A-C1A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5
 with sigma of 0.04
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 Cd1-C4 \\sim Cd1-C4A
 with sigma of 0.04
 Cd1-C3 \\sim Cd1-C3A
 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 N2-C4 \\sim N2A-C4A
 with sigma of 0.04
 N2-C3 \\sim N2A-C3A
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.04
 C11-C17 \\sim C11A-C17
 with sigma of 0.02
 C11-C16 \\sim C11A-C16A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C17-C16 \\sim C17-C16A
 with sigma of 0.04
 C17-C12 \\sim C17-C12A
 with sigma of 0.04
 C16-C12 \\sim C16A-C12A
 with sigma of 0.04
 C16-C14 \\sim C16A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
3. Restrained planarity
 C9, C8, S1, C7, C10
 with sigma of 0.002
 S1A, C7A, C10A, C9A, C8A
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) = Uanis(C5A)
Uanis(C7) = Uanis(C7A)
Uanis(C6) = Uanis(C6A)
Uanis(S1A) = Uanis(S1)
Uanis(C8) = Uanis(C9A)
Uanis(C9) = Uanis(C8A)
Uanis(C10) = Uanis(C10A)
Uanis(C4) = Uanis(C4A)
Uanis(N1) = Uanis(N1A)
Uanis(C3) = Uanis(C3A)
Uanis(C2) = Uanis(C2A)
Uanis(N2) = Uanis(N2A)
Uanis(C1) = Uanis(C1A)
Uanis(C11A) = Uanis(C11)
Uanis(C16A) = Uanis(C16)
Uanis(C15A) = Uanis(C15)
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
5. Others
 Sof(C7)=Sof(S1)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C6A)=
 Sof(H6A)=Sof(C5A)=Sof(H5A)=Sof(C1A)=Sof(C4A)=Sof(H4A)=Sof(N1A)=Sof(C3A)=
 Sof(H3AA)=Sof(C2A)=Sof(H2A)=Sof(N2A)=1-FVAR(1)
 Sof(S1A)=Sof(C10A)=Sof(H10A)=Sof(C1)=Sof(C4)=Sof(H4)=Sof(N1)=Sof(C3)=Sof(H3)=
 Sof(C2)=Sof(H2)=Sof(N2)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C6)=Sof(H6)=Sof(C5)=
 Sof(H5)=Sof(C9A)=Sof(H9A)=FVAR(1)
 Sof(C11A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=
 Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=1-FVAR(2)
 Sof(C11)=Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C13)=
 Sof(H13)=Sof(C12)=Sof(H12)=FVAR(2)
 Fixed Sof: H3A(0.5) H3B(0.5)
6.a Riding coordinates:
 O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C4(H4), C3(H3),
 C2(H2), C8A(H8A), C6(H6), C5(H5), C9A(H9A), C8(H8), C9(H9), C10(H10), C6A(H6A),
  C5A(H5A), C4A(H4A), C3A(H3AA), C2A(H2A), C16A(H16A), C15A(H15A), C14A(H14A),
 C13A(H13A), C12A(H12A)
6.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C1(C4,N1,C3,C2,N2), C1A(C4A,N1A,C3A,C2A,N2A),
 C11A(C16A,C15A,C14A,C13A,C12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.750000 0.750000 0.60374(4) 0.0621(2) Uani 1 2 d DS T P . .
S1A S 0.5065(4) 0.3850(3) 0.2247(5) 0.1387(16) Uani 0.659(4) 1 d D . P A 2
C10A C 0.4597(5) 0.5031(4) 0.1753(5) 0.0434(15) Uani 0.659(4) 1 d D . P A 2
H10A H 0.452559 0.549207 0.174534 0.052 Uiso 0.659(4) 1 calc R U P A 2
O2 O 0.6329(3) 0.7741(2) 0.7424(3) 0.0738(10) Uani 1 1 d . . . . .
O1 O 0.5789(3) 0.7686(2) 0.5723(3) 0.0745(10) Uani 1 1 d . . . . .
O3 O 0.750000 0.750000 0.4143(5) 0.097(2) Uani 1 2 d S TU P A .
H3A H 0.799973 0.762061 0.379393 0.145 Uiso 0.5 1 d R U P . .
H3B H 0.703573 0.740007 0.371911 0.145 Uiso 0.5 1 d R U P . .
C11 C 0.4608(10) 0.7903(15) 0.7060(18) 0.051(3) Uani 0.43(4) 1 d DG . P B 1
C16 C 0.3961(15) 0.8098(19) 0.6236(19) 0.080(4) Uani 0.43(4) 1 d DG . P B 1
H16 H 0.412426 0.804186 0.549508 0.096 Uiso 0.43(4) 1 calc R U P B 1
C15 C 0.3069(15) 0.838(2) 0.652(3) 0.108(5) Uani 0.43(4) 1 d DG . P B 1
H15 H 0.263571 0.850804 0.597017 0.130 Uiso 0.43(4) 1 calc R U P B 1
C14 C 0.2824(17) 0.8462(17) 0.763(3) 0.099(7) Uani 0.43(4) 1 d DG . P B 1
H14 H 0.222768 0.864889 0.781944 0.118 Uiso 0.43(4) 1 calc R U P B 1
C13 C 0.347(2) 0.827(2) 0.845(2) 0.088(5) Uani 0.43(4) 1 d DG . P B 1
H13 H 0.330821 0.832357 0.919363 0.105 Uiso 0.43(4) 1 calc R U P B 1
C12 C 0.4364(17) 0.7988(19) 0.8168(17) 0.068(3) Uani 0.43(4) 1 d DG . P B 1
H12 H 0.479677 0.785739 0.871856 0.082 Uiso 0.43(4) 1 calc R U P B 1
C17 C 0.5641(3) 0.7786(3) 0.6730(4) 0.0587(11) Uani 1 1 d D . . . .
C1 C 0.6398(5) 0.5517(2) 0.4865(4) 0.0556(17) Uani 0.659(4) 1 d DG . P A 1
C4 C 0.6585(6) 0.6182(2) 0.5117(5) 0.0623(19) Uani 0.659(4) 1 d DG . P A 1
H4 H 0.631185 0.651842 0.468811 0.075 Uiso 0.659(4) 1 calc R U P A 1
N1 N 0.7180(8) 0.6342(2) 0.6009(7) 0.0625(14) Uani 0.659(4) 1 d DG . P A 1
C3 C 0.7588(8) 0.5839(3) 0.6649(6) 0.069(3) Uani 0.659(4) 1 d DG . P A 1
H3 H 0.798615 0.594615 0.724584 0.083 Uiso 0.659(4) 1 calc R U P A 1
C2 C 0.7401(6) 0.5174(3) 0.6398(5) 0.082(3) Uani 0.659(4) 1 d DG . P A 1
H2 H 0.767414 0.483758 0.682619 0.098 Uiso 0.659(4) 1 calc R U P A 1
N2 N 0.6806(5) 0.5014(2) 0.5506(5) 0.0757(18) Uani 0.659(4) 1 d DG . P A 1
C7A C 0.5122(6) 0.4705(4) 0.2552(6) 0.095(4) Uani 0.659(4) 1 d D . P A 2
C8A C 0.4341(7) 0.3961(6) 0.1063(7) 0.109(5) Uani 0.659(4) 1 d D . P A 2
H8A H 0.411109 0.362680 0.059661 0.131 Uiso 0.659(4) 1 calc R U P A 2
C6 C 0.5704(5) 0.4686(3) 0.3617(6) 0.0579(15) Uani 0.659(4) 1 d D . P A 1
H6 H 0.599372 0.436664 0.406784 0.070 Uiso 0.659(4) 1 calc R U P A 1
C5 C 0.5844(6) 0.5320(3) 0.3898(5) 0.0594(16) Uani 0.659(4) 1 d D . P A 1
H5 H 0.557543 0.565124 0.345467 0.071 Uiso 0.659(4) 1 calc R U P A 1
C9A C 0.4182(8) 0.4622(6) 0.0958(8) 0.115(5) Uani 0.659(4) 1 d D . P A 2
H9A H 0.381132 0.479444 0.038001 0.138 Uiso 0.659(4) 1 calc R U P A 2
C7 C 0.5170(10) 0.4449(7) 0.2722(10) 0.095(4) Uani 0.341(4) 1 d D . P A 1
S1 S 0.4755(7) 0.5018(5) 0.1705(11) 0.1387(16) Uani 0.341(4) 1 d D . P A 1
C8 C 0.4277(9) 0.4350(8) 0.0837(9) 0.115(5) Uani 0.341(4) 1 d D . P A 1
H8 H 0.396433 0.439416 0.015771 0.138 Uiso 0.341(4) 1 calc R U P A 1
C9 C 0.4475(9) 0.3773(9) 0.1390(11) 0.109(5) Uani 0.341(4) 1 d D . P A 1
H9 H 0.430143 0.335634 0.111436 0.131 Uiso 0.341(4) 1 calc R U P A 1
C10 C 0.4941(10) 0.3849(5) 0.2369(9) 0.0434(15) Uani 0.341(4) 1 d D U P A 1
H10 H 0.509979 0.347716 0.279200 0.052 Uiso 0.341(4) 1 calc R U P A 1
C6A C 0.5543(9) 0.5188(6) 0.3378(9) 0.0579(15) Uani 0.341(4) 1 d D . P A 2
H6A H 0.540941 0.564252 0.336839 0.070 Uiso 0.341(4) 1 calc R U P A 2
C5A C 0.6101(10) 0.4915(6) 0.4095(9) 0.0594(16) Uani 0.341(4) 1 d D . P A 2
H5A H 0.619605 0.445649 0.406640 0.071 Uiso 0.341(4) 1 calc R U P A 2
C1A C 0.6600(11) 0.5303(5) 0.4964(9) 0.0556(17) Uani 0.341(4) 1 d DG . P A 2
C4A C 0.6664(14) 0.5995(5) 0.4932(11) 0.0623(19) Uani 0.341(4) 1 d DG . P A 2
H4A H 0.643147 0.622671 0.432004 0.075 Uiso 0.341(4) 1 calc R U P A 2
N1A N 0.7077(19) 0.6339(5) 0.5814(15) 0.0625(14) Uani 0.341(4) 1 d DG . P A 2
C3A C 0.7425(19) 0.5992(7) 0.6728(14) 0.069(3) Uani 0.341(4) 1 d DG . P A 2
H3AA H 0.770049 0.622270 0.731788 0.083 Uiso 0.341(4) 1 calc R U P A 2
C2A C 0.7360(16) 0.5301(7) 0.6761(10) 0.082(3) Uani 0.341(4) 1 d DG . P A 2
H2A H 0.759307 0.506858 0.737243 0.098 Uiso 0.341(4) 1 calc R U P A 2
N2A N 0.6948(13) 0.4956(5) 0.5879(10) 0.0757(18) Uani 0.341(4) 1 d DG . P A 2
C11A C 0.4693(8) 0.8032(12) 0.7176(14) 0.051(3) Uani 0.57(4) 1 d DG . P B 2
C16A C 0.3940(10) 0.8207(14) 0.6462(18) 0.080(4) Uani 0.57(4) 1 d DG . P B 2
H16A H 0.405283 0.823085 0.570395 0.096 Uiso 0.57(4) 1 calc R U P B 2
C15A C 0.3020(9) 0.8347(14) 0.688(3) 0.108(5) Uani 0.57(4) 1 d DG . P B 2
H15A H 0.251723 0.846359 0.640503 0.130 Uiso 0.57(4) 1 calc R U P B 2
C14A C 0.2852(12) 0.8311(13) 0.802(3) 0.099(7) Uani 0.57(4) 1 d DG . P B 2
H14A H 0.223691 0.840452 0.829673 0.118 Uiso 0.57(4) 1 calc R U P B 2
C13A C 0.3605(17) 0.8136(14) 0.873(2) 0.088(5) Uani 0.57(4) 1 d DG . P B 2
H13A H 0.349220 0.811269 0.948737 0.105 Uiso 0.57(4) 1 calc R U P B 2
C12A C 0.4525(15) 0.7997(14) 0.8309(14) 0.068(3) Uani 0.57(4) 1 d DG . P B 2
H12A H 0.502781 0.787994 0.878630 0.082 Uiso 0.57(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.372(4) . ?
Cd1 O2 2.372(4) 2_665 ?
Cd1 O1 2.409(4) 2_665 ?
Cd1 O1 2.409(4) . ?
Cd1 O3 2.287(5) . ?
Cd1 N1 2.363(5) . ?
Cd1 N1 2.363(5) 2_665 ?
Cd1 N1A 2.415(9) . ?
Cd1 N1A 2.415(9) 2_665 ?
S1A C7A 1.755(7) . ?
S1A C8A 1.756(8) . ?
C10A H10A 0.9300 . ?
C10A C7A 1.370(8) . ?
C10A C9A 1.387(8) . ?
O2 C17 1.265(6) . ?
O1 C17 1.250(6) . ?
O3 H3A 0.8413 2_665 ?
O3 H3A 0.8413 . ?
O3 H3B 0.8422 2_665 ?
O3 H3B 0.8422 . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C11 C17 1.492(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C17 C11A 1.494(9) . ?
C1 C4 1.3900 . ?
C1 N2 1.3900 . ?
C1 C5 1.449(5) . ?
C4 H4 0.9300 . ?
C4 N1 1.3900 . ?
N1 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 N2 1.3900 . ?
C7A C6A 1.506(8) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.350(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.331(7) . ?
C6 C7 1.390(8) . ?
C5 H5 0.9300 . ?
C9A H9A 0.9300 . ?
C7 S1 1.772(9) . ?
C7 C10 1.314(9) . ?
S1 C8 1.823(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(9) . ?
C10 H10 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.278(9) . ?
C5A H5A 0.9300 . ?
C5A C1A 1.476(7) . ?
C1A C4A 1.3900 . ?
C1A N2A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A N1A 1.3900 . ?
N1A C3A 1.3900 . ?
C3A H3AA 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A N2A 1.3900 . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A H12A 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
O2 Cd1 O2 90.17(17) . 2_665 ?
O2 Cd1 O1 54.43(13) . . ?
O2 Cd1 O1 143.54(13) 2_665 . ?
O2 Cd1 O1 54.43(13) 2_665 2_665 ?
O2 Cd1 O1 143.54(13) . 2_665 ?
O2 Cd1 N1A 96.4(6) . . ?
O2 Cd1 N1A 92.6(4) 2_665 . ?
O2 Cd1 N1A 92.6(12) . 2_665 ?
O2 Cd1 N1A 96(2) 2_665 2_665 ?
O1 Cd1 O1 161.86(19) . 2_665 ?
O1 Cd1 N1A 84.1(6) . . ?
O1 Cd1 N1A 84.1(19) 2_665 2_665 ?
O1 Cd1 N1A 93.9(6) 2_665 . ?
O1 Cd1 N1A 94(2) . 2_665 ?
O3 Cd1 O2 134.91(9) . . ?
O3 Cd1 O2 134.91(9) . 2_665 ?
O3 Cd1 O1 80.93(9) . . ?
O3 Cd1 O1 80.93(9) . 2_665 ?
O3 Cd1 N1 89.2(7) . 2_665 ?
O3 Cd1 N1 89.2(2) . . ?
O3 Cd1 N1A 83.6(4) . . ?
O3 Cd1 N1A 83.6(14) . 2_665 ?
N1 Cd1 O2 94.8(9) 2_665 2_665 ?
N1 Cd1 O2 94.8(3) . . ?
N1 Cd1 O2 86.4(2) . 2_665 ?
N1 Cd1 O2 86.3(5) 2_665 . ?
N1 Cd1 O1 91.6(3) . 2_665 ?
N1 Cd1 O1 88.2(8) 2_665 2_665 ?
N1 Cd1 O1 88.2(3) . . ?
N1 Cd1 O1 91.6(9) 2_665 . ?
N1 Cd1 N1 178.3(8) . 2_665 ?
N1 Cd1 N1A 172.0(10) . 2_665 ?
N1 Cd1 N1A 6.5(14) 2_665 2_665 ?
N1A Cd1 N1A 167.1(18) . 2_665 ?
C7A S1A C8A 94.2(5) . . ?
C7A C10A H10A 122.5 . . ?
C7A C10A C9A 115.0(8) . . ?
C9A C10A H10A 122.5 . . ?
C17 O2 Cd1 93.0(3) . . ?
C17 O1 Cd1 91.7(3) . . ?
Cd1 O3 H3A 120.120(3) . 2_665 ?
Cd1 O3 H3A 120.1 . . ?
Cd1 O3 H3B 127.484(4) . 2_665 ?
Cd1 O3 H3B 127.5 . . ?
H3A O3 H3A 119.8 . 2_665 ?
H3A O3 H3B 7.5 . 2_665 ?
H3A O3 H3B 112.4 2_665 2_665 ?
H3A O3 H3B 112.4 . . ?
H3B O3 H3A 7.5 . 2_665 ?
H3B O3 H3B 105.0 . 2_665 ?
C16 C11 C12 120.0 . . ?
C16 C11 C17 117.5(13) . . ?
C12 C11 C17 120.4(12) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
O2 C17 C11 123.0(9) . . ?
O2 C17 C11A 115.8(8) . . ?
O1 C17 O2 120.8(5) . . ?
O1 C17 C11 116.1(9) . . ?
O1 C17 C11A 123.1(8) . . ?
C4 C1 N2 120.0 . . ?
C4 C1 C5 122.3(4) . . ?
N2 C1 C5 117.5(4) . . ?
C1 C4 H4 120.0 . . ?
N1 C4 C1 120.0 . . ?
N1 C4 H4 120.0 . . ?
C4 N1 Cd1 110.4(3) . . ?
C4 N1 C3 120.0 . . ?
C3 N1 Cd1 129.1(3) . . ?
N1 C3 H3 120.0 . . ?
C2 C3 N1 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
N2 C2 C3 120.0 . . ?
N2 C2 H2 120.0 . . ?
C2 N2 C1 120.0 . . ?
C10A C7A S1A 107.1(5) . . ?
C10A C7A C6A 111.2(7) . . ?
C6A C7A S1A 141.6(7) . . ?
S1A C8A H8A 126.5 . . ?
C9A C8A S1A 107.0(9) . . ?
C9A C8A H8A 126.5 . . ?
C5 C6 H6 116.5 . . ?
C5 C6 C7 127.0(8) . . ?
C7 C6 H6 116.5 . . ?
C1 C5 H5 118.5 . . ?
C6 C5 C1 122.9(6) . . ?
C6 C5 H5 118.5 . . ?
C10A C9A H9A 121.7 . . ?
C8A C9A C10A 116.7(11) . . ?
C8A C9A H9A 121.7 . . ?
C6 C7 S1 119.2(9) . . ?
C10 C7 C6 133.8(10) . . ?
C10 C7 S1 106.7(6) . . ?
C7 S1 C8 92.3(5) . . ?
S1 C8 H8 127.2 . . ?
C9 C8 S1 105.7(8) . . ?
C9 C8 H8 127.2 . . ?
C8 C9 H9 122.4 . . ?
C10 C9 C8 115.2(11) . . ?
C10 C9 H9 122.4 . . ?
C7 C10 C9 120.0(10) . . ?
C7 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C7A C6A H6A 123.1 . . ?
C5A C6A C7A 113.8(10) . . ?
C5A C6A H6A 123.1 . . ?
C6A C5A H5A 118.8 . . ?
C6A C5A C1A 122.3(10) . . ?
C1A C5A H5A 118.8 . . ?
C4A C1A C5A 122.3(5) . . ?
C4A C1A N2A 120.0 . . ?
N2A C1A C5A 117.5(5) . . ?
C1A C4A H4A 120.0 . . ?
C1A C4A N1A 120.0 . . ?
N1A C4A H4A 120.0 . . ?
C4A N1A Cd1 131.5(7) . . ?
C4A N1A C3A 120.0 . . ?
C3A N1A Cd1 108.1(7) . . ?
N1A C3A H3AA 120.0 . . ?
C2A C3A N1A 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C3A C2A N2A 120.0 . . ?
N2A C2A H2A 120.0 . . ?
C2A N2A C1A 120.0 . . ?
C16A C11A C17 120.6(9) . . ?
C16A C11A C12A 120.0 . . ?
C12A C11A C17 118.8(9) . . ?
C11A C16A H16A 120.0 . . ?
C11A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?

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 C17 O1 1.7(5) . . . . ?
Cd1 O2 C17 C11 176.6(15) . . . . ?
Cd1 O2 C17 C11A -172.1(11) . . . . ?
Cd1 O1 C17 O2 -1.7(5) . . . . ?
Cd1 O1 C17 C11 -176.9(14) . . . . ?
Cd1 O1 C17 C11A 171.6(12) . . . . ?
Cd1 N1 C3 C2 -170.9(8) . . . . ?
Cd1 N1A C3A C2A -173.9(15) . . . . ?
S1A C7A C6A C5A 5(2) . . . . ?
S1A C8A C9A C10A 0.01(9) . . . . ?
C10A C7A C6A C5A -175.0(11) . . . . ?
O2 C17 C11A C16A 169.1(13) . . . . ?
O2 C17 C11A C12A -19.7(18) . . . . ?
O1 C17 C11A C16A -4(2) . . . . ?
O1 C17 C11A C12A 166.7(12) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 C17 O2 165.2(16) . . . . ?
C16 C11 C17 O1 -20(2) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 C17 O2 2(3) . . . . ?
C12 C11 C17 O1 176.9(17) . . . . ?
C17 C11 C16 C15 -163(2) . . . . ?
C17 C11 C12 C13 163(2) . . . . ?
C17 C11A C16A C15A 171(2) . . . . ?
C17 C11A C12A C13A -171(2) . . . . ?
C1 C4 N1 Cd1 172.5(7) . . . . ?
C1 C4 N1 C3 0.0 . . . . ?
C4 C1 N2 C2 0.0 . . . . ?
C4 C1 C5 C6 176.4(7) . . . . ?
C4 N1 C3 C2 0.0 . . . . ?
N1 C3 C2 N2 0.0 . . . . ?
C3 C2 N2 C1 0.0 . . . . ?
N2 C1 C4 N1 0.0 . . . . ?
N2 C1 C5 C6 1.0(10) . . . . ?
C7A S1A C8A C9A 0.00(6) . . . . ?
C7A C10A C9A C8A -0.01(9) . . . . ?
C7A C6A C5A C1A 178.9(12) . . . . ?
C8A S1A C7A C10A 0.00(3) . . . . ?
C8A S1A C7A C6A 179.8(13) . . . . ?
C6 C7 S1 C8 174.9(14) . . . . ?
C6 C7 C10 C9 -173.8(17) . . . . ?
C5 C1 C4 N1 -175.3(8) . . . . ?
C5 C1 N2 C2 175.5(7) . . . . ?
C5 C6 C7 S1 9.7(17) . . . . ?
C5 C6 C7 C10 -177.1(9) . . . . ?
C9A C10A C7A S1A 0.01(4) . . . . ?
C9A C10A C7A C6A -179.9(9) . . . . ?
C7 C6 C5 C1 178.6(10) . . . . ?
C7 S1 C8 C9 0.00(3) . . . . ?
S1 C7 C10 C9 -0.01(10) . . . . ?
S1 C8 C9 C10 0.00(4) . . . . ?
C8 C9 C10 C7 0.01(9) . . . . ?
C10 C7 S1 C8 0.01(6) . . . . ?
C6A C5A C1A C4A -14(2) . . . . ?
C6A C5A C1A N2A 161.5(14) . . . . ?
C5A C1A C4A N1A 175.1(16) . . . . ?
C5A C1A N2A C2A -175.3(15) . . . . ?
C1A C4A N1A Cd1 172.3(19) . . . . ?
C1A C4A N1A C3A 0.0 . . . . ?
C4A C1A N2A C2A 0.0 . . . . ?
C4A N1A C3A C2A 0.0 . . . . ?
N1A C3A C2A N2A 0.0 . . . . ?
C3A C2A N2A C1A 0.0 . . . . ?
N2A C1A C4A N1A 0.0 . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2491144'
loop_
_audit_author_name
_audit_author_address
'Xiu-Guang Wang'
;Tianjin normal University
China
;
_audit_update_record             
;
2025-11-23 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H20 Cd F6 N4 O4 S2'
_chemical_formula_sum            'C34 H20 Cd F6 N4 O4 S2'
_chemical_formula_weight         839.06
_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'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   20.890(2)
_cell_length_b                   4.0330(4)
_cell_length_c                   21.320(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.964(2)
_cell_angle_gamma                90
_cell_volume                     1614.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2549
_reflns_number_total             2837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17-C11 = C17A-C11
 1.51 with sigma of 0.01
 F3A-C16A = F3-C16 = F2A-C14A = F2-C14 = F1A-C12A = F1-C12
 1.34 with sigma of 0.01
 C17A-C11A = C17-C11
 1.5 with sigma of 0.01
 O1-C17 = O1A-C17A
 1.23 with sigma of 0.01
 O2-C17 = O2A-C17A
 1.22 with sigma of 0.01
 O1-C17 \\sim O1A-C17A
 with sigma of 0.02
 C11-O1 \\sim C11-O1A
 with sigma of 0.04
 O2-C17 \\sim O2A-C17A
 with sigma of 0.02
 Cd1-O1 \\sim Cd1-O1A
 with sigma of 0.02
 Cd1-C17 \\sim Cd1-C17A
 with sigma of 0.04
 C11-O2 \\sim C11-O2A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C12A-C17A \\sim C17A-C16A
 with sigma of 0.005
 C15-F3 \\sim F3-C11
 with sigma of 0.005
 C13A-F2A \\sim F2A-C15A
 with sigma of 0.005
 C13A-F1A \\sim F1A-C11A
 with sigma of 0.005
3. Restrained planarity
 C11A, C16A, F3A, C15A, C14A, F2A, C13A, C12A, F1A
 with sigma of 0.005
 F1, C12, C13, C14, F2, C15, C16, F3, C11
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C16 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1A) = Uanis(F1)
Uanis(C11A) = Uanis(C11)
Uanis(C16A) = Uanis(C16)
Uanis(C15A) = Uanis(C15)
Uanis(C14A) = Uanis(C14)
Uanis(C13A) = Uanis(C13)
Uanis(C12A) = Uanis(C12)
Uanis(C17A) = Uanis(C17)
Uanis(O2A) = Uanis(O2)
Uanis(O1A) = Uanis(O1)
Uanis(F3A) = Uanis(F3)
Uanis(F2A) = Uanis(F2)
5. Others
 Sof(O1A)=Sof(O2A)=Sof(C17A)=Sof(F1A)=Sof(C11A)=Sof(C16A)=Sof(C15A)=Sof(H15A)=
 Sof(C14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C11)=Sof(C16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(C13)=
 Sof(H13)=Sof(C12)=Sof(O1)=Sof(O2)=Sof(C17)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15),
 C13(H13), C15A(H15A), C13A(H13A)
6.b Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C11A(C16A,C15A,C14A,C13A,C12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.000000 0.500000 0.03910(12) Uani 1 2 d DS . P . .
S1 S 0.07187(5) -0.2076(3) 0.22288(5) 0.0604(3) Uani 1 1 d . . . . .
F1 F 0.6081(4) 0.4110(14) 0.3556(4) 0.0482(13) Uani 0.567(4) 1 d D U P A 1
F2 F 0.8447(4) 0.058(3) 0.4588(4) 0.0701(17) Uani 0.567(4) 1 d D . P A 1
F3 F 0.7413(4) 0.4847(19) 0.5978(4) 0.0518(16) Uani 0.567(4) 1 d D . P A 1
N1 N 0.32797(13) 0.2500(8) 0.24447(14) 0.0525(7) Uani 1 1 d . . . . .
N2 N 0.42400(13) 0.0884(7) 0.38068(13) 0.0434(6) Uani 1 1 d . . . . .
C1 C 0.30664(16) 0.0935(8) 0.28722(16) 0.0441(7) Uani 1 1 d . . . . .
C2 C 0.39719(17) 0.3181(10) 0.27066(19) 0.0583(9) Uani 1 1 d . . . . .
H2 H 0.414070 0.425137 0.242237 0.070 Uiso 1 1 calc R U . . .
C3 C 0.44484(16) 0.2385(9) 0.33737(18) 0.0518(8) Uani 1 1 d . . . . .
H3 H 0.492698 0.290586 0.352584 0.062 Uiso 1 1 calc R U . . .
C4 C 0.35510(16) 0.0159(8) 0.35515(17) 0.0453(8) Uani 1 1 d . . . . .
H4 H 0.338604 -0.091193 0.383872 0.054 Uiso 1 1 calc R U . . .
C5 C 0.23184(16) 0.0038(9) 0.26218(17) 0.0474(8) Uani 1 1 d . . . . .
H5 H 0.218610 -0.105264 0.293125 0.057 Uiso 1 1 calc R U . . .
C6 C 0.18148(16) 0.0654(8) 0.19905(17) 0.0453(8) Uani 1 1 d . . . . .
H6 H 0.195253 0.175065 0.168561 0.054 Uiso 1 1 calc R U . . .
C7 C 0.10699(16) -0.0207(8) 0.17253(17) 0.0441(7) Uani 1 1 d . . . . .
C8 C -0.01138(19) -0.2077(11) 0.1558(2) 0.0670(11) Uani 1 1 d . . . . .
H8 H -0.051360 -0.291067 0.158949 0.080 Uiso 1 1 calc R U . . .
C9 C -0.01262(19) -0.0744(12) 0.0981(2) 0.0689(12) Uani 1 1 d . . . . .
H9 H -0.053804 -0.056699 0.056454 0.083 Uiso 1 1 calc R U . . .
C10 C 0.05480(17) 0.0376(10) 0.10636(18) 0.0558(9) Uani 1 1 d . . . . .
H10 H 0.062817 0.138502 0.071224 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6726(3) 0.4512(12) 0.4773(3) 0.0311(6) Uani 0.567(4) 1 d DG U P A 1
C16 C 0.7364(3) 0.4013(14) 0.5364(3) 0.0343(8) Uani 0.567(4) 1 d DG U P A 1
C15 C 0.7946(3) 0.2680(17) 0.5300(3) 0.0423(10) Uani 0.567(4) 1 d DG U P A 1
H15 H 0.837272 0.234653 0.569581 0.051 Uiso 0.567(4) 1 calc R U P A 1
C14 C 0.7891(3) 0.185(2) 0.4646(3) 0.0448(10) Uani 0.567(4) 1 d DG U P A 1
C13 C 0.7254(3) 0.2345(16) 0.4055(3) 0.0426(11) Uani 0.567(4) 1 d G U P A 1
H13 H 0.721704 0.178665 0.361747 0.051 Uiso 0.567(4) 1 calc R U P A 1
C12 C 0.6671(3) 0.3678(10) 0.4119(3) 0.0353(8) Uani 0.567(4) 1 d DG U P A 1
O1 O 0.5845(3) 0.3883(14) 0.5200(3) 0.0426(12) Uani 0.567(4) 1 d D U P A 1
O2 O 0.5772(2) 0.8266(11) 0.4568(2) 0.0445(8) Uani 0.567(4) 1 d D U P A 1
C17 C 0.6064(4) 0.5623(19) 0.4849(4) 0.0334(14) Uani 0.567(4) 1 d D . P A 1
O1A O 0.5726(4) 0.5151(18) 0.5051(4) 0.0426(12) Uani 0.433(4) 1 d D . P A 2
O2A O 0.5724(3) 0.8145(14) 0.4171(3) 0.0445(8) Uani 0.433(4) 1 d D . P A 2
C17A C 0.5979(5) 0.604(3) 0.4644(4) 0.0334(14) Uani 0.433(4) 1 d D . P A 2
F1A F 0.6119(5) 0.292(2) 0.3529(5) 0.0482(13) Uani 0.433(4) 1 d D U P A 2
C11A C 0.6679(4) 0.4457(16) 0.4701(4) 0.0311(6) Uani 0.433(4) 1 d DG U P A 2
C16A C 0.7292(4) 0.4565(18) 0.5329(3) 0.0343(8) Uani 0.433(4) 1 d DG U P A 2
C15A C 0.7923(4) 0.322(2) 0.5372(3) 0.0423(10) Uani 0.433(4) 1 d DG U P A 2
H15A H 0.833374 0.329758 0.579209 0.051 Uiso 0.433(4) 1 calc R U P A 2
C14A C 0.7941(4) 0.178(3) 0.4789(4) 0.0448(10) Uani 0.433(4) 1 d DG . P A 2
C13A C 0.7328(4) 0.167(2) 0.4161(3) 0.0426(11) Uani 0.433(4) 1 d DG U P A 2
H13A H 0.733987 0.069808 0.377079 0.051 Uiso 0.433(4) 1 calc R U P A 2
C12A C 0.6697(4) 0.3008(15) 0.4118(3) 0.0353(8) Uani 0.433(4) 1 d DG U P A 2
F3A F 0.7311(6) 0.590(3) 0.5898(5) 0.0518(16) Uani 0.433(4) 1 d D . P A 2
F2A F 0.8541(6) 0.049(4) 0.4828(5) 0.0701(17) Uani 0.433(4) 1 d D . P A 2


_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 N2 2.363(3) . ?
Cd1 N2 2.363(3) 3_656 ?
Cd1 O1 2.257(5) 3_656 ?
Cd1 O1 2.257(5) . ?
Cd1 O2 2.289(4) 1_545 ?
Cd1 O2 2.289(4) 3_666 ?
Cd1 O1A 2.546(7) 3_656 ?
Cd1 O1A 2.546(7) . ?
Cd1 O1A 2.448(8) 1_545 ?
Cd1 O1A 2.448(8) 3_666 ?
S1 C7 1.717(3) . ?
S1 C8 1.701(4) . ?
F1 C12 1.302(6) . ?
F2 C14 1.322(6) . ?
F3 C16 1.311(6) . ?
N1 C1 1.335(4) . ?
N1 C2 1.331(4) . ?
N2 C3 1.327(4) . ?
N2 C4 1.330(4) . ?
C1 C4 1.392(4) . ?
C1 C5 1.458(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.319(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.446(4) . ?
C7 C10 1.374(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.331(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.415(5) . ?
C10 H10 0.9300 . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C11 C17 1.530(5) . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
O1 C17 1.249(6) . ?
O2 C17 1.243(6) . ?
O1A C17A 1.250(7) . ?
O2A C17A 1.245(7) . ?
C17A C11A 1.550(7) . ?
F1A C12A 1.306(8) . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A C15A 1.3900 . ?
C16A F3A 1.312(8) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A C13A 1.3900 . ?
C14A F2A 1.324(8) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?

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
N2 Cd1 N2 180.0 3_656 . ?
N2 Cd1 O1A 106.26(19) . 1_545 ?
N2 Cd1 O1A 91.72(17) 3_656 3_656 ?
N2 Cd1 O1A 106.26(19) 3_656 3_666 ?
N2 Cd1 O1A 88.28(17) 3_656 . ?
N2 Cd1 O1A 73.74(19) . 3_666 ?
N2 Cd1 O1A 88.28(17) . 3_656 ?
N2 Cd1 O1A 73.74(19) 3_656 1_545 ?
N2 Cd1 O1A 91.72(17) . . ?
O1 Cd1 N2 101.54(14) . . ?
O1 Cd1 N2 101.54(14) 3_656 3_656 ?
O1 Cd1 N2 78.46(14) 3_656 . ?
O1 Cd1 N2 78.46(14) . 3_656 ?
O1 Cd1 O1 180.0 . 3_656 ?
O1 Cd1 O2 110.05(19) 3_656 1_545 ?
O1 Cd1 O2 69.95(19) . 1_545 ?
O1 Cd1 O2 110.05(19) . 3_666 ?
O1 Cd1 O2 69.95(19) 3_656 3_666 ?
O1 Cd1 O1A 97.33(19) . 1_545 ?
O1 Cd1 O1A 82.67(19) 3_656 1_545 ?
O1 Cd1 O1A 82.67(19) . 3_666 ?
O1 Cd1 O1A 97.33(19) 3_656 3_666 ?
O1 Cd1 O1A 12.5(2) 3_656 3_656 ?
O1 Cd1 O1A 167.5(2) . 3_656 ?
O2 Cd1 N2 97.30(12) 1_545 3_656 ?
O2 Cd1 N2 82.69(12) 1_545 . ?
O2 Cd1 N2 97.31(12) 3_666 . ?
O2 Cd1 N2 82.70(12) 3_666 3_656 ?
O2 Cd1 O2 180.00(18) 3_666 1_545 ?
O2 Cd1 O1A 40.69(19) 1_545 1_545 ?
O2 Cd1 O1A 139.31(19) 1_545 3_666 ?
O2 Cd1 O1A 139.31(19) 3_666 1_545 ?
O2 Cd1 O1A 40.69(19) 3_666 3_666 ?
O2 Cd1 O1A 75.8(2) 3_666 3_656 ?
O2 Cd1 O1A 104.2(2) 1_545 3_656 ?
O1A Cd1 O1A 107.7(3) 1_545 . ?
O1A Cd1 O1A 72.3(3) 3_666 . ?
C8 S1 C7 91.91(18) . . ?
C2 N1 C1 115.9(3) . . ?
C3 N2 Cd1 123.2(2) . . ?
C3 N2 C4 116.2(3) . . ?
C4 N2 Cd1 120.3(2) . . ?
N1 C1 C4 120.6(3) . . ?
N1 C1 C5 119.4(3) . . ?
C4 C1 C5 120.0(3) . . ?
N1 C2 H2 118.3 . . ?
N1 C2 C3 123.3(3) . . ?
C3 C2 H2 118.3 . . ?
N2 C3 C2 121.2(3) . . ?
N2 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N2 C4 C1 122.7(3) . . ?
N2 C4 H4 118.6 . . ?
C1 C4 H4 118.6 . . ?
C1 C5 H5 117.5 . . ?
C6 C5 C1 125.1(3) . . ?
C6 C5 H5 117.5 . . ?
C5 C6 H6 116.7 . . ?
C5 C6 C7 126.5(3) . . ?
C7 C6 H6 116.7 . . ?
C6 C7 S1 122.8(3) . . ?
C10 C7 S1 110.7(2) . . ?
C10 C7 C6 126.5(3) . . ?
S1 C8 H8 124.0 . . ?
C9 C8 S1 112.1(3) . . ?
C9 C8 H8 124.0 . . ?
C8 C9 H9 123.3 . . ?
C8 C9 C10 113.5(3) . . ?
C10 C9 H9 123.3 . . ?
C7 C10 C9 111.9(3) . . ?
C7 C10 H10 124.1 . . ?
C9 C10 H10 124.1 . . ?
C16 C11 C12 120.0 . . ?
C16 C11 C17 119.9(3) . . ?
C12 C11 C17 119.8(3) . . ?
F3 C16 C11 119.6(2) . . ?
F3 C16 C15 120.4(2) . . ?
C15 C16 C11 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
F2 C14 C15 119.8(3) . . ?
F2 C14 C13 120.2(3) . . ?
C15 C14 C13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
F1 C12 C11 121.4(3) . . ?
F1 C12 C13 118.6(3) . . ?
C13 C12 C11 120.0 . . ?
C17 O1 Cd1 137.5(6) . . ?
C17 O2 Cd1 110.5(4) . 1_565 ?
O1 C17 C11 118.9(5) . . ?
O2 C17 C11 118.3(5) . . ?
O2 C17 O1 122.7(6) . . ?
Cd1 O1A Cd1 107.7(3) 1_565 . ?
C17A O1A Cd1 129.0(8) . . ?
O1A C17A C11A 119.8(7) . . ?
O2A C17A O1A 126.6(8) . . ?
O2A C17A C11A 113.5(6) . . ?
C16A C11A C17A 120.2(2) . . ?
C16A C11A C12A 120.0 . . ?
C12A C11A C17A 119.8(2) . . ?
C11A C16A C15A 120.0 . . ?
F3A C16A C11A 123.0(4) . . ?
F3A C16A C15A 117.0(4) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
F2A C14A C15A 120.3(2) . . ?
F2A C14A C13A 119.7(2) . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
F1A C12A C11A 119.7(2) . . ?
F1A C12A C13A 120.3(2) . . ?
C13A C12A C11A 120.0 . . ?

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 N2 C3 C2 -172.5(3) . . . . ?
Cd1 N2 C4 C1 173.3(2) . . . . ?
Cd1 O1 C17 C11 -98.7(6) . . . . ?
Cd1 O1 C17 O2 82.7(11) . . . . ?
Cd1 O2 C17 C11 -164.8(4) 1_565 . . . ?
Cd1 O2 C17 O1 13.7(10) 1_565 . . . ?
Cd1 O1A C17A O2A 100.2(12) . . . . ?
Cd1 O1A C17A O2A -23.0(13) 1_565 . . . ?
Cd1 O1A C17A C11A 157.3(6) 1_565 . . . ?
Cd1 O1A C17A C11A -79.5(9) . . . . ?
S1 C7 C10 C9 -0.5(4) . . . . ?
S1 C8 C9 C10 -0.6(5) . . . . ?
F2 C14 C13 C12 179.99(16) . . . . ?
F3 C16 C15 C14 -179.1(2) . . . . ?
N1 C1 C4 N2 -0.7(5) . . . . ?
N1 C1 C5 C6 -0.1(5) . . . . ?
N1 C2 C3 N2 -0.6(6) . . . . ?
C1 N1 C2 C3 -0.6(6) . . . . ?
C1 C5 C6 C7 179.8(3) . . . . ?
C2 N1 C1 C4 1.2(5) . . . . ?
C2 N1 C1 C5 -178.8(3) . . . . ?
C3 N2 C4 C1 -0.6(5) . . . . ?
C4 N2 C3 C2 1.2(5) . . . . ?
C4 C1 C5 C6 179.9(3) . . . . ?
C5 C1 C4 N2 179.4(3) . . . . ?
C5 C6 C7 S1 2.8(5) . . . . ?
C5 C6 C7 C10 -178.6(4) . . . . ?
C6 C7 C10 C9 -179.2(3) . . . . ?
C7 S1 C8 C9 0.2(4) . . . . ?
C8 S1 C7 C6 178.9(3) . . . . ?
C8 S1 C7 C10 0.2(3) . . . . ?
C8 C9 C10 C7 0.7(5) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 F1 179.9 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 C17 O1 -57.3(8) . . . . ?
C16 C11 C17 O2 121.3(6) . . . . ?
C16 C15 C14 F2 -179.99(16) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 F1 -179.9 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 F3 179.12(19) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 C17 O1 116.1(7) . . . . ?
C12 C11 C17 O2 -65.3(8) . . . . ?
C17 C11 C16 F3 -7.5(5) . . . . ?
C17 C11 C16 C15 173.4(5) . . . . ?
C17 C11 C12 F1 6.5(5) . . . . ?
C17 C11 C12 C13 -173.4(5) . . . . ?
O1A C17A C11A C16A -56.2(12) . . . . ?
O1A C17A C11A C12A 125.7(9) . . . . ?
O2A C17A C11A C16A 124.1(7) . . . . ?
O2A C17A C11A C12A -54.1(10) . . . . ?
C17A C11A C16A C15A -178.2(7) . . . . ?
C17A C11A C16A F3A 1.8(7) . . . . ?
C17A C11A C12A F1A -1.6(7) . . . . ?
C17A C11A C12A C13A 178.2(7) . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C16A C11A C12A F1A -179.81(17) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A C15A C14A F2A -179.8(2) . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C13A C12A F1A 179.81(17) . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C12A C11A C16A F3A 179.97(5) . . . . ?
F3A C16A C15A C14A -180.0 . . . . ?
F2A C14A C13A C12A 179.8(2) . . . . ?

_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_2p
_database_code_depnum_ccdc_archive 'CCDC 2491145'
loop_
_audit_author_name
_audit_author_address
'Xiu-Guang Wang'
;Tianjin normal University
China
;
_audit_update_record             
;
2025-12-04 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H20 Cd F6 N4 O4 S2'
_chemical_formula_sum            'C34 H20 Cd F6 N4 O4 S2'
_chemical_formula_weight         839.06
_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'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   20.940(3)
_cell_length_b                   4.0627(7)
_cell_length_c                   21.764(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.167(3)
_cell_angle_gamma                90
_cell_volume                     1647.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1504 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.7652.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8410
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.876
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2582
_reflns_number_total             2883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+5.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10A-C9A
 1.5 with sigma of 0.01
 O2A-C17A = O2-C17
 1.23 with sigma of 0.01
 C5B-C1B = C7B-C6B = C7A-C6A = C5A-C1A
 1.46 with sigma of 0.02
 S1B-C7B = S1B-C8B = S1A-C7A = S1A-C8A = S1-C8 = S1-C7
 1.74 with sigma of 0.01
 C17-C11
 1.54 with sigma of 0.01
 C7A-C10A
 1.41 with sigma of 0.01
 C17A-C11
 1.55 with sigma of 0.01
 C10B-S1B = S1B-C9B
 2.49 with sigma of 0.01
 C10B-C9B = C9A-C10A = C9-C10
 1.42 with sigma of 0.01
 O1A-C17A = O1-C17
 1.18 with sigma of 0.01
 C8A-C10A
 2.48 with sigma of 0.01
 C10B-C6B
 2.61 with sigma of 0.01
 C5A-C5B = C6A-C6B = C6B-C5B = C6A-C5A
 1.55 with sigma of 0.01
 C7-C10 = C9-C8 = C9A-C8A = C7A-C10A = C10B-C7B = C9B-C8B
 1.32 with sigma of 0.01
 C8-S1A = S1A-C10A
 2.49 with sigma of 0.01
 C10-S1 = S1-C9
 2.49 with sigma of 0.01
 C15A-F2A \\sim F2A-C13A
 with sigma of 0.01
 C13A-F1A \\sim F1A-C11A
 with sigma of 0.01
 C13-F1 \\sim F1-C11
 with sigma of 0.01
 C12A-C17A \\sim C17A-C16A
 with sigma of 0.01
 C12-C17 \\sim C17-C16
 with sigma of 0.01
3. Restrained planarity
 C8B, S1B, C7B, C10B, C9B
 with sigma of 0.002
 S1A, C7A, C10A, C9A, C8A
 with sigma of 0.002
 C7, C10, C9, C8, S1
 with sigma of 0.001
 C6A, C7A, C10A, C9A, C8A, S1A
 with sigma of 0.02
 F2A, C14A, C15A, C13A, C12A, F1A, C11A, C16A, F3A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C4B \\sim N1B \\sim C2B \\sim C3B \\sim N2B \\sim C1B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C2A \\sim C3A \\sim N2A \\sim C4A \\sim C1A \\sim N1A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C7A \\sim C10 \\sim C9 \\sim C8 \\sim S1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
S1 \\sim C8 \\sim C9 \\sim C10 \\sim C7: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C9A \\sim C8A \\sim S1A \\sim C7A \\sim C10A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5A \\sim C5B \\sim C6B \\sim C6A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7B \\sim S1B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(F3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C7B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(S1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1A) = Uanis(C1)
Uanis(C4A) = Uanis(C4)
Uanis(N2A) = Uanis(N2)
Uanis(C17A) = Uanis(C17)
Uanis(C3A) = Uanis(C3)
Uanis(O2A) = Uanis(O2)
Uanis(C2A) = Uanis(C2)
Uanis(O1A) = Uanis(O1)
Uanis(N1) = Uanis(N1A)
Uanis(C11A) = Uanis(C11)
Uanis(C12A) = Uanis(C12)
Uanis(F1A) = Uanis(F1)
Uanis(C13A) = Uanis(C13)
Uanis(F2A) = Uanis(F2)
Uanis(C15A) = Uanis(C15)
Uanis(C16A) = Uanis(C16)
Uanis(F3A) = Uanis(F3)
Uanis(C14A) = Uanis(C14)
Uanis(C5A) = Uanis(C5)
Uanis(C6A) = Uanis(C6)
Uanis(C7A) = Uanis(C7)
Uanis(S1) = Uanis(S1A)
Uanis(C10A) = Uanis(C10)
Uanis(C9) = Uanis(C8A)
Uanis(C9A) = Uanis(C8)
5. Others
 Sof(N2A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(N1A)=Sof(C1A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(S1A)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(N2B)=Sof(C3B)=Sof(H3B)=
 Sof(C2B)=Sof(H2B)=Sof(N1B)=Sof(C1B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(S1B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=0.5*(1-FVAR(2))
 Sof(S1)=Sof(N2)=Sof(C4)=Sof(H4)=Sof(C10)=Sof(H10)=Sof(N1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C1)=Sof(C5)=Sof(H5)=Sof(C7)=Sof(C9)=Sof(H9)=Sof(C6)=
 Sof(H6)=Sof(C8)=Sof(H8)=FVAR(1)
 Sof(C17A)=Sof(O1A)=Sof(O2A)=Sof(C11A)=Sof(C16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(2)
 Sof(F1)=Sof(F3)=Sof(F2)=Sof(C11)=Sof(C16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(C13)=
 Sof(H13)=Sof(C12)=Sof(O1)=Sof(O2)=Sof(C17)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C5A(H5A), C6A(H6A), C5B(H5B), C6B(H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C4(H4), C10(H10), C2(H2), C3(H3), C5(H5), C9(H9), C6(H6),
 C8(H8), C3A(H3A), C2A(H2A), C4A(H4A), C8A(H8A), C9A(H9A), C10A(H10A), C3B(H3B),
  C2B(H2B), C4B(H4B), C8B(H8B), C9B(H9B), C10B(H10B), C15A(H15A), C13A(H13A)
6.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), N2A(C3A,C2A,N1A,C1A,C4A), N2B(C3B,C2B,N1B,C1B,C4B),
 C11A(C16A,C15A,C14A,C13A,C12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 1.000000 0.500000 0.0413(2) Uani 1 2 d S . P . .
F1 F 0.3949(11) 0.577(4) 0.6405(10) 0.069(3) Uani 0.549(4) 1 d D . P A 1
F3 F 0.2592(5) 0.5529(19) 0.3994(4) 0.0623(17) Uani 0.549(4) 1 d . U P A 1
F2 F 0.1552(10) 0.919(4) 0.5396(7) 0.087(3) Uani 0.549(4) 1 d . U P A 1
C11 C 0.3297(6) 0.575(3) 0.5194(4) 0.0341(19) Uani 0.549(4) 1 d DG . P A 1
C16 C 0.2651(6) 0.633(2) 0.4609(5) 0.038(2) Uani 0.549(4) 1 d DG . P A 1
C15 C 0.2060(5) 0.747(3) 0.4675(6) 0.0586(19) Uani 0.549(4) 1 d G . P A 1
H15 H 0.162788 0.784806 0.428310 0.070 Uiso 0.549(4) 1 calc R U P A 1
C14 C 0.2114(6) 0.803(3) 0.5327(7) 0.061(2) Uani 0.549(4) 1 d G . P A 1
C13 C 0.2759(7) 0.746(3) 0.5912(6) 0.050(3) Uani 0.549(4) 1 d DG . P A 1
H13 H 0.279506 0.784206 0.634846 0.060 Uiso 0.549(4) 1 calc R U P A 1
C12 C 0.3351(7) 0.632(3) 0.5846(4) 0.0457(19) Uani 0.549(4) 1 d DG . P A 1
O1 O 0.4167(4) 0.6316(19) 0.4799(4) 0.0428(14) Uani 0.549(4) 1 d D U P A 1
O2 O 0.4203(4) 0.1785(17) 0.5372(4) 0.0534(14) Uani 0.549(4) 1 d D U P A 1
C17 C 0.3949(5) 0.4514(18) 0.5108(4) 0.0328(18) Uani 0.549(4) 1 d D U P A 1
S1 S 0.0667(2) 0.8124(11) 0.22268(17) 0.0793(11) Uani 0.592(6) 1 d D U P A 1
N2 N 0.4229(7) 1.092(4) 0.3813(6) 0.047(3) Uani 0.592(6) 1 d . . P A 1
C4 C 0.3550(7) 1.023(3) 0.3552(7) 0.053(3) Uani 0.592(6) 1 d . . P A 1
H4 H 0.338110 0.913321 0.382331 0.064 Uiso 0.592(6) 1 calc R U P A 1
C10 C 0.0523(5) 1.0216(15) 0.1112(4) 0.084(3) Uani 0.592(6) 1 d D U P A 1
H10 H 0.059982 1.111511 0.075827 0.101 Uiso 0.592(6) 1 calc R U P A 1
N1 N 0.3277(6) 1.253(3) 0.2467(6) 0.061(3) Uani 0.592(6) 1 d . . P A 1
C2 C 0.3977(7) 1.312(4) 0.2729(7) 0.061(3) Uani 0.592(6) 1 d . . P A 1
H2 H 0.415466 1.412954 0.245476 0.073 Uiso 0.592(6) 1 calc R U P A 1
C3 C 0.4441(6) 1.226(3) 0.3392(7) 0.054(4) Uani 0.592(6) 1 d . . P A 1
H3 H 0.492815 1.265033 0.354953 0.065 Uiso 0.592(6) 1 calc R U P A 1
C1 C 0.3064(6) 1.108(4) 0.2874(6) 0.056(3) Uani 0.592(6) 1 d . . P A 1
C5 C 0.2315(5) 1.014(3) 0.2629(6) 0.059(2) Uani 0.592(6) 1 d . . P A 1
H5 H 0.218822 0.908260 0.293545 0.071 Uiso 0.592(6) 1 calc R U P A 1
C7 C 0.1057(5) 0.9913(18) 0.1739(4) 0.077(2) Uani 0.592(6) 1 d D U P A 1
C9 C -0.0157(5) 0.9165(18) 0.0989(4) 0.082(3) Uani 0.592(6) 1 d D U P A 1
H9 H -0.055816 0.930464 0.055938 0.098 Uiso 0.592(6) 1 calc R U P A 1
C6 C 0.1796(5) 1.073(3) 0.1983(5) 0.059(2) Uani 0.592(6) 1 d . . P A 1
H6 H 0.192864 1.173395 0.167481 0.071 Uiso 0.592(6) 1 calc R U P A 1
C8 C -0.0177(5) 0.796(2) 0.1538(5) 0.087(3) Uani 0.592(6) 1 d D U P A 1
H8 H -0.058471 0.714376 0.155259 0.104 Uiso 0.592(6) 1 calc R U P A 1
N2A N 0.4091(13) 1.064(8) 0.3860(13) 0.047(3) Uani 0.204(3) 1 d G U P A -2
C3A C 0.4209(11) 1.258(8) 0.3396(17) 0.054(4) Uani 0.204(3) 1 d G U P A -2
H3A H 0.463816 1.372203 0.354203 0.065 Uiso 0.204(3) 1 calc R U P A -2
C2A C 0.3686(14) 1.280(7) 0.2713(16) 0.061(3) Uani 0.204(3) 1 d G U P A -2
H2A H 0.376462 1.409849 0.240184 0.073 Uiso 0.204(3) 1 calc R U P A -2
N1A N 0.3044(12) 1.109(7) 0.2494(11) 0.061(3) Uani 0.204(3) 1 d G U P A -2
C1A C 0.2926(11) 0.915(6) 0.2958(13) 0.056(3) Uani 0.204(3) 1 d DG U P A -2
C4A C 0.3449(15) 0.892(7) 0.3642(12) 0.053(3) Uani 0.204(3) 1 d G U P A -2
H4A H 0.336993 0.762662 0.395225 0.064 Uiso 0.204(3) 1 calc R U P A -2
C5A C 0.2282(11) 0.718(5) 0.2719(11) 0.059(2) Uani 0.204(3) 1 d D U P A -2
H5A H 0.203677 0.759898 0.300258 0.071 Uiso 0.204(3) 1 calc R U P A -2
C6A C 0.1739(10) 0.727(5) 0.1943(11) 0.059(2) Uani 0.204(3) 1 d D U P A -2
H6A H 0.194846 0.844344 0.168552 0.071 Uiso 0.204(3) 1 calc R U P A -2
C7A C 0.1002(9) 0.823(2) 0.1696(7) 0.077(2) Uani 0.204(3) 1 d D U P A -2
S1A S 0.0560(6) 1.042(3) 0.0928(5) 0.0793(11) Uani 0.204(3) 1 d D U P A -2
C8A C -0.0272(8) 1.082(4) 0.0908(10) 0.082(3) Uani 0.204(3) 1 d D U P A -2
H8A H -0.068620 1.184644 0.058351 0.098 Uiso 0.204(3) 1 calc R U P A -2
C9A C -0.0154(12) 0.927(4) 0.1486(12) 0.087(3) Uani 0.204(3) 1 d D U P A -2
H9A H -0.053133 0.912882 0.159897 0.104 Uiso 0.204(3) 1 calc R U P A -2
C10A C 0.0529(13) 0.775(3) 0.1956(8) 0.084(3) Uani 0.204(3) 1 d D U P A -2
H10A H 0.062362 0.664537 0.236344 0.101 Uiso 0.204(3) 1 calc R U P A -2
N2B N 0.4310(10) 0.078(6) 0.3779(9) 0.024(5) Uani 0.204(3) 1 d G U P A -2
C3B C 0.4603(8) 0.135(6) 0.3330(11) 0.027(5) Uani 0.204(3) 1 d G U P A -2
H3B H 0.508733 0.095210 0.347228 0.032 Uiso 0.204(3) 1 calc R U P A -2
C2B C 0.4171(10) 0.253(5) 0.2668(10) 0.031(5) Uani 0.204(3) 1 d G U P A -2
H2B H 0.436647 0.291125 0.236708 0.037 Uiso 0.204(3) 1 calc R U P A -2
N1B N 0.3447(10) 0.313(5) 0.2455(9) 0.032(5) Uani 0.204(3) 1 d G U P A -2
C1B C 0.3154(8) 0.255(5) 0.2904(11) 0.027(5) Uani 0.204(3) 1 d DG U P A -2
C4B C 0.3586(11) 0.138(5) 0.3566(10) 0.020(4) Uani 0.204(3) 1 d G U P A -2
H4B H 0.339059 0.099173 0.386684 0.024 Uiso 0.204(3) 1 calc R U P A -2
C5B C 0.2410(8) 0.345(5) 0.2688(8) 0.037(4) Uani 0.204(3) 1 d D U P A -2
H5B H 0.221954 0.221833 0.295585 0.045 Uiso 0.204(3) 1 calc R U P A -2
C6B C 0.1853(9) 0.351(4) 0.1914(8) 0.038(4) Uani 0.204(3) 1 d D U P A -2
H6B H 0.213258 0.326383 0.165789 0.046 Uiso 0.204(3) 1 calc R U P A -2
C7B C 0.1305(9) 0.072(4) 0.1665(10) 0.114(7) Uani 0.204(3) 1 d D U P A -2
S1B S 0.1021(8) -0.093(3) 0.2240(8) 0.122(5) Uani 0.204(3) 1 d D U P A -2
C8B C 0.0253(9) -0.268(4) 0.1589(12) 0.118(7) Uani 0.204(3) 1 d D U P A -2
H8B H -0.008915 -0.389420 0.165315 0.141 Uiso 0.204(3) 1 calc R U P A -2
C9B C 0.0237(10) -0.201(4) 0.0991(10) 0.113(7) Uani 0.204(3) 1 d D U P A -2
H9B H -0.013152 -0.272139 0.057384 0.136 Uiso 0.204(3) 1 calc R U P A -2
C10B C 0.0823(10) -0.011(4) 0.1030(9) 0.121(8) Uani 0.204(3) 1 d D U P A -2
H10B H 0.086616 0.050781 0.063941 0.145 Uiso 0.204(3) 1 calc R U P A -2
C17A C 0.4047(6) 0.390(3) 0.5401(4) 0.0328(18) Uani 0.451(4) 1 d D . P A 2
O1A O 0.4276(5) 0.467(2) 0.4996(4) 0.0428(14) Uani 0.451(4) 1 d D . P A 2
O2A O 0.4334(5) 0.191(2) 0.5881(5) 0.0534(14) Uani 0.451(4) 1 d D . P A 2
C11A C 0.3326(7) 0.541(3) 0.5356(5) 0.0341(19) Uani 0.451(4) 1 d DG . P A 2
C16A C 0.2707(7) 0.544(2) 0.4727(5) 0.038(2) Uani 0.451(4) 1 d DG . P A 2
C15A C 0.2090(7) 0.698(3) 0.4673(7) 0.0586(19) Uani 0.451(4) 1 d DG . P A 2
H15A H 0.167619 0.699863 0.425206 0.070 Uiso 0.451(4) 1 calc R U P A 2
C14A C 0.2092(7) 0.849(3) 0.5247(8) 0.061(2) Uani 0.451(4) 1 d G . P A 2
C13A C 0.2711(8) 0.846(3) 0.5875(7) 0.050(3) Uani 0.451(4) 1 d DG . P A 2
H13A H 0.271233 0.946815 0.625954 0.060 Uiso 0.451(4) 1 calc R U P A 2
C12A C 0.3328(8) 0.692(4) 0.5930(6) 0.0457(19) Uani 0.451(4) 1 d DG . P A 2
F3A F 0.2682(6) 0.405(2) 0.4177(5) 0.0623(17) Uani 0.451(4) 1 d . . P A 2
F2A F 0.1519(12) 0.992(5) 0.5197(9) 0.087(3) Uani 0.451(4) 1 d D U P A 2
F1A F 0.3902(14) 0.689(5) 0.6518(13) 0.069(3) Uani 0.451(4) 1 d D . P A 2


_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 2.185(7) . ?
Cd1 O1 2.185(7) 3_676 ?
Cd1 O2 2.279(7) 3_666 ?
Cd1 O2 2.279(7) 1_565 ?
Cd1 N2 2.368(12) 3_676 ?
Cd1 N2 2.368(12) . ?
Cd1 N2A 2.35(2) . ?
Cd1 O1A 2.427(9) 3_666 ?
Cd1 O1A 2.427(9) 1_565 ?
Cd1 O1A 2.641(9) 3_676 ?
Cd1 O1A 2.641(9) . ?
F1 C12 1.31(2) . ?
F3 C16 1.326(13) . ?
F2 C14 1.34(2) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C11 C17 1.546(9) . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
O1 C17 1.216(8) . ?
O2 C17 1.250(8) . ?
S1 C7 1.765(8) . ?
S1 C8 1.720(8) . ?
N2 C4 1.299(15) . ?
N2 C3 1.306(16) . ?
C4 H4 0.9300 . ?
C4 C1 1.400(15) . ?
C10 H10 0.9300 . ?
C10 C7 1.317(9) . ?
C10 C9 1.392(9) . ?
N1 C2 1.331(15) . ?
N1 C1 1.300(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(15) . ?
C3 H3 0.9300 . ?
C1 C5 1.457(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.348(14) . ?
C7 C6 1.426(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.309(9) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
N2A C3A 1.3900 . ?
N2A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A N1A 1.3900 . ?
N1A C1A 1.3900 . ?
C1A C4A 1.3900 . ?
C1A C5A 1.445(18) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9800 . ?
C5A C6A 1.547(10) . ?
C5A C5B 1.548(10) . ?
C6A H6A 0.9800 . ?
C6A C7A 1.436(18) . ?
C6A C6B 1.550(10) . ?
C7A S1A 1.740(10) . ?
C7A C10A 1.362(7) . ?
S1A C8A 1.731(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.325(10) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.462(7) . ?
C10A H10A 0.9300 . ?
N2B C3B 1.3900 . ?
N2B C4B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B N1B 1.3900 . ?
N1B C1B 1.3900 . ?
C1B C4B 1.3900 . ?
C1B C5B 1.454(16) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9800 . ?
C5B C6B 1.550(10) . ?
C6B H6B 0.9800 . ?
C6B C7B 1.527(14) . ?
C7B S1B 1.748(10) . ?
C7B C10B 1.330(10) . ?
S1B C8B 1.738(10) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.316(10) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.418(10) . ?
C10B H10B 0.9300 . ?
C17A O1A 1.220(9) . ?
C17A O2A 1.239(9) . ?
C17A C11A 1.591(16) . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A C15A 1.3900 . ?
C16A F3A 1.302(16) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A C13A 1.3900 . ?
C14A F2A 1.29(3) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A F1A 1.30(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 . 3_676 ?
O1 Cd1 O2 110.9(3) 3_676 1_565 ?
O1 Cd1 O2 69.1(3) . 1_565 ?
O1 Cd1 O2 69.1(3) 3_676 3_666 ?
O1 Cd1 O2 110.9(3) . 3_666 ?
O1 Cd1 N2 78.8(4) . . ?
O1 Cd1 N2 101.2(4) 3_676 . ?
O1 Cd1 N2 101.2(4) . 3_676 ?
O1 Cd1 N2 78.8(4) 3_676 3_676 ?
O1 Cd1 O1A 95.4(3) 3_676 3_666 ?
O1 Cd1 O1A 95.4(3) . 1_565 ?
O1 Cd1 O1A 84.6(3) 3_676 1_565 ?
O1 Cd1 O1A 84.6(3) . 3_666 ?
O1 Cd1 O1A 165.1(3) . 3_676 ?
O1 Cd1 O1A 14.9(3) 3_676 3_676 ?
O2 Cd1 O2 180.0 3_666 1_565 ?
O2 Cd1 N2 95.3(4) 3_666 3_676 ?
O2 Cd1 N2 84.7(4) 1_565 3_676 ?
O2 Cd1 N2 95.3(4) 1_565 . ?
O2 Cd1 N2 84.7(4) 3_666 . ?
O2 Cd1 O1A 36.4(3) 1_565 1_565 ?
O2 Cd1 O1A 104.5(3) 1_565 3_676 ?
O2 Cd1 O1A 75.5(3) 3_666 3_676 ?
O2 Cd1 O1A 143.6(3) 1_565 3_666 ?
O2 Cd1 O1A 36.4(3) 3_666 3_666 ?
O2 Cd1 O1A 143.6(3) 3_666 1_565 ?
N2 Cd1 N2 180.0 . 3_676 ?
N2 Cd1 O1A 103.9(5) . 3_666 ?
N2 Cd1 O1A 91.3(5) 3_676 3_676 ?
N2 Cd1 O1A 88.7(5) . 3_676 ?
N2 Cd1 O1A 103.9(5) 3_676 1_565 ?
N2 Cd1 O1A 76.1(5) 3_676 3_666 ?
N2 Cd1 O1A 76.1(5) . 1_565 ?
N2A Cd1 O1A 95.8(8) . 3_676 ?
N2A Cd1 O1A 84.2(8) . . ?
O1A Cd1 O1A 106.5(3) 3_666 3_676 ?
O1A Cd1 O1A 106.5(3) 1_565 . ?
O1A Cd1 O1A 73.5(3) 3_666 . ?
O1A Cd1 O1A 73.5(3) 1_565 3_676 ?
O1A Cd1 O1A 180.0 3_676 . ?
C16 C11 C12 120.0 . . ?
C16 C11 C17 119.1(3) . . ?
C12 C11 C17 120.9(3) . . ?
F3 C16 C11 119.2(7) . . ?
F3 C16 C15 120.6(7) . . ?
C11 C16 C15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 F2 120.5(7) . . ?
C13 C14 F2 119.5(7) . . ?
C13 C14 C15 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
F1 C12 C11 121.2(4) . . ?
F1 C12 C13 118.8(4) . . ?
C13 C12 C11 120.0 . . ?
C17 O1 Cd1 140.2(6) . . ?
C17 O2 Cd1 110.3(6) . 1_545 ?
O1 C17 C11 116.5(7) . . ?
O1 C17 O2 126.8(9) . . ?
O2 C17 C11 116.6(7) . . ?
C8 S1 C7 93.7(5) . . ?
C4 N2 Cd1 120.6(11) . . ?
C4 N2 C3 115.9(10) . . ?
C3 N2 Cd1 123.5(9) . . ?
N2 C4 H4 118.9 . . ?
N2 C4 C1 122.2(13) . . ?
C1 C4 H4 118.9 . . ?
C7 C10 H10 120.6 . . ?
C7 C10 C9 118.8(7) . . ?
C9 C10 H10 120.6 . . ?
C1 N1 C2 116.3(10) . . ?
N1 C2 H2 119.4 . . ?
N1 C2 C3 121.3(12) . . ?
C3 C2 H2 119.4 . . ?
N2 C3 C2 122.9(11) . . ?
N2 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C4 C1 C5 117.7(12) . . ?
N1 C1 C4 121.3(11) . . ?
N1 C1 C5 120.9(10) . . ?
C1 C5 H5 118.1 . . ?
C6 C5 C1 123.9(11) . . ?
C6 C5 H5 118.1 . . ?
C10 C7 S1 104.7(6) . . ?
C10 C7 C6 128.9(9) . . ?
C6 C7 S1 126.4(7) . . ?
C10 C9 H9 123.4 . . ?
C8 C9 C10 113.3(8) . . ?
C8 C9 H9 123.4 . . ?
C5 C6 C7 124.7(10) . . ?
C5 C6 H6 117.7 . . ?
C7 C6 H6 117.7 . . ?
S1 C8 H8 125.3 . . ?
C9 C8 S1 109.5(7) . . ?
C9 C8 H8 125.3 . . ?
C3A N2A Cd1 120.1(15) . . ?
C3A N2A C4A 120.0 . . ?
C4A N2A Cd1 119.8(15) . . ?
N2A C3A H3A 120.0 . . ?
C2A C3A N2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C3A C2A N1A 120.0 . . ?
N1A C2A H2A 120.0 . . ?
C1A N1A C2A 120.0 . . ?
N1A C1A C4A 120.0 . . ?
N1A C1A C5A 119.9(18) . . ?
C4A C1A C5A 119.9(18) . . ?
N2A C4A H4A 120.0 . . ?
C1A C4A N2A 120.0 . . ?
C1A C4A H4A 120.0 . . ?
C1A C5A H5A 110.4 . . ?
C1A C5A C6A 119(2) . . ?
C1A C5A C5B 114(2) . . ?
C6A C5A H5A 110.4 . . ?
C6A C5A C5B 91.7(14) . . ?
C5B C5A H5A 110.4 . . ?
C5A C6A H6A 109.8 . . ?
C5A C6A C6B 88.4(14) . . ?
C7A C6A C5A 122.9(18) . . ?
C7A C6A H6A 109.8 . . ?
C7A C6A C6B 114.3(13) . . ?
C6B C6A H6A 109.8 . . ?
C6A C7A S1A 120.6(15) . . ?
C10A C7A C6A 131.8(16) . . ?
C10A C7A S1A 107.6(8) . . ?
C8A S1A C7A 99.3(6) . . ?
S1A C8A H8A 129.8 . . ?
C9A C8A S1A 100.5(9) . . ?
C9A C8A H8A 129.8 . . ?
C8A C9A H9A 117.8 . . ?
C8A C9A C10A 124.4(13) . . ?
C10A C9A H9A 117.8 . . ?
C7A C10A C9A 108.3(10) . . ?
C7A C10A H10A 125.9 . . ?
C9A C10A H10A 125.9 . . ?
C3B N2B C4B 120.0 . . ?
N2B C3B H3B 120.0 . . ?
C2B C3B N2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
N1B C2B C3B 120.0 . . ?
N1B C2B H2B 120.0 . . ?
C2B N1B C1B 120.0 . . ?
N1B C1B C5B 118.8(15) . . ?
C4B C1B N1B 120.0 . . ?
C4B C1B C5B 121.0(15) . . ?
N2B C4B H4B 120.0 . . ?
C1B C4B N2B 120.0 . . ?
C1B C4B H4B 120.0 . . ?
C5A C5B H5B 110.3 . . ?
C5A C5B C6B 88.4(13) . . ?
C1B C5B C5A 114.4(18) . . ?
C1B C5B H5B 110.3 . . ?
C1B C5B C6B 121.3(16) . . ?
C6B C5B H5B 110.3 . . ?
C6A C6B H6B 105.6 . . ?
C5B C6B C6A 91.5(13) . . ?
C5B C6B H6B 105.6 . . ?
C7B C6B C6A 129.9(16) . . ?
C7B C6B C5B 116.3(16) . . ?
C7B C6B H6B 105.6 . . ?
C6B C7B S1B 118.5(13) . . ?
C10B C7B C6B 130.5(12) . . ?
C10B C7B S1B 107.5(9) . . ?
C8B S1B C7B 93.7(7) . . ?
S1B C8B H8B 125.8 . . ?
C9B C8B S1B 108.5(10) . . ?
C9B C8B H8B 125.8 . . ?
C8B C9B H9B 122.5 . . ?
C8B C9B C10B 115.1(10) . . ?
C10B C9B H9B 122.5 . . ?
C7B C10B C9B 115.2(10) . . ?
C7B C10B H10B 122.4 . . ?
C9B C10B H10B 122.4 . . ?
O1A C17A O2A 125.2(11) . . ?
O1A C17A C11A 122.1(9) . . ?
O2A C17A C11A 112.7(8) . . ?
Cd1 O1A Cd1 106.5(3) 1_545 . ?
C17A O1A Cd1 128.5(8) . . ?
C16A C11A C17A 119.7(4) . . ?
C16A C11A C12A 120.0 . . ?
C12A C11A C17A 120.1(4) . . ?
C15A C16A C11A 120.0 . . ?
F3A C16A C11A 122.0(8) . . ?
F3A C16A C15A 118.0(8) . . ?
C16A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
F2A C14A C15A 120.1(5) . . ?
F2A C14A C13A 119.9(4) . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
F1A C12A C11A 120.2(4) . . ?
F1A C12A C13A 119.8(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 C17 C11 97.8(10) . . . . ?
Cd1 O1 C17 O2 -81.2(13) . . . . ?
Cd1 O2 C17 C11 168.6(5) 1_545 . . . ?
Cd1 O2 C17 O1 -12.4(12) 1_545 . . . ?
Cd1 N2 C4 C1 172.6(10) . . . . ?
Cd1 N2 C3 C2 -172.5(10) . . . . ?
Cd1 N2A C3A C2A 176(2) . . . . ?
Cd1 N2A C4A C1A -176(2) . . . . ?
F3 C16 C15 C14 174.7(8) . . . . ?
F2 C14 C13 C12 -178.7(9) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 F1 179.2(9) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 C17 O1 61.5(11) . . . . ?
C16 C11 C17 O2 -119.3(8) . . . . ?
C16 C15 C14 F2 178.6(9) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 F1 -179.3(9) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 F3 -174.8(8) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 C17 O1 -118.0(7) . . . . ?
C12 C11 C17 O2 61.2(9) . . . . ?
C17 C11 C16 F3 5.7(10) . . . . ?
C17 C11 C16 C15 -179.5(9) . . . . ?
C17 C11 C12 F1 -1.3(11) . . . . ?
C17 C11 C12 C13 179.5(9) . . . . ?
S1 C7 C6 C5 2.2(16) . . . . ?
N2 C4 C1 N1 2(2) . . . . ?
N2 C4 C1 C5 179.2(13) . . . . ?
C4 N2 C3 C2 5(2) . . . . ?
C4 C1 C5 C6 -178.1(11) . . . . ?
C10 C7 C6 C5 -175.8(9) . . . . ?
C10 C9 C8 S1 -0.01(5) . . . . ?
N1 C2 C3 N2 -2(2) . . . . ?
N1 C1 C5 C6 -1(2) . . . . ?
C2 N1 C1 C4 1(2) . . . . ?
C2 N1 C1 C5 -176.4(12) . . . . ?
C3 N2 C4 C1 -4(2) . . . . ?
C1 N1 C2 C3 -1(2) . . . . ?
C1 C5 C6 C7 -178.2(10) . . . . ?
C7 S1 C8 C9 0.01(5) . . . . ?
C7 C10 C9 C8 0.00(3) . . . . ?
C9 C10 C7 S1 0.00(2) . . . . ?
C9 C10 C7 C6 178.3(9) . . . . ?
C8 S1 C7 C10 -0.01(4) . . . . ?
C8 S1 C7 C6 -178.3(9) . . . . ?
N2A C3A C2A N1A 0.0 . . . . ?
C3A N2A C4A C1A 0.0 . . . . ?
C3A C2A N1A C1A 0.0 . . . . ?
C2A N1A C1A C4A 0.0 . . . . ?
C2A N1A C1A C5A -175(2) . . . . ?
N1A C1A C4A N2A 0.0 . . . . ?
N1A C1A C5A C6A 1(3) . . . . ?
N1A C1A C5A C5B 107(2) . . . . ?
C1A C5A C6A C7A -122(2) . . . . ?
C1A C5A C6A C6B 120(2) . . . . ?
C1A C5A C5B C1B 0(3) . . . . ?
C1A C5A C5B C6B -124(2) . . . . ?
C4A N2A C3A C2A 0.0 . . . . ?
C4A C1A C5A C6A -175.0(18) . . . . ?
C4A C1A C5A C5B -69(3) . . . . ?
C5A C1A C4A N2A 175(2) . . . . ?
C5A C6A C7A S1A 144.3(17) . . . . ?
C5A C6A C7A C10A -35.8(17) . . . . ?
C5A C6A C6B C5B -1.2(16) . . . . ?
C5A C6A C6B C7B 126(2) . . . . ?
C5A C5B C6B C6A 1.2(16) . . . . ?
C5A C5B C6B C7B -135.6(19) . . . . ?
C6A C5A C5B C1B 122.7(18) . . . . ?
C6A C5A C5B C6B -1.2(16) . . . . ?
C6A C7A S1A C8A 179.9(2) . . . . ?
C6A C7A C10A C9A -179.9(3) . . . . ?
C6A C6B C7B S1B -84(2) . . . . ?
C6A C6B C7B C10B 72(3) . . . . ?
C7A C6A C6B C5B -126.9(18) . . . . ?
C7A C6A C6B C7B 0(3) . . . . ?
C7A S1A C8A C9A 0.00(7) . . . . ?
S1A C7A C10A C9A 0.00(4) . . . . ?
S1A C8A C9A C10A 0.00(11) . . . . ?
C8A C9A C10A C7A 0.00(10) . . . . ?
C10A C7A S1A C8A 0.00(3) . . . . ?
N2B C3B C2B N1B 0.0 . . . . ?
C3B N2B C4B C1B 0.0 . . . . ?
C3B C2B N1B C1B 0.0 . . . . ?
C2B N1B C1B C4B 0.0 . . . . ?
C2B N1B C1B C5B 175(2) . . . . ?
N1B C1B C4B N2B 0.0 . . . . ?
N1B C1B C5B C5A -76.1(19) . . . . ?
N1B C1B C5B C6B 28(3) . . . . ?
C1B C5B C6B C6A -117(2) . . . . ?
C1B C5B C6B C7B 107(2) . . . . ?
C4B N2B C3B C2B 0.0 . . . . ?
C4B C1B C5B C5A 99(2) . . . . ?
C4B C1B C5B C6B -157.2(16) . . . . ?
C5B C5A C6A C7A 119.4(19) . . . . ?
C5B C5A C6A C6B 1.2(16) . . . . ?
C5B C1B C4B N2B -175(2) . . . . ?
C5B C6B C7B S1B 33(2) . . . . ?
C5B C6B C7B C10B -171.4(14) . . . . ?
C6B C6A C7A S1A -110.8(17) . . . . ?
C6B C6A C7A C10A 69.1(17) . . . . ?
C6B C7B S1B C8B 161.0(16) . . . . ?
C6B C7B C10B C9B -158(2) . . . . ?
C7B S1B C8B C9B 0.00(3) . . . . ?
S1B C7B C10B C9B 0.01(6) . . . . ?
S1B C8B C9B C10B 0.00(6) . . . . ?
C8B C9B C10B C7B -0.01(9) . . . . ?
C10B C7B S1B C8B 0.00(3) . . . . ?
C17A C11A C16A C15A -175.1(9) . . . . ?
C17A C11A C16A F3A 5.0(9) . . . . ?
C17A C11A C12A C13A 175.1(9) . . . . ?
C17A C11A C12A F1A -5.2(10) . . . . ?
O1A C17A C11A C16A 49.3(14) . . . . ?
O1A C17A C11A C12A -125.8(9) . . . . ?
O2A C17A O1A Cd1 -100.7(14) . . . . ?
O2A C17A O1A Cd1 24.6(14) . . . 1_545 ?
O2A C17A C11A C16A -130.4(9) . . . . ?
O2A C17A C11A C12A 54.6(11) . . . . ?
C11A C17A O1A Cd1 79.7(11) . . . . ?
C11A C17A O1A Cd1 -155.0(8) . . . 1_545 ?
C11A C16A C15A C14A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C16A C11A C12A F1A 179.7(5) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A C15A C14A F2A 179.96(10) . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C14A C13A C12A F1A -179.7(5) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C12A C11A C16A F3A -179.9(4) . . . . ?
F3A C16A C15A C14A 179.9(4) . . . . ?
F2A C14A C13A C12A -179.96(10) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT088_2p                  
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.63 Note  
RESPONSE: The alarm of poor data / parameter ratio is due to the
 crystal which diffracted weakly after photoreaction.
;
