# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_compoind_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1024644'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-23
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H36 Cd2 N8 O12 S2'
_chemical_formula_sum            'C52 H36 Cd2 N8 O12 S2'
_chemical_formula_weight         1253.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0805(4)
_cell_length_b                   25.5412(9)
_cell_length_c                   19.3453(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.735(2)
_cell_angle_gamma                90
_cell_volume                     6250.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.9121.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         1.349
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7095
_reflns_number_total             11163
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C3(H3), C21(H21), C2(H2), C28(H28), C27(H27), C6(H6),
 C12(H12), C17(H17), C10(H10), C29(H29), C11(H11), C22(H22), C9(H9), C30(H30),
 C5(H5), C13(H13), C18(H18), C15(H15), C14(H14), C46(H46), C39(H39), C41(H41),
 C42(H42), C43(H43), C36(H36), C35(H35), C37(H37), C44(H44), C40(H40), C49(H49),
  C47(H47), C50(H50), C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_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 0.60877(2) 1.04972(2) 0.79348(2) 0.02577(8) Uani 1 1 d . . . . .
Cd2 Cd 0.55517(2) 0.94495(2) 0.63009(2) 0.02555(8) Uani 1 1 d . . . . .
S3 S 1.09426(7) 0.80532(4) 0.83265(5) 0.0306(2) Uani 1 1 d . . . . .
S4 S 0.04900(7) 1.18734(4) 0.57170(6) 0.0353(3) Uani 1 1 d . . . . .
C20 C 0.3355(3) 1.08080(13) 0.61669(18) 0.0241(9) Uani 1 1 d . . . . .
C4 C 0.9873(3) 0.84866(13) 0.82190(19) 0.0252(9) Uani 1 1 d . . . . .
C32 C 0.5731(3) 0.81665(14) 0.49652(19) 0.0255(9) Uani 1 1 d . . . . .
C19 C 0.4302(3) 1.04488(15) 0.63255(19) 0.0253(9) Uani 1 1 d . . . . .
C34 C 0.5773(3) 1.17926(14) 0.92382(19) 0.0261(9) Uani 1 1 d . . . . .
C33 C 0.5840(3) 1.13371(15) 0.8751(2) 0.0294(9) Uani 1 1 d . . . . .
C25 C 0.2513(3) 1.07143(14) 0.55871(19) 0.0319(10) Uani 1 1 d . . . . .
H25 H 0.2522 1.0423 0.5300 0.038 Uiso 1 1 calc R . . . .
C7 C 0.7325(3) 0.95651(16) 0.7956(2) 0.0328(10) Uani 1 1 d . . . . .
C1 C 0.8214(3) 0.91767(14) 0.80483(19) 0.0283(9) Uani 1 1 d . . . . .
C24 C 0.1654(3) 1.10510(14) 0.5430(2) 0.0327(10) Uani 1 1 d . . . . .
H24 H 0.1096 1.0992 0.5031 0.039 Uiso 1 1 calc R . . . .
C3 C 0.9979(3) 0.89167(14) 0.8663(2) 0.0366(10) Uani 1 1 d . . . . .
H3 H 1.0601 0.8972 0.9015 0.044 Uiso 1 1 calc R . . . .
C26 C 0.0632(3) 1.23845(13) 0.51342(19) 0.0244(9) Uani 1 1 d . . . . .
C21 C 0.3328(3) 1.12381(14) 0.65928(19) 0.0327(10) Uani 1 1 d . . . . .
H21 H 0.3897 1.1305 0.6982 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9144(3) 0.92659(14) 0.8576(2) 0.0365(10) Uani 1 1 d . . . . .
H2 H 0.9204 0.9559 0.8870 0.044 Uiso 1 1 calc R . . . .
C8 C 1.0809(3) 0.76037(13) 0.89861(19) 0.0249(9) Uani 1 1 d . . . . .
C23 C 0.1631(3) 1.14730(13) 0.58664(19) 0.0253(9) Uani 1 1 d . . . . .
C28 C 0.1102(3) 1.32640(14) 0.4972(2) 0.0340(10) Uani 1 1 d . . . . .
H28 H 0.1378 1.3583 0.5166 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1028(3) 1.28587(14) 0.5416(2) 0.0336(10) Uani 1 1 d . . . . .
H27 H 0.1245 1.2903 0.5909 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8130(3) 0.87467(14) 0.76082(19) 0.0323(10) Uani 1 1 d . . . . .
H6 H 0.7512 0.8690 0.7253 0.039 Uiso 1 1 calc R . . . .
C12 C 1.0151(3) 0.71885(15) 0.8786(2) 0.0408(11) Uani 1 1 d . . . . .
H12 H 0.9736 0.7164 0.8319 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8343(3) 1.08664(15) 0.76078(18) 0.0345(10) Uani 1 1 d . . . . .
H17 H 0.8588 1.0545 0.7808 0.041 Uiso 1 1 calc R . . . .
C16 C 0.9051(3) 1.11979(17) 0.7393(2) 0.0401(11) Uani 1 1 d . . . . .
C10 C 1.1366(3) 0.72598(16) 1.0169(2) 0.0433(11) Uani 1 1 d . . . . .
H10 H 1.1776 0.7287 1.0637 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5725(3) 0.86110(15) 0.5474(2) 0.0300(9) Uani 1 1 d . . . . .
C29 C 0.0357(3) 1.27317(16) 0.3956(2) 0.0442(11) Uani 1 1 d . . . . .
H29 H 0.0115 1.2692 0.3463 0.053 Uiso 1 1 calc R . . . .
C11 C 1.0097(3) 0.68036(15) 0.9277(2) 0.0399(11) Uani 1 1 d . . . . .
H11 H 0.9634 0.6524 0.9143 0.048 Uiso 1 1 calc R . . . .
C22 C 0.2466(3) 1.15704(14) 0.64485(19) 0.0320(10) Uani 1 1 d . . . . .
H22 H 0.2450 1.1857 0.6742 0.038 Uiso 1 1 calc R . . . .
C9 C 1.1402(3) 0.76554(15) 0.9676(2) 0.0427(11) Uani 1 1 d . . . . .
H9 H 1.1824 0.7950 0.9816 0.051 Uiso 1 1 calc R . . . .
C30 C 0.0301(3) 1.23145(16) 0.4402(2) 0.0469(11) Uani 1 1 d . . . . .
H30 H 0.0044 1.1992 0.4212 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8956(3) 0.84006(14) 0.76913(19) 0.0331(10) Uani 1 1 d . . . . .
H5 H 0.8898 0.8110 0.7394 0.040 Uiso 1 1 calc R . . . .
C13 C 0.7005(3) 1.14546(17) 0.7255(2) 0.0510(12) Uani 1 1 d . . . . .
H13 H 0.6303 1.1548 0.7206 0.061 Uiso 1 1 calc R . . . .
C18 C 1.0161(3) 1.10393(18) 0.7482(2) 0.0447(12) Uani 1 1 d . . . . .
H18 H 1.0648 1.1279 0.7395 0.054 Uiso 1 1 calc R . . . .
C15 C 0.8693(3) 1.16745(18) 0.7114(2) 0.0595(14) Uani 1 1 d . . . . .
H15 H 0.9151 1.1910 0.6983 0.071 Uiso 1 1 calc R . . . .
C14 C 0.7649(3) 1.18021(19) 0.7030(3) 0.0718(16) Uani 1 1 d . . . . .
H14 H 0.7384 1.2119 0.6824 0.086 Uiso 1 1 calc R . . . .
O6 O 0.51182(18) 1.05925(9) 0.67820(12) 0.0354(6) Uani 1 1 d . . . . .
O4 O 0.6474(2) 1.09721(9) 0.90086(13) 0.0391(7) Uani 1 1 d . . . . .
O5 O 0.42264(17) 1.00267(9) 0.59843(13) 0.0331(6) Uani 1 1 d . . . . .
O7 O 0.65216(19) 0.95146(10) 0.74515(13) 0.0431(7) Uani 1 1 d . . . . .
O10 O 0.50982(19) 0.89826(9) 0.52532(12) 0.0360(7) Uani 1 1 d . . . . .
O9 O 0.63378(19) 0.86000(9) 0.60905(13) 0.0354(7) Uani 1 1 d . . . . .
O3 O 0.52722(19) 1.13316(9) 0.81272(13) 0.0385(7) Uani 1 1 d . . . . .
O0AA O 1.08130(19) 0.77663(9) 0.76634(12) 0.0382(7) Uani 1 1 d . . . . .
O8 O 0.74388(18) 0.99350(10) 0.84024(14) 0.0433(7) Uani 1 1 d . . . . .
O1AA O 1.19060(17) 0.83419(9) 0.85944(13) 0.0349(7) Uani 1 1 d . . . . .
N4 N 0.4732(2) 1.00029(11) 0.81581(15) 0.0292(8) Uani 1 1 d . . . . .
N3 N 0.7330(2) 1.09888(12) 0.75396(15) 0.0348(8) Uani 1 1 d . . . . .
N2 N 0.6928(2) 0.99059(11) 0.60271(14) 0.0244(7) Uani 1 1 d . . . . .
N1 N 0.4390(2) 0.89203(12) 0.67501(15) 0.0313(8) Uani 1 1 d . . . . .
N6 N 1.1545(2) 1.04999(14) 0.77427(18) 0.0462(9) Uani 1 1 d . . . . .
N5 N 1.0449(2) 1.05813(14) 0.76738(19) 0.0492(10) Uani 1 1 d . . . . .
C46 C 0.3735(3) 1.01645(14) 0.80137(19) 0.0319(10) Uani 1 1 d . . . . .
H46 H 0.3582 1.0499 0.7828 0.038 Uiso 1 1 calc R . . . .
C39 C 0.7931(3) 0.97448(14) 0.61835(18) 0.0274(9) Uani 1 1 d . . . . .
H39 H 0.8097 0.9425 0.6416 0.033 Uiso 1 1 calc R . . . .
C41 C 0.4053(3) 0.81161(16) 0.7282(2) 0.0470(12) Uani 1 1 d . . . . .
H41 H 0.4314 0.7805 0.7510 0.056 Uiso 1 1 calc R . . . .
C42 C 0.3364(3) 0.90340(14) 0.66220(18) 0.0310(9) Uani 1 1 d . . . . .
H42 H 0.3127 0.9349 0.6396 0.037 Uiso 1 1 calc R . . . .
C43 C 0.4948(3) 0.95192(16) 0.84253(19) 0.0373(10) Uani 1 1 d . . . . .
H43 H 0.5643 0.9401 0.8525 0.045 Uiso 1 1 calc R . . . .
C38 C 0.8742(3) 1.00311(14) 0.60164(19) 0.0275(9) Uani 1 1 d . . . . .
C36 C 0.7453(3) 1.06791(15) 0.5515(2) 0.0379(10) Uani 1 1 d . . . . .
H36 H 0.7265 1.0998 0.5286 0.045 Uiso 1 1 calc R . . . .
C35 C 0.6707(3) 1.03688(14) 0.56962(18) 0.0301(9) Uani 1 1 d . . . . .
H35 H 0.6010 1.0485 0.5583 0.036 Uiso 1 1 calc R . . . .
C37 C 0.8484(3) 1.05101(15) 0.5680(2) 0.0390(10) Uani 1 1 d . . . . .
H37 H 0.9005 1.0716 0.5566 0.047 Uiso 1 1 calc R . . . .
C45 C 0.2909(3) 0.98622(15) 0.8125(2) 0.0392(11) Uani 1 1 d . . . . .
C44 C 0.4187(3) 0.91915(16) 0.8558(2) 0.0447(11) Uani 1 1 d . . . . .
H44 H 0.4362 0.8859 0.8747 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4717(3) 0.84685(16) 0.7081(2) 0.0399(11) Uani 1 1 d . . . . .
H40 H 0.5433 0.8388 0.7180 0.048 Uiso 1 1 calc R . . . .
O11 O 0.04847(19) 1.21134(9) 0.63924(14) 0.0420(7) Uani 1 1 d . . . . .
O12 O -0.03945(19) 1.15604(9) 0.53477(15) 0.0513(8) Uani 1 1 d . . . . .
C48 C 0.2629(3) 0.87034(15) 0.68097(19) 0.0314(10) Uani 1 1 d . . . . .
C49 C 0.1504(3) 0.88548(16) 0.6677(2) 0.0356(10) Uani 1 1 d . . . . .
H49 H 0.1016 0.8618 0.6772 0.043 Uiso 1 1 calc R . . . .
C47 C 0.2991(3) 0.82347(15) 0.7138(2) 0.0404(11) Uani 1 1 d . . . . .
H47 H 0.2522 0.8001 0.7261 0.048 Uiso 1 1 calc R . . . .
N7 N 0.1203(2) 0.93055(13) 0.64355(17) 0.0391(9) Uani 1 1 d . . . . .
C50 C 0.9837(3) 0.98431(16) 0.61605(19) 0.0343(10) Uani 1 1 d . . . . .
H50 H 1.0360 1.0077 0.6114 0.041 Uiso 1 1 calc R . . . .
N8 N 1.0104(2) 0.93740(12) 0.63469(16) 0.0363(8) Uani 1 1 d . . . . .
C51 C 1.1814(3) 1.00496(18) 0.7985(2) 0.0482(12) Uani 1 1 d . . . . .
H51 H 1.1302 0.9828 0.8078 0.058 Uiso 1 1 calc R . . . .
C52 C 0.3149(3) 0.93677(15) 0.8404(2) 0.0455(11) Uani 1 1 d . . . . .
H52 H 0.2619 0.9154 0.8490 0.055 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 O6 2.281(2) . ?
Cd1 O4 2.347(2) . ?
Cd1 O3 2.454(2) . ?
Cd1 O8 2.278(2) . ?
Cd1 N4 2.306(3) . ?
Cd1 N3 2.331(3) . ?
Cd2 O5 2.239(2) . ?
Cd2 O7 2.271(3) . ?
Cd2 O10 2.296(2) . ?
Cd2 O9 2.479(2) . ?
Cd2 N2 2.316(3) . ?
Cd2 N1 2.359(3) . ?
S3 C4 1.754(3) . ?
S3 C8 1.758(3) . ?
S3 O0AA 1.449(2) . ?
S3 O1AA 1.438(2) . ?
S4 C26 1.765(3) . ?
S4 C23 1.771(3) . ?
S4 O11 1.445(2) . ?
S4 O12 1.438(3) . ?
C20 C19 1.509(5) . ?
C20 C25 1.378(4) . ?
C20 C21 1.379(4) . ?
C4 C3 1.379(4) . ?
C4 C5 1.381(5) . ?
C32 C10 1.366(5) 4_575 ?
C32 C31 1.504(5) . ?
C32 C11 1.380(5) 4_575 ?
C19 O6 1.254(4) . ?
C19 O5 1.255(4) . ?
C34 C33 1.513(5) . ?
C34 C28 1.382(4) 4_686 ?
C34 C29 1.385(5) 4_686 ?
C33 O4 1.263(4) . ?
C33 O3 1.246(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.386(4) . ?
C7 C1 1.504(5) . ?
C7 O7 1.246(4) . ?
C7 O8 1.263(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.377(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(5) . ?
C26 C27 1.374(4) . ?
C26 C30 1.383(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C2 H2 0.9300 . ?
C8 C12 1.359(5) . ?
C8 C9 1.370(5) . ?
C23 C22 1.377(4) . ?
C28 C34 1.382(4) 4_585 ?
C28 H28 0.9300 . ?
C28 C27 1.364(4) . ?
C27 H27 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.394(5) . ?
C17 N3 1.335(4) . ?
C16 C18 1.474(5) . ?
C16 C15 1.365(5) . ?
C10 C32 1.366(5) 4_676 ?
C10 H10 0.9300 . ?
C10 C9 1.398(5) . ?
C31 O10 1.256(4) . ?
C31 O9 1.256(4) . ?
C29 C34 1.385(5) 4_585 ?
C29 H29 0.9300 . ?
C29 C30 1.385(5) . ?
C11 C32 1.380(5) 4_676 ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.369(5) . ?
C13 N3 1.335(4) . ?
C18 H18 0.9300 . ?
C18 N5 1.256(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.372(5) . ?
C14 H14 0.9300 . ?
N4 C46 1.328(4) . ?
N4 C43 1.341(4) . ?
N2 C39 1.335(4) . ?
N2 C35 1.340(4) . ?
N1 C42 1.333(4) . ?
N1 C40 1.336(4) . ?
N6 N5 1.420(4) . ?
N6 C51 1.258(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.389(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.392(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.374(5) . ?
C41 C47 1.379(5) . ?
C42 H42 0.9300 . ?
C42 C48 1.396(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C38 C37 1.387(5) . ?
C38 C50 1.468(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.369(4) . ?
C36 C37 1.375(5) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C45 C51 1.469(5) 1_455 ?
C45 C52 1.378(5) . ?
C44 H44 0.9300 . ?
C44 C52 1.388(5) . ?
C40 H40 0.9300 . ?
C48 C49 1.479(5) . ?
C48 C47 1.381(5) . ?
C49 H49 0.9300 . ?
C49 N7 1.267(4) . ?
C47 H47 0.9300 . ?
N7 N8 1.415(4) 1_455 ?
C50 H50 0.9300 . ?
C50 N8 1.274(4) . ?
N8 N7 1.415(4) 1_655 ?
C51 C45 1.469(5) 1_655 ?
C51 H51 0.9300 . ?
C52 H52 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
O6 Cd1 O4 138.70(8) . . ?
O6 Cd1 O3 84.29(8) . . ?
O6 Cd1 N4 88.79(10) . . ?
O6 Cd1 N3 83.25(9) . . ?
O4 Cd1 O3 54.61(8) . . ?
O8 Cd1 O6 129.63(9) . . ?
O8 Cd1 O4 90.20(9) . . ?
O8 Cd1 O3 144.14(9) . . ?
O8 Cd1 N4 97.85(10) . . ?
O8 Cd1 N3 86.25(10) . . ?
N4 Cd1 O4 96.88(9) . . ?
N4 Cd1 O3 93.57(9) . . ?
N4 Cd1 N3 171.92(10) . . ?
N3 Cd1 O4 90.04(9) . . ?
N3 Cd1 O3 87.02(9) . . ?
O5 Cd2 O7 114.87(9) . . ?
O5 Cd2 O10 95.30(9) . . ?
O5 Cd2 O9 148.88(9) . . ?
O5 Cd2 N2 101.45(9) . . ?
O5 Cd2 N1 87.22(9) . . ?
O7 Cd2 O10 149.10(9) . . ?
O7 Cd2 O9 94.21(8) . . ?
O7 Cd2 N2 85.09(9) . . ?
O7 Cd2 N1 86.13(10) . . ?
O10 Cd2 O9 54.91(8) . . ?
O10 Cd2 N2 95.79(9) . . ?
O10 Cd2 N1 88.95(9) . . ?
N2 Cd2 O9 91.38(9) . . ?
N2 Cd2 N1 169.65(10) . . ?
N1 Cd2 O9 83.80(9) . . ?
C4 S3 C8 105.94(16) . . ?
O0AA S3 C4 107.70(17) . . ?
O0AA S3 C8 107.55(16) . . ?
O1AA S3 C4 108.57(16) . . ?
O1AA S3 C8 108.25(16) . . ?
O1AA S3 O0AA 118.20(15) . . ?
C26 S4 C23 108.06(15) . . ?
O11 S4 C26 106.82(16) . . ?
O11 S4 C23 107.16(17) . . ?
O12 S4 C26 107.21(17) . . ?
O12 S4 C23 107.34(16) . . ?
O12 S4 O11 119.79(16) . . ?
C25 C20 C19 120.3(3) . . ?
C25 C20 C21 119.2(3) . . ?
C21 C20 C19 120.5(3) . . ?
C3 C4 S3 118.6(3) . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 S3 120.3(3) . . ?
C10 C32 C31 121.1(4) 4_575 . ?
C10 C32 C11 119.6(3) 4_575 4_575 ?
C11 C32 C31 119.2(3) 4_575 . ?
O6 C19 C20 118.2(3) . . ?
O6 C19 O5 124.1(3) . . ?
O5 C19 C20 117.7(3) . . ?
C28 C34 C33 120.4(3) 4_686 . ?
C28 C34 C29 119.0(3) 4_686 4_686 ?
C29 C34 C33 120.5(3) 4_686 . ?
C34 C33 Cd1 176.1(3) . . ?
O4 C33 Cd1 59.03(19) . . ?
O4 C33 C34 117.3(4) . . ?
O3 C33 Cd1 63.90(19) . . ?
O3 C33 C34 119.8(3) . . ?
O3 C33 O4 122.9(4) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
O7 C7 C1 119.8(4) . . ?
O7 C7 O8 122.8(4) . . ?
O8 C7 C1 117.4(4) . . ?
C2 C1 C7 118.9(3) . . ?
C6 C1 C7 121.0(3) . . ?
C6 C1 C2 120.0(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C27 C26 S4 119.2(3) . . ?
C27 C26 C30 120.6(3) . . ?
C30 C26 S4 120.1(3) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C12 C8 S3 118.4(3) . . ?
C12 C8 C9 120.9(3) . . ?
C9 C8 S3 120.6(3) . . ?
C24 C23 S4 120.1(3) . . ?
C24 C23 C22 120.5(3) . . ?
C22 C23 S4 119.3(3) . . ?
C34 C28 H28 119.5 4_585 . ?
C27 C28 C34 120.9(4) . 4_585 ?
C27 C28 H28 119.5 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C8 C12 H12 120.0 . . ?
C8 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C16 C17 H17 118.4 . . ?
N3 C17 H17 118.4 . . ?
N3 C17 C16 123.1(4) . . ?
C17 C16 C18 120.5(4) . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C18 121.3(4) . . ?
C32 C10 H10 119.9 4_676 . ?
C32 C10 C9 120.2(4) 4_676 . ?
C9 C10 H10 119.9 . . ?
C32 C31 Cd2 174.6(3) . . ?
O10 C31 Cd2 57.31(19) . . ?
O10 C31 C32 117.3(4) . . ?
O10 C31 O9 123.0(4) . . ?
O9 C31 Cd2 65.66(19) . . ?
O9 C31 C32 119.7(3) . . ?
C34 C29 H29 119.8 4_585 . ?
C34 C29 C30 120.4(4) 4_585 . ?
C30 C29 H29 119.8 . . ?
C32 C11 H11 120.0 4_676 . ?
C12 C11 C32 120.1(4) . 4_676 ?
C12 C11 H11 120.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C26 C30 C29 119.1(4) . . ?
C26 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C14 C13 H13 118.3 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.5(4) . . ?
C16 C18 H18 119.9 . . ?
N5 C18 C16 120.2(4) . . ?
N5 C18 H18 119.9 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C19 O6 Cd1 145.0(2) . . ?
C33 O4 Cd1 93.5(2) . . ?
C19 O5 Cd2 118.0(2) . . ?
C7 O7 Cd2 157.7(2) . . ?
C31 O10 Cd2 95.3(2) . . ?
C31 O9 Cd2 86.8(2) . . ?
C33 O3 Cd1 89.0(2) . . ?
C7 O8 Cd1 104.8(2) . . ?
C46 N4 Cd1 123.4(2) . . ?
C46 N4 C43 117.8(3) . . ?
C43 N4 Cd1 118.7(2) . . ?
C17 N3 Cd1 126.8(3) . . ?
C13 N3 Cd1 116.1(3) . . ?
C13 N3 C17 117.0(3) . . ?
C39 N2 Cd2 124.7(2) . . ?
C39 N2 C35 117.4(3) . . ?
C35 N2 Cd2 117.9(2) . . ?
C42 N1 Cd2 121.3(2) . . ?
C42 N1 C40 117.5(3) . . ?
C40 N1 Cd2 120.9(2) . . ?
C51 N6 N5 110.4(3) . . ?
C18 N5 N6 112.6(3) . . ?
N4 C46 H46 118.1 . . ?
N4 C46 C45 123.8(4) . . ?
C45 C46 H46 118.1 . . ?
N2 C39 H39 118.4 . . ?
N2 C39 C38 123.3(3) . . ?
C38 C39 H39 118.4 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C47 118.4(4) . . ?
C47 C41 H41 120.8 . . ?
N1 C42 H42 118.4 . . ?
N1 C42 C48 123.2(3) . . ?
C48 C42 H42 118.4 . . ?
N4 C43 H43 118.6 . . ?
N4 C43 C44 122.8(4) . . ?
C44 C43 H43 118.6 . . ?
C39 C38 C50 123.2(3) . . ?
C37 C38 C39 117.6(3) . . ?
C37 C38 C50 119.1(3) . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.7(4) . . ?
C37 C36 H36 120.6 . . ?
N2 C35 C36 123.5(3) . . ?
N2 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.2 . . ?
C46 C45 C51 123.5(4) . 1_455 ?
C52 C45 C46 117.5(4) . . ?
C52 C45 C51 119.0(4) . 1_455 ?
C43 C44 H44 120.7 . . ?
C43 C44 C52 118.5(4) . . ?
C52 C44 H44 120.7 . . ?
N1 C40 C41 123.6(4) . . ?
N1 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C42 C48 C49 121.2(4) . . ?
C47 C48 C42 117.7(3) . . ?
C47 C48 C49 121.1(4) . . ?
C48 C49 H49 119.9 . . ?
N7 C49 C48 120.2(3) . . ?
N7 C49 H49 119.9 . . ?
C41 C47 C48 119.6(4) . . ?
C41 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 N7 N8 111.6(3) . 1_455 ?
C38 C50 H50 118.5 . . ?
N8 C50 C38 123.0(3) . . ?
N8 C50 H50 118.5 . . ?
C50 N8 N7 110.3(3) . 1_655 ?
N6 C51 C45 122.3(4) . 1_655 ?
N6 C51 H51 118.8 . . ?
C45 C51 H51 118.8 1_655 . ?
C45 C52 C44 119.6(4) . . ?
C45 C52 H52 120.2 . . ?
C44 C52 H52 120.2 . . ?

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 N4 C46 C45 177.8(3) . . . . ?
Cd1 N4 C43 C44 -178.3(3) . . . . ?
Cd2 N2 C39 C38 -179.4(2) . . . . ?
Cd2 N2 C35 C36 179.0(3) . . . . ?
Cd2 N1 C42 C48 172.8(3) . . . . ?
Cd2 N1 C40 C41 -172.4(3) . . . . ?
S3 C4 C3 C2 179.1(3) . . . . ?
S3 C4 C5 C6 -179.2(3) . . . . ?
S3 C8 C12 C11 174.3(3) . . . . ?
S3 C8 C9 C10 -172.8(3) . . . . ?
S4 C26 C27 C28 -177.3(3) . . . . ?
S4 C26 C30 C29 175.9(3) . . . . ?
S4 C23 C22 C21 175.8(3) . . . . ?
C20 C19 O6 Cd1 101.4(4) . . . . ?
C20 C19 O5 Cd2 -173.1(2) . . . . ?
C20 C25 C24 C23 -1.7(5) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C4 S3 C8 C12 83.2(3) . . . . ?
C4 S3 C8 C9 -100.6(3) . . . . ?
C4 C3 C2 C1 0.3(6) . . . . ?
C32 C10 C9 C8 -1.3(6) 4_676 . . . ?
C32 C31 O10 Cd2 179.1(3) . . . . ?
C32 C31 O9 Cd2 -179.2(3) . . . . ?
C19 C20 C25 C24 -178.4(3) . . . . ?
C19 C20 C21 C22 179.6(3) . . . . ?
C34 C33 O4 Cd1 -178.6(3) . . . . ?
C34 C33 O3 Cd1 178.7(3) . . . . ?
C34 C28 C27 C26 0.7(5) 4_585 . . . ?
C34 C29 C30 C26 2.1(6) 4_585 . . . ?
C25 C20 C19 O6 168.5(3) . . . . ?
C25 C20 C19 O5 -10.6(5) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
C25 C24 C23 S4 -174.5(3) . . . . ?
C25 C24 C23 C22 1.6(5) . . . . ?
C7 C1 C2 C3 -179.0(3) . . . . ?
C7 C1 C6 C5 178.8(3) . . . . ?
C1 C7 O7 Cd2 -58.9(8) . . . . ?
C1 C7 O8 Cd1 169.2(2) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C24 C23 C22 C21 -0.3(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C26 S4 C23 C24 -90.7(3) . . . . ?
C26 S4 C23 C22 93.2(3) . . . . ?
C21 C20 C19 O6 -10.4(5) . . . . ?
C21 C20 C19 O5 170.4(3) . . . . ?
C21 C20 C25 C24 0.6(5) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C8 S3 C4 C3 86.6(3) . . . . ?
C8 S3 C4 C5 -94.6(3) . . . . ?
C8 C12 C11 C32 -1.6(6) . . . 4_676 ?
C23 S4 C26 C27 -95.3(3) . . . . ?
C23 S4 C26 C30 87.8(3) . . . . ?
C28 C34 C33 O4 -20.9(5) 4_686 . . . ?
C28 C34 C33 O3 158.3(3) 4_686 . . . ?
C27 C26 C30 C29 -1.0(6) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C12 C8 C9 C10 3.4(6) . . . . ?
C17 C16 C18 N5 8.3(6) . . . . ?
C17 C16 C15 C14 -2.5(7) . . . . ?
C16 C17 N3 Cd1 -176.1(3) . . . . ?
C16 C17 N3 C13 -0.4(6) . . . . ?
C16 C18 N5 N6 -179.1(3) . . . . ?
C16 C15 C14 C13 2.5(7) . . . . ?
C10 C32 C31 O10 -178.1(3) 4_575 . . . ?
C10 C32 C31 O9 2.3(5) 4_575 . . . ?
C29 C34 C33 O4 160.7(3) 4_686 . . . ?
C29 C34 C33 O3 -20.1(5) 4_686 . . . ?
C11 C32 C31 O10 3.1(5) 4_575 . . . ?
C11 C32 C31 O9 -176.4(3) 4_575 . . . ?
C9 C8 C12 C11 -2.0(6) . . . . ?
C30 C26 C27 C28 -0.4(6) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C18 C16 C15 C14 178.9(4) . . . . ?
C15 C16 C18 N5 -173.1(4) . . . . ?
C14 C13 N3 Cd1 176.6(4) . . . . ?
C14 C13 N3 C17 0.5(6) . . . . ?
O6 C19 O5 Cd2 7.8(5) . . . . ?
O4 C33 O3 Cd1 -2.1(4) . . . . ?
O5 C19 O6 Cd1 -79.5(5) . . . . ?
O7 C7 C1 C2 174.3(3) . . . . ?
O7 C7 C1 C6 -3.8(5) . . . . ?
O7 C7 O8 Cd1 -10.4(4) . . . . ?
O10 C31 O9 Cd2 1.3(3) . . . . ?
O9 C31 O10 Cd2 -1.4(4) . . . . ?
O3 C33 O4 Cd1 2.2(4) . . . . ?
O0AA S3 C4 C3 -158.5(3) . . . . ?
O0AA S3 C4 C5 20.3(3) . . . . ?
O0AA S3 C8 C12 -31.8(3) . . . . ?
O0AA S3 C8 C9 144.5(3) . . . . ?
O8 C7 C1 C2 -5.3(5) . . . . ?
O8 C7 C1 C6 176.5(3) . . . . ?
O8 C7 O7 Cd2 120.7(6) . . . . ?
O1AA S3 C4 C3 -29.5(3) . . . . ?
O1AA S3 C4 C5 149.3(3) . . . . ?
O1AA S3 C8 C12 -160.5(3) . . . . ?
O1AA S3 C8 C9 15.7(3) . . . . ?
N4 C46 C45 C51 178.0(4) . . . 1_455 ?
N4 C46 C45 C52 0.4(6) . . . . ?
N4 C43 C44 C52 0.5(6) . . . . ?
N3 C17 C16 C18 -179.9(4) . . . . ?
N3 C17 C16 C15 1.4(6) . . . . ?
N3 C13 C14 C15 -1.6(7) . . . . ?
N2 C39 C38 C37 0.9(5) . . . . ?
N2 C39 C38 C50 -177.2(3) . . . . ?
N1 C42 C48 C49 178.0(3) . . . . ?
N1 C42 C48 C47 -0.6(6) . . . . ?
N5 N6 C51 C45 -178.7(3) . . . 1_655 ?
C46 N4 C43 C44 -0.5(5) . . . . ?
C46 C45 C52 C44 -0.4(6) . . . . ?
C39 N2 C35 C36 -0.1(5) . . . . ?
C39 C38 C37 C36 -1.0(5) . . . . ?
C39 C38 C50 N8 11.1(6) . . . . ?
C42 N1 C40 C41 1.1(6) . . . . ?
C42 C48 C49 N7 -5.0(6) . . . . ?
C42 C48 C47 C41 1.5(6) . . . . ?
C43 N4 C46 C45 0.1(6) . . . . ?
C43 C44 C52 C45 0.0(6) . . . . ?
C38 C50 N8 N7 178.9(3) . . . 1_655 ?
C35 N2 C39 C38 -0.4(5) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C37 C38 C50 N8 -167.0(4) . . . . ?
C37 C36 C35 N2 0.0(6) . . . . ?
C40 N1 C42 C48 -0.6(5) . . . . ?
C40 C41 C47 C48 -1.1(6) . . . . ?
O11 S4 C26 C27 19.8(3) . . . . ?
O11 S4 C26 C30 -157.2(3) . . . . ?
O11 S4 C23 C24 154.6(3) . . . . ?
O11 S4 C23 C22 -21.5(3) . . . . ?
O12 S4 C26 C27 149.3(3) . . . . ?
O12 S4 C26 C30 -27.6(3) . . . . ?
O12 S4 C23 C24 24.7(3) . . . . ?
O12 S4 C23 C22 -151.4(3) . . . . ?
C48 C49 N7 N8 -179.9(3) . . . 1_455 ?
C49 C48 C47 C41 -177.1(4) . . . . ?
C47 C41 C40 N1 -0.2(6) . . . . ?
C47 C48 C49 N7 173.6(4) . . . . ?
C50 C38 C37 C36 177.3(3) . . . . ?
C51 N6 N5 C18 175.3(4) . . . . ?
C51 C45 C52 C44 -178.2(4) 1_455 . . . ?

_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_compound_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1433349'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-07
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.07 svn.r3215 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H40 Cd2 N8 O12 S2'
_chemical_formula_sum            'C53 H40 Cd2 N8 O12 S2'
_chemical_formula_weight         1269.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.737(2)
_cell_length_b                   15.301(2)
_cell_length_c                   15.801(2)
_cell_angle_alpha                114.001(9)
_cell_angle_beta                 96.223(10)
_cell_angle_gamma                116.157(9)
_cell_volume                     2735.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.171
_cell_measurement_theta_min      2.591
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7884.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22646
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.238
_diffrn_reflns_theta_max         25.238
_diffrn_reflns_theta_min         1.644
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6136
_reflns_number_total             9684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         2.638
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.032
_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)+(0.0733P)²+15.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C016, C01G, C01P, C01N, C01T, C01Q, C024, O01V, O01M, Cd02
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), N00P(H00P), C00U(H00U), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023)
3.b Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_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
Cd01 Cd 0.03429(6) 0.38659(5) 0.93114(4) 0.0420(2) Uani 1 1 d . . . . .
Cd02 Cd 0.81263(9) 0.74667(7) 0.66063(8) 0.0822(4) Uani 1 1 d . U . . .
S003 S 0.5177(2) 0.2275(2) 0.0231(2) 0.0564(7) Uani 1 1 d . . . . .
S004 S 0.2980(3) 0.8817(3) 0.7280(2) 0.0625(7) Uani 1 1 d . . . . .
O005 O 0.0766(5) 0.5129(5) 0.8811(4) 0.0495(16) Uani 1 1 d . . . . .
O006 O 0.0936(6) 0.6655(5) 1.0036(5) 0.0534(17) Uani 1 1 d . . . . .
O007 O 0.4744(7) 0.1265(6) 0.0290(6) 0.067(2) Uani 1 1 d . . . . .
O008 O 0.5806(7) 0.2417(6) -0.0382(6) 0.066(2) Uani 1 1 d . . . . .
O009 O 0.1755(6) 0.3647(6) -0.1106(5) 0.0631(19) Uani 1 1 d . . . . .
O00A O 0.0775(6) 0.2571(6) -0.0568(6) 0.066(2) Uani 1 1 d . . . . .
N00B N -0.8353(7) -0.4782(6) 0.0919(5) 0.049(2) Uani 1 1 d . . . . .
O00C O 0.3287(8) 0.9972(7) 0.7931(7) 0.082(3) Uani 1 1 d . . . . .
N00D N -0.0971(7) 0.2547(6) 0.7739(5) 0.049(2) Uani 1 1 d . . . . .
O00E O 0.7528(9) 0.6107(7) 0.5056(7) 0.095(3) Uani 1 1 d . . . . .
N00F N 0.9495(8) 0.9056(7) 0.6715(7) 0.060(2) Uani 1 1 d . . . . .
O00G O 0.2268(8) 0.8220(8) 0.6290(6) 0.089(3) Uani 1 1 d . . . . .
N00H N -0.4289(8) -0.0693(7) 0.4796(5) 0.062(2) Uani 1 1 d . . . . .
C00I C 0.1611(9) 0.2996(8) -0.0786(7) 0.050(2) Uani 1 1 d . . . . .
N00J N 1.3480(9) 1.2747(8) 0.6449(8) 0.076(3) Uani 1 1 d . . . . .
N00K N -0.5017(8) -0.1421(7) 0.3825(6) 0.066(3) Uani 1 1 d . . . . .
O00L O 0.8784(8) 0.6975(7) 0.4540(7) 0.094(3) Uani 1 1 d . . . . .
C00M C -0.1613(9) 0.1828(9) 0.6003(7) 0.061(3) Uani 1 1 d . . . . .
H00M H -0.1498 0.1908 0.5466 0.074 Uiso 1 1 calc R . . . .
C00N C -0.2560(9) 0.0936(8) 0.5877(6) 0.050(2) Uani 1 1 d . . . . .
C00O C -0.6640(8) -0.3042(8) 0.1930(6) 0.053(3) Uani 1 1 d . . . . .
H00O H -0.6038 -0.2438 0.1969 0.064 Uiso 1 1 calc R . . . .
N00P N 1.2799(9) 1.1935(8) 0.6639(8) 0.075(3) Uani 1 1 d . . . . .
H00P H 1.3028 1.1654 0.6915 0.090 Uiso 1 1 calc R . . . .
C00Q C 0.1026(7) 0.6142(7) 0.9240(6) 0.043(2) Uani 1 1 d . . . . .
C00R C 0.4102(10) 0.2411(8) -0.0134(7) 0.057(3) Uani 1 1 d . . . . .
C00S C 0.2442(8) 0.2723(7) -0.0610(6) 0.046(2) Uani 1 1 d . . . . .
N00T N 1.6817(9) 1.6077(8) 0.6837(8) 0.074(3) Uani 1 1 d . . . . .
C00U C -0.8418(9) -0.4866(8) 0.1719(7) 0.058(3) Uani 1 1 d . . . . .
H00U H -0.9018 -0.5492 0.1655 0.069 Uiso 1 1 calc R . . . .
C00V C -0.6716(9) -0.3113(8) 0.2760(6) 0.051(2) Uani 1 1 d . . . . .
C00W C 0.1496(8) 0.6780(8) 0.8730(6) 0.046(2) Uani 1 1 d . . . . .
C00X C -0.2700(9) 0.0874(8) 0.6706(7) 0.061(3) Uani 1 1 d . . . . .
H00X H -0.3333 0.0291 0.6655 0.074 Uiso 1 1 calc R . . . .
C00Y C 0.7910(10) 0.6194(9) 0.4393(8) 0.062(3) Uani 1 1 d . . . . .
C00Z C 0.5963(9) 0.3463(8) 0.1451(8) 0.056(3) Uani 1 1 d . . . . .
C010 C -0.7473(8) -0.3882(8) 0.1035(6) 0.050(2) Uani 1 1 d . . . . .
H010 H -0.7417 -0.3815 0.0481 0.060 Uiso 1 1 calc R . . . .
C011 C -0.1882(8) 0.1693(8) 0.7612(7) 0.055(3) Uani 1 1 d . . . . .
H011 H -0.1980 0.1637 0.8163 0.065 Uiso 1 1 calc R . . . .
C012 C -0.0827(9) 0.2612(8) 0.6947(7) 0.059(3) Uani 1 1 d . . . . .
H012 H -0.0180 0.3201 0.7023 0.071 Uiso 1 1 calc R . . . .
C013 C -0.7623(9) -0.4053(9) 0.2642(7) 0.062(3) Uani 1 1 d . . . . .
H013 H -0.7698 -0.4137 0.3185 0.074 Uiso 1 1 calc R . . . .
C014 C 0.4260(10) 0.3161(9) -0.0477(8) 0.063(3) Uani 1 1 d . . . . .
H014 H 0.4914 0.3555 -0.0544 0.075 Uiso 1 1 calc R . . . .
C015 C 0.1386(9) 0.6252(8) 0.7753(7) 0.054(3) Uani 1 1 d . . . . .
H015 H 0.1016 0.5467 0.7390 0.065 Uiso 1 1 calc R . . . .
C016 C 0.4161(9) 0.8795(8) 0.7228(7) 0.052(2) Uani 1 1 d . U . . .
C017 C 0.3422(10) 0.3302(9) -0.0713(8) 0.060(3) Uani 1 1 d . . . . .
H017 H 0.3515 0.3794 -0.0946 0.072 Uiso 1 1 calc R . . . .
C018 C 0.5694(10) 0.3350(9) 0.2229(8) 0.064(3) Uani 1 1 d . . . . .
H018 H 0.5104 0.2682 0.2114 0.077 Uiso 1 1 calc R . . . .
C019 C -0.3413(10) 0.0086(8) 0.4902(7) 0.058(3) Uani 1 1 d . . . . .
H019 H -0.3297 0.0132 0.4350 0.070 Uiso 1 1 calc R . . . .
C01A C 0.6808(9) 0.4448(8) 0.1610(8) 0.059(3) Uani 1 1 d . . . . .
H01A H 0.6956 0.4515 0.1075 0.071 Uiso 1 1 calc R . . . .
C01B C 0.7191(9) 0.5247(8) 0.3354(8) 0.055(3) Uani 1 1 d . . . . .
C01C C 0.2405(9) 0.8020(9) 0.7845(8) 0.055(3) Uani 1 1 d . . . . .
C01D C 0.1809(9) 0.6852(9) 0.7297(7) 0.055(3) Uani 1 1 d . . . . .
H01D H 0.1694 0.6476 0.6625 0.066 Uiso 1 1 calc R . . . .
C01E C 1.4354(10) 1.3499(10) 0.7113(10) 0.067(3) Uani 1 1 d . . . . .
H01E H 1.4488 1.3494 0.7699 0.081 Uiso 1 1 calc R . . . .
C01F C 0.2306(9) 0.1984(8) -0.0288(8) 0.054(3) Uani 1 1 d . . . . .
H01F H 0.1645 0.1574 -0.0240 0.065 Uiso 1 1 calc R . . . .
C01G C 0.4139(10) 0.8037(9) 0.6346(8) 0.063(3) Uani 1 1 d . U . . .
H01G H 0.3521 0.7575 0.5783 0.075 Uiso 1 1 calc R . . . .
C01H C 1.1857(11) 1.1643(9) 0.6392(9) 0.067(3) Uani 1 1 d . . . . .
H01H H 1.1644 1.1979 0.6107 0.081 Uiso 1 1 calc R . . . .
C01I C 1.5128(11) 1.4370(11) 0.6140(10) 0.077(4) Uani 1 1 d . . . . .
H01I H 1.4522 1.3772 0.5582 0.092 Uiso 1 1 calc R . . . .
C01J C 0.7445(10) 0.5346(8) 0.2559(8) 0.060(3) Uani 1 1 d . . . . .
H01J H 0.8037 0.6009 0.2668 0.072 Uiso 1 1 calc R . . . .
C01K C 0.6318(10) 0.4242(9) 0.3170(9) 0.064(3) Uani 1 1 d . . . . .
H01K H 0.6151 0.4173 0.3699 0.077 Uiso 1 1 calc R . . . .
C01L C 0.2109(10) 0.7979(8) 0.9273(7) 0.068(3) Uani 1 1 d . . . . .
H01L H 0.2192 0.8361 0.9936 0.081 Uiso 1 1 calc R . . . .
O01M O 0.7527(10) 0.8793(12) 0.7787(12) 0.138(4) Uani 1 1 d . U . . .
C01N C 0.5932(11) 0.8633(10) 0.7137(10) 0.071(3) Uani 1 1 d . U . . .
C01O C -0.5863(10) -0.2253(9) 0.3718(7) 0.061(3) Uani 1 1 d . . . . .
H01O H -0.5945 -0.2319 0.4268 0.073 Uiso 1 1 calc R . . . .
C01P C 0.5031(11) 0.7979(10) 0.6313(10) 0.073(3) Uani 1 1 d . U . . .
H01P H 0.5024 0.7485 0.5720 0.088 Uiso 1 1 calc R . . . .
C01Q C 0.5946(11) 0.9397(10) 0.8003(10) 0.073(3) Uani 1 1 d . U . . .
H01Q H 0.6565 0.9854 0.8564 0.087 Uiso 1 1 calc R . . . .
C01R C 0.3127(10) 0.1835(9) -0.0033(9) 0.065(3) Uani 1 1 d . . . . .
H01R H 0.3026 0.1347 0.0206 0.077 Uiso 1 1 calc R . . . .
C01S C 1.5206(10) 1.4413(9) 0.7033(9) 0.061(3) Uani 1 1 d . . . . .
C01T C 0.5067(9) 0.9502(9) 0.8061(8) 0.060(2) Uani 1 1 d . U . . .
H01T H 0.5090 1.0031 0.8642 0.072 Uiso 1 1 calc R . . . .
C01U C 1.1044(9) 1.0769(8) 0.6535(8) 0.057(3) Uani 1 1 d . . . . .
O01V O 0.6791(10) 0.7786(10) 0.6200(11) 0.124(4) Uani 1 1 d . U . . .
C01W C 1.0521(9) 0.9375(9) 0.6984(9) 0.068(3) Uani 1 1 d . . . . .
H01W H 1.0718 0.9005 0.7235 0.081 Uiso 1 1 calc R . . . .
C01X C 0.9988(10) 1.0438(10) 0.6253(11) 0.080(4) Uani 1 1 d . . . . .
H01X H 0.9770 1.0790 0.5995 0.096 Uiso 1 1 calc R . . . .
C01Y C 1.6105(12) 1.5324(10) 0.7808(9) 0.089(5) Uani 1 1 d . . . . .
H01Y H 1.6184 1.5400 0.8430 0.107 Uiso 1 1 calc R . . . .
C01Z C 0.2580(10) 0.8582(9) 0.8836(8) 0.070(3) Uani 1 1 d . . . . .
H01Z H 0.3016 0.9367 0.9207 0.084 Uiso 1 1 calc R . . . .
C020 C 0.9247(11) 0.9580(10) 0.6352(12) 0.086(4) Uani 1 1 d . . . . .
H020 H 0.8527 0.9361 0.6149 0.103 Uiso 1 1 calc R . . . .
C021 C 1.1301(9) 1.0217(9) 0.6909(9) 0.066(3) Uani 1 1 d . . . . .
H021 H 1.2014 1.0417 0.7115 0.080 Uiso 1 1 calc R . . . .
C022 C 1.5929(12) 1.5195(11) 0.6073(10) 0.080(4) Uani 1 1 d . . . . .
H022 H 1.5856 1.5144 0.5460 0.096 Uiso 1 1 calc R . . . .
C023 C 1.6896(12) 1.6131(10) 0.7708(11) 0.090(4) Uani 1 1 d . . . . .
H023 H 1.7508 1.6735 0.8258 0.108 Uiso 1 1 calc R . . . .
C024 C 0.6858(15) 0.8438(14) 0.7073(16) 0.101(4) Uani 1 1 d . U . . .
C025 C 0.9306(11) 0.7152(11) 0.7280(10) 0.086(4) Uani 1 1 d . . . . .
H02A H 0.8937 0.6379 0.7123 0.130 Uiso 1 1 calc GR . . . .
H02B H 0.9601 0.7645 0.7985 0.130 Uiso 1 1 calc GR . . . .
H02C H 0.9879 0.7298 0.7016 0.130 Uiso 1 1 calc GR . . . .


_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
Cd01 O005 2.244(6) . ?
Cd01 O006 2.240(7) 2_567 ?
Cd01 O009 2.369(8) 1_556 ?
Cd01 O00A 2.400(7) 1_556 ?
Cd01 N00B 2.364(7) 1_666 ?
Cd01 N00D 2.329(7) . ?
Cd01 C00I 2.716(10) 1_556 ?
Cd02 O00E 2.208(9) . ?
Cd02 N00F 2.297(8) . ?
Cd02 N00T 2.355(9) 1_445 ?
Cd02 O01V 2.313(12) . ?
Cd02 C025 2.267(13) . ?
S003 O007 1.437(7) . ?
S003 O008 1.426(7) . ?
S003 C00R 1.754(12) . ?
S003 C00Z 1.781(11) . ?
S004 O00C 1.448(9) . ?
S004 O00G 1.421(9) . ?
S004 C016 1.766(11) . ?
S004 C01C 1.772(10) . ?
O005 C00Q 1.255(11) . ?
O006 Cd01 2.240(7) 2_567 ?
O006 C00Q 1.241(11) . ?
O009 Cd01 2.369(8) 1_554 ?
O009 C00I 1.242(11) . ?
O00A Cd01 2.400(7) 1_554 ?
O00A C00I 1.275(12) . ?
N00B Cd01 2.364(7) 1_444 ?
N00B C00U 1.331(11) . ?
N00B C010 1.334(12) . ?
N00D C011 1.316(12) . ?
N00D C012 1.327(12) . ?
O00E C00Y 1.268(13) . ?
N00F C01W 1.322(14) . ?
N00F C020 1.300(15) . ?
N00H N00K 1.395(11) . ?
N00H C019 1.244(13) . ?
C00I Cd01 2.716(10) 1_554 ?
C00I C00S 1.491(14) . ?
N00J N00P 1.382(12) . ?
N00J C01E 1.225(15) . ?
N00K C01O 1.258(14) . ?
O00L C00Y 1.222(14) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.374(14) . ?
C00M C012 1.396(13) . ?
C00N C00X 1.382(13) . ?
C00N C019 1.468(13) . ?
C00O H00O 0.9300 . ?
C00O C00V 1.372(13) . ?
C00O C010 1.383(12) . ?
N00P H00P 0.8600 . ?
N00P C01H 1.214(15) . ?
C00Q C00W 1.500(12) . ?
C00R C014 1.401(13) . ?
C00R C01R 1.384(15) . ?
C00S C017 1.392(14) . ?
C00S C01F 1.367(13) . ?
N00T Cd02 2.355(9) 1_665 ?
N00T C022 1.329(17) . ?
N00T C023 1.332(16) . ?
C00U H00U 0.9300 . ?
C00U C013 1.384(13) . ?
C00V C013 1.386(14) . ?
C00V C01O 1.452(13) . ?
C00W C015 1.370(12) . ?
C00W C01L 1.417(13) . ?
C00X H00X 0.9300 . ?
C00X C011 1.381(13) . ?
C00Y C01B 1.501(15) . ?
C00Z C018 1.385(14) . ?
C00Z C01A 1.362(14) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C017 1.384(16) . ?
C015 H015 0.9300 . ?
C015 C01D 1.372(13) . ?
C016 C01G 1.389(14) . ?
C016 C01T 1.368(15) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01K 1.365(15) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01J 1.378(15) . ?
C01B C01J 1.396(14) . ?
C01B C01K 1.384(14) . ?
C01C C01D 1.381(14) . ?
C01C C01Z 1.371(14) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01S 1.475(14) . ?
C01F H01F 0.9300 . ?
C01F C01R 1.374(16) . ?
C01G H01G 0.9300 . ?
C01G C01P 1.361(17) . ?
C01H H01H 0.9300 . ?
C01H C01U 1.472(14) . ?
C01I H01I 0.9300 . ?
C01I C01S 1.375(16) . ?
C01I C022 1.349(16) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01Z 1.367(14) . ?
O01M C024 1.15(2) . ?
C01N C01P 1.362(18) . ?
C01N C01Q 1.382(17) . ?
C01N C024 1.53(2) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C01T 1.382(17) . ?
C01R H01R 0.9300 . ?
C01S C01Y 1.353(17) . ?
C01T H01T 0.9300 . ?
C01U C01X 1.360(16) . ?
C01U C021 1.358(15) . ?
O01V C024 1.29(2) . ?
C01W H01W 0.9300 . ?
C01W C021 1.357(14) . ?
C01X H01X 0.9300 . ?
C01X C020 1.371(16) . ?
C01Y H01Y 0.9300 . ?
C01Y C023 1.355(16) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?

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
O005 Cd01 O009 88.6(2) . 1_556 ?
O005 Cd01 O00A 143.4(3) . 1_556 ?
O005 Cd01 N00B 93.8(2) . 1_666 ?
O005 Cd01 N00D 86.0(2) . . ?
O005 Cd01 C00I 115.8(3) . 1_556 ?
O006 Cd01 O005 126.7(3) 2_567 . ?
O006 Cd01 O009 144.6(2) 2_567 1_556 ?
O006 Cd01 O00A 89.8(3) 2_567 1_556 ?
O006 Cd01 N00B 90.0(3) 2_567 1_666 ?
O006 Cd01 N00D 89.0(3) 2_567 . ?
O006 Cd01 C00I 117.4(3) 2_567 1_556 ?
O009 Cd01 O00A 54.9(2) 1_556 1_556 ?
O009 Cd01 C00I 27.2(3) 1_556 1_556 ?
O00A Cd01 C00I 28.0(3) 1_556 1_556 ?
N00B Cd01 O009 85.1(3) 1_666 1_556 ?
N00B Cd01 O00A 86.2(3) 1_666 1_556 ?
N00B Cd01 C00I 82.0(3) 1_666 1_556 ?
N00D Cd01 O009 96.3(3) . 1_556 ?
N00D Cd01 O00A 94.8(3) . 1_556 ?
N00D Cd01 N00B 178.6(3) . 1_666 ?
N00D Cd01 C00I 99.3(3) . 1_556 ?
O00E Cd02 N00F 105.4(3) . . ?
O00E Cd02 N00T 86.2(3) . 1_445 ?
O00E Cd02 O01V 89.6(5) . . ?
O00E Cd02 C025 98.6(5) . . ?
N00F Cd02 N00T 168.5(3) . 1_445 ?
N00F Cd02 O01V 94.7(4) . . ?
O01V Cd02 N00T 85.7(4) . 1_445 ?
C025 Cd02 N00F 92.3(4) . . ?
C025 Cd02 N00T 85.4(4) . 1_445 ?
C025 Cd02 O01V 167.5(5) . . ?
O007 S003 C00R 108.0(5) . . ?
O007 S003 C00Z 108.3(5) . . ?
O008 S003 O007 119.8(5) . . ?
O008 S003 C00R 108.0(5) . . ?
O008 S003 C00Z 107.9(5) . . ?
C00R S003 C00Z 103.6(5) . . ?
O00C S004 C016 108.7(5) . . ?
O00C S004 C01C 108.1(5) . . ?
O00G S004 O00C 119.1(6) . . ?
O00G S004 C016 107.3(5) . . ?
O00G S004 C01C 108.2(5) . . ?
C016 S004 C01C 104.5(5) . . ?
C00Q O005 Cd01 132.3(6) . . ?
C00Q O006 Cd01 132.4(6) . 2_567 ?
C00I O009 Cd01 92.1(6) . 1_554 ?
C00I O00A Cd01 89.9(6) . 1_554 ?
C00U N00B Cd01 124.6(6) . 1_444 ?
C00U N00B C010 117.2(8) . . ?
C010 N00B Cd01 118.1(6) . 1_444 ?
C011 N00D Cd01 120.1(6) . . ?
C011 N00D C012 117.9(8) . . ?
C012 N00D Cd01 122.0(7) . . ?
C00Y O00E Cd02 126.3(8) . . ?
C01W N00F Cd02 123.5(7) . . ?
C020 N00F Cd02 118.8(8) . . ?
C020 N00F C01W 116.8(9) . . ?
C019 N00H N00K 114.5(9) . . ?
O009 C00I Cd01 60.7(5) . 1_554 ?
O009 C00I O00A 121.7(9) . . ?
O009 C00I C00S 120.2(9) . . ?
O00A C00I Cd01 62.1(5) . 1_554 ?
O00A C00I C00S 118.1(9) . . ?
C00S C00I Cd01 167.5(6) . 1_554 ?
C01E N00J N00P 115.6(11) . . ?
C01O N00K N00H 113.7(9) . . ?
C00N C00M H00M 120.3 . . ?
C00N C00M C012 119.4(9) . . ?
C012 C00M H00M 120.3 . . ?
C00M C00N C00X 117.8(9) . . ?
C00M C00N C019 121.7(9) . . ?
C00X C00N C019 120.5(9) . . ?
C00V C00O H00O 120.5 . . ?
C00V C00O C010 119.0(9) . . ?
C010 C00O H00O 120.5 . . ?
N00J N00P H00P 122.0 . . ?
C01H N00P N00J 115.9(10) . . ?
C01H N00P H00P 122.0 . . ?
O005 C00Q C00W 115.6(8) . . ?
O006 C00Q O005 126.5(8) . . ?
O006 C00Q C00W 117.9(8) . . ?
C014 C00R S003 119.2(9) . . ?
C01R C00R S003 120.6(8) . . ?
C01R C00R C014 120.1(11) . . ?
C017 C00S C00I 118.5(9) . . ?
C01F C00S C00I 122.4(9) . . ?
C01F C00S C017 118.9(10) . . ?
C022 N00T Cd02 119.4(8) . 1_665 ?
C022 N00T C023 116.9(10) . . ?
C023 N00T Cd02 123.7(9) . 1_665 ?
N00B C00U H00U 118.9 . . ?
N00B C00U C013 122.2(9) . . ?
C013 C00U H00U 118.9 . . ?
C00O C00V C013 117.3(8) . . ?
C00O C00V C01O 121.2(10) . . ?
C013 C00V C01O 121.6(9) . . ?
C015 C00W C00Q 122.7(8) . . ?
C015 C00W C01L 117.6(8) . . ?
C01L C00W C00Q 119.6(8) . . ?
C00N C00X H00X 120.6 . . ?
C011 C00X C00N 118.8(10) . . ?
C011 C00X H00X 120.6 . . ?
O00E C00Y C01B 115.0(11) . . ?
O00L C00Y O00E 125.4(12) . . ?
O00L C00Y C01B 119.6(10) . . ?
C018 C00Z S003 118.0(8) . . ?
C01A C00Z S003 120.7(8) . . ?
C01A C00Z C018 121.2(10) . . ?
N00B C010 C00O 123.9(8) . . ?
N00B C010 H010 118.0 . . ?
C00O C010 H010 118.0 . . ?
N00D C011 C00X 123.8(9) . . ?
N00D C011 H011 118.1 . . ?
C00X C011 H011 118.1 . . ?
N00D C012 C00M 122.3(10) . . ?
N00D C012 H012 118.8 . . ?
C00M C012 H012 118.8 . . ?
C00U C013 C00V 120.4(9) . . ?
C00U C013 H013 119.8 . . ?
C00V C013 H013 119.8 . . ?
C00R C014 H014 120.7 . . ?
C017 C014 C00R 118.5(10) . . ?
C017 C014 H014 120.7 . . ?
C00W C015 H015 119.1 . . ?
C00W C015 C01D 121.8(9) . . ?
C01D C015 H015 119.1 . . ?
C01G C016 S004 119.0(9) . . ?
C01T C016 S004 119.4(8) . . ?
C01T C016 C01G 121.5(11) . . ?
C00S C017 H017 119.4 . . ?
C014 C017 C00S 121.3(9) . . ?
C014 C017 H017 119.4 . . ?
C00Z C018 H018 120.8 . . ?
C01K C018 C00Z 118.4(10) . . ?
C01K C018 H018 120.8 . . ?
N00H C019 C00N 121.5(9) . . ?
N00H C019 H019 119.2 . . ?
C00N C019 H019 119.2 . . ?
C00Z C01A H01A 119.8 . . ?
C00Z C01A C01J 120.5(9) . . ?
C01J C01A H01A 119.8 . . ?
C01J C01B C00Y 119.7(10) . . ?
C01K C01B C00Y 120.9(10) . . ?
C01K C01B C01J 119.2(10) . . ?
C01D C01C S004 120.3(8) . . ?
C01Z C01C S004 118.8(8) . . ?
C01Z C01C C01D 120.8(9) . . ?
C015 C01D C01C 119.3(9) . . ?
C015 C01D H01D 120.3 . . ?
C01C C01D H01D 120.3 . . ?
N00J C01E H01E 118.2 . . ?
N00J C01E C01S 123.6(12) . . ?
C01S C01E H01E 118.2 . . ?
C00S C01F H01F 119.3 . . ?
C00S C01F C01R 121.3(10) . . ?
C01R C01F H01F 119.3 . . ?
C016 C01G H01G 120.3 . . ?
C01P C01G C016 119.3(12) . . ?
C01P C01G H01G 120.3 . . ?
N00P C01H H01H 119.3 . . ?
N00P C01H C01U 121.3(11) . . ?
C01U C01H H01H 119.3 . . ?
C01S C01I H01I 120.0 . . ?
C022 C01I H01I 120.0 . . ?
C022 C01I C01S 120.1(13) . . ?
C01A C01J C01B 119.1(10) . . ?
C01A C01J H01J 120.5 . . ?
C01B C01J H01J 120.5 . . ?
C018 C01K C01B 121.6(10) . . ?
C018 C01K H01K 119.2 . . ?
C01B C01K H01K 119.2 . . ?
C00W C01L H01L 119.5 . . ?
C01Z C01L C00W 120.9(9) . . ?
C01Z C01L H01L 119.5 . . ?
C01P C01N C01Q 118.9(13) . . ?
C01P C01N C024 118.0(14) . . ?
C01Q C01N C024 123.0(15) . . ?
N00K C01O C00V 122.0(9) . . ?
N00K C01O H01O 119.0 . . ?
C00V C01O H01O 119.0 . . ?
C01G C01P C01N 120.9(12) . . ?
C01G C01P H01P 119.5 . . ?
C01N C01P H01P 119.5 . . ?
C01N C01Q H01Q 119.0 . . ?
C01N C01Q C01T 121.9(13) . . ?
C01T C01Q H01Q 119.0 . . ?
C00R C01R H01R 120.1 . . ?
C01F C01R C00R 119.9(10) . . ?
C01F C01R H01R 120.1 . . ?
C01I C01S C01E 120.8(12) . . ?
C01Y C01S C01E 123.4(11) . . ?
C01Y C01S C01I 115.8(11) . . ?
C016 C01T C01Q 117.3(11) . . ?
C016 C01T H01T 121.3 . . ?
C01Q C01T H01T 121.3 . . ?
C01X C01U C01H 121.3(11) . . ?
C021 C01U C01H 121.8(11) . . ?
C021 C01U C01X 116.8(10) . . ?
C024 O01V Cd02 100.4(12) . . ?
N00F C01W H01W 118.5 . . ?
N00F C01W C021 123.0(11) . . ?
C021 C01W H01W 118.5 . . ?
C01U C01X H01X 120.2 . . ?
C01U C01X C020 119.5(12) . . ?
C020 C01X H01X 120.2 . . ?
C01S C01Y H01Y 118.9 . . ?
C01S C01Y C023 122.2(12) . . ?
C023 C01Y H01Y 118.9 . . ?
C01C C01Z H01Z 120.3 . . ?
C01L C01Z C01C 119.4(10) . . ?
C01L C01Z H01Z 120.3 . . ?
N00F C020 C01X 123.6(13) . . ?
N00F C020 H020 118.2 . . ?
C01X C020 H020 118.2 . . ?
C01U C021 H021 119.9 . . ?
C01W C021 C01U 120.3(11) . . ?
C01W C021 H021 119.9 . . ?
N00T C022 C01I 123.5(12) . . ?
N00T C022 H022 118.3 . . ?
C01I C022 H022 118.3 . . ?
N00T C023 C01Y 121.4(13) . . ?
N00T C023 H023 119.3 . . ?
C01Y C023 H023 119.3 . . ?
O01M C024 C01N 119.8(19) . . ?
O01M C024 O01V 123.2(19) . . ?
O01V C024 C01N 116.7(18) . . ?
Cd02 C025 H02A 109.5 . . ?
Cd02 C025 H02B 109.5 . . ?
Cd02 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd01 O005 C00Q O006 -13.2(15) . . . . ?
Cd01 O005 C00Q C00W 166.3(6) . . . . ?
Cd01 O006 C00Q O005 -38.9(14) 2_567 . . . ?
Cd01 O006 C00Q C00W 141.5(7) 2_567 . . . ?
Cd01 O009 C00I O00A 12.1(10) 1_554 . . . ?
Cd01 O009 C00I C00S -165.6(7) 1_554 . . . ?
Cd01 O00A C00I O009 -12.0(9) 1_554 . . . ?
Cd01 O00A C00I C00S 165.8(7) 1_554 . . . ?
Cd01 N00B C00U C013 179.3(8) 1_444 . . . ?
Cd01 N00B C010 C00O -178.6(8) 1_444 . . . ?
Cd01 N00D C011 C00X -179.8(9) . . . . ?
Cd01 N00D C012 C00M -179.7(8) . . . . ?
Cd01 C00I C00S C017 -84(3) 1_554 . . . ?
Cd01 C00I C00S C01F 92(3) 1_554 . . . ?
Cd02 O00E C00Y O00L 14.1(19) . . . . ?
Cd02 O00E C00Y C01B -164.8(7) . . . . ?
Cd02 N00F C01W C021 170.2(9) . . . . ?
Cd02 N00F C020 C01X -170.7(11) . . . . ?
Cd02 N00T C022 C01I -178.7(10) 1_665 . . . ?
Cd02 N00T C023 C01Y 178.1(11) 1_665 . . . ?
Cd02 O01V C024 O01M 7.3(18) . . . . ?
Cd02 O01V C024 C01N -166.6(8) . . . . ?
S003 C00R C014 C017 -176.7(8) . . . . ?
S003 C00R C01R C01F 177.6(8) . . . . ?
S003 C00Z C018 C01K 177.5(9) . . . . ?
S003 C00Z C01A C01J -176.8(8) . . . . ?
S004 C016 C01G C01P -176.9(8) . . . . ?
S004 C016 C01T C01Q 175.4(8) . . . . ?
S004 C01C C01D C015 179.0(8) . . . . ?
S004 C01C C01Z C01L 177.6(10) . . . . ?
O005 C00Q C00W C015 17.4(14) . . . . ?
O005 C00Q C00W C01L -160.7(10) . . . . ?
O006 C00Q C00W C015 -163.0(10) . . . . ?
O006 C00Q C00W C01L 18.9(15) . . . . ?
O007 S003 C00R C014 -164.6(8) . . . . ?
O007 S003 C00R C01R 18.9(10) . . . . ?
O007 S003 C00Z C018 -27.5(11) . . . . ?
O007 S003 C00Z C01A 151.8(9) . . . . ?
O008 S003 C00R C014 -33.6(9) . . . . ?
O008 S003 C00R C01R 149.9(8) . . . . ?
O008 S003 C00Z C018 -158.6(9) . . . . ?
O008 S003 C00Z C01A 20.8(11) . . . . ?
O009 C00I C00S C017 6.6(13) . . . . ?
O009 C00I C00S C01F -177.9(9) . . . . ?
O00A C00I C00S C017 -171.2(9) . . . . ?
O00A C00I C00S C01F 4.4(14) . . . . ?
N00B C00U C013 C00V -0.4(18) . . . . ?
O00C S004 C016 C01G -145.1(8) . . . . ?
O00C S004 C016 C01T 36.5(9) . . . . ?
O00C S004 C01C C01D 164.3(9) . . . . ?
O00C S004 C01C C01Z -16.9(11) . . . . ?
O00E C00Y C01B C01J 169.2(11) . . . . ?
O00E C00Y C01B C01K -15.3(16) . . . . ?
N00F C01W C021 C01U -0.7(19) . . . . ?
O00G S004 C016 C01G -15.1(9) . . . . ?
O00G S004 C016 C01T 166.5(8) . . . . ?
O00G S004 C01C C01D 34.1(11) . . . . ?
O00G S004 C01C C01Z -147.1(10) . . . . ?
N00H N00K C01O C00V -179.4(10) . . . . ?
C00I C00S C017 C014 174.3(10) . . . . ?
C00I C00S C01F C01R -173.2(9) . . . . ?
N00J N00P C01H C01U 178.8(10) . . . . ?
N00J C01E C01S C01I -10.3(19) . . . . ?
N00J C01E C01S C01Y 170.6(14) . . . . ?
N00K N00H C019 C00N 179.3(9) . . . . ?
O00L C00Y C01B C01J -9.7(17) . . . . ?
O00L C00Y C01B C01K 165.8(11) . . . . ?
C00M C00N C00X C011 -1.1(17) . . . . ?
C00M C00N C019 N00H -176.8(11) . . . . ?
C00N C00M C012 N00D -1.9(18) . . . . ?
C00N C00X C011 N00D 0.8(18) . . . . ?
C00O C00V C013 C00U -1.0(17) . . . . ?
C00O C00V C01O N00K -1.2(18) . . . . ?
N00P N00J C01E C01S 177.4(10) . . . . ?
N00P C01H C01U C01X -179.6(13) . . . . ?
N00P C01H C01U C021 -2.8(19) . . . . ?
C00Q C00W C015 C01D 178.9(10) . . . . ?
C00Q C00W C01L C01Z 177.6(11) . . . . ?
C00R S003 C00Z C018 87.0(10) . . . . ?
C00R S003 C00Z C01A -93.6(10) . . . . ?
C00R C014 C017 C00S 0.4(16) . . . . ?
C00S C01F C01R C00R -2.2(16) . . . . ?
C00U N00B C010 C00O -0.3(16) . . . . ?
C00V C00O C010 N00B -1.2(17) . . . . ?
C00W C015 C01D C01C 3.2(17) . . . . ?
C00W C01L C01Z C01C 4(2) . . . . ?
C00X C00N C019 N00H 1.6(17) . . . . ?
C00Y C01B C01J C01A 176.8(10) . . . . ?
C00Y C01B C01K C018 -176.1(11) . . . . ?
C00Z S003 C00R C014 80.6(9) . . . . ?
C00Z S003 C00R C01R -95.8(9) . . . . ?
C00Z C018 C01K C01B 0.8(18) . . . . ?
C00Z C01A C01J C01B -2.2(17) . . . . ?
C010 N00B C00U C013 1.1(17) . . . . ?
C010 C00O C00V C013 1.7(16) . . . . ?
C010 C00O C00V C01O -179.9(10) . . . . ?
C011 N00D C012 C00M 1.6(17) . . . . ?
C012 N00D C011 C00X -1.1(17) . . . . ?
C012 C00M C00N C00X 1.6(17) . . . . ?
C012 C00M C00N C019 -180.0(10) . . . . ?
C013 C00V C01O N00K 177.1(11) . . . . ?
C014 C00R C01R C01F 1.1(16) . . . . ?
C015 C00W C01L C01Z -0.6(19) . . . . ?
C016 S004 C01C C01D -80.0(10) . . . . ?
C016 S004 C01C C01Z 98.8(10) . . . . ?
C016 C01G C01P C01N 1.5(16) . . . . ?
C017 C00S C01F C01R 2.3(15) . . . . ?
C018 C00Z C01A C01J 2.5(18) . . . . ?
C019 N00H N00K C01O 174.8(11) . . . . ?
C019 C00N C00X C011 -179.6(10) . . . . ?
C01A C00Z C018 C01K -1.8(18) . . . . ?
C01C S004 C016 C01G 99.6(8) . . . . ?
C01C S004 C016 C01T -78.8(9) . . . . ?
C01D C01C C01Z C01L -3.6(19) . . . . ?
C01E N00J N00P C01H 137.3(13) . . . . ?
C01E C01S C01Y C023 177.4(13) . . . . ?
C01F C00S C017 C014 -1.4(15) . . . . ?
C01G C016 C01T C01Q -2.9(15) . . . . ?
C01H C01U C01X C020 176.6(12) . . . . ?
C01H C01U C021 C01W -176.6(11) . . . . ?
C01I C01S C01Y C023 -2(2) . . . . ?
C01J C01B C01K C018 -0.6(18) . . . . ?
C01K C01B C01J C01A 1.2(16) . . . . ?
C01L C00W C015 C01D -2.9(17) . . . . ?
C01N C01Q C01T C016 1.7(16) . . . . ?
C01O C00V C013 C00U -179.3(11) . . . . ?
C01P C01N C01Q C01T 1.1(16) . . . . ?
C01P C01N C024 O01M -163.8(14) . . . . ?
C01P C01N C024 O01V 10.3(16) . . . . ?
C01Q C01N C01P C01G -2.7(16) . . . . ?
C01Q C01N C024 O01M 13(2) . . . . ?
C01Q C01N C024 O01V -173.3(11) . . . . ?
C01R C00R C014 C017 -0.3(16) . . . . ?
C01S C01I C022 N00T 0(2) . . . . ?
C01S C01Y C023 N00T 1(2) . . . . ?
C01T C016 C01G C01P 1.4(15) . . . . ?
C01U C01X C020 N00F 1(2) . . . . ?
C01W N00F C020 C01X -1(2) . . . . ?
C01X C01U C021 C01W 0.3(18) . . . . ?
C01Z C01C C01D C015 0.1(18) . . . . ?
C020 N00F C01W C021 1.0(18) . . . . ?
C021 C01U C01X C020 -0.3(19) . . . . ?
C022 N00T C023 C01Y 0(2) . . . . ?
C022 C01I C01S C01E -178.0(12) . . . . ?
C022 C01I C01S C01Y 1.2(19) . . . . ?
C023 N00T C022 C01I 0(2) . . . . ?
C024 C01N C01P C01G 173.9(10) . . . . ?
C024 C01N C01Q C01T -175.3(10) . . . . ?

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