#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051803.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051803
loop_
_publ_author_name
'Bokolinis, Georgios'
'Riis-Johannessen, T.'
'Jeffery, John C.'
'Rice, Craig R.'
_publ_section_title
;
 Synthesis and X-ray structures of cadmium-containing dinuclear double
 helicates derived from ligands containing N-oxide units
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              115
_journal_paper_doi               10.1039/b711039a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C65 H47 Cd2 Cl4 N17 O24 S4'
_chemical_formula_weight         1945.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.2420(10)
_cell_angle_beta                 99.9830(10)
_cell_angle_gamma                97.9550(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4892(8)
_cell_length_b                   13.6419(9)
_cell_length_c                   23.7577(16)
_cell_measurement_reflns_used    8475
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      48.302
_cell_measurement_theta_min      4.369
_cell_volume                     3619.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3° inω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27891
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.843338
_exptl_absorpt_correction_T_min  0.653110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         15653
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                9053
_reflns_number_total             15653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711039a.txt
_cod_data_source_block           craigzm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.03785(3) 0.74979(2) 0.270231(13) 0.02892(9) Uani 1 1 d . . .
Cd2 Cd 0.37171(3) 0.82880(2) 0.235602(14) 0.02772(9) Uani 1 1 d . . .
N11 N -0.0044(3) 0.6318(3) 0.34669(16) 0.0399(10) Uani 1 1 d . . .
C12 C -0.0236(4) 0.5325(4) 0.3390(2) 0.0483(14) Uani 1 1 d . . .
H12 H -0.0562 0.5030 0.3024 0.058 Uiso 1 1 calc R . .
C13 C 0.0023(5) 0.4713(5) 0.3824(3) 0.0602(16) Uani 1 1 d . . .
H13 H -0.0127 0.4026 0.3755 0.072 Uiso 1 1 calc R . .
C14 C 0.0516(6) 0.5165(5) 0.4368(3) 0.0657(18) Uani 1 1 d . . .
H14 H 0.0746 0.4779 0.4666 0.079 Uiso 1 1 calc R . .
C15 C 0.0664(5) 0.6177(5) 0.4467(2) 0.0585(16) Uani 1 1 d . . .
H15 H 0.0955 0.6482 0.4834 0.070 Uiso 1 1 calc R . .
C16 C 0.0370(4) 0.6738(4) 0.4007(2) 0.0387(12) Uani 1 1 d . . .
N21 N 0.0544(3) 0.8338(3) 0.35939(15) 0.0334(9) Uani 1 1 d . . .
C22 C 0.0487(4) 0.7824(4) 0.4073(2) 0.0376(12) Uani 1 1 d . . .
C23 C 0.0520(4) 0.8435(4) 0.4558(2) 0.0444(13) Uani 1 1 d . . .
H23 H 0.0490 0.8212 0.4919 0.053 Uiso 1 1 calc R . .
S24 S 0.06218(12) 0.96449(11) 0.44148(5) 0.0476(4) Uani 1 1 d . . .
C25 C 0.0622(4) 0.9301(4) 0.37005(19) 0.0346(11) Uani 1 1 d . . .
N31 N 0.0718(3) 0.9524(3) 0.27385(15) 0.0308(9) Uani 1 1 d . . .
C32 C 0.0736(4) 0.9989(3) 0.32570(19) 0.0331(11) Uani 1 1 d . . .
C33 C 0.0820(4) 1.1017(4) 0.3353(2) 0.0440(13) Uani 1 1 d . . .
H33 H 0.0811 1.1312 0.3714 0.053 Uiso 1 1 calc R . .
C34 C 0.0917(4) 1.1585(4) 0.2895(2) 0.0497(14) Uani 1 1 d . . .
H34 H 0.0990 1.2274 0.2944 0.060 Uiso 1 1 calc R . .
C35 C 0.0904(4) 1.1108(4) 0.2356(2) 0.0402(12) Uani 1 1 d . . .
H35 H 0.0961 1.1477 0.2042 0.048 Uiso 1 1 calc R . .
C36 C 0.0804(4) 1.0081(3) 0.22927(19) 0.0304(10) Uani 1 1 d . . .
N41 N 0.1116(3) 0.8686(3) 0.16395(15) 0.0275(8) Uani 1 1 d . . .
O41 O 0.1612(2) 0.8280(2) 0.21004(12) 0.0313(7) Uani 1 1 d . . .
C42 C 0.0684(4) 0.9565(3) 0.17110(19) 0.0287(10) Uani 1 1 d . . .
C43 C 0.0103(4) 0.9948(4) 0.1235(2) 0.0364(11) Uani 1 1 d . . .
H43 H -0.0209 1.0536 0.1277 0.044 Uiso 1 1 calc R . .
C44 C -0.0019(4) 0.9469(4) 0.0699(2) 0.0394(12) Uani 1 1 d . . .
H44 H -0.0422 0.9729 0.0382 0.047 Uiso 1 1 calc R . .
C45 C 0.0453(4) 0.8606(3) 0.0631(2) 0.0357(11) Uani 1 1 d . . .
H45 H 0.0390 0.8296 0.0266 0.043 Uiso 1 1 calc R . .
C46 C 0.1021(4) 0.8199(3) 0.11040(19) 0.0308(10) Uani 1 1 d . . .
N51 N 0.2455(3) 0.7085(3) 0.14128(15) 0.0307(9) Uani 1 1 d . . .
C52 C 0.1490(4) 0.7246(3) 0.10428(18) 0.0289(10) Uani 1 1 d . . .
C53 C 0.0935(4) 0.6546(4) 0.0583(2) 0.0383(12) Uani 1 1 d . . .
H53 H 0.0270 0.6672 0.0330 0.046 Uiso 1 1 calc R . .
C54 C 0.1384(5) 0.5684(4) 0.0514(2) 0.0430(13) Uani 1 1 d . . .
H54 H 0.1026 0.5219 0.0210 0.052 Uiso 1 1 calc R . .
C55 C 0.2365(4) 0.5497(4) 0.0891(2) 0.0403(12) Uani 1 1 d . . .
H55 H 0.2671 0.4904 0.0855 0.048 Uiso 1 1 calc R . .
C56 C 0.2885(4) 0.6233(3) 0.13309(19) 0.0330(11) Uani 1 1 d . . .
N61 N 0.4429(3) 0.6809(3) 0.21723(15) 0.0302(9) Uani 1 1 d . . .
C62 C 0.3967(4) 0.6137(3) 0.17392(19) 0.0309(11) Uani 1 1 d . . .
S63 S 0.47557(12) 0.51603(10) 0.17107(6) 0.0440(3) Uani 1 1 d . . .
C64 C 0.5727(4) 0.5677(4) 0.2306(2) 0.0423(13) Uani 1 1 d . . .
H64 H 0.6381 0.5399 0.2478 0.051 Uiso 1 1 calc R . .
C65 C 0.5428(4) 0.6557(3) 0.25041(19) 0.0331(11) Uani 1 1 d . . .
N71 N 0.5695(3) 0.8135(3) 0.30260(16) 0.0332(9) Uani 1 1 d . . .
C72 C 0.6032(4) 0.7231(3) 0.29979(19) 0.0319(11) Uani 1 1 d . . .
C73 C 0.6897(4) 0.6940(4) 0.3420(2) 0.0383(12) Uani 1 1 d . . .
H73 H 0.7112 0.6309 0.3390 0.046 Uiso 1 1 calc R . .
C74 C 0.7427(4) 0.7609(4) 0.3885(2) 0.0469(13) Uani 1 1 d . . .
H74 H 0.7981 0.7425 0.4178 0.056 Uiso 1 1 calc R . .
C75 C 0.7121(4) 0.8542(4) 0.3905(2) 0.0429(13) Uani 1 1 d . . .
H75 H 0.7489 0.9012 0.4204 0.051 Uiso 1 1 calc R . .
C76 C 0.6258(4) 0.8778(4) 0.3473(2) 0.0390(12) Uani 1 1 d . . .
H76 H 0.6055 0.9415 0.3492 0.047 Uiso 1 1 calc R . .
N81 N -0.1581(3) 0.8152(3) 0.22872(17) 0.0398(10) Uani 1 1 d . . .
C82 C -0.1917(4) 0.9001(4) 0.2476(2) 0.0436(13) Uani 1 1 d . . .
H82 H -0.1696 0.9211 0.2864 0.052 Uiso 1 1 calc R . .
C83 C -0.2577(4) 0.9577(4) 0.2119(3) 0.0508(14) Uani 1 1 d . . .
H83 H -0.2789 1.0160 0.2266 0.061 Uiso 1 1 calc R . .
C84 C -0.2914(4) 0.9266(4) 0.1539(2) 0.0525(15) Uani 1 1 d . . .
H84 H -0.3329 0.9651 0.1288 0.063 Uiso 1 1 calc R . .
C85 C -0.2626(4) 0.8385(4) 0.1341(2) 0.0463(13) Uani 1 1 d . . .
H85 H -0.2870 0.8152 0.0957 0.056 Uiso 1 1 calc R . .
C86 C -0.1957(4) 0.7837(4) 0.1726(2) 0.0373(12) Uani 1 1 d . . .
N91 N -0.0679(3) 0.6550(3) 0.18974(16) 0.0371(10) Uani 1 1 d . . .
C92 C -0.1622(4) 0.6889(4) 0.1552(2) 0.0394(12) Uani 1 1 d . . .
C93 C -0.2120(5) 0.6264(4) 0.1076(2) 0.0509(14) Uani 1 1 d . . .
H93 H -0.2741 0.6388 0.0794 0.061 Uiso 1 1 calc R . .
S94 S -0.14473(13) 0.52222(11) 0.10669(6) 0.0547(4) Uani 1 1 d . . .
C95 C -0.0491(4) 0.5686(4) 0.16930(19) 0.0358(12) Uani 1 1 d . . .
N101 N 0.1157(3) 0.5717(3) 0.24495(16) 0.0350(9) Uani 1 1 d . . .
C102 C 0.0500(4) 0.5200(4) 0.1973(2) 0.0396(12) Uani 1 1 d . . .
C103 C 0.0753(5) 0.4300(4) 0.1769(2) 0.0481(14) Uani 1 1 d . . .
H103 H 0.0276 0.3950 0.1444 0.058 Uiso 1 1 calc R . .
C104 C 0.1726(5) 0.3933(4) 0.2058(2) 0.0539(16) Uani 1 1 d . . .
H104 H 0.1918 0.3332 0.1925 0.065 Uiso 1 1 calc R . .
C105 C 0.2420(5) 0.4462(4) 0.2548(2) 0.0478(14) Uani 1 1 d . . .
H105 H 0.3081 0.4223 0.2746 0.057 Uiso 1 1 calc R . .
C106 C 0.2103(4) 0.5364(3) 0.2736(2) 0.0365(12) Uani 1 1 d . . .
N111 N 0.2920(3) 0.6917(3) 0.33504(15) 0.0312(9) Uani 1 1 d . . .
O111 O 0.2455(3) 0.7414(2) 0.29248(12) 0.0327(7) Uani 1 1 d . . .
C112 C 0.2791(4) 0.5897(3) 0.3283(2) 0.0336(11) Uani 1 1 d . . .
C113 C 0.3294(5) 0.5407(4) 0.3731(2) 0.0483(14) Uani 1 1 d . . .
H113 H 0.3178 0.4716 0.3701 0.058 Uiso 1 1 calc R . .
C114 C 0.3967(5) 0.5917(4) 0.4224(2) 0.0516(15) Uani 1 1 d . . .
H114 H 0.4343 0.5577 0.4514 0.062 Uiso 1 1 calc R . .
C115 C 0.4078(4) 0.6941(4) 0.4281(2) 0.0465(13) Uani 1 1 d . . .
H115 H 0.4520 0.7289 0.4616 0.056 Uiso 1 1 calc R . .
C116 C 0.3538(4) 0.7453(4) 0.38489(19) 0.0337(11) Uani 1 1 d . . .
N121 N 0.3709(3) 0.9070(3) 0.34515(15) 0.0318(9) Uani 1 1 d . . .
C122 C 0.3599(4) 0.8551(4) 0.3908(2) 0.0353(11) Uani 1 1 d . . .
C123 C 0.3592(4) 0.9032(4) 0.4446(2) 0.0437(13) Uani 1 1 d . . .
H123 H 0.3525 0.8667 0.4760 0.052 Uiso 1 1 calc R . .
C124 C 0.3686(4) 1.0051(4) 0.4500(2) 0.0481(14) Uani 1 1 d . . .
H124 H 0.3671 1.0375 0.4853 0.058 Uiso 1 1 calc R . .
C125 C 0.3803(4) 1.0595(4) 0.4037(2) 0.0453(13) Uani 1 1 d . . .
H125 H 0.3872 1.1284 0.4068 0.054 Uiso 1 1 calc R . .
C126 C 0.3812(4) 1.0059(4) 0.3515(2) 0.0350(11) Uani 1 1 d . . .
N131 N 0.3922(3) 1.0012(3) 0.25041(16) 0.0300(9) Uani 1 1 d . . .
C132 C 0.3922(4) 1.0536(3) 0.2987(2) 0.0344(11) Uani 1 1 d . . .
S133 S 0.40460(13) 1.17959(10) 0.29112(7) 0.0522(4) Uani 1 1 d . . .
C134 C 0.4070(4) 1.1580(4) 0.2203(2) 0.0493(14) Uani 1 1 d . . .
H134 H 0.4117 1.2069 0.1947 0.059 Uiso 1 1 calc R . .
C135 C 0.4009(4) 1.0585(3) 0.2060(2) 0.0347(11) Uani 1 1 d . . .
N141 N 0.4116(3) 0.9106(3) 0.14891(16) 0.0326(9) Uani 1 1 d . . .
C142 C 0.4024(4) 1.0082(3) 0.1494(2) 0.0338(11) Uani 1 1 d . . .
C143 C 0.3943(5) 1.0575(4) 0.0991(2) 0.0506(14) Uani 1 1 d . . .
H143 H 0.3897 1.1251 0.1004 0.061 Uiso 1 1 calc R . .
C144 C 0.3934(5) 1.0056(4) 0.0484(2) 0.0542(15) Uani 1 1 d . . .
H144 H 0.3831 1.0365 0.0144 0.065 Uiso 1 1 calc R . .
C145 C 0.4078(4) 0.9059(4) 0.0478(2) 0.0487(14) Uani 1 1 d . . .
H145 H 0.4115 0.8701 0.0138 0.058 Uiso 1 1 calc R . .
C146 C 0.4165(4) 0.8619(4) 0.0988(2) 0.0364(11) Uani 1 1 d . . .
H146 H 0.4263 0.7954 0.0985 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.21165(11) 0.25611(9) 0.05748(6) 0.0457(3) Uani 1 1 d . . .
O1A O 0.1427(4) 0.3291(3) 0.0366(2) 0.0984(17) Uani 1 1 d . . .
O1B O 0.2661(4) 0.2183(3) 0.01263(16) 0.0809(13) Uani 1 1 d . . .
O1C O 0.3037(3) 0.2995(3) 0.10472(14) 0.0532(10) Uani 1 1 d . . .
O1D O 0.1405(4) 0.1766(3) 0.0753(2) 0.1023(17) Uani 1 1 d . . .
Cl2 Cl 0.76215(13) 0.14964(11) 0.39314(6) 0.0550(4) Uani 1 1 d D . .
O2A O 0.8405(5) 0.2382(3) 0.4081(2) 0.1157(19) Uani 1 1 d D A .
O2B O 0.8008(10) 0.0979(6) 0.3470(4) 0.114(4) Uani 0.60 1 d PD A 1
O2C O 0.7443(9) 0.0863(5) 0.4371(3) 0.072(2) Uani 0.60 1 d PD A 1
O2D O 0.6519(6) 0.1800(8) 0.3706(5) 0.124(4) Uani 0.60 1 d PD A 1
O2E O 0.8410(14) 0.0800(8) 0.4153(6) 0.118(5) Uani 0.40 1 d PD A 2
O2F O 0.7062(12) 0.1176(9) 0.3363(4) 0.074(3) Uani 0.40 1 d PD A 2
O2G O 0.6688(11) 0.1529(16) 0.4237(6) 0.175(10) Uani 0.40 1 d PD A 2
Cl3 Cl 0.80741(12) 0.19556(10) 0.09157(6) 0.0502(3) Uani 1 1 d . . .
O3A O 0.8955(3) 0.2078(3) 0.14376(16) 0.0673(11) Uani 1 1 d . . .
O3B O 0.8261(4) 0.1150(3) 0.05543(17) 0.0743(13) Uani 1 1 d . . .
O3C O 0.8167(4) 0.2845(3) 0.0629(2) 0.0934(15) Uani 1 1 d . . .
O3D O 0.6896(3) 0.1748(3) 0.10503(18) 0.0714(12) Uani 1 1 d . . .
Cl4 Cl 0.26526(13) 0.30368(10) 0.45834(5) 0.0474(3) Uani 1 1 d D . .
O4A O 0.2699(10) 0.3028(8) 0.3985(3) 0.078(4) Uani 0.60 1 d PD B 1
O4B O 0.3323(9) 0.2300(6) 0.4827(3) 0.076(2) Uani 0.60 1 d PD B 1
O4C O 0.3285(10) 0.3980(5) 0.4860(3) 0.083(3) Uani 0.60 1 d PD B 1
O4D O 0.1533(6) 0.2878(9) 0.4684(4) 0.107(3) Uani 0.60 1 d PD B 1
O4E O 0.2065(13) 0.3188(12) 0.4011(5) 0.070(5) Uani 0.40 1 d PD B 2
O4F O 0.3844(8) 0.3138(16) 0.4638(6) 0.138(7) Uani 0.40 1 d PD B 2
O4G O 0.2276(19) 0.3724(10) 0.4970(5) 0.110(6) Uani 0.40 1 d PD B 2
O4H O 0.2137(13) 0.2052(7) 0.4711(4) 0.071(3) Uani 0.40 1 d PD B 2
C200 C 0.4521(5) 0.6497(5) 0.9485(2) 0.0652(17) Uani 1 1 d . . .
H20A H 0.4132 0.6023 0.9172 0.098 Uiso 1 1 calc R . .
H20B H 0.5343 0.6682 0.9455 0.098 Uiso 1 1 calc R . .
H20C H 0.4130 0.7075 0.9473 0.098 Uiso 1 1 calc R . .
N201 N 0.4459(7) 0.6075(5) 1.0004(2) 0.0860(19) Uani 1 1 d . . .
O202 O 0.3750(4) 0.5191(4) 0.9965(2) 0.0970(16) Uani 1 1 d . . .
O203 O 0.4920(4) 0.6525(3) 1.04669(18) 0.0738(13) Uani 1 1 d . . .
C204 C 0.6322(8) 0.4074(6) 0.4222(3) 0.115(3) Uani 1 1 d . . .
H20D H 0.6707 0.3508 0.4316 0.173 Uiso 1 1 calc R . .
H20E H 0.5549 0.3989 0.4330 0.173 Uiso 1 1 calc R . .
H20F H 0.6800 0.4662 0.4426 0.173 Uiso 1 1 calc R . .
N205 N 0.6188(5) 0.4169(3) 0.3617(2) 0.0582(14) Uani 1 1 d . . .
O206 O 0.7066(4) 0.4373(4) 0.3411(2) 0.1062(18) Uani 1 1 d . . .
O207 O 0.5211(5) 0.4060(4) 0.3323(2) 0.0995(16) Uani 1 1 d . . .
C208 C 0.7479(6) 0.2559(5) 0.2454(3) 0.075(2) Uani 1 1 d . . .
H20G H 0.8307 0.2691 0.2632 0.112 Uiso 1 1 calc R . .
H20H H 0.7358 0.2013 0.2166 0.112 Uiso 1 1 calc R . .
H20I H 0.7000 0.2393 0.2738 0.112 Uiso 1 1 calc R . .
N209 N 0.7136(4) 0.3431(4) 0.2190(2) 0.0512(12) Uani 1 1 d . . .
O210 O 0.7876(4) 0.4162(3) 0.22033(19) 0.0810(14) Uani 1 1 d . . .
O211 O 0.6093(4) 0.3409(3) 0.19684(18) 0.0674(11) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N91 Cd1 N21 153.11(12) . . ?
N91 Cd1 O111 116.40(12) . . ?
N21 Cd1 O111 88.43(11) . . ?
N91 Cd1 O41 87.43(11) . . ?
N21 Cd1 O41 114.70(12) . . ?
O111 Cd1 O41 62.63(10) . . ?
N91 Cd1 N11 99.59(13) . . ?
N21 Cd1 N11 67.93(13) . . ?
O111 Cd1 N11 91.28(11) . . ?
O41 Cd1 N11 153.09(11) . . ?
N91 Cd1 N81 67.44(13) . . ?
N21 Cd1 N81 93.29(12) . . ?
O111 Cd1 N81 159.03(11) . . ?
O41 Cd1 N81 97.98(11) . . ?
N11 Cd1 N81 108.73(12) . . ?
N61 Cd2 N131 153.21(12) . . ?
N61 Cd2 O41 117.11(11) . . ?
N131 Cd2 O41 87.61(11) . . ?
N61 Cd2 O111 88.09(11) . . ?
N131 Cd2 O111 114.15(11) . . ?
O41 Cd2 O111 62.15(10) . . ?
N61 Cd2 N141 98.55(12) . . ?
N131 Cd2 N141 68.38(12) . . ?
O41 Cd2 N141 92.64(10) . . ?
O111 Cd2 N141 153.86(11) . . ?
N61 Cd2 N71 66.78(13) . . ?
N131 Cd2 N71 95.16(12) . . ?
O41 Cd2 N71 155.98(10) . . ?
O111 Cd2 N71 95.29(11) . . ?
N141 Cd2 N71 110.59(11) . . ?
C12 N11 C16 117.7(4) . . ?
C12 N11 Cd1 125.5(3) . . ?
C16 N11 Cd1 112.7(3) . . ?
N11 C12 C13 123.7(5) . . ?
N11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 117.4(6) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N11 C16 C15 122.2(5) . . ?
N11 C16 C22 115.4(4) . . ?
C15 C16 C22 122.4(5) . . ?
C25 N21 C22 113.1(4) . . ?
C25 N21 Cd1 126.2(3) . . ?
C22 N21 Cd1 120.6(3) . . ?
C23 C22 N21 112.9(5) . . ?
C23 C22 C16 128.8(5) . . ?
N21 C22 C16 118.3(4) . . ?
C22 C23 S24 111.4(4) . . ?
C22 C23 H23 124.3 . . ?
S24 C23 H23 124.3 . . ?
C23 S24 C25 89.9(2) . . ?
N21 C25 C32 122.1(4) . . ?
N21 C25 S24 112.8(4) . . ?
C32 C25 S24 125.1(4) . . ?
C36 N31 C32 118.4(4) . . ?
N31 C32 C33 123.2(4) . . ?
N31 C32 C25 112.9(4) . . ?
C33 C32 C25 123.9(4) . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N31 C36 C35 121.7(4) . . ?
N31 C36 C42 118.4(4) . . ?
C35 C36 C42 119.7(4) . . ?
O41 N41 C42 119.0(3) . . ?
O41 N41 C46 119.1(3) . . ?
C42 N41 C46 121.9(4) . . ?
N41 O41 Cd1 119.6(2) . . ?
N41 O41 Cd2 122.8(2) . . ?
Cd1 O41 Cd2 117.56(12) . . ?
N41 C42 C43 118.6(4) . . ?
N41 C42 C36 120.9(4) . . ?
C43 C42 C36 120.4(4) . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
N41 C46 C45 118.5(4) . . ?
N41 C46 C52 120.4(4) . . ?
C45 C46 C52 121.0(4) . . ?
C56 N51 C52 117.9(4) . . ?
N51 C52 C53 121.5(4) . . ?
N51 C52 C46 119.5(4) . . ?
C53 C52 C46 119.0(4) . . ?
C54 C53 C52 119.3(4) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 120.3(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 117.3(4) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
N51 C56 C55 123.6(4) . . ?
N51 C56 C62 114.3(4) . . ?
C55 C56 C62 122.1(4) . . ?
C62 N61 C65 112.2(4) . . ?
C62 N61 Cd2 125.5(3) . . ?
C65 N61 Cd2 122.3(3) . . ?
N61 C62 C56 122.3(4) . . ?
N61 C62 S63 113.4(3) . . ?
C56 C62 S63 124.3(3) . . ?
C64 S63 C62 89.9(2) . . ?
C65 C64 S63 111.6(4) . . ?
C65 C64 H64 124.2 . . ?
S63 C64 H64 124.2 . . ?
C64 C65 N61 112.9(4) . . ?
C64 C65 C72 128.9(4) . . ?
N61 C65 C72 118.2(4) . . ?
C72 N71 C76 117.1(4) . . ?
C72 N71 Cd2 114.9(3) . . ?
C76 N71 Cd2 126.2(3) . . ?
N71 C72 C73 122.5(4) . . ?
N71 C72 C65 116.1(4) . . ?
C73 C72 C65 121.4(4) . . ?
C74 C73 C72 118.8(5) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C75 C74 C73 119.0(5) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 119.1(5) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
N71 C76 C75 123.4(5) . . ?
N71 C76 H76 118.3 . . ?
C75 C76 H76 118.3 . . ?
C82 N81 C86 117.4(4) . . ?
C82 N81 Cd1 125.3(3) . . ?
C86 N81 Cd1 111.3(3) . . ?
N81 C82 C83 123.2(5) . . ?
N81 C82 H82 118.4 . . ?
C83 C82 H82 118.4 . . ?
C82 C83 C84 118.7(5) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.6 . . ?
C85 C84 C83 119.2(5) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C84 C85 C86 119.1(5) . . ?
C84 C85 H85 120.5 . . ?
C86 C85 H85 120.5 . . ?
N81 C86 C85 122.3(5) . . ?
N81 C86 C92 115.1(4) . . ?
C85 C86 C92 122.5(5) . . ?
C95 N91 C92 111.7(4) . . ?
C95 N91 Cd1 127.6(3) . . ?
C92 N91 Cd1 120.7(3) . . ?
C93 C92 N91 113.5(5) . . ?
C93 C92 C86 128.0(5) . . ?
N91 C92 C86 118.4(4) . . ?
C92 C93 S94 110.8(4) . . ?
C92 C93 H93 124.6 . . ?
S94 C93 H93 124.6 . . ?
C93 S94 C95 89.9(3) . . ?
N91 C95 C102 121.4(4) . . ?
N91 C95 S94 114.1(4) . . ?
C102 C95 S94 124.4(4) . . ?
C106 N101 C102 119.8(4) . . ?
N101 C102 C103 122.2(5) . . ?
N101 C102 C95 114.0(4) . . ?
C103 C102 C95 123.8(5) . . ?
C104 C103 C102 118.6(5) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 119.9(5) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C104 C105 C106 118.5(5) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 H105 120.7 . . ?
N101 C106 C105 121.0(5) . . ?
N101 C106 C112 120.3(4) . . ?
C105 C106 C112 118.6(5) . . ?
O111 N111 C112 119.7(4) . . ?
O111 N111 C116 118.2(4) . . ?
C112 N111 C116 122.1(4) . . ?
N111 O111 Cd1 122.2(2) . . ?
N111 O111 Cd2 120.3(2) . . ?
Cd1 O111 Cd2 117.44(12) . . ?
C113 C112 N111 118.2(5) . . ?
C113 C112 C106 122.5(4) . . ?
N111 C112 C106 119.4(4) . . ?
C114 C113 C112 121.4(5) . . ?
C114 C113 H113 119.3 . . ?
C112 C113 H113 119.3 . . ?
C113 C114 C115 119.1(5) . . ?
C113 C114 H114 120.4 . . ?
C115 C114 H114 120.4 . . ?
C114 C115 C116 120.8(5) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
N111 C116 C115 118.3(4) . . ?
N111 C116 C122 119.7(4) . . ?
C115 C116 C122 122.0(5) . . ?
C126 N121 C122 119.0(4) . . ?
N121 C122 C123 121.1(5) . . ?
N121 C122 C116 119.4(4) . . ?
C123 C122 C116 119.5(4) . . ?
C124 C123 C122 119.0(5) . . ?
C124 C123 H123 120.5 . . ?
C122 C123 H123 120.5 . . ?
C125 C124 C123 120.7(5) . . ?
C125 C124 H124 119.6 . . ?
C123 C124 H124 119.6 . . ?
C124 C125 C126 116.8(5) . . ?
C124 C125 H125 121.6 . . ?
C126 C125 H125 121.6 . . ?
N121 C126 C125 123.4(5) . . ?
N121 C126 C132 113.7(4) . . ?
C125 C126 C132 122.9(5) . . ?
C132 N131 C135 112.7(4) . . ?
C132 N131 Cd2 127.0(3) . . ?
C135 N131 Cd2 120.3(3) . . ?
N131 C132 C126 121.4(4) . . ?
N131 C132 S133 112.6(4) . . ?
C126 C132 S133 126.0(3) . . ?
C134 S133 C132 90.1(2) . . ?
C135 C134 S133 110.6(4) . . ?
C135 C134 H134 124.7 . . ?
S133 C134 H134 124.7 . . ?
N131 C135 C134 114.1(4) . . ?
N131 C135 C142 117.8(4) . . ?
C134 C135 C142 128.2(4) . . ?
C146 N141 C142 118.1(4) . . ?
C146 N141 Cd2 124.5(3) . . ?
C142 N141 Cd2 115.9(3) . . ?
N141 C142 C143 121.5(4) . . ?
N141 C142 C135 115.8(4) . . ?
C143 C142 C135 122.7(4) . . ?
C144 C143 C142 119.3(5) . . ?
C144 C143 H143 120.4 . . ?
C142 C143 H143 120.4 . . ?
C143 C144 C145 119.6(5) . . ?
C143 C144 H144 120.2 . . ?
C145 C144 H144 120.2 . . ?
C146 C145 C144 118.2(5) . . ?
C146 C145 H145 120.9 . . ?
C144 C145 H145 120.9 . . ?
N141 C146 C145 123.1(5) . . ?
N141 C146 H146 118.4 . . ?
C145 C146 H146 118.4 . . ?
O1D Cl1 O1A 111.2(3) . . ?
O1D Cl1 O1B 108.0(3) . . ?
O1A Cl1 O1B 109.4(3) . . ?
O1D Cl1 O1C 109.5(3) . . ?
O1A Cl1 O1C 109.8(2) . . ?
O1B Cl1 O1C 109.0(2) . . ?
O2A Cl2 O2F 123.2(5) . . ?
O2A Cl2 O2G 107.3(8) . . ?
O2F Cl2 O2G 105.4(7) . . ?
O2A Cl2 O2D 104.1(5) . . ?
O2F Cl2 O2D 60.5(6) . . ?
O2G Cl2 O2D 56.2(7) . . ?
O2A Cl2 O2C 117.8(4) . . ?
O2F Cl2 O2C 118.9(5) . . ?
O2G Cl2 O2C 57.5(8) . . ?
O2D Cl2 O2C 108.6(5) . . ?
O2A Cl2 O2B 107.3(4) . . ?
O2F Cl2 O2B 47.4(6) . . ?
O2G Cl2 O2B 144.6(8) . . ?
O2D Cl2 O2B 107.5(6) . . ?
O2C Cl2 O2B 110.9(5) . . ?
O2A Cl2 O2E 99.5(6) . . ?
O2F Cl2 O2E 109.8(7) . . ?
O2G Cl2 O2E 111.7(9) . . ?
O2D Cl2 O2E 155.9(7) . . ?
O2C Cl2 O2E 54.4(6) . . ?
O2B Cl2 O2E 69.5(7) . . ?
O3B Cl3 O3C 109.9(3) . . ?
O3B Cl3 O3D 108.8(3) . . ?
O3C Cl3 O3D 109.2(3) . . ?
O3B Cl3 O3A 109.8(2) . . ?
O3C Cl3 O3A 109.5(3) . . ?
O3D Cl3 O3A 109.7(2) . . ?
O4F Cl4 O4D 163.7(7) . . ?
O4F Cl4 O4A 83.0(8) . . ?
O4D Cl4 O4A 112.8(6) . . ?
O4F Cl4 O4B 58.2(7) . . ?
O4D Cl4 O4B 110.4(5) . . ?
O4A Cl4 O4B 108.7(5) . . ?
O4F Cl4 O4G 112.4(9) . . ?
O4D Cl4 O4G 60.4(8) . . ?
O4A Cl4 O4G 132.4(6) . . ?
O4B Cl4 O4G 117.8(6) . . ?
O4F Cl4 O4C 65.2(8) . . ?
O4D Cl4 O4C 111.1(6) . . ?
O4A Cl4 O4C 108.1(6) . . ?
O4B Cl4 O4C 105.5(5) . . ?
O4G Cl4 O4C 50.9(7) . . ?
O4F Cl4 O4E 112.8(8) . . ?
O4D Cl4 O4E 83.5(7) . . ?
O4A Cl4 O4E 32.2(6) . . ?
O4B Cl4 O4E 134.8(6) . . ?
O4G Cl4 O4E 106.7(7) . . ?
O4C Cl4 O4E 108.9(8) . . ?
O4F Cl4 O4H 112.3(8) . . ?
O4D Cl4 O4H 59.9(6) . . ?
O4A Cl4 O4H 109.4(6) . . ?
O4B Cl4 O4H 54.8(5) . . ?
O4G Cl4 O4H 105.4(8) . . ?
O4C Cl4 O4H 141.8(5) . . ?
O4E Cl4 O4H 106.7(8) . . ?
N201 C200 H20A 109.5 . . ?
N201 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
N201 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
O203 N201 O202 122.0(6) . . ?
O203 N201 C200 121.9(7) . . ?
O202 N201 C200 115.6(6) . . ?
N205 C204 H20D 109.5 . . ?
N205 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
N205 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
O207 N205 O206 120.7(6) . . ?
O207 N205 C204 120.3(6) . . ?
O206 N205 C204 119.1(7) . . ?
N209 C208 H20G 109.5 . . ?
N209 C208 H20H 109.5 . . ?
H20G C208 H20H 109.5 . . ?
N209 C208 H20I 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
O210 N209 O211 122.1(5) . . ?
O210 N209 C208 119.8(6) . . ?
O211 N209 C208 118.1(5) . . ?
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 N91 2.299(4) . ?
Cd1 N21 2.315(4) . ?
Cd1 O111 2.373(3) . ?
Cd1 O41 2.377(3) . ?
Cd1 N11 2.558(4) . ?
Cd1 N81 2.593(4) . ?
Cd2 N61 2.326(3) . ?
Cd2 N131 2.331(4) . ?
Cd2 O41 2.388(3) . ?
Cd2 O111 2.395(3) . ?
Cd2 N141 2.478(4) . ?
Cd2 N71 2.580(4) . ?
N11 C12 1.339(6) . ?
N11 C16 1.353(6) . ?
C12 C13 1.382(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9300 . ?
C16 C22 1.466(7) . ?
N21 C25 1.312(6) . ?
N21 C22 1.376(6) . ?
C22 C23 1.375(6) . ?
C23 S24 1.697(5) . ?
C23 H23 0.9300 . ?
S24 C25 1.735(4) . ?
C25 C32 1.461(6) . ?
N31 C36 1.347(5) . ?
N31 C32 1.349(5) . ?
C32 C33 1.395(6) . ?
C33 C34 1.382(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.401(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(6) . ?
C35 H35 0.9300 . ?
C36 C42 1.491(6) . ?
N41 O41 1.331(4) . ?
N41 C42 1.371(5) . ?
N41 C46 1.382(5) . ?
C42 C43 1.379(6) . ?
C43 C44 1.372(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.384(6) . ?
C45 H45 0.9300 . ?
C46 C52 1.484(6) . ?
N51 C56 1.341(5) . ?
N51 C52 1.342(5) . ?
C52 C53 1.408(6) . ?
C53 C54 1.361(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.377(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(6) . ?
C55 H55 0.9300 . ?
C56 C62 1.465(6) . ?
N61 C62 1.323(5) . ?
N61 C65 1.373(6) . ?
C62 S63 1.717(4) . ?
S63 C64 1.693(5) . ?
C64 C65 1.373(6) . ?
C64 H64 0.9300 . ?
C65 C72 1.457(6) . ?
N71 C72 1.344(6) . ?
N71 C76 1.348(6) . ?
C72 C73 1.400(6) . ?
C73 C74 1.385(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.368(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.383(7) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
N81 C82 1.348(6) . ?
N81 C86 1.353(6) . ?
C82 C83 1.388(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.391(7) . ?
C83 H83 0.9300 . ?
C84 C85 1.368(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.408(7) . ?
C85 H85 0.9300 . ?
C86 C92 1.457(7) . ?
N91 C95 1.309(6) . ?
N91 C92 1.391(6) . ?
C92 C93 1.366(7) . ?
C93 S94 1.710(6) . ?
C93 H93 0.9300 . ?
S94 C95 1.719(5) . ?
C95 C102 1.475(7) . ?
N101 C106 1.342(6) . ?
N101 C102 1.347(6) . ?
C102 C103 1.380(7) . ?
C103 C104 1.379(7) . ?
C103 H103 0.9300 . ?
C104 C105 1.392(7) . ?
C104 H104 0.9300 . ?
C105 C106 1.402(6) . ?
C105 H105 0.9300 . ?
C106 C112 1.489(7) . ?
N111 O111 1.325(4) . ?
N111 C112 1.376(6) . ?
N111 C116 1.381(6) . ?
C112 C113 1.374(7) . ?
C113 C114 1.378(7) . ?
C113 H113 0.9300 . ?
C114 C115 1.381(7) . ?
C114 H114 0.9300 . ?
C115 C116 1.382(6) . ?
C115 H115 0.9300 . ?
C116 C122 1.488(6) . ?
N121 C126 1.336(6) . ?
N121 C122 1.343(6) . ?
C122 C123 1.404(6) . ?
C123 C124 1.377(7) . ?
C123 H123 0.9300 . ?
C124 C125 1.375(7) . ?
C124 H124 0.9300 . ?
C125 C126 1.407(6) . ?
C125 H125 0.9300 . ?
C126 C132 1.461(6) . ?
N131 C132 1.318(5) . ?
N131 C135 1.357(5) . ?
C132 S133 1.727(5) . ?
S133 C134 1.697(5) . ?
C134 C135 1.370(6) . ?
C134 H134 0.9300 . ?
C135 C142 1.479(6) . ?
N141 C146 1.344(5) . ?
N141 C142 1.349(5) . ?
C142 C143 1.399(6) . ?
C143 C144 1.360(7) . ?
C143 H143 0.9300 . ?
C144 C145 1.392(7) . ?
C144 H144 0.9300 . ?
C145 C146 1.377(6) . ?
C145 H145 0.9300 . ?
C146 H146 0.9300 . ?
Cl1 O1D 1.397(4) . ?
Cl1 O1A 1.415(4) . ?
Cl1 O1B 1.433(4) . ?
Cl1 O1C 1.439(4) . ?
Cl2 O2A 1.392(4) . ?
Cl2 O2F 1.409(8) . ?
Cl2 O2G 1.400(10) . ?
Cl2 O2D 1.413(7) . ?
Cl2 O2C 1.417(6) . ?
Cl2 O2B 1.437(6) . ?
Cl2 O2E 1.460(9) . ?
Cl3 O3B 1.419(4) . ?
Cl3 O3C 1.425(4) . ?
Cl3 O3D 1.439(4) . ?
Cl3 O3A 1.444(4) . ?
Cl4 O4F 1.339(9) . ?
Cl4 O4D 1.340(7) . ?
Cl4 O4A 1.432(8) . ?
Cl4 O4B 1.436(6) . ?
Cl4 O4G 1.436(9) . ?
Cl4 O4C 1.447(7) . ?
Cl4 O4E 1.450(10) . ?
Cl4 O4H 1.462(8) . ?
C200 N201 1.398(7) . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
N201 O203 1.224(6) . ?
N201 O202 1.348(7) . ?
C204 N205 1.436(8) . ?
C204 H20D 0.9600 . ?
C204 H20E 0.9600 . ?
C204 H20F 0.9600 . ?
N205 O207 1.199(6) . ?
N205 O206 1.202(5) . ?
C208 N209 1.447(7) . ?
C208 H20G 0.9600 . ?
C208 H20H 0.9600 . ?
C208 H20I 0.9600 . ?
N209 O210 1.213(5) . ?
N209 O211 1.218(5) . ?
