#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301130.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_4301130
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            'C51 H44 Cd F6 N12 O6 S2'
_chemical_formula_weight         1211.50
_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                 115.821(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5599(8)
_cell_length_b                   20.1708(6)
_cell_length_c                   15.0295(6)
_cell_measurement_reflns_used    7419
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.6999
_cell_measurement_theta_min      2.7010
_cell_volume                     5337.7(4)
_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      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15368
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86290
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0398
_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)+(0.0743P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                3711
_reflns_number_total             5378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801770n_si_001_04.cif
_cod_data_source_block           4
_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        5337.7(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4301130
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 0.5000 0.5000 0.5000 0.03296(15) Uani 1 4 d S . .
Cd2 Cd -0.5000 0.0000 -0.5000 0.02509(14) Uani 1 4 d S . .
C1 C 0.35724(17) 0.39934(16) 0.4384(2) 0.0371(8) Uani 1 1 d . . .
H1A H 0.3283 0.4268 0.3856 0.045 Uiso 1 1 calc R . .
C2 C 0.39336(18) 0.31375(19) 0.5370(2) 0.0435(9) Uani 1 1 d . . .
H2A H 0.3952 0.2725 0.5657 0.052 Uiso 1 1 calc R . .
C3 C 0.44707(19) 0.36145(18) 0.5700(3) 0.0453(9) Uani 1 1 d . . .
H3A H 0.4929 0.3583 0.6264 0.054 Uiso 1 1 calc R . .
C4 C 0.26631(17) 0.30565(16) 0.3869(2) 0.0329(7) Uani 1 1 d . . .
C5 C 0.20284(17) 0.34314(16) 0.3308(2) 0.0347(7) Uani 1 1 d . . .
H5A H 0.2040 0.3890 0.3377 0.042 Uiso 1 1 calc R . .
C6 C 0.13803(18) 0.31214(16) 0.2649(2) 0.0354(8) Uani 1 1 d . . .
H6A H 0.0957 0.3376 0.2268 0.042 Uiso 1 1 calc R . .
C7 C 0.13403(18) 0.24339(15) 0.2535(2) 0.0325(7) Uani 1 1 d . . .
C8 C 0.19823(18) 0.20684(16) 0.3123(3) 0.0386(8) Uani 1 1 d . . .
H8A H 0.1970 0.1609 0.3070 0.046 Uiso 1 1 calc R . .
C9 C 0.26355(19) 0.23764(16) 0.3783(3) 0.0391(8) Uani 1 1 d . . .
H9A H 0.3059 0.2124 0.4171 0.047 Uiso 1 1 calc R . .
C10 C 0.06284(18) 0.21081(16) 0.1813(2) 0.0341(7) Uani 1 1 d . . .
C11 C 0.0589(2) 0.13731(18) 0.1703(3) 0.0557(11) Uani 1 1 d . . .
H11A H 0.0095 0.1248 0.1209 0.084 Uiso 1 1 calc R . .
H11B H 0.0675 0.1173 0.2323 0.084 Uiso 1 1 calc R . .
H11C H 0.0970 0.1225 0.1508 0.084 Uiso 1 1 calc R . .
C12 C -0.11005(19) 0.26200(15) 0.0111(2) 0.0342(8) Uani 1 1 d . . .
C13 C -0.09901(18) 0.33526(16) 0.0088(3) 0.0441(9) Uani 1 1 d . . .
H13A H -0.0490 0.3469 0.0572 0.066 Uiso 1 1 calc R . .
H13B H -0.1361 0.3579 0.0235 0.066 Uiso 1 1 calc R . .
H13C H -0.1049 0.3481 -0.0556 0.066 Uiso 1 1 calc R . .
C14 C -0.18375(19) 0.23324(16) -0.0574(2) 0.0335(7) Uani 1 1 d . . .
C15 C -0.24521(18) 0.27302(17) -0.1193(2) 0.0364(8) Uani 1 1 d . . .
H15A H -0.2402 0.3189 -0.1161 0.044 Uiso 1 1 calc R . .
C16 C -0.31278(19) 0.24501(14) -0.1847(2) 0.0339(7) Uani 1 1 d . . .
H16A H -0.3531 0.2719 -0.2247 0.041 Uiso 1 1 calc R . .
C17 C -0.32050(17) 0.17715(16) -0.1906(2) 0.0327(7) Uani 1 1 d . . .
C18 C -0.26256(18) 0.13652(16) -0.1291(2) 0.0400(8) Uani 1 1 d . . .
H18A H -0.2692 0.0908 -0.1317 0.048 Uiso 1 1 calc R . .
C19 C -0.19421(18) 0.16427(16) -0.0631(2) 0.0392(8) Uani 1 1 d . . .
H19A H -0.1549 0.1368 -0.0222 0.047 Uiso 1 1 calc R . .
C20 C -0.39322(17) 0.09595(16) -0.3212(2) 0.0342(7) Uani 1 1 d . . .
H20A H -0.3509 0.0734 -0.3186 0.041 Uiso 1 1 calc R . .
C21 C -0.46260(18) 0.16663(18) -0.2880(3) 0.0452(9) Uani 1 1 d . . .
H21A H -0.4782 0.2010 -0.2599 0.054 Uiso 1 1 calc R . .
C22 C -0.50764(19) 0.12566(17) -0.3612(2) 0.0417(8) Uani 1 1 d . . .
H22A H -0.5604 0.1274 -0.3929 0.050 Uiso 1 1 calc R . .
C23 C 0.3640(5) 0.5000 0.1378(6) 0.143(5) Uani 1 2 d S . .
C24 C -0.2259(3) 0.0000 -0.3924(4) 0.0498(14) Uani 1 2 d S . .
C25 C -0.5746(6) 0.0000 0.0446(7) 0.101(3) Uani 1 2 d S . .
H25A H -0.6273 0.0000 0.0187 0.121 Uiso 1 2 calc SR . .
C26 C -0.5390(4) 0.0000 -0.0196(5) 0.075(2) Uani 1 2 d S . .
C27 C -0.5833(6) 0.0000 -0.1266(7) 0.109(3) Uani 1 2 d S . .
H27 H -0.6361 0.0000 -0.1556 0.131 Uiso 1 2 calc SR . .
C28 C -0.5420(7) 0.0000 -0.1848(6) 0.108(4) Uani 1 2 d S . .
H28A H -0.5673 0.0000 -0.2535 0.130 Uiso 1 2 calc SR . .
C29 C -0.4660(8) 0.0000 -0.1386(8) 0.110(4) Uani 1 2 d S . .
H29A H -0.4402 0.0000 -0.1781 0.132 Uiso 1 2 calc SR . .
N1 N 0.42402(14) 0.41548(14) 0.5080(2) 0.0383(7) Uani 1 1 d . . .
N2 N 0.33524(13) 0.33826(13) 0.45230(19) 0.0346(6) Uani 1 1 d . . .
N3 N 0.00824(15) 0.25110(12) 0.1326(2) 0.0349(6) Uani 1 1 d . . .
N4 N -0.05944(15) 0.22075(14) 0.06736(19) 0.0354(6) Uani 1 1 d . . .
N5 N -0.38952(13) 0.14751(13) -0.26331(18) 0.0330(6) Uani 1 1 d . . .
N6 N -0.46327(13) 0.08087(13) -0.38172(18) 0.0318(6) Uani 1 1 d . . .
S1 S -0.31267(8) 0.02251(7) -0.49603(11) 0.0292(4) Uani 0.50 1 d P . .
S2 S 0.36870(11) 0.47115(9) 0.23983(13) 0.0503(5) Uani 0.50 1 d P . .
O1 O -0.3118(2) 0.0922(2) -0.4773(3) 0.0371(10) Uani 0.50 1 d P . .
O2 O -0.37108(19) 0.0000 -0.4826(3) 0.0722(13) Uani 1 2 d S . .
O3 O -0.3024(2) 0.0000 -0.5817(2) 0.0448(9) Uani 1 2 d S . .
O4 O 0.2925(2) 0.5000 0.2372(4) 0.0923(16) Uani 1 2 d S . .
O5 O 0.43130(19) 0.5000 0.3231(2) 0.0537(10) Uani 1 2 d S . .
O6 O 0.3754(4) 0.4038(3) 0.2230(6) 0.073(2) Uani 0.50 1 d P . .
F1 F -0.23006(16) 0.0000 -0.3069(2) 0.0631(9) Uani 1 2 d S . .
F2 F -0.1657(2) 0.0253(2) -0.3871(3) 0.0621(14) Uani 0.50 1 d P . .
F3 F -0.2157(3) -0.0713(2) -0.4036(4) 0.0653(13) Uani 0.50 1 d P . .
F4 F 0.3615(5) 0.5839(3) 0.1551(6) 0.109(3) Uani 0.50 1 d P . .
F5 F 0.3034(3) 0.5000 0.0545(3) 0.1267(18) Uani 1 2 d S . .
F6 F 0.4273(3) 0.5000 0.1258(4) 0.1178(17) Uani 1 2 d S . .
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'
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'
O O 0.0106 0.0060 '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 84.27(14) 5_666 6_565 ?
N1 Cd1 N1 180.0 5_666 . ?
N1 Cd1 N1 95.73(14) 6_565 . ?
N1 Cd1 N1 95.73(14) 5_666 2_656 ?
N1 Cd1 N1 180.0 6_565 2_656 ?
N1 Cd1 N1 84.27(14) . 2_656 ?
N1 Cd1 O5 89.72(9) 5_666 5_666 ?
N1 Cd1 O5 90.28(9) 6_565 5_666 ?
N1 Cd1 O5 90.28(9) . 5_666 ?
N1 Cd1 O5 89.72(9) 2_656 5_666 ?
N1 Cd1 O5 90.28(9) 5_666 . ?
N1 Cd1 O5 89.72(9) 6_565 . ?
N1 Cd1 O5 89.72(9) . . ?
N1 Cd1 O5 90.28(9) 2_656 . ?
O5 Cd1 O5 180.0 5_666 . ?
N6 Cd2 N6 88.94(13) 2_454 . ?
N6 Cd2 N6 91.06(13) 2_454 5_454 ?
N6 Cd2 N6 180.0 . 5_454 ?
N6 Cd2 N6 180.0 2_454 6 ?
N6 Cd2 N6 91.06(13) . 6 ?
N6 Cd2 N6 88.94(13) 5_454 6 ?
N6 Cd2 O2 87.49(9) 2_454 5_454 ?
N6 Cd2 O2 92.51(9) . 5_454 ?
N6 Cd2 O2 87.49(9) 5_454 5_454 ?
N6 Cd2 O2 92.51(9) 6 5_454 ?
N6 Cd2 O2 92.51(9) 2_454 . ?
N6 Cd2 O2 87.49(9) . . ?
N6 Cd2 O2 92.51(9) 5_454 . ?
N6 Cd2 O2 87.49(9) 6 . ?
O2 Cd2 O2 180.0 5_454 . ?
N1 C1 N2 112.2(3) . . ?
N1 C1 H1A 123.9 . . ?
N2 C1 H1A 123.9 . . ?
C3 C2 N2 106.3(3) . . ?
C3 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
C2 C3 N1 110.1(3) . . ?
C2 C3 H3A 125.0 . . ?
N1 C3 H3A 125.0 . . ?
C9 C4 C5 120.0(3) . . ?
C9 C4 N2 120.5(3) . . ?
C5 C4 N2 119.5(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C10 121.8(3) . . ?
C6 C7 C10 120.7(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C4 C9 C8 120.2(3) . . ?
C4 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
N3 C10 C11 125.1(3) . . ?
N3 C10 C7 114.5(3) . . ?
C11 C10 C7 120.3(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 . . ?
N4 C12 C14 116.2(3) . . ?
N4 C12 C13 125.2(3) . . ?
C14 C12 C13 118.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.7(3) . . ?
C19 C14 C12 120.3(3) . . ?
C15 C14 C12 122.0(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 N5 120.1(3) . . ?
C18 C17 N5 119.1(3) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
N6 C20 N5 112.1(3) . . ?
N6 C20 H20A 123.9 . . ?
N5 C20 H20A 123.9 . . ?
C22 C21 N5 106.4(3) . . ?
C22 C21 H21A 126.8 . . ?
N5 C21 H21A 126.8 . . ?
C21 C22 N6 109.4(3) . . ?
C21 C22 H22A 125.3 . . ?
N6 C22 H22A 125.3 . . ?
F5 C23 F6 112.5(7) . . ?
F5 C23 S2 124.8(6) . 6_565 ?
F6 C23 S2 117.5(5) . 6_565 ?
F5 C23 S2 124.8(6) . . ?
F6 C23 S2 117.5(5) . . ?
S2 C23 S2 42.5(3) 6_565 . ?
F5 C23 F4 94.1(4) . . ?
F6 C23 F4 96.3(4) . . ?
S2 C23 F4 59.4(3) 6_565 . ?
S2 C23 F4 101.9(5) . . ?
F5 C23 F4 94.1(4) . 6_565 ?
F6 C23 F4 96.3(4) . 6_565 ?
S2 C23 F4 101.9(5) 6_565 6_565 ?
S2 C23 F4 59.4(3) . 6_565 ?
F4 C23 F4 160.9(8) . 6_565 ?
F2 C24 F2 48.0(5) . 6 ?
F2 C24 F1 113.0(4) . . ?
F2 C24 F1 113.0(4) 6 . ?
F2 C24 F3 55.9(3) . 6 ?
F2 C24 F3 103.6(5) 6 6 ?
F1 C24 F3 100.3(3) . 6 ?
F2 C24 F3 103.6(5) . . ?
F2 C24 F3 55.9(3) 6 . ?
F1 C24 F3 100.3(3) . . ?
F3 C24 F3 155.5(6) 6 . ?
F2 C24 S1 131.8(5) . 6 ?
F2 C24 S1 117.4(4) 6 6 ?
F1 C24 S1 114.1(4) . 6 ?
F3 C24 S1 105.8(3) 6 6 ?
F3 C24 S1 77.1(3) . 6 ?
F2 C24 S1 117.4(4) . . ?
F2 C24 S1 131.8(5) 6 . ?
F1 C24 S1 114.1(4) . . ?
F3 C24 S1 77.1(3) 6 . ?
F3 C24 S1 105.8(3) . . ?
S1 C24 S1 29.37(12) 6 . ?
C29 C25 C26 119.9(10) 5_455 . ?
C29 C25 H25A 120.0 5_455 . ?
C26 C25 H25A 120.0 . . ?
C26 C26 C25 119.4(9) 5_455 . ?
C26 C26 C27 119.3(10) 5_455 . ?
C25 C26 C27 121.3(8) . . ?
C28 C27 C26 116.9(9) . . ?
C28 C27 H27 121.5 . . ?
C26 C27 H27 121.5 . . ?
C29 C28 C27 118.6(8) . . ?
C29 C28 H28A 120.7 . . ?
C27 C28 H28A 120.7 . . ?
C25 C29 C28 125.8(11) 5_455 . ?
C25 C29 H29A 117.1 5_455 . ?
C28 C29 H29A 117.1 . . ?
C1 N1 C3 105.2(3) . . ?
C1 N1 Cd1 125.8(2) . . ?
C3 N1 Cd1 126.5(2) . . ?
C1 N2 C2 106.3(3) . . ?
C1 N2 C4 125.4(3) . . ?
C2 N2 C4 128.3(3) . . ?
C10 N3 N4 114.8(3) . . ?
C12 N4 N3 113.5(3) . . ?
C20 N5 C21 106.8(2) . . ?
C20 N5 C17 125.6(3) . . ?
C21 N5 C17 127.6(3) . . ?
C20 N6 C22 105.2(3) . . ?
C20 N6 Cd2 125.9(2) . . ?
C22 N6 Cd2 128.8(2) . . ?
S1 S1 O2 69.94(8) 6 . ?
S1 S1 O1 168.94(19) 6 . ?
O2 S1 O1 104.1(2) . . ?
S1 S1 O3 71.86(7) 6 . ?
O2 S1 O3 119.2(2) . . ?
O1 S1 O3 119.0(2) . . ?
S1 S1 C24 75.31(6) 6 . ?
O2 S1 C24 109.5(2) . . ?
O1 S1 C24 98.8(2) . . ?
O3 S1 C24 104.2(2) . . ?
S1 S1 F3 118.71(15) 6 6 ?
O2 S1 F3 131.8(2) . 6 ?
O1 S1 F3 57.8(2) . 6 ?
O3 S1 F3 107.8(2) . 6 ?
C24 S1 F3 44.45(15) . 6 ?
S2 S2 O6 166.3(4) 6_565 . ?
S2 S2 O5 66.14(9) 6_565 . ?
O6 S2 O5 116.0(3) . . ?
S2 S2 O4 68.44(9) 6_565 . ?
O6 S2 O4 120.9(4) . . ?
O5 S2 O4 107.9(2) . . ?
S2 S2 C23 68.75(13) 6_565 . ?
O6 S2 C23 98.7(4) . . ?
O5 S2 C23 111.0(3) . . ?
O4 S2 C23 100.4(3) . . ?
S2 S2 F4 132.4(3) 6_565 6_565 ?
O6 S2 F4 35.8(3) . 6_565 ?
O5 S2 F4 134.3(4) . 6_565 ?
O4 S2 F4 117.7(3) . 6_565 ?
C23 S2 F4 63.7(3) . 6_565 ?
S1 O1 F3 78.9(2) . 6 ?
S1 O2 S1 40.12(16) . 6 ?
S1 O2 Cd2 155.70(15) . . ?
S1 O2 Cd2 155.70(15) 6 . ?
S1 O3 S1 36.28(14) . 6 ?
S2 O4 S2 43.11(17) 6_565 . ?
S2 O5 S2 47.73(17) 6_565 . ?
S2 O5 Cd1 144.8(2) 6_565 . ?
S2 O5 Cd1 144.8(2) . . ?
F4 O6 S2 86.4(7) 6_565 . ?
F2 F2 C24 66.0(2) 6 . ?
F2 F2 F3 135.9(3) 6 6 ?
C24 F2 F3 70.6(3) . 6 ?
F2 F3 C24 53.5(3) 6 . ?
F2 F3 O1 143.2(4) 6 6 ?
C24 F3 O1 98.3(3) . 6 ?
F2 F3 S1 100.6(3) 6 6 ?
C24 F3 S1 58.4(2) . 6 ?
O1 F3 S1 43.27(17) 6 6 ?
O6 F4 S2 57.8(6) 6_565 6_565 ?
O6 F4 C23 113.5(8) 6_565 . ?
S2 F4 C23 56.9(4) 6_565 . ?
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 2.299(3) 5_666 ?
Cd1 N1 2.299(3) 6_565 ?
Cd1 N1 2.299(3) . ?
Cd1 N1 2.299(3) 2_656 ?
Cd1 O5 2.401(3) 5_666 ?
Cd1 O5 2.401(3) . ?
Cd2 N6 2.286(2) 2_454 ?
Cd2 N6 2.286(2) . ?
Cd2 N6 2.286(2) 5_454 ?
Cd2 N6 2.286(2) 6 ?
Cd2 O2 2.419(3) 5_454 ?
Cd2 O2 2.419(3) . ?
C1 N1 1.310(4) . ?
C1 N2 1.351(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.349(5) . ?
C2 N2 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 N1 1.376(4) . ?
C3 H3A 0.9300 . ?
C4 C9 1.377(4) . ?
C4 C5 1.383(4) . ?
C4 N2 1.436(4) . ?
C5 C6 1.373(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.395(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.391(4) . ?
C7 C10 1.494(4) . ?
C8 C9 1.378(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 N3 1.287(4) . ?
C10 C11 1.490(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N4 1.288(4) . ?
C12 C14 1.477(4) . ?
C12 C13 1.496(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.403(4) . ?
C14 C15 1.407(5) . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(4) . ?
C17 N5 1.445(3) . ?
C18 C19 1.389(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 N6 1.308(4) . ?
C20 N5 1.337(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.351(4) . ?
C21 N5 1.367(4) . ?
C21 H21A 0.9300 . ?
C22 N6 1.377(4) . ?
C22 H22A 0.9300 . ?
C23 F5 1.295(8) . ?
C23 F6 1.327(9) . ?
C23 S2 1.605(8) 6_565 ?
C23 S2 1.605(8) . ?
C23 F4 1.717(7) . ?
C23 F4 1.717(7) 6_565 ?
C24 F2 1.254(6) . ?
C24 F2 1.254(6) 6 ?
C24 F1 1.323(6) . ?
C24 F3 1.472(5) 6 ?
C24 F3 1.472(5) . ?
C24 S1 1.791(5) 6 ?
C24 S1 1.791(5) . ?
C25 C29 1.284(11) 5_455 ?
C25 C26 1.415(11) . ?
C25 H25A 0.9300 . ?
C26 C26 1.374(14) 5_455 ?
C26 C27 1.457(10) . ?
C27 C28 1.426(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.340(13) . ?
C28 H28A 0.9300 . ?
C29 C25 1.284(11) 5_455 ?
C29 H29A 0.9300 . ?
N3 N4 1.399(3) . ?
S1 S1 0.908(3) 6 ?
S1 O2 1.324(4) . ?
S1 O1 1.431(4) . ?
S1 O3 1.459(4) . ?
S1 F3 2.050(4) 6 ?
S2 S2 1.164(4) 6_565 ?
S2 O6 1.399(7) . ?
S2 O5 1.438(3) . ?
S2 O4 1.584(4) . ?
S2 F4 1.649(7) 6_565 ?
O1 F3 1.767(7) 6 ?
O2 S1 1.324(4) 6 ?
O3 S1 1.459(4) 6 ?
O4 S2 1.584(4) 6_565 ?
O5 S2 1.438(3) 6_565 ?
O6 F4 0.967(8) 6_565 ?
F2 F2 1.020(9) 6 ?
F2 F3 1.293(6) 6 ?
F3 F2 1.293(6) 6 ?
F3 O1 1.767(7) 6 ?
F3 S1 2.050(4) 6 ?
F4 O6 0.967(8) 6_565 ?
F4 S2 1.649(7) 6_565 ?
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
N2 C2 C3 N1 0.1(4) . . . . ?
C9 C4 C5 C6 -1.7(5) . . . . ?
N2 C4 C5 C6 177.0(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C10 -180.0(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C10 C7 C8 C9 179.7(3) . . . . ?
C5 C4 C9 C8 1.4(5) . . . . ?
N2 C4 C9 C8 -177.2(3) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C8 C7 C10 N3 179.7(3) . . . . ?
C6 C7 C10 N3 0.3(5) . . . . ?
C8 C7 C10 C11 0.0(5) . . . . ?
C6 C7 C10 C11 -179.4(3) . . . . ?
N4 C12 C14 C19 -3.9(5) . . . . ?
C13 C12 C14 C19 174.9(3) . . . . ?
N4 C12 C14 C15 176.7(3) . . . . ?
C13 C12 C14 C15 -4.6(5) . . . . ?
C19 C14 C15 C16 -1.3(5) . . . . ?
C12 C14 C15 C16 178.2(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 2.8(5) . . . . ?
C15 C16 C17 N5 -176.1(3) . . . . ?
C16 C17 C18 C19 -2.9(5) . . . . ?
N5 C17 C18 C19 176.0(3) . . . . ?
C17 C18 C19 C14 0.8(5) . . . . ?
C15 C14 C19 C18 1.2(5) . . . . ?
C12 C14 C19 C18 -178.3(3) . . . . ?
N5 C21 C22 N6 0.5(4) . . . . ?
C29 C25 C26 C26 0.0 5_455 . . 5_455 ?
C29 C25 C26 C27 180.0 5_455 . . . ?
C26 C26 C27 C28 0.0 5_455 . . . ?
C25 C26 C27 C28 180.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C25 0.0 . . . 5_455 ?
N2 C1 N1 C3 0.7(4) . . . . ?
N2 C1 N1 Cd1 163.5(2) . . . . ?
C2 C3 N1 C1 -0.4(4) . . . . ?
C2 C3 N1 Cd1 -163.2(2) . . . . ?
N1 Cd1 N1 C1 -110(38) 5_666 . . . ?
N1 Cd1 N1 C1 70.1(3) 6_565 . . . ?
N1 Cd1 N1 C1 -109.9(3) 2_656 . . . ?
O5 Cd1 N1 C1 160.4(3) 5_666 . . . ?
O5 Cd1 N1 C1 -19.6(3) . . . . ?
N1 Cd1 N1 C3 49(38) 5_666 . . . ?
N1 Cd1 N1 C3 -130.6(2) 6_565 . . . ?
N1 Cd1 N1 C3 49.4(2) 2_656 . . . ?
O5 Cd1 N1 C3 -40.3(3) 5_666 . . . ?
O5 Cd1 N1 C3 139.7(3) . . . . ?
N1 C1 N2 C2 -0.6(4) . . . . ?
N1 C1 N2 C4 -177.5(3) . . . . ?
C3 C2 N2 C1 0.3(4) . . . . ?
C3 C2 N2 C4 177.1(3) . . . . ?
C9 C4 N2 C1 149.1(3) . . . . ?
C5 C4 N2 C1 -29.6(5) . . . . ?
C9 C4 N2 C2 -27.1(5) . . . . ?
C5 C4 N2 C2 154.2(3) . . . . ?
C11 C10 N3 N4 1.9(5) . . . . ?
C7 C10 N3 N4 -177.8(3) . . . . ?
C14 C12 N4 N3 -178.2(3) . . . . ?
C13 C12 N4 N3 3.2(5) . . . . ?
C10 N3 N4 C12 -172.1(3) . . . . ?
N6 C20 N5 C21 0.5(4) . . . . ?
N6 C20 N5 C17 -178.3(3) . . . . ?
C22 C21 N5 C20 -0.6(4) . . . . ?
C22 C21 N5 C17 178.2(3) . . . . ?
C16 C17 N5 C20 135.0(4) . . . . ?
C18 C17 N5 C20 -43.9(5) . . . . ?
C16 C17 N5 C21 -43.6(5) . . . . ?
C18 C17 N5 C21 137.5(4) . . . . ?
N5 C20 N6 C22 -0.2(4) . . . . ?
N5 C20 N6 Cd2 177.1(2) . . . . ?
C21 C22 N6 C20 -0.2(4) . . . . ?
C21 C22 N6 Cd2 -177.4(2) . . . . ?
N6 Cd2 N6 C20 -109.1(3) 2_454 . . . ?
N6 Cd2 N6 C20 23(100) 5_454 . . . ?
N6 Cd2 N6 C20 70.9(3) 6 . . . ?
O2 Cd2 N6 C20 163.5(3) 5_454 . . . ?
O2 Cd2 N6 C20 -16.5(3) . . . . ?
N6 Cd2 N6 C22 67.5(3) 2_454 . . . ?
N6 Cd2 N6 C22 -160(100) 5_454 . . . ?
N6 Cd2 N6 C22 -112.5(3) 6 . . . ?
O2 Cd2 N6 C22 -19.9(3) 5_454 . . . ?
O2 Cd2 N6 C22 160.1(3) . . . . ?
F2 C24 S1 S1 127.6(4) . . . 6 ?
F2 C24 S1 S1 70.8(3) 6 . . 6 ?
F1 C24 S1 S1 -96.74(13) . . . 6 ?
F3 C24 S1 S1 167.5(3) 6 . . 6 ?
F3 C24 S1 S1 12.6(3) . . . 6 ?
F2 C24 S1 O2 -170.4(4) . . . . ?
F2 C24 S1 O2 132.8(4) 6 . . . ?
F1 C24 S1 O2 -34.72(17) . . . . ?
F3 C24 S1 O2 -130.4(3) 6 . . . ?
F3 C24 S1 O2 74.6(4) . . . . ?
S1 C24 S1 O2 62.02(16) 6 . . . ?
F2 C24 S1 O1 -62.0(4) . . . . ?
F2 C24 S1 O1 -118.8(4) 6 . . . ?
F1 C24 S1 O1 73.7(2) . . . . ?
F3 C24 S1 O1 -22.0(4) 6 . . . ?
F3 C24 S1 O1 -176.9(4) . . . . ?
S1 C24 S1 O1 170.5(2) 6 . . . ?
F2 C24 S1 O3 61.0(4) . . . . ?
F2 C24 S1 O3 4.2(4) 6 . . . ?
F1 C24 S1 O3 -163.26(12) . . . . ?
F3 C24 S1 O3 101.0(3) 6 . . . ?
F3 C24 S1 O3 -53.9(4) . . . . ?
S1 C24 S1 O3 -66.52(12) 6 . . . ?
F2 C24 S1 F3 -40.0(3) . . . 6 ?
F2 C24 S1 F3 -96.8(5) 6 . . 6 ?
F1 C24 S1 F3 95.7(3) . . . 6 ?
F3 C24 S1 F3 -154.9(6) . . . 6 ?
S1 C24 S1 F3 -167.5(3) 6 . . 6 ?
F5 C23 S2 S2 -105.7(4) . . . 6_565 ?
F6 C23 S2 S2 101.7(3) . . . 6_565 ?
F4 C23 S2 S2 -2.0(4) . . . 6_565 ?
F4 C23 S2 S2 -177.7(4) 6_565 . . 6_565 ?
F5 C23 S2 O6 79.9(5) . . . . ?
F6 C23 S2 O6 -72.7(4) . . . . ?
S2 C23 S2 O6 -174.4(3) 6_565 . . . ?
F4 C23 S2 O6 -176.4(5) . . . . ?
F4 C23 S2 O6 7.9(6) 6_565 . . . ?
F5 C23 S2 O5 -157.8(3) . . . . ?
F6 C23 S2 O5 49.5(3) . . . . ?
S2 C23 S2 O5 -52.1(3) 6_565 . . . ?
F4 C23 S2 O5 -54.2(6) . . . . ?
F4 C23 S2 O5 130.2(4) 6_565 . . . ?
F5 C23 S2 O4 -43.9(4) . . . . ?
F6 C23 S2 O4 163.5(2) . . . . ?
S2 C23 S2 O4 61.81(19) 6_565 . . . ?
F4 C23 S2 O4 59.8(5) . . . . ?
F4 C23 S2 O4 -115.9(4) 6_565 . . . ?
F5 C23 S2 F4 72.0(4) . . . 6_565 ?
F6 C23 S2 F4 -80.6(4) . . . 6_565 ?
S2 C23 S2 F4 177.7(4) 6_565 . . 6_565 ?
F4 C23 S2 F4 175.7(8) . . . 6_565 ?
S1 S1 O1 F3 74.7(10) 6 . . 6 ?
O2 S1 O1 F3 130.8(3) . . . 6 ?
O3 S1 O1 F3 -93.6(3) . . . 6 ?
C24 S1 O1 F3 18.1(3) . . . 6 ?
O1 S1 O2 S1 -170.24(19) . . . 6 ?
O3 S1 O2 S1 54.32(19) . . . 6 ?
C24 S1 O2 S1 -65.43(16) . . . 6 ?
F3 S1 O2 S1 -111.1(2) 6 . . 6 ?
S1 S1 O2 Cd2 -144.0(6) 6 . . . ?
O1 S1 O2 Cd2 45.8(6) . . . . ?
O3 S1 O2 Cd2 -89.7(5) . . . . ?
C24 S1 O2 Cd2 150.6(5) . . . . ?
F3 S1 O2 Cd2 104.9(6) 6 . . . ?
N6 Cd2 O2 S1 10.9(5) 2_454 . . . ?
N6 Cd2 O2 S1 -77.9(5) . . . . ?
N6 Cd2 O2 S1 102.1(5) 5_454 . . . ?
N6 Cd2 O2 S1 -169.1(5) 6 . . . ?
O2 Cd2 O2 S1 56.5(9) 5_454 . . . ?
N6 Cd2 O2 S1 -102.1(5) 2_454 . . 6 ?
N6 Cd2 O2 S1 169.1(5) . . . 6 ?
N6 Cd2 O2 S1 -10.9(5) 5_454 . . 6 ?
N6 Cd2 O2 S1 77.9(5) 6 . . 6 ?
O2 Cd2 O2 S1 -56.5(10) 5_454 . . 6 ?
O2 S1 O3 S1 -53.41(19) . . . 6 ?
O1 S1 O3 S1 177.7(2) . . . 6 ?
C24 S1 O3 S1 69.01(12) . . . 6 ?
F3 S1 O3 S1 115.21(16) 6 . . 6 ?
O6 S2 O4 S2 -168.8(4) . . . 6_565 ?
O5 S2 O4 S2 54.19(19) . . . 6_565 ?
C23 S2 O4 S2 -62.0(2) . . . 6_565 ?
F4 S2 O4 S2 -127.6(4) 6_565 . . 6_565 ?
O6 S2 O5 S2 165.1(4) . . . 6_565 ?
O4 S2 O5 S2 -55.6(2) . . . 6_565 ?
C23 S2 O5 S2 53.6(3) . . . 6_565 ?
F4 S2 O5 S2 126.7(5) 6_565 . . 6_565 ?
S2 S2 O5 Cd1 128.9(4) 6_565 . . . ?
O6 S2 O5 Cd1 -66.1(6) . . . . ?
O4 S2 O5 Cd1 73.3(3) . . . . ?
C23 S2 O5 Cd1 -177.6(3) . . . . ?
F4 S2 O5 Cd1 -104.4(6) 6_565 . . . ?
N1 Cd1 O5 S2 -87.5(3) 5_666 . . 6_565 ?
N1 Cd1 O5 S2 -3.3(3) 6_565 . . 6_565 ?
N1 Cd1 O5 S2 92.5(3) . . . 6_565 ?
N1 Cd1 O5 S2 176.7(3) 2_656 . . 6_565 ?
O5 Cd1 O5 S2 -135(100) 5_666 . . 6_565 ?
N1 Cd1 O5 S2 -176.7(3) 5_666 . . . ?
N1 Cd1 O5 S2 -92.5(3) 6_565 . . . ?
N1 Cd1 O5 S2 3.3(3) . . . . ?
N1 Cd1 O5 S2 87.5(3) 2_656 . . . ?
O5 Cd1 O5 S2 135(43) 5_666 . . . ?
S2 S2 O6 F4 -34.8(19) 6_565 . . 6_565 ?
O5 S2 O6 F4 -130.6(8) . . . 6_565 ?
O4 S2 O6 F4 95.6(8) . . . 6_565 ?
C23 S2 O6 F4 -12.2(9) . . . 6_565 ?
F1 C24 F2 F2 100.9(3) . . . 6 ?
F3 C24 F2 F2 -172.1(3) 6 . . 6 ?
F3 C24 F2 F2 -6.8(3) . . . 6 ?
S1 C24 F2 F2 -91.5(3) 6 . . 6 ?
S1 C24 F2 F2 -122.9(4) . . . 6 ?
F2 C24 F2 F3 172.1(3) 6 . . 6 ?
F1 C24 F2 F3 -87.0(3) . . . 6 ?
F3 C24 F2 F3 165.3(6) . . . 6 ?
S1 C24 F2 F3 80.6(4) 6 . . 6 ?
S1 C24 F2 F3 49.1(4) . . . 6 ?
F2 C24 F3 F2 6.1(2) . . . 6 ?
F1 C24 F3 F2 -110.9(5) . . . 6 ?
F3 C24 F3 F2 36.5(13) 6 . . 6 ?
S1 C24 F3 F2 136.5(4) 6 . . 6 ?
S1 C24 F3 F2 130.2(5) . . . 6 ?
F2 C24 F3 O1 -148.1(4) . . . 6 ?
F2 C24 F3 O1 -154.1(4) 6 . . 6 ?
F1 C24 F3 O1 95.0(4) . . . 6 ?
F3 C24 F3 O1 -117.6(13) 6 . . 6 ?
S1 C24 F3 O1 -17.6(3) 6 . . 6 ?
S1 C24 F3 O1 -24.0(4) . . . 6 ?
F2 C24 F3 S1 -130.4(5) . . . 6 ?
F2 C24 F3 S1 -136.5(4) 6 . . 6 ?
F1 C24 F3 S1 112.6(4) . . . 6 ?
F3 C24 F3 S1 -100.0(13) 6 . . 6 ?
S1 C24 F3 S1 -6.31(15) . . . 6 ?
F5 C23 F4 O6 140.9(11) . . . 6_565 ?
F6 C23 F4 O6 -105.9(11) . . . 6_565 ?
S2 C23 F4 O6 12.4(9) 6_565 . . 6_565 ?
S2 C23 F4 O6 14.0(12) . . . 6_565 ?
F4 C23 F4 O6 25(3) 6_565 . . 6_565 ?
F5 C23 F4 S2 128.5(6) . . . 6_565 ?
F6 C23 F4 S2 -118.2(6) . . . 6_565 ?
S2 C23 F4 S2 1.6(3) . . . 6_565 ?
F4 C23 F4 S2 13(2) 6_565 . . 6_565 ?
