# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_14
_database_code_depnum_ccdc_archive 'CCDC 1423082'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_audit_creation_date             2015-09-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.11 svn.r3215 for OlexSys, GUI svn.r5091)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C144 H128 Cd6 N32 O32 S4), 10(H2 O)'
_chemical_formula_sum            'C72 H86 Cd3 N16 O26 S2'
_chemical_formula_weight         1992.88
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.6010(17)
_cell_length_b                   17.872(3)
_cell_length_c                   21.185(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.196(3)
_cell_angle_gamma                90
_cell_volume                     3990.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27258
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.655
_diffrn_reflns_theta_min         1.494
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6773
_reflns_number_total             9224
_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       'Bruker SMART (Bruker, 2007)'
_computing_data_collection       'Bruker SMART (Bruker, 2007)'
_computing_data_reduction        'Bruker SMART (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.038
_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)+(0.0455P)²+7.6050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 H10A-O10 = H10B-O10 = H9A-O9 = H9B-O9 = H11C-O11 = H11D-O11 = H12A-O12A =
 H12B-O12A = H13C-O13B = H13D-O13B
 0.85 with sigma of 0.02
 H10A-H10B = H9A-H9B = H11D-H11C = H12A-H12B = H13C-H13D
 1.4 with sigma of 0.02
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B} of O8, {H9A,H9B} of O9, {H10A,H10B} of O10, All
  C(H,H) groups
 At 1.5 times of:
  {H11C,H11D} of O11, {H12A,H12B} of O12A, {H13C,H13D} of O13B, {H13A,H13B}
  of O13A, {H12C,H12D} of O12B
2. Others
 Sof(O12B)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(O12A)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Sof(O13A)=Sof(H13A)=Sof(H13B)=1-FVAR(2)
 Sof(O13B)=Sof(H13C)=Sof(H13D)=FVAR(2)
3.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O11(H11C,H11D), O12A(H12A,H12B),
 O12B(H12C,H12D), O13A(H13A,H13B), O13B(H13C,H13D)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C21(H21A,H21B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C30(H30), C34(H34), C35(H35), C36(H36)
;
_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
Cd1 Cd 0.21988(3) 0.69988(2) 0.58371(2) 0.02469(9) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.5000 1.0000 0.03390(12) Uani 1 2 d S T P . .
S1 S 0.65985(10) 0.89028(6) 0.38414(5) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.3825(3) 0.75442(17) 0.53509(15) 0.0354(7) Uani 1 1 d . . . . .
O3 O 0.9722(3) 0.67062(19) 0.57857(15) 0.0419(8) Uani 1 1 d . . . . .
O2 O 0.4973(3) 0.67457(19) 0.59663(15) 0.0420(8) Uani 1 1 d . . . . .
O4 O 1.0505(3) 0.75654(19) 0.51977(15) 0.0392(7) Uani 1 1 d . . . . .
O5 O 0.6225(4) 0.9538(2) 0.41886(17) 0.0558(10) Uani 1 1 d . . . . .
O6 O 0.7791(3) 0.9037(2) 0.35942(16) 0.0515(9) Uani 1 1 d . . . . .
O7 O 0.5611(4) 0.8644(2) 0.33736(17) 0.0612(11) Uani 1 1 d . . . . .
O8 O 0.3544(3) 0.59829(19) 0.99526(17) 0.0487(8) Uani 1 1 d . . . . .
H8A H 0.3308 0.6349 0.9711 0.058 Uiso 1 1 d R . . . .
H8B H 0.2956 0.5894 1.0185 0.058 Uiso 1 1 d R . . . .
O9 O 0.6299(5) 0.6972(3) 0.7162(2) 0.0971(17) Uani 1 1 d . . . . .
H9A H 0.6020 0.6862 0.6780 0.116 Uiso 1 1 d R . . . .
H9B H 0.5776 0.6800 0.7415 0.116 Uiso 1 1 d R . . . .
O10 O 0.8183(5) 0.9054(3) 0.2250(3) 0.1078(19) Uani 1 1 d . . . . .
H10A H 0.8069 0.9048 0.2641 0.129 Uiso 1 1 d R . . . .
H10B H 0.7397 0.8819 0.2177 0.129 Uiso 1 1 d R . . . .
O11 O 0.9811(5) 0.9858(3) 0.4254(3) 0.110(2) Uani 1 1 d . . . . .
H11C H 0.9596 0.9782 0.4623 0.165 Uiso 1 1 d R . . . .
H11D H 0.9252 0.9677 0.3979 0.165 Uiso 1 1 d R . . . .
O12A O 0.1339(5) 0.6422(4) 0.9331(3) 0.065(2) Uani 0.645(8) 1 d . . . A 1
H12A H 0.0926 0.6484 0.8968 0.097 Uiso 0.645(8) 1 d R . . A 1
H12B H 0.1384 0.6835 0.9531 0.097 Uiso 0.645(8) 1 d R . . A 1
O12B O 0.0927(10) 0.5939(6) 0.9988(6) 0.062(4) Uani 0.355(8) 1 d . . . A 2
H12C H 0.1447 0.6109 0.9746 0.093 Uiso 0.355(8) 1 d R . . A 2
H12D H 0.0208 0.6146 0.9899 0.093 Uiso 0.355(8) 1 d R . . A 2
O13A O 0.289(4) 0.829(3) 0.3391(18) 0.20(2) Uani 0.51(7) 1 d . . . B 3
H13A H 0.2922 0.7832 0.3292 0.302 Uiso 0.51(7) 1 d R . . B 3
H13B H 0.2820 0.8557 0.3056 0.302 Uiso 0.51(7) 1 d R . . B 3
O13B O 0.3079(19) 0.8094(16) 0.3453(8) 0.084(8) Uani 0.49(7) 1 d . . . B 4
H13C H 0.3749 0.8334 0.3583 0.127 Uiso 0.49(7) 1 d R . . B 4
H13D H 0.2661 0.8002 0.3764 0.127 Uiso 0.49(7) 1 d R . . B 4
N1 N 0.2265(4) 0.6173(2) 0.66602(17) 0.0354(8) Uani 1 1 d . . . . .
N2 N 0.1569(4) 0.5369(2) 0.73269(18) 0.0410(9) Uani 1 1 d . . . . .
N3 N 0.2290(3) 0.3824(2) 0.86609(16) 0.0303(8) Uani 1 1 d . . . . .
N4 N 0.3828(3) 0.4387(2) 0.92414(17) 0.0344(8) Uani 1 1 d . . . . .
N5 N 0.2231(3) 0.6057(2) 0.51093(16) 0.0311(8) Uani 1 1 d . . . . .
N6 N 0.2895(3) 0.52980(19) 0.44078(16) 0.0280(7) Uani 1 1 d . . . . .
N7 N 0.2675(3) 0.6394(2) 0.24234(18) 0.0390(9) Uani 1 1 d . . . . .
N8 N 0.2302(3) 0.7021(2) 0.15315(17) 0.0341(8) Uani 1 1 d . . . . .
C1 C 0.0558(4) 0.4128(3) 0.7365(2) 0.0361(10) Uani 1 1 d . . . . .
C2 C 0.0251(4) 0.4037(4) 0.6718(2) 0.0486(13) Uani 1 1 d . . . . .
H2 H 0.0144 0.4454 0.6457 0.058 Uiso 1 1 calc R . . . .
C3 C 0.0101(5) 0.3333(4) 0.6460(3) 0.0591(17) Uani 1 1 d . . . . .
H3 H -0.0115 0.3282 0.6024 0.071 Uiso 1 1 calc R . . . .
C4 C 0.0259(5) 0.2718(4) 0.6821(3) 0.0608(16) Uani 1 1 d . . . . .
H4 H 0.0163 0.2245 0.6640 0.073 Uiso 1 1 calc R . . . .
C5 C 0.0572(5) 0.2799(3) 0.7476(3) 0.0514(13) Uani 1 1 d . . . . .
H5 H 0.0684 0.2374 0.7729 0.062 Uiso 1 1 calc R . . . .
C6 C 0.0717(4) 0.3501(3) 0.7757(2) 0.0367(10) Uani 1 1 d . . . . .
C7 C 0.0682(5) 0.4910(3) 0.7641(2) 0.0462(12) Uani 1 1 d . . . . .
H7A H -0.0145 0.5149 0.7597 0.055 Uiso 1 1 calc R . . . .
H7B H 0.0971 0.4878 0.8090 0.055 Uiso 1 1 calc R . . . .
C8 C 0.1250(4) 0.5880(3) 0.6871(2) 0.0405(11) Uani 1 1 d . . . . .
H8 H 0.0421 0.6009 0.6724 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3280(5) 0.5830(3) 0.7000(3) 0.0489(13) Uani 1 1 d . . . . .
H9 H 0.4128 0.5917 0.6951 0.059 Uiso 1 1 calc R . . . .
C10 C 0.2850(5) 0.5344(3) 0.7419(3) 0.0554(15) Uani 1 1 d . . . . .
H10 H 0.3341 0.5050 0.7712 0.067 Uiso 1 1 calc R . . . .
C11 C 0.0980(4) 0.3543(3) 0.8462(2) 0.0399(11) Uani 1 1 d . . . . .
H11A H 0.0881 0.3050 0.8641 0.048 Uiso 1 1 calc R . . . .
H11B H 0.0369 0.3874 0.8626 0.048 Uiso 1 1 calc R . . . .
C12 C 0.2626(4) 0.4261(3) 0.9163(2) 0.0348(10) Uani 1 1 d . . . . .
H12 H 0.2056 0.4452 0.9426 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4303(4) 0.4003(3) 0.8762(2) 0.0356(10) Uani 1 1 d . . . . .
H13 H 0.5155 0.3989 0.8696 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3363(4) 0.3646(3) 0.8396(2) 0.0362(10) Uani 1 1 d . . . . .
H14 H 0.3436 0.3346 0.8043 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4633(4) 0.5529(3) 0.37597(19) 0.0318(9) Uani 1 1 d . . . . .
C16 C 0.4274(4) 0.6106(3) 0.3333(2) 0.0363(10) Uani 1 1 d . . . . .
C17 C 0.5183(4) 0.6601(3) 0.3170(3) 0.0484(13) Uani 1 1 d . . . . .
H17 H 0.4951 0.6978 0.2878 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6443(5) 0.6550(3) 0.3434(3) 0.0509(13) Uani 1 1 d . . . . .
H18 H 0.7043 0.6892 0.3324 0.061 Uiso 1 1 calc R . . . .
C19 C 0.6784(5) 0.5989(4) 0.3858(2) 0.0549(14) Uani 1 1 d . . . . .
C20 C 0.5895(5) 0.5494(3) 0.4009(2) 0.0479(13) Uani 1 1 d . . . . .
H20 H 0.6145 0.5112 0.4293 0.058 Uiso 1 1 calc R . . . .
C21 C 0.3700(5) 0.4976(3) 0.3959(2) 0.0405(11) Uani 1 1 d . . . . .
H21A H 0.3170 0.4799 0.3587 0.049 Uiso 1 1 calc R . . . .
H21B H 0.4153 0.4549 0.4155 0.049 Uiso 1 1 calc R . . . .
C22 C 0.3078(4) 0.5951(2) 0.47094(19) 0.0305(9) Uani 1 1 d . . . . .
H22 H 0.3721 0.6287 0.4645 0.037 Uiso 1 1 calc R . . . .
C23 C 0.1467(4) 0.5439(3) 0.5050(2) 0.0362(10) Uani 1 1 d . . . . .
H23 H 0.0774 0.5358 0.5276 0.043 Uiso 1 1 calc R . . . .
C24 C 0.1862(4) 0.4964(3) 0.4619(2) 0.0354(10) Uani 1 1 d . . . . .
H24 H 0.1505 0.4506 0.4492 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6006(3) 0.7442(2) 0.52089(18) 0.0239(8) Uani 1 1 d . . . . .
C26 C 0.7220(4) 0.7200(2) 0.54213(18) 0.0266(8) Uani 1 1 d . . . . .
H26 H 0.7338 0.6865 0.5758 0.032 Uiso 1 1 calc R . . . .
C27 C 0.8261(4) 0.7450(2) 0.51387(18) 0.0257(8) Uani 1 1 d . . . . .
C28 C 0.8092(3) 0.7958(2) 0.46351(18) 0.0251(8) Uani 1 1 d . . . . .
H28 H 0.8784 0.8142 0.4449 0.030 Uiso 1 1 calc R . . . .
C29 C 0.6858(4) 0.8185(2) 0.44182(18) 0.0252(8) Uani 1 1 d . . . . .
C30 C 0.5819(4) 0.7916(2) 0.46926(18) 0.0271(8) Uani 1 1 d . . . . .
H30 H 0.5002 0.8054 0.4530 0.033 Uiso 1 1 calc R . . . .
C31 C 0.4863(4) 0.7224(2) 0.55465(19) 0.0268(8) Uani 1 1 d . . . . .
C32 C 0.9574(4) 0.7218(2) 0.53917(18) 0.0273(9) Uani 1 1 d . . . . .
C33 C 0.2896(5) 0.6233(4) 0.3096(2) 0.0569(16) Uani 1 1 d . . . . .
H33A H 0.2416 0.5791 0.3186 0.068 Uiso 1 1 calc R . . . .
H33B H 0.2579 0.6648 0.3329 0.068 Uiso 1 1 calc R . . . .
C34 C 0.2508(4) 0.7069(3) 0.2155(2) 0.0363(10) Uani 1 1 d . . . . .
H34 H 0.2535 0.7516 0.2380 0.044 Uiso 1 1 calc R . . . .
C35 C 0.2545(5) 0.5884(3) 0.1948(3) 0.0473(12) Uani 1 1 d . . . . .
H35 H 0.2591 0.5366 0.1990 0.057 Uiso 1 1 calc R . . . .
C36 C 0.2334(5) 0.6275(3) 0.1400(2) 0.0430(11) Uani 1 1 d . . . . .
H36 H 0.2228 0.6067 0.0995 0.052 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.316(3) . ?
Cd1 O4 2.358(3) 1_455 ?
Cd1 N1 2.280(4) . ?
Cd1 N5 2.285(3) . ?
Cd1 N8 2.283(4) 4_576 ?
Cd2 O5 2.409(3) 2_646 ?
Cd2 O5 2.409(3) 4_576 ?
Cd2 O8 2.333(3) 3_667 ?
Cd2 O8 2.333(3) . ?
Cd2 N4 2.213(3) 3_667 ?
Cd2 N4 2.213(3) . ?
S1 O5 1.432(4) . ?
S1 O6 1.440(4) . ?
S1 O7 1.438(4) . ?
S1 C29 1.773(4) . ?
O1 C31 1.270(5) . ?
O3 C32 1.236(5) . ?
O2 C31 1.230(5) . ?
O4 Cd1 2.358(3) 1_655 ?
O4 C32 1.271(5) . ?
O5 Cd2 2.409(3) 2_656 ?
O8 H8A 0.8506 . ?
O8 H8B 0.8497 . ?
O9 H9A 0.8525 . ?
O9 H9B 0.8679 . ?
O10 H10A 0.8495 . ?
O10 H10B 0.9303 . ?
O11 H11C 0.8501 . ?
O11 H11D 0.8501 . ?
O12A H12A 0.8499 . ?
O12A H12B 0.8499 . ?
O12B H12C 0.8496 . ?
O12B H12D 0.8498 . ?
O13A H13A 0.8499 . ?
O13A H13B 0.8500 . ?
O13B H13C 0.8500 . ?
O13B H13D 0.8499 . ?
N1 C8 1.317(6) . ?
N1 C9 1.372(6) . ?
N2 C7 1.461(6) . ?
N2 C8 1.345(6) . ?
N2 C10 1.352(7) . ?
N3 C11 1.494(5) . ?
N3 C12 1.337(5) . ?
N3 C14 1.359(5) . ?
N4 C12 1.287(5) . ?
N4 C13 1.365(6) . ?
N5 C22 1.313(5) . ?
N5 C23 1.368(5) . ?
N6 C21 1.462(6) . ?
N6 C22 1.334(5) . ?
N6 C24 1.364(5) . ?
N7 C33 1.448(6) . ?
N7 C34 1.337(6) . ?
N7 C35 1.355(7) . ?
N8 Cd1 2.283(4) 4_575 ?
N8 C34 1.318(5) . ?
N8 C36 1.363(6) . ?
C1 C2 1.383(6) . ?
C1 C6 1.394(6) . ?
C1 C7 1.515(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.340(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(7) . ?
C6 C11 1.491(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.355(7) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.354(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(6) . ?
C15 C20 1.386(6) . ?
C15 C21 1.492(6) . ?
C16 C17 1.379(6) . ?
C16 C33 1.509(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(8) . ?
C19 C20 1.356(8) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.346(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 C30 1.381(5) . ?
C25 C31 1.523(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(6) . ?
C27 C28 1.398(5) . ?
C27 C32 1.496(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(5) . ?
C29 C30 1.385(5) . ?
C30 H30 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.353(7) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O4 96.95(11) . 1_455 ?
N1 Cd1 O1 130.51(12) . . ?
N1 Cd1 O4 132.55(12) . 1_455 ?
N1 Cd1 N5 92.16(13) . . ?
N1 Cd1 N8 90.51(13) . 4_576 ?
N5 Cd1 O1 86.78(11) . . ?
N5 Cd1 O4 89.69(12) . 1_455 ?
N8 Cd1 O1 88.70(12) 4_576 . ?
N8 Cd1 O4 91.20(12) 4_576 1_455 ?
N8 Cd1 N5 175.47(13) 4_576 . ?
O5 Cd2 O5 180.0 2_646 4_576 ?
O8 Cd2 O5 83.31(13) . 2_646 ?
O8 Cd2 O5 83.31(13) 3_667 4_576 ?
O8 Cd2 O5 96.69(13) . 4_576 ?
O8 Cd2 O5 96.69(13) 3_667 2_646 ?
O8 Cd2 O8 180.0 . 3_667 ?
N4 Cd2 O5 92.58(13) . 2_646 ?
N4 Cd2 O5 87.42(13) . 4_576 ?
N4 Cd2 O5 87.42(13) 3_667 2_646 ?
N4 Cd2 O5 92.58(13) 3_667 4_576 ?
N4 Cd2 O8 91.43(13) . . ?
N4 Cd2 O8 88.57(13) . 3_667 ?
N4 Cd2 O8 91.43(13) 3_667 3_667 ?
N4 Cd2 O8 88.57(13) 3_667 . ?
N4 Cd2 N4 180.0 . 3_667 ?
O5 S1 O6 110.9(2) . . ?
O5 S1 O7 112.8(3) . . ?
O5 S1 C29 104.55(19) . . ?
O6 S1 C29 107.13(19) . . ?
O7 S1 O6 113.9(2) . . ?
O7 S1 C29 106.8(2) . . ?
C31 O1 Cd1 109.0(2) . . ?
C32 O4 Cd1 100.0(3) . 1_655 ?
S1 O5 Cd2 147.0(2) . 2_656 ?
Cd2 O8 H8A 139.0 . . ?
Cd2 O8 H8B 111.0 . . ?
H8A O8 H8B 107.7 . . ?
H9A O9 H9B 109.0 . . ?
H10A O10 H10B 86.4 . . ?
H11C O11 H11D 109.5 . . ?
H12A O12A H12B 109.5 . . ?
H12C O12B H12D 109.6 . . ?
H13A O13A H13B 109.5 . . ?
H13C O13B H13D 109.5 . . ?
C8 N1 Cd1 123.9(3) . . ?
C8 N1 C9 105.5(4) . . ?
C9 N1 Cd1 130.4(3) . . ?
C8 N2 C7 125.7(4) . . ?
C8 N2 C10 107.2(4) . . ?
C10 N2 C7 127.0(4) . . ?
C12 N3 C11 125.5(4) . . ?
C12 N3 C14 107.6(4) . . ?
C14 N3 C11 126.8(4) . . ?
C12 N4 Cd2 130.6(3) . . ?
C12 N4 C13 104.8(4) . . ?
C13 N4 Cd2 124.5(3) . . ?
C22 N5 Cd1 127.1(3) . . ?
C22 N5 C23 105.3(4) . . ?
C23 N5 Cd1 127.2(3) . . ?
C22 N6 C21 126.2(4) . . ?
C22 N6 C24 107.8(4) . . ?
C24 N6 C21 125.9(4) . . ?
C34 N7 C33 126.7(5) . . ?
C34 N7 C35 107.0(4) . . ?
C35 N7 C33 126.3(5) . . ?
C34 N8 Cd1 125.9(3) . 4_575 ?
C34 N8 C36 105.3(4) . . ?
C36 N8 Cd1 128.2(3) . 4_575 ?
C2 C1 C6 119.7(5) . . ?
C2 C1 C7 119.5(5) . . ?
C6 C1 C7 120.8(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C11 123.6(4) . . ?
C5 C6 C1 118.0(5) . . ?
C5 C6 C11 118.3(4) . . ?
N2 C7 C1 112.0(4) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 N2 111.2(4) . . ?
N1 C8 H8 124.4 . . ?
N2 C8 H8 124.4 . . ?
N1 C9 H9 125.4 . . ?
C10 C9 N1 109.3(4) . . ?
C10 C9 H9 125.4 . . ?
N2 C10 C9 106.7(4) . . ?
N2 C10 H10 126.6 . . ?
C9 C10 H10 126.6 . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C6 C11 N3 111.6(3) . . ?
C6 C11 H11A 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 H12 123.8 . . ?
N4 C12 N3 112.3(4) . . ?
N4 C12 H12 123.8 . . ?
N4 C13 H13 124.6 . . ?
C14 C13 N4 110.8(4) . . ?
C14 C13 H13 124.6 . . ?
N3 C14 H14 127.8 . . ?
C13 C14 N3 104.5(4) . . ?
C13 C14 H14 127.8 . . ?
C16 C15 C21 122.1(4) . . ?
C20 C15 C16 117.6(4) . . ?
C20 C15 C21 120.3(4) . . ?
C15 C16 C33 120.8(4) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 C33 119.9(4) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.4(5) . . ?
C15 C20 H20 118.4 . . ?
C19 C20 C15 123.2(5) . . ?
C19 C20 H20 118.4 . . ?
N6 C21 C15 112.0(4) . . ?
N6 C21 H21A 109.2 . . ?
N6 C21 H21B 109.2 . . ?
C15 C21 H21A 109.2 . . ?
C15 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N5 C22 N6 111.2(4) . . ?
N5 C22 H22 124.4 . . ?
N6 C22 H22 124.4 . . ?
N5 C23 H23 124.9 . . ?
C24 C23 N5 110.3(4) . . ?
C24 C23 H23 124.9 . . ?
N6 C24 H24 127.3 . . ?
C23 C24 N6 105.5(4) . . ?
C23 C24 H24 127.3 . . ?
C26 C25 C31 121.7(4) . . ?
C30 C25 C26 119.8(3) . . ?
C30 C25 C31 118.4(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 C32 120.6(4) . . ?
C28 C27 C32 119.5(4) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(3) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 S1 120.4(3) . . ?
C30 C29 S1 118.0(3) . . ?
C30 C29 C28 121.3(4) . . ?
C25 C30 C29 119.5(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O1 C31 C25 115.9(4) . . ?
O2 C31 O1 124.1(4) . . ?
O2 C31 C25 119.9(4) . . ?
O3 C32 O4 122.3(4) . . ?
O3 C32 C27 119.5(4) . . ?
O4 C32 C27 118.2(4) . . ?
N7 C33 C16 113.9(4) . . ?
N7 C33 H33A 108.8 . . ?
N7 C33 H33B 108.8 . . ?
C16 C33 H33A 108.8 . . ?
C16 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
N7 C34 H34 124.2 . . ?
N8 C34 N7 111.5(4) . . ?
N8 C34 H34 124.2 . . ?
N7 C35 H35 126.7 . . ?
C36 C35 N7 106.6(4) . . ?
C36 C35 H35 126.7 . . ?
N8 C36 H36 125.2 . . ?
C35 C36 N8 109.5(5) . . ?
C35 C36 H36 125.2 . . ?

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 C31 O2 -5.5(5) . . . . ?
Cd1 O1 C31 C25 172.1(3) . . . . ?
Cd1 O4 C32 O3 -3.6(5) 1_655 . . . ?
Cd1 O4 C32 C27 175.3(3) 1_655 . . . ?
Cd1 N1 C8 N2 175.3(3) . . . . ?
Cd1 N1 C9 C10 -175.9(4) . . . . ?
Cd1 N5 C22 N6 172.3(3) . . . . ?
Cd1 N5 C23 C24 -172.6(3) . . . . ?
Cd1 N8 C34 N7 -172.1(3) 4_575 . . . ?
Cd1 N8 C36 C35 172.8(3) 4_575 . . . ?
Cd2 N4 C12 N3 -176.0(3) . . . . ?
Cd2 N4 C13 C14 176.0(3) . . . . ?
S1 C29 C30 C25 -170.2(3) . . . . ?
O5 S1 C29 C28 -106.3(4) . . . . ?
O5 S1 C29 C30 66.9(4) . . . . ?
O6 S1 O5 Cd2 -156.0(4) . . . 2_656 ?
O6 S1 C29 C28 11.5(4) . . . . ?
O6 S1 C29 C30 -175.3(3) . . . . ?
O7 S1 O5 Cd2 74.8(5) . . . 2_656 ?
O7 S1 C29 C28 133.9(4) . . . . ?
O7 S1 C29 C30 -52.9(4) . . . . ?
N1 C9 C10 N2 1.7(7) . . . . ?
N4 C13 C14 N3 0.3(5) . . . . ?
N5 C23 C24 N6 0.1(5) . . . . ?
N7 C35 C36 N8 -1.5(6) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C1 C6 C11 N3 -70.7(6) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
C2 C1 C6 C11 -176.6(4) . . . . ?
C2 C1 C7 N2 -54.0(6) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C4 C5 C6 C11 176.7(4) . . . . ?
C5 C6 C11 N3 112.0(5) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C6 C1 C7 N2 127.8(4) . . . . ?
C7 N2 C8 N1 -176.7(4) . . . . ?
C7 N2 C10 C9 176.1(5) . . . . ?
C7 C1 C2 C3 -178.3(4) . . . . ?
C7 C1 C6 C5 179.0(4) . . . . ?
C7 C1 C6 C11 1.6(7) . . . . ?
C8 N1 C9 C10 -1.1(6) . . . . ?
C8 N2 C7 C1 99.6(6) . . . . ?
C8 N2 C10 C9 -1.6(6) . . . . ?
C9 N1 C8 N2 0.0(6) . . . . ?
C10 N2 C7 C1 -77.7(7) . . . . ?
C10 N2 C8 N1 1.0(6) . . . . ?
C11 N3 C12 N4 176.7(4) . . . . ?
C11 N3 C14 C13 -176.6(4) . . . . ?
C12 N3 C11 C6 144.7(4) . . . . ?
C12 N3 C14 C13 -0.5(5) . . . . ?
C12 N4 C13 C14 0.0(5) . . . . ?
C13 N4 C12 N3 -0.4(5) . . . . ?
C14 N3 C11 C6 -40.0(6) . . . . ?
C14 N3 C12 N4 0.6(5) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C15 C16 C33 N7 -137.6(5) . . . . ?
C16 C15 C20 C19 0.0(8) . . . . ?
C16 C15 C21 N6 -74.8(5) . . . . ?
C16 C17 C18 C19 0.8(8) . . . . ?
C17 C16 C33 N7 48.0(7) . . . . ?
C17 C18 C19 C20 0.4(9) . . . . ?
C18 C19 C20 C15 -0.8(9) . . . . ?
C20 C15 C16 C17 1.2(7) . . . . ?
C20 C15 C16 C33 -173.3(5) . . . . ?
C20 C15 C21 N6 103.6(5) . . . . ?
C21 N6 C22 N5 -176.0(4) . . . . ?
C21 N6 C24 C23 176.3(4) . . . . ?
C21 C15 C16 C17 179.7(4) . . . . ?
C21 C15 C16 C33 5.2(7) . . . . ?
C21 C15 C20 C19 -178.5(5) . . . . ?
C22 N5 C23 C24 0.3(5) . . . . ?
C22 N6 C21 C15 -12.0(6) . . . . ?
C22 N6 C24 C23 -0.5(5) . . . . ?
C23 N5 C22 N6 -0.6(5) . . . . ?
C24 N6 C21 C15 171.8(4) . . . . ?
C24 N6 C22 N5 0.7(5) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C25 C26 C27 C32 176.8(4) . . . . ?
C26 C25 C30 C29 -4.3(6) . . . . ?
C26 C25 C31 O1 172.6(4) . . . . ?
C26 C25 C31 O2 -9.7(6) . . . . ?
C26 C27 C28 C29 -1.8(6) . . . . ?
C26 C27 C32 O3 11.9(6) . . . . ?
C26 C27 C32 O4 -167.0(4) . . . . ?
C27 C28 C29 S1 173.1(3) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C27 C32 O3 -171.7(4) . . . . ?
C28 C27 C32 O4 9.3(6) . . . . ?
C28 C29 C30 C25 2.9(6) . . . . ?
C29 S1 O5 Cd2 -40.9(5) . . . 2_656 ?
C30 C25 C26 C27 2.6(6) . . . . ?
C30 C25 C31 O1 -5.0(5) . . . . ?
C30 C25 C31 O2 172.7(4) . . . . ?
C31 C25 C26 C27 -174.9(4) . . . . ?
C31 C25 C30 C29 173.3(4) . . . . ?
C32 C27 C28 C29 -178.2(4) . . . . ?
C33 N7 C34 N8 -178.7(4) . . . . ?
C33 N7 C35 C36 179.1(4) . . . . ?
C33 C16 C17 C18 172.9(5) . . . . ?
C34 N7 C33 C16 -98.9(6) . . . . ?
C34 N7 C35 C36 1.6(5) . . . . ?
C34 N8 C36 C35 0.8(5) . . . . ?
C35 N7 C33 C16 84.0(6) . . . . ?
C35 N7 C34 N8 -1.2(5) . . . . ?
C36 N8 C34 N7 0.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_22
_database_code_depnum_ccdc_archive 'CCDC 1423083'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C344 H296 Cd12 N80 O56 S8), 1.5(H4 O2)'
_chemical_formula_sum            'C86 H80 Cd3 N20 O17 S2'
_chemical_formula_weight         2067.02
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.955(10)
_cell_length_b                   10.455(5)
_cell_length_c                   24.091(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.550(5)
_cell_angle_gamma                90
_cell_volume                     9009(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_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     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6777
_reflns_number_total             10960
_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       'Bruker SMART (Bruker, 2007)'
_computing_data_collection       'Bruker SMART (Bruker, 2007)'
_computing_data_reduction        'Bruker SMART (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.639
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.059
_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)+(0.1039P)²+23.7831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1) = Uanis(N2) = Uanis(C2) = Uanis(C3)
Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45)
Uanis(N10) = Uanis(C38) = Uanis(N10A) = Uanis(C38A)
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H37(0.5) H37A(0.5) H39(0.5) H39A(0.5) C40(0.5)
 H40A(0.25) H40B(0.25) H40C(0.25) H40D(0.25) C41(0.5) C42(0.5) H42(0.5)
 C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5) C46(0.5) H46(0.5) C47(0.5)
 H47A(0.25) H47B(0.25) H47C(0.25) H47D(0.25) N10(0.5) C38(0.5) C38A(0.5)
 N10A(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B), C25(H25A,H25B), C40(H40A,H40B),
 C40(H40C,H40D), C47(H47A,H47B), C47(H47C,H47D)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C37(H37),
 C37(H37A), C39(H39), C39(H39A), C42(H42), C43(H43), C44(H44), C46(H46)
4.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
;
_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
Cd1 Cd 0.17614(2) 0.30953(4) 0.23651(2) 0.03719(15) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.43131(8) 0.7500 0.0822(3) Uani 1 2 d S T P . .
S1 S 0.07670(7) -0.17135(15) 0.35986(9) 0.0626(5) Uani 1 1 d . . . . .
O1 O 0.18027(13) 0.0372(4) 0.2176(2) 0.0607(12) Uani 1 1 d . . . . .
O2 O 0.15665(14) 0.1423(4) 0.2782(2) 0.0591(12) Uani 1 1 d . . . . .
O3 O 0.17603(13) -0.4490(4) 0.2261(2) 0.0569(12) Uani 1 1 d . . . . .
O4 O 0.13688(12) -0.5421(4) 0.26419(19) 0.0493(10) Uani 1 1 d . . . . .
O5 O 0.0761(3) -0.2924(6) 0.3859(4) 0.135(3) Uani 1 1 d . . . . .
O6 O 0.0936(3) -0.0797(8) 0.4055(3) 0.141(3) Uani 1 1 d . . . . .
O7 O 0.0429(2) -0.1279(10) 0.3195(3) 0.150(4) Uani 1 1 d . . . . .
O8 O 0.0000 0.6314(10) 0.2500 0.123(4) Uani 1 2 d S T P . .
H8A H -0.0207 0.6246 0.2560 0.147 Uiso 0.5 1 d R . . . .
H8B H 0.0074 0.7086 0.2550 0.147 Uiso 0.5 1 d R . . . .
O9 O 0.05628(17) 0.4929(8) 0.2019(3) 0.114(2) Uani 1 1 d . . . . .
H9A H 0.0409 0.5311 0.2150 0.137 Uiso 1 1 d R . . . .
H9B H 0.0792 0.4884 0.2052 0.137 Uiso 1 1 d R . . . .
N1 N 0.22497(16) 0.3394(8) 0.3277(3) 0.0784(10) Uani 1 1 d . . . . .
N2 N 0.28137(15) 0.3713(8) 0.3935(3) 0.0784(10) Uani 1 1 d . . . . .
N3 N 0.41321(19) 0.1700(6) 0.6405(3) 0.0694(18) Uani 1 1 d . . . . .
N4 N 0.4632(3) 0.2744(6) 0.6912(3) 0.086(2) Uani 1 1 d . . . . .
N5 N 0.13014(13) 0.2864(5) 0.1420(2) 0.0426(11) Uani 1 1 d . . . . .
N6 N 0.08361(14) 0.3231(5) 0.0584(2) 0.0517(13) Uani 1 1 d . . . . .
N7 N -0.06445(16) 0.1117(7) -0.1531(2) 0.0622(16) Uani 1 1 d . . . . .
N8 N -0.03655(18) -0.0092(6) -0.2003(2) 0.0648(16) Uani 1 1 d . . . . .
N9 N 0.22227(14) 0.3195(5) 0.1937(2) 0.0455(12) Uani 1 1 d . . . . .
C1 C 0.26046(19) 0.3564(10) 0.3370(3) 0.0784(10) Uani 1 1 d . . . . .
H1 H 0.2705 0.3581 0.3067 0.094 Uiso 1 1 calc R . . . .
C2 C 0.2231(2) 0.3275(9) 0.3818(3) 0.0784(10) Uani 1 1 d . . . . .
H2 H 0.2019 0.3047 0.3907 0.094 Uiso 1 1 calc R . . . .
C3 C 0.25806(19) 0.3548(10) 0.4227(3) 0.0784(10) Uani 1 1 d . . . . .
H3 H 0.2639 0.3604 0.4633 0.094 Uiso 1 1 calc R . . . .
C4 C 0.32246(18) 0.3812(7) 0.4198(3) 0.0613(19) Uani 1 1 d . . . . .
H4A H 0.3289 0.4528 0.4469 0.074 Uiso 1 1 calc R . . . .
H4B H 0.3332 0.3964 0.3890 0.074 Uiso 1 1 calc R . . . .
C5 C 0.33836(16) 0.2591(6) 0.4522(3) 0.0475(14) Uani 1 1 d . . . . .
C6 C 0.35009(17) 0.2561(7) 0.5142(3) 0.0507(15) Uani 1 1 d . . . . .
H6 H 0.3500 0.3309 0.5350 0.061 Uiso 1 1 calc R . . . .
C7 C 0.36183(19) 0.1418(8) 0.5444(4) 0.0655(19) Uani 1 1 d . . . . .
C8 C 0.3620(2) 0.0313(9) 0.5123(5) 0.087(3) Uani 1 1 d . . . . .
H8 H 0.3698 -0.0458 0.5318 0.104 Uiso 1 1 calc R . . . .
C9 C 0.3505(2) 0.0363(9) 0.4515(5) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.3503 -0.0387 0.4306 0.104 Uiso 1 1 calc R . . . .
C10 C 0.33953(18) 0.1483(9) 0.4211(3) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.3330 0.1501 0.3803 0.083 Uiso 1 1 calc R . . . .
C11 C 0.3734(2) 0.1386(12) 0.6112(4) 0.098(3) Uani 1 1 d . . . . .
H11A H 0.3583 0.1990 0.6238 0.118 Uiso 1 1 calc R . . . .
H11B H 0.3686 0.0539 0.6235 0.118 Uiso 1 1 calc R . . . .
C12 C 0.4276(4) 0.2747(10) 0.6704(5) 0.119(5) Uani 1 1 d . . . . .
H12 H 0.4131 0.3421 0.6757 0.143 Uiso 1 1 calc R . . . .
C13 C 0.4736(3) 0.1616(8) 0.6757(4) 0.081(2) Uani 1 1 d . . . . .
H13 H 0.4982 0.1342 0.6848 0.097 Uiso 1 1 calc R . . . .
C14 C 0.4432(3) 0.0935(8) 0.6450(4) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.4427 0.0113 0.6300 0.100 Uiso 1 1 calc R . . . .
C15 C 0.09945(17) 0.3566(7) 0.1162(3) 0.0548(17) Uani 1 1 d . . . . .
H15 H 0.0902 0.4194 0.1350 0.066 Uiso 1 1 calc R . . . .
C16 C 0.13320(17) 0.2086(5) 0.0983(3) 0.0438(13) Uani 1 1 d . . . . .
H16 H 0.1523 0.1496 0.1031 0.053 Uiso 1 1 calc R . . . .
C17 C 0.10453(17) 0.2283(6) 0.0466(3) 0.0487(15) Uani 1 1 d . . . . .
H17 H 0.1003 0.1860 0.0110 0.058 Uiso 1 1 calc R . . . .
C18 C 0.0507(2) 0.3827(8) 0.0144(4) 0.075(2) Uani 1 1 d . . . . .
H18A H 0.0550 0.3881 -0.0231 0.090 Uiso 1 1 calc R . . . .
H18B H 0.0478 0.4691 0.0268 0.090 Uiso 1 1 calc R . . . .
C19 C 0.01455(19) 0.3077(8) 0.0059(3) 0.070(2) Uani 1 1 d . . . . .
C20 C -0.0119(2) 0.2979(10) -0.0510(4) 0.0907(12) Uani 1 1 d . . . . .
H20 H -0.0067 0.3348 -0.0825 0.109 Uiso 1 1 calc R . . . .
C21 C -0.0456(2) 0.2352(12) -0.0614(3) 0.0907(12) Uani 1 1 d . . . . .
C22 C -0.0531(2) 0.1763(10) -0.0154(4) 0.0907(12) Uani 1 1 d . . . . .
H22 H -0.0753 0.1317 -0.0225 0.109 Uiso 1 1 calc R . . . .
C23 C -0.0276(2) 0.1833(10) 0.0418(4) 0.0907(12) Uani 1 1 d . . . . .
H23 H -0.0331 0.1462 0.0730 0.109 Uiso 1 1 calc R . . . .
C24 C 0.0065(2) 0.2468(12) 0.0515(4) 0.0907(12) Uani 1 1 d . . . . .
H24 H 0.0241 0.2483 0.0893 0.109 Uiso 1 1 calc R . . . .
C25 C -0.0724(2) 0.2222(11) -0.1239(3) 0.0907(12) Uani 1 1 d . . . . .
H25A H -0.0977 0.2162 -0.1232 0.109 Uiso 1 1 calc R . . . .
H25B H -0.0708 0.2982 -0.1460 0.109 Uiso 1 1 calc R . . . .
C26 C -0.0398(2) 0.1064(7) -0.1810(3) 0.0627(19) Uani 1 1 d . . . . .
H26 H -0.0263 0.1767 -0.1864 0.075 Uiso 1 1 calc R . . . .
C27 C -0.0785(3) -0.0105(10) -0.1552(4) 0.084(3) Uani 1 1 d . . . . .
H27 H -0.0965 -0.0373 -0.1393 0.101 Uiso 1 1 calc R . . . .
C28 C -0.0614(3) -0.0834(9) -0.1841(4) 0.083(3) Uani 1 1 d . . . . .
H28 H -0.0657 -0.1702 -0.1920 0.099 Uiso 1 1 calc R . . . .
C29 C 0.14788(16) -0.0816(5) 0.2714(2) 0.0395(13) Uani 1 1 d . . . . .
C30 C 0.15697(15) -0.2018(5) 0.2543(2) 0.0385(12) Uani 1 1 d . . . . .
H30 H 0.1733 -0.2076 0.2330 0.046 Uiso 1 1 calc R . . . .
C31 C 0.14177(15) -0.3128(5) 0.2691(2) 0.0363(12) Uani 1 1 d . . . . .
C32 C 0.11715(17) -0.3048(5) 0.3015(2) 0.0395(13) Uani 1 1 d . . . . .
H32 H 0.1069 -0.3785 0.3113 0.047 Uiso 1 1 calc R . . . .
C33 C 0.10844(19) -0.1865(5) 0.3187(3) 0.0455(14) Uani 1 1 d . . . . .
C34 C 0.12376(18) -0.0742(5) 0.3046(3) 0.0479(15) Uani 1 1 d . . . . .
H34 H 0.1180 0.0047 0.3171 0.057 Uiso 1 1 calc R . . . .
C35 C 0.16327(16) 0.0411(5) 0.2535(3) 0.0459(15) Uani 1 1 d . . . . .
C36 C 0.15227(15) -0.4426(5) 0.2520(2) 0.0365(12) Uani 1 1 d . . . . .
C37 C 0.23832(18) 0.2204(6) 0.1730(3) 0.0495(15) Uani 1 1 d . . . . .
H37 H 0.2385 0.1344 0.1828 0.059 Uiso 0.5 1 calc R . . A 1
H37A H 0.2335 0.1353 0.1791 0.059 Uiso 0.5 1 calc R . . B 2
C39 C 0.2309(2) 0.4256(6) 0.1708(3) 0.0607(18) Uani 1 1 d . . . . .
H39 H 0.2225 0.5076 0.1744 0.073 Uiso 0.5 1 calc R . . C 1
H39A H 0.2258 0.5070 0.1816 0.073 Uiso 0.5 1 calc R . . D 2
C40 C 0.2738(3) 0.1789(15) 0.1036(5) 0.0577(15) Uani 0.5 1 d . . . . .
H40A H 0.2967 0.2156 0.1009 0.069 Uiso 0.25 1 calc R . . E 1
H40B H 0.2798 0.0994 0.1254 0.069 Uiso 0.25 1 calc R . . E 1
H40C H 0.2820 0.0963 0.1216 0.069 Uiso 0.25 1 calc R . . F 2
H40D H 0.2955 0.2209 0.0991 0.069 Uiso 0.25 1 calc R . . F 2
C41 C 0.24531(16) 0.1561(10) 0.0419(3) 0.0577(15) Uani 0.5 1 d . . . I .
C42 C 0.20779(18) 0.1845(9) 0.0306(3) 0.0577(15) Uani 0.5 1 d G . . . .
H42 H 0.2004 0.2280 0.0586 0.069 Uiso 0.5 1 calc R . . I .
C43 C 0.18128(14) 0.1481(10) -0.0225(3) 0.0577(15) Uani 0.5 1 d G . . I .
H43 H 0.1562 0.1671 -0.0300 0.069 Uiso 0.5 1 calc R . . . .
C44 C 0.19229(17) 0.0831(10) -0.0643(3) 0.0577(15) Uani 0.5 1 d G . . . .
H44 H 0.1746 0.0587 -0.0998 0.069 Uiso 0.5 1 calc R . . I .
C45 C 0.22982(19) 0.0547(9) -0.0530(3) 0.0577(15) Uani 0.5 1 d G . . I .
C46 C 0.25633(14) 0.0911(9) 0.0001(3) 0.049(3) Uani 0.5 1 d G . . . .
H46 H 0.2814 0.0721 0.0076 0.059 Uiso 0.5 1 calc R . . I .
C47 C 0.2416(4) -0.0017(14) -0.1023(5) 0.054(3) Uani 0.5 1 d . . . . .
H47A H 0.2659 -0.0424 -0.0869 0.065 Uiso 0.25 1 calc R . . G 1
H47B H 0.2235 -0.0636 -0.1251 0.065 Uiso 0.25 1 calc R . . G 1
H47C H 0.2616 -0.0627 -0.0855 0.065 Uiso 0.25 1 calc R . . H 2
H47D H 0.2207 -0.0480 -0.1291 0.065 Uiso 0.25 1 calc R . . H 2
N10 N 0.2542(6) 0.275(2) 0.1345(9) 0.044(3) Uani 0.5 1 d . . . I 1
C38 C 0.2571(5) 0.389(2) 0.1375(10) 0.044(3) Uani 0.5 1 d . . . I 1
C38A C 0.2612(8) 0.254(3) 0.1436(12) 0.044(3) Uani 0.5 1 d . . . I 2
N10A N 0.2459(4) 0.4070(18) 0.1351(8) 0.044(3) Uani 0.5 1 d . . . I 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 2.261(4) . ?
Cd1 O3 2.536(5) 1_565 ?
Cd1 O4 2.395(4) 1_565 ?
Cd1 N1 2.373(6) . ?
Cd1 N5 2.372(5) . ?
Cd1 N9 2.313(5) . ?
Cd2 N4 2.308(8) . ?
Cd2 N4 2.308(8) 2_656 ?
Cd2 N8 2.205(6) 4 ?
Cd2 N8 2.205(6) 3_556 ?
S1 O5 1.416(6) . ?
S1 O6 1.437(7) . ?
S1 O7 1.401(7) . ?
S1 C33 1.805(7) . ?
O1 C35 1.240(8) . ?
O2 C35 1.279(8) . ?
O3 Cd1 2.536(5) 1_545 ?
O3 C36 1.258(7) . ?
O4 Cd1 2.395(4) 1_545 ?
O4 C36 1.275(7) . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8500 . ?
O9 H9A 0.8489 . ?
O9 H9B 0.8496 . ?
N1 C1 1.301(9) . ?
N1 C2 1.335(9) . ?
N2 C1 1.335(9) . ?
N2 C3 1.313(9) . ?
N2 C4 1.478(8) . ?
N3 C11 1.474(11) . ?
N3 C12 1.324(12) . ?
N3 C14 1.364(10) . ?
N4 C12 1.272(14) . ?
N4 C13 1.336(10) . ?
N5 C15 1.341(7) . ?
N5 C16 1.366(7) . ?
N6 C15 1.365(8) . ?
N6 C17 1.358(8) . ?
N6 C18 1.478(8) . ?
N7 C25 1.436(12) . ?
N7 C26 1.323(9) . ?
N7 C27 1.379(11) . ?
N8 Cd2 2.205(6) 3_444 ?
N8 C26 1.315(9) . ?
N8 C28 1.376(10) . ?
N9 C37 1.377(8) . ?
N9 C39 1.327(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.393(10) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.513(9) . ?
C5 C6 1.407(9) . ?
C5 C10 1.389(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(10) . ?
C7 C8 1.391(12) . ?
C7 C11 1.518(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(12) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.348(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.368(9) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.534(11) . ?
C19 C20 1.406(10) . ?
C19 C24 1.390(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(12) . ?
C21 C22 1.380(13) . ?
C21 C25 1.514(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(12) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.337(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.401(7) . ?
C29 C34 1.405(9) . ?
C29 C35 1.530(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(8) . ?
C31 C32 1.407(8) . ?
C31 C36 1.510(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(7) . ?
C33 C34 1.402(8) . ?
C34 H34 0.9300 . ?
C37 H37 0.9300 . ?
C37 H37A 0.9300 . ?
C37 N10 1.39(2) . ?
C37 C38A 1.34(3) . ?
C39 H39 0.9300 . ?
C39 H39A 0.9300 . ?
C39 C38 1.520(19) . ?
C39 N10A 1.194(17) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
C40 C41 1.536(12) . ?
C40 N10 1.58(3) . ?
C40 C38A 1.44(3) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C47 1.521(13) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 C38 1.46(3) 7 ?
C47 N10A 1.44(2) 7 ?
N10 C38 1.19(4) . ?
C38 C47 1.46(3) 7 ?
C38A N10A 1.69(4) . ?
N10A C47 1.44(2) 7 ?

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 145.43(16) . 1_565 ?
O2 Cd1 O4 92.89(16) . 1_565 ?
O2 Cd1 N1 87.7(2) . . ?
O2 Cd1 N5 95.89(17) . . ?
O2 Cd1 N9 129.98(17) . . ?
O4 Cd1 O3 53.29(14) 1_565 1_565 ?
N1 Cd1 O3 86.3(2) . 1_565 ?
N1 Cd1 O4 91.3(2) . 1_565 ?
N5 Cd1 O3 91.73(16) . 1_565 ?
N5 Cd1 O4 90.36(16) . 1_565 ?
N5 Cd1 N1 175.92(19) . . ?
N9 Cd1 O3 83.54(15) . 1_565 ?
N9 Cd1 O4 136.82(15) . 1_565 ?
N9 Cd1 N1 86.2(2) . . ?
N9 Cd1 N5 90.02(17) . . ?
N4 Cd2 N4 89.4(4) 2_656 . ?
N8 Cd2 N4 99.9(3) 3_556 . ?
N8 Cd2 N4 99.9(3) 4 2_656 ?
N8 Cd2 N4 103.2(3) 4 . ?
N8 Cd2 N4 103.2(3) 3_556 2_656 ?
N8 Cd2 N8 147.2(3) 4 3_556 ?
O5 S1 O6 109.1(6) . . ?
O5 S1 C33 106.1(3) . . ?
O6 S1 C33 105.6(4) . . ?
O7 S1 O5 116.8(6) . . ?
O7 S1 O6 112.6(6) . . ?
O7 S1 C33 105.8(3) . . ?
C35 O2 Cd1 106.7(4) . . ?
C36 O3 Cd1 89.0(3) . 1_545 ?
C36 O4 Cd1 95.1(3) . 1_545 ?
H8A O8 H8B 109.6 . . ?
H9A O9 H9B 143.2 . . ?
C1 N1 Cd1 128.3(5) . . ?
C1 N1 C2 103.6(6) . . ?
C2 N1 Cd1 127.6(5) . . ?
C1 N2 C4 128.9(7) . . ?
C3 N2 C1 104.7(6) . . ?
C3 N2 C4 125.7(6) . . ?
C12 N3 C11 128.0(9) . . ?
C12 N3 C14 105.0(8) . . ?
C14 N3 C11 126.9(8) . . ?
C12 N4 Cd2 125.8(6) . . ?
C12 N4 C13 105.4(8) . . ?
C13 N4 Cd2 128.6(7) . . ?
C15 N5 Cd1 129.5(4) . . ?
C15 N5 C16 104.6(5) . . ?
C16 N5 Cd1 125.1(4) . . ?
C15 N6 C18 127.0(6) . . ?
C17 N6 C15 108.2(5) . . ?
C17 N6 C18 124.8(6) . . ?
C26 N7 C25 125.6(7) . . ?
C26 N7 C27 105.9(7) . . ?
C27 N7 C25 128.4(8) . . ?
C26 N8 Cd2 127.0(5) . 3_444 ?
C26 N8 C28 105.3(7) . . ?
C28 N8 Cd2 127.7(6) . 3_444 ?
C37 N9 Cd1 128.3(4) . . ?
C39 N9 Cd1 123.5(4) . . ?
C39 N9 C37 106.1(6) . . ?
N1 C1 N2 114.9(7) . . ?
N1 C1 H1 122.6 . . ?
N2 C1 H1 122.6 . . ?
N1 C2 H2 125.7 . . ?
N1 C2 C3 108.7(7) . . ?
C3 C2 H2 125.7 . . ?
N2 C3 C2 107.6(7) . . ?
N2 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
N2 C4 C5 110.1(6) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C6 C5 C4 119.8(6) . . ?
C10 C5 C4 120.2(6) . . ?
C10 C5 C6 119.9(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C11 120.1(8) . . ?
C8 C7 C6 118.7(8) . . ?
C8 C7 C11 121.1(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(8) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 H10 120.6 . . ?
C9 C10 C5 118.8(7) . . ?
C9 C10 H10 120.6 . . ?
N3 C11 C7 113.0(7) . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C7 C11 H11A 109.0 . . ?
C7 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 H12 123.1 . . ?
N4 C12 N3 113.8(8) . . ?
N4 C12 H12 123.1 . . ?
N4 C13 H13 125.1 . . ?
N4 C13 C14 109.9(8) . . ?
C14 C13 H13 125.1 . . ?
N3 C14 H14 127.1 . . ?
C13 C14 N3 105.8(7) . . ?
C13 C14 H14 127.1 . . ?
N5 C15 N6 110.5(6) . . ?
N5 C15 H15 124.7 . . ?
N6 C15 H15 124.7 . . ?
N5 C16 H16 124.3 . . ?
N5 C16 C17 111.4(5) . . ?
C17 C16 H16 124.3 . . ?
N6 C17 C16 105.2(5) . . ?
N6 C17 H17 127.4 . . ?
C16 C17 H17 127.4 . . ?
N6 C18 H18A 109.1 . . ?
N6 C18 H18B 109.1 . . ?
N6 C18 C19 112.6(6) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C20 C19 C18 118.9(8) . . ?
C24 C19 C18 123.5(7) . . ?
C24 C19 C20 117.6(8) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(9) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C25 119.7(8) . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 C25 120.6(8) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(9) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 121.2(7) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N7 C25 C21 112.2(8) . . ?
N7 C25 H25A 109.2 . . ?
N7 C25 H25B 109.2 . . ?
C21 C25 H25A 109.2 . . ?
C21 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N7 C26 H26 123.7 . . ?
N8 C26 N7 112.5(7) . . ?
N8 C26 H26 123.7 . . ?
N7 C27 H27 126.3 . . ?
C28 C27 N7 107.3(8) . . ?
C28 C27 H27 126.3 . . ?
N8 C28 H28 125.5 . . ?
C27 C28 N8 108.9(8) . . ?
C27 C28 H28 125.5 . . ?
C30 C29 C34 119.2(5) . . ?
C30 C29 C35 121.0(6) . . ?
C34 C29 C35 119.8(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 C36 120.6(5) . . ?
C32 C31 C36 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 S1 121.0(4) . . ?
C32 C33 C34 121.2(6) . . ?
C34 C33 S1 117.9(4) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
O1 C35 O2 125.5(6) . . ?
O1 C35 C29 120.3(5) . . ?
O2 C35 C29 114.2(6) . . ?
O3 C36 O4 122.0(5) . . ?
O3 C36 C31 118.8(5) . . ?
O4 C36 C31 119.2(5) . . ?
N9 C37 H37 127.0 . . ?
N9 C37 H37A 122.0 . . ?
N9 C37 N10 105.9(11) . . ?
N10 C37 H37 127.0 . . ?
C38A C37 N9 116.0(14) . . ?
C38A C37 H37A 122.0 . . ?
N9 C39 H39 126.1 . . ?
N9 C39 H39A 123.0 . . ?
N9 C39 C38 107.7(11) . . ?
C38 C39 H39 126.1 . . ?
N10A C39 N9 114.0(11) . . ?
N10A C39 H39A 123.0 . . ?
H40A C40 H40B 108.8 . . ?
H40C C40 H40D 107.3 . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C41 C40 H40C 108.1 . . ?
C41 C40 H40D 108.1 . . ?
C41 C40 N10 105.4(11) . . ?
N10 C40 H40A 110.7 . . ?
N10 C40 H40B 110.7 . . ?
C38A C40 H40C 108.1 . . ?
C38A C40 H40D 108.1 . . ?
C38A C40 C41 116.6(13) . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 C40 119.5(6) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C47 118.7(7) . . ?
C46 C45 C47 120.8(7) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C47 H47A 111.3 . . ?
C45 C47 H47B 111.3 . . ?
C45 C47 H47C 108.9 . . ?
C45 C47 H47D 108.9 . . ?
H47A C47 H47B 109.2 . . ?
H47C C47 H47D 107.7 . . ?
C38 C47 C45 102.5(12) 7 . ?
C38 C47 H47A 111.3 7 . ?
C38 C47 H47B 111.3 7 . ?
N10A C47 C45 113.5(12) 7 . ?
N10A C47 H47C 108.9 7 . ?
N10A C47 H47D 108.9 7 . ?
C37 N10 C40 115.5(15) . . ?
C38 N10 C37 115(2) . . ?
C38 N10 C40 128(2) . . ?
C47 C38 C39 104.9(14) 7 . ?
N10 C38 C39 103(2) . . ?
N10 C38 C47 142(3) . 7 ?
C37 C38A C40 129(2) . . ?
C37 C38A N10A 93.0(18) . . ?
C40 C38A N10A 127.6(19) . . ?
C39 N10A C47 127.3(16) . 7 ?
C39 N10A C38A 107.1(17) . . ?
C47 N10A C38A 123.5(16) 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 C35 O1 6.0(7) . . . . ?
Cd1 O2 C35 C29 -173.5(4) . . . . ?
Cd1 O3 C36 O4 -7.8(5) 1_545 . . . ?
Cd1 O3 C36 C31 172.1(4) 1_545 . . . ?
Cd1 O4 C36 O3 8.3(6) 1_545 . . . ?
Cd1 O4 C36 C31 -171.6(4) 1_545 . . . ?
Cd1 N1 C1 N2 179.7(6) . . . . ?
Cd1 N1 C2 C3 -179.4(6) . . . . ?
Cd1 N5 C15 N6 170.8(4) . . . . ?
Cd1 N5 C16 C17 -172.0(4) . . . . ?
Cd1 N9 C37 N10 160.1(10) . . . . ?
Cd1 N9 C37 C38A 172.1(13) . . . . ?
Cd1 N9 C39 C38 -169.9(9) . . . . ?
Cd1 N9 C39 N10A -157.3(9) . . . . ?
Cd2 N4 C12 N3 -176.6(6) . . . . ?
Cd2 N4 C13 C14 174.7(6) . . . . ?
Cd2 N8 C26 N7 179.3(4) 3_444 . . . ?
Cd2 N8 C28 C27 -179.1(6) 3_444 . . . ?
S1 C33 C34 C29 -178.5(5) . . . . ?
O5 S1 C33 C32 20.7(8) . . . . ?
O5 S1 C33 C34 -159.6(7) . . . . ?
O6 S1 C33 C32 136.4(7) . . . . ?
O6 S1 C33 C34 -43.9(7) . . . . ?
O7 S1 C33 C32 -103.9(7) . . . . ?
O7 S1 C33 C34 75.7(7) . . . . ?
N1 C2 C3 N2 -5.7(12) . . . . ?
N2 C4 C5 C6 -104.0(7) . . . . ?
N2 C4 C5 C10 72.6(8) . . . . ?
N4 C13 C14 N3 1.7(11) . . . . ?
N5 C16 C17 N6 1.3(7) . . . . ?
N6 C18 C19 C20 -142.3(8) . . . . ?
N6 C18 C19 C24 36.9(12) . . . . ?
N7 C27 C28 N8 0.3(10) . . . . ?
N9 C37 N10 C40 -178.7(12) . . . . ?
N9 C37 N10 C38 14(3) . . . . ?
N9 C37 C38A C40 -161.0(16) . . . . ?
N9 C37 C38A N10A -15(2) . . . . ?
N9 C39 C38 C47 166.9(12) . . . 7 ?
N9 C39 C38 N10 13(2) . . . . ?
N9 C39 N10A C47 179.5(13) . . . 7 ?
N9 C39 N10A C38A -17(2) . . . . ?
C1 N1 C2 C3 7.6(11) . . . . ?
C1 N2 C3 C2 1.1(11) . . . . ?
C1 N2 C4 C5 -106.8(10) . . . . ?
C2 N1 C1 N2 -7.4(12) . . . . ?
C3 N2 C1 N1 4.0(12) . . . . ?
C3 N2 C4 C5 61.5(12) . . . . ?
C4 N2 C1 N1 174.2(9) . . . . ?
C4 N2 C3 C2 -169.5(8) . . . . ?
C4 C5 C6 C7 174.6(6) . . . . ?
C4 C5 C10 C9 -173.4(7) . . . . ?
C5 C6 C7 C8 0.5(10) . . . . ?
C5 C6 C7 C11 -178.3(6) . . . . ?
C6 C5 C10 C9 3.1(10) . . . . ?
C6 C7 C8 C9 -0.1(12) . . . . ?
C6 C7 C11 N3 -87.2(10) . . . . ?
C7 C8 C9 C10 1.4(13) . . . . ?
C8 C7 C11 N3 94.1(10) . . . . ?
C8 C9 C10 C5 -2.8(12) . . . . ?
C10 C5 C6 C7 -2.0(10) . . . . ?
C11 N3 C12 N4 179.5(8) . . . . ?
C11 N3 C14 C13 -179.4(8) . . . . ?
C11 C7 C8 C9 178.6(8) . . . . ?
C12 N3 C11 C7 109.2(12) . . . . ?
C12 N3 C14 C13 -2.4(11) . . . . ?
C12 N4 C13 C14 -0.2(12) . . . . ?
C13 N4 C12 N3 -1.5(14) . . . . ?
C14 N3 C11 C7 -74.5(11) . . . . ?
C14 N3 C12 N4 2.5(13) . . . . ?
C15 N5 C16 C17 -1.2(7) . . . . ?
C15 N6 C17 C16 -0.9(7) . . . . ?
C15 N6 C18 C19 -98.2(8) . . . . ?
C16 N5 C15 N6 0.5(7) . . . . ?
C17 N6 C15 N5 0.3(8) . . . . ?
C17 N6 C18 C19 85.5(9) . . . . ?
C18 N6 C15 N5 -176.5(6) . . . . ?
C18 N6 C17 C16 176.0(6) . . . . ?
C18 C19 C20 C21 -178.0(9) . . . . ?
C18 C19 C24 C23 177.7(9) . . . . ?
C19 C20 C21 C22 -2.2(16) . . . . ?
C19 C20 C21 C25 -177.2(9) . . . . ?
C20 C19 C24 C23 -3.0(15) . . . . ?
C20 C21 C22 C23 2.1(16) . . . . ?
C20 C21 C25 N7 86.6(13) . . . . ?
C21 C22 C23 C24 -2.4(16) . . . . ?
C22 C21 C25 N7 -88.3(11) . . . . ?
C22 C23 C24 C19 2.9(16) . . . . ?
C24 C19 C20 C21 2.7(14) . . . . ?
C25 N7 C26 N8 175.7(7) . . . . ?
C25 N7 C27 C28 -176.0(7) . . . . ?
C25 C21 C22 C23 177.0(10) . . . . ?
C26 N7 C25 C21 -85.1(10) . . . . ?
C26 N7 C27 C28 0.2(9) . . . . ?
C26 N8 C28 C27 -0.7(10) . . . . ?
C27 N7 C25 C21 90.5(10) . . . . ?
C27 N7 C26 N8 -0.7(9) . . . . ?
C28 N8 C26 N7 0.9(9) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C29 C30 C31 C36 -178.5(5) . . . . ?
C30 C29 C34 C33 -1.7(9) . . . . ?
C30 C29 C35 O1 9.0(8) . . . . ?
C30 C29 C35 O2 -171.5(5) . . . . ?
C30 C31 C32 C33 -0.3(8) . . . . ?
C30 C31 C36 O3 2.6(8) . . . . ?
C30 C31 C36 O4 -177.4(5) . . . . ?
C31 C32 C33 S1 179.5(4) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C32 C31 C36 O3 -175.7(5) . . . . ?
C32 C31 C36 O4 4.2(8) . . . . ?
C32 C33 C34 C29 1.2(10) . . . . ?
C34 C29 C30 C31 1.2(8) . . . . ?
C34 C29 C35 O1 -170.0(6) . . . . ?
C34 C29 C35 O2 9.5(8) . . . . ?
C35 C29 C30 C31 -177.8(5) . . . . ?
C35 C29 C34 C33 177.3(5) . . . . ?
C36 C31 C32 C33 178.1(5) . . . . ?
C37 N9 C39 C38 -5.0(11) . . . . ?
C37 N9 C39 N10A 7.6(12) . . . . ?
C37 N10 C38 C39 -17(3) . . . . ?
C37 N10 C38 C47 -152(2) . . . 7 ?
C37 C38A N10A C39 19(2) . . . . ?
C37 C38A N10A C47 -176.6(12) . . . 7 ?
C39 N9 C37 N10 -3.9(11) . . . . ?
C39 N9 C37 C38A 8.1(14) . . . . ?
C40 C41 C42 C43 -171.3(11) . . . . ?
C40 C41 C46 C45 171.3(11) . . . . ?
C40 N10 C38 C39 178.5(14) . . . . ?
C40 N10 C38 C47 43(5) . . . 7 ?
C40 C38A N10A C39 165.8(19) . . . . ?
C40 C38A N10A C47 -30(4) . . . 7 ?
C41 C40 N10 C37 99.7(15) . . . . ?
C41 C40 N10 C38 -95(3) . . . . ?
C41 C40 C38A C37 75(2) . . . . ?
C41 C40 C38A N10A -61(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C47 -172.6(10) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C44 C45 C47 C38 79.3(12) . . . 7 ?
C44 C45 C47 N10A 94.1(12) . . . 7 ?
C46 C41 C42 C43 0.0 . . . . ?
C46 C45 C47 C38 -93.3(13) . . . 7 ?
C46 C45 C47 N10A -78.4(13) . . . 7 ?
C47 C45 C46 C41 172.5(10) . . . . ?
N10 C40 C41 C42 -18.8(15) . . . . ?
N10 C40 C41 C46 169.9(10) . . . . ?
C38A C40 C41 C42 -12.5(19) . . . . ?
C38A C40 C41 C46 176.2(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
