#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:46:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179595 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505986.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_4505986
loop_
_publ_author_name
'Yu, Zhi-Quan'
'Pan, Mei'
'Jiang, Ji-Jun'
'Liu, Zhi-Min'
'Su, Cheng-Yong'
_publ_section_title
;
 Anion Modulated Structural Diversification in the Assembly of Cd(II)
 Complexes Based on a Balance-like Dipodal Ligand
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2389
_journal_paper_doi               10.1021/cg300051w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C54 H48 Cd F6 N8 O16 S2'
_chemical_formula_weight         1355.52
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.587(3)
_cell_angle_beta                 95.215(3)
_cell_angle_gamma                107.603(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5972(4)
_cell_length_b                   11.8310(6)
_cell_length_c                   13.0406(4)
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2257
_cell_measurement_theta_min      3.2350
_cell_volume                     1357.73(11)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω 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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8000
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.8927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0460
_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)+(0.0788P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3433
_reflns_number_total             4676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300051w_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        1357.73(10)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4505986
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 1.0000 0.0000 1.0000 0.03110(17) Uani 1 2 d S
C1 C 1.0702(5) -0.2485(4) 0.9957(3) 0.0379(11) Uani 1 1 d .
H1A H 1.1304 -0.1923 1.0592 0.045 Uiso 1 1 calc R
C2 C 1.0874(5) -0.3623(4) 0.9640(3) 0.0411(11) Uani 1 1 d .
H2A H 1.1604 -0.3823 1.0037 0.049 Uiso 1 1 calc R
C3 C 0.9979(5) -0.4453(4) 0.8749(3) 0.0390(11) Uani 1 1 d .
H3A H 1.0084 -0.5236 0.8511 0.047 Uiso 1 1 calc R
C4 C 0.8913(5) -0.4132(3) 0.8196(3) 0.0337(10) Uani 1 1 d .
C5 C 0.8842(4) -0.2963(3) 0.8547(3) 0.0307(10) Uani 1 1 d .
H5A H 0.8135 -0.2731 0.8160 0.037 Uiso 1 1 calc R
C6 C 0.7189(5) -0.6221(3) 0.7257(3) 0.0318(10) Uani 1 1 d .
C7 C 0.6277(5) -0.6854(3) 0.6166(3) 0.0284(9) Uani 1 1 d .
H7A H 0.5209 -0.7197 0.6229 0.034 Uiso 1 1 calc R
C8 C 0.6482(6) -0.5840(4) 0.5584(3) 0.0391(11) Uani 1 1 d .
H8A H 0.5517 -0.5702 0.5424 0.047 Uiso 1 1 calc R
C9 C 0.7586(6) -0.4703(4) 0.6337(3) 0.0485(13) Uani 1 1 d .
C10 C 0.6784(4) -0.7884(3) 0.5534(3) 0.0265(9) Uani 1 1 d .
H10A H 0.6744 -0.8531 0.5923 0.032 Uiso 1 1 calc R
C11 C 0.8315(4) -0.7338(4) 0.5297(3) 0.0328(10) Uani 1 1 d .
H11 H 0.9126 -0.7587 0.5508 0.039 Uiso 1 1 calc R
C12 C 0.8435(5) -0.6491(4) 0.4775(3) 0.0420(12) Uani 1 1 d .
H12A H 0.9341 -0.6093 0.4567 0.050 Uiso 1 1 calc R
C13 C 0.7076(6) -0.6195(3) 0.4533(3) 0.0407(12) Uani 1 1 d .
H13A H 0.7251 -0.5532 0.4150 0.049 Uiso 1 1 calc R
C14 C 0.6188(5) -0.7900(4) 0.2803(3) 0.0366(10) Uani 1 1 d .
C15 C 0.5830(5) -0.7391(3) 0.3873(3) 0.0337(10) Uani 1 1 d .
H15A H 0.4865 -0.7234 0.3778 0.040 Uiso 1 1 calc R
C16 C 0.5695(4) -0.8406(3) 0.4465(3) 0.0263(9) Uani 1 1 d .
H16A H 0.4659 -0.8707 0.4609 0.032 Uiso 1 1 calc R
C17 C 0.5986(4) -0.9416(3) 0.3707(3) 0.0248(9) Uani 1 1 d .
C18 C 0.6249(4) -0.9900(3) 0.1792(3) 0.0248(8) Uani 1 1 d .
C19 C 0.7530(4) -0.9655(3) 0.1356(3) 0.0283(9) Uani 1 1 d .
H19A H 0.8365 -0.8967 0.1728 0.034 Uiso 1 1 calc R
C20 C 0.6456(4) -1.1328(4) -0.0070(3) 0.0306(9) Uani 1 1 d .
H20A H 0.6513 -1.1820 -0.0735 0.037 Uiso 1 1 calc R
C21 C 0.5180(5) -1.1641(4) 0.0336(3) 0.0392(11) Uani 1 1 d .
H21A H 0.4370 -1.2348 -0.0039 0.047 Uiso 1 1 calc R
C22 C 0.5067(5) -1.0932(4) 0.1291(3) 0.0369(10) Uani 1 1 d .
H22A H 0.4193 -1.1150 0.1595 0.044 Uiso 1 1 calc R
C23 C 0.9119(5) -0.0503(4) 0.6302(3) 0.0394(11) Uani 1 1 d .
C24 C 1.4388(9) -0.5081(6) 0.8319(5) 0.089(2) Uani 1 1 d .
H24A H 1.4282 -0.4257 0.8464 0.107 Uiso 1 1 calc R
H24B H 1.5409 -0.4992 0.8626 0.107 Uiso 1 1 calc R
C25 C 1.3250(11) -0.5930(9) 0.8823(7) 0.134(3) Uani 1 1 d .
H25A H 1.3750 -0.6240 0.9343 0.161 Uiso 1 1 calc R
H25B H 1.2619 -0.5500 0.9182 0.161 Uiso 1 1 calc R
C26 C 1.2360(13) -0.6953(9) 0.7872(8) 0.173(5) Uani 1 1 d .
H26A H 1.2640 -0.7695 0.7858 0.208 Uiso 1 1 calc R
H26B H 1.1289 -0.7159 0.7905 0.208 Uiso 1 1 calc R
C27 C 1.2676(8) -0.6534(6) 0.6935(6) 0.085(2) Uani 1 1 d .
H27A H 1.2670 -0.7224 0.6346 0.102 Uiso 1 1 calc R
H27B H 1.1922 -0.6185 0.6703 0.102 Uiso 1 1 calc R
N1 N 0.9738(4) -0.2144(3) 0.9416(3) 0.0312(8) Uani 1 1 d .
N2 N 0.7940(4) -0.4983(3) 0.7288(3) 0.0354(9) Uani 1 1 d .
N3 N 0.6172(3) -0.9089(3) 0.2748(2) 0.0269(7) Uani 1 1 d .
N4 N 0.7642(4) -1.0344(3) 0.0436(2) 0.0289(8) Uani 1 1 d .
O1 O 0.8120(5) -0.3714(3) 0.6161(2) 0.0781(14) Uani 1 1 d .
O2 O 0.7281(3) -0.6646(2) 0.8005(2) 0.0412(8) Uani 1 1 d .
O3 O 0.6443(4) -0.7390(3) 0.2106(2) 0.0536(9) Uani 1 1 d .
O4 O 0.6051(3) -1.0381(2) 0.3843(2) 0.0332(7) Uani 1 1 d .
O5 O 0.7244(4) -0.1430(3) 0.7455(3) 0.0603(10) Uani 1 1 d .
O6 O 0.9505(4) 0.0208(3) 0.8322(2) 0.0503(8) Uani 1 1 d .
O7 O 0.7550(4) 0.0618(4) 0.7321(3) 0.0641(10) Uani 1 1 d .
O8 O 1.4118(5) -0.5611(4) 0.7219(4) 0.0874(13) Uani 1 1 d .
F1 F 0.8109(3) -0.1099(3) 0.5433(2) 0.0746(10) Uani 1 1 d .
F2 F 0.9991(3) -0.1155(3) 0.6387(2) 0.0602(8) Uani 1 1 d .
F3 F 0.9934(4) 0.0550(3) 0.6168(2) 0.0753(10) Uani 1 1 d .
S1 S 0.82449(12) -0.02511(11) 0.74689(8) 0.0386(3) Uani 1 1 d .
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
O6 Cd1 O6 180.000(1) 2_757 .
O6 Cd1 N4 81.20(11) 2_757 1_566
O6 Cd1 N4 98.80(11) . 1_566
O6 Cd1 N4 98.80(11) 2_757 2_746
O6 Cd1 N4 81.20(11) . 2_746
N4 Cd1 N4 180.000(1) 1_566 2_746
O6 Cd1 N1 94.55(12) 2_757 2_757
O6 Cd1 N1 85.45(12) . 2_757
N4 Cd1 N1 84.93(11) 1_566 2_757
N4 Cd1 N1 95.07(11) 2_746 2_757
O6 Cd1 N1 85.45(12) 2_757 .
O6 Cd1 N1 94.55(12) . .
N4 Cd1 N1 95.07(11) 1_566 .
N4 Cd1 N1 84.93(11) 2_746 .
N1 Cd1 N1 180.0 2_757 .
N1 C1 C2 123.0(4) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C3 C2 C1 119.0(5) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C2 C3 C4 118.9(4) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 C3 118.5(4) . .
C5 C4 N2 121.2(4) . .
C3 C4 N2 120.3(4) . .
N1 C5 C4 122.4(4) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
O2 C6 N2 123.5(4) . .
O2 C6 C7 127.9(3) . .
N2 C6 C7 108.6(3) . .
C6 C7 C8 104.7(3) . .
C6 C7 C10 113.6(3) . .
C8 C7 C10 109.3(3) . .
C6 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
C10 C7 H7A 109.7 . .
C9 C8 C7 106.0(3) . .
C9 C8 C13 110.8(4) . .
C7 C8 C13 110.2(3) . .
C9 C8 H8A 109.9 . .
C7 C8 H8A 109.9 . .
C13 C8 H8A 109.9 . .
O1 C9 N2 124.4(4) . .
O1 C9 C8 127.3(4) . .
N2 C9 C8 108.3(3) . .
C11 C10 C16 107.8(3) . .
C11 C10 C7 109.7(3) . .
C16 C10 C7 104.6(3) . .
C11 C10 H10A 111.5 . .
C16 C10 H10A 111.5 . .
C7 C10 H10A 111.5 . .
C12 C11 C10 114.4(4) . .
C12 C11 H11 122.8 . .
C10 C11 H11 122.8 . .
C11 C12 C13 115.8(4) . .
C11 C12 H12A 122.1 . .
C13 C12 H12A 122.1 . .
C12 C13 C8 109.2(4) . .
C12 C13 C15 108.7(3) . .
C8 C13 C15 103.8(3) . .
C12 C13 H13A 111.6 . .
C8 C13 H13A 111.6 . .
C15 C13 H13A 111.6 . .
O3 C14 N3 124.7(4) . .
O3 C14 C15 127.2(4) . .
N3 C14 C15 108.0(3) . .
C14 C15 C16 104.9(3) . .
C14 C15 C13 112.6(4) . .
C16 C15 C13 109.1(3) . .
C14 C15 H15A 110.0 . .
C16 C15 H15A 110.0 . .
C13 C15 H15A 110.0 . .
C17 C16 C15 105.2(3) . .
C17 C16 C10 114.2(3) . .
C15 C16 C10 109.8(3) . .
C17 C16 H16A 109.2 . .
C15 C16 H16A 109.2 . .
C10 C16 H16A 109.2 . .
O4 C17 N3 122.9(3) . .
O4 C17 C16 128.6(3) . .
N3 C17 C16 108.5(3) . .
C22 C18 C19 119.0(3) . .
C22 C18 N3 121.1(3) . .
C19 C18 N3 119.8(3) . .
N4 C19 C18 122.6(3) . .
N4 C19 H19A 118.7 . .
C18 C19 H19A 118.7 . .
N4 C20 C21 122.4(4) . .
N4 C20 H20A 118.8 . .
C21 C20 H20A 118.8 . .
C20 C21 C22 119.8(4) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C21 C22 C18 118.3(4) . .
C21 C22 H22A 120.9 . .
C18 C22 H22A 120.9 . .
F3 C23 F2 107.3(4) . .
F3 C23 F1 108.8(4) . .
F2 C23 F1 107.4(4) . .
F3 C23 S1 110.4(3) . .
F2 C23 S1 112.0(3) . .
F1 C23 S1 110.9(3) . .
O8 C24 C25 108.0(6) . .
O8 C24 H24A 110.1 . .
C25 C24 H24A 110.1 . .
O8 C24 H24B 110.1 . .
C25 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C26 C25 C24 102.5(7) . .
C26 C25 H25A 111.3 . .
C24 C25 H25A 111.3 . .
C26 C25 H25B 111.3 . .
C24 C25 H25B 111.3 . .
H25A C25 H25B 109.2 . .
C27 C26 C25 107.4(8) . .
C27 C26 H26A 110.2 . .
C25 C26 H26A 110.2 . .
C27 C26 H26B 110.2 . .
C25 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
O8 C27 C26 106.8(6) . .
O8 C27 H27A 110.4 . .
C26 C27 H27A 110.4 . .
O8 C27 H27B 110.4 . .
C26 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
C1 N1 C5 118.1(3) . .
C1 N1 Cd1 114.8(3) . .
C5 N1 Cd1 126.6(3) . .
C9 N2 C4 124.5(3) . .
C9 N2 C6 112.2(3) . .
C4 N2 C6 123.3(3) . .
C14 N3 C17 113.0(3) . .
C14 N3 C18 122.8(3) . .
C17 N3 C18 124.1(3) . .
C19 N4 C20 117.8(3) . .
C19 N4 Cd1 116.9(2) . 1_544
C20 N4 Cd1 124.0(2) . 1_544
S1 O6 Cd1 136.8(2) . .
C24 O8 C27 108.7(5) . .
O7 S1 O5 114.6(2) . .
O7 S1 O6 115.0(2) . .
O5 S1 O6 113.7(2) . .
O7 S1 C23 104.4(2) . .
O5 S1 C23 105.5(2) . .
O6 S1 C23 101.76(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.278(3) 2_757
Cd1 O6 2.278(3) .
Cd1 N4 2.321(3) 1_566
Cd1 N4 2.321(3) 2_746
Cd1 N1 2.411(3) 2_757
Cd1 N1 2.411(3) .
C1 N1 1.322(6) .
C1 C2 1.383(6) .
C1 H1A 0.9500 .
C2 C3 1.365(6) .
C2 H2A 0.9500 .
C3 C4 1.390(6) .
C3 H3A 0.9500 .
C4 C5 1.383(6) .
C4 N2 1.413(5) .
C5 N1 1.342(5) .
C5 H5A 0.9500 .
C6 O2 1.198(5) .
C6 N2 1.414(5) .
C6 C7 1.505(5) .
C7 C8 1.528(5) .
C7 C10 1.547(5) .
C7 H7A 1.0000 .
C8 C9 1.506(6) .
C8 C13 1.555(6) .
C8 H8A 1.0000 .
C9 O1 1.208(5) .
C9 N2 1.390(5) .
C10 C11 1.506(5) .
C10 C16 1.545(5) .
C10 H10A 1.0000 .
C11 C12 1.313(6) .
C11 H11 0.9500 .
C12 C13 1.474(7) .
C12 H12A 0.9500 .
C13 C15 1.559(6) .
C13 H13A 1.0000 .
C14 O3 1.199(5) .
C14 N3 1.388(5) .
C14 C15 1.509(5) .
C15 C16 1.543(5) .
C15 H15A 1.0000 .
C16 C17 1.490(5) .
C16 H16A 1.0000 .
C17 O4 1.212(5) .
C17 N3 1.398(4) .
C18 C22 1.373(5) .
C18 C19 1.379(5) .
C18 N3 1.421(5) .
C19 N4 1.329(5) .
C19 H19A 0.9500 .
C20 N4 1.346(5) .
C20 C21 1.358(6) .
C20 H20A 0.9500 .
C21 C22 1.375(6) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 F3 1.313(5) .
C23 F2 1.311(5) .
C23 F1 1.326(5) .
C23 S1 1.815(4) .
C24 O8 1.400(7) .
C24 C25 1.545(11) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.503(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.439(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O8 1.436(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
N4 Cd1 2.321(3) 1_544
O5 S1 1.430(3) .
O6 S1 1.446(3) .
O7 S1 1.420(4) .
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_4
N1 C1 C2 C3 -2.2(6) . .
C1 C2 C3 C4 -0.7(6) . .
C2 C3 C4 C5 2.6(6) . .
C2 C3 C4 N2 -178.1(4) . .
C3 C4 C5 N1 -1.8(6) . .
N2 C4 C5 N1 178.9(3) . .
O2 C6 C7 C8 174.9(4) . .
N2 C6 C7 C8 -3.9(5) . .
O2 C6 C7 C10 -65.9(6) . .
N2 C6 C7 C10 115.3(4) . .
C6 C7 C8 C9 4.2(5) . .
C10 C7 C8 C9 -117.9(4) . .
C6 C7 C8 C13 124.1(4) . .
C10 C7 C8 C13 2.0(5) . .
C7 C8 C9 O1 175.3(5) . .
C13 C8 C9 O1 55.8(7) . .
C7 C8 C9 N2 -3.1(5) . .
C13 C8 C9 N2 -122.7(4) . .
C6 C7 C10 C11 -65.3(4) . .
C8 C7 C10 C11 51.3(4) . .
C6 C7 C10 C16 179.3(3) . .
C8 C7 C10 C16 -64.2(4) . .
C16 C10 C11 C12 56.6(4) . .
C7 C10 C11 C12 -56.8(4) . .
C10 C11 C12 C13 1.4(5) . .
C11 C12 C13 C8 54.9(5) . .
C11 C12 C13 C15 -57.7(5) . .
C9 C8 C13 C12 62.8(4) . .
C7 C8 C13 C12 -54.2(4) . .
C9 C8 C13 C15 178.6(4) . .
C7 C8 C13 C15 61.6(4) . .
O3 C14 C15 C16 -176.8(5) . .
N3 C14 C15 C16 3.3(5) . .
O3 C14 C15 C13 -58.3(6) . .
N3 C14 C15 C13 121.8(4) . .
C12 C13 C15 C14 -63.9(4) . .
C8 C13 C15 C14 180.0(3) . .
C12 C13 C15 C16 52.2(4) . .
C8 C13 C15 C16 -64.0(4) . .
C14 C15 C16 C17 0.2(4) . .
C13 C15 C16 C17 -120.6(4) . .
C14 C15 C16 C10 123.5(3) . .
C13 C15 C16 C10 2.7(5) . .
C11 C10 C16 C17 62.4(4) . .
C7 C10 C16 C17 179.2(3) . .
C11 C10 C16 C15 -55.4(4) . .
C7 C10 C16 C15 61.3(4) . .
C15 C16 C17 O4 177.1(4) . .
C10 C16 C17 O4 56.6(5) . .
C15 C16 C17 N3 -3.6(4) . .
C10 C16 C17 N3 -124.1(3) . .
C22 C18 C19 N4 3.6(6) . .
N3 C18 C19 N4 -176.4(3) . .
N4 C20 C21 C22 0.8(7) . .
C20 C21 C22 C18 1.7(7) . .
C19 C18 C22 C21 -3.8(6) . .
N3 C18 C22 C21 176.2(4) . .
O8 C24 C25 C26 -0.1(10) . .
C24 C25 C26 C27 -15.3(11) . .
C25 C26 C27 O8 25.3(11) . .
C2 C1 N1 C5 3.1(6) . .
C2 C1 N1 Cd1 -169.8(3) . .
C4 C5 N1 C1 -1.0(5) . .
C4 C5 N1 Cd1 170.9(3) . .
O6 Cd1 N1 C1 -38.8(3) 2_757 .
O6 Cd1 N1 C1 141.2(3) . .
N4 Cd1 N1 C1 -119.5(3) 1_566 .
N4 Cd1 N1 C1 60.5(3) 2_746 .
N1 Cd1 N1 C1 68(100) 2_757 .
O6 Cd1 N1 C5 149.0(3) 2_757 .
O6 Cd1 N1 C5 -31.0(3) . .
N4 Cd1 N1 C5 68.3(3) 1_566 .
N4 Cd1 N1 C5 -111.7(3) 2_746 .
N1 Cd1 N1 C5 -104(100) 2_757 .
O1 C9 N2 C4 3.3(8) . .
C8 C9 N2 C4 -178.2(4) . .
O1 C9 N2 C6 -177.8(5) . .
C8 C9 N2 C6 0.7(5) . .
C5 C4 N2 C9 44.2(6) . .
C3 C4 N2 C9 -135.0(4) . .
C5 C4 N2 C6 -134.5(4) . .
C3 C4 N2 C6 46.2(6) . .
O2 C6 N2 C9 -176.8(4) . .
C7 C6 N2 C9 2.1(5) . .
O2 C6 N2 C4 2.1(7) . .
C7 C6 N2 C4 -179.0(4) . .
O3 C14 N3 C17 174.2(4) . .
C15 C14 N3 C17 -6.0(5) . .
O3 C14 N3 C18 -9.4(7) . .
C15 C14 N3 C18 170.5(3) . .
O4 C17 N3 C14 -174.5(4) . .
C16 C17 N3 C14 6.2(4) . .
O4 C17 N3 C18 9.1(6) . .
C16 C17 N3 C18 -170.3(3) . .
C22 C18 N3 C14 -112.8(5) . .
C19 C18 N3 C14 67.3(5) . .
C22 C18 N3 C17 63.3(5) . .
C19 C18 N3 C17 -116.7(4) . .
C18 C19 N4 C20 -1.1(6) . .
C18 C19 N4 Cd1 -168.8(3) . 1_544
C21 C20 N4 C19 -1.1(6) . .
C21 C20 N4 Cd1 165.6(3) . 1_544
O6 Cd1 O6 S1 111(100) 2_757 .
N4 Cd1 O6 S1 -29.3(3) 1_566 .
N4 Cd1 O6 S1 150.7(3) 2_746 .
N1 Cd1 O6 S1 -113.4(3) 2_757 .
N1 Cd1 O6 S1 66.6(3) . .
C25 C24 O8 C27 15.6(8) . .
C26 C27 O8 C24 -25.8(9) . .
Cd1 O6 S1 O7 106.0(3) . .
Cd1 O6 S1 O5 -28.9(4) . .
Cd1 O6 S1 C23 -141.8(3) . .
F3 C23 S1 O7 51.4(4) . .
F2 C23 S1 O7 170.9(3) . .
F1 C23 S1 O7 -69.2(4) . .
F3 C23 S1 O5 172.5(3) . .
F2 C23 S1 O5 -68.0(3) . .
F1 C23 S1 O5 51.9(4) . .
F3 C23 S1 O6 -68.6(4) . .
F2 C23 S1 O6 50.9(3) . .
F1 C23 S1 O6 170.8(3) . .
