data_cd-ntp1_auto
_audit_creation_date               2023-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          C24Cd2N4O9S4
_chemical_formula_moiety           '2(C12 H9 Cd N2 O4.5 S2)'
_chemical_formula_sum              'C24 H18 Cd2 N4 O9 S4'
_chemical_formula_weight           859.46
_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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     7.27360(10)
_cell_length_b                     14.0708(2)
_cell_length_c                     28.4118(7)
_cell_angle_alpha                  89.135(2)
_cell_angle_beta                   88.052(2)
_cell_angle_gamma                  89.0670(10)
_cell_volume                       2905.44(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      17186
_cell_measurement_temperature      99.9(3)
_cell_measurement_theta_max        75.7940
_cell_measurement_theta_min        3.0610
_shelx_estimated_absorpt_T_max     0.317
_shelx_estimated_absorpt_T_min     0.050
_exptl_absorpt_coefficient_mu      14.934
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.65299
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.965
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1688
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_av_unetI/netI       0.0840
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.957
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         35
_diffrn_reflns_limit_l_min         0
_diffrn_reflns_number              11630
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.957
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.109
_diffrn_reflns_theta_min           3.113
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00  28.00   0.50    0.12    --  -45.86  38.00  90.00  136
  2  ω    -40.00  27.00   0.50    0.12    --  -45.86  38.00 -30.00  134
  3  ω    -40.00  12.00   0.50    0.12    --  -45.86  38.00-150.00  104
  4  ω    -62.00  24.00   0.50    0.12    --  -45.86  57.00-150.00  172
  5  ω   -105.00 -64.00   0.50    0.47    -- -104.50 104.00 -65.00   82
  6  ω   -120.00 -72.00   0.50    0.47    -- -104.50 137.00-176.20   96
  7  ω    -66.00 -36.00   0.50    0.47    -- -104.50 137.00-176.20   60
  8  ω   -105.00 -80.00   0.50    0.47    -- -104.50 125.00 -30.00   50
  9  ω    -63.00 -36.00   0.50    0.47    -- -104.50 125.00 -30.00   54
 10  ω   -100.00 -34.00   0.50    0.47    -- -104.50 125.00  90.00  132
 11  ω    -84.00 -43.00   0.50    0.47    -- -104.50 125.00 120.00   82
 12  ω   -123.00 -40.00   0.50    0.47    -- -104.50 140.00 130.99  166
 13  ω    -68.00 -42.00   0.50    0.47    -- -104.50  61.00  60.00   52
 14  ω    -24.00   3.00   0.50    0.12    --  -45.86 104.00 -65.00   54
 15  ω    -79.00 -36.00   0.50    0.12    --  -45.86 104.00 -65.00   86
 16  ω    -66.00 -40.00   0.50    0.47    -- -104.50  61.00 120.00   52
 17  ω   -130.00 -89.00   0.50    0.47    -- -104.50 -30.00  30.00   82
 18  ω   -169.00 -91.00   0.50    0.47    -- -104.50 -45.00 120.00  156
 19  ω   -115.00 -90.00   0.50    0.12    --  -45.86 -57.00 -90.00   50
 20  ω    -58.00 -30.00   0.50    0.12    --  -45.86 -57.00 -90.00   56
 21  ω   -118.00 -91.00   0.50    0.47    -- -104.50 -45.00-120.00   54
 22  ω   -173.00-132.00   0.50    0.47    -- -104.50 -45.00-120.00   82
 23  ω   -168.00-112.00   0.50    0.47    -- -104.50 -45.00-150.00  112
 24  ω   -138.00 -89.00   0.50    0.47    -- -104.50 -30.00 -90.00   98
 25  ω   -174.00-143.00   0.50    0.47    -- -104.50 -30.00 -90.00   62
 26  ω   -165.00-136.00   0.50    0.47    -- -104.50 -45.00 -30.00   58
 27  ω   -170.00-137.00   0.50    0.47    -- -104.50 -30.00  30.00   66
 28  ω   -151.00 -84.00   0.50    0.47    -- -104.50-104.00-166.00  134
 29  ω     34.00  74.00   0.50    0.47    --  105.07 -61.00-180.00   80
 30  ω     39.00 105.00   0.50    0.47    --  105.07 -77.00 -90.00  132
 31  ω     32.00  65.00   0.50    0.47    --  105.07 -61.00 -60.00   66
 32  ω     92.00 151.00   0.50    0.47    --  105.07 104.00 -65.00  118
 33  ω     94.00 145.00   0.50    0.47    --  105.07  15.00 120.00  102
 34  ω     34.00  75.00   0.50    0.47    --  105.07 -61.00  30.00   82
 35  ω     47.00  75.00   0.50    0.47    --  105.07 -61.00  60.00   56
 36  ω     79.00 112.00   0.50    0.47    --  105.07-125.00 150.00   66
 37  ω     38.00 112.00   0.50    0.47    --  105.07-125.00  90.00  148
 38  ω     42.00  99.00   0.50    0.47    --  105.07 -95.00   0.00  114
 39  ω     69.00 102.00   0.50    0.47    --  105.07 -95.00 -60.00   66
 40  ω     40.00  66.00   0.50    0.47    --  105.07 -95.00 -90.00   52
 41  ω     60.00  87.00   0.50    0.47    --  105.07-104.00-166.00   54
 42  ω     18.00  44.00   0.50    0.12    --   45.86-104.00-166.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  10643
_reflns_number_total               11630
_reflns_special_details
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max           6.082
_refine_diff_density_min           -3.606
_refine_diff_density_rms           0.390
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.224
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       770
_refine_ls_number_reflns           11630
_refine_ls_number_restraints       25
_refine_ls_R_factor_all            0.1108
_refine_ls_R_factor_gt             0.1058
_refine_ls_restrained_S_all        1.224
_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)+(0.0800P)²+124.7125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2902
_refine_ls_wR_factor_ref           0.2925
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.603(3)
 0.397(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Cd2-H9A \\sim Cd2-H9B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C31) \\sim Ueq, : with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O15) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C31) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C31) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Free rotating group:
 O9(H9A,H9B)
5.b Rotating group:
 O18(H18A,H18B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_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
 C1 C -0.146(2) 0.2777(11) 0.5342(6) 0.014(3) Uani 1 1 d . . . . .
 C2 C -0.188(3) 0.2528(12) 0.5813(7) 0.020(4) Uani 1 1 d . . . . .
 H2 H -0.180530 0.299168 0.605140 0.024 Uiso 1 1 calc R U . . .
 C3 C -0.241(3) 0.1631(13) 0.5932(7) 0.023(4) Uani 1 1 d . . . . .
 H3 H -0.275695 0.147460 0.624846 0.027 Uiso 1 1 calc R U . . .
 C4 C -0.243(3) 0.0943(13) 0.5585(8) 0.032(5) Uani 1 1 d . . . . .
 C5 C -0.203(3) 0.1160(14) 0.5115(8) 0.031(4) Uani 1 1 d . . . . .
 H5 H -0.210221 0.068669 0.488169 0.037 Uiso 1 1 calc R U . . .
 C6 C -0.152(3) 0.2073(13) 0.4993(8) 0.028(4) Uani 1 1 d . . . . .
 H6 H -0.122137 0.223087 0.467347 0.034 Uiso 1 1 calc R U . . .
 C7 C -0.335(3) 0.6872(12) 0.4363(7) 0.022(4) Uani 1 1 d . . . . .
 C8 C -0.342(3) 0.7732(12) 0.4617(7) 0.022(4) Uani 1 1 d . U . . .
 H8 H -0.383464 0.772957 0.493757 0.027 Uiso 1 1 calc R U . . .
 C9 C -0.290(3) 0.8574(12) 0.4400(8) 0.027(4) Uani 1 1 d . . . . .
 H9 H -0.292106 0.915186 0.456916 0.032 Uiso 1 1 calc R U . . .
 C10 C -0.232(3) 0.8556(14) 0.3917(8) 0.029(4) Uani 1 1 d . . . . .
 C11 C -0.219(3) 0.7733(12) 0.3676(7) 0.023(4) Uani 1 1 d . . . . .
 H11 H -0.171885 0.772837 0.335939 0.027 Uiso 1 1 calc R U . . .
 C12 C -0.275(2) 0.6890(12) 0.3902(7) 0.020(4) Uani 1 1 d . . . . .
 H12 H -0.271751 0.631619 0.372967 0.024 Uiso 1 1 calc R U . . .
 C13 C 0.534(3) 0.3003(14) 0.3648(7) 0.026(4) Uani 1 1 d . . . . .
 C14 C 0.514(3) 0.3561(14) 0.3243(7) 0.033(5) Uani 1 1 d . . . . .
 H14 H 0.482752 0.421551 0.327221 0.039 Uiso 1 1 calc R U . . .
 C15 C 0.540(3) 0.3186(18) 0.2808(8) 0.036(5) Uani 1 1 d . . . . .
 H15 H 0.518479 0.355554 0.253162 0.044 Uiso 1 1 calc R U . . .
 C16 C 0.598(3) 0.2234(14) 0.2781(7) 0.028(4) Uani 1 1 d . . . . .
 C17 C 0.617(3) 0.1672(14) 0.3175(7) 0.027(4) Uani 1 1 d . . . . .
 H17 H 0.650691 0.102012 0.314414 0.033 Uiso 1 1 calc R U . . .
 C18 C 0.589(3) 0.2045(14) 0.3603(7) 0.027(4) Uani 1 1 d . . . . .
 H18 H 0.606673 0.166122 0.387607 0.032 Uiso 1 1 calc R U . . .
 C19 C 0.038(3) 0.3600(14) 0.3436(7) 0.026(4) Uani 1 1 d . . . . .
 C20 C 0.015(3) 0.3645(16) 0.2956(7) 0.032(5) Uani 1 1 d . . . . .
 H20 H -0.024917 0.422291 0.281353 0.039 Uiso 1 1 calc R U . . .
 C21 C 0.051(4) 0.2856(17) 0.2680(8) 0.038(5) Uani 1 1 d . . . . .
 H21 H 0.041504 0.289850 0.234798 0.046 Uiso 1 1 calc R U . . .
 C22 C 0.099(3) 0.2010(14) 0.2894(7) 0.027(4) Uani 1 1 d . . . . .
 C23 C 0.117(3) 0.1916(15) 0.3372(8) 0.032(5) Uani 1 1 d . . . . .
 H23 H 0.152226 0.132405 0.351003 0.038 Uiso 1 1 calc R U . . .
 C24 C 0.083(2) 0.2714(14) 0.3648(7) 0.022(4) Uani 1 1 d . . . . .
 H24 H 0.090126 0.266196 0.398101 0.027 Uiso 1 1 calc R U . . .
 Cd1 Cd -0.22688(17) 0.43716(8) 0.44215(4) 0.0188(3) Uani 1 1 d . . . . .
 Cd2 Cd 0.29871(17) 0.49952(8) 0.42491(5) 0.0204(3) Uani 1 1 d D . . . .
 N1 N -0.310(4) -0.0004(13) 0.5720(7) 0.048(6) Uani 1 1 d . . . . .
 N2 N -0.171(2) 0.9448(11) 0.3696(7) 0.031(4) Uani 1 1 d . . . . .
 N3 N 0.623(2) 0.1833(13) 0.2315(6) 0.029(4) Uani 1 1 d . . . . .
 N4 N 0.140(3) 0.1162(14) 0.2599(7) 0.041(5) Uani 1 1 d . . . . .
 O1 O -0.290(4) -0.0644(14) 0.5427(8) 0.075(6) Uani 1 1 d . U . . .
 O2 O -0.374(3) -0.0137(11) 0.6109(6) 0.044(4) Uani 1 1 d . . . . .
 O3 O -0.149(3) 1.0150(11) 0.3942(7) 0.047(4) Uani 1 1 d . . . . .
 O4 O -0.157(3) 0.9468(12) 0.3265(6) 0.050(5) Uani 1 1 d . . . . .
 O5 O 0.625(3) 0.2356(12) 0.1965(6) 0.048(5) Uani 1 1 d . . . . .
 O6 O 0.658(3) 0.0971(11) 0.2291(6) 0.049(5) Uani 1 1 d . . . . .
 O7 O 0.106(3) 0.1211(14) 0.2186(6) 0.059(6) Uani 1 1 d . . . . .
 O8 O 0.204(3) 0.0453(12) 0.2789(7) 0.054(5) Uani 1 1 d . . . . .
 O9 O 0.383(2) 0.5762(10) 0.3540(5) 0.028(3) Uani 1 1 d G . . . .
 H9A H 0.326205 0.575338 0.327507 0.042 Uiso 1 1 d DG U . . .
 H9B H 0.479805 0.609998 0.347912 0.042 Uiso 1 1 d DG U . . .
 S1 S -0.0798(6) 0.3953(3) 0.51986(15) 0.0169(8) Uani 1 1 d . . . . .
 S2 S -0.4177(6) 0.5839(3) 0.46511(16) 0.0179(8) Uani 1 1 d . . . . .
 S3 S 0.0046(6) 0.4654(3) 0.37658(16) 0.0222(9) Uani 1 1 d . . . . .
 S4 S 0.4911(6) 0.3410(3) 0.42320(15) 0.0177(8) Uani 1 1 d . . . . .
 C25 C 0.512(3) 0.8537(13) 0.1575(6) 0.021(4) Uiso 1 1 d . . . . .
 C26 C 0.529(3) 0.8626(18) 0.2055(8) 0.040(5) Uani 1 1 d . . . . .
 H26 H 0.504925 0.922554 0.219609 0.048 Uiso 1 1 calc R U . . .
 C27 C 0.580(3) 0.7865(14) 0.2334(7) 0.026(4) Uani 1 1 d . . . . .
 H27 H 0.602338 0.793714 0.265886 0.032 Uiso 1 1 calc R U . . .
 C28 C 0.599(3) 0.6971(15) 0.2115(7) 0.033(5) Uani 1 1 d . . . . .
 C29 C 0.579(3) 0.6847(12) 0.1640(7) 0.024(4) Uani 1 1 d . . . . .
 H29 H 0.592507 0.623826 0.150125 0.028 Uiso 1 1 calc R U . . .
 C30 C 0.539(3) 0.7665(14) 0.1370(7) 0.025(4) Uani 1 1 d . . . . .
 H30 H 0.529970 0.761386 0.103855 0.031 Uiso 1 1 calc R U . . .
 C31 C 0.642(2) 1.2203(12) 0.0341(6) 0.015(3) Uani 1 1 d . U . . .
 C32 C 0.662(3) 1.2917(13) -0.0005(7) 0.026(4) Uani 1 1 d . . . . .
 H32 H 0.640582 1.277987 -0.032410 0.032 Uiso 1 1 calc R U . . .
 C33 C 0.714(4) 1.3832(14) 0.0118(8) 0.040(6) Uani 1 1 d . . . . .
 H33 H 0.729072 1.431455 -0.011710 0.048 Uiso 1 1 calc R U . . .
 C34 C 0.745(3) 1.4029(16) 0.0591(8) 0.036(5) Uani 1 1 d . . . . .
 C35 C 0.721(3) 1.3335(14) 0.0935(7) 0.027(4) Uani 1 1 d . . . . .
 H35 H 0.743203 1.347253 0.125406 0.032 Uiso 1 1 calc R U . . .
 C36 C 0.665(3) 1.2418(13) 0.0811(7) 0.023(4) Uani 1 1 d . . . . .
 H36 H 0.641939 1.194908 0.104872 0.027 Uiso 1 1 calc R U . . .
 C37 C 0.146(3) 1.1831(13) 0.0629(6) 0.022(4) Uiso 1 1 d . . . . .
 C38 C 0.152(3) 1.2713(12) 0.0376(8) 0.025(4) Uani 1 1 d . . . . .
 H38 H 0.121377 1.273316 0.005355 0.030 Uiso 1 1 calc R U . . .
 C39 C 0.202(4) 1.3546(13) 0.0594(8) 0.034(5) Uani 1 1 d . . . . .
 H39 H 0.207050 1.413031 0.042254 0.041 Uiso 1 1 calc R U . . .
 C40 C 0.244(3) 1.3507(14) 0.1054(7) 0.028(4) Uani 1 1 d . . . . .
 C41 C 0.250(3) 1.2664(14) 0.1323(7) 0.026(4) Uani 1 1 d . . . . .
 H41 H 0.286375 1.265445 0.164073 0.032 Uiso 1 1 calc R U . . .
 C42 C 0.198(3) 1.1833(12) 0.1095(7) 0.021(4) Uani 1 1 d . . . . .
 H42 H 0.199232 1.124904 0.126755 0.025 Uiso 1 1 calc R U . . .
 C43 C 0.011(3) 0.7976(14) 0.1369(7) 0.023(4) Uani 1 1 d . . . . .
 C44 C 0.021(3) 0.8580(13) 0.1748(7) 0.029(4) Uani 1 1 d . . . . .
 H44 H -0.005753 0.923861 0.170517 0.035 Uiso 1 1 calc R U . . .
 C45 C 0.068(3) 0.8248(13) 0.2182(7) 0.031(5) Uani 1 1 d . . . . .
 H45 H 0.076158 0.866296 0.244061 0.037 Uiso 1 1 calc R U . . .
 C46 C 0.104(3) 0.7265(14) 0.2232(7) 0.028(4) Uani 1 1 d . . . . .
 C47 C 0.091(3) 0.6649(14) 0.1862(8) 0.029(4) Uani 1 1 d . . . . .
 H47 H 0.110599 0.598498 0.190671 0.035 Uiso 1 1 calc R U . . .
 C48 C 0.049(3) 0.7020(13) 0.1423(7) 0.027(4) Uani 1 1 d . . . . .
 H48 H 0.046486 0.661387 0.115885 0.032 Uiso 1 1 calc R U . . .
 Cd3 Cd 0.25618(18) 0.93249(8) 0.05838(4) 0.0206(3) Uani 1 1 d . . . . .
 Cd4 Cd 0.77819(18) 0.99644(9) 0.07453(5) 0.0224(3) Uani 1 1 d . . . . .
 N5 N 0.158(3) 0.6914(13) 0.2684(6) 0.030(4) Uani 1 1 d . . . . .
 N6 N 0.295(3) 1.4385(12) 0.1295(7) 0.034(4) Uani 1 1 d . . . . .
 N7 N 0.808(3) 1.4949(13) 0.0737(8) 0.042(5) Uani 1 1 d . . . . .
 N8 N 0.659(3) 0.6171(13) 0.2408(7) 0.034(4) Uani 1 1 d . . . . .
 O10 O 0.198(3) 0.6051(11) 0.2721(6) 0.044(4) Uani 1 1 d . . . . .
 O11 O 0.170(2) 0.7449(11) 0.3013(5) 0.036(3) Uani 1 1 d . . . . .
 O12 O 0.308(3) 1.4371(12) 0.1719(7) 0.051(5) Uani 1 1 d . . . . .
 O13 O 0.326(3) 1.5086(11) 0.1045(7) 0.048(4) Uani 1 1 d . . . . .
 O14 O 0.844(3) 1.5069(13) 0.1135(7) 0.053(5) Uani 1 1 d . . . . .
 O15 O 0.822(4) 1.5565(13) 0.0429(8) 0.075(6) Uani 1 1 d . U . . .
 O16 O 0.674(3) 0.5381(12) 0.2222(6) 0.052(5) Uani 1 1 d . . . . .
 O17 O 0.687(3) 0.6287(12) 0.2824(6) 0.044(4) Uani 1 1 d . . . . .
 O18 O 0.844(2) 1.0694(10) 0.1447(5) 0.029(3) Uani 1 1 d . . . . .
 H18A H 0.759632 1.115392 0.152351 0.043 Uiso 1 1 d R U . . .
 H18B H 0.950559 1.102695 0.141822 0.043 Uiso 1 1 d R U . . .
 S5 S -0.0321(6) 0.8365(3) 0.07788(15) 0.0162(8) Uani 1 1 d . . . . .
 S6 S 0.0757(6) 1.0816(3) 0.03473(16) 0.0200(9) Uani 1 1 d . . . . .
 S7 S 0.5762(6) 1.1055(3) 0.01896(16) 0.0198(8) Uani 1 1 d . . . . .
 S8 S 0.4715(6) 0.9598(3) 0.12362(16) 0.0225(9) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 C1 C2 1.40(3) . ?
 C1 C6 1.41(2) . ?
 C1 S1 1.768(16) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.36(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.39(3) . ?
 C4 C5 1.39(3) . ?
 C4 N1 1.47(3) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.38(3) . ?
 C6 H6 0.9500 . ?
 C7 C8 1.42(2) . ?
 C7 C12 1.37(3) . ?
 C7 S2 1.761(19) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.38(3) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.42(3) . ?
 C10 C11 1.36(3) . ?
 C10 N2 1.46(2) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.40(2) . ?
 C12 H12 0.9500 . ?
 C13 C14 1.39(3) . ?
 C13 C18 1.41(3) . ?
 C13 S4 1.78(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.36(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.40(3) . ?
 C16 C17 1.37(3) . ?
 C16 N3 1.45(3) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.34(3) . ?
 C18 H18 0.9500 . ?
 C19 C20 1.38(3) . ?
 C19 C24 1.42(3) . ?
 C19 S3 1.77(2) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.38(3) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.37(3) . ?
 C22 C23 1.37(3) . ?
 C22 N4 1.49(2) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.39(3) . ?
 C24 H24 0.9500 . ?
 Cd1 S1 2.543(4) . ?
 Cd1 S2 2.550(4) . ?
 Cd1 S3 2.500(5) . ?
 Cd1 S4 2.553(4) 1_455 ?
 Cd2 O9 2.338(13) . ?
 Cd2 S1 2.648(4) 2_566 ?
 Cd2 S2 2.693(4) 1_655 ?
 Cd2 S3 2.635(5) . ?
 Cd2 S4 2.614(4) . ?
 N1 O1 1.24(3) . ?
 N1 O2 1.20(3) . ?
 N2 O3 1.24(3) . ?
 N2 O4 1.23(3) . ?
 N3 O5 1.23(2) . ?
 N3 O6 1.24(2) . ?
 N4 O7 1.21(3) . ?
 N4 O8 1.22(3) . ?
 O9 H9A 0.8698 . ?
 O9 H9B 0.8697 . ?
 C25 C26 1.38(3) . ?
 C25 C30 1.37(3) . ?
 C25 S8 1.790(19) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.38(3) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.41(3) . ?
 C28 C29 1.38(3) . ?
 C28 N8 1.46(3) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.41(2) . ?
 C30 H30 0.9500 . ?
 C31 C32 1.40(3) . ?
 C31 C36 1.39(3) . ?
 C31 S7 1.757(17) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.40(3) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.40(3) . ?
 C34 C35 1.38(3) . ?
 C34 N7 1.45(3) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.41(3) . ?
 C36 H36 0.9500 . ?
 C37 C38 1.42(2) . ?
 C37 C42 1.39(3) . ?
 C37 S6 1.740(19) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.39(3) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.35(3) . ?
 C40 C41 1.40(3) . ?
 C40 N6 1.48(3) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.41(3) . ?
 C42 H42 0.9500 . ?
 C43 C44 1.39(3) . ?
 C43 C48 1.38(3) . ?
 C43 S5 1.792(19) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.36(3) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.41(3) . ?
 C46 C47 1.38(3) . ?
 C46 N5 1.43(2) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.39(3) . ?
 C48 H48 0.9500 . ?
 Cd3 S5 2.553(4) . ?
 Cd3 S6 2.550(4) . ?
 Cd3 S7 2.536(4) 2_675 ?
 Cd3 S8 2.505(5) . ?
 Cd4 O18 2.324(14) . ?
 Cd4 S5 2.622(4) 1_655 ?
 Cd4 S6 2.697(5) 1_655 ?
 Cd4 S7 2.649(4) . ?
 Cd4 S8 2.644(5) . ?
 N5 O10 1.25(2) . ?
 N5 O11 1.22(2) . ?
 N6 O12 1.21(3) . ?
 N6 O13 1.23(3) . ?
 N7 O14 1.19(3) . ?
 N7 O15 1.22(3) . ?
 N8 O16 1.24(3) . ?
 N8 O17 1.22(3) . ?
 O18 H18A 0.9104 . ?
 O18 H18B 0.9101 . ?

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
 C2 C1 C6 119.2(16) . . ?
 C2 C1 S1 119.5(12) . . ?
 C6 C1 S1 121.3(14) . . ?
 C1 C2 H2 119.7 . . ?
 C3 C2 C1 120.6(16) . . ?
 C3 C2 H2 119.7 . . ?
 C2 C3 H3 120.3 . . ?
 C2 C3 C4 119.4(19) . . ?
 C4 C3 H3 120.3 . . ?
 C3 C4 N1 117.9(19) . . ?
 C5 C4 C3 121.8(18) . . ?
 C5 C4 N1 119.9(19) . . ?
 C4 C5 H5 120.6 . . ?
 C6 C5 C4 118.9(19) . . ?
 C6 C5 H5 120.6 . . ?
 C1 C6 H6 120.0 . . ?
 C5 C6 C1 120.1(19) . . ?
 C5 C6 H6 120.0 . . ?
 C8 C7 S2 117.8(15) . . ?
 C12 C7 C8 118.9(17) . . ?
 C12 C7 S2 123.1(14) . . ?
 C7 C8 H8 119.8 . . ?
 C9 C8 C7 120.4(18) . . ?
 C9 C8 H8 119.8 . . ?
 C8 C9 H9 120.8 . . ?
 C8 C9 C10 118.3(17) . . ?
 C10 C9 H9 120.8 . . ?
 C9 C10 N2 117.7(18) . . ?
 C11 C10 C9 121.9(18) . . ?
 C11 C10 N2 120.2(19) . . ?
 C10 C11 H11 120.7 . . ?
 C10 C11 C12 118.6(19) . . ?
 C12 C11 H11 120.7 . . ?
 C7 C12 C11 121.8(17) . . ?
 C7 C12 H12 119.1 . . ?
 C11 C12 H12 119.1 . . ?
 C14 C13 C18 119.1(18) . . ?
 C14 C13 S4 124.5(15) . . ?
 C18 C13 S4 116.4(15) . . ?
 C13 C14 H14 119.4 . . ?
 C15 C14 C13 121.2(19) . . ?
 C15 C14 H14 119.4 . . ?
 C14 C15 H15 121.2 . . ?
 C14 C15 C16 117.5(19) . . ?
 C16 C15 H15 121.2 . . ?
 C15 C16 N3 117.4(19) . . ?
 C17 C16 C15 122.0(19) . . ?
 C17 C16 N3 120.4(18) . . ?
 C16 C17 H17 120.1 . . ?
 C18 C17 C16 119.9(19) . . ?
 C18 C17 H17 120.1 . . ?
 C13 C18 H18 119.9 . . ?
 C17 C18 C13 120.1(19) . . ?
 C17 C18 H18 119.9 . . ?
 C20 C19 C24 118.8(19) . . ?
 C20 C19 S3 118.6(16) . . ?
 C24 C19 S3 122.5(16) . . ?
 C19 C20 H20 119.6 . . ?
 C19 C20 C21 121(2) . . ?
 C21 C20 H20 119.6 . . ?
 C20 C21 H21 120.4 . . ?
 C22 C21 C20 119(2) . . ?
 C22 C21 H21 120.4 . . ?
 C21 C22 N4 119.4(19) . . ?
 C23 C22 C21 122.6(19) . . ?
 C23 C22 N4 117.9(19) . . ?
 C22 C23 H23 120.9 . . ?
 C22 C23 C24 118(2) . . ?
 C24 C23 H23 120.9 . . ?
 C19 C24 H24 119.8 . . ?
 C23 C24 C19 120.4(19) . . ?
 C23 C24 H24 119.8 . . ?
 S1 Cd1 S2 100.93(14) . . ?
 S1 Cd1 S4 115.59(14) . 1_455 ?
 S2 Cd1 S4 93.41(14) . 1_455 ?
 S3 Cd1 S1 112.83(15) . . ?
 S3 Cd1 S2 114.19(14) . . ?
 S3 Cd1 S4 117.08(15) . 1_455 ?
 O9 Cd2 S1 113.1(4) . 2_566 ?
 O9 Cd2 S2 88.6(4) . 1_655 ?
 O9 Cd2 S3 80.6(4) . . ?
 O9 Cd2 S4 104.0(4) . . ?
 S1 Cd2 S2 86.89(13) 2_566 1_655 ?
 S3 Cd2 S1 86.55(13) . 2_566 ?
 S3 Cd2 S2 163.99(14) . 1_655 ?
 S4 Cd2 S1 142.49(14) . 2_566 ?
 S4 Cd2 S2 88.81(13) . 1_655 ?
 S4 Cd2 S3 105.19(14) . . ?
 O1 N1 C4 118(2) . . ?
 O2 N1 C4 119.4(18) . . ?
 O2 N1 O1 123(2) . . ?
 O3 N2 C10 119.6(19) . . ?
 O4 N2 C10 116.9(18) . . ?
 O4 N2 O3 123.3(18) . . ?
 O5 N3 C16 120.1(18) . . ?
 O5 N3 O6 122.0(17) . . ?
 O6 N3 C16 117.5(18) . . ?
 O7 N4 C22 118(2) . . ?
 O7 N4 O8 124(2) . . ?
 O8 N4 C22 118.2(19) . . ?
 Cd2 O9 H9A 127.8 . . ?
 Cd2 O9 H9B 127.6 . . ?
 H9A O9 H9B 104.5 . . ?
 C1 S1 Cd1 106.3(5) . . ?
 C1 S1 Cd2 103.5(6) . 2_566 ?
 Cd1 S1 Cd2 97.70(14) . 2_566 ?
 C7 S2 Cd1 111.7(7) . . ?
 C7 S2 Cd2 115.8(6) . 1_455 ?
 Cd1 S2 Cd2 86.53(12) . 1_455 ?
 C19 S3 Cd1 109.6(7) . . ?
 C19 S3 Cd2 110.3(7) . . ?
 Cd1 S3 Cd2 100.49(17) . . ?
 C13 S4 Cd1 105.1(7) . 1_655 ?
 C13 S4 Cd2 112.1(7) . . ?
 Cd1 S4 Cd2 88.16(12) 1_655 . ?
 C26 C25 S8 117.6(16) . . ?
 C30 C25 C26 119.9(19) . . ?
 C30 C25 S8 122.3(14) . . ?
 C25 C26 H26 119.3 . . ?
 C27 C26 C25 121(2) . . ?
 C27 C26 H26 119.3 . . ?
 C26 C27 H27 121.4 . . ?
 C26 C27 C28 117.1(19) . . ?
 C28 C27 H27 121.4 . . ?
 C27 C28 N8 117.0(19) . . ?
 C29 C28 C27 123.2(18) . . ?
 C29 C28 N8 119.6(19) . . ?
 C28 C29 H29 121.6 . . ?
 C28 C29 C30 116.7(18) . . ?
 C30 C29 H29 121.6 . . ?
 C25 C30 C29 121.5(19) . . ?
 C25 C30 H30 119.3 . . ?
 C29 C30 H30 119.3 . . ?
 C32 C31 S7 120.5(14) . . ?
 C36 C31 C32 119.7(16) . . ?
 C36 C31 S7 119.6(14) . . ?
 C31 C32 H32 119.8 . . ?
 C33 C32 C31 120.3(19) . . ?
 C33 C32 H32 119.8 . . ?
 C32 C33 H33 120.3 . . ?
 C32 C33 C34 119(2) . . ?
 C34 C33 H33 120.3 . . ?
 C33 C34 N7 122(2) . . ?
 C35 C34 C33 121(2) . . ?
 C35 C34 N7 117(2) . . ?
 C34 C35 H35 120.1 . . ?
 C34 C35 C36 119.8(19) . . ?
 C36 C35 H35 120.1 . . ?
 C31 C36 C35 120.0(17) . . ?
 C31 C36 H36 120.0 . . ?
 C35 C36 H36 120.0 . . ?
 C38 C37 S6 119.5(15) . . ?
 C42 C37 C38 117.2(17) . . ?
 C42 C37 S6 123.3(14) . . ?
 C37 C38 H38 119.5 . . ?
 C39 C38 C37 121.1(19) . . ?
 C39 C38 H38 119.5 . . ?
 C38 C39 H39 120.6 . . ?
 C40 C39 C38 118.8(18) . . ?
 C40 C39 H39 120.6 . . ?
 C39 C40 C41 123.9(18) . . ?
 C39 C40 N6 119.8(19) . . ?
 C41 C40 N6 116.3(18) . . ?
 C40 C41 H41 121.9 . . ?
 C40 C41 C42 116.2(18) . . ?
 C42 C41 H41 121.9 . . ?
 C37 C42 C41 122.8(18) . . ?
 C37 C42 H42 118.6 . . ?
 C41 C42 H42 118.6 . . ?
 C44 C43 S5 124.2(15) . . ?
 C48 C43 C44 120.4(18) . . ?
 C48 C43 S5 115.2(15) . . ?
 C43 C44 H44 119.4 . . ?
 C45 C44 C43 121.3(17) . . ?
 C45 C44 H44 119.4 . . ?
 C44 C45 H45 121.2 . . ?
 C44 C45 C46 117.5(18) . . ?
 C46 C45 H45 121.2 . . ?
 C45 C46 N5 117.8(18) . . ?
 C47 C46 C45 122.1(18) . . ?
 C47 C46 N5 120.0(17) . . ?
 C46 C47 H47 120.7 . . ?
 C46 C47 C48 118.6(18) . . ?
 C48 C47 H47 120.7 . . ?
 C43 C48 C47 120.0(18) . . ?
 C43 C48 H48 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 S6 Cd3 S5 93.88(14) . . ?
 S7 Cd3 S5 116.03(14) 2_675 . ?
 S7 Cd3 S6 100.58(15) 2_675 . ?
 S8 Cd3 S5 117.58(15) . . ?
 S8 Cd3 S6 113.16(15) . . ?
 S8 Cd3 S7 112.61(16) . 2_675 ?
 O18 Cd4 S5 103.5(4) . 1_655 ?
 O18 Cd4 S6 88.1(4) . 1_655 ?
 O18 Cd4 S7 112.9(4) . . ?
 O18 Cd4 S8 80.5(4) . . ?
 S5 Cd4 S6 88.98(13) 1_655 1_655 ?
 S5 Cd4 S7 143.24(14) 1_655 . ?
 S5 Cd4 S8 104.24(14) 1_655 . ?
 S7 Cd4 S6 87.15(14) . 1_655 ?
 S8 Cd4 S6 164.19(15) . 1_655 ?
 S8 Cd4 S7 87.25(14) . . ?
 O10 N5 C46 117.6(17) . . ?
 O11 N5 C46 120.8(17) . . ?
 O11 N5 O10 121.6(17) . . ?
 O12 N6 C40 119.4(18) . . ?
 O12 N6 O13 123.7(19) . . ?
 O13 N6 C40 116.8(19) . . ?
 O14 N7 C34 120(2) . . ?
 O14 N7 O15 124(2) . . ?
 O15 N7 C34 117(2) . . ?
 O16 N8 C28 117.7(19) . . ?
 O17 N8 C28 120.0(19) . . ?
 O17 N8 O16 122.3(18) . . ?
 Cd4 O18 H18A 111.6 . . ?
 Cd4 O18 H18B 111.4 . . ?
 H18A O18 H18B 102.5 . . ?
 C43 S5 Cd3 100.9(7) . . ?
 C43 S5 Cd4 112.8(6) . 1_455 ?
 Cd3 S5 Cd4 87.93(12) . 1_455 ?
 C37 S6 Cd3 113.0(7) . . ?
 C37 S6 Cd4 115.3(7) . 1_455 ?
 Cd3 S6 Cd4 86.39(13) . 1_455 ?
 C31 S7 Cd3 106.6(6) . 2_675 ?
 C31 S7 Cd4 102.3(6) . . ?
 Cd3 S7 Cd4 97.75(14) 2_675 . ?
 C25 S8 Cd3 111.8(6) . . ?
 C25 S8 Cd4 107.4(6) . . ?
 Cd3 S8 Cd4 100.50(16) . . ?

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
 C1 C2 C3 C4 3(3) . . . . ?
 C2 C1 C6 C5 1(3) . . . . ?
 C2 C1 S1 Cd1 -141.5(13) . . . . ?
 C2 C1 S1 Cd2 -39.1(15) . . . 2_566 ?
 C2 C3 C4 C5 -4(3) . . . . ?
 C2 C3 C4 N1 -177(2) . . . . ?
 C3 C4 C5 C6 3(4) . . . . ?
 C3 C4 N1 O1 -171(2) . . . . ?
 C3 C4 N1 O2 6(4) . . . . ?
 C4 C5 C6 C1 -1(3) . . . . ?
 C5 C4 N1 O1 16(4) . . . . ?
 C5 C4 N1 O2 -167(2) . . . . ?
 C6 C1 C2 C3 -2(3) . . . . ?
 C6 C1 S1 Cd1 39.8(16) . . . . ?
 C6 C1 S1 Cd2 142.2(15) . . . 2_566 ?
 C7 C8 C9 C10 1(3) . . . . ?
 C8 C7 C12 C11 1(3) . . . . ?
 C8 C7 S2 Cd1 -143.5(13) . . . . ?
 C8 C7 S2 Cd2 119.6(14) . . . 1_455 ?
 C8 C9 C10 C11 -4(3) . . . . ?
 C8 C9 C10 N2 -178.0(18) . . . . ?
 C9 C10 C11 C12 4(3) . . . . ?
 C9 C10 N2 O3 9(3) . . . . ?
 C9 C10 N2 O4 -166.2(19) . . . . ?
 C10 C11 C12 C7 -3(3) . . . . ?
 C11 C10 N2 O3 -165.4(19) . . . . ?
 C11 C10 N2 O4 19(3) . . . . ?
 C12 C7 C8 C9 0(3) . . . . ?
 C12 C7 S2 Cd1 40.3(17) . . . . ?
 C12 C7 S2 Cd2 -56.6(17) . . . 1_455 ?
 C13 C14 C15 C16 -4(4) . . . . ?
 C14 C13 C18 C17 -2(3) . . . . ?
 C14 C13 S4 Cd1 -78(2) . . . 1_655 ?
 C14 C13 S4 Cd2 16(2) . . . . ?
 C14 C15 C16 C17 4(3) . . . . ?
 C14 C15 C16 N3 179(2) . . . . ?
 C15 C16 C17 C18 -3(3) . . . . ?
 C15 C16 N3 O5 13(3) . . . . ?
 C15 C16 N3 O6 -174(2) . . . . ?
 C16 C17 C18 C13 2(3) . . . . ?
 C17 C16 N3 O5 -172(2) . . . . ?
 C17 C16 N3 O6 1(3) . . . . ?
 C18 C13 C14 C15 3(4) . . . . ?
 C18 C13 S4 Cd1 103.2(16) . . . 1_655 ?
 C18 C13 S4 Cd2 -162.6(15) . . . . ?
 C19 C20 C21 C22 3(4) . . . . ?
 C20 C19 C24 C23 5(3) . . . . ?
 C20 C19 S3 Cd1 125.6(16) . . . . ?
 C20 C19 S3 Cd2 -124.7(16) . . . . ?
 C20 C21 C22 C23 -1(4) . . . . ?
 C20 C21 C22 N4 -179(2) . . . . ?
 C21 C22 C23 C24 1(3) . . . . ?
 C21 C22 N4 O7 -10(3) . . . . ?
 C21 C22 N4 O8 171(2) . . . . ?
 C22 C23 C24 C19 -2(3) . . . . ?
 C23 C22 N4 O7 172(2) . . . . ?
 C23 C22 N4 O8 -7(3) . . . . ?
 C24 C19 C20 C21 -5(3) . . . . ?
 C24 C19 S3 Cd1 -53.2(17) . . . . ?
 C24 C19 S3 Cd2 56.5(17) . . . . ?
 N1 C4 C5 C6 176(2) . . . . ?
 N2 C10 C11 C12 178.8(17) . . . . ?
 N3 C16 C17 C18 -178(2) . . . . ?
 N4 C22 C23 C24 178.7(19) . . . . ?
 S1 C1 C2 C3 179.4(14) . . . . ?
 S1 C1 C6 C5 179.5(17) . . . . ?
 S2 C7 C8 C9 -176.2(16) . . . . ?
 S2 C7 C12 C11 176.9(14) . . . . ?
 S3 C19 C20 C21 176.0(19) . . . . ?
 S3 C19 C24 C23 -176.6(16) . . . . ?
 S4 C13 C14 C15 -176.1(19) . . . . ?
 S4 C13 C18 C17 177.3(17) . . . . ?
 C25 C26 C27 C28 -5(3) . . . . ?
 C26 C25 C30 C29 2(3) . . . . ?
 C26 C25 S8 Cd3 -142.9(16) . . . . ?
 C26 C25 S8 Cd4 107.8(16) . . . . ?
 C26 C27 C28 C29 4(3) . . . . ?
 C26 C27 C28 N8 178(2) . . . . ?
 C27 C28 C29 C30 0(3) . . . . ?
 C27 C28 N8 O16 180(2) . . . . ?
 C27 C28 N8 O17 2(3) . . . . ?
 C28 C29 C30 C25 -3(3) . . . . ?
 C29 C28 N8 O16 -6(3) . . . . ?
 C29 C28 N8 O17 176(2) . . . . ?
 C30 C25 C26 C27 3(3) . . . . ?
 C30 C25 S8 Cd3 41.8(18) . . . . ?
 C30 C25 S8 Cd4 -67.5(17) . . . . ?
 C31 C32 C33 C34 -1(4) . . . . ?
 C32 C31 C36 C35 -5(3) . . . . ?
 C32 C31 S7 Cd3 39.7(16) . . . 2_675 ?
 C32 C31 S7 Cd4 141.8(14) . . . . ?
 C32 C33 C34 C35 -1(4) . . . . ?
 C32 C33 C34 N7 177(2) . . . . ?
 C33 C34 C35 C36 -1(3) . . . . ?
 C33 C34 N7 O14 -175(2) . . . . ?
 C33 C34 N7 O15 5(4) . . . . ?
 C34 C35 C36 C31 3(3) . . . . ?
 C35 C34 N7 O14 3(3) . . . . ?
 C35 C34 N7 O15 -178(2) . . . . ?
 C36 C31 C32 C33 3(3) . . . . ?
 C36 C31 S7 Cd3 -144.0(13) . . . 2_675 ?
 C36 C31 S7 Cd4 -42.0(15) . . . . ?
 C37 C38 C39 C40 -1(3) . . . . ?
 C38 C37 C42 C41 2(3) . . . . ?
 C38 C37 S6 Cd3 142.2(14) . . . . ?
 C38 C37 S6 Cd4 -120.6(15) . . . 1_455 ?
 C38 C39 C40 C41 4(4) . . . . ?
 C38 C39 C40 N6 -179.1(19) . . . . ?
 C39 C40 C41 C42 -4(3) . . . . ?
 C39 C40 N6 O12 170(2) . . . . ?
 C39 C40 N6 O13 -12(3) . . . . ?
 C40 C41 C42 C37 1(3) . . . . ?
 C41 C40 N6 O12 -12(3) . . . . ?
 C41 C40 N6 O13 166(2) . . . . ?
 C42 C37 C38 C39 -2(3) . . . . ?
 C42 C37 S6 Cd3 -37.8(18) . . . . ?
 C42 C37 S6 Cd4 59.4(18) . . . 1_455 ?
 C43 C44 C45 C46 -1(3) . . . . ?
 C44 C43 C48 C47 2(3) . . . . ?
 C44 C43 S5 Cd3 65.5(19) . . . . ?
 C44 C43 S5 Cd4 -27(2) . . . 1_455 ?
 C44 C45 C46 C47 0(4) . . . . ?
 C44 C45 C46 N5 178(2) . . . . ?
 C45 C46 C47 C48 3(3) . . . . ?
 C45 C46 N5 O10 -177(2) . . . . ?
 C45 C46 N5 O11 1(3) . . . . ?
 C46 C47 C48 C43 -4(3) . . . . ?
 C47 C46 N5 O10 2(3) . . . . ?
 C47 C46 N5 O11 180(2) . . . . ?
 C48 C43 C44 C45 0(3) . . . . ?
 C48 C43 S5 Cd3 -109.9(15) . . . . ?
 C48 C43 S5 Cd4 157.8(14) . . . 1_455 ?
 N5 C46 C47 C48 -176(2) . . . . ?
 N6 C40 C41 C42 179.0(17) . . . . ?
 N7 C34 C35 C36 -178.4(19) . . . . ?
 N8 C28 C29 C30 -174.0(19) . . . . ?
 S5 C43 C44 C45 -175.1(18) . . . . ?
 S5 C43 C48 C47 177.8(17) . . . . ?
 S6 C37 C38 C39 177.9(17) . . . . ?
 S6 C37 C42 C41 -178.0(15) . . . . ?
 S7 C31 C32 C33 179.7(18) . . . . ?
 S7 C31 C36 C35 178.8(14) . . . . ?
 S8 C25 C26 C27 -172.7(18) . . . . ?
 S8 C25 C30 C29 176.8(15) . . . . ?

_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
;
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.603(3)
 2 0.397(3)

