#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051802.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_7051802
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            'C50 H42 Cd2 Cl4 N10 O20 S4'
_chemical_formula_weight         1597.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.065(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.568(4)
_cell_length_b                   12.894(2)
_cell_length_c                   21.345(4)
_cell_measurement_reflns_used    12765
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      48.838
_cell_measurement_theta_min      4.449
_cell_volume                     6092.7(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64281
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.789877
_exptl_absorpt_correction_T_min  0.658630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         13984
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                8783
_reflns_number_total             13984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711039a.txt
_cod_data_source_block           CRRCIF1
_cod_original_cell_volume        6093(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.237380(15) 0.73233(3) 0.138631(17) 0.03619(10) Uani 1 1 d . . .
Cd2 Cd 0.233978(15) 0.67561(3) 0.322830(17) 0.03806(10) Uani 1 1 d . . .
N11 N 0.32753(18) 0.6682(3) 0.1390(2) 0.0446(10) Uani 1 1 d . . .
C12 C 0.3310(2) 0.5676(5) 0.1370(2) 0.0507(14) Uani 1 1 d . . .
S13 S 0.39811(8) 0.52319(17) 0.13350(9) 0.0823(6) Uani 1 1 d . . .
C14 C 0.4220(3) 0.6476(6) 0.1342(3) 0.080(2) Uani 1 1 d . . .
H25 H 0.4596 0.6665 0.1327 0.095 Uiso 1 1 calc R . .
C15 C 0.3794(3) 0.7156(5) 0.1372(3) 0.0603(16) Uani 1 1 d . . .
C16 C 0.3853(3) 0.8299(6) 0.1373(4) 0.081(2) Uani 1 1 d . . .
H40A H 0.4140 0.8520 0.1791 0.121 Uiso 1 1 calc R . .
H40B H 0.3468 0.8611 0.1311 0.121 Uiso 1 1 calc R . .
H40C H 0.3990 0.8506 0.1016 0.121 Uiso 1 1 calc R . .
N21 N 0.22954(18) 0.5423(3) 0.13533(19) 0.0406(10) Uani 1 1 d . . .
C22 C 0.2822(2) 0.4968(4) 0.1407(2) 0.0463(12) Uani 1 1 d . . .
C23 C 0.2922(3) 0.3918(5) 0.1524(3) 0.0611(16) Uani 1 1 d . . .
H41 H 0.3292 0.3622 0.1562 0.073 Uiso 1 1 calc R . .
C24 C 0.2456(3) 0.3323(5) 0.1581(3) 0.0650(17) Uani 1 1 d . . .
H28 H 0.2505 0.2610 0.1646 0.078 Uiso 1 1 calc R . .
C25 C 0.1924(3) 0.3778(4) 0.1542(3) 0.0566(14) Uani 1 1 d . . .
H20 H 0.1610 0.3384 0.1587 0.068 Uiso 1 1 calc R . .
C26 C 0.1856(2) 0.4841(4) 0.1433(2) 0.0412(11) Uani 1 1 d . . .
N31 N 0.13217(16) 0.6219(3) 0.17946(18) 0.0350(9) Uani 1 1 d . . .
O31 O 0.18674(13) 0.6658(2) 0.20773(15) 0.0350(7) Uani 1 1 d . . .
C32 C 0.1289(2) 0.5320(4) 0.1438(2) 0.0399(11) Uani 1 1 d . . .
C33 C 0.0726(2) 0.4888(4) 0.1133(3) 0.0546(14) Uani 1 1 d . . .
H42 H 0.0686 0.4288 0.0880 0.066 Uiso 1 1 calc R . .
C34 C 0.0219(3) 0.5350(5) 0.1204(3) 0.0606(16) Uani 1 1 d . . .
H33 H -0.0161 0.5065 0.0993 0.073 Uiso 1 1 calc R . .
C35 C 0.0279(2) 0.6224(4) 0.1584(3) 0.0522(14) Uani 1 1 d . . .
H31 H -0.0061 0.6510 0.1644 0.063 Uiso 1 1 calc R . .
C36 C 0.0836(2) 0.6687(4) 0.1880(3) 0.0404(11) Uani 1 1 d . . .
N41 N 0.14102(18) 0.7822(3) 0.2805(2) 0.0450(10) Uani 1 1 d . . .
C42 C 0.1474(2) 0.8751(4) 0.3110(3) 0.0566(15) Uani 1 1 d . . .
C43 C 0.1052(3) 0.9523(5) 0.2912(4) 0.077(2) Uani 1 1 d . . .
H39 H 0.1109 1.0148 0.3143 0.092 Uiso 1 1 calc R . .
C44 C 0.0547(3) 0.9357(5) 0.2368(4) 0.071(2) Uani 1 1 d . . .
H56 H 0.0249 0.9866 0.2232 0.085 Uiso 1 1 calc R . .
C45 C 0.0475(2) 0.8422(4) 0.2016(3) 0.0600(16) Uani 1 1 d . . .
H52 H 0.0141 0.8305 0.1634 0.072 Uiso 1 1 calc R . .
C46 C 0.0924(2) 0.7671(4) 0.2259(3) 0.0447(12) Uani 1 1 d . . .
N51 N 0.2536(2) 0.8310(4) 0.3788(2) 0.0614(13) Uani 1 1 d . . .
C52 C 0.2066(3) 0.8938(5) 0.3664(3) 0.0627(16) Uani 1 1 d . . .
S53 S 0.22054(10) 1.00314(15) 0.41348(10) 0.0866(6) Uani 1 1 d . . .
C54 C 0.2936(4) 0.9637(6) 0.4516(4) 0.095(3) Uani 1 1 d . . .
H57 H 0.3228 1.0015 0.4842 0.114 Uiso 1 1 calc R . .
C55 C 0.3036(3) 0.8706(6) 0.4282(3) 0.078(2) Uani 1 1 d . . .
C56 C 0.3616(3) 0.8148(8) 0.4525(4) 0.109(3) Uani 1 1 d . . .
H59A H 0.3627 0.7636 0.4203 0.164 Uiso 1 1 calc R . .
H59B H 0.3658 0.7813 0.4940 0.164 Uiso 1 1 calc R . .
H59C H 0.3942 0.8630 0.4591 0.164 Uiso 1 1 calc R . .
N61 N 0.14982(18) 0.8085(3) 0.0770(2) 0.0394(9) Uani 1 1 d . . .
C62 C 0.1425(2) 0.9041(4) 0.0944(3) 0.0495(13) Uani 1 1 d . . .
S63 S 0.07801(8) 0.96058(15) 0.04217(12) 0.0978(8) Uani 1 1 d . . .
C64 C 0.0616(3) 0.8519(6) -0.0059(4) 0.087(2) Uani 1 1 d . . .
H58 H 0.0279 0.8443 -0.0443 0.104 Uiso 1 1 calc R . .
C65 C 0.1048(2) 0.7769(5) 0.0195(3) 0.0527(14) Uani 1 1 d . . .
C66 C 0.1064(3) 0.6740(5) -0.0103(3) 0.0624(16) Uani 1 1 d . . .
H30A H 0.1475 0.6514 0.0015 0.094 Uiso 1 1 calc R . .
H30B H 0.0884 0.6787 -0.0579 0.094 Uiso 1 1 calc R . .
H30C H 0.0842 0.6252 0.0063 0.094 Uiso 1 1 calc R . .
N71 N 0.23856(17) 0.9091(3) 0.1814(2) 0.0414(10) Uani 1 1 d . . .
C72 C 0.1862(2) 0.9577(4) 0.1523(3) 0.0480(13) Uani 1 1 d . . .
C73 C 0.1716(3) 1.0509(4) 0.1752(3) 0.0603(16) Uani 1 1 d . . .
H35 H 0.1347 1.0828 0.1533 0.072 Uiso 1 1 calc R . .
C74 C 0.2120(3) 1.0945(5) 0.2298(3) 0.0649(17) Uani 1 1 d . . .
H32 H 0.2031 1.1570 0.2461 0.078 Uiso 1 1 calc R . .
C75 C 0.2667(3) 1.0461(4) 0.2615(3) 0.0574(15) Uani 1 1 d . . .
H27 H 0.2952 1.0759 0.2988 0.069 Uiso 1 1 calc R . .
C76 C 0.2785(2) 0.9517(4) 0.2364(3) 0.0444(12) Uani 1 1 d . . .
N81 N 0.33553(17) 0.7934(3) 0.2793(2) 0.0433(10) Uani 1 1 d . . .
O81 O 0.28330(13) 0.7440(2) 0.25424(15) 0.0374(7) Uani 1 1 d . . .
C82 C 0.3360(2) 0.8984(4) 0.2720(3) 0.0468(12) Uani 1 1 d . . .
C83 C 0.3908(2) 0.9485(5) 0.2987(3) 0.0636(17) Uani 1 1 d . . .
H43 H 0.3928 1.0202 0.2955 0.076 Uiso 1 1 calc R . .
C84 C 0.4427(3) 0.8920(6) 0.3301(4) 0.079(2) Uani 1 1 d . . .
H36 H 0.4795 0.9263 0.3467 0.095 Uiso 1 1 calc R . .
C85 C 0.4408(3) 0.7868(6) 0.3370(3) 0.0694(19) Uani 1 1 d . . .
H44 H 0.4761 0.7497 0.3578 0.083 Uiso 1 1 calc R . .
C86 C 0.3855(2) 0.7357(5) 0.3127(3) 0.0494(13) Uani 1 1 d . . .
N91 N 0.33126(18) 0.5843(3) 0.32961(19) 0.0413(10) Uani 1 1 d . . .
C92 C 0.3800(2) 0.6236(5) 0.3187(3) 0.0480(13) Uani 1 1 d . . .
C93 C 0.4255(3) 0.5572(5) 0.3123(3) 0.0603(16) Uani 1 1 d . . .
H34 H 0.4590 0.5845 0.3047 0.072 Uiso 1 1 calc R . .
C94 C 0.4197(3) 0.4530(6) 0.3174(3) 0.075(2) Uani 1 1 d . . .
H38 H 0.4496 0.4088 0.3139 0.089 Uiso 1 1 calc R . .
C95 C 0.3703(3) 0.4134(5) 0.3275(3) 0.0644(17) Uani 1 1 d . . .
H24 H 0.3661 0.3421 0.3309 0.077 Uiso 1 1 calc R . .
C96 C 0.3260(3) 0.4809(4) 0.3327(2) 0.0493(13) Uani 1 1 d . . .
N101 N 0.22133(19) 0.4996(3) 0.32921(19) 0.0433(10) Uani 1 1 d . . .
C102 C 0.2690(3) 0.4424(4) 0.3385(2) 0.0458(12) Uani 1 1 d . . .
S103 S 0.25980(9) 0.31607(13) 0.35718(9) 0.0715(5) Uani 1 1 d . . .
C104 C 0.1878(3) 0.3433(5) 0.3517(3) 0.073(2) Uani 1 1 d . . .
H54 H 0.1612 0.2950 0.3587 0.087 Uiso 1 1 calc R . .
C105 C 0.1740(3) 0.4432(5) 0.3361(3) 0.0567(15) Uani 1 1 d . . .
C106 C 0.1128(3) 0.4938(5) 0.3249(3) 0.0677(18) Uani 1 1 d . . .
H37A H 0.0859 0.4777 0.2808 0.102 Uiso 1 1 calc R . .
H37B H 0.1178 0.5676 0.3297 0.102 Uiso 1 1 calc R . .
H37C H 0.0963 0.4679 0.3572 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.23800(7) 0.86445(17) -0.01871(8) 0.0801(5) Uani 1 1 d . . .
O1A O 0.2229(3) 0.9484(5) 0.0134(3) 0.111(2) Uani 1 1 d . . .
O1B O 0.2530(2) 0.7756(4) 0.0246(2) 0.0827(15) Uani 1 1 d . . .
O1C O 0.1880(2) 0.8385(4) -0.0771(2) 0.0933(17) Uani 1 1 d . . .
O1D O 0.2869(2) 0.8904(5) -0.0408(2) 0.0991(19) Uani 1 1 d . . .
Cl2 Cl 0.44236(16) 0.3606(3) 0.95323(18) 0.0746(9) Uiso 0.50 1 d PD . .
O2A O 0.4731(7) 0.2594(10) 0.9719(9) 0.199(8) Uiso 0.50 1 d PD . .
O2B O 0.4819(5) 0.4226(9) 0.9256(6) 0.119(4) Uiso 0.50 1 d PD . .
O2C O 0.4432(5) 0.4006(9) 1.0123(5) 0.115(4) Uiso 0.50 1 d PD . .
O2D O 0.3851(3) 0.3473(6) 0.9040(4) 0.067(2) Uiso 0.50 1 d PD . .
Cl3A Cl 0.42192(12) 0.1852(2) 0.20380(15) 0.0576(7) Uiso 0.60 1 d PD A 1
O3A O 0.4214(6) 0.2529(9) 0.1514(6) 0.151(5) Uiso 0.60 1 d PD A 1
O3B O 0.3642(3) 0.1854(6) 0.2172(4) 0.077(2) Uiso 0.60 1 d PD A 1
O3C O 0.4648(6) 0.2420(11) 0.2633(7) 0.201(7) Uiso 0.60 1 d PD A 1
O3D O 0.4441(5) 0.0872(7) 0.2002(6) 0.116(4) Uiso 0.60 1 d PD A 1
Cl3B Cl 0.4191(2) 0.1856(4) 0.2288(3) 0.0682(12) Uiso 0.40 1 d PD B 2
O3E O 0.4262(7) 0.1961(12) 0.2970(5) 0.120(5) Uiso 0.40 1 d PD B 2
O3F O 0.4340(5) 0.2791(7) 0.1998(5) 0.067(3) Uiso 0.40 1 d PD B 2
O3G O 0.3556(4) 0.1549(8) 0.1902(5) 0.059(3) Uiso 0.40 1 d PD B 2
O3H O 0.4601(4) 0.0989(7) 0.2328(5) 0.057(3) Uiso 0.40 1 d PD B 2
Cl4 Cl 0.04087(7) 0.22990(11) 0.19478(8) 0.0613(4) Uani 1 1 d . . .
O4A O 0.0790(5) 0.1913(9) 0.2553(5) 0.084(3) Uani 0.50 1 d P C 1
O4B O 0.0344(6) 0.3379(8) 0.1982(7) 0.090(4) Uani 0.50 1 d P C 1
O4C O 0.0626(4) 0.2135(7) 0.1380(5) 0.067(2) Uani 0.50 1 d P C 1
O4D O -0.0176(4) 0.1779(8) 0.1809(5) 0.070(2) Uani 0.50 1 d P C 1
O4E O 0.0988(5) 0.2688(11) 0.2046(8) 0.125(5) Uani 0.50 1 d P C 2
O4F O -0.0024(6) 0.3106(12) 0.1752(8) 0.114(5) Uani 0.50 1 d P C 2
O4G O 0.0322(9) 0.1448(10) 0.1541(7) 0.176(9) Uani 0.50 1 d P C 2
O4H O 0.0502(8) 0.2021(14) 0.2648(9) 0.181(7) Uani 0.50 1 d P C 2
Cl5 Cl 0.89818(15) 0.7328(2) 0.01973(13) 0.0616(8) Uani 0.50 1 d PD . .
O5A O 0.8594(4) 0.7920(7) -0.0342(5) 0.106(4) Uani 0.50 1 d PD . .
O5B O 0.8784(5) 0.6521(10) 0.0411(7) 0.155(6) Uani 0.50 1 d PD . .
O5C O 0.9493(5) 0.6881(10) 0.0042(5) 0.149(6) Uani 0.50 1 d PD . .
O5D O 0.9293(5) 0.8107(8) 0.0710(5) 0.126(5) Uani 0.50 1 d PD . .
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
N61 Cd1 N11 145.68(14) . . ?
N61 Cd1 O81 125.98(13) . . ?
N11 Cd1 O81 85.76(13) . . ?
N61 Cd1 O31 87.99(13) . . ?
N11 Cd1 O31 122.56(13) . . ?
O81 Cd1 O31 60.81(10) . . ?
N61 Cd1 N71 72.75(14) . . ?
N11 Cd1 N71 116.41(15) . . ?
O81 Cd1 N71 66.72(12) . . ?
O31 Cd1 N71 92.82(12) . . ?
N61 Cd1 N21 111.88(14) . . ?
N11 Cd1 N21 72.47(15) . . ?
O81 Cd1 N21 95.60(12) . . ?
O31 Cd1 N21 66.73(12) . . ?
N71 Cd1 N21 158.30(13) . . ?
N61 Cd1 O1B 76.12(14) . . ?
N11 Cd1 O1B 69.84(14) . . ?
O81 Cd1 O1B 143.05(13) . . ?
O31 Cd1 O1B 156.13(13) . . ?
N71 Cd1 O1B 99.16(15) . . ?
N21 Cd1 O1B 102.54(15) . . ?
N51 Cd2 N101 146.86(17) . . ?
N51 Cd2 O31 122.32(16) . . ?
N101 Cd2 O31 89.07(12) . . ?
N51 Cd2 O81 86.68(15) . . ?
N101 Cd2 O81 120.86(13) . . ?
O31 Cd2 O81 61.24(10) . . ?
N51 Cd2 N41 72.60(16) . . ?
N101 Cd2 N41 116.91(15) . . ?
O31 Cd2 N41 66.57(13) . . ?
O81 Cd2 N41 97.46(13) . . ?
N51 Cd2 N91 111.01(15) . . ?
N101 Cd2 N91 70.82(15) . . ?
O31 Cd2 N91 97.50(11) . . ?
O81 Cd2 N91 64.90(12) . . ?
N41 Cd2 N91 161.13(13) . . ?
C12 N11 C15 112.0(5) . . ?
C12 N11 Cd1 115.5(4) . . ?
C15 N11 Cd1 132.4(4) . . ?
N11 C12 C22 123.3(5) . . ?
N11 C12 S13 113.9(4) . . ?
C22 C12 S13 122.7(4) . . ?
C14 S13 C12 89.5(3) . . ?
C15 C14 S13 111.4(5) . . ?
C14 C15 N11 113.2(6) . . ?
C14 C15 C16 125.2(6) . . ?
N11 C15 C16 121.6(5) . . ?
C26 N21 C22 118.5(4) . . ?
C26 N21 Cd1 127.6(3) . . ?
C22 N21 Cd1 112.1(3) . . ?
N21 C22 C23 122.7(5) . . ?
N21 C22 C12 115.8(5) . . ?
C23 C22 C12 121.4(5) . . ?
C24 C23 C22 117.9(6) . . ?
C25 C24 C23 120.0(6) . . ?
C24 C25 C26 119.1(6) . . ?
N21 C26 C25 121.7(5) . . ?
N21 C26 C32 120.6(4) . . ?
C25 C26 C32 117.6(5) . . ?
O31 N31 C36 118.2(4) . . ?
O31 N31 C32 117.9(4) . . ?
C36 N31 C32 123.9(4) . . ?
N31 O31 Cd2 122.3(2) . . ?
N31 O31 Cd1 119.0(2) . . ?
Cd2 O31 Cd1 118.66(12) . . ?
N31 C32 C33 117.7(5) . . ?
N31 C32 C26 118.5(4) . . ?
C33 C32 C26 123.7(5) . . ?
C32 C33 C34 119.9(5) . . ?
C35 C34 C33 120.1(5) . . ?
C34 C35 C36 121.1(5) . . ?
N31 C36 C35 117.2(5) . . ?
N31 C36 C46 119.1(4) . . ?
C35 C36 C46 123.6(5) . . ?
C46 N41 C42 118.1(5) . . ?
C46 N41 Cd2 128.5(3) . . ?
C42 N41 Cd2 112.2(3) . . ?
N41 C42 C43 123.3(6) . . ?
N41 C42 C52 116.2(5) . . ?
C43 C42 C52 120.3(6) . . ?
C44 C43 C42 118.6(6) . . ?
C43 C44 C45 120.1(6) . . ?
C46 C45 C44 117.4(6) . . ?
N41 C46 C45 122.4(5) . . ?
N41 C46 C36 121.2(4) . . ?
C45 C46 C36 116.4(5) . . ?
C52 N51 C55 111.3(5) . . ?
C52 N51 Cd2 115.1(4) . . ?
C55 N51 Cd2 133.3(5) . . ?
N51 C52 C42 123.0(5) . . ?
N51 C52 S53 114.3(5) . . ?
C42 C52 S53 122.5(5) . . ?
C52 S53 C54 89.6(3) . . ?
C55 C54 S53 111.2(5) . . ?
C54 C55 N51 113.6(7) . . ?
C54 C55 C56 124.2(7) . . ?
N51 C55 C56 122.3(6) . . ?
C62 N61 C65 113.1(4) . . ?
C62 N61 Cd1 115.2(3) . . ?
C65 N61 Cd1 131.3(4) . . ?
N61 C62 C72 123.5(4) . . ?
N61 C62 S63 112.9(4) . . ?
C72 C62 S63 123.6(4) . . ?
C64 S63 C62 90.6(3) . . ?
C65 C64 S63 110.9(5) . . ?
C64 C65 N61 112.5(5) . . ?
C64 C65 C66 125.9(5) . . ?
N61 C65 C66 121.5(5) . . ?
C72 N71 C76 118.3(4) . . ?
C72 N71 Cd1 111.9(3) . . ?
C76 N71 Cd1 128.3(3) . . ?
N71 C72 C73 123.2(5) . . ?
N71 C72 C62 115.9(5) . . ?
C73 C72 C62 120.9(5) . . ?
C74 C73 C72 118.6(5) . . ?
C73 C74 C75 119.9(6) . . ?
C74 C75 C76 118.8(5) . . ?
N71 C76 C75 121.3(5) . . ?
N71 C76 C82 120.2(5) . . ?
C75 C76 C82 118.5(5) . . ?
O81 N81 C82 118.3(4) . . ?
O81 N81 C86 117.6(4) . . ?
C82 N81 C86 124.1(4) . . ?
N81 O81 Cd2 121.5(3) . . ?
N81 O81 Cd1 119.2(3) . . ?
Cd2 O81 Cd1 119.27(12) . . ?
N81 C82 C83 117.4(5) . . ?
N81 C82 C76 118.7(4) . . ?
C83 C82 C76 123.9(5) . . ?
C82 C83 C84 120.0(6) . . ?
C85 C84 C83 121.2(5) . . ?
C84 C85 C86 119.3(6) . . ?
N81 C86 C85 117.8(5) . . ?
N81 C86 C92 119.8(4) . . ?
C85 C86 C92 122.3(5) . . ?
C96 N91 C92 118.7(5) . . ?
C96 N91 Cd2 111.5(3) . . ?
C92 N91 Cd2 128.6(3) . . ?
N91 C92 C93 120.5(5) . . ?
N91 C92 C86 119.6(5) . . ?
C93 C92 C86 119.8(5) . . ?
C94 C93 C92 119.4(6) . . ?
C95 C94 C93 120.1(6) . . ?
C94 C95 C96 119.1(6) . . ?
N91 C96 C95 122.2(5) . . ?
N91 C96 C102 116.1(5) . . ?
C95 C96 C102 121.7(5) . . ?
C102 N101 C105 111.9(5) . . ?
C102 N101 Cd2 116.5(3) . . ?
C105 N101 Cd2 130.7(4) . . ?
N101 C102 C96 124.0(5) . . ?
N101 C102 S103 113.8(4) . . ?
C96 C102 S103 122.1(4) . . ?
C104 S103 C102 89.5(3) . . ?
C105 C104 S103 111.5(5) . . ?
C104 C105 N101 113.3(6) . . ?
C104 C105 C106 125.8(6) . . ?
N101 C105 C106 120.9(5) . . ?
O1A Cl1 O1D 110.6(4) . . ?
O1A Cl1 O1C 109.7(4) . . ?
O1D Cl1 O1C 106.6(3) . . ?
O1A Cl1 O1B 110.6(3) . . ?
O1D Cl1 O1B 110.5(3) . . ?
O1C Cl1 O1B 108.7(3) . . ?
Cl1 O1B Cd1 132.7(3) . . ?
O2C Cl2 O2D 116.4(6) . . ?
O2C Cl2 O2A 103.6(8) . . ?
O2D Cl2 O2A 110.5(8) . . ?
O2C Cl2 O2B 110.5(7) . . ?
O2D Cl2 O2B 109.8(6) . . ?
O2A Cl2 O2B 105.3(8) . . ?
O3D Cl3A O3A 115.0(7) . . ?
O3D Cl3A O3B 113.7(6) . . ?
O3A Cl3A O3B 113.0(6) . . ?
O3D Cl3A O3C 109.4(7) . . ?
O3A Cl3A O3C 100.8(7) . . ?
O3B Cl3A O3C 103.4(7) . . ?
O3E Cl3B O3F 113.5(8) . . ?
O3E Cl3B O3H 99.9(7) . . ?
O3F Cl3B O3H 114.0(6) . . ?
O3E Cl3B O3G 109.6(8) . . ?
O3F Cl3B O3G 109.2(6) . . ?
O3H Cl3B O3G 110.3(6) . . ?
O4G Cl4 O4A 102.2(7) . . ?
O4G Cl4 O4E 107.9(12) . . ?
O4A Cl4 O4E 72.7(8) . . ?
O4G Cl4 O4B 146.2(8) . . ?
O4A Cl4 O4B 110.7(7) . . ?
O4E Cl4 O4B 75.8(7) . . ?
O4G Cl4 O4F 117.7(9) . . ?
O4A Cl4 O4F 135.1(9) . . ?
O4E Cl4 O4F 110.3(8) . . ?
O4B Cl4 O4F 37.5(7) . . ?
O4G Cl4 O4D 65.2(10) . . ?
O4A Cl4 O4D 106.7(6) . . ?
O4E Cl4 O4D 173.0(7) . . ?
O4B Cl4 O4D 110.6(6) . . ?
O4F Cl4 O4D 75.2(7) . . ?
O4G Cl4 O4H 112.6(10) . . ?
O4A Cl4 O4H 31.5(7) . . ?
O4E Cl4 O4H 97.8(10) . . ?
O4B Cl4 O4H 99.7(9) . . ?
O4F Cl4 O4H 108.6(8) . . ?
O4D Cl4 O4H 84.1(9) . . ?
O4G Cl4 O4C 52.2(9) . . ?
O4A Cl4 O4C 114.5(7) . . ?
O4E Cl4 O4C 65.3(7) . . ?
O4B Cl4 O4C 104.9(6) . . ?
O4F Cl4 O4C 106.2(8) . . ?
O4D Cl4 O4C 109.5(5) . . ?
O4H Cl4 O4C 144.9(6) . . ?
O5B Cl5 O5A 120.7(7) . . ?
O5B Cl5 O5C 100.8(8) . . ?
O5A Cl5 O5C 112.1(7) . . ?
O5B Cl5 O5D 115.7(8) . . ?
O5A Cl5 O5D 104.6(6) . . ?
O5C Cl5 O5D 101.3(7) . . ?
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 N61 2.256(4) . ?
Cd1 N11 2.277(4) . ?
Cd1 O81 2.335(3) . ?
Cd1 O31 2.355(3) . ?
Cd1 N71 2.452(4) . ?
Cd1 N21 2.456(4) . ?
Cd1 O1B 2.644(4) . ?
Cd2 N51 2.297(5) . ?
Cd2 N101 2.300(4) . ?
Cd2 O31 2.327(3) . ?
Cd2 O81 2.332(3) . ?
Cd2 N41 2.480(4) . ?
Cd2 N91 2.537(4) . ?
N11 C12 1.301(7) . ?
N11 C15 1.380(7) . ?
C12 C22 1.493(8) . ?
C12 S13 1.708(5) . ?
S13 C14 1.699(8) . ?
C14 C15 1.349(9) . ?
C15 C16 1.480(10) . ?
N21 C26 1.336(6) . ?
N21 C22 1.341(6) . ?
C22 C23 1.382(8) . ?
C23 C24 1.379(9) . ?
C24 C25 1.362(8) . ?
C25 C26 1.391(7) . ?
C26 C32 1.476(7) . ?
N31 O31 1.344(4) . ?
N31 C36 1.362(6) . ?
N31 C32 1.374(6) . ?
C32 C33 1.379(7) . ?
C33 C34 1.388(8) . ?
C34 C35 1.367(8) . ?
C35 C36 1.383(7) . ?
C36 C46 1.480(7) . ?
N41 C46 1.338(7) . ?
N41 C42 1.346(7) . ?
C42 C43 1.367(8) . ?
C42 C52 1.507(8) . ?
C43 C44 1.365(9) . ?
C44 C45 1.401(9) . ?
C45 C46 1.397(7) . ?
N51 C52 1.323(8) . ?
N51 C55 1.382(8) . ?
C52 S53 1.697(6) . ?
S53 C54 1.711(8) . ?
C54 C55 1.352(10) . ?
C55 C56 1.473(10) . ?
N61 C62 1.315(7) . ?
N61 C65 1.381(7) . ?
C62 C72 1.481(7) . ?
C62 S63 1.709(5) . ?
S63 C64 1.702(7) . ?
C64 C65 1.373(8) . ?
C65 C66 1.477(8) . ?
N71 C72 1.332(6) . ?
N71 C76 1.345(6) . ?
C72 C73 1.385(8) . ?
C73 C74 1.350(8) . ?
C74 C75 1.383(8) . ?
C75 C76 1.394(7) . ?
C76 C82 1.476(7) . ?
N81 O81 1.325(5) . ?
N81 C82 1.364(7) . ?
N81 C86 1.368(7) . ?
C82 C83 1.380(7) . ?
C83 C84 1.383(9) . ?
C84 C85 1.368(10) . ?
C85 C86 1.391(8) . ?
C86 C92 1.461(8) . ?
N91 C96 1.343(7) . ?
N91 C92 1.347(6) . ?
C92 C93 1.415(8) . ?
C93 C94 1.358(10) . ?
C94 C95 1.353(9) . ?
C95 C96 1.393(8) . ?
C96 C102 1.477(8) . ?
N101 C102 1.300(7) . ?
N101 C105 1.380(7) . ?
C102 S103 1.708(5) . ?
S103 C104 1.697(8) . ?
C104 C105 1.343(9) . ?
C105 C106 1.525(8) . ?
Cl1 O1A 1.392(7) . ?
Cl1 O1D 1.426(5) . ?
Cl1 O1C 1.431(5) . ?
Cl1 O1B 1.437(5) . ?
Cl2 O2C 1.357(9) . ?
Cl2 O2D 1.408(8) . ?
Cl2 O2A 1.478(11) . ?
Cl2 O2B 1.494(10) . ?
Cl3A O3D 1.380(9) . ?
Cl3A O3A 1.414(10) . ?
Cl3A O3B 1.483(8) . ?
Cl3A O3C 1.513(11) . ?
Cl3B O3E 1.412(11) . ?
Cl3B O3F 1.452(9) . ?
Cl3B O3H 1.462(9) . ?
Cl3B O3G 1.493(9) . ?
Cl4 O4G 1.370(13) . ?
Cl4 O4A 1.388(10) . ?
Cl4 O4E 1.401(12) . ?
Cl4 O4B 1.406(11) . ?
Cl4 O4F 1.417(12) . ?
Cl4 O4D 1.468(8) . ?
Cl4 O4H 1.479(15) . ?
Cl4 O4C 1.484(9) . ?
Cl5 O5B 1.286(10) . ?
Cl5 O5A 1.422(8) . ?
Cl5 O5C 1.472(10) . ?
Cl5 O5D 1.481(9) . ?
