#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325990.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_4325990
loop_
_publ_author_name
'Dongmei Li'
'Xiaohe Tian'
'Guiju Hu'
'Qiong Zhang'
'Peng Wang'
'Pingping Sun'
'Hongping Zhou'
'Xiangming Meng'
'Jiaxiang Yang'
'Jieying Wu'
'Baokang Jin'
'Shengyi Zhang'
'Xutang Tao'
'Yupeng Tian'
_publ_section_title
;
 Synthesis, Crystal Structures, Photophysical Properties, and Bioimaging
 of Living Cells of Bis-β-Diketonate Phenothiazine Ligands and Its Cyclic
 Dinuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7997
_journal_page_last               8006
_journal_paper_doi               10.1021/ic200150h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C64 H46 Cd2 F12 N6 O8 S2'
_chemical_formula_weight         1543.99
_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                92.476(5)
_cell_angle_beta                 99.680(5)
_cell_angle_gamma                113.835(5)
_cell_formula_units_Z            1
_cell_length_a                   8.896(5)
_cell_length_b                   10.216(5)
_cell_length_c                   18.837(5)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.21
_cell_volume                     1531.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.7823
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0579
_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)+(0.1000P)²+0.3872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                3846
_reflns_number_total             5367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200150h_si_005.cif
_cod_data_source_block           zq
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325990
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 0.75808(6) 0.50569(5) 0.19162(3) 0.0481(2) Uani 1 1 d .
S1 S 0.6718(2) 0.75571(18) 0.52463(10) 0.0523(5) Uani 1 1 d .
O2 O 0.3784(6) 0.6630(5) 0.7393(2) 0.0539(12) Uani 1 1 d .
O4 O 0.9096(6) 0.7019(5) 0.1424(2) 0.0523(11) Uani 1 1 d .
F1 F 1.1927(6) 1.0603(5) 0.1652(3) 0.0803(14) Uani 1 1 d .
F3 F 1.0475(6) 0.9339(5) 0.0673(2) 0.0750(13) Uani 1 1 d .
O1 O 0.2599(6) 0.6887(5) 0.8733(3) 0.0565(12) Uani 1 1 d .
C11 C 0.7987(7) 1.0189(6) 0.4701(3) 0.0384(14) Uani 1 1 d .
F2 F 1.2300(6) 0.8786(5) 0.1295(3) 0.0854(15) Uani 1 1 d .
O3 O 0.7517(6) 0.6743(5) 0.2691(2) 0.0536(11) Uani 1 1 d .
N3 N 0.5181(7) 0.4905(6) 0.1173(3) 0.0505(14) Uani 1 1 d .
N1 N 0.7940(6) 1.0864(5) 0.5347(3) 0.0420(12) Uani 1 1 d .
C18 C 0.9549(8) 0.8826(7) 0.2348(3) 0.0444(15) Uani 1 1 d .
H18 H 1.0198 0.9803 0.2499 0.053 Uiso 1 1 calc R
N2 N 1.0228(7) 0.5134(6) 0.2472(3) 0.0530(14) Uani 1 1 d .
C9 C 0.6279(7) 0.8661(7) 0.5843(4) 0.0424(14) Uani 1 1 d .
C5 C 0.5051(7) 0.8761(6) 0.6883(3) 0.0392(14) Uani 1 1 d .
C3 C 0.3729(8) 0.8681(7) 0.7964(4) 0.0461(15) Uani 1 1 d .
H3 H 0.3937 0.9639 0.7919 0.055 Uiso 1 1 calc R
C13 C 0.7484(7) 0.8050(7) 0.3957(3) 0.0406(14) Uani 1 1 d .
H13 H 0.7025 0.7048 0.3877 0.049 Uiso 1 1 calc R
C8 C 0.5375(7) 0.8000(6) 0.6349(3) 0.0409(14) Uani 1 1 d .
H8 H 0.4965 0.7003 0.6332 0.049 Uiso 1 1 calc R
C14 C 0.8637(8) 1.0958(7) 0.4156(3) 0.0452(15) Uani 1 1 d .
H14 H 0.8984 1.1953 0.4211 0.054 Uiso 1 1 calc R
C4 C 0.4151(7) 0.7966(7) 0.7438(4) 0.0434(15) Uani 1 1 d .
C2 C 0.3034(8) 0.8118(7) 0.8545(4) 0.0455(15) Uani 1 1 d .
C7 C 0.6527(8) 1.0894(7) 0.6344(4) 0.0492(16) Uani 1 1 d .
H7 H 0.6863 1.1881 0.6340 0.059 Uiso 1 1 calc R
C1 C 0.2692(15) 0.9107(10) 0.9024(5) 0.084(3) Uani 1 1 d .
C15 C 0.8785(9) 1.0311(7) 0.3542(4) 0.0497(16) Uani 1 1 d .
H15 H 0.9264 1.0873 0.3196 0.060 Uiso 1 1 calc R
C16 C 0.8236(7) 0.8834(7) 0.3424(3) 0.0410(14) Uani 1 1 d .
C31 C 0.8900(8) 1.2432(7) 0.5493(4) 0.0497(16) Uani 1 1 d .
H31A H 0.9902 1.2693 0.5291 0.060 Uiso 1 1 calc R
H31B H 0.9258 1.2697 0.6014 0.060 Uiso 1 1 calc R
C20 C 1.1127(9) 0.9270(8) 0.1336(4) 0.0551(18) Uani 1 1 d .
C19 C 0.9805(7) 0.8280(7) 0.1736(3) 0.0421(15) Uani 1 1 d .
C10 C 0.6926(8) 1.0150(6) 0.5833(3) 0.0423(15) Uani 1 1 d .
C12 C 0.7397(7) 0.8685(6) 0.4585(3) 0.0386(14) Uani 1 1 d .
C6 C 0.5646(8) 1.0227(7) 0.6862(3) 0.0467(16) Uani 1 1 d .
H6 H 0.5449 1.0786 0.7206 0.056 Uiso 1 1 calc R
C17 C 0.8397(7) 0.8075(7) 0.2788(3) 0.0428(15) Uani 1 1 d .
C30 C 0.3858(9) 0.3651(8) 0.1016(4) 0.067(2) Uani 1 1 d .
H30 H 0.3918 0.2857 0.1221 0.081 Uiso 1 1 calc R
F4 F 0.3347(9) 1.0459(6) 0.8965(3) 0.119(2) Uani 1 1 d U
C29 C 0.2414(11) 0.3482(12) 0.0565(5) 0.091(3) Uani 1 1 d .
H29 H 0.1504 0.2585 0.0456 0.109 Uiso 1 1 calc R
C28 C 0.2326(12) 0.4646(14) 0.0277(5) 0.089(3) Uani 1 1 d .
H28 H 0.1351 0.4550 -0.0037 0.107 Uiso 1 1 calc R
C21 C 1.1621(11) 0.5860(9) 0.2217(5) 0.074(2) Uani 1 1 d .
H21 H 1.1559 0.6447 0.1859 0.089 Uiso 1 1 calc R
C26 C 0.5071(10) 0.6026(8) 0.0892(4) 0.062(2) Uani 1 1 d .
H26 H 0.6005 0.6906 0.1006 0.075 Uiso 1 1 calc R
F6 F 0.2935(11) 0.8915(10) 0.9687(5) 0.161(3) Uani 1 1 d U
C27 C 0.3680(12) 0.5978(12) 0.0447(5) 0.084(3) Uani 1 1 d .
H27 H 0.3639 0.6798 0.0265 0.101 Uiso 1 1 calc R
C22 C 1.3135(10) 0.5787(10) 0.2452(5) 0.079(3) Uani 1 1 d .
H22 H 1.4083 0.6340 0.2277 0.095 Uiso 1 1 calc R
C25 C 1.0363(11) 0.4316(10) 0.2964(5) 0.088(3) Uani 1 1 d .
H25 H 0.9414 0.3786 0.3145 0.105 Uiso 1 1 calc R
C32 C 0.7984(10) 1.3297(8) 0.5197(4) 0.066(2) Uani 1 1 d .
H32A H 0.7645 1.3064 0.4680 0.099 Uiso 1 1 calc R
H32B H 0.8708 1.4306 0.5316 0.099 Uiso 1 1 calc R
H32C H 0.7009 1.3078 0.5406 0.099 Uiso 1 1 calc R
F5 F 0.1075(11) 0.8758(10) 0.8937(6) 0.191(4) Uani 1 1 d U
C23 C 1.3186(13) 0.4894(11) 0.2941(6) 0.095(3) Uani 1 1 d .
H23 H 1.4155 0.4751 0.3085 0.114 Uiso 1 1 calc R
C24 C 1.1803(14) 0.4188(13) 0.3231(7) 0.135(6) Uani 1 1 d .
H24 H 1.1851 0.3630 0.3604 0.162 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'
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
O1 Cd1 O3 170.06(16) 2_666 .
O1 Cd1 O4 108.29(17) 2_666 .
O3 Cd1 O4 81.64(16) . .
O1 Cd1 O2 81.51(17) 2_666 2_666
O3 Cd1 O2 88.55(16) . 2_666
O4 Cd1 O2 169.25(16) . 2_666
O1 Cd1 N3 89.61(19) 2_666 .
O3 Cd1 N3 90.94(19) . .
O4 Cd1 N3 89.75(18) . .
O2 Cd1 N3 94.83(18) 2_666 .
O1 Cd1 N2 82.51(19) 2_666 .
O3 Cd1 N2 98.21(19) . .
O4 Cd1 N2 85.16(18) . .
O2 Cd1 N2 91.93(19) 2_666 .
N3 Cd1 N2 168.76(19) . .
C12 S1 C9 101.6(3) . .
C4 O2 Cd1 130.5(4) . 2_666
C19 O4 Cd1 125.7(4) . .
C2 O1 Cd1 126.1(4) . 2_666
C14 C11 N1 122.0(6) . .
C14 C11 C12 117.4(6) . .
N1 C11 C12 120.6(6) . .
C17 O3 Cd1 129.0(4) . .
C26 N3 C30 118.4(7) . .
C26 N3 Cd1 122.3(5) . .
C30 N3 Cd1 119.4(5) . .
C11 N1 C10 123.9(5) . .
C11 N1 C31 117.2(5) . .
C10 N1 C31 118.8(5) . .
C19 C18 C17 127.4(6) . .
C19 C18 H18 116.3 . .
C17 C18 H18 116.3 . .
C25 N2 C21 116.1(7) . .
C25 N2 Cd1 121.8(5) . .
C21 N2 Cd1 121.4(5) . .
C8 C9 C10 122.0(6) . .
C8 C9 S1 116.8(5) . .
C10 C9 S1 121.1(5) . .
C6 C5 C8 115.6(6) . .
C6 C5 C4 125.5(6) . .
C8 C5 C4 118.8(6) . .
C2 C3 C4 126.9(6) . .
C2 C3 H3 116.6 . .
C4 C3 H3 116.6 . .
C12 C13 C16 122.9(6) . .
C12 C13 H13 118.6 . .
C16 C13 H13 118.6 . .
C9 C8 C5 122.5(6) . .
C9 C8 H8 118.7 . .
C5 C8 H8 118.7 . .
C15 C14 C11 122.2(6) . .
C15 C14 H14 118.9 . .
C11 C14 H14 118.9 . .
O2 C4 C3 123.0(6) . .
O2 C4 C5 116.4(6) . .
C3 C4 C5 120.6(6) . .
O1 C2 C3 130.8(6) . .
O1 C2 C1 113.1(6) . .
C3 C2 C1 116.1(6) . .
C10 C7 C6 122.5(6) . .
C10 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
F6 C1 F4 109.8(9) . .
F6 C1 F5 97.0(9) . .
F4 C1 F5 104.7(9) . .
F6 C1 C2 113.0(8) . .
F4 C1 C2 118.5(8) . .
F5 C1 C2 111.3(9) . .
C14 C15 C16 121.1(6) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C15 C16 C13 116.5(6) . .
C15 C16 C17 123.9(6) . .
C13 C16 C17 119.6(6) . .
N1 C31 C32 115.3(6) . .
N1 C31 H31A 108.5 . .
C32 C31 H31A 108.5 . .
N1 C31 H31B 108.5 . .
C32 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
F3 C20 F1 106.4(6) . .
F3 C20 F2 106.8(6) . .
F1 C20 F2 106.2(6) . .
F3 C20 C19 112.3(6) . .
F1 C20 C19 113.9(6) . .
F2 C20 C19 110.8(6) . .
O4 C19 C18 128.5(6) . .
O4 C19 C20 111.8(6) . .
C18 C19 C20 119.8(6) . .
C7 C10 C9 115.2(6) . .
C7 C10 N1 121.7(6) . .
C9 C10 N1 123.1(6) . .
C13 C12 C11 119.7(6) . .
C13 C12 S1 116.4(5) . .
C11 C12 S1 123.6(5) . .
C5 C6 C7 122.1(6) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
O3 C17 C18 124.5(6) . .
O3 C17 C16 114.7(6) . .
C18 C17 C16 120.7(6) . .
N3 C30 C29 122.2(8) . .
N3 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C28 C29 C30 118.6(9) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C29 C28 C27 120.3(9) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
N2 C21 C22 124.0(8) . .
N2 C21 H21 118.0 . .
C22 C21 H21 118.0 . .
N3 C26 C27 124.0(8) . .
N3 C26 H26 118.0 . .
C27 C26 H26 118.0 . .
C26 C27 C28 116.5(9) . .
C26 C27 H27 121.8 . .
C28 C27 H27 121.8 . .
C23 C22 C21 117.4(9) . .
C23 C22 H22 121.3 . .
C21 C22 H22 121.3 . .
N2 C25 C24 124.0(9) . .
N2 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C22 C23 C24 119.6(9) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 118.8(9) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.221(5) 2_666
Cd1 O3 2.234(4) .
Cd1 O4 2.257(5) .
Cd1 O2 2.273(4) 2_666
Cd1 N3 2.291(6) .
Cd1 N2 2.380(6) .
S1 C12 1.749(6) .
S1 C9 1.755(6) .
O2 C4 1.264(7) .
O2 Cd1 2.273(4) 2_666
O4 C19 1.247(7) .
F1 C20 1.312(8) .
F3 C20 1.303(8) .
O1 C2 1.245(8) .
O1 Cd1 2.221(5) 2_666
C11 C14 1.381(9) .
C11 N1 1.387(8) .
C11 C12 1.401(8) .
F2 C20 1.334(8) .
O3 C17 1.252(7) .
N3 C26 1.314(9) .
N3 C30 1.321(9) .
N1 C10 1.410(8) .
N1 C31 1.466(8) .
C18 C19 1.352(9) .
C18 C17 1.425(9) .
C18 H18 0.9300 .
N2 C25 1.297(10) .
N2 C21 1.343(10) .
C9 C8 1.374(9) .
C9 C10 1.394(9) .
C5 C6 1.376(8) .
C5 C8 1.383(8) .
C5 C4 1.491(9) .
C3 C2 1.380(9) .
C3 C4 1.393(9) .
C3 H3 0.9300 .
C13 C12 1.354(8) .
C13 C16 1.401(9) .
C13 H13 0.9300 .
C8 H8 0.9300 .
C14 C15 1.360(9) .
C14 H14 0.9300 .
C2 C1 1.479(10) .
C7 C10 1.378(9) .
C7 C6 1.383(9) .
C7 H7 0.9300 .
C1 F6 1.269(11) .
C1 F4 1.282(10) .
C1 F5 1.313(12) .
C15 C16 1.379(9) .
C15 H15 0.9300 .
C16 C17 1.459(9) .
C31 C32 1.492(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C20 C19 1.541(9) .
C6 H6 0.9300 .
C30 C29 1.358(11) .
C30 H30 0.9300 .
C29 C28 1.354(13) .
C29 H29 0.9300 .
C28 C27 1.383(13) .
C28 H28 0.9300 .
C21 C22 1.378(11) .
C21 H21 0.9300 .
C26 C27 1.354(11) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C22 C23 1.333(12) .
C22 H22 0.9300 .
C25 C24 1.355(13) .
C25 H25 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C23 C24 1.369(15) .
C23 H23 0.9300 .
C24 H24 0.9300 .
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
O1 Cd1 O4 C19 -160.7(5) 2_666
O3 Cd1 O4 C19 18.8(5) .
O2 Cd1 O4 C19 -5.6(12) 2_666
N3 Cd1 O4 C19 109.8(5) .
N2 Cd1 O4 C19 -80.3(5) .
O1 Cd1 O3 C17 162.6(8) 2_666
O4 Cd1 O3 C17 -14.7(5) .
O2 Cd1 O3 C17 160.9(5) 2_666
N3 Cd1 O3 C17 -104.3(5) .
N2 Cd1 O3 C17 69.1(5) .
O1 Cd1 N3 C26 -131.8(6) 2_666
O3 Cd1 N3 C26 58.1(6) .
O4 Cd1 N3 C26 -23.5(6) .
O2 Cd1 N3 C26 146.7(6) 2_666
N2 Cd1 N3 C26 -86.5(11) .
O1 Cd1 N3 C30 47.9(6) 2_666
O3 Cd1 N3 C30 -122.1(6) .
O4 Cd1 N3 C30 156.2(6) .
O2 Cd1 N3 C30 -33.5(6) 2_666
N2 Cd1 N3 C30 93.3(11) .
C14 C11 N1 C10 162.9(6) .
C12 C11 N1 C10 -18.3(9) .
C14 C11 N1 C31 -11.7(8) .
C12 C11 N1 C31 167.0(5) .
O1 Cd1 N2 C25 -79.7(7) 2_666
O3 Cd1 N2 C25 90.3(7) .
O4 Cd1 N2 C25 171.1(7) .
O2 Cd1 N2 C25 1.5(7) 2_666
N3 Cd1 N2 C25 -125.5(10) .
O1 Cd1 N2 C21 90.1(6) 2_666
O3 Cd1 N2 C21 -99.9(6) .
O4 Cd1 N2 C21 -19.1(6) .
O2 Cd1 N2 C21 171.3(6) 2_666
N3 Cd1 N2 C21 44.3(12) .
C12 S1 C9 C8 166.5(5) .
C12 S1 C9 C10 -18.0(6) .
C10 C9 C8 C5 -0.3(10) .
S1 C9 C8 C5 175.1(5) .
C6 C5 C8 C9 2.1(9) .
C4 C5 C8 C9 -176.3(6) .
N1 C11 C14 C15 175.7(6) .
C12 C11 C14 C15 -3.1(9) .
Cd1 O2 C4 C3 -0.4(9) 2_666
Cd1 O2 C4 C5 -179.4(4) 2_666
C2 C3 C4 O2 7.2(11) .
C2 C3 C4 C5 -173.8(6) .
C6 C5 C4 O2 -176.0(6) .
C8 C5 C4 O2 2.2(9) .
C6 C5 C4 C3 4.9(10) .
C8 C5 C4 C3 -176.9(6) .
Cd1 O1 C2 C3 -10.1(10) 2_666
Cd1 O1 C2 C1 168.0(6) 2_666
C4 C3 C2 O1 -1.5(12) .
C4 C3 C2 C1 -179.5(8) .
O1 C2 C1 F6 37.2(12) .
C3 C2 C1 F6 -144.4(9) .
O1 C2 C1 F4 167.8(8) .
C3 C2 C1 F4 -13.8(13) .
O1 C2 C1 F5 -70.6(10) .
C3 C2 C1 F5 107.8(9) .
C11 C14 C15 C16 2.2(10) .
C14 C15 C16 C13 1.7(9) .
C14 C15 C16 C17 -178.3(6) .
C12 C13 C16 C15 -4.8(9) .
C12 C13 C16 C17 175.2(5) .
C11 N1 C31 C32 87.8(7) .
C10 N1 C31 C32 -87.1(7) .
Cd1 O4 C19 C18 -16.4(10) .
Cd1 O4 C19 C20 163.4(4) .
C17 C18 C19 O4 0.3(12) .
C17 C18 C19 C20 -179.5(6) .
F3 C20 C19 O4 60.1(8) .
F1 C20 C19 O4 -178.8(6) .
F2 C20 C19 O4 -59.3(8) .
F3 C20 C19 C18 -120.0(7) .
F1 C20 C19 C18 1.0(9) .
F2 C20 C19 C18 120.6(7) .
C6 C7 C10 C9 4.2(10) .
C6 C7 C10 N1 -174.8(6) .
C8 C9 C10 C7 -2.9(9) .
S1 C9 C10 C7 -178.1(5) .
C8 C9 C10 N1 176.1(6) .
S1 C9 C10 N1 0.9(9) .
C11 N1 C10 C7 -160.4(6) .
C31 N1 C10 C7 14.2(9) .
C11 N1 C10 C9 20.7(9) .
C31 N1 C10 C9 -164.7(6) .
C16 C13 C12 C11 3.9(9) .
C16 C13 C12 S1 -170.2(5) .
C14 C11 C12 C13 0.1(9) .
N1 C11 C12 C13 -178.7(5) .
C14 C11 C12 S1 173.8(5) .
N1 C11 C12 S1 -5.0(8) .
C9 S1 C12 C13 -165.7(5) .
C9 S1 C12 C11 20.4(6) .
C8 C5 C6 C7 -0.7(9) .
C4 C5 C6 C7 177.5(6) .
C10 C7 C6 C5 -2.6(11) .
Cd1 O3 C17 C18 7.1(9) .
Cd1 O3 C17 C16 -169.7(4) .
C19 C18 C17 O3 5.2(11) .
C19 C18 C17 C16 -178.2(6) .
C15 C16 C17 O3 -165.0(6) .
C13 C16 C17 O3 15.0(8) .
C15 C16 C17 C18 18.1(9) .
C13 C16 C17 C18 -162.0(6) .
C26 N3 C30 C29 1.4(12) .
Cd1 N3 C30 C29 -178.3(7) .
N3 C30 C29 C28 -1.0(15) .
C30 C29 C28 C27 -0.6(15) .
C25 N2 C21 C22 -0.7(13) .
Cd1 N2 C21 C22 -171.0(7) .
C30 N3 C26 C27 -0.2(12) .
Cd1 N3 C26 C27 179.5(6) .
N3 C26 C27 C28 -1.3(13) .
C29 C28 C27 C26 1.7(15) .
N2 C21 C22 C23 2.8(14) .
C21 N2 C25 C24 1.2(15) .
Cd1 N2 C25 C24 171.5(9) .
C21 C22 C23 C24 -5.3(16) .
N2 C25 C24 C23 -4(2) .
C22 C23 C24 C25 5.9(19) .
