#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:10:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179883 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/79/7017914.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_7017914
loop_
_publ_author_name
'Zheng, Ai-Xia'
'Wang, Hui-Fang'
'Lü, Chun-Ning'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Reactions of cadmium(II) nitrate with 4-(trimethylammonio)benzenethiolate
 in the presence of N-donor ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1039/c1dt11663k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C58 H58 Cd2 N10 S2, 4(F6 P)'
_chemical_formula_sum            'C58 H58 Cd2 F24 N10 P4 S2'
_chemical_formula_weight         1763.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.52(3)
_cell_angle_beta                 98.10(3)
_cell_angle_gamma                106.14(3)
_cell_formula_units_Z            1
_cell_length_a                   10.798(2)
_cell_length_b                   12.628(3)
_cell_length_c                   13.622(3)
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0672
_cell_volume                     1692.1(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15462
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+1.3681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                6471
_reflns_number_total             7574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11663k.txt
_cod_data_source_block           'data_2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1692.1(6)
_cod_database_code               7017914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.12627(3) 0.65193(2) 0.06341(2) 0.03436(11) Uani 1 1 d .
P1 P 0.78926(11) 0.88347(10) 0.30438(9) 0.0410(3) Uani 1 1 d .
P2 P 0.50323(12) 0.72606(12) 0.63428(11) 0.0513(3) Uani 1 1 d .
F1 F 0.6687(3) 0.8377(3) 0.2083(2) 0.0788(9) Uani 1 1 d .
F2 F 0.8146(4) 0.7633(2) 0.2778(3) 0.0767(9) Uani 1 1 d .
F3 F 0.8873(3) 0.9277(2) 0.2333(2) 0.0558(7) Uani 1 1 d .
F4 F 0.9128(3) 0.9313(3) 0.4004(2) 0.0666(8) Uani 1 1 d .
F5 F 0.7683(3) 1.0062(3) 0.3318(2) 0.0650(8) Uani 1 1 d .
F6 F 0.6958(3) 0.8420(3) 0.3774(2) 0.0698(8) Uani 1 1 d .
F7 F 0.5867(6) 0.8339(6) 0.7269(4) 0.178(3) Uani 1 1 d .
F8 F 0.4086(5) 0.7953(5) 0.6208(4) 0.137(2) Uani 1 1 d .
F9 F 0.4216(4) 0.6727(3) 0.7095(3) 0.0874(12) Uani 1 1 d .
F10 F 0.4200(9) 0.6276(6) 0.5454(5) 0.255(5) Uani 1 1 d .
F11 F 0.5845(3) 0.7773(3) 0.5580(2) 0.0686(8) Uani 1 1 d .
F12 F 0.6082(7) 0.6728(8) 0.6612(6) 0.217(4) Uani 1 1 d .
N1 N 0.2479(3) 0.7870(3) -0.0117(3) 0.0399(8) Uani 1 1 d .
N2 N -0.0021(3) 0.7621(3) 0.0098(2) 0.0366(7) Uani 1 1 d .
N3 N 0.2128(3) 0.7720(3) 0.2317(2) 0.0372(7) Uani 1 1 d .
N4 N 0.3238(3) 0.6216(3) 0.1351(2) 0.0343(7) Uani 1 1 d .
N9 N 0.0714(3) 0.3074(3) 0.4536(2) 0.0357(7) Uani 1 1 d .
S1 S -0.07695(10) 0.51321(8) 0.11194(7) 0.0347(2) Uani 1 1 d .
C1 C 0.3725(5) 0.7980(4) -0.0204(4) 0.0519(11) Uani 1 1 d .
H1A H 0.4203 0.7631 0.0174 0.062 Uiso 1 1 calc R
C2 C 0.4336(5) 0.8579(5) -0.0817(4) 0.0594(13) Uani 1 1 d .
H2A H 0.5204 0.8616 -0.0876 0.071 Uiso 1 1 calc R
C3 C 0.3660(5) 0.9122(4) -0.1344(4) 0.0580(13) Uani 1 1 d .
H3A H 0.4056 0.9539 -0.1770 0.070 Uiso 1 1 calc R
C4 C 0.2402(5) 0.9046(4) -0.1240(4) 0.0507(11) Uani 1 1 d .
H4A H 0.1933 0.9432 -0.1579 0.061 Uiso 1 1 calc R
C5 C 0.1817(4) 0.8400(3) -0.0634(3) 0.0378(9) Uani 1 1 d .
C6 C 0.0437(4) 0.8258(3) -0.0518(3) 0.0364(8) Uani 1 1 d .
C7 C -0.0366(5) 0.8760(4) -0.1011(3) 0.0450(10) Uani 1 1 d .
H7A H -0.0041 0.9200 -0.1444 0.054 Uiso 1 1 calc R
C8 C -0.1626(5) 0.8615(4) -0.0866(4) 0.0536(12) Uani 1 1 d .
H8A H -0.2173 0.8943 -0.1206 0.064 Uiso 1 1 calc R
C9 C -0.2081(5) 0.7980(4) -0.0214(4) 0.0558(12) Uani 1 1 d .
H9A H -0.2936 0.7875 -0.0093 0.067 Uiso 1 1 calc R
C10 C -0.1246(4) 0.7503(4) 0.0252(4) 0.0465(10) Uani 1 1 d .
H10A H -0.1549 0.7075 0.0700 0.056 Uiso 1 1 calc R
C11 C 0.1624(4) 0.8531(4) 0.2763(4) 0.0468(10) Uani 1 1 d .
H11A H 0.0875 0.8605 0.2377 0.056 Uiso 1 1 calc R
C12 C 0.2146(5) 0.9249(4) 0.3745(4) 0.0488(11) Uani 1 1 d .
H12A H 0.1761 0.9798 0.4027 0.059 Uiso 1 1 calc R
C13 C 0.3250(5) 0.9153(4) 0.4314(4) 0.0521(11) Uani 1 1 d .
H13A H 0.3633 0.9639 0.4991 0.063 Uiso 1 1 calc R
C14 C 0.3787(4) 0.8328(4) 0.3875(3) 0.0447(10) Uani 1 1 d .
H14A H 0.4540 0.8249 0.4249 0.054 Uiso 1 1 calc R
C15 C 0.3199(4) 0.7619(3) 0.2875(3) 0.0336(8) Uani 1 1 d .
C16 C 0.3703(4) 0.6694(3) 0.2370(3) 0.0336(8) Uani 1 1 d .
C17 C 0.4567(4) 0.6307(4) 0.2941(3) 0.0428(9) Uani 1 1 d .
H17A H 0.4857 0.6629 0.3662 0.051 Uiso 1 1 calc R
C18 C 0.4990(5) 0.5439(4) 0.2424(4) 0.0527(11) Uani 1 1 d .
H18A H 0.5576 0.5167 0.2792 0.063 Uiso 1 1 calc R
C19 C 0.4548(5) 0.4978(4) 0.1371(4) 0.0509(11) Uani 1 1 d .
H19A H 0.4843 0.4400 0.1006 0.061 Uiso 1 1 calc R
C20 C 0.3666(4) 0.5379(4) 0.0862(3) 0.0435(9) Uani 1 1 d .
H20A H 0.3350 0.5055 0.0143 0.052 Uiso 1 1 calc R
C21 C -0.0313(4) 0.4539(3) 0.2119(3) 0.0325(8) Uani 1 1 d .
C22 C 0.0960(4) 0.4503(4) 0.2409(3) 0.0444(10) Uani 1 1 d .
H22A H 0.1610 0.4798 0.2063 0.053 Uiso 1 1 calc R
C23 C 0.1288(4) 0.4044(4) 0.3193(3) 0.0441(10) Uani 1 1 d .
H23A H 0.2154 0.4031 0.3381 0.053 Uiso 1 1 calc R
C24 C 0.0335(4) 0.3603(3) 0.3701(3) 0.0322(8) Uani 1 1 d .
C25 C -0.0940(4) 0.3581(3) 0.3403(3) 0.0373(8) Uani 1 1 d .
H25A H -0.1597 0.3244 0.3725 0.045 Uiso 1 1 calc R
C26 C -0.1256(4) 0.4062(4) 0.2619(3) 0.0379(9) Uani 1 1 d .
H26A H -0.2127 0.4062 0.2426 0.045 Uiso 1 1 calc R
C27 C -0.0315(5) 0.2853(5) 0.5159(4) 0.0636(15) Uani 1 1 d .
H27A H -0.0032 0.2514 0.5684 0.095 Uiso 1 1 calc R
H27B H -0.1142 0.2328 0.4707 0.095 Uiso 1 1 calc R
H27C H -0.0439 0.3573 0.5490 0.095 Uiso 1 1 calc R
C28 C 0.2006(4) 0.3839(4) 0.5260(3) 0.0466(10) Uani 1 1 d .
H28A H 0.2233 0.3481 0.5786 0.070 Uiso 1 1 calc R
H28B H 0.1923 0.4577 0.5588 0.070 Uiso 1 1 calc R
H28C H 0.2696 0.3951 0.4872 0.070 Uiso 1 1 calc R
C29 C 0.0893(6) 0.1945(4) 0.4032(4) 0.0562(12) Uani 1 1 d .
H29A H 0.1142 0.1598 0.4561 0.084 Uiso 1 1 calc R
H29B H 0.1582 0.2079 0.3646 0.084 Uiso 1 1 calc R
H29C H 0.0071 0.1431 0.3566 0.084 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Cd1 N1 93.86(12) . .
N3 Cd1 N2 96.02(11) . .
N1 Cd1 N2 69.16(11) . .
N3 Cd1 N4 70.05(11) . .
N1 Cd1 N4 90.78(11) . .
N2 Cd1 N4 155.19(12) . .
N3 Cd1 S1 163.61(8) . 2_565
N1 Cd1 S1 89.81(9) . 2_565
N2 Cd1 S1 100.21(9) . 2_565
N4 Cd1 S1 93.96(9) . 2_565
N3 Cd1 S1 94.46(9) . .
N1 Cd1 S1 160.88(9) . .
N2 Cd1 S1 92.85(9) . .
N4 Cd1 S1 108.24(8) . .
S1 Cd1 S1 87.04(5) 2_565 .
N3 Cd1 Cd1 135.47(9) . 2_565
N1 Cd1 Cd1 130.65(9) . 2_565
N2 Cd1 Cd1 98.98(9) . 2_565
N4 Cd1 Cd1 105.31(8) . 2_565
S1 Cd1 Cd1 43.71(3) 2_565 2_565
S1 Cd1 Cd1 43.32(3) . 2_565
F1 P1 F2 90.9(2) . .
F1 P1 F6 91.55(18) . .
F2 P1 F6 90.18(18) . .
F1 P1 F5 90.31(19) . .
F2 P1 F5 178.3(2) . .
F6 P1 F5 90.94(17) . .
F1 P1 F4 178.90(18) . .
F2 P1 F4 89.44(19) . .
F6 P1 F4 89.50(17) . .
F5 P1 F4 89.33(18) . .
F1 P1 F3 90.05(17) . .
F2 P1 F3 90.18(16) . .
F6 P1 F3 178.35(19) . .
F5 P1 F3 88.66(15) . .
F4 P1 F3 88.90(16) . .
F10 P2 F12 96.3(6) . .
F10 P2 F8 92.2(5) . .
F12 P2 F8 171.5(5) . .
F10 P2 F7 177.1(6) . .
F12 P2 F7 86.6(5) . .
F8 P2 F7 85.0(4) . .
F10 P2 F11 89.3(2) . .
F12 P2 F11 89.0(2) . .
F8 P2 F11 91.3(2) . .
F7 P2 F11 90.4(2) . .
F10 P2 F9 89.9(3) . .
F12 P2 F9 90.5(2) . .
F8 P2 F9 89.2(2) . .
F7 P2 F9 90.4(2) . .
F11 P2 F9 179.1(2) . .
C1 N1 C5 118.1(4) . .
C1 N1 Cd1 123.1(3) . .
C5 N1 Cd1 117.8(3) . .
C10 N2 C6 119.0(3) . .
C10 N2 Cd1 123.0(3) . .
C6 N2 Cd1 117.2(3) . .
C15 N3 C11 117.9(3) . .
C15 N3 Cd1 118.7(2) . .
C11 N3 Cd1 123.4(3) . .
C16 N4 C20 118.9(3) . .
C16 N4 Cd1 115.9(2) . .
C20 N4 Cd1 122.8(3) . .
C27 N9 C28 108.6(4) . .
C27 N9 C29 108.6(4) . .
C28 N9 C29 107.7(3) . .
C27 N9 C24 112.3(3) . .
C28 N9 C24 110.9(3) . .
C29 N9 C24 108.7(3) . .
C21 S1 Cd1 105.59(13) . 2_565
C21 S1 Cd1 114.44(13) . .
Cd1 S1 Cd1 92.96(5) 2_565 .
N1 C1 C2 123.1(4) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 118.8(4) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 118.8(4) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C3 C4 C5 120.0(4) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
N1 C5 C4 121.2(4) . .
N1 C5 C6 116.5(3) . .
C4 C5 C6 122.3(4) . .
N2 C6 C7 120.3(4) . .
N2 C6 C5 117.0(3) . .
C7 C6 C5 122.6(4) . .
C8 C7 C6 120.3(4) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C7 C8 C9 119.1(4) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C10 C9 C8 118.2(5) . .
C10 C9 H9A 120.9 . .
C8 C9 H9A 120.9 . .
N2 C10 C9 123.1(4) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
N3 C11 C12 123.3(4) . .
N3 C11 H11A 118.3 . .
C12 C11 H11A 118.3 . .
C11 C12 C13 118.8(4) . .
C11 C12 H12A 120.6 . .
C13 C12 H12A 120.6 . .
C12 C13 C14 119.0(4) . .
C12 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
C13 C14 C15 119.3(4) . .
C13 C14 H14A 120.4 . .
C15 C14 H14A 120.4 . .
N3 C15 C14 121.7(3) . .
N3 C15 C16 116.4(3) . .
C14 C15 C16 121.9(3) . .
N4 C16 C17 121.6(3) . .
N4 C16 C15 116.8(3) . .
C17 C16 C15 121.5(4) . .
C18 C17 C16 118.6(4) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C19 C18 C17 119.7(4) . .
C19 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
C18 C19 C20 118.5(4) . .
C18 C19 H19A 120.8 . .
C20 C19 H19A 120.8 . .
N4 C20 C19 122.6(4) . .
N4 C20 H20A 118.7 . .
C19 C20 H20A 118.7 . .
C26 C21 C22 117.8(3) . .
C26 C21 S1 119.5(3) . .
C22 C21 S1 122.7(3) . .
C23 C22 C21 121.4(4) . .
C23 C22 H22A 119.3 . .
C21 C22 H22A 119.3 . .
C22 C23 C24 119.5(4) . .
C22 C23 H23A 120.2 . .
C24 C23 H23A 120.2 . .
C25 C24 C23 120.4(3) . .
C25 C24 N9 121.1(3) . .
C23 C24 N9 118.3(3) . .
C24 C25 C26 119.4(3) . .
C24 C25 H25A 120.3 . .
C26 C25 H25A 120.3 . .
C21 C26 C25 121.3(4) . .
C21 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
N9 C27 H27A 109.5 . .
N9 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N9 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N9 C28 H28A 109.5 . .
N9 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N9 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N9 C29 H29A 109.5 . .
N9 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N9 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.326(3) .
Cd1 N1 2.372(3) .
Cd1 N2 2.378(3) .
Cd1 N4 2.386(3) .
Cd1 S1 2.6520(15) 2_565
Cd1 S1 2.6711(13) .
Cd1 Cd1 3.860(2) 2_565
P1 F1 1.578(3) .
P1 F2 1.584(3) .
P1 F6 1.585(3) .
P1 F5 1.595(3) .
P1 F4 1.596(3) .
P1 F3 1.607(3) .
P2 F10 1.479(5) .
P2 F12 1.515(4) .
P2 F8 1.537(4) .
P2 F7 1.566(6) .
P2 F11 1.588(3) .
P2 F9 1.590(3) .
N1 C1 1.339(6) .
N1 C5 1.342(5) .
N2 C10 1.341(5) .
N2 C6 1.344(5) .
N3 C15 1.345(5) .
N3 C11 1.352(5) .
N4 C16 1.336(5) .
N4 C20 1.342(5) .
N9 C27 1.495(5) .
N9 C28 1.507(5) .
N9 C29 1.508(5) .
N9 C24 1.512(4) .
S1 C21 1.774(4) .
S1 Cd1 2.6520(15) 2_565
C1 C2 1.371(6) .
C1 H1A 0.9400 .
C2 C3 1.372(7) .
C2 H2A 0.9400 .
C3 C4 1.365(7) .
C3 H3A 0.9400 .
C4 C5 1.387(6) .
C4 H4A 0.9400 .
C5 C6 1.486(6) .
C6 C7 1.395(5) .
C7 C8 1.370(7) .
C7 H7A 0.9400 .
C8 C9 1.382(7) .
C8 H8A 0.9400 .
C9 C10 1.378(6) .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C11 C12 1.366(6) .
C11 H11A 0.9400 .
C12 C13 1.378(7) .
C12 H12A 0.9400 .
C13 C14 1.386(6) .
C13 H13A 0.9400 .
C14 C15 1.389(6) .
C14 H14A 0.9400 .
C15 C16 1.489(5) .
C16 C17 1.393(5) .
C17 C18 1.382(6) .
C17 H17A 0.9400 .
C18 C19 1.374(7) .
C18 H18A 0.9400 .
C19 C20 1.376(6) .
C19 H19A 0.9400 .
C20 H20A 0.9400 .
C21 C26 1.382(5) .
C21 C22 1.392(5) .
C22 C23 1.378(6) .
C22 H22A 0.9400 .
C23 C24 1.382(5) .
C23 H23A 0.9400 .
C24 C25 1.370(5) .
C25 C26 1.394(5) .
C25 H25A 0.9400 .
C26 H26A 0.9400 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4A F3 0.94 2.41 3.334(5) 168.9 2_675
C11 H11A F3 0.94 2.53 3.373(5) 149.2 1_455
C14 H14A F11 0.94 2.43 3.317(5) 157.6 .
C22 H22A N4 0.94 2.60 3.507(5) 161.5 .
C18 H18A F9 0.94 2.50 3.261(5) 138.1 2_666
C23 H23A F12 0.94 2.36 3.245(6) 157.3 2_666
C29 H29A F4 0.97 2.50 3.414(5) 157.0 2_666
C26 H26A F9 0.94 2.44 3.182(5) 135.3 2_566
C8 H8A F7 0.94 2.55 3.321(8) 139.5 1_454
