#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301131.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_4301131
loop_
_publ_author_name
'Qing Wang'
'Jianyong Zhang'
'Chun-Feng Zhuang'
'Yu Tang'
'Cheng-Yong Su'
_publ_section_title
;
Guest Inclusion and Interpenetration Tuning of Cd(II)/Mn(II) Coordination
Grid Networks Assembled from a Rigid Linear Diimidazole Schiff Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              287
_journal_page_last               295
_journal_paper_doi               10.1021/ic801770n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C53 H45 Cd F6 N12 O6 S2'
_chemical_formula_weight         1236.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 117.056(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8238(13)
_cell_length_b                   20.2114(7)
_cell_length_c                   15.1437(8)
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.8444
_cell_measurement_theta_min      2.8480
_cell_volume                     5403.6(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Germini S Ultra'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17931
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95075
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0333
_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)+(0.0454P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3615
_reflns_number_total             5440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801770n_si_001_05.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5403.6(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4301131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 1.0000 1.0000 1.0000 0.02644(12) Uani 1 4 d S . .
Cd2 Cd 0.0000 0.5000 0.0000 0.03751(14) Uani 1 4 d S . .
N1 N 0.96198(12) 0.91740(12) 0.88492(15) 0.0310(5) Uani 1 1 d . . .
N2 N 0.88822(12) 0.85010(12) 0.76731(15) 0.0331(6) Uani 1 1 d . . .
N3 N 0.56038(14) 0.77853(13) 0.43325(17) 0.0374(6) Uani 1 1 d . . .
N4 N 0.49316(12) 0.74787(13) 0.36746(16) 0.0373(6) Uani 1 1 d . . .
N5 N 0.16683(11) 0.66050(12) 0.05143(16) 0.0352(6) Uani 1 1 d . . .
N6 N 0.07714(12) 0.58428(13) -0.00270(17) 0.0400(6) Uani 1 1 d . . .
C1 C 0.89150(15) 0.90109(14) 0.82609(18) 0.0322(7) Uani 1 1 d . . .
H1A H 0.8485 0.9225 0.8252 0.039 Uiso 1 1 calc R . .
C2 C 0.96129(15) 0.83203(16) 0.7909(2) 0.0424(8) Uani 1 1 d . . .
H2A H 0.9771 0.7973 0.7623 0.051 Uiso 1 1 calc R . .
C3 C 1.00579(16) 0.87396(15) 0.8633(2) 0.0398(7) Uani 1 1 d . . .
H3A H 1.0596 0.8736 0.8947 0.048 Uiso 1 1 calc R . .
C4 C 0.82005(15) 0.82051(15) 0.69448(19) 0.0329(7) Uani 1 1 d . . .
C5 C 0.76166(16) 0.86140(15) 0.6350(2) 0.0393(7) Uani 1 1 d . . .
H5A H 0.7677 0.9081 0.6403 0.047 Uiso 1 1 calc R . .
C6 C 0.69380(16) 0.83365(16) 0.5670(2) 0.0404(7) Uani 1 1 d . . .
H6A H 0.6533 0.8616 0.5252 0.048 Uiso 1 1 calc R . .
C7 C 0.68452(16) 0.76534(15) 0.5595(2) 0.0350(7) Uani 1 1 d . . .
C8 C 0.74502(16) 0.72534(16) 0.6185(2) 0.0367(7) Uani 1 1 d . . .
H8A H 0.7399 0.6786 0.6127 0.044 Uiso 1 1 calc R . .
C9 C 0.81293(15) 0.75298(15) 0.68574(19) 0.0352(6) Uani 1 1 d . . .
H9A H 0.8544 0.7253 0.7257 0.042 Uiso 1 1 calc R . .
C10 C 0.61046(17) 0.73669(15) 0.4892(2) 0.0374(8) Uani 1 1 d . . .
C11 C 0.60018(17) 0.66382(16) 0.4898(2) 0.0471(8) Uani 1 1 d . . .
H11A H 0.5489 0.6520 0.4401 0.071 Uiso 1 1 calc R . .
H11B H 0.6075 0.6499 0.5555 0.071 Uiso 1 1 calc R . .
H11C H 0.6373 0.6415 0.4741 0.071 Uiso 1 1 calc R . .
C12 C 0.44211(18) 0.86105(17) 0.3321(3) 0.0609(10) Uani 1 1 d . . .
H12A H 0.4930 0.8736 0.3820 0.091 Uiso 1 1 calc R . .
H12B H 0.4048 0.8752 0.3539 0.091 Uiso 1 1 calc R . .
H12C H 0.4311 0.8824 0.2689 0.091 Uiso 1 1 calc R . .
C13 C 0.43821(16) 0.78810(16) 0.3191(2) 0.0362(7) Uani 1 1 d . . .
C14 C 0.36773(15) 0.75519(15) 0.24815(19) 0.0332(6) Uani 1 1 d . . .
C15 C 0.30359(16) 0.79159(16) 0.1891(2) 0.0400(8) Uani 1 1 d . . .
H15A H 0.3051 0.8385 0.1942 0.048 Uiso 1 1 calc R . .
C16 C 0.23793(16) 0.76104(16) 0.1233(2) 0.0404(8) Uani 1 1 d . . .
H16A H 0.1944 0.7866 0.0836 0.049 Uiso 1 1 calc R . .
C17 C 0.23561(15) 0.69301(16) 0.1153(2) 0.0349(7) Uani 1 1 d . . .
C18 C 0.29867(15) 0.65550(16) 0.1715(2) 0.0380(7) Uani 1 1 d . . .
H18A H 0.2972 0.6087 0.1650 0.046 Uiso 1 1 calc R . .
C19 C 0.36405(16) 0.68693(16) 0.2374(2) 0.0380(7) Uani 1 1 d . . .
H19A H 0.4077 0.6612 0.2763 0.046 Uiso 1 1 calc R . .
C20 C 0.14440(15) 0.60050(16) 0.0670(2) 0.0401(8) Uani 1 1 d . . .
H20A H 0.1740 0.5731 0.1221 0.048 Uiso 1 1 calc R . .
C21 C 0.10983(16) 0.68416(18) -0.0350(2) 0.0457(8) Uani 1 1 d . . .
H21A H 0.1086 0.7252 -0.0662 0.055 Uiso 1 1 calc R . .
C22 C 0.05594(16) 0.63717(18) -0.0666(2) 0.0481(9) Uani 1 1 d . . .
H22A H 0.0093 0.6402 -0.1254 0.058 Uiso 1 1 calc R . .
C23 C 0.7299(3) 1.0000 0.8995(3) 0.0590(14) Uani 1 2 d SDU . .
S1 S 0.81514(7) 0.97684(7) 0.99962(9) 0.0313(4) Uani 0.50 1 d PDU . .
O1 O 0.8119(2) 0.90778(19) 0.9796(3) 0.0403(10) Uani 0.50 1 d PDU . .
O2 O 0.80842(18) 1.0000 1.0864(2) 0.0469(8) Uani 1 2 d SDU . .
O3 O 0.87394(15) 1.0000 0.9851(2) 0.0600(10) Uani 1 2 d SDU . .
F1 F 0.7218(2) 1.0728(2) 0.9105(3) 0.0738(13) Uani 0.50 1 d PDU . .
F2 F 0.66802(18) 0.9786(2) 0.8950(3) 0.0684(17) Uani 0.50 1 d PDU . .
F3 F 0.73095(14) 1.0000 0.81327(18) 0.0681(9) Uani 1 2 d SDU . .
C24 C -0.1155(4) 0.5000 -0.3551(5) 0.119(3) Uani 1 2 d SDU . .
S2 S -0.12473(8) 0.52821(8) -0.25964(11) 0.0452(4) Uani 0.50 1 d PDU . .
O4 O -0.1160(3) 0.5976(3) -0.2787(5) 0.0721(16) Uani 0.50 1 d PDU . .
O5 O -0.06222(17) 0.5000 -0.1738(2) 0.0579(9) Uani 1 2 d SDU . .
O6 O -0.19618(18) 0.5000 -0.2669(3) 0.0826(12) Uani 1 2 d SDU . .
F4 F -0.1703(3) 0.5000 -0.4455(3) 0.160(2) Uani 1 2 d SDU . .
F5 F -0.0487(3) 0.5000 -0.3564(3) 0.1275(15) Uani 1 2 d SDU . .
F6 F -0.1218(4) 0.4230(3) -0.3487(4) 0.1054(19) Uani 0.50 1 d PDU . .
C25 C 0.6588(7) 0.5000 0.4639(10) 0.055(3) Uani 0.50 2 d SPU . .
H25A H 0.7169 0.5000 0.4936 0.066 Uiso 0.50 2 d SP . .
C26 C 0.6234(7) 0.5000 0.5257(8) 0.049(3) Uani 0.50 2 d SPU . .
H26A H 0.6560 0.5000 0.5989 0.059 Uiso 0.50 2 d SP . .
C27 C 0.5427(9) 0.5000 0.4882(14) 0.038(4) Uani 0.50 2 d SPU . .
C28 C 0.5012(6) 0.5000 0.3832(8) 0.036(2) Uani 0.50 2 d SPU . .
C29 C 0.5389(8) 0.5000 0.3238(12) 0.040(4) Uani 0.50 2 d SPU . .
H29A H 0.5088 0.5000 0.2519 0.047 Uiso 0.50 2 d SP . .
C30 C 0.6163(7) 0.5000 0.3642(11) 0.048(3) Uani 0.50 2 d SPU . .
H30A H 0.6398 0.5000 0.3196 0.057 Uiso 0.50 2 d SP . .
C31 C 0.4209(7) 0.5000 0.3426(10) 0.050(4) Uani 0.50 2 d SPU . .
H31A H 0.3876 0.5000 0.2673 0.060 Uiso 0.50 2 d SP . .
C32 C 0.3850(5) 0.5000 0.3958(7) 0.042(2) Uani 0.50 2 d SPU . .
H32A H 0.3278 0.5000 0.3642 0.050 Uiso 0.50 2 d SP . .
C33 C 0.4289(8) 0.5000 0.5062(14) 0.030(3) Uani 0.50 2 d SPU . .
C34 C 0.3893(8) 0.5000 0.5641(9) 0.057(3) Uani 0.50 2 d SPU . .
H34A H 0.3317 0.5000 0.5322 0.068 Uiso 0.50 2 d SP . .
C35 C 0.4275(10) 0.5000 0.6623(13) 0.048(4) Uani 0.50 2 d SPU . .
H35A H 0.4010 0.5000 0.7043 0.058 Uiso 0.50 2 d SP . .
C36 C 0.5056(7) 0.5000 0.7063(8) 0.054(3) Uani 0.50 2 d SPDU . .
H36A H 0.5358 0.5000 0.7805 0.065 Uiso 0.50 2 d SP . .
C37 C 0.5474(7) 0.5000 0.6528(8) 0.043(4) Uani 0.50 2 d SPDU . .
H37A H 0.6044 0.5000 0.6856 0.052 Uiso 0.50 2 d SP . .
C38 C 0.5077(6) 0.5000 0.5499(7) 0.035(2) Uani 0.50 2 d SPDU . .
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'
F F 0.0171 0.0103 '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'
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
N1 Cd1 N1 85.84(11) . 2_757 ?
N1 Cd1 N1 180.000(1) . 5_777 ?
N1 Cd1 N1 94.16(11) 2_757 5_777 ?
N1 Cd1 N1 94.16(11) . 6_575 ?
N1 Cd1 N1 180.000(1) 2_757 6_575 ?
N1 Cd1 N1 85.84(11) 5_777 6_575 ?
N1 Cd1 O3 92.28(7) . 5_777 ?
N1 Cd1 O3 87.72(7) 2_757 5_777 ?
N1 Cd1 O3 87.72(7) 5_777 5_777 ?
N1 Cd1 O3 92.28(7) 6_575 5_777 ?
N1 Cd1 O3 87.72(7) . . ?
N1 Cd1 O3 92.28(7) 2_757 . ?
N1 Cd1 O3 92.28(7) 5_777 . ?
N1 Cd1 O3 87.72(7) 6_575 . ?
O3 Cd1 O3 180.0 5_777 . ?
N6 Cd2 N6 95.46(12) 6_565 . ?
N6 Cd2 N6 84.54(12) 6_565 5_565 ?
N6 Cd2 N6 180.00(12) . 5_565 ?
N6 Cd2 N6 180.00(12) 6_565 2 ?
N6 Cd2 N6 84.54(12) . 2 ?
N6 Cd2 N6 95.46(12) 5_565 2 ?
N6 Cd2 O5 90.31(8) 6_565 5_565 ?
N6 Cd2 O5 90.31(8) . 5_565 ?
N6 Cd2 O5 89.69(8) 5_565 5_565 ?
N6 Cd2 O5 89.69(8) 2 5_565 ?
N6 Cd2 O5 89.69(8) 6_565 . ?
N6 Cd2 O5 89.69(8) . . ?
N6 Cd2 O5 90.31(8) 5_565 . ?
N6 Cd2 O5 90.31(8) 2 . ?
O5 Cd2 O5 180.0 5_565 . ?
C1 N1 C3 105.7(2) . . ?
C1 N1 Cd1 125.63(18) . . ?
C3 N1 Cd1 128.66(17) . . ?
C1 N2 C2 107.7(2) . . ?
C1 N2 C4 125.1(2) . . ?
C2 N2 C4 127.2(2) . . ?
C10 N3 N4 112.3(3) . . ?
C13 N4 N3 114.3(3) . . ?
C20 N5 C21 106.7(2) . . ?
C20 N5 C17 125.9(2) . . ?
C21 N5 C17 127.4(3) . . ?
C20 N6 C22 104.2(3) . . ?
C20 N6 Cd2 127.7(2) . . ?
C22 N6 Cd2 126.56(18) . . ?
N1 C1 N2 111.0(2) . . ?
N1 C1 H1A 124.5 . . ?
N2 C1 H1A 124.5 . . ?
C3 C2 N2 105.5(3) . . ?
C3 C2 H2A 127.3 . . ?
N2 C2 H2A 127.3 . . ?
C2 C3 N1 110.1(2) . . ?
C2 C3 H3A 124.9 . . ?
N1 C3 H3A 124.9 . . ?
C9 C4 C5 121.1(3) . . ?
C9 C4 N2 120.7(3) . . ?
C5 C4 N2 118.2(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C10 121.3(3) . . ?
C6 C7 C10 119.8(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C4 C9 C8 119.7(3) . . ?
C4 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N3 C10 C7 115.6(3) . . ?
N3 C10 C11 126.0(3) . . ?
C7 C10 C11 118.4(3) . . ?
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 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 113.9(3) . . ?
N4 C13 C12 124.9(3) . . ?
C14 C13 C12 121.2(3) . . ?
C15 C14 C19 117.9(2) . . ?
C15 C14 C13 121.1(3) . . ?
C19 C14 C13 121.0(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 N5 119.1(3) . . ?
C16 C17 N5 120.2(3) . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C18 C19 C14 121.7(3) . . ?
C18 C19 H19A 119.2 . . ?
C14 C19 H19A 119.2 . . ?
N6 C20 N5 112.3(3) . . ?
N6 C20 H20A 123.8 . . ?
N5 C20 H20A 123.8 . . ?
C22 C21 N5 105.7(3) . . ?
C22 C21 H21A 127.2 . . ?
N5 C21 H21A 127.2 . . ?
C21 C22 N6 111.1(3) . . ?
C21 C22 H22A 124.4 . . ?
N6 C22 H22A 124.4 . . ?
F2 C23 F2 39.8(4) . 6_575 ?
F2 C23 F3 113.4(4) . . ?
F2 C23 F3 113.4(4) 6_575 . ?
F2 C23 F1 61.5(3) . 6_575 ?
F2 C23 F1 101.0(4) 6_575 6_575 ?
F3 C23 F1 99.3(2) . 6_575 ?
F2 C23 F1 101.0(4) . . ?
F2 C23 F1 61.5(3) 6_575 . ?
F3 C23 F1 99.3(2) . . ?
F1 C23 F1 158.5(5) 6_575 . ?
F2 C23 S1 131.9(4) . 6_575 ?
F2 C23 S1 119.0(3) 6_575 6_575 ?
F3 C23 S1 114.5(3) . 6_575 ?
F1 C23 S1 106.1(3) 6_575 6_575 ?
F1 C23 S1 75.5(2) . 6_575 ?
F2 C23 S1 119.0(3) . . ?
F2 C23 S1 131.9(4) 6_575 . ?
F3 C23 S1 114.5(3) . . ?
F1 C23 S1 75.5(2) 6_575 . ?
F1 C23 S1 106.1(3) . . ?
S1 C23 S1 31.13(12) 6_575 . ?
S1 S1 O3 69.93(7) 6_575 . ?
S1 S1 O1 168.66(17) 6_575 . ?
O3 S1 O1 105.2(2) . . ?
S1 S1 O2 71.26(6) 6_575 . ?
O3 S1 O2 118.08(17) . . ?
O1 S1 O2 119.56(19) . . ?
S1 S1 C23 74.44(6) 6_575 . ?
O3 S1 C23 109.24(19) . . ?
O1 S1 C23 98.38(18) . . ?
O2 S1 C23 104.3(2) . . ?
S1 S1 F1 120.17(15) 6_575 6_575 ?
O3 S1 F1 131.43(19) . 6_575 ?
O1 S1 F1 54.9(2) . 6_575 ?
O2 S1 F1 109.51(19) . 6_575 ?
C23 S1 F1 46.60(15) . 6_575 ?
S1 O1 F1 80.4(2) . 6_575 ?
S1 O2 S1 37.48(13) 6_575 . ?
S1 O3 S1 40.15(14) . 6_575 ?
S1 O3 Cd1 155.92(12) . . ?
S1 O3 Cd1 155.92(12) 6_575 . ?
F2 F1 C23 51.5(3) 6_575 . ?
F2 F1 O1 141.9(3) 6_575 6_575 ?
C23 F1 O1 99.5(3) . 6_575 ?
F2 F1 S1 98.0(3) 6_575 6_575 ?
C23 F1 S1 57.9(2) . 6_575 ?
O1 F1 S1 44.73(16) 6_575 6_575 ?
F2 F2 C23 70.1(2) 6_575 . ?
F2 F2 F1 136.6(2) 6_575 6_575 ?
C23 F2 F1 67.0(2) . 6_575 ?
F4 C24 F5 110.1(6) . . ?
F4 C24 F6 90.8(3) . . ?
F5 C24 F6 96.2(4) . . ?
F4 C24 F6 90.8(3) . 6_565 ?
F5 C24 F6 96.2(4) . 6_565 ?
F6 C24 F6 166.0(8) . 6_565 ?
F4 C24 S2 123.5(5) . . ?
F5 C24 S2 121.5(5) . . ?
F6 C24 S2 104.2(4) . . ?
F6 C24 S2 63.6(3) 6_565 . ?
F4 C24 S2 123.5(5) . 6_565 ?
F5 C24 S2 121.5(5) . 6_565 ?
F6 C24 S2 63.6(3) . 6_565 ?
F6 C24 S2 104.2(4) 6_565 6_565 ?
S2 C24 S2 40.7(2) . 6_565 ?
S2 S2 O5 66.75(8) 6_565 . ?
S2 S2 O4 164.1(3) 6_565 . ?
O5 S2 O4 115.3(3) . . ?
S2 S2 O6 67.40(8) 6_565 . ?
O5 S2 O6 108.31(19) . . ?
O4 S2 O6 123.4(3) . . ?
S2 S2 C24 69.66(11) 6_565 . ?
O5 S2 C24 105.2(3) . . ?
O4 S2 C24 95.1(3) . . ?
O6 S2 C24 106.7(3) . . ?
S2 S2 F6 125.7(2) 6_565 6_565 ?
O5 S2 F6 128.4(3) . 6_565 ?
O4 S2 F6 39.8(2) . 6_565 ?
O6 S2 F6 122.8(3) . 6_565 ?
C24 S2 F6 56.1(2) . 6_565 ?
F6 O4 S2 81.8(5) 6_565 . ?
S2 O5 S2 46.50(15) 6_565 . ?
S2 O5 Cd2 143.98(18) 6_565 . ?
S2 O5 Cd2 143.98(18) . . ?
S2 O6 S2 45.20(16) 6_565 . ?
O4 F6 C24 117.4(6) 6_565 . ?
O4 F6 S2 58.4(4) 6_565 6_565 ?
C24 F6 S2 60.2(3) . 6_565 ?
C30 C25 C26 119.8(11) . . ?
C30 C25 H25A 119.6 . . ?
C26 C25 H25A 120.6 . . ?
C25 C26 C27 122.9(13) . . ?
C25 C26 H26A 118.2 . . ?
C27 C26 H26A 118.9 . . ?
C38 C27 C28 122.6(14) . . ?
C38 C27 C26 122.7(15) . . ?
C28 C27 C26 114.7(15) . . ?
C29 C28 C27 120.7(11) . . ?
C29 C28 C31 122.7(12) . . ?
C27 C28 C31 116.7(13) . . ?
C30 C29 C28 121.9(14) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 118.7 . . ?
C25 C30 C29 120.1(15) . . ?
C25 C30 H30A 121.2 . . ?
C29 C30 H30A 118.7 . . ?
C32 C31 C28 123.7(12) . . ?
C32 C31 H31A 115.7 . . ?
C28 C31 H31A 120.6 . . ?
C31 C32 C33 119.4(10) . . ?
C31 C32 H32A 121.4 . . ?
C33 C32 H32A 119.2 . . ?
C38 C33 C34 121.6(15) . . ?
C38 C33 C32 119.2(14) . . ?
C34 C33 C32 119.2(12) . . ?
C35 C34 C33 119.9(14) . . ?
C35 C34 H34A 118.5 . . ?
C33 C34 H34A 121.5 . . ?
C34 C35 C36 119.0(17) . . ?
C34 C35 H35A 121.3 . . ?
C36 C35 H35A 119.7 . . ?
C35 C36 C37 123.4(13) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 116.1 . . ?
C38 C37 C36 117.9(11) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 122.9 . . ?
C37 C38 C27 123.5(13) . . ?
C37 C38 C33 118.2(13) . . ?
C27 C38 C33 118.3(15) . . ?
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 N1 2.280(2) . ?
Cd1 N1 2.280(2) 2_757 ?
Cd1 N1 2.280(2) 5_777 ?
Cd1 N1 2.280(2) 6_575 ?
Cd1 O3 2.405(3) 5_777 ?
Cd1 O3 2.405(3) . ?
Cd2 N6 2.302(3) 6_565 ?
Cd2 N6 2.302(3) . ?
Cd2 N6 2.302(3) 5_565 ?
Cd2 N6 2.302(3) 2 ?
Cd2 O5 2.344(3) 5_565 ?
Cd2 O5 2.344(3) . ?
N1 C1 1.312(3) . ?
N1 C3 1.375(4) . ?
N2 C1 1.344(3) . ?
N2 C2 1.374(3) . ?
N2 C4 1.430(3) . ?
N3 C10 1.286(4) . ?
N3 N4 1.394(3) . ?
N4 C13 1.288(4) . ?
N5 C20 1.348(4) . ?
N5 C21 1.369(3) . ?
N5 C17 1.424(3) . ?
N6 C20 1.311(3) . ?
N6 C22 1.373(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.348(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.372(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.387(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(4) . ?
C7 C10 1.484(4) . ?
C8 C9 1.384(4) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.487(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.485(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.478(4) . ?
C14 C15 1.387(4) . ?
C14 C19 1.387(4) . ?
C15 C16 1.374(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(4) . ?
C18 C19 1.379(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.344(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 F2 1.272(5) . ?
C23 F2 1.272(5) 6_575 ?
C23 F3 1.317(5) . ?
C23 F1 1.497(4) 6_575 ?
C23 F1 1.497(4) . ?
C23 S1 1.744(5) 6_575 ?
C23 S1 1.744(5) . ?
S1 S1 0.936(3) 6_575 ?
S1 O3 1.364(3) . ?
S1 O1 1.424(4) . ?
S1 O2 1.457(3) . ?
S1 F1 1.995(4) 6_575 ?
O1 F1 1.655(6) 6_575 ?
O2 S1 1.457(3) 6_575 ?
O3 S1 1.364(3) 6_575 ?
F1 F2 1.428(6) 6_575 ?
F1 O1 1.655(6) 6_575 ?
F1 S1 1.995(4) 6_575 ?
F2 F2 0.866(8) 6_575 ?
F2 F1 1.428(6) 6_575 ?
C24 F4 1.304(7) . ?
C24 F5 1.334(7) . ?
C24 F6 1.569(5) . ?
C24 F6 1.569(5) 6_565 ?
C24 S2 1.640(7) . ?
C24 S2 1.640(7) 6_565 ?
S2 S2 1.140(3) 6_565 ?
S2 O5 1.444(3) . ?
S2 O4 1.457(5) . ?
S2 O6 1.484(4) . ?
S2 F6 1.693(6) 6_565 ?
O4 F6 1.094(6) 6_565 ?
O5 S2 1.444(3) 6_565 ?
O6 S2 1.484(4) 6_565 ?
F6 O4 1.094(6) 6_565 ?
F6 S2 1.693(6) 6_565 ?
C25 C30 1.354(18) . ?
C25 C26 1.404(17) . ?
C25 H25A 1.0283 . ?
C26 C27 1.433(16) . ?
C26 H26A 0.9968 . ?
C27 C38 1.39(2) . ?
C27 C28 1.42(2) . ?
C28 C29 1.41(2) . ?
C28 C31 1.422(15) . ?
C29 C30 1.368(16) . ?
C29 H29A 0.9752 . ?
C30 H30A 0.9801 . ?
C31 C32 1.295(18) . ?
C31 H31A 1.0243 . ?
C32 C33 1.49(2) . ?
C32 H32A 1.0095 . ?
C33 C38 1.393(16) . ?
C33 C34 1.42(2) . ?
C34 C35 1.33(2) . ?
C34 H34A 1.0172 . ?
C35 C36 1.378(17) . ?
C35 H35A 0.9917 . ?
C36 C37 1.398(10) . ?
C36 H36A 1.0044 . ?
C37 C38 1.391(9) . ?
C37 H37A 1.0071 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 N1 C1 108.5(2) 2_757 . . . ?
N1 Cd1 N1 C1 20(100) 5_777 . . . ?
N1 Cd1 N1 C1 -71.5(2) 6_575 . . . ?
O3 Cd1 N1 C1 -164.0(2) 5_777 . . . ?
O3 Cd1 N1 C1 16.0(2) . . . . ?
N1 Cd1 N1 C3 -70.1(2) 2_757 . . . ?
N1 Cd1 N1 C3 -159(100) 5_777 . . . ?
N1 Cd1 N1 C3 109.9(2) 6_575 . . . ?
O3 Cd1 N1 C3 17.4(2) 5_777 . . . ?
O3 Cd1 N1 C3 -162.6(2) . . . . ?
C10 N3 N4 C13 171.4(2) . . . . ?
N6 Cd2 N6 C20 -67.6(3) 6_565 . . . ?
N6 Cd2 N6 C20 101(36) 5_565 . . . ?
N6 Cd2 N6 C20 112.4(3) 2 . . . ?
O5 Cd2 N6 C20 22.7(3) 5_565 . . . ?
O5 Cd2 N6 C20 -157.3(3) . . . . ?
N6 Cd2 N6 C22 128.7(2) 6_565 . . . ?
N6 Cd2 N6 C22 -62(37) 5_565 . . . ?
N6 Cd2 N6 C22 -51.3(2) 2 . . . ?
O5 Cd2 N6 C22 -141.0(3) 5_565 . . . ?
O5 Cd2 N6 C22 39.0(3) . . . . ?
C3 N1 C1 N2 -0.8(3) . . . . ?
Cd1 N1 C1 N2 -179.64(17) . . . . ?
C2 N2 C1 N1 0.8(3) . . . . ?
C4 N2 C1 N1 -179.7(2) . . . . ?
C1 N2 C2 C3 -0.5(3) . . . . ?
C4 N2 C2 C3 -180.0(3) . . . . ?
N2 C2 C3 N1 0.1(4) . . . . ?
C1 N1 C3 C2 0.4(3) . . . . ?
Cd1 N1 C3 C2 179.3(2) . . . . ?
C1 N2 C4 C9 -135.9(3) . . . . ?
C2 N2 C4 C9 43.5(4) . . . . ?
C1 N2 C4 C5 43.0(4) . . . . ?
C2 N2 C4 C5 -137.7(3) . . . . ?
C9 C4 C5 C6 1.8(4) . . . . ?
N2 C4 C5 C6 -177.0(3) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 C8 -2.4(4) . . . . ?
C5 C6 C7 C10 177.6(3) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C10 C7 C8 C9 -178.1(3) . . . . ?
C5 C4 C9 C8 -2.3(4) . . . . ?
N2 C4 C9 C8 176.5(2) . . . . ?
C7 C8 C9 C4 0.5(4) . . . . ?
N4 N3 C10 C7 178.4(2) . . . . ?
N4 N3 C10 C11 -2.3(4) . . . . ?
C8 C7 C10 N3 -175.1(3) . . . . ?
C6 C7 C10 N3 5.0(4) . . . . ?
C8 C7 C10 C11 5.6(4) . . . . ?
C6 C7 C10 C11 -174.3(3) . . . . ?
N3 N4 C13 C14 178.8(2) . . . . ?
N3 N4 C13 C12 -2.2(4) . . . . ?
N4 C13 C14 C15 -178.9(3) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
N4 C13 C14 C19 0.0(4) . . . . ?
C12 C13 C14 C19 -179.1(3) . . . . ?
C19 C14 C15 C16 1.3(4) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 N5 176.6(3) . . . . ?
C20 N5 C17 C18 30.6(4) . . . . ?
C21 N5 C17 C18 -151.7(3) . . . . ?
C20 N5 C17 C16 -146.9(3) . . . . ?
C21 N5 C17 C16 30.8(4) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
N5 C17 C18 C19 -176.4(3) . . . . ?
C17 C18 C19 C14 -0.1(4) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
C13 C14 C19 C18 180.0(3) . . . . ?
C22 N6 C20 N5 0.4(3) . . . . ?
Cd2 N6 C20 N5 -166.14(19) . . . . ?
C21 N5 C20 N6 -0.4(3) . . . . ?
C17 N5 C20 N6 177.6(3) . . . . ?
C20 N5 C21 C22 0.3(3) . . . . ?
C17 N5 C21 C22 -177.7(3) . . . . ?
N5 C21 C22 N6 -0.1(4) . . . . ?
C20 N6 C22 C21 -0.2(4) . . . . ?
Cd2 N6 C22 C21 166.5(2) . . . . ?
F2 C23 S1 S1 -123.9(3) . . . 6_575 ?
F2 C23 S1 S1 -77.0(3) 6_575 . . 6_575 ?
F3 C23 S1 S1 97.30(12) . . . 6_575 ?
F1 C23 S1 S1 -168.9(3) 6_575 . . 6_575 ?
F1 C23 S1 S1 -11.1(3) . . . 6_575 ?
F2 C23 S1 O3 174.4(3) . . . . ?
F2 C23 S1 O3 -138.7(3) 6_575 . . . ?
F3 C23 S1 O3 35.64(15) . . . . ?
F1 C23 S1 O3 129.4(2) 6_575 . . . ?
F1 C23 S1 O3 -72.8(3) . . . . ?
S1 C23 S1 O3 -61.67(13) 6_575 . . . ?
F2 C23 S1 O1 65.0(4) . . . . ?
F2 C23 S1 O1 112.0(3) 6_575 . . . ?
F3 C23 S1 O1 -73.7(2) . . . . ?
F1 C23 S1 O1 20.0(3) 6_575 . . . ?
F1 C23 S1 O1 177.8(3) . . . . ?
S1 C23 S1 O1 -171.02(18) 6_575 . . . ?
F2 C23 S1 O2 -58.5(3) . . . . ?
F2 C23 S1 O2 -11.5(3) 6_575 . . . ?
F3 C23 S1 O2 162.77(11) . . . . ?
F1 C23 S1 O2 -103.5(2) 6_575 . . . ?
F1 C23 S1 O2 54.3(3) . . . . ?
S1 C23 S1 O2 65.46(11) 6_575 . . . ?
F2 C23 S1 F1 45.0(3) . . . 6_575 ?
F2 C23 S1 F1 91.9(4) 6_575 . . 6_575 ?
F3 C23 S1 F1 -93.7(2) . . . 6_575 ?
F1 C23 S1 F1 157.8(5) . . . 6_575 ?
S1 C23 S1 F1 168.9(3) 6_575 . . 6_575 ?
S1 S1 O1 F1 -67.6(9) 6_575 . . 6_575 ?
O3 S1 O1 F1 -130.4(2) . . . 6_575 ?
O2 S1 O1 F1 94.1(3) . . . 6_575 ?
C23 S1 O1 F1 -17.7(3) . . . 6_575 ?
O3 S1 O2 S1 53.71(16) . . . 6_575 ?
O1 S1 O2 S1 -176.2(2) . . . 6_575 ?
C23 S1 O2 S1 -67.73(11) . . . 6_575 ?
F1 S1 O2 S1 -116.28(16) 6_575 . . 6_575 ?
O1 S1 O3 S1 169.27(16) . . . 6_575 ?
O2 S1 O3 S1 -54.36(16) . . . 6_575 ?
C23 S1 O3 S1 64.52(13) . . . 6_575 ?
F1 S1 O3 S1 113.0(2) 6_575 . . 6_575 ?
S1 S1 O3 Cd1 144.9(4) 6_575 . . . ?
O1 S1 O3 Cd1 -45.9(5) . . . . ?
O2 S1 O3 Cd1 90.5(4) . . . . ?
C23 S1 O3 Cd1 -150.6(4) . . . . ?
F1 S1 O3 Cd1 -102.1(5) 6_575 . . . ?
N1 Cd1 O3 S1 75.6(4) . . . . ?
N1 Cd1 O3 S1 -10.1(4) 2_757 . . . ?
N1 Cd1 O3 S1 -104.4(4) 5_777 . . . ?
N1 Cd1 O3 S1 169.9(4) 6_575 . . . ?
O3 Cd1 O3 S1 -57(39) 5_777 . . . ?
N1 Cd1 O3 S1 -169.9(4) . . . 6_575 ?
N1 Cd1 O3 S1 104.4(4) 2_757 . . 6_575 ?
N1 Cd1 O3 S1 10.1(4) 5_777 . . 6_575 ?
N1 Cd1 O3 S1 -75.6(4) 6_575 . . 6_575 ?
O3 Cd1 O3 S1 57(39) 5_777 . . 6_575 ?
F2 C23 F1 F2 -4.55(17) . . . 6_575 ?
F3 C23 F1 F2 111.7(4) . . . 6_575 ?
F1 C23 F1 F2 -37.9(13) 6_575 . . 6_575 ?
S1 C23 F1 F2 -135.2(3) 6_575 . . 6_575 ?
S1 C23 F1 F2 -129.3(4) . . . 6_575 ?
F2 C23 F1 O1 147.9(4) . . . 6_575 ?
F2 C23 F1 O1 152.4(4) 6_575 . . 6_575 ?
F3 C23 F1 O1 -95.9(3) . . . 6_575 ?
F1 C23 F1 O1 114.5(13) 6_575 . . 6_575 ?
S1 C23 F1 O1 17.2(2) 6_575 . . 6_575 ?
S1 C23 F1 O1 23.1(4) . . . 6_575 ?
F2 C23 F1 S1 130.7(4) . . . 6_575 ?
F2 C23 F1 S1 135.2(3) 6_575 . . 6_575 ?
F3 C23 F1 S1 -113.1(3) . . . 6_575 ?
F1 C23 F1 S1 97.3(14) 6_575 . . 6_575 ?
S1 C23 F1 S1 5.92(14) . . . 6_575 ?
F3 C23 F2 F2 -99.0(2) . . . 6_575 ?
F1 C23 F2 F2 173.0(2) 6_575 . . 6_575 ?
F1 C23 F2 F2 6.3(2) . . . 6_575 ?
S1 C23 F2 F2 86.6(2) 6_575 . . 6_575 ?
S1 C23 F2 F2 121.8(3) . . . 6_575 ?
F2 C23 F2 F1 -173.0(2) 6_575 . . 6_575 ?
F3 C23 F2 F1 88.0(2) . . . 6_575 ?
F1 C23 F2 F1 -166.8(5) . . . 6_575 ?
S1 C23 F2 F1 -86.4(3) 6_575 . . 6_575 ?
S1 C23 F2 F1 -51.2(3) . . . 6_575 ?
F4 C24 S2 S2 104.2(3) . . . 6_565 ?
F5 C24 S2 S2 -103.1(3) . . . 6_565 ?
F6 C24 S2 S2 3.6(4) . . . 6_565 ?
F6 C24 S2 S2 176.1(4) 6_565 . . 6_565 ?
F4 C24 S2 O5 161.7(3) . . . . ?
F5 C24 S2 O5 -45.6(3) . . . . ?
F6 C24 S2 O5 61.1(5) . . . . ?
F6 C24 S2 O5 -126.3(3) 6_565 . . . ?
S2 C24 S2 O5 57.50(18) 6_565 . . . ?
F4 C24 S2 O4 -80.3(4) . . . . ?
F5 C24 S2 O4 72.4(3) . . . . ?
F6 C24 S2 O4 179.1(4) . . . . ?
F6 C24 S2 O4 -8.3(4) 6_565 . . . ?
S2 C24 S2 O4 175.5(2) 6_565 . . . ?
F4 C24 S2 O6 46.8(3) . . . . ?
F5 C24 S2 O6 -160.5(2) . . . . ?
F6 C24 S2 O6 -53.8(5) . . . . ?
F6 C24 S2 O6 118.7(3) 6_565 . . . ?
S2 C24 S2 O6 -57.41(17) 6_565 . . . ?
F4 C24 S2 F6 -72.0(4) . . . 6_565 ?
F5 C24 S2 F6 80.7(4) . . . 6_565 ?
F6 C24 S2 F6 -172.6(7) . . . 6_565 ?
S2 C24 S2 F6 -176.1(4) 6_565 . . 6_565 ?
S2 S2 O4 F6 26.5(12) 6_565 . . 6_565 ?
O5 S2 O4 F6 120.4(5) . . . 6_565 ?
O6 S2 O4 F6 -102.9(5) . . . 6_565 ?
C24 S2 O4 F6 10.9(6) . . . 6_565 ?
O4 S2 O5 S2 -162.7(3) . . . 6_565 ?
O6 S2 O5 S2 54.36(17) . . . 6_565 ?
C24 S2 O5 S2 -59.4(2) . . . 6_565 ?
F6 S2 O5 S2 -118.0(3) 6_565 . . 6_565 ?
S2 S2 O5 Cd2 -126.2(3) 6_565 . . . ?
O4 S2 O5 Cd2 71.0(4) . . . . ?
O6 S2 O5 Cd2 -71.9(3) . . . . ?
C24 S2 O5 Cd2 174.4(3) . . . . ?
F6 S2 O5 Cd2 115.8(4) 6_565 . . . ?
N6 Cd2 O5 S2 90.1(3) 6_565 . . 6_565 ?
N6 Cd2 O5 S2 -174.4(3) . . . 6_565 ?
N6 Cd2 O5 S2 5.6(3) 5_565 . . 6_565 ?
N6 Cd2 O5 S2 -89.9(3) 2 . . 6_565 ?
O5 Cd2 O5 S2 -118(4) 5_565 . . 6_565 ?
N6 Cd2 O5 S2 174.4(3) 6_565 . . . ?
N6 Cd2 O5 S2 -90.1(3) . . . . ?
N6 Cd2 O5 S2 89.9(3) 5_565 . . . ?
N6 Cd2 O5 S2 -5.6(3) 2 . . . ?
O5 Cd2 O5 S2 -34(4) 5_565 . . . ?
O5 S2 O6 S2 -53.98(16) . . . 6_565 ?
O4 S2 O6 S2 166.8(3) . . . 6_565 ?
C24 S2 O6 S2 58.83(19) . . . 6_565 ?
F6 S2 O6 S2 118.9(3) 6_565 . . 6_565 ?
F4 C24 F6 O4 -140.0(8) . . . 6_565 ?
F5 C24 F6 O4 109.7(8) . . . 6_565 ?
F6 C24 F6 O4 -44(3) 6_565 . . 6_565 ?
S2 C24 F6 O4 -15.1(9) . . . 6_565 ?
S2 C24 F6 O4 -12.5(7) 6_565 . . 6_565 ?
F4 C24 F6 S2 -127.5(5) . . . 6_565 ?
F5 C24 F6 S2 122.2(5) . . . 6_565 ?
F6 C24 F6 S2 -31(3) 6_565 . . 6_565 ?
S2 C24 F6 S2 -2.6(3) . . . 6_565 ?
C30 C25 C26 C27 0.000(4) . . . . ?
C25 C26 C27 C28 0.000(3) . . . . ?
C38 C27 C28 C29 180.000(3) . . . . ?
C26 C27 C28 C29 0.000(3) . . . . ?
C38 C27 C28 C31 0.000(3) . . . . ?
C26 C27 C28 C31 180.000(4) . . . . ?
C27 C28 C29 C30 0.000(3) . . . . ?
C31 C28 C29 C30 180.000(3) . . . . ?
C26 C25 C30 C29 0.000(3) . . . . ?
C28 C29 C30 C25 0.000(3) . . . . ?
C29 C28 C31 C32 180.000(2) . . . . ?
C27 C28 C31 C32 0.000(2) . . . . ?
C28 C31 C32 C33 0.000(4) . . . . ?
C31 C32 C33 C38 0.000(2) . . . . ?
C31 C32 C33 C34 180.000(3) . . . . ?
C38 C33 C34 C35 0.000(6) . . . . ?
C32 C33 C34 C35 180.000(6) . . . . ?
C33 C34 C35 C36 0.000(4) . . . . ?
C34 C35 C36 C37 0.000(6) . . . . ?
C35 C36 C37 C38 0.000(4) . . . . ?
C36 C37 C38 C27 180.000(5) . . . . ?
C36 C37 C38 C33 0.000(3) . . . . ?
C28 C27 C38 C37 180.000(4) . . . . ?
C26 C27 C38 C37 0.000(5) . . . . ?
C28 C27 C38 C33 0.000(4) . . . . ?
C26 C27 C38 C33 180.000(4) . . . . ?
C34 C33 C38 C37 0.000(4) . . . . ?
C32 C33 C38 C37 180.000(3) . . . . ?
C34 C33 C38 C27 180.000(3) . . . . ?
C32 C33 C38 C27 0.000(3) . . . . ?
