# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1585897'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         19 Report
RESPONSE: Crystals consist of large pores containing highly disordered solvent, the effects of which are also worsened by the large low symmetry unit cell, making anisotropic refinement of the carbon atoms on some phenyl rings difficult. This structure is analogous to the other structure submitted concurrently, and the parameters about the thiazolo[5,4-d]thiazole core and Cd(II) centres discussed in the corresponding publication are of a relatively good quality.
;
# Added during the CSD deposition process: Wednesday 15 November 2017 11:13 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            CdSDCTzTz
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H72 Cd4 N16 O16 S8 Se4'
_chemical_formula_weight         3111.93

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.868(3)
_cell_length_b                   19.123(4)
_cell_length_c                   26.124(5)
_cell_angle_alpha                82.02(3)
_cell_angle_beta                 87.25(3)
_cell_angle_gamma                89.73(3)
_cell_volume                     7841(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2760
_cell_measurement_theta_min      1.075
_cell_measurement_theta_max      29.213

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.626
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.3564
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109850
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.075
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.519
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.519
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.519
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             28473
_reflns_number_gt                18399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'WinGX (Farrugia 2012)'
_computing_publication_material  'WinGX (Farrugia 2012)'
_refine_special_details          
;Refined as a 2-component twin.

Notably large channels containing disordered and only partial dimethylformamide solvate molecules were accommodated in the refinement model with the use of SQUEEZE, Spek, A.L. (2015). Acta Cryst. C71, 9-19.,Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0068(5)
_refine_ls_number_reflns         28473
_refine_ls_number_parameters     1575
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1233
_refine_ls_wR_factor_ref         0.3616
_refine_ls_wR_factor_gt          0.3461
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_restrained_S_all      1.335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd4 Cd 0.85340(5) 0.06159(4) 0.38274(3) 0.0271(2) Uani 1 1 d . . . . .
Cd2 Cd 0.14750(5) 0.56234(4) 0.37196(3) 0.0302(2) Uani 1 1 d . . . . .
Cd3 Cd 0.35387(5) 0.05663(4) 0.61983(3) 0.0287(2) Uani 1 1 d . . . . .
Cd1 Cd 0.35436(5) 0.44976(4) 0.35064(3) 0.0314(2) Uani 1 1 d . . . . .
Se4 Se -0.00225(7) 0.31967(6) 0.36696(5) 0.0338(3) Uani 1 1 d . . . . .
Se3 Se -0.00338(7) 0.17953(6) 0.63294(5) 0.0381(3) Uani 1 1 d . . . . .
Se1 Se 0.50479(7) 0.69024(6) 0.36384(5) 0.0381(3) Uani 1 1 d . . . . .
Se2 Se 0.49707(8) 0.19026(6) 0.35906(6) 0.0439(3) Uani 1 1 d . . . . .
S009 S 0.8875(3) -0.0006(2) 0.93895(15) 0.0634(11) Uani 1 1 d . . . . .
S00A S 0.7847(3) 0.1398(2) 0.82694(16) 0.0655(11) Uani 1 1 d . . . . .
S00B S 0.2835(3) 0.1362(3) 0.16215(15) 0.0688(12) Uani 1 1 d . . . . .
S00C S 0.3820(3) 0.5088(3) 0.89223(17) 0.0718(12) Uani 1 1 d . . . . .
S00D S 0.3851(3) -0.0117(2) 0.07866(15) 0.0690(12) Uani 1 1 d . . . . .
S00E S 0.2143(3) 0.6374(3) 0.81203(17) 0.0753(13) Uani 1 1 d . . . . .
S00F S 0.2790(3) 0.3625(3) 0.81373(18) 0.0795(14) Uani 1 1 d . . . . .
S00G S 0.1097(4) 0.5020(3) 0.93127(18) 0.0832(14) Uani 1 1 d . . . . .
C9 C 0.3425(5) 0.4370(5) 0.5482(3) 0.0147(17) Uiso 1 1 d . . . . .
N00I N 0.3452(5) 0.0448(5) -0.2955(3) 0.0272(19) Uiso 1 1 d . . . . .
C21 C 0.8426(5) 0.0612(4) 0.5822(3) 0.0066(15) Uiso 1 1 d . . . . .
O00K O 0.0769(5) 0.4564(4) 0.3809(3) 0.0319(17) Uani 1 1 d . . . . .
O00L O -0.1098(4) 0.1855(4) 0.3731(3) 0.0321(17) Uani 1 1 d . . . . .
C7 C 0.8509(5) 0.0684(4) 1.1860(3) 0.0114(16) Uiso 1 1 d . . . . .
O00N O 0.4223(5) 0.5554(4) 0.3433(4) 0.046(2) Uani 1 1 d . . . . .
O00O O 0.0750(5) 0.0441(4) 0.6149(3) 0.0368(19) Uani 1 1 d . . . . .
N00P N 0.3481(5) 0.4376(5) 0.4368(3) 0.0282(19) Uiso 1 1 d . . . . .
N4 N 0.1461(6) 0.5709(5) 1.2837(4) 0.037(2) Uiso 1 1 d . . . . .
O00R O 0.5763(5) 0.0495(5) 0.3719(3) 0.040(2) Uani 1 1 d . . . . .
O00S O 0.2901(5) 0.5819(4) 0.3612(3) 0.0389(19) Uani 1 1 d . . . . .
N6 N 0.8530(6) 0.0701(5) 1.2974(4) 0.035(2) Uiso 1 1 d . . . . .
O00U O 0.7102(5) 0.0764(4) 0.3817(3) 0.043(2) Uani 1 1 d . . . . .
O00V O 0.2109(5) 0.4336(5) 0.3582(3) 0.042(2) Uani 1 1 d . . . . .
O00W O 0.3863(5) 0.3237(4) 0.3529(3) 0.0382(19) Uani 1 1 d . . . . .
N00X N 0.3474(6) 0.0621(5) 0.5346(4) 0.039(2) Uiso 1 1 d . . . . .
N7 N 0.8431(6) 0.0584(5) 0.4669(4) 0.038(2) Uiso 1 1 d . . . . .
O00Z O 0.2112(5) 0.0675(4) 0.6210(3) 0.0350(18) Uani 1 1 d . . . . .
O010 O 0.6131(4) 0.8204(4) 0.3765(3) 0.0359(19) Uani 1 1 d . . . . .
N011 N 0.1593(6) 0.5582(5) 0.4570(4) 0.034(2) Uiso 1 1 d . . . . .
C5 C 0.8327(7) 0.0668(5) 0.7992(4) 0.028(2) Uani 1 1 d . . . . .
O013 O 0.5090(5) 0.8968(4) 0.3832(4) 0.039(2) Uani 1 1 d . . . . .
O014 O -0.0069(5) 0.1057(4) 0.3706(3) 0.0351(18) Uani 1 1 d . . . . .
C13 C 0.3443(7) 0.4501(5) 1.1530(5) 0.032(3) Uani 1 1 d . . . . .
O016 O -0.1118(5) 0.3118(4) 0.6329(4) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.8625(6) 0.0061(6) 0.6695(4) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.8815 -0.0344 0.6566 0.036 Uiso 1 1 calc R U . . .
N018 N 0.3424(7) 0.4568(6) 1.2643(4) 0.044(3) Uiso 1 1 d . . . . .
O019 O 0.4883(5) 0.4017(4) 0.3524(4) 0.053(3) Uani 1 1 d . . . . .
O01A O -0.0091(5) 0.3921(4) 0.6295(4) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.1593(6) 0.5608(5) 0.5691(4) 0.024(2) Uani 1 1 d . . . . .
N01C N 0.1289(6) 0.5030(5) 0.8262(4) 0.038(2) Uiso 1 1 d . . . . .
C1 C 0.3430(6) 0.0642(5) 0.4222(4) 0.0185(19) Uiso 1 1 d . . . . .
C25 C 0.3447(7) 0.0485(5) -0.1813(4) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.1507(6) 0.5725(6) 1.1753(4) 0.028(2) Uani 1 1 d . . . . .
N01H N 0.8684(7) 0.0126(7) 0.8323(4) 0.051(3) Uani 1 1 d . . . . .
N01I N 0.3704(6) 0.4881(6) 0.7911(3) 0.041(3) Uani 1 1 d . . . . .
C11 C 0.1634(7) 0.5672(6) 0.7292(5) 0.033(3) Uani 1 1 d . . . . .
C14 C 0.1482(7) 0.5745(6) 1.1195(5) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.3891(7) 0.4823(6) 0.4632(5) 0.033(3) Uani 1 1 d . . . . .
H10 H 0.4217 0.5174 0.4435 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4743(7) 0.7803(6) 0.3724(5) 0.034(3) Uani 1 1 d . . . . .
C01N C 0.1347(7) 0.0855(6) 0.6204(4) 0.031(2) Uani 1 1 d . . . . .
C01O C 0.8354(6) 0.0638(5) 0.6342(4) 0.026(2) Uiso 1 1 d . . . . .
N01Q N 0.2002(7) 0.6331(6) 0.9155(5) 0.050(3) Uiso 1 1 d . . . . .
C22 C 0.7901(7) 0.1070(5) 0.5443(4) 0.032(3) Uani 1 1 d . . . . .
H22 H 0.7531 0.1389 0.5573 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3649(7) 0.4869(7) 0.6805(5) 0.041(3) Uani 1 1 d . . . . .
H8 H 0.3877 0.5250 0.6936 0.049 Uiso 1 1 calc R U . . .
C01T C 0.3336(7) 0.4297(7) 0.6075(5) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.2060(7) 0.6105(7) 1.2522(5) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.2454 0.6361 1.2673 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5269(7) 0.2841(6) 0.3555(5) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.8031(7) 0.1228(7) 0.6561(5) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.7833 0.1614 0.6343 0.048 Uiso 1 1 calc R U . . .
C01X C 0.3319(8) 0.4310(8) 0.7674(6) 0.056(4) Uani 1 1 d . . . . .
N01Y N 0.8041(7) 0.1229(7) 0.9331(4) 0.052(3) Uani 1 1 d . . . . .
C6 C 0.8445(9) 0.0698(6) 1.0216(6) 0.051(4) Uani 1 1 d . . . . .
C23 C 0.8878(7) 0.0149(6) 0.5030(5) 0.036(3) Uani 1 1 d . . . . .
H23 H 0.9235 -0.0174 0.4895 0.044 Uiso 1 1 calc R U . . .
N021 N 0.3685(7) 0.0131(6) 0.1820(4) 0.045(3) Uiso 1 1 d . . . . .
C022 C 0.1131(7) 0.5133(7) 0.5468(5) 0.038(3) Uani 1 1 d . . . . .
H022 H 0.0810 0.4798 0.5685 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8620(7) 0.0072(7) 0.7231(5) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.8815 -0.0312 0.7453 0.042 Uiso 1 1 calc R U . . .
C024 C 0.1651(8) 0.5679(7) 0.7862(5) 0.038(3) Uani 1 1 d . . . . .
C025 C 0.2977(7) 0.3902(6) 0.4716(6) 0.044(3) Uani 1 1 d . . . . .
H025 H 0.2659 0.3583 0.4567 0.052 Uiso 1 1 calc R U . . .
C026 C 0.2133(7) 0.6039(6) 0.5313(4) 0.035(3) Uani 1 1 d . . . . .
H026 H 0.2526 0.6334 0.5428 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3342(8) 0.4421(7) 0.9351(5) 0.045(3) Uiso 1 1 d . . . . .
C028 C 0.0310(7) 0.2258(6) 0.3638(5) 0.031(2) Uani 1 1 d . . . . .
C029 C 0.7929(8) 0.1050(6) 0.4943(5) 0.039(3) Uani 1 1 d . . . . .
H029 H 0.7590 0.1370 0.4746 0.047 Uiso 1 1 calc R U . . .
C02A C 0.1124(7) 0.3416(5) 0.3639(4) 0.026(2) Uani 1 1 d . . . . .
C02C C 0.1978(7) 0.6245(7) 0.6961(5) 0.040(3) Uani 1 1 d . . . . .
H02C H 0.2200 0.6636 0.7083 0.048 Uiso 1 1 calc R U . . .
C02D C 0.3643(7) 0.0144(7) 0.3435(5) 0.038(3) Uani 1 1 d . . . . .
H02D H 0.3868 -0.0240 0.3642 0.046 Uiso 1 1 calc R U . . .
C02E C 0.3297(7) 0.4293(7) 0.7126(6) 0.044(3) Uani 1 1 d . . . . .
C18 C 0.1594(7) 0.5706(6) 0.9509(6) 0.048(4) Uani 1 1 d . . . . .
C02G C 0.8004(8) 0.1248(6) 0.7081(5) 0.041(3) Uani 1 1 d . . . . .
H02G H 0.7779 0.1642 0.7210 0.050 Uiso 1 1 calc R U . . .
C02H C 0.3896(6) 0.6699(7) 0.3589(5) 0.036(3) Uani 1 1 d . . . . .
C02I C 0.2901(8) 0.3854(6) 0.5220(5) 0.039(3) Uani 1 1 d . . . . .
H02I H 0.2544 0.3522 0.5413 0.047 Uiso 1 1 calc R U . . .
C02J C 0.3319(7) 0.0726(6) 0.2610(4) 0.031(2) Uani 1 1 d . . . . .
C02L C 0.3644(8) 0.4843(7) 0.6297(5) 0.043(3) Uani 1 1 d . . . . .
H02L H 0.3867 0.5229 0.6076 0.051 Uiso 1 1 calc R U . . .
C02M C 0.3031(7) 0.1301(8) 0.2819(5) 0.044(3) Uani 1 1 d . . . . .
H02M H 0.2816 0.1687 0.2609 0.053 Uiso 1 1 calc R U . . .
C02N C 0.1358(7) 0.4153(6) 0.3688(4) 0.029(2) Uani 1 1 d . . . . .
C02O C 0.1639(6) 0.5608(7) 0.6256(5) 0.034(3) Uani 1 1 d . . . . .
C02P C 0.2920(7) 0.1159(5) 0.4515(4) 0.029(2) Uani 1 1 d . . . . .
H02P H 0.2584 0.1499 0.4335 0.035 Uiso 1 1 calc R U . . .
C02Q C 0.4625(7) 0.3402(6) 0.3555(5) 0.037(3) Uani 1 1 d . . . . .
C02R C -0.0326(7) 0.1695(7) 0.3680(5) 0.036(3) Uani 1 1 d . . . . .
C02S C 0.9137(7) 0.0401(6) 1.2153(5) 0.037(3) Uani 1 1 d . . . . .
H02S H 0.9610 0.0220 1.1993 0.044 Uiso 1 1 calc R U . . .
C02T C 0.2959(7) 0.1120(6) 0.5020(5) 0.036(3) Uani 1 1 d . . . . .
H02T H 0.2632 0.1437 0.5183 0.043 Uiso 1 1 calc R U . . .
C02U C 0.1120(7) 0.5127(7) 0.4953(5) 0.038(3) Uani 1 1 d . . . . .
H02U H 0.0772 0.4797 0.4839 0.045 Uiso 1 1 calc R U . . .
N3 N 0.2927(9) 0.3775(7) 0.9132(6) 0.067(4) Uiso 1 1 d . . . . .
C02W C 0.3385(8) 0.4484(7) 1.0995(5) 0.043(3) Uani 1 1 d . . . . .
C02X C 0.8310(8) 0.0682(8) 0.7426(4) 0.045(3) Uani 1 1 d . . . . .
C02Y C 0.1635(7) 0.2858(5) 0.3595(5) 0.035(3) Uani 1 1 d . . . . .
H02Y H 0.2219 0.2891 0.3555 0.042 Uiso 1 1 calc R U . . .
C02Z C 0.6357(7) 0.0940(6) 0.3732(5) 0.033(3) Uani 1 1 d . . . . .
C030 C 0.1330(8) 0.5056(6) 0.6595(5) 0.037(3) Uani 1 1 d . . . . .
H030 H 0.1103 0.4667 0.6473 0.045 Uiso 1 1 calc R U . . .
C031 C 0.3902(8) 0.0202(6) 0.5064(5) 0.037(3) Uani 1 1 d . . . . .
H031 H 0.4246 -0.0134 0.5241 0.044 Uiso 1 1 calc R U . . .
C032 C 0.2094(8) 0.6134(7) 1.1993(5) 0.044(3) Uani 1 1 d . . . . .
H032 H 0.2494 0.6416 1.1791 0.052 Uiso 1 1 calc R U . . .
C033 C 0.3392(10) 0.0522(9) -0.0196(6) 0.059(4) Uani 1 1 d . . . . .
C034 C 0.1965(7) 0.6188(7) 0.6418(5) 0.039(3) Uani 1 1 d . . . . .
H034 H 0.2183 0.6553 0.6175 0.047 Uiso 1 1 calc R U . . .
C035 C 0.3362(7) 0.0691(6) 0.3678(4) 0.033(2) Uani 1 1 d . . . . .
C036 C 0.2983(7) 0.3698(7) 0.6938(6) 0.048(3) Uani 1 1 d . . . . .
H036 H 0.2780 0.3302 0.7155 0.058 Uiso 1 1 calc R U . . .
C037 C 0.0310(8) 0.2756(6) 0.6309(5) 0.037(3) Uani 1 1 d . . . . .
C038 C 0.3664(7) 0.6003(6) 0.3542(5) 0.035(3) Uani 1 1 d . . . . .
C039 C 0.0903(8) 0.5375(7) 1.2086(5) 0.046(3) Uani 1 1 d . . . . .
H039 H 0.0480 0.5133 1.1950 0.055 Uiso 1 1 calc R U . . .
C03A C 0.3889(7) 0.0212(6) 0.4518(5) 0.038(3) Uani 1 1 d . . . . .
H03A H 0.4229 -0.0107 0.4366 0.046 Uiso 1 1 calc R U . . .
C03B C 0.4005(8) 0.0114(7) -0.2090(5) 0.047(3) Uani 1 1 d . . . . .
H03B H 0.4413 -0.0154 -0.1909 0.057 Uiso 1 1 calc R U . . .
C03C C 0.8872(7) 0.0125(6) 0.5548(5) 0.035(3) Uani 1 1 d . . . . .
H03C H 0.9176 -0.0230 0.5736 0.042 Uiso 1 1 calc R U . . .
C03D C 0.3552(7) 0.0342(7) 0.1285(4) 0.037(3) Uani 1 1 d . . . . .
C03E C 0.3060(7) 0.1306(7) 0.3348(5) 0.042(3) Uani 1 1 d . . . . .
H03E H 0.2887 0.1705 0.3492 0.050 Uiso 1 1 calc R U . . .
C03F C 0.8822(9) 0.0153(7) 1.0535(6) 0.055(4) Uani 1 1 d . . . . .
H03F H 0.9053 -0.0233 1.0399 0.066 Uiso 1 1 calc R U . . .
C03H C 0.0900(7) 0.5367(6) 1.2607(4) 0.034(3) Uani 1 1 d . . . . .
H03H H 0.0482 0.5109 1.2811 0.041 Uiso 1 1 calc R U . . .
C03J C 0.7910(8) 0.1035(7) 1.2649(5) 0.043(3) Uani 1 1 d . . . . .
H03J H 0.7470 0.1250 1.2816 0.051 Uiso 1 1 calc R U . . .
C03K C 0.9094(6) 0.0376(6) 1.2687(5) 0.036(3) Uani 1 1 d . . . . .
H03K H 0.9500 0.0104 1.2867 0.043 Uiso 1 1 calc R U . . .
C03L C 0.3306(8) 0.0657(7) 0.2052(5) 0.047(3) Uani 1 1 d . . . . .
C03M C 0.1099(6) 0.1579(6) 0.6275(5) 0.036(3) Uani 1 1 d . . . . .
C03N C -0.0333(7) 0.3310(6) 0.6313(5) 0.038(3) Uani 1 1 d . . . . .
C03O C 0.1170(7) 0.2202(6) 0.3615(5) 0.034(3) Uani 1 1 d . . . . .
H03O H 0.1441 0.1770 0.3613 0.041 Uiso 1 1 calc R U . . .
C03P C 0.1630(8) 0.2174(6) 0.6260(6) 0.046(3) Uani 1 1 d . . . . .
H03P H 0.2216 0.2158 0.6236 0.056 Uiso 1 1 calc R U . . .
C03Q C 0.3939(9) 0.4950(7) 1.2290(5) 0.047(3) Uani 1 1 d . . . . .
H03Q H 0.4329 0.5238 1.2416 0.057 Uiso 1 1 calc R U . . .
C03R C 0.3626(7) 0.0104(6) 0.2917(5) 0.036(3) Uani 1 1 d . . . . .
H03R H 0.3801 -0.0295 0.2775 0.044 Uiso 1 1 calc R U . . .
C03S C 0.1353(8) 0.5071(6) 0.7134(5) 0.040(3) Uani 1 1 d . . . . .
H03S H 0.1182 0.4684 0.7371 0.048 Uiso 1 1 calc R U . . .
C03T C 0.6600(8) 0.2268(6) 0.3680(5) 0.043(3) Uani 1 1 d . . . . .
H03T H 0.7173 0.2250 0.3740 0.052 Uiso 1 1 calc R U . . .
C03U C 0.3433(7) 0.7277(6) 0.3630(5) 0.035(3) Uani 1 1 d . . . . .
H03U H 0.2850 0.7274 0.3611 0.042 Uiso 1 1 calc R U . . .
C03V C 0.2858(8) 0.4135(9) 1.1898(5) 0.055(4) Uani 1 1 d . . . . .
H03V H 0.2441 0.3863 1.1782 0.066 Uiso 1 1 calc R U . . .
C03W C 0.8614(9) 0.0374(7) 0.8781(5) 0.048(3) Uiso 1 1 d . . . . .
C03X C 0.2818(9) 0.0849(8) -0.2148(5) 0.048(3) Uani 1 1 d . . . . .
H03X H 0.2411 0.1127 -0.2008 0.058 Uiso 1 1 calc R U . . .
C03Y C 0.3879(7) 0.7903(7) 0.3705(6) 0.044(3) Uani 1 1 d . . . . .
H03Y H 0.3616 0.8331 0.3738 0.053 Uiso 1 1 calc R U . . .
C03Z C 0.4000(8) 0.0111(9) -0.2628(5) 0.056(4) Uani 1 1 d . . . . .
H03Z H 0.4420 -0.0151 -0.2774 0.068 Uiso 1 1 calc R U . . .
N1 N 0.3008(8) 0.1101(9) 0.0599(5) 0.071(4) Uani 1 1 d . . . . .
C041 C 0.3952(9) 0.4961(7) 1.1780(5) 0.049(3) Uani 1 1 d . . . . .
H041 H 0.4307 0.5282 1.1574 0.058 Uiso 1 1 calc R U . . .
C043 C 0.3875(8) 0.4811(6) 0.5181(5) 0.043(3) Uani 1 1 d . . . . .
H043 H 0.4203 0.5133 0.5319 0.052 Uiso 1 1 calc R U . . .
C044 C 0.3000(7) 0.3743(6) 0.6406(5) 0.035(3) Uani 1 1 d . . . . .
H044 H 0.2766 0.3373 0.6264 0.042 Uiso 1 1 calc R U . . .
C045 C 0.7876(8) 0.1080(7) 1.2141(5) 0.048(3) Uani 1 1 d . . . . .
H045 H 0.7467 0.1353 1.1965 0.057 Uiso 1 1 calc R U . . .
C046 C 0.8451(8) 0.0682(7) 0.9698(6) 0.054(4) Uani 1 1 d . . . . .
C047 C 0.3810(10) -0.0012(9) -0.0947(5) 0.058(4) Uani 1 1 d . . . . .
H047 H 0.4098 -0.0369 -0.1090 0.070 Uiso 1 1 calc R U . . .
C048 C 0.2087(8) 0.6028(6) 0.4794(6) 0.044(3) Uani 1 1 d . . . . .
H048 H 0.2420 0.6351 0.4574 0.052 Uiso 1 1 calc R U . . .
C049 C 0.6129(7) 0.2909(6) 0.3589(6) 0.045(3) Uani 1 1 d . . . . .
H049 H 0.6389 0.3349 0.3555 0.054 Uiso 1 1 calc R U . . .
C04A C 0.1134(7) 0.2820(6) 0.6284(5) 0.040(3) Uani 1 1 d . . . . .
H04A H 0.1393 0.3255 0.6283 0.048 Uiso 1 1 calc R U . . .
C04B C 0.1552(9) 0.5738(9) 1.0077(7) 0.065(4) Uani 1 1 d . . . . .
C04D C 0.3390(9) 0.0561(6) 0.0333(6) 0.051(4) Uani 1 1 d . . . . .
C04E C 0.6108(7) 0.1682(6) 0.3668(5) 0.040(3) Uani 1 1 d . . . . .
C04F C 0.8847(9) 0.0196(7) 1.1069(5) 0.051(4) Uani 1 1 d . . . . .
H04F H 0.9112 -0.0161 1.1282 0.061 Uiso 1 1 calc R U . . .
C04G C 0.8178(10) 0.1026(9) 0.8822(6) 0.065(4) Uani 1 1 d . . . . .
C04H C 0.3386(8) 0.0491(10) -0.1252(5) 0.059(4) Uani 1 1 d . . . . .
C04I C 0.1917(11) 0.6300(8) 1.0292(6) 0.062(4) Uani 1 1 d . . . . .
H04I H 0.2196 0.6662 1.0075 0.074 Uiso 1 1 calc R U . . .
C04J C 0.8060(10) 0.1274(8) 1.0438(5) 0.056(4) Uani 1 1 d . . . . .
H04J H 0.7789 0.1634 1.0232 0.068 Uiso 1 1 calc R U . . .
C04K C 0.3142(8) 0.0924(9) 0.1119(7) 0.064(5) Uani 1 1 d . . . . .
C04L C 0.2885(9) 0.4169(8) 1.2440(6) 0.054(4) Uani 1 1 d . . . . .
H04L H 0.2502 0.3896 1.2663 0.065 Uiso 1 1 calc R U . . .
C04M C 0.1843(10) 0.6017(9) 0.8689(7) 0.065(4) Uani 1 1 d . . . . .
C04N C 0.2822(9) 0.0784(8) -0.2666(6) 0.059(4) Uani 1 1 d . . . . .
H04N H 0.2367 0.0979 -0.2846 0.071 Uiso 1 1 calc R U . . .
C04O C 0.8103(10) 0.1282(7) 1.0972(5) 0.056(4) Uani 1 1 d . . . . .
H04O H 0.7862 0.1658 1.1117 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3530(8) 0.4672(7) 0.8446(6) 0.047(3) Uani 1 1 d . . . . .
C04Q C 0.3799(14) 0.4926(11) 1.0123(7) 0.089(6) Uani 1 1 d . . . . .
C04S C 0.1164(13) 0.5184(9) 1.0455(6) 0.082(6) Uani 1 1 d . . . . .
H04S H 0.0948 0.4787 1.0337 0.098 Uiso 1 1 calc R U . . .
C04W C 0.2980(15) 0.1071(13) -0.0488(8) 0.110(8) Uani 1 1 d . . . . .
H04W H 0.2730 0.1447 -0.0348 0.132 Uiso 1 1 calc R U . . .
C04X C 0.3807(10) 0.0014(9) -0.0393(7) 0.068(5) Uani 1 1 d . . . . .
H04X H 0.4096 -0.0324 -0.0179 0.082 Uiso 1 1 calc R U . . .
C04Y C 0.1107(14) 0.5223(10) 1.0950(9) 0.100(7) Uani 1 1 d . . . . .
H04Y H 0.0791 0.4877 1.1159 0.119 Uiso 1 1 calc R U . . .
C050 C 0.3820(10) 0.4993(10) 1.0664(6) 0.070(5) Uani 1 1 d . . . . .
C052 C 0.8482(12) 0.0761(9) 1.1287(5) 0.073(5) Uani 1 1 d . . . . .
C053 C 0.5354(8) 0.8356(7) 0.3781(5) 0.043(3) Uani 1 1 d . . . . .
C19 C 0.1387(11) 0.5392(11) 0.8699(7) 0.078(5) Uani 1 1 d . . . . .
C056 C 0.1859(10) 0.6316(8) 1.0843(5) 0.060(4) Uani 1 1 d . . . . .
H056 H 0.2070 0.6705 1.0974 0.072 Uiso 1 1 calc R U . . .
C05F C 0.2981(12) 0.0997(12) -0.1047(6) 0.091(7) Uani 1 1 d . . . . .
H05F H 0.2681 0.1325 -0.1263 0.109 Uiso 1 1 calc R U . . .
C05G C 0.3094(9) 0.4001(10) 0.8638(6) 0.062(4) Uani 1 1 d . . . . .
C05J C 0.2949(14) 0.3997(11) 1.0765(6) 0.097(8) Uani 1 1 d . . . . .
H05J H 0.2616 0.3627 1.0931 0.117 Uiso 1 1 calc R U . . .
C05N C 0.3172(16) 0.4241(19) 1.0031(13) 0.22(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd4 N7 2.190(10) . ?
Cd4 N6 2.212(10) 1_554 ?
Cd4 O00U 2.289(8) . ?
Cd4 O00O 2.309(8) 2_656 ?
Cd4 O014 2.367(8) 1_655 ?
Cd4 O00L 2.420(7) 1_655 ?
Cd4 C02R 2.724(12) 1_655 ?
Cd2 N011 2.228(10) . ?
Cd2 N4 2.289(10) 1_554 ?
Cd2 O00S 2.293(8) . ?
Cd2 O00K 2.297(7) . ?
Cd2 O01A 2.358(8) 2_566 ?
Cd2 O016 2.457(8) 2_566 ?
Cd2 C03N 2.717(10) 2_566 ?
Cd3 N00I 2.189(9) 1_556 ?
Cd3 N00X 2.222(10) . ?
Cd3 O00Z 2.272(7) . ?
Cd3 O00R 2.297(8) 2_656 ?
Cd3 O013 2.348(8) 2_666 ?
Cd3 O010 2.427(8) 2_666 ?
Cd3 C053 2.722(14) 2_666 ?
Cd1 N00P 2.228(9) . ?
Cd1 N018 2.257(11) 1_554 ?
Cd1 O00N 2.275(9) . ?
Cd1 O00V 2.294(8) . ?
Cd1 O019 2.312(8) . ?
Cd1 O00W 2.455(8) . ?
Cd1 C02Q 2.695(10) . ?
Se4 C02A 1.864(11) . ?
Se4 C028 1.880(10) . ?
Se3 C03M 1.846(10) . ?
Se3 C037 1.913(12) . ?
Se1 C24 1.827(12) . ?
Se1 C02H 1.885(10) . ?
Se2 C26 1.846(12) . ?
Se2 C04E 1.865(11) . ?
S009 C03W 1.722(14) . ?
S009 C046 1.751(13) . ?
S00A C04G 1.626(14) . ?
S00A C5 1.809(11) . ?
S00B C04K 1.705(15) . ?
S00B C03L 1.815(16) . ?
S00C C20 1.650(14) . ?
S00C C17 1.727(14) . ?
S00D C03D 1.716(12) . ?
S00D C04D 1.808(14) . ?
S00E C04M 1.597(18) . ?
S00E C024 1.771(12) . ?
S00F C05G 1.669(15) . ?
S00F C01X 1.832(19) . ?
S00G C18 1.686(14) . ?
S00G C19 1.705(17) . ?
C9 C043 1.269(15) . ?
C9 C01T 1.534(14) . ?
C9 C02I 1.545(15) . ?
N00I C03Z 1.347(16) . ?
N00I C04N 1.428(17) . ?
N00I Cd3 2.189(9) 1_554 ?
C21 C01O 1.365(13) . ?
C21 C03C 1.418(13) . ?
C21 C22 1.508(13) . ?
O00K C02N 1.274(13) . ?
O00L C02R 1.266(14) . ?
O00L Cd4 2.420(7) 1_455 ?
C7 C02S 1.351(14) . ?
C7 C045 1.481(14) . ?
C7 C052 1.487(14) . ?
O00N C038 1.281(13) . ?
O00O C01N 1.263(14) . ?
O00O Cd4 2.309(8) 2_656 ?
N00P C10 1.357(14) . ?
N00P C025 1.411(14) . ?
N4 C03H 1.322(15) . ?
N4 C16 1.385(16) . ?
N4 Cd2 2.289(10) 1_556 ?
O00R C02Z 1.278(14) . ?
O00R Cd3 2.297(8) 2_656 ?
O00S C038 1.260(13) . ?
N6 C03K 1.345(15) . ?
N6 C03J 1.422(15) . ?
N6 Cd4 2.212(10) 1_556 ?
O00U C02Z 1.250(13) . ?
O00V C02N 1.251(13) . ?
O00W C02Q 1.259(13) . ?
N00X C031 1.325(15) . ?
N00X C02T 1.462(14) . ?
N7 C23 1.388(14) . ?
N7 C029 1.432(15) . ?
O00Z C01N 1.261(13) . ?
O010 C053 1.264(14) . ?
O010 Cd3 2.427(8) 2_666 ?
N011 C048 1.369(15) . ?
N011 C02U 1.418(16) . ?
C5 N01H 1.390(15) . ?
C5 C02X 1.477(15) . ?
O013 C053 1.263(14) . ?
O013 Cd3 2.348(8) 2_666 ?
O014 C02R 1.278(14) . ?
O014 Cd4 2.367(8) 1_455 ?
C13 C02W 1.409(18) . ?
C13 C03V 1.418(17) . ?
C13 C041 1.437(18) . ?
O016 C03N 1.298(14) . ?
O016 Cd2 2.457(8) 2_566 ?
C3 C4 1.403(16) . ?
C3 C01O 1.417(14) . ?
C3 H3 0.9300 . ?
N018 C04L 1.327(17) . ?
N018 C03Q 1.342(17) . ?
N018 Cd1 2.257(11) 1_556 ?
O019 C02Q 1.239(14) . ?
O01A C03N 1.226(14) . ?
O01A Cd2 2.358(8) 2_566 ?
C12 C022 1.378(16) . ?
C12 C026 1.445(15) . ?
C12 C02O 1.481(16) . ?
N01C C19 1.43(2) . ?
N01C C024 1.598(16) . ?
C1 C03A 1.294(15) . ?
C1 C035 1.421(15) . ?
C1 C02P 1.536(13) . ?
C25 C03B 1.372(16) . ?
C25 C04H 1.467(16) . ?
C25 C03X 1.468(16) . ?
C15 C039 1.373(16) . ?
C15 C032 1.439(17) . ?
C15 C14 1.457(17) . ?
N01H C03W 1.348(17) . ?
N01I C20 1.415(17) . ?
N01I C01X 1.476(16) . ?
C11 C03S 1.358(16) . ?
C11 C02C 1.393(17) . ?
C11 C024 1.494(16) . ?
C14 C04Y 1.41(2) . ?
C14 C056 1.438(17) . ?
C10 C043 1.429(18) . ?
C10 H10 0.9300 . ?
C24 C03Y 1.385(16) . ?
C24 C053 1.466(19) . ?
C01N C03M 1.472(15) . ?
C01O C2 1.417(16) . ?
N01Q C04M 1.47(2) . ?
N01Q C18 1.530(17) . ?
C22 C029 1.311(17) . ?
C22 H22 0.9300 . ?
C8 C02L 1.335(17) . ?
C8 C02E 1.391(19) . ?
C8 H8 0.9300 . ?
C01T C044 1.364(16) . ?
C01T C02L 1.366(18) . ?
C16 C032 1.374(18) . ?
C16 H16 0.9300 . ?
C26 C049 1.381(16) . ?
C26 C02Q 1.478(14) . ?
C2 C02G 1.362(17) . ?
C2 H2 0.9300 . ?
C01X C02E 1.440(19) . ?
N01Y C04G 1.442(19) . ?
N01Y C046 1.49(2) . ?
C6 C046 1.36(2) . ?
C6 C03F 1.393(19) . ?
C6 C04J 1.434(19) . ?
C23 C03C 1.346(17) . ?
C23 H23 0.9300 . ?
N021 C03L 1.366(17) . ?
N021 C03D 1.427(16) . ?
C022 C02U 1.349(17) . ?
C022 H022 0.9300 . ?
C4 C02X 1.414(18) . ?
C4 H4 0.9300 . ?
C025 C02I 1.308(18) . ?
C025 H025 0.9300 . ?
C026 C048 1.365(18) . ?
C026 H026 0.9300 . ?
C17 N3 1.589(19) . ?
C17 C05N 1.77(4) . ?
C028 C03O 1.368(15) . ?
C028 C02R 1.469(17) . ?
C029 H029 0.9300 . ?
C02A C02Y 1.351(14) . ?
C02A C02N 1.484(15) . ?
C02C C034 1.440(16) . ?
C02C H02C 0.9300 . ?
C02D C035 1.359(17) . ?
C02D C03R 1.368(17) . ?
C02D H02D 0.9300 . ?
C02E C036 1.404(18) . ?
C18 C04B 1.49(2) . ?
C02G C02X 1.408(18) . ?
C02G H02G 0.9300 . ?
C02H C03U 1.338(16) . ?
C02H C038 1.407(17) . ?
C02I H02I 0.9300 . ?
C02J C02M 1.362(17) . ?
C02J C03R 1.436(16) . ?
C02J C03L 1.483(16) . ?
C02L H02L 0.9300 . ?
C02M C03E 1.385(18) . ?
C02M H02M 0.9300 . ?
C02O C034 1.353(17) . ?
C02O C030 1.358(17) . ?
C02P C02T 1.315(16) . ?
C02P H02P 0.9300 . ?
C02R Cd4 2.724(12) 1_455 ?
C02S C03K 1.387(17) . ?
C02S H02S 0.9300 . ?
C02T H02T 0.9300 . ?
C02U H02U 0.9300 . ?
N3 C05G 1.32(2) . ?
C02W C050 1.374(19) . ?
C02W C05J 1.38(2) . ?
C02Y C03O 1.451(16) . ?
C02Y H02Y 0.9300 . ?
C02Z C04E 1.460(16) . ?
C030 C03S 1.413(17) . ?
C030 H030 0.9300 . ?
C031 C03A 1.426(17) . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 C04X 1.32(2) . ?
C033 C04W 1.39(3) . ?
C033 C04D 1.39(2) . ?
C034 H034 0.9300 . ?
C035 C03E 1.452(17) . ?
C036 C044 1.378(19) . ?
C036 H036 0.9300 . ?
C037 C04A 1.311(16) . ?
C037 C03N 1.468(16) . ?
C039 C03H 1.357(18) . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03B C03Z 1.408(18) . ?
C03B H03B 0.9300 . ?
C03C H03C 0.9300 . ?
C03D C04K 1.32(2) . ?
C03E H03E 0.9300 . ?
C03F C04F 1.41(2) . ?
C03F H03F 0.9300 . ?
C03H H03H 0.9300 . ?
C03J C045 1.321(18) . ?
C03J H03J 0.9300 . ?
C03K H03K 0.9300 . ?
C03M C03P 1.412(17) . ?
C03N Cd2 2.717(10) 2_566 ?
C03O H03O 0.9300 . ?
C03P C04A 1.469(16) . ?
C03P H03P 0.9300 . ?
C03Q C041 1.330(18) . ?
C03Q H03Q 0.9300 . ?
C03R H03R 0.9300 . ?
C03S H03S 0.9300 . ?
C03T C04E 1.374(17) . ?
C03T C049 1.429(15) . ?
C03T H03T 0.9300 . ?
C03U C03Y 1.434(17) . ?
C03U H03U 0.9300 . ?
C03V C04L 1.430(19) . ?
C03V H03V 0.9300 . ?
C03W C04G 1.44(2) . ?
C03X C04N 1.375(19) . ?
C03X H03X 0.9300 . ?
C03Y H03Y 0.9300 . ?
C03Z H03Z 0.9300 . ?
N1 C04K 1.38(2) . ?
N1 C04D 1.44(2) . ?
C041 H041 0.9300 . ?
C043 H043 0.9300 . ?
C044 H044 0.9300 . ?
C045 H045 0.9300 . ?
C047 C04H 1.36(2) . ?
C047 C04X 1.45(2) . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C049 H049 0.9300 . ?
C04A H04A 0.9300 . ?
C04B C04I 1.42(2) . ?
C04B C04S 1.46(2) . ?
C04F C052 1.40(2) . ?
C04F H04F 0.9300 . ?
C04H C05F 1.32(2) . ?
C04I C056 1.444(19) . ?
C04I H04I 0.9300 . ?
C04J C04O 1.403(19) . ?
C04J H04J 0.9300 . ?
C04L H04L 0.9300 . ?
C04M C19 1.40(2) . ?
C04N H04N 0.9300 . ?
C04O C052 1.36(2) . ?
C04O H04O 0.9300 . ?
C20 C05G 1.47(2) . ?
C04Q C050 1.44(2) . ?
C04Q C05N 1.70(4) . ?
C04S C04Y 1.31(3) . ?
C04S H04S 0.9300 . ?
C04W C05F 1.49(2) . ?
C04W H04W 0.9300 . ?
C04X H04X 0.9300 . ?
C04Y H04Y 0.9300 . ?
C053 Cd3 2.722(14) 2_666 ?
C056 H056 0.9300 . ?
C05F H05F 0.9300 . ?
C05J C05N 1.92(4) . ?
C05J H05J 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
N7 Cd4 N6 174.8(4) . 1_554 ?
N7 Cd4 O00U 88.3(3) . . ?
N6 Cd4 O00U 86.9(3) 1_554 . ?
N7 Cd4 O00O 94.8(3) . 2_656 ?
N6 Cd4 O00O 89.7(3) 1_554 2_656 ?
O00U Cd4 O00O 126.3(3) . 2_656 ?
N7 Cd4 O014 96.8(3) . 1_655 ?
N6 Cd4 O014 86.4(3) 1_554 1_655 ?
O00U Cd4 O014 151.9(3) . 1_655 ?
O00O Cd4 O014 80.9(3) 2_656 1_655 ?
N7 Cd4 O00L 90.1(3) . 1_655 ?
N6 Cd4 O00L 88.5(3) 1_554 1_655 ?
O00U Cd4 O00L 96.9(3) . 1_655 ?
O00O Cd4 O00L 136.6(3) 2_656 1_655 ?
O014 Cd4 O00L 55.7(2) 1_655 1_655 ?
N7 Cd4 C02R 94.3(4) . 1_655 ?
N6 Cd4 C02R 86.7(4) 1_554 1_655 ?
O00U Cd4 C02R 124.3(3) . 1_655 ?
O00O Cd4 C02R 108.9(3) 2_656 1_655 ?
O014 Cd4 C02R 28.0(3) 1_655 1_655 ?
O00L Cd4 C02R 27.7(3) 1_655 1_655 ?
N011 Cd2 N4 175.3(4) . 1_554 ?
N011 Cd2 O00S 88.6(3) . . ?
N4 Cd2 O00S 86.9(3) 1_554 . ?
N011 Cd2 O00K 93.1(3) . . ?
N4 Cd2 O00K 90.7(3) 1_554 . ?
O00S Cd2 O00K 128.1(3) . . ?
N011 Cd2 O01A 95.8(3) . 2_566 ?
N4 Cd2 O01A 87.5(3) 1_554 2_566 ?
O00S Cd2 O01A 149.1(3) . 2_566 ?
O00K Cd2 O01A 82.4(3) . 2_566 ?
N011 Cd2 O016 88.9(3) . 2_566 ?
N4 Cd2 O016 90.1(3) 1_554 2_566 ?
O00S Cd2 O016 94.4(3) . 2_566 ?
O00K Cd2 O016 137.5(3) . 2_566 ?
O01A Cd2 O016 55.2(3) 2_566 2_566 ?
N011 Cd2 C03N 92.4(4) . 2_566 ?
N4 Cd2 C03N 89.0(4) 1_554 2_566 ?
O00S Cd2 C03N 122.7(3) . 2_566 ?
O00K Cd2 C03N 109.1(3) . 2_566 ?
O01A Cd2 C03N 26.8(3) 2_566 2_566 ?
O016 Cd2 C03N 28.5(3) 2_566 2_566 ?
N00I Cd3 N00X 173.0(4) 1_556 . ?
N00I Cd3 O00Z 88.2(3) 1_556 . ?
N00X Cd3 O00Z 85.9(3) . . ?
N00I Cd3 O00R 86.9(3) 1_556 2_656 ?
N00X Cd3 O00R 93.3(3) . 2_656 ?
O00Z Cd3 O00R 124.1(3) . 2_656 ?
N00I Cd3 O013 91.9(3) 1_556 2_666 ?
N00X Cd3 O013 95.0(3) . 2_666 ?
O00Z Cd3 O013 152.6(3) . 2_666 ?
O00R Cd3 O013 83.2(3) 2_656 2_666 ?
N00I Cd3 O010 85.9(3) 1_556 2_666 ?
N00X Cd3 O010 98.5(3) . 2_666 ?
O00Z Cd3 O010 97.5(3) . 2_666 ?
O00R Cd3 O010 137.5(3) 2_656 2_666 ?
O013 Cd3 O010 55.2(3) 2_666 2_666 ?
N00I Cd3 C053 87.8(4) 1_556 2_666 ?
N00X Cd3 C053 98.6(4) . 2_666 ?
O00Z Cd3 C053 125.2(3) . 2_666 ?
O00R Cd3 C053 110.2(3) 2_656 2_666 ?
O013 Cd3 C053 27.6(3) 2_666 2_666 ?
O010 Cd3 C053 27.7(3) 2_666 2_666 ?
N00P Cd1 N018 172.2(4) . 1_554 ?
N00P Cd1 O00N 92.9(3) . . ?
N018 Cd1 O00N 92.8(4) 1_554 . ?
N00P Cd1 O00V 85.6(3) . . ?
N018 Cd1 O00V 86.8(4) 1_554 . ?
O00N Cd1 O00V 125.7(3) . . ?
N00P Cd1 O019 89.5(4) . . ?
N018 Cd1 O019 96.3(4) 1_554 . ?
O00N Cd1 O019 85.0(3) . . ?
O00V Cd1 O019 149.1(3) . . ?
N00P Cd1 O00W 90.6(3) . . ?
N018 Cd1 O00W 88.5(3) 1_554 . ?
O00N Cd1 O00W 139.8(3) . . ?
O00V Cd1 O00W 94.5(3) . . ?
O019 Cd1 O00W 55.0(3) . . ?
N00P Cd1 C02Q 88.8(4) . . ?
N018 Cd1 C02Q 94.0(4) 1_554 . ?
O00N Cd1 C02Q 112.2(3) . . ?
O00V Cd1 C02Q 122.0(3) . . ?
O019 Cd1 C02Q 27.3(3) . . ?
O00W Cd1 C02Q 27.8(3) . . ?
C02A Se4 C028 86.6(4) . . ?
C03M Se3 C037 86.7(5) . . ?
C24 Se1 C02H 88.1(5) . . ?
C26 Se2 C04E 87.6(5) . . ?
C03W S009 C046 94.2(8) . . ?
C04G S00A C5 86.8(7) . . ?
C04K S00B C03L 88.0(7) . . ?
C20 S00C C17 88.1(7) . . ?
C03D S00D C04D 89.8(7) . . ?
C04M S00E C024 89.3(8) . . ?
C05G S00F C01X 91.6(8) . . ?
C18 S00G C19 86.2(9) . . ?
C043 C9 C01T 127.5(10) . . ?
C043 C9 C02I 115.9(10) . . ?
C01T C9 C02I 116.6(9) . . ?
C03Z N00I C04N 109.1(11) . . ?
C03Z N00I Cd3 127.0(8) . 1_554 ?
C04N N00I Cd3 123.6(8) . 1_554 ?
C01O C21 C03C 129.4(8) . . ?
C01O C21 C22 122.2(8) . . ?
C03C C21 C22 107.8(8) . . ?
C02N O00K Cd2 101.0(6) . . ?
C02R O00L Cd4 89.6(7) . 1_455 ?
C02S C7 C045 114.1(10) . . ?
C02S C7 C052 127.1(11) . . ?
C045 C7 C052 117.5(10) . . ?
C038 O00N Cd1 105.9(7) . . ?
C01N O00O Cd4 100.7(6) . 2_656 ?
C10 N00P C025 110.0(10) . . ?
C10 N00P Cd1 121.9(7) . . ?
C025 N00P Cd1 127.9(8) . . ?
C03H N4 C16 117.0(10) . . ?
C03H N4 Cd2 121.9(8) . 1_556 ?
C16 N4 Cd2 121.1(8) . 1_556 ?
C02Z O00R Cd3 102.8(7) . 2_656 ?
C038 O00S Cd2 173.2(8) . . ?
C03K N6 C03J 109.1(10) . . ?
C03K N6 Cd4 123.6(8) . 1_556 ?
C03J N6 Cd4 127.0(8) . 1_556 ?
C02Z O00U Cd4 168.0(9) . . ?
C02N O00V Cd1 169.1(8) . . ?
C02Q O00W Cd1 86.8(6) . . ?
C031 N00X C02T 110.8(10) . . ?
C031 N00X Cd3 124.2(8) . . ?
C02T N00X Cd3 125.0(8) . . ?
C23 N7 C029 107.7(10) . . ?
C23 N7 Cd4 126.6(8) . . ?
C029 N7 Cd4 125.5(8) . . ?
C01N O00Z Cd3 169.5(8) . . ?
C053 O010 Cd3 89.3(8) . 2_666 ?
C048 N011 C02U 110.7(10) . . ?
C048 N011 Cd2 124.4(8) . . ?
C02U N011 Cd2 124.7(8) . . ?
N01H C5 C02X 124.0(10) . . ?
N01H C5 S00A 118.2(7) . . ?
C02X C5 S00A 117.7(9) . . ?
C053 O013 Cd3 92.9(8) . 2_666 ?
C02R O014 Cd4 91.8(7) . 1_455 ?
C02W C13 C03V 121.4(12) . . ?
C02W C13 C041 128.0(10) . . ?
C03V C13 C041 109.6(12) . . ?
C03N O016 Cd2 87.0(6) . 2_566 ?
C4 C3 C01O 123.0(10) . . ?
C4 C3 H3 118.5 . . ?
C01O C3 H3 118.5 . . ?
C04L N018 C03Q 113.6(12) . . ?
C04L N018 Cd1 122.0(9) . 1_556 ?
C03Q N018 Cd1 124.1(9) . 1_556 ?
C02Q O019 Cd1 93.9(7) . . ?
C03N O01A Cd2 93.2(7) . 2_566 ?
C022 C12 C026 111.8(10) . . ?
C022 C12 C02O 124.5(10) . . ?
C026 C12 C02O 123.1(10) . . ?
C19 N01C C024 93.0(10) . . ?
C03A C1 C035 128.1(10) . . ?
C03A C1 C02P 113.4(9) . . ?
C035 C1 C02P 118.5(9) . . ?
C03B C25 C04H 127.9(11) . . ?
C03B C25 C03X 111.0(10) . . ?
C04H C25 C03X 120.8(11) . . ?
C039 C15 C032 114.9(11) . . ?
C039 C15 C14 121.8(11) . . ?
C032 C15 C14 122.9(10) . . ?
C03W N01H C5 102.3(11) . . ?
C20 N01I C01X 102.9(11) . . ?
C03S C11 C02C 124.4(11) . . ?
C03S C11 C024 116.7(11) . . ?
C02C C11 C024 118.6(11) . . ?
C04Y C14 C056 114.1(14) . . ?
C04Y C14 C15 124.4(13) . . ?
C056 C14 C15 121.4(11) . . ?
N00P C10 C043 126.8(10) . . ?
N00P C10 H10 116.6 . . ?
C043 C10 H10 116.6 . . ?
C03Y C24 C053 124.7(11) . . ?
C03Y C24 Se1 112.1(9) . . ?
C053 C24 Se1 123.2(8) . . ?
O00Z C01N O00O 123.8(10) . . ?
O00Z C01N C03M 120.3(11) . . ?
O00O C01N C03M 115.8(10) . . ?
C21 C01O C3 120.2(9) . . ?
C21 C01O C2 123.6(9) . . ?
C3 C01O C2 116.2(10) . . ?
C04M N01Q C18 92.2(11) . . ?
C029 C22 C21 124.5(9) . . ?
C029 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
C02L C8 C02E 116.3(13) . . ?
C02L C8 H8 121.8 . . ?
C02E C8 H8 121.8 . . ?
C044 C01T C02L 116.3(12) . . ?
C044 C01T C9 127.5(12) . . ?
C02L C01T C9 116.2(10) . . ?
C032 C16 N4 122.2(12) . . ?
C032 C16 H16 118.9 . . ?
N4 C16 H16 118.9 . . ?
C049 C26 C02Q 127.4(11) . . ?
C049 C26 Se2 110.6(8) . . ?
C02Q C26 Se2 121.6(9) . . ?
C02G C2 C01O 122.0(11) . . ?
C02G C2 H2 119.0 . . ?
C01O C2 H2 119.0 . . ?
C02E C01X N01I 124.6(15) . . ?
C02E C01X S00F 120.7(10) . . ?
N01I C01X S00F 114.6(9) . . ?
C04G N01Y C046 106.9(12) . . ?
C046 C6 C03F 119.7(13) . . ?
C046 C6 C04J 120.7(13) . . ?
C03F C6 C04J 119.6(14) . . ?
C03C C23 N7 129.5(10) . . ?
C03C C23 H23 115.3 . . ?
N7 C23 H23 115.3 . . ?
C03L N021 C03D 103.1(10) . . ?
C02U C022 C12 123.5(11) . . ?
C02U C022 H022 118.2 . . ?
C12 C022 H022 118.2 . . ?
C3 C4 C02X 118.1(11) . . ?
C3 C4 H4 121.0 . . ?
C02X C4 H4 121.0 . . ?
C11 C024 N01C 121.0(10) . . ?
C11 C024 S00E 121.3(10) . . ?
N01C C024 S00E 117.5(8) . . ?
C02I C025 N00P 128.3(12) . . ?
C02I C025 H025 115.9 . . ?
N00P C025 H025 115.9 . . ?
C048 C026 C12 122.3(11) . . ?
C048 C026 H026 118.8 . . ?
C12 C026 H026 118.8 . . ?
N3 C17 S00C 119.2(10) . . ?
N3 C17 C05N 105.1(14) . . ?
S00C C17 C05N 135.6(14) . . ?
C03O C028 C02R 128.8(10) . . ?
C03O C028 Se4 110.8(8) . . ?
C02R C028 Se4 120.2(8) . . ?
C22 C029 N7 126.5(10) . . ?
C22 C029 H029 116.7 . . ?
N7 C029 H029 116.7 . . ?
C02Y C02A C02N 128.6(10) . . ?
C02Y C02A Se4 113.9(8) . . ?
C02N C02A Se4 117.4(7) . . ?
C11 C02C C034 115.3(12) . . ?
C11 C02C H02C 122.4 . . ?
C034 C02C H02C 122.4 . . ?
C035 C02D C03R 126.3(13) . . ?
C035 C02D H02D 116.8 . . ?
C03R C02D H02D 116.8 . . ?
C8 C02E C036 122.9(13) . . ?
C8 C02E C01X 116.5(13) . . ?
C036 C02E C01X 120.5(14) . . ?
C04B C18 N01Q 117.4(12) . . ?
C04B C18 S00G 116.3(10) . . ?
N01Q C18 S00G 125.9(12) . . ?
C2 C02G C02X 121.1(11) . . ?
C2 C02G H02G 119.4 . . ?
C02X C02G H02G 119.4 . . ?
C03U C02H C038 131.6(10) . . ?
C03U C02H Se1 109.9(9) . . ?
C038 C02H Se1 118.4(8) . . ?
C025 C02I C9 117.5(11) . . ?
C025 C02I H02I 121.3 . . ?
C9 C02I H02I 121.3 . . ?
C02M C02J C03R 122.8(11) . . ?
C02M C02J C03L 124.1(11) . . ?
C03R C02J C03L 113.0(11) . . ?
C8 C02L C01T 125.2(13) . . ?
C8 C02L H02L 117.4 . . ?
C01T C02L H02L 117.4 . . ?
C02J C02M C03E 119.4(12) . . ?
C02J C02M H02M 120.3 . . ?
C03E C02M H02M 120.3 . . ?
O00V C02N O00K 124.7(10) . . ?
O00V C02N C02A 117.7(10) . . ?
O00K C02N C02A 117.5(9) . . ?
C034 C02O C030 121.9(12) . . ?
C034 C02O C12 117.5(11) . . ?
C030 C02O C12 120.6(11) . . ?
C02T C02P C1 120.0(9) . . ?
C02T C02P H02P 120.0 . . ?
C1 C02P H02P 120.0 . . ?
O019 C02Q O00W 124.0(10) . . ?
O019 C02Q C26 117.1(10) . . ?
O00W C02Q C26 118.4(11) . . ?
O019 C02Q Cd1 58.8(6) . . ?
O00W C02Q Cd1 65.4(6) . . ?
C26 C02Q Cd1 175.3(9) . . ?
O00L C02R O014 122.9(11) . . ?
O00L C02R C028 118.8(11) . . ?
O014 C02R C028 118.1(10) . . ?
O00L C02R Cd4 62.7(6) . 1_455 ?
O014 C02R Cd4 60.3(6) . 1_455 ?
C028 C02R Cd4 175.8(8) . 1_455 ?
C7 C02S C03K 121.5(10) . . ?
C7 C02S H02S 119.2 . . ?
C03K C02S H02S 119.2 . . ?
C02P C02T N00X 125.5(11) . . ?
C02P C02T H02T 117.3 . . ?
N00X C02T H02T 117.3 . . ?
C022 C02U N011 125.7(11) . . ?
C022 C02U H02U 117.1 . . ?
N011 C02U H02U 117.1 . . ?
C05G N3 C17 96.7(12) . . ?
C050 C02W C05J 115.9(14) . . ?
C050 C02W C13 117.2(13) . . ?
C05J C02W C13 126.9(12) . . ?
C02G C02X C4 119.5(11) . . ?
C02G C02X C5 124.8(12) . . ?
C4 C02X C5 115.7(11) . . ?
C02A C02Y C03O 112.5(10) . . ?
C02A C02Y H02Y 123.7 . . ?
C03O C02Y H02Y 123.7 . . ?
O00U C02Z O00R 123.3(11) . . ?
O00U C02Z C04E 120.8(11) . . ?
O00R C02Z C04E 115.8(10) . . ?
C02O C030 C03S 120.1(11) . . ?
C02O C030 H030 119.9 . . ?
C03S C030 H030 119.9 . . ?
N00X C031 C03A 126.8(11) . . ?
N00X C031 H031 116.6 . . ?
C03A C031 H031 116.6 . . ?
C16 C032 C15 119.7(11) . . ?
C16 C032 H032 120.2 . . ?
C15 C032 H032 120.2 . . ?
C04X C033 C04W 124.2(17) . . ?
C04X C033 C04D 120.5(15) . . ?
C04W C033 C04D 115.2(16) . . ?
C02O C034 C02C 120.5(13) . . ?
C02O C034 H034 119.7 . . ?
C02C C034 H034 119.7 . . ?
C02D C035 C1 118.6(10) . . ?
C02D C035 C03E 116.3(11) . . ?
C1 C035 C03E 124.9(11) . . ?
C044 C036 C02E 115.0(13) . . ?
C044 C036 H036 122.5 . . ?
C02E C036 H036 122.5 . . ?
C04A C037 C03N 128.8(11) . . ?
C04A C037 Se3 111.8(9) . . ?
C03N C037 Se3 119.4(9) . . ?
O00S C038 O00N 119.9(11) . . ?
O00S C038 C02H 119.6(10) . . ?
O00N C038 C02H 120.5(10) . . ?
C03H C039 C15 122.7(12) . . ?
C03H C039 H039 118.7 . . ?
C15 C039 H039 118.7 . . ?
C1 C03A C031 123.5(9) . . ?
C1 C03A H03A 118.2 . . ?
C031 C03A H03A 118.2 . . ?
C25 C03B C03Z 124.5(11) . . ?
C25 C03B H03B 117.8 . . ?
C03Z C03B H03B 117.8 . . ?
C23 C03C C21 123.7(10) . . ?
C23 C03C H03C 118.2 . . ?
C21 C03C H03C 118.2 . . ?
C04K C03D N021 122.1(12) . . ?
C04K C03D S00D 111.6(11) . . ?
N021 C03D S00D 126.2(10) . . ?
C02M C03E C035 120.1(12) . . ?
C02M C03E H03E 119.9 . . ?
C035 C03E H03E 119.9 . . ?
C6 C03F C04F 118.9(13) . . ?
C6 C03F H03F 120.5 . . ?
C04F C03F H03F 120.5 . . ?
N4 C03H C039 123.3(11) . . ?
N4 C03H H03H 118.3 . . ?
C039 C03H H03H 118.3 . . ?
C045 C03J N6 128.6(11) . . ?
C045 C03J H03J 115.7 . . ?
N6 C03J H03J 115.7 . . ?
N6 C03K C02S 127.3(10) . . ?
N6 C03K H03K 116.3 . . ?
C02S C03K H03K 116.3 . . ?
N021 C03L C02J 125.4(13) . . ?
N021 C03L S00B 115.9(10) . . ?
C02J C03L S00B 118.4(10) . . ?
C03P C03M C01N 127.7(10) . . ?
C03P C03M Se3 113.2(8) . . ?
C01N C03M Se3 118.8(8) . . ?
O01A C03N O016 124.6(10) . . ?
O01A C03N C037 117.8(10) . . ?
O016 C03N C037 117.6(10) . . ?
O01A C03N Cd2 60.1(6) . 2_566 ?
O016 C03N Cd2 64.5(5) . 2_566 ?
C037 C03N Cd2 177.0(9) . 2_566 ?
C028 C03O C02Y 115.9(10) . . ?
C028 C03O H03O 122.0 . . ?
C02Y C03O H03O 122.0 . . ?
C03M C03P C04A 111.1(10) . . ?
C03M C03P H03P 124.4 . . ?
C04A C03P H03P 124.4 . . ?
C041 C03Q N018 126.8(13) . . ?
C041 C03Q H03Q 116.6 . . ?
N018 C03Q H03Q 116.6 . . ?
C02D C03R C02J 114.8(11) . . ?
C02D C03R H03R 122.6 . . ?
C02J C03R H03R 122.6 . . ?
C11 C03S C030 117.5(11) . . ?
C11 C03S H03S 121.2 . . ?
C030 C03S H03S 121.2 . . ?
C04E C03T C049 112.1(11) . . ?
C04E C03T H03T 123.9 . . ?
C049 C03T H03T 123.9 . . ?
C02H C03U C03Y 116.9(10) . . ?
C02H C03U H03U 121.5 . . ?
C03Y C03U H03U 121.5 . . ?
C13 C03V C04L 122.3(13) . . ?
C13 C03V H03V 118.8 . . ?
C04L C03V H03V 118.8 . . ?
N01H C03W C04G 119.9(13) . . ?
N01H C03W S009 130.7(11) . . ?
C04G C03W S009 109.0(10) . . ?
C04N C03X C25 121.0(12) . . ?
C04N C03X H03X 119.5 . . ?
C25 C03X H03X 119.5 . . ?
C24 C03Y C03U 112.9(11) . . ?
C24 C03Y H03Y 123.5 . . ?
C03U C03Y H03Y 123.5 . . ?
N00I C03Z C03B 126.9(13) . . ?
N00I C03Z H03Z 116.5 . . ?
C03B C03Z H03Z 116.5 . . ?
C04K N1 C04D 107.5(13) . . ?
C03Q C041 C13 123.3(12) . . ?
C03Q C041 H041 118.4 . . ?
C13 C041 H041 118.4 . . ?
C9 C043 C10 121.5(11) . . ?
C9 C043 H043 119.2 . . ?
C10 C043 H043 119.2 . . ?
C01T C044 C036 124.2(12) . . ?
C01T C044 H044 117.9 . . ?
C036 C044 H044 117.9 . . ?
C03J C045 C7 118.1(11) . . ?
C03J C045 H045 120.9 . . ?
C7 C045 H045 120.9 . . ?
C6 C046 N01Y 123.3(11) . . ?
C6 C046 S009 124.4(12) . . ?
N01Y C046 S009 112.2(11) . . ?
C04H C047 C04X 119.0(15) . . ?
C04H C047 H047 120.5 . . ?
C04X C047 H047 120.5 . . ?
C026 C048 N011 125.5(12) . . ?
C026 C048 H048 117.3 . . ?
N011 C048 H048 117.3 . . ?
C26 C049 C03T 116.6(11) . . ?
C26 C049 H049 121.7 . . ?
C03T C049 H049 121.7 . . ?
C037 C04A C03P 117.1(11) . . ?
C037 C04A H04A 121.4 . . ?
C03P C04A H04A 121.4 . . ?
C04I C04B C04S 114.9(16) . . ?
C04I C04B C18 122.1(14) . . ?
C04S C04B C18 122.9(14) . . ?
C033 C04D N1 126.9(13) . . ?
C033 C04D S00D 122.4(12) . . ?
N1 C04D S00D 110.7(11) . . ?
C03T C04E C02Z 128.7(11) . . ?
C03T C04E Se2 112.8(9) . . ?
C02Z C04E Se2 118.5(9) . . ?
C052 C04F C03F 121.7(13) . . ?
C052 C04F H04F 119.2 . . ?
C03F C04F H04F 119.2 . . ?
C03W C04G N01Y 117.6(12) . . ?
C03W C04G S00A 112.6(12) . . ?
N01Y C04G S00A 129.7(13) . . ?
C05F C04H C047 120.3(14) . . ?
C05F C04H C25 121.4(16) . . ?
C047 C04H C25 118.1(13) . . ?
C04B C04I C056 120.6(14) . . ?
C04B C04I H04I 119.7 . . ?
C056 C04I H04I 119.7 . . ?
C04O C04J C6 118.5(14) . . ?
C04O C04J H04J 120.7 . . ?
C6 C04J H04J 120.7 . . ?
C03D C04K N1 120.3(14) . . ?
C03D C04K S00B 110.8(13) . . ?
N1 C04K S00B 128.9(13) . . ?
N018 C04L C03V 123.8(14) . . ?
N018 C04L H04L 118.1 . . ?
C03V C04L H04L 118.1 . . ?
C19 C04M N01Q 123.0(16) . . ?
C19 C04M S00E 113.9(14) . . ?
N01Q C04M S00E 123.0(13) . . ?
C03X C04N N00I 126.9(13) . . ?
C03X C04N H04N 116.6 . . ?
N00I C04N H04N 116.6 . . ?
C052 C04O C04J 122.5(14) . . ?
C052 C04O H04O 118.7 . . ?
C04J C04O H04O 118.7 . . ?
N01I C20 C05G 121.1(12) . . ?
N01I C20 S00C 126.6(11) . . ?
C05G C20 S00C 112.2(11) . . ?
C050 C04Q C05N 110.9(19) . . ?
C04Y C04S C04B 122.7(16) . . ?
C04Y C04S H04S 118.7 . . ?
C04B C04S H04S 118.7 . . ?
C033 C04W C05F 113(2) . . ?
C033 C04W H04W 123.4 . . ?
C05F C04W H04W 123.4 . . ?
C033 C04X C047 119.7(16) . . ?
C033 C04X H04X 120.2 . . ?
C047 C04X H04X 120.2 . . ?
C04S C04Y C14 125.6(17) . . ?
C04S C04Y H04Y 117.2 . . ?
C14 C04Y H04Y 117.2 . . ?
C02W C050 C04Q 115.6(17) . . ?
C04O C052 C04F 118.7(12) . . ?
C04O C052 C7 127.3(14) . . ?
C04F C052 C7 113.8(13) . . ?
O013 C053 O010 122.4(13) . . ?
O013 C053 C24 119.1(11) . . ?
O010 C053 C24 118.4(11) . . ?
O013 C053 Cd3 59.5(7) . 2_666 ?
O010 C053 Cd3 63.0(7) . 2_666 ?
C24 C053 Cd3 175.0(10) . 2_666 ?
C04M C19 N01C 124.8(15) . . ?
C04M C19 S00G 112.4(15) . . ?
N01C C19 S00G 122.0(14) . . ?
C14 C056 C04I 121.5(13) . . ?
C14 C056 H056 119.3 . . ?
C04I C056 H056 119.3 . . ?
C04H C05F C04W 123.4(19) . . ?
C04H C05F H05F 118.3 . . ?
C04W C05F H05F 118.3 . . ?
N3 C05G C20 123.7(13) . . ?
N3 C05G S00F 126.6(14) . . ?
C20 C05G S00F 109.5(12) . . ?
C02W C05J C05N 106.0(14) . . ?
C02W C05J H05J 127.0 . . ?
C05N C05J H05J 127.0 . . ?
C04Q C05N C17 92(2) . . ?
C04Q C05N C05J 91.5(11) . . ?
C17 C05N C05J 177(2) . . ?

_refine_diff_density_max         4.087
_refine_diff_density_min         -3.500
_refine_diff_density_rms         0.271


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.048 0.249 0.000 536 248 ' '
2 -0.048 0.751 0.000 538 245 ' '
3 0.023 0.249 0.498 118 69 ' '
4 -0.023 0.751 0.502 118 69 ' '
5 0.462 0.744 0.505 120 73 ' '
6 0.470 0.750 0.003 545 253 ' '
7 0.530 0.250 0.997 547 255 ' '
8 0.538 0.256 0.495 119 69 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1585898'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Isotropic non-H atoms due to disorder refinement. 
;
# Added during the CSD deposition process: Wednesday 15 November 2017 11:13 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ZnSDCTzTz
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H36 N8 O8 S4 Se2 Zn2'
_chemical_formula_weight         1461.91

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.811(5)
_cell_length_b                   18.453(4)
_cell_length_c                   15.943(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.91(3)
_cell_angle_gamma                90
_cell_volume                     7593(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    55004
_cell_measurement_theta_min      1
_cell_measurement_theta_max      32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142509
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.789
_diffrn_reflns_theta_max         31.849
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             21132
_reflns_number_gt                13605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS(Kabsch, 1993)'
_computing_data_reduction        'XDS(Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Shedrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia 2012)'
_computing_publication_material  'WinGX (Farrugia 2012)'
_refine_special_details          
;
Notably large channels containing disordered and only partial dimethylformamide solvate molecules were accommodated in the refinement model with the use of SQUEEZE, Spek, A.L. (2015). Acta Cryst. C71, 9-19.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21132
_refine_ls_number_parameters     852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se01 Se 0.35700(2) 0.32296(2) 0.50201(2) 0.02420(8) Uani 1 1 d . . . . .
Se02 Se 0.36477(2) 0.68005(2) 0.99494(2) 0.02524(9) Uani 1 1 d . . . . .
Zn3 Zn 0.38267(2) 0.56290(2) 0.64588(2) 0.01908(8) Uani 1 1 d . . . . .
Zn4 Zn 0.34725(2) 0.43714(2) 0.85280(2) 0.02029(9) Uani 1 1 d . . . . .
O008 O 0.34760(9) 0.54260(12) 0.89029(14) 0.0245(5) Uani 1 1 d . . . . .
O006 O 0.38036(10) 0.45763(12) 0.60720(14) 0.0248(5) Uani 1 1 d . . . . .
O002 O 0.38627(10) 0.89700(12) 1.02139(15) 0.0289(5) Uani 1 1 d . . . . .
O007 O 0.38286(10) 0.58250(12) 0.77220(14) 0.0257(5) Uani 1 1 d . . . . .
O005 O 0.34477(10) 0.41975(12) 0.72652(14) 0.0267(5) Uani 1 1 d . . . . .
O003 O 0.34496(10) 0.10454(12) 0.47516(15) 0.0289(5) Uani 1 1 d . . . . .
O001 O 0.37947(10) 0.81096(13) 1.11655(14) 0.0300(5) Uani 1 1 d . . . . .
O004 O 0.34919(11) 0.19196(13) 0.37994(14) 0.0308(5) Uani 1 1 d . . . . .
N001 N -0.57037(11) 0.43328(14) 0.84890(16) 0.0224(5) Uani 1 1 d . . . . .
N003 N 0.46487(11) 0.56052(14) 0.65763(16) 0.0228(5) Uani 1 1 d . . . . .
N004 N 1.29967(12) 0.56956(15) 0.64397(18) 0.0264(6) Uani 1 1 d . . . . .
N002 N 0.26461(12) 0.43860(16) 0.84439(18) 0.0271(6) Uani 1 1 d . . . . .
C051 C 0.36617(12) 0.59130(16) 0.84446(19) 0.0205(6) Uani 1 1 d . . . . .
C029 C 0.65934(13) 0.62093(19) 0.6986(2) 0.0249(6) Uani 1 1 d . . . . .
H62B H 0.6410 0.6601 0.7196 0.030 Uiso 1 1 calc R U . . .
C049 C 0.35308(13) 0.33737(17) 0.61740(19) 0.0220(6) Uani 1 1 d . . . . .
C006 C -0.40344(13) 0.43476(17) 0.83878(19) 0.0232(6) Uani 1 1 d . . . . .
C050 C 0.35998(13) 0.41008(16) 0.65320(19) 0.0217(6) Uani 1 1 d . . . . .
C052 C 0.37175(13) 0.66523(18) 0.87993(19) 0.0238(6) Uani 1 1 d . . . . .
C007 C -0.37669(14) 0.37634(19) 0.8047(2) 0.0274(7) Uani 1 1 d . . . . .
H00X H -0.3952 0.3374 0.7826 0.033 Uiso 1 1 calc R U . . .
C028 C 0.63212(13) 0.56111(17) 0.66668(19) 0.0228(6) Uani 1 1 d . . . . .
C027 C 0.57488(13) 0.56072(17) 0.66449(19) 0.0231(6) Uani 1 1 d . . . . .
C023 C 0.49195(13) 0.60605(18) 0.7081(2) 0.0255(7) Uani 1 1 d . . . . .
H010 H 0.4735 0.6382 0.7413 0.031 Uiso 1 1 calc R U . . .
C054 C 0.38635(14) 0.78917(18) 0.8895(2) 0.0278(7) Uani 1 1 d . . . . .
H011 H 0.3933 0.8350 0.8681 0.033 Uiso 1 1 calc R U . . .
C056 C 0.38162(13) 0.83091(18) 1.0420(2) 0.0250(6) Uani 1 1 d . . . . .
C005 C -0.46078(13) 0.43425(17) 0.84152(19) 0.0224(6) Uani 1 1 d . . . . .
C010 C -0.32301(15) 0.3752(2) 0.8030(2) 0.0309(7) Uani 1 1 d . . . . .
H014 H -0.3059 0.3365 0.7783 0.037 Uiso 1 1 calc R U . . .
C004 C -0.49100(14) 0.38455(19) 0.7962(2) 0.0275(7) Uani 1 1 d . . . . .
H015 H -0.4752 0.3507 0.7618 0.033 Uiso 1 1 calc R U . . .
C045 C 0.34725(14) 0.17106(18) 0.4542(2) 0.0267(7) Uani 1 1 d . . . . .
C026 C 0.54689(13) 0.51375(18) 0.6117(2) 0.0256(7) Uani 1 1 d . . . . .
H017 H 0.5643 0.4815 0.5773 0.031 Uiso 1 1 calc R U . . .
C002 C -0.54452(14) 0.38557(18) 0.8023(2) 0.0270(7) Uani 1 1 d . . . . .
H018 H -0.5635 0.3512 0.7723 0.032 Uiso 1 1 calc R U . . .
C046 C 0.34774(14) 0.22418(17) 0.5239(2) 0.0241(6) Uani 1 1 d . . . . .
C008 C -0.37434(14) 0.49091(19) 0.8752(2) 0.0276(7) Uani 1 1 d . . . . .
H01A H -0.3913 0.5296 0.9003 0.033 Uiso 1 1 calc R U . . .
C055 C 0.37885(14) 0.77720(17) 0.9730(2) 0.0247(6) Uani 1 1 d . . . . .
C053 C 0.38284(15) 0.72701(18) 0.8378(2) 0.0268(7) Uani 1 1 d . . . . .
H01C H 0.3877 0.7284 0.7801 0.032 Uiso 1 1 calc R U . . .
C024 C 0.49316(13) 0.51529(18) 0.61078(19) 0.0245(7) Uani 1 1 d . . . . .
H01D H 0.4757 0.4830 0.5756 0.029 Uiso 1 1 calc R U . . .
C047 C 0.34257(15) 0.21179(17) 0.6078(2) 0.0284(7) Uani 1 1 d . . . . .
H01E H 0.3379 0.1655 0.6296 0.034 Uiso 1 1 calc R U . . .
C030 C 0.66050(14) 0.5031(2) 0.6342(2) 0.0292(7) Uani 1 1 d . . . . .
H01F H 0.6432 0.4633 0.6116 0.035 Uiso 1 1 calc R U . . .
C025 C 0.54525(14) 0.60773(19) 0.7134(2) 0.0270(7) Uani 1 1 d . . . . .
H01G H 0.5617 0.6402 0.7497 0.032 Uiso 1 1 calc R U . . .
C009 C -0.32122(14) 0.48966(19) 0.8744(2) 0.0295(7) Uani 1 1 d . . . . .
H01H H -0.3028 0.5279 0.8983 0.035 Uiso 1 1 calc R U . . .
C033 C 0.74139(14) 0.5640(2) 0.6685(2) 0.0303(7) Uani 1 1 d . . . . .
C003 C -0.48827(14) 0.48354(18) 0.8910(2) 0.0273(7) Uani 1 1 d . . . . .
H01J H -0.4705 0.5183 0.9224 0.033 Uiso 1 1 calc R U . . .
C048 C 0.34485(15) 0.27423(17) 0.6594(2) 0.0272(7) Uani 1 1 d . . . . .
H01K H 0.3410 0.2723 0.7172 0.033 Uiso 1 1 calc R U . . .
C011 C -0.29439(14) 0.43245(19) 0.8386(2) 0.0282(7) Uani 1 1 d . . . . .
C031 C 0.71288(14) 0.6231(2) 0.6997(2) 0.0318(8) Uani 1 1 d . . . . .
H01M H 0.7301 0.6635 0.7210 0.038 Uiso 1 1 calc R U . . .
C001 C -0.54111(14) 0.48049(18) 0.8929(2) 0.0273(7) Uani 1 1 d . . . . .
H01N H -0.5580 0.5134 0.9271 0.033 Uiso 1 1 calc R U . . .
C032 C 0.71346(14) 0.5047(2) 0.6356(2) 0.0313(7) Uani 1 1 d . . . . .
H01O H 0.7316 0.4655 0.6142 0.038 Uiso 1 1 calc R U . . .
C01A C -0.23773(14) 0.4327(2) 0.8378(2) 0.0309(7) Uani 1 1 d . . . . .
C02A C 0.79789(14) 0.5652(2) 0.6677(2) 0.0341(8) Uani 1 1 d . . . . .
C018 C 0.15568(15) 0.4411(2) 0.8394(3) 0.0363(8) Uani 1 1 d . . . . .
C021 C 0.23813(16) 0.4763(2) 0.8994(2) 0.0385(9) Uani 1 1 d . . . . .
H01S H 0.2564 0.5019 0.9405 0.046 Uiso 1 1 calc R U . . .
C044 C 1.27134(15) 0.5279(2) 0.5917(2) 0.0343(8) Uani 1 1 d . . . . .
H01T H 1.2887 0.4984 0.5541 0.041 Uiso 1 1 calc R U . . .
C043 C 1.27389(15) 0.6110(2) 0.6974(3) 0.0384(9) Uani 1 1 d . . . . .
H01U H 1.2927 0.6411 0.7336 0.046 Uiso 1 1 calc R U . . .
C022 C 0.23726(16) 0.4015(2) 0.7864(3) 0.0418(10) Uani 1 1 d . . . . .
H01V H 0.2552 0.3740 0.7475 0.050 Uiso 1 1 calc R U . . .
C019 C 0.18436(16) 0.4798(2) 0.8992(3) 0.0406(9) Uani 1 1 d . . . . .
H01W H 0.1675 0.5079 0.9388 0.049 Uiso 1 1 calc R U . . .
C042 C 1.21808(17) 0.5265(2) 0.5906(3) 0.0439(10) Uani 1 1 d . . . . .
H01X H 1.2003 0.4976 0.5520 0.053 Uiso 1 1 calc R U . . .
C041 C 1.22016(17) 0.6115(3) 0.7015(3) 0.0465(11) Uani 1 1 d . . . . .
H01Y H 1.2038 0.6408 0.7404 0.056 Uiso 1 1 calc R U . . .
C017 C 0.09882(16) 0.4420(3) 0.8383(3) 0.0428(10) Uani 1 1 d . . . . .
C020 C 0.18401(17) 0.4019(3) 0.7815(3) 0.0471(11) Uani 1 1 d . . . . .
H020 H 0.1669 0.3759 0.7395 0.057 Uiso 1 1 calc R U . . .
C040 C 1.19089(16) 0.5682(3) 0.6476(3) 0.0438(10) Uani 1 1 d . . . . .
C012 C -0.01070(17) 0.4405(3) 0.8385(3) 0.0484(11) Uani 1 1 d . . . . .
C01D C -0.06762(18) 0.4388(3) 0.8383(3) 0.0512(12) Uani 1 1 d . . . . .
C039 C 1.13383(17) 0.5682(3) 0.6512(3) 0.0548(13) Uani 1 1 d . . . . .
C01B C -0.15446(19) 0.4673(3) 0.8593(3) 0.0455(10) Uani 1 1 d . . . . .
C015 C 0.07082(18) 0.4965(3) 0.8759(4) 0.0575(13) Uani 1 1 d . . . . .
H026 H 0.0885 0.5347 0.9012 0.069 Uiso 1 1 calc R U . . .
C02B C 0.8844(2) 0.5975(3) 0.6836(3) 0.0601(14) Uani 1 1 d . . . . .
C016 C 0.07059(18) 0.3867(3) 0.7998(4) 0.0712(18) Uani 1 1 d . . . . .
H029 H 0.0882 0.3494 0.7734 0.085 Uiso 1 1 calc R U . . .
C02C C 0.8818(2) 0.5333(3) 0.6435(3) 0.0534(12) Uani 1 1 d . . . . .
C01C C -0.1508(2) 0.4040(3) 0.8187(3) 0.0584(13) Uani 1 1 d . . . . .
C034 C 1.02489(19) 0.5679(4) 0.6557(4) 0.0644(15) Uani 1 1 d . . . . .
C02D C 0.9678(2) 0.5659(4) 0.6597(4) 0.0657(16) Uani 1 1 d . . . . .
C013 C 0.01678(19) 0.4960(3) 0.8771(4) 0.0613(14) Uani 1 1 d . . . . .
H02F H -0.0008 0.5331 0.9040 0.074 Uiso 1 1 calc R U . . .
C038 C 1.1055(2) 0.5106(3) 0.6195(4) 0.0685(16) Uani 1 1 d . . . . .
H02G H 1.1225 0.4714 0.5958 0.082 Uiso 1 1 calc R U . . .
C037 C 1.1069(2) 0.6258(4) 0.6843(5) 0.081(2) Uani 1 1 d . . . . .
H02I H 1.1252 0.6652 0.7060 0.097 Uiso 1 1 calc R U . . .
C035 C 1.0527(2) 0.6261(4) 0.6860(5) 0.086(2) Uani 1 1 d . . . . .
H02J H 1.0354 0.6660 0.7077 0.103 Uiso 1 1 calc R U . . .
C014 C 0.01705(19) 0.3859(4) 0.7996(4) 0.077(2) Uani 1 1 d . . . . .
H02K H -0.0006 0.3483 0.7731 0.092 Uiso 1 1 calc R U . . .
C036 C 1.0515(2) 0.5108(4) 0.6228(4) 0.0704(17) Uani 1 1 d . . . . .
H02L H 1.0331 0.4711 0.6021 0.085 Uiso 1 1 calc R U . . .
N1A N -0.0950(3) 0.3915(5) 0.8101(5) 0.055(2) Uani 0.624(5) 1 d . . P A 1
N2A N -0.2089(5) 0.4829(5) 0.8727(8) 0.034(2) Uani 0.624(5) 1 d . . P A 1
S1A S -0.10180(7) 0.51334(14) 0.88961(14) 0.0412(6) Uani 0.624(5) 1 d . . P A 1
S2A S -0.20199(8) 0.36170(16) 0.79222(18) 0.0583(8) Uani 0.624(5) 1 d . . P A 1
S1B S -0.10304(13) 0.3570(2) 0.7889(3) 0.0519(11) Uani 0.376(5) 1 d . . P A 2
S2B S -0.2040(2) 0.5082(3) 0.8787(4) 0.0376(11) Uani 0.376(5) 1 d . . P A 2
N1B N -0.0977(4) 0.4808(6) 0.8636(7) 0.036(2) Uani 0.376(5) 1 d . . P A 2
N21B N -0.2107(5) 0.3821(8) 0.8053(9) 0.044(3) Uiso 0.376(5) 1 d . . P A 2
S4A S 0.93342(8) 0.48861(19) 0.60867(18) 0.0594(8) Uani 0.575(5) 1 d . . P B 3
S3A S 0.83485(16) 0.6354(3) 0.7127(3) 0.0464(8) Uani 0.575(5) 1 d . . P B 3
N3A N 0.8276(3) 0.5174(5) 0.6274(5) 0.048(2) Uiso 0.575(5) 1 d . . P B 3
N4A N 0.9411(3) 0.6105(5) 0.6891(6) 0.0494(18) Uani 0.575(5) 1 d . . P B 3
S3B S 0.83078(12) 0.4924(2) 0.62843(19) 0.0420(8) Uiso 0.425(5) 1 d . . P B 4
S4B S 0.93254(11) 0.6482(2) 0.7132(2) 0.0509(9) Uani 0.425(5) 1 d . . P B 4
N4B N 0.9390(4) 0.5233(6) 0.6378(8) 0.049(2) Uani 0.425(5) 1 d . . P B 4
N3B N 0.8236(7) 0.6199(13) 0.6998(14) 0.049(4) Uani 0.425(5) 1 d . . P B 4


_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
Se01 C049 1.863(3) . ?
Se01 C046 1.872(3) . ?
Se02 C055 1.863(3) . ?
Se02 C052 1.865(3) . ?
Zn3 O006 2.039(2) . ?
Zn3 O007 2.046(2) . ?
Zn3 O002 2.122(2) 4_575 ?
Zn3 N003 2.127(3) . ?
Zn3 N004 2.145(3) 1_455 ?
Zn3 O001 2.375(2) 4_575 ?
Zn3 C056 2.566(3) 4_575 ?
Zn4 O008 2.036(2) . ?
Zn4 O005 2.039(2) . ?
Zn4 O003 2.099(2) 4_566 ?
Zn4 N001 2.129(3) 1_655 ?
Zn4 N002 2.135(3) . ?
Zn4 O004 2.422(2) 4_566 ?
Zn4 C045 2.569(3) 4_566 ?
O008 C051 1.258(4) . ?
O006 C050 1.264(4) . ?
O002 C056 1.269(4) . ?
O002 Zn3 2.122(2) 4_576 ?
O007 C051 1.247(4) . ?
O005 C050 1.252(4) . ?
O003 C045 1.274(4) . ?
O003 Zn4 2.099(2) 4_565 ?
O001 C056 1.247(4) . ?
O001 Zn3 2.375(2) 4_576 ?
O004 C045 1.247(4) . ?
O004 Zn4 2.422(2) 4_565 ?
N001 C002 1.337(4) . ?
N001 C001 1.344(4) . ?
N001 Zn4 2.129(3) 1_455 ?
N003 C024 1.344(4) . ?
N003 C023 1.351(4) . ?
N004 C043 1.332(5) . ?
N004 C044 1.342(4) . ?
N004 Zn3 2.145(3) 1_655 ?
N002 C021 1.319(5) . ?
N002 C022 1.342(5) . ?
C051 C052 1.483(4) . ?
C029 C031 1.382(5) . ?
C029 C028 1.400(4) . ?
C029 H62B 0.9300 . ?
C049 C048 1.362(4) . ?
C049 C050 1.468(4) . ?
C006 C007 1.395(5) . ?
C006 C008 1.400(5) . ?
C006 C005 1.481(5) . ?
C052 C053 1.356(4) . ?
C007 C010 1.386(5) . ?
C007 H00X 0.9300 . ?
C028 C030 1.401(5) . ?
C028 C027 1.477(5) . ?
C027 C026 1.401(4) . ?
C027 C025 1.402(4) . ?
C023 C025 1.377(5) . ?
C023 H010 0.9300 . ?
C054 C055 1.367(4) . ?
C054 C053 1.415(5) . ?
C054 H011 0.9300 . ?
C056 C055 1.481(4) . ?
C056 Zn3 2.566(3) 4_576 ?
C005 C004 1.398(5) . ?
C005 C003 1.404(5) . ?
C010 C011 1.403(5) . ?
C010 H014 0.9300 . ?
C004 C002 1.387(5) . ?
C004 H015 0.9300 . ?
C045 C046 1.481(4) . ?
C045 Zn4 2.569(3) 4_565 ?
C026 C024 1.387(5) . ?
C026 H017 0.9300 . ?
C002 H018 0.9300 . ?
C046 C047 1.366(4) . ?
C008 C009 1.371(5) . ?
C008 H01A 0.9300 . ?
C053 H01C 0.9300 . ?
C024 H01D 0.9300 . ?
C047 C048 1.416(4) . ?
C047 H01E 0.9300 . ?
C030 C032 1.367(5) . ?
C030 H01F 0.9300 . ?
C025 H01G 0.9300 . ?
C009 C011 1.390(5) . ?
C009 H01H 0.9300 . ?
C033 C032 1.407(5) . ?
C033 C031 1.410(5) . ?
C033 C02A 1.459(5) . ?
C003 C001 1.366(5) . ?
C003 H01J 0.9300 . ?
C048 H01K 0.9300 . ?
C011 C01A 1.463(5) . ?
C031 H01M 0.9300 . ?
C001 H01N 0.9300 . ?
C032 H01O 0.9300 . ?
C01A N21B 1.281(14) . ?
C01A N2A 1.308(9) . ?
C01A S2B 1.763(6) . ?
C01A S2A 1.765(4) . ?
C02A N3B 1.308(16) . ?
C02A N3A 1.338(9) . ?
C02A S3B 1.712(5) . ?
C02A S3A 1.756(5) . ?
C018 C020 1.389(6) . ?
C018 C019 1.394(6) . ?
C018 C017 1.468(5) . ?
C021 C019 1.389(6) . ?
C021 H01S 0.9300 . ?
C044 C042 1.375(6) . ?
C044 H01T 0.9300 . ?
C043 C041 1.389(6) . ?
C043 H01U 0.9300 . ?
C022 C020 1.376(6) . ?
C022 H01V 0.9300 . ?
C019 H01W 0.9300 . ?
C042 C040 1.389(6) . ?
C042 H01X 0.9300 . ?
C041 C040 1.388(6) . ?
C041 H01Y 0.9300 . ?
C017 C015 1.381(6) . ?
C017 C016 1.390(7) . ?
C020 H020 0.9300 . ?
C040 C039 1.475(6) . ?
C012 C013 1.383(7) . ?
C012 C014 1.388(7) . ?
C012 C01D 1.469(6) . ?
C01D N1B 1.173(13) . ?
C01D N1A 1.206(10) . ?
C01D S1A 1.834(6) . ?
C01D S1B 1.927(7) . ?
C039 C037 1.379(8) . ?
C039 C038 1.382(7) . ?
C01B C01C 1.340(6) . ?
C01B N2A 1.454(13) . ?
C01B N1B 1.488(11) . ?
C01B S2B 1.521(9) . ?
C01B S1A 1.668(5) . ?
C015 C013 1.395(7) . ?
C015 H026 0.9300 . ?
C02B C02C 1.346(7) . ?
C02B N4A 1.482(9) . ?
C02B S3A 1.537(8) . ?
C02B S4B 1.619(6) . ?
C02B N3B 1.65(2) . ?
C016 C014 1.382(7) . ?
C016 H029 0.9300 . ?
C02C N3A 1.449(9) . ?
C02C N4B 1.493(10) . ?
C02C S3B 1.534(6) . ?
C02C S4A 1.670(6) . ?
C01C N1A 1.469(8) . ?
C01C S2A 1.585(7) . ?
C01C S1B 1.587(6) . ?
C01C N21B 1.608(15) . ?
C034 C036 1.367(8) . ?
C034 C035 1.377(9) . ?
C034 C02D 1.477(7) . ?
C02D N4B 1.132(12) . ?
C02D N4A 1.176(11) . ?
C02D S4A 1.860(7) . ?
C02D S4B 1.971(8) . ?
C013 H02F 0.9300 . ?
C038 C036 1.396(7) . ?
C038 H02G 0.9300 . ?
C037 C035 1.400(7) . ?
C037 H02I 0.9300 . ?
C035 H02J 0.9300 . ?
C014 H02K 0.9300 . ?
C036 H02L 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
C049 Se01 C046 86.89(13) . . ?
C055 Se02 C052 86.24(14) . . ?
O006 Zn3 O007 117.76(9) . . ?
O006 Zn3 O002 92.92(9) . 4_575 ?
O007 Zn3 O002 149.28(9) . 4_575 ?
O006 Zn3 N003 91.79(10) . . ?
O007 Zn3 N003 86.00(11) . . ?
O002 Zn3 N003 91.78(10) 4_575 . ?
O006 Zn3 N004 91.49(10) . 1_455 ?
O007 Zn3 N004 89.46(11) . 1_455 ?
O002 Zn3 N004 91.45(11) 4_575 1_455 ?
N003 Zn3 N004 175.27(10) . 1_455 ?
O006 Zn3 O001 150.86(9) . 4_575 ?
O007 Zn3 O001 91.15(9) . 4_575 ?
O002 Zn3 O001 58.40(9) 4_575 4_575 ?
N003 Zn3 O001 93.96(10) . 4_575 ?
N004 Zn3 O001 84.81(10) 1_455 4_575 ?
O006 Zn3 C056 122.17(10) . 4_575 ?
O007 Zn3 C056 120.03(10) . 4_575 ?
O002 Zn3 C056 29.52(10) 4_575 4_575 ?
N003 Zn3 C056 94.18(11) . 4_575 ?
N004 Zn3 C056 86.95(11) 1_455 4_575 ?
O001 Zn3 C056 28.91(9) 4_575 4_575 ?
O008 Zn4 O005 116.13(9) . . ?
O008 Zn4 O003 94.44(9) . 4_566 ?
O005 Zn4 O003 149.25(10) . 4_566 ?
O008 Zn4 N001 92.34(10) . 1_655 ?
O005 Zn4 N001 88.95(11) . 1_655 ?
O003 Zn4 N001 93.31(11) 4_566 1_655 ?
O008 Zn4 N002 90.35(11) . . ?
O005 Zn4 N002 85.66(11) . . ?
O003 Zn4 N002 91.15(11) 4_566 . ?
N001 Zn4 N002 174.60(11) 1_655 . ?
O008 Zn4 O004 152.62(9) . 4_566 ?
O005 Zn4 O004 91.25(9) . 4_566 ?
O003 Zn4 O004 58.28(9) 4_566 4_566 ?
N001 Zn4 O004 87.40(10) 1_655 4_566 ?
N002 Zn4 O004 92.37(10) . 4_566 ?
O008 Zn4 C045 123.92(10) . 4_566 ?
O005 Zn4 C045 119.93(10) . 4_566 ?
O003 Zn4 C045 29.53(10) 4_566 4_566 ?
N001 Zn4 C045 90.14(11) 1_655 4_566 ?
N002 Zn4 C045 92.25(11) . 4_566 ?
O004 Zn4 C045 28.75(9) 4_566 4_566 ?
C051 O008 Zn4 120.8(2) . . ?
C050 O006 Zn3 119.8(2) . . ?
C056 O002 Zn3 95.0(2) . 4_576 ?
C051 O007 Zn3 159.5(2) . . ?
C050 O005 Zn4 159.9(2) . . ?
C045 O003 Zn4 96.2(2) . 4_565 ?
C056 O001 Zn3 84.05(19) . 4_576 ?
C045 O004 Zn4 82.21(19) . 4_565 ?
C002 N001 C001 115.8(3) . . ?
C002 N001 Zn4 123.1(2) . 1_455 ?
C001 N001 Zn4 121.1(2) . 1_455 ?
C024 N003 C023 115.9(3) . . ?
C024 N003 Zn3 120.9(2) . . ?
C023 N003 Zn3 123.1(2) . . ?
C043 N004 C044 117.0(3) . . ?
C043 N004 Zn3 122.2(2) . 1_655 ?
C044 N004 Zn3 120.7(3) . 1_655 ?
C021 N002 C022 117.1(3) . . ?
C021 N002 Zn4 119.5(3) . . ?
C022 N002 Zn4 123.4(3) . . ?
O007 C051 O008 125.7(3) . . ?
O007 C051 C052 116.1(3) . . ?
O008 C051 C052 118.1(3) . . ?
C031 C029 C028 121.5(3) . . ?
C031 C029 H62B 119.2 . . ?
C028 C029 H62B 119.2 . . ?
C048 C049 C050 127.6(3) . . ?
C048 C049 Se01 112.0(2) . . ?
C050 C049 Se01 120.4(2) . . ?
C007 C006 C008 117.9(3) . . ?
C007 C006 C005 120.5(3) . . ?
C008 C006 C005 121.5(3) . . ?
O005 C050 O006 125.6(3) . . ?
O005 C050 C049 117.1(3) . . ?
O006 C050 C049 117.3(3) . . ?
C053 C052 C051 127.2(3) . . ?
C053 C052 Se02 112.9(2) . . ?
C051 C052 Se02 120.0(2) . . ?
C010 C007 C006 121.3(3) . . ?
C010 C007 H00X 119.3 . . ?
C006 C007 H00X 119.3 . . ?
C029 C028 C030 118.3(3) . . ?
C029 C028 C027 120.5(3) . . ?
C030 C028 C027 121.1(3) . . ?
C026 C027 C025 115.9(3) . . ?
C026 C027 C028 121.5(3) . . ?
C025 C027 C028 122.6(3) . . ?
N003 C023 C025 123.9(3) . . ?
N003 C023 H010 118.1 . . ?
C025 C023 H010 118.1 . . ?
C055 C054 C053 115.3(3) . . ?
C055 C054 H011 122.3 . . ?
C053 C054 H011 122.3 . . ?
O001 C056 O002 122.4(3) . . ?
O001 C056 C055 120.5(3) . . ?
O002 C056 C055 117.1(3) . . ?
O001 C056 Zn3 67.04(17) . 4_576 ?
O002 C056 Zn3 55.45(16) . 4_576 ?
C055 C056 Zn3 172.0(2) . 4_576 ?
C004 C005 C003 115.6(3) . . ?
C004 C005 C006 122.6(3) . . ?
C003 C005 C006 121.8(3) . . ?
C007 C010 C011 120.1(3) . . ?
C007 C010 H014 120.0 . . ?
C011 C010 H014 120.0 . . ?
C002 C004 C005 120.2(3) . . ?
C002 C004 H015 119.9 . . ?
C005 C004 H015 119.9 . . ?
O004 C045 O003 123.3(3) . . ?
O004 C045 C046 120.5(3) . . ?
O003 C045 C046 116.2(3) . . ?
O004 C045 Zn4 69.04(18) . 4_565 ?
O003 C045 Zn4 54.30(16) . 4_565 ?
C046 C045 Zn4 170.4(2) . 4_565 ?
C024 C026 C027 120.0(3) . . ?
C024 C026 H017 120.0 . . ?
C027 C026 H017 120.0 . . ?
N001 C002 C004 123.7(3) . . ?
N001 C002 H018 118.2 . . ?
C004 C002 H018 118.2 . . ?
C047 C046 C045 128.6(3) . . ?
C047 C046 Se01 111.1(2) . . ?
C045 C046 Se01 120.3(2) . . ?
C009 C008 C006 120.9(3) . . ?
C009 C008 H01A 119.6 . . ?
C006 C008 H01A 119.6 . . ?
C054 C055 C056 127.5(3) . . ?
C054 C055 Se02 111.7(2) . . ?
C056 C055 Se02 120.8(2) . . ?
C052 C053 C054 113.9(3) . . ?
C052 C053 H01C 123.1 . . ?
C054 C053 H01C 123.1 . . ?
N003 C024 C026 124.0(3) . . ?
N003 C024 H01D 118.0 . . ?
C026 C024 H01D 118.0 . . ?
C046 C047 C048 115.4(3) . . ?
C046 C047 H01E 122.3 . . ?
C048 C047 H01E 122.3 . . ?
C032 C030 C028 120.4(3) . . ?
C032 C030 H01F 119.8 . . ?
C028 C030 H01F 119.8 . . ?
C023 C025 C027 120.3(3) . . ?
C023 C025 H01G 119.8 . . ?
C027 C025 H01G 119.8 . . ?
C008 C009 C011 121.4(3) . . ?
C008 C009 H01H 119.3 . . ?
C011 C009 H01H 119.3 . . ?
C032 C033 C031 117.7(3) . . ?
C032 C033 C02A 121.0(3) . . ?
C031 C033 C02A 121.3(3) . . ?
C001 C003 C005 120.0(3) . . ?
C001 C003 H01J 120.0 . . ?
C005 C003 H01J 120.0 . . ?
C049 C048 C047 114.6(3) . . ?
C049 C048 H01K 122.7 . . ?
C047 C048 H01K 122.7 . . ?
C009 C011 C010 118.4(3) . . ?
C009 C011 C01A 120.4(3) . . ?
C010 C011 C01A 121.2(3) . . ?
C029 C031 C033 120.0(3) . . ?
C029 C031 H01M 120.0 . . ?
C033 C031 H01M 120.0 . . ?
N001 C001 C003 124.6(3) . . ?
N001 C001 H01N 117.7 . . ?
C003 C001 H01N 117.7 . . ?
C030 C032 C033 122.0(3) . . ?
C030 C032 H01O 119.0 . . ?
C033 C032 H01O 119.0 . . ?
N21B C01A C011 123.6(7) . . ?
N2A C01A C011 124.1(6) . . ?
N21B C01A S2B 117.2(7) . . ?
C011 C01A S2B 119.2(3) . . ?
N2A C01A S2A 113.8(6) . . ?
C011 C01A S2A 122.0(3) . . ?
N3B C02A C033 120.5(10) . . ?
N3A C02A C033 125.1(5) . . ?
N3B C02A S3B 119.9(10) . . ?
C033 C02A S3B 119.6(3) . . ?
N3A C02A S3A 111.8(5) . . ?
C033 C02A S3A 122.9(3) . . ?
C020 C018 C019 116.2(4) . . ?
C020 C018 C017 122.3(4) . . ?
C019 C018 C017 121.5(4) . . ?
N002 C021 C019 123.4(4) . . ?
N002 C021 H01S 118.3 . . ?
C019 C021 H01S 118.3 . . ?
N004 C044 C042 123.6(4) . . ?
N004 C044 H01T 118.2 . . ?
C042 C044 H01T 118.2 . . ?
N004 C043 C041 122.9(4) . . ?
N004 C043 H01U 118.6 . . ?
C041 C043 H01U 118.6 . . ?
N002 C022 C020 123.3(4) . . ?
N002 C022 H01V 118.3 . . ?
C020 C022 H01V 118.3 . . ?
C021 C019 C018 119.9(4) . . ?
C021 C019 H01W 120.1 . . ?
C018 C019 H01W 120.1 . . ?
C044 C042 C040 119.8(4) . . ?
C044 C042 H01X 120.1 . . ?
C040 C042 H01X 120.1 . . ?
C040 C041 C043 120.1(4) . . ?
C040 C041 H01Y 120.0 . . ?
C043 C041 H01Y 120.0 . . ?
C015 C017 C016 116.8(4) . . ?
C015 C017 C018 122.2(4) . . ?
C016 C017 C018 121.0(4) . . ?
C022 C020 C018 120.1(4) . . ?
C022 C020 H020 119.9 . . ?
C018 C020 H020 119.9 . . ?
C041 C040 C042 116.6(4) . . ?
C041 C040 C039 120.6(4) . . ?
C042 C040 C039 122.8(4) . . ?
C013 C012 C014 118.1(4) . . ?
C013 C012 C01D 121.5(5) . . ?
C014 C012 C01D 120.4(5) . . ?
N1B C01D C012 130.6(7) . . ?
N1A C01D C012 126.6(6) . . ?
N1A C01D S1A 115.3(5) . . ?
C012 C01D S1A 118.1(4) . . ?
N1B C01D S1B 110.3(6) . . ?
C012 C01D S1B 119.1(4) . . ?
C037 C039 C038 117.8(5) . . ?
C037 C039 C040 121.6(5) . . ?
C038 C039 C040 120.6(5) . . ?
C01C C01B N2A 108.6(5) . . ?
C01C C01B N1B 95.3(6) . . ?
C01C C01B S2B 126.7(5) . . ?
N1B C01B S2B 137.6(6) . . ?
C01C C01B S1A 121.4(4) . . ?
N2A C01B S1A 129.9(5) . . ?
C017 C015 C013 122.1(5) . . ?
C017 C015 H026 118.9 . . ?
C013 C015 H026 118.9 . . ?
C02C C02B N4A 102.3(6) . . ?
C02C C02B S3A 120.5(5) . . ?
N4A C02B S3A 137.2(6) . . ?
C02C C02B S4B 132.8(5) . . ?
C02C C02B N3B 104.7(8) . . ?
S4B C02B N3B 122.5(7) . . ?
C014 C016 C017 121.7(5) . . ?
C014 C016 H029 119.1 . . ?
C017 C016 H029 119.1 . . ?
C02B C02C N3A 107.7(6) . . ?
C02B C02C N4B 95.5(7) . . ?
C02B C02C S3B 123.0(5) . . ?
N4B C02C S3B 141.0(6) . . ?
C02B C02C S4A 123.9(5) . . ?
N3A C02C S4A 127.9(5) . . ?
C01B C01C N1A 105.0(6) . . ?
C01B C01C S2A 119.6(4) . . ?
N1A C01C S2A 135.4(5) . . ?
C01B C01C S1B 133.0(5) . . ?
C01B C01C N21B 102.1(7) . . ?
S1B C01C N21B 124.9(6) . . ?
C036 C034 C035 118.3(5) . . ?
C036 C034 C02D 120.3(6) . . ?
C035 C034 C02D 121.3(6) . . ?
N4B C02D C034 130.8(8) . . ?
N4A C02D C034 126.3(7) . . ?
N4A C02D S4A 115.6(5) . . ?
C034 C02D S4A 118.0(5) . . ?
N4B C02D S4B 111.3(7) . . ?
C034 C02D S4B 117.8(5) . . ?
C012 C013 C015 120.3(5) . . ?
C012 C013 H02F 119.9 . . ?
C015 C013 H02F 119.9 . . ?
C039 C038 C036 120.5(6) . . ?
C039 C038 H02G 119.8 . . ?
C036 C038 H02G 119.8 . . ?
C039 C037 C035 121.4(6) . . ?
C039 C037 H02I 119.3 . . ?
C035 C037 H02I 119.3 . . ?
C034 C035 C037 120.4(6) . . ?
C034 C035 H02J 119.8 . . ?
C037 C035 H02J 119.8 . . ?
C016 C014 C012 121.0(5) . . ?
C016 C014 H02K 119.5 . . ?
C012 C014 H02K 119.5 . . ?
C034 C036 C038 121.6(6) . . ?
C034 C036 H02L 119.2 . . ?
C038 C036 H02L 119.2 . . ?
C01D N1A C01C 114.9(7) . . ?
C01A N2A C01B 110.0(8) . . ?
C01B S1A C01D 83.4(3) . . ?
C01C S2A C01A 87.9(2) . . ?
C01C S1B C01D 79.4(3) . . ?
C01B S2B C01A 86.8(3) . . ?
C01D N1B C01B 122.0(9) . . ?
C01A N21B C01C 106.9(9) . . ?
C02C S4A C02D 81.5(3) . . ?
C02B S3A C02A 89.4(3) . . ?
C02A N3A C02C 109.9(6) . . ?
C02D N4A C02B 116.5(8) . . ?
C02C S3B C02A 89.2(3) . . ?
C02B S4B C02D 77.6(3) . . ?
C02D N4B C02C 122.7(10) . . ?
C02A N3B C02B 102.8(15) . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.121


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.251 0.040 470 192 ' '
2 0.487 0.254 0.035 111 39 ' '
3 0.010 0.749 -0.040 471 193 ' '
4 0.513 0.746 -0.035 111 40 ' '
5 1.010 0.751 0.460 470 189 ' '
6 0.513 0.754 0.465 111 40 ' '
7 -0.010 0.249 0.540 471 194 ' '
8 0.487 0.246 0.535 111 38 ' '
_platon_squeeze_details          
;
;


