#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/10/2211043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211043
loop_
_publ_author_name
'Ellis, Carol A.'
'Tiekink, Edward R. T.'
_publ_section_title
;μ-1,4-Diazabicyclo[2.2.2]octane-κ²N:N'-bis[bis(O,O'-diisopropyl
 dithiophosphato-κ²S,S')cadmium(II)]
;
_journal_coeditor_code           HG2117
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3049
_journal_page_last               m3051
_journal_paper_doi               10.1107/S1600536806043418
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C6 H14 O2 P S2)4 (C6 H12 N2)]'
_chemical_formula_moiety         'C30 H68 Cd2 N2 O8 P4 S8'
_chemical_formula_sum            'C30 H68 Cd2 N2 O8 P4 S8'
_chemical_formula_weight         1190.02
_chemical_name_systematic
;
μ-1,4-Diazabicyclo[2.2.2]octane-κ²N:N'-bis[bis(O,O'-diisopropyl
dithiophosphato-κ²S,S')cadmium(II)]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 94.141(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1080(15)
_cell_length_b                   19.074(3)
_cell_length_c                   17.217(3)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2655.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12Κ/SATURN724'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48701
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.13
_refine_ls_abs_structure_details 'Flack (1983), 4977 Friedel pairs'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.035P)²+11.6097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                9882
_reflns_number_total             10355
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2211043
_cod_database_fobs_code          2211043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 0.01400(6) 0.49843(2) 0.17089(3) 0.02432(12) Uani d . 1
Cd Cd2 0.49644(6) 0.21588(2) 0.35017(3) 0.02416(12) Uani d . 1
S S1 -0.2908(2) 0.47496(10) 0.18171(10) 0.0258(4) Uani d . 1
S S2 -0.0744(2) 0.43194(10) 0.03119(10) 0.0249(4) Uani d . 1
S S3 0.1778(2) 0.59564(11) 0.11148(11) 0.0304(4) Uani d . 1
S S4 0.0636(2) 0.58998(10) 0.29312(11) 0.0296(4) Uani d . 1
S S5 0.3438(2) 0.10591(10) 0.38642(11) 0.0297(4) Uani d . 1
S S6 0.4930(2) 0.13809(10) 0.21513(10) 0.0277(4) Uani d . 1
S S7 0.8051(2) 0.24599(10) 0.34168(10) 0.0256(4) Uani d . 1
S S8 0.5721(2) 0.28166(10) 0.48749(10) 0.0265(4) Uani d . 1
P P1 -0.2840(2) 0.41990(10) 0.08299(10) 0.0213(4) Uani d . 1
P P2 0.1462(2) 0.64947(10) 0.20989(11) 0.0241(4) Uani d . 1
P P3 0.4003(2) 0.06696(10) 0.28270(11) 0.0243(4) Uani d . 1
P P4 0.7781(2) 0.30451(10) 0.43600(10) 0.0230(4) Uani d . 1
O O1 -0.3176(6) 0.3410(2) 0.1071(3) 0.0239(10) Uani d . 1
O O2 -0.4406(6) 0.4338(3) 0.0259(3) 0.0268(11) Uani d . 1
O O3 0.3103(6) 0.6898(2) 0.2361(3) 0.0256(11) Uani d . 1
O O4 0.0220(6) 0.7119(3) 0.1945(3) 0.0271(10) Uani d . 1
O O5 0.5276(6) 0.0042(3) 0.2914(3) 0.0271(11) Uani d . 1
O O6 0.2437(6) 0.0277(3) 0.2443(3) 0.0291(11) Uani d . 1
O O7 0.9337(6) 0.3033(3) 0.4958(3) 0.0261(11) Uani d . 1
O O8 0.7847(6) 0.3834(3) 0.4078(3) 0.0282(11) Uani d . 1
N N1 0.1584(7) 0.4047(3) 0.2301(3) 0.0175(11) Uani d . 1
N N2 0.3269(7) 0.3040(3) 0.2949(3) 0.0203(12) Uani d . 1
C C1 -0.3284(9) 0.2861(4) 0.0465(4) 0.0301(16) Uani d . 1
H H1 -0.2877 0.3055 -0.0026 0.036 Uiso calc R 1
C C2 -0.2159(10) 0.2263(5) 0.0758(5) 0.041(2) Uani d . 1
H H2A -0.1024 0.2436 0.0848 0.062 Uiso calc R 1
H H2B -0.2192 0.1889 0.0367 0.062 Uiso calc R 1
H H2C -0.2538 0.2080 0.1246 0.062 Uiso calc R 1
C C3 -0.5088(11) 0.2646(4) 0.0317(5) 0.043(2) Uani d . 1
H H3A -0.5740 0.3049 0.0119 0.065 Uiso calc R 1
H H3B -0.5512 0.2483 0.0804 0.065 Uiso calc R 1
H H3C -0.5174 0.2267 -0.0068 0.065 Uiso calc R 1
C C4 -0.4506(10) 0.4868(4) -0.0374(4) 0.0323(17) Uani d . 1
H H4 -0.3608 0.4778 -0.0730 0.039 Uiso calc R 1
C C5 -0.4331(10) 0.5602(4) -0.0056(5) 0.0382(19) Uani d . 1
H H5A -0.3242 0.5656 0.0223 0.057 Uiso calc R 1
H H5B -0.5195 0.5689 0.0303 0.057 Uiso calc R 1
H H5C -0.4444 0.5940 -0.0486 0.057 Uiso calc R 1
C C6 -0.6160(11) 0.4742(5) -0.0809(5) 0.049(2) Uani d . 1
H H6A -0.6211 0.4258 -0.1002 0.073 Uiso calc R 1
H H6B -0.6301 0.5067 -0.1250 0.073 Uiso calc R 1
H H6C -0.7043 0.4818 -0.0459 0.073 Uiso calc R 1
C C7 0.4678(9) 0.6524(4) 0.2533(5) 0.0307(17) Uani d . 1
H H7 0.4505 0.6013 0.2428 0.037 Uiso calc R 1
C C8 0.5913(11) 0.6804(5) 0.2000(5) 0.045(2) Uani d . 1
H H8A 0.5527 0.6707 0.1458 0.067 Uiso calc R 1
H H8B 0.6984 0.6575 0.2120 0.067 Uiso calc R 1
H H8C 0.6034 0.7311 0.2076 0.067 Uiso calc R 1
C C9 0.5160(11) 0.6628(5) 0.3381(5) 0.047(2) Uani d . 1
H H9A 0.4301 0.6433 0.3690 0.071 Uiso calc R 1
H H9B 0.5285 0.7130 0.3490 0.071 Uiso calc R 1
H H9C 0.6211 0.6389 0.3517 0.071 Uiso calc R 1
C C10 0.0487(10) 0.7650(4) 0.1346(4) 0.0304(17) Uani d . 1
H H10 0.1537 0.7547 0.1096 0.037 Uiso calc R 1
C C11 0.0607(14) 0.8358(4) 0.1739(5) 0.052(3) Uani d . 1
H H11A 0.1575 0.8367 0.2114 0.077 Uiso calc R 1
H H11B -0.0394 0.8444 0.2011 0.077 Uiso calc R 1
H H11C 0.0719 0.8724 0.1346 0.077 Uiso calc R 1
C C12 -0.0941(10) 0.7597(5) 0.0755(5) 0.044(2) Uani d . 1
H H12A -0.0937 0.7136 0.0505 0.066 Uiso calc R 1
H H12B -0.0853 0.7964 0.0361 0.066 Uiso calc R 1
H H12C -0.1974 0.7658 0.1010 0.066 Uiso calc R 1
C C13 0.5016(9) -0.0548(5) 0.3428(5) 0.0363(19) Uani d . 1
H H13 0.3906 -0.0507 0.3642 0.044 Uiso calc R 1
C C14 0.6352(11) -0.0530(5) 0.4085(6) 0.046(2) Uani d . 1
H H14A 0.6256 -0.0097 0.4385 0.069 Uiso calc R 1
H H14B 0.7439 -0.0546 0.3872 0.069 Uiso calc R 1
H H14C 0.6229 -0.0935 0.4427 0.069 Uiso calc R 1
C C15 0.5072(15) -0.1195(5) 0.2933(6) 0.063(3) Uani d . 1
H H15A 0.4189 -0.1174 0.2514 0.094 Uiso calc R 1
H H15B 0.4917 -0.1610 0.3255 0.094 Uiso calc R 1
H H15C 0.6146 -0.1223 0.2708 0.094 Uiso calc R 1
C C16 0.0826(8) 0.0647(4) 0.2285(5) 0.0312(17) Uani d . 1
H H16 0.0932 0.1136 0.2494 0.037 Uiso calc R 1
C C17 -0.0434(10) 0.0261(6) 0.2716(6) 0.050(2) Uani d . 1
H H17A -0.0109 0.0270 0.3275 0.075 Uiso calc R 1
H H17B -0.0503 -0.0226 0.2535 0.075 Uiso calc R 1
H H17C -0.1515 0.0487 0.2620 0.075 Uiso calc R 1
C C18 0.0460(11) 0.0680(6) 0.1415(5) 0.047(2) Uani d . 1
H H18A 0.1330 0.0948 0.1182 0.071 Uiso calc R 1
H H18B -0.0609 0.0910 0.1297 0.071 Uiso calc R 1
H H18C 0.0421 0.0204 0.1202 0.071 Uiso calc R 1
C C19 0.9725(9) 0.2461(4) 0.5523(4) 0.0266(15) Uani d . 1
H H19 0.8670 0.2241 0.5667 0.032 Uiso calc R 1
C C20 1.0751(15) 0.1926(5) 0.5178(5) 0.061(3) Uani d . 1
H H20A 1.0131 0.1713 0.4728 0.091 Uiso calc R 1
H H20B 1.1047 0.1563 0.5566 0.091 Uiso calc R 1
H H20C 1.1760 0.2144 0.5009 0.091 Uiso calc R 1
C C21 1.0557(13) 0.2814(5) 0.6232(5) 0.050(2) Uani d . 1
H H21A 0.9786 0.3144 0.6448 0.075 Uiso calc R 1
H H21B 1.1538 0.3067 0.6083 0.075 Uiso calc R 1
H H21C 1.0887 0.2459 0.6624 0.075 Uiso calc R 1
C C22 0.7571(9) 0.4424(4) 0.4618(4) 0.0268(15) Uani d . 1
H H22 0.7100 0.4245 0.5101 0.032 Uiso calc R 1
C C23 0.6364(12) 0.4906(4) 0.4190(5) 0.047(2) Uani d . 1
H H23A 0.5318 0.4658 0.4068 0.070 Uiso calc R 1
H H23B 0.6814 0.5060 0.3705 0.070 Uiso calc R 1
H H23C 0.6169 0.5315 0.4516 0.070 Uiso calc R 1
C C24 0.9236(10) 0.4769(5) 0.4820(5) 0.041(2) Uani d . 1
H H24A 0.9983 0.4431 0.5092 0.062 Uiso calc R 1
H H24B 0.9089 0.5174 0.5157 0.062 Uiso calc R 1
H H24C 0.9709 0.4923 0.4341 0.062 Uiso calc R 1
C C25 0.0958(9) 0.3377(4) 0.1995(5) 0.0278(16) Uani d . 1
H H25A 0.1031 0.3364 0.1424 0.033 Uiso calc R 1
H H25B -0.0219 0.3324 0.2103 0.033 Uiso calc R 1
C C26 0.1971(9) 0.2765(4) 0.2376(5) 0.0296(16) Uani d . 1
H H26A 0.1228 0.2447 0.2641 0.036 Uiso calc R 1
H H26B 0.2493 0.2494 0.1969 0.036 Uiso calc R 1
C C27 0.1429(10) 0.4061(4) 0.3144(4) 0.0340(18) Uani d . 1
H H27A 0.0248 0.4024 0.3249 0.041 Uiso calc R 1
H H27B 0.1856 0.4512 0.3359 0.041 Uiso calc R 1
C C28 0.2412(8) 0.3445(4) 0.3550(4) 0.0244(15) Uani d . 1
H H28A 0.3238 0.3630 0.3950 0.029 Uiso calc R 1
H H28B 0.1648 0.3133 0.3811 0.029 Uiso calc R 1
C C29 0.3321(8) 0.4131(4) 0.2148(4) 0.0260(16) Uani d . 1
H H29A 0.3732 0.4589 0.2350 0.031 Uiso calc R 1
H H29B 0.3438 0.4120 0.1580 0.031 Uiso calc R 1
C C30 0.4363(8) 0.3524(4) 0.2555(4) 0.0230(14) Uani d . 1
H H30A 0.4952 0.3264 0.2161 0.028 Uiso calc R 1
H H30B 0.5198 0.3724 0.2940 0.028 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 Cd1 S2 77.88(5) y
S3 Cd1 S4 78.00(6) y
N1 Cd1 S1 107.12(14) ?
N1 Cd1 S3 118.40(14) ?
S1 Cd1 S3 134.48(7) y
S2 Cd1 S4 166.76(6) y
N1 Cd1 S4 96.41(15) ?
S1 Cd1 S4 98.39(6) ?
N1 Cd1 S2 96.83(14) ?
S3 Cd1 S2 95.44(6) ?
N2 Cd2 S5 114.42(15) ?
N2 Cd2 S7 111.20(14) ?
S5 Cd2 S6 77.70(6) y
S7 Cd2 S8 77.69(5) y
S5 Cd2 S7 133.63(6) y
N2 Cd2 S8 96.44(15) ?
S5 Cd2 S8 104.61(6) ?
N2 Cd2 S6 94.25(15) ?
S7 Cd2 S6 91.30(6) ?
S6 Cd2 S8 166.84(6) y
P1 S1 Cd1 86.74(8) ?
P1 S2 Cd1 80.75(8) ?
P2 S3 Cd1 86.06(8) ?
P2 S4 Cd1 81.27(8) ?
P3 S5 Cd2 86.61(8) ?
P3 S6 Cd2 81.59(8) ?
P4 S7 Cd2 85.12(8) ?
P4 S8 Cd2 81.80(8) ?
O2 P1 O1 100.2(3) ?
O2 P1 S2 112.2(2) ?
O1 P1 S2 113.2(2) ?
O2 P1 S1 111.9(2) ?
O1 P1 S1 105.04(19) ?
S2 P1 S1 113.40(11) ?
O4 P2 O3 101.3(3) ?
O4 P2 S4 108.1(2) ?
O3 P2 S4 113.3(2) ?
O4 P2 S3 111.4(2) ?
O3 P2 S3 109.5(2) ?
S4 P2 S3 112.75(12) ?
O5 P3 O6 100.4(3) ?
O5 P3 S6 107.6(2) ?
O6 P3 S6 114.1(2) ?
O5 P3 S5 112.5(2) ?
O6 P3 S5 108.6(2) ?
S6 P3 S5 112.93(12) ?
O7 P4 O8 99.9(3) ?
O7 P4 S8 111.4(2) ?
O8 P4 S8 113.1(2) ?
O7 P4 S7 113.3(2) ?
O8 P4 S7 105.9(2) ?
S8 P4 S7 112.57(11) ?
C1 O1 P1 119.4(4) ?
C4 O2 P1 125.0(5) ?
C7 O3 P2 121.5(4) ?
C10 O4 P2 121.0(4) ?
C13 O5 P3 121.4(5) ?
C16 O6 P3 121.3(4) ?
C19 O7 P4 124.4(4) ?
C22 O8 P4 121.2(4) ?
C25 N1 C29 110.2(6) ?
C25 N1 C27 108.7(6) ?
C29 N1 C27 109.2(5) ?
C25 N1 Cd1 111.3(4) ?
C29 N1 Cd1 107.3(4) ?
C27 N1 Cd1 110.1(4) ?
C30 N2 C28 108.6(5) ?
C30 N2 C26 109.6(5) ?
C28 N2 C26 107.4(5) ?
C30 N2 Cd2 106.4(4) ?
C28 N2 Cd2 112.2(4) ?
C26 N2 Cd2 112.6(4) ?
O1 C1 C3 108.5(6) ?
O1 C1 C2 107.1(6) ?
C3 C1 C2 113.5(7) ?
O1 C1 H1 109.2 ?
C3 C1 H1 109.2 ?
C2 C1 H1 109.2 ?
C1 C2 H2A 109.5 ?
C1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C1 C3 H3A 109.5 ?
C1 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C1 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
O2 C4 C5 111.6(6) ?
O2 C4 C6 104.8(6) ?
C5 C4 C6 112.7(7) ?
O2 C4 H4 109.2 ?
C5 C4 H4 109.2 ?
C6 C4 H4 109.2 ?
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C4 C6 H6A 109.5 ?
C4 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C4 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
O3 C7 C8 108.2(6) ?
O3 C7 C9 107.1(6) ?
C8 C7 C9 114.2(7) ?
O3 C7 H7 109.1 ?
C8 C7 H7 109.1 ?
C9 C7 H7 109.1 ?
C7 C8 H8A 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C7 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C7 C9 H9A 109.5 ?
C7 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C7 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C11 C10 O4 107.9(6) ?
C11 C10 C12 112.8(8) ?
O4 C10 C12 106.7(6) ?
C11 C10 H10 109.8 ?
O4 C10 H10 109.8 ?
C12 C10 H10 109.8 ?
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C10 C12 H12A 109.5 ?
C10 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C10 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
O5 C13 C15 106.2(7) ?
O5 C13 C14 108.1(6) ?
C15 C13 C14 113.2(8) ?
O5 C13 H13 109.7 ?
C15 C13 H13 109.7 ?
C14 C13 H13 109.7 ?
C13 C14 H14A 109.5 ?
C13 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C13 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C13 C15 H15A 109.5 ?
C13 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C13 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
O6 C16 C18 107.9(6) ?
O6 C16 C17 107.2(7) ?
C18 C16 C17 114.8(7) ?
O6 C16 H16 108.9 ?
C18 C16 H16 108.9 ?
C17 C16 H16 108.9 ?
C16 C17 H17A 109.5 ?
C16 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C16 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C16 C18 H18A 109.5 ?
C16 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C16 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C20 C19 O7 110.2(6) ?
C20 C19 C21 113.8(8) ?
O7 C19 C21 105.4(6) ?
C20 C19 H19 109.1 ?
O7 C19 H19 109.1 ?
C21 C19 H19 109.1 ?
C19 C20 H20A 109.5 ?
C19 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C19 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C19 C21 H21A 109.5 ?
C19 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C19 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
O8 C22 C24 107.4(6) ?
O8 C22 C23 106.2(6) ?
C24 C22 C23 112.7(7) ?
O8 C22 H22 110.1 ?
C24 C22 H22 110.1 ?
C23 C22 H22 110.1 ?
C22 C23 H23A 109.5 ?
C22 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C22 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C22 C24 H24A 109.5 ?
C22 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C22 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
N1 C25 C26 110.4(6) ?
N1 C25 H25A 109.6 ?
C26 C25 H25A 109.6 ?
N1 C25 H25B 109.6 ?
C26 C25 H25B 109.6 ?
H25A C25 H25B 108.1 ?
N2 C26 C25 110.1(6) ?
N2 C26 H26A 109.6 ?
C25 C26 H26A 109.6 ?
N2 C26 H26B 109.6 ?
C25 C26 H26B 109.6 ?
H26A C26 H26B 108.1 ?
N1 C27 C28 110.7(6) ?
N1 C27 H27A 109.5 ?
C28 C27 H27A 109.5 ?
N1 C27 H27B 109.5 ?
C28 C27 H27B 109.5 ?
H27A C27 H27B 108.1 ?
N2 C28 C27 109.0(5) ?
N2 C28 H28A 109.9 ?
C27 C28 H28A 109.9 ?
N2 C28 H28B 109.9 ?
C27 C28 H28B 109.9 ?
H28A C28 H28B 108.3 ?
N1 C29 C30 109.5(5) ?
N1 C29 H29A 109.8 ?
C30 C29 H29A 109.8 ?
N1 C29 H29B 109.8 ?
C30 C29 H29B 109.8 ?
H29A C29 H29B 108.2 ?
N2 C30 C29 110.1(5) ?
N2 C30 H30A 109.6 ?
C29 C30 H30A 109.6 ?
N2 C30 H30B 109.6 ?
C29 C30 H30B 109.6 ?
H30A C30 H30B 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 S1 2.5319(18) y
Cd1 S2 2.7674(18) y
Cd1 S3 2.5384(19) y
Cd1 S4 2.742(2) y
Cd1 N1 2.331(5) y
Cd2 S5 2.5361(19) y
Cd2 S6 2.7567(19) y
Cd2 S7 2.5818(18) y
Cd2 S8 2.7076(19) y
Cd2 N2 2.331(5) y
S1 P1 2.002(3) ?
S2 P1 1.989(2) ?
S3 P2 2.013(3) ?
S4 P2 1.982(3) ?
S5 P3 2.017(3) ?
S6 P3 1.971(3) ?
S7 P4 1.995(3) ?
S8 P4 1.995(2) ?
P1 O2 1.571(5) ?
P1 O1 1.589(5) ?
P2 O4 1.569(5) ?
P2 O3 1.575(5) ?
P3 O5 1.581(5) ?
P3 O6 1.578(5) ?
P4 O7 1.569(5) ?
P4 O8 1.583(5) ?
O1 C1 1.475(8) ?
O2 C4 1.486(8) ?
O3 C7 1.474(9) ?
O4 C10 1.473(9) ?
O5 C13 1.455(9) ?
O6 C16 1.492(8) ?
O7 C19 1.480(8) ?
O8 C22 1.488(9) ?
N1 C25 1.460(9) ?
N1 C29 1.460(8) ?
N1 C27 1.466(9) ?
N2 C30 1.478(8) ?
N2 C28 1.501(9) ?
N2 C26 1.486(9) ?
C1 C3 1.523(11) ?
C1 C2 1.523(12) ?
C1 H1 1.0000 ?
C2 H2A 0.9800 ?
C2 H2B 0.9800 ?
C2 H2C 0.9800 ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
C4 C5 1.507(11) ?
C4 C6 1.507(11) ?
C4 H4 1.0000 ?
C5 H5A 0.9800 ?
C5 H5B 0.9800 ?
C5 H5C 0.9800 ?
C6 H6A 0.9800 ?
C6 H6B 0.9800 ?
C6 H6C 0.9800 ?
C7 C8 1.503(11) ?
C7 C9 1.497(11) ?
C7 H7 1.0000 ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C9 H9C 0.9800 ?
C10 C11 1.512(12) ?
C10 C12 1.488(11) ?
C10 H10 1.0000 ?
C11 H11A 0.9800 ?
C11 H11B 0.9800 ?
C11 H11C 0.9800 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 C15 1.503(13) ?
C13 C14 1.510(12) ?
C13 H13 1.0000 ?
C14 H14A 0.9800 ?
C14 H14B 0.9800 ?
C14 H14C 0.9800 ?
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
C15 H15C 0.9800 ?
C16 C18 1.507(11) ?
C16 C17 1.499(11) ?
C16 H16 1.0000 ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C17 H17C 0.9800 ?
C18 H18A 0.9800 ?
C18 H18B 0.9800 ?
C18 H18C 0.9800 ?
C19 C20 1.470(11) ?
C19 C21 1.508(11) ?
C19 H19 1.0000 ?
C20 H20A 0.9800 ?
C20 H20B 0.9800 ?
C20 H20C 0.9800 ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C21 H21C 0.9800 ?
C22 C24 1.519(11) ?
C22 C23 1.497(11) ?
C22 H22 1.0000 ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C23 H23C 0.9800 ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C24 H24C 0.9800 ?
C25 C26 1.545(10) ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
C26 H26A 0.9900 ?
C26 H26B 0.9900 ?
C27 C28 1.558(10) ?
C27 H27A 0.9900 ?
C27 H27B 0.9900 ?
C28 H28A 0.9900 ?
C28 H28B 0.9900 ?
C29 C30 1.568(9) ?
C29 H29A 0.9900 ?
C29 H29B 0.9900 ?
C30 H30A 0.9900 ?
C30 H30B 0.9900 ?
