#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:10:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179883 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/79/7017918.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_7017918
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         'C102 H138 Cd4 N18 S8, 8(F6 P), (H2 O)'
_chemical_formula_sum            'C102 H140 Cd4 F48 N18 O P8 S8'
_chemical_formula_weight         3500.16
_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                112.86(3)
_cell_angle_beta                 97.28(3)
_cell_angle_gamma                97.77(3)
_cell_formula_units_Z            1
_cell_length_a                   13.331(3)
_cell_length_b                   16.928(3)
_cell_length_c                   18.448(4)
_cell_measurement_reflns_used    17075
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.0389
_cell_measurement_theta_min      3.0539
_cell_volume                     3726.9(17)
_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    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28270
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       clubbed
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.996
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1005
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1852P)²+2.1977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.3121
_reflns_number_gt                9042
_reflns_number_total             12926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11663k.txt
_cod_data_source_block           6^.^H~2~O
_cod_original_cell_volume        3727.1(13)
_cod_database_code               7017918
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.89391(4) 0.56292(4) 0.68280(4) 0.0456(2) Uani 1 1 d . . .
Cd2 Cd 0.60163(5) 0.45085(4) 0.52371(4) 0.0541(3) Uani 1 1 d . . .
S1 S 0.5869(2) 0.30742(17) 0.52901(18) 0.0649(7) Uani 1 1 d . . .
S2 S 0.48556(18) 0.54376(16) 0.61014(14) 0.0544(6) Uani 1 1 d . . .
S3 S 0.77956(15) 0.54933(14) 0.55380(14) 0.0473(5) Uani 1 1 d . . .
S4 S 1.07735(16) 0.62622(16) 0.69540(14) 0.0536(6) Uani 1 1 d . . .
N1 N 0.8236(8) 0.0803(7) 0.2956(7) 0.084(3) Uani 1 1 d . . .
N2 N 0.2003(6) 0.3533(6) 0.7483(5) 0.063(2) Uani 1 1 d . . .
N3 N 0.6784(6) 0.9066(5) 0.6194(6) 0.066(2) Uani 1 1 d . . .
N4 N 0.8825(5) 0.4095(5) 0.6212(4) 0.0494(17) Uani 1 1 d . . .
N5 N 0.8379(5) 0.3611(5) 0.6590(4) 0.0470(16) Uani 1 1 d . . .
N6 N 0.8110(5) 0.4897(5) 0.7515(4) 0.0508(17) Uani 1 1 d . . .
N7 N 0.7997(7) 0.6263(5) 0.8410(5) 0.068(2) Uani 1 1 d . . .
N8 N 0.8411(6) 0.6617(5) 0.7929(5) 0.0577(19) Uani 1 1 d . . .
N9 N 1.3123(7) 0.7590(6) 1.0406(5) 0.065(2) Uani 1 1 d . . .
P1 P 0.0000 0.0000 0.5000 0.0853(13) Uani 1 2 d S . .
P2 P 1.0000 0.5000 1.0000 0.0893(14) Uani 1 2 d S . .
P3 P -0.0143(4) 0.1251(4) 0.8383(3) 0.1348(19) Uani 1 1 d . . .
P4 P 0.47465(18) 0.14406(15) 0.68737(16) 0.0541(6) Uani 1 1 d . . .
P5 P 0.5000 0.5000 1.0000 0.0700(11) Uani 1 2 d S . .
F1 F 0.0471(12) 0.0875(7) 0.4954(9) 0.191(6) Uani 1 1 d . . .
F2 F 0.0090(9) 0.0550(8) 0.5949(6) 0.163(4) Uani 1 1 d . . .
F3 F 0.1088(8) -0.0236(8) 0.5133(6) 0.157(4) Uani 1 1 d . . .
F4 F 1.0364(8) 0.4750(11) 1.0708(8) 0.186(6) Uani 1 1 d . . .
F5 F 1.0249(9) 0.5987(7) 1.0560(8) 0.176(5) Uani 1 1 d . . .
F6 F 0.8867(6) 0.4930(6) 1.0194(6) 0.130(3) Uani 1 1 d . . .
F7 F -0.0243(15) 0.1771(16) 0.9267(9) 0.280(11) Uani 1 1 d . . .
F8 F 0.0754(15) 0.1004(16) 0.8737(10) 0.327(15) Uani 1 1 d . . .
F9 F -0.0132(11) 0.0790(14) 0.7505(8) 0.274(11) Uani 1 1 d . . .
F10 F -0.1170(12) 0.1455(11) 0.8122(8) 0.211(6) Uani 1 1 d . . .
F11 F -0.065(2) 0.0431(15) 0.8431(16) 0.361(17) Uani 1 1 d . . .
F12 F 0.0377(19) 0.2116(17) 0.8300(12) 0.339(15) Uani 1 1 d . . .
F13 F 0.4716(6) 0.0598(5) 0.6072(4) 0.095(2) Uani 1 1 d . . .
F14 F 0.4538(5) 0.0818(4) 0.7305(4) 0.0815(18) Uani 1 1 d . . .
F15 F 0.4814(7) 0.2301(4) 0.7683(4) 0.102(2) Uani 1 1 d . . .
F16 F 0.4946(5) 0.2054(5) 0.6419(4) 0.091(2) Uani 1 1 d . . .
F17 F 0.3535(5) 0.1347(5) 0.6593(5) 0.090(2) Uani 1 1 d . . .
F18 F 0.5976(5) 0.1505(5) 0.7119(5) 0.090(2) Uani 1 1 d . . .
F19 F 0.6163(5) 0.4939(6) 0.9972(4) 0.105(2) Uani 1 1 d . . .
F20 F 0.4873(8) 0.5244(11) 0.9271(7) 0.194(6) Uani 1 1 d . . .
F21 F 0.4669(9) 0.4025(6) 0.9398(10) 0.209(7) Uani 1 1 d . . .
C1 C 0.6578(7) 0.2449(6) 0.4603(6) 0.056(2) Uani 1 1 d . . .
C2 C 0.6627(7) 0.1592(7) 0.4528(8) 0.077(3) Uani 1 1 d . . .
H2A H 0.6296 0.1378 0.4855 0.092 Uiso 1 1 calc R . .
C3 C 0.7139(7) 0.1059(7) 0.3999(7) 0.068(3) Uani 1 1 d . . .
H3A H 0.7131 0.0484 0.3951 0.082 Uiso 1 1 calc R . .
C4 C 0.7653(8) 0.1367(7) 0.3548(7) 0.068(3) Uani 1 1 d . . .
C5 C 0.7637(9) 0.2219(7) 0.3610(7) 0.073(3) Uani 1 1 d . . .
H5A H 0.7977 0.2425 0.3282 0.088 Uiso 1 1 calc R . .
C6 C 0.7133(8) 0.2752(7) 0.4140(7) 0.068(3) Uani 1 1 d . . .
H6A H 0.7162 0.3330 0.4193 0.081 Uiso 1 1 calc R . .
C7 C 0.9378(11) 0.1135(11) 0.3222(13) 0.132(7) Uani 1 1 d . . .
H7A H 0.9728 0.0764 0.2833 0.198 Uiso 1 1 calc R . .
H7B H 0.9600 0.1127 0.3740 0.198 Uiso 1 1 calc R . .
H7C H 0.9546 0.1730 0.3266 0.198 Uiso 1 1 calc R . .
C8 C 0.8066(12) -0.0107(9) 0.2888(11) 0.112(5) Uani 1 1 d . . .
H8A H 0.8452 -0.0443 0.2507 0.168 Uiso 1 1 calc R . .
H8B H 0.7336 -0.0368 0.2703 0.168 Uiso 1 1 calc R . .
H8C H 0.8298 -0.0106 0.3408 0.168 Uiso 1 1 calc R . .
C9 C 0.790(2) 0.0782(17) 0.2150(13) 0.192(12) Uani 1 1 d . . .
H9A H 0.8280 0.0424 0.1778 0.288 Uiso 1 1 calc R . .
H9B H 0.8037 0.1372 0.2179 0.288 Uiso 1 1 calc R . .
H9C H 0.7168 0.0536 0.1966 0.288 Uiso 1 1 calc R . .
C10 C 0.3993(6) 0.4832(6) 0.6448(6) 0.055(2) Uani 1 1 d . . .
C11 C 0.3064(8) 0.5082(6) 0.6616(6) 0.059(2) Uani 1 1 d . . .
H11A H 0.2867 0.5534 0.6490 0.071 Uiso 1 1 calc R . .
C12 C 0.2419(7) 0.4676(6) 0.6966(6) 0.058(2) Uani 1 1 d . . .
H12A H 0.1805 0.4865 0.7087 0.069 Uiso 1 1 calc R . .
C13 C 0.2691(7) 0.3992(7) 0.7134(6) 0.058(2) Uani 1 1 d . . .
C14 C 0.3624(8) 0.3732(7) 0.6955(6) 0.065(3) Uani 1 1 d . . .
H14A H 0.3810 0.3265 0.7058 0.078 Uiso 1 1 calc R . .
C15 C 0.4255(8) 0.4146(7) 0.6637(7) 0.068(3) Uani 1 1 d . . .
H15A H 0.4883 0.3972 0.6539 0.081 Uiso 1 1 calc R . .
C16 C 0.2612(11) 0.3472(14) 0.8192(10) 0.140(7) Uani 1 1 d . . .
H16A H 0.2911 0.4057 0.8598 0.210 Uiso 1 1 calc R . .
H16B H 0.3158 0.3159 0.8027 0.210 Uiso 1 1 calc R . .
H16C H 0.2161 0.3162 0.8411 0.210 Uiso 1 1 calc R . .
C17 C 0.1559(11) 0.2590(8) 0.6888(8) 0.093(4) Uani 1 1 d . . .
H17A H 0.1153 0.2584 0.6410 0.140 Uiso 1 1 calc R . .
H17B H 0.1124 0.2299 0.7132 0.140 Uiso 1 1 calc R . .
H17C H 0.2119 0.2286 0.6744 0.140 Uiso 1 1 calc R . .
C18 C 0.1083(10) 0.3923(10) 0.7694(10) 0.108(5) Uani 1 1 d . . .
H18A H 0.1309 0.4528 0.8078 0.163 Uiso 1 1 calc R . .
H18B H 0.0681 0.3596 0.7928 0.163 Uiso 1 1 calc R . .
H18C H 0.0660 0.3896 0.7214 0.163 Uiso 1 1 calc R . .
C19 C 0.7485(6) 0.6539(5) 0.5731(5) 0.0429(18) Uani 1 1 d . . .
C20 C 0.7026(8) 0.6944(7) 0.6365(6) 0.062(3) Uani 1 1 d . . .
H20A H 0.6849 0.6654 0.6688 0.075 Uiso 1 1 calc R . .
C21 C 0.6814(9) 0.7787(7) 0.6543(7) 0.069(3) Uani 1 1 d . . .
H21A H 0.6527 0.8068 0.6993 0.083 Uiso 1 1 calc R . .
C22 C 0.7035(7) 0.8189(6) 0.6045(6) 0.058(2) Uani 1 1 d . . .
C23 C 0.7498(9) 0.7792(7) 0.5408(8) 0.078(3) Uani 1 1 d . . .
H23A H 0.7678 0.8080 0.5084 0.093 Uiso 1 1 calc R . .
C24 C 0.7702(9) 0.6945(6) 0.5246(7) 0.069(3) Uani 1 1 d . . .
H24A H 0.7990 0.6661 0.4799 0.083 Uiso 1 1 calc R . .
C25 C 0.6352(12) 0.9113(9) 0.5426(8) 0.101(5) Uani 1 1 d . . .
H25A H 0.6851 0.9005 0.5077 0.152 Uiso 1 1 calc R . .
H25B H 0.6202 0.9690 0.5540 0.152 Uiso 1 1 calc R . .
H25C H 0.5721 0.8675 0.5163 0.152 Uiso 1 1 calc R . .
C26 C 0.5978(14) 0.9261(10) 0.6713(11) 0.120(6) Uani 1 1 d . . .
H26A H 0.5345 0.8829 0.6442 0.180 Uiso 1 1 calc R . .
H26B H 0.5846 0.9839 0.6807 0.180 Uiso 1 1 calc R . .
H26C H 0.6228 0.9241 0.7221 0.180 Uiso 1 1 calc R . .
C27 C 0.7725(12) 0.9769(8) 0.6660(11) 0.120(6) Uani 1 1 d . . .
H27A H 0.8270 0.9688 0.6352 0.180 Uiso 1 1 calc R . .
H27B H 0.7956 0.9736 0.7166 0.180 Uiso 1 1 calc R . .
H27C H 0.7556 1.0338 0.6763 0.180 Uiso 1 1 calc R . .
C28 C 0.9804(8) 0.3873(7) 0.5135(6) 0.061(2) Uani 1 1 d . . .
H28A H 0.9774 0.4484 0.5279 0.091 Uiso 1 1 calc R . .
H28B H 0.9459 0.3529 0.4581 0.091 Uiso 1 1 calc R . .
H28C H 1.0520 0.3814 0.5198 0.091 Uiso 1 1 calc R . .
C29 C 0.9277(6) 0.3553(5) 0.5670(5) 0.0443(18) Uani 1 1 d . . .
C30 C 0.9127(7) 0.2728(6) 0.5694(6) 0.056(2) Uani 1 1 d . . .
H30A H 0.9377 0.2243 0.5374 0.067 Uiso 1 1 calc R . .
C31 C 0.8559(7) 0.2752(6) 0.6257(6) 0.058(2) Uani 1 1 d . . .
C32 C 0.8239(10) 0.2076(7) 0.6560(8) 0.084(4) Uani 1 1 d . . .
H32A H 0.8436 0.1534 0.6241 0.125 Uiso 1 1 calc R . .
H32B H 0.7496 0.1975 0.6519 0.125 Uiso 1 1 calc R . .
H32C H 0.8576 0.2279 0.7116 0.125 Uiso 1 1 calc R . .
C33 C 0.7856(6) 0.4025(6) 0.7180(6) 0.048(2) Uani 1 1 d . . .
C34 C 0.7061(7) 0.3576(6) 0.7400(6) 0.057(2) Uani 1 1 d . . .
H34A H 0.6862 0.2962 0.7156 0.069 Uiso 1 1 calc R . .
C35 C 0.6589(8) 0.4084(7) 0.7994(7) 0.065(3) Uani 1 1 d . . .
H35A H 0.6063 0.3805 0.8159 0.078 Uiso 1 1 calc R . .
C36 C 0.6862(8) 0.4979(7) 0.8348(7) 0.069(3) Uani 1 1 d . . .
H36A H 0.6541 0.5318 0.8753 0.082 Uiso 1 1 calc R . .
C37 C 0.7614(7) 0.5346(6) 0.8087(6) 0.060(2) Uani 1 1 d . . .
C38 C 0.7792(15) 0.6764(11) 0.9906(9) 0.121(5) Uani 1 1 d . . .
H38A H 0.7499 0.6153 0.9756 0.182 Uiso 1 1 calc R . .
H38B H 0.7291 0.7117 1.0109 0.182 Uiso 1 1 calc R . .
H38C H 0.8408 0.6947 1.0319 0.182 Uiso 1 1 calc R . .
C39 C 0.8076(10) 0.6886(8) 0.9155(8) 0.084(3) Uani 1 1 d . . .
C40 C 0.8522(11) 0.7679(8) 0.9151(7) 0.096(4) Uani 1 1 d . . .
H40A H 0.8664 0.8236 0.9579 0.116 Uiso 1 1 calc R . .
C41 C 0.8709(9) 0.7473(7) 0.8389(7) 0.072(3) Uani 1 1 d . . .
C42 C 0.9220(11) 0.8077(8) 0.8062(9) 0.099(4) Uani 1 1 d . . .
H42A H 0.9246 0.7746 0.7504 0.148 Uiso 1 1 calc R . .
H42B H 0.9916 0.8344 0.8369 0.148 Uiso 1 1 calc R . .
H42C H 0.8827 0.8529 0.8102 0.148 Uiso 1 1 calc R . .
C43 C 1.1378(6) 0.6633(6) 0.7965(6) 0.051(2) Uani 1 1 d . . .
C44 C 1.2420(7) 0.7115(7) 0.8215(7) 0.069(3) Uani 1 1 d . A .
H44A H 1.2746 0.7244 0.7840 0.083 Uiso 1 1 calc R . .
C45 C 1.2952(7) 0.7393(7) 0.8979(6) 0.064(3) Uani 1 1 d . . .
H45A H 1.3645 0.7686 0.9115 0.077 Uiso 1 1 calc R A .
C46 C 1.2496(7) 0.7254(6) 0.9549(6) 0.057(2) Uani 1 1 d . A .
C47 C 1.1484(8) 0.6840(8) 0.9359(7) 0.076(3) Uani 1 1 d . . .
H47A H 1.1156 0.6766 0.9756 0.091 Uiso 1 1 calc R A .
C48 C 1.0943(7) 0.6529(8) 0.8573(7) 0.074(3) Uani 1 1 d . A .
H48A H 1.0251 0.6236 0.8451 0.089 Uiso 1 1 calc R . .
C49 C 1.402(2) 0.721(3) 1.0357(18) 0.098(10) Uiso 0.52(4) 1 d P A 1
H49A H 1.4448 0.7417 1.0053 0.146 Uiso 0.52(4) 1 calc PR A 1
H49B H 1.3815 0.6577 1.0092 0.146 Uiso 0.52(4) 1 calc PR A 1
H49C H 1.4412 0.7377 1.0893 0.146 Uiso 0.52(4) 1 calc PR A 1
C50 C 1.341(3) 0.8526(18) 1.0778(18) 0.094(9) Uiso 0.52(4) 1 d P A 1
H50A H 1.3898 0.8721 1.0502 0.141 Uiso 0.52(4) 1 calc PR A 1
H50B H 1.3735 0.8715 1.1336 0.141 Uiso 0.52(4) 1 calc PR A 1
H50C H 1.2804 0.8775 1.0748 0.141 Uiso 0.52(4) 1 calc PR A 1
C51 C 1.235(2) 0.7293(18) 1.0925(14) 0.076(8) Uiso 0.52(4) 1 d P A 1
H51A H 1.2258 0.6666 1.0767 0.115 Uiso 0.52(4) 1 calc PR A 1
H51B H 1.1680 0.7439 1.0819 0.115 Uiso 0.52(4) 1 calc PR A 1
H51C H 1.2643 0.7598 1.1493 0.115 Uiso 0.52(4) 1 calc PR A 1
C49' C 1.427(2) 0.768(3) 1.0464(19) 0.092(10) Uiso 0.48(4) 1 d P A 2
H49D H 1.4477 0.7879 1.0067 0.137 Uiso 0.48(4) 1 calc PR A 2
H49E H 1.4457 0.7118 1.0365 0.137 Uiso 0.48(4) 1 calc PR A 2
H49F H 1.4622 0.8103 1.0996 0.137 Uiso 0.48(4) 1 calc PR A 2
C50' C 1.295(3) 0.8580(17) 1.0881(17) 0.079(8) Uiso 0.48(4) 1 d P A 2
H50D H 1.3368 0.8975 1.0717 0.119 Uiso 0.48(4) 1 calc PR A 2
H50E H 1.3162 0.8759 1.1454 0.119 Uiso 0.48(4) 1 calc PR A 2
H50F H 1.2231 0.8598 1.0755 0.119 Uiso 0.48(4) 1 calc PR A 2
C51' C 1.277(2) 0.7087(17) 1.0874(14) 0.065(7) Uiso 0.48(4) 1 d P A 2
H51D H 1.3245 0.6704 1.0894 0.098 Uiso 0.48(4) 1 calc PR A 2
H51E H 1.2085 0.6740 1.0616 0.098 Uiso 0.48(4) 1 calc PR A 2
H51F H 1.2764 0.7493 1.1415 0.098 Uiso 0.48(4) 1 calc PR A 2
P6 P 0.525(2) 0.930(2) 0.9015(18) 0.259(10) Uiso 0.50 1 d PD . .
F27 F 0.548(4) 0.879(3) 0.957(3) 0.293(19) Uiso 0.50 1 d PD . .
F26 F 0.628(3) 0.913(2) 0.863(2) 0.237(14) Uiso 0.50 1 d PD . .
F25 F 0.492(4) 0.841(3) 0.822(3) 0.36(3) Uiso 0.50 1 d PD . .
F24 F 0.567(4) 1.012(3) 0.985(3) 0.34(3) Uiso 0.50 1 d PD . .
F23 F 0.483(3) 0.965(3) 0.839(2) 0.261(16) Uiso 0.50 1 d PD . .
F22 F 0.422(3) 0.934(3) 0.938(3) 0.30(2) Uiso 0.50 1 d PD . .
O1 O -0.143(4) 0.019(4) 1.006(3) 0.30(2) Uiso 0.50 1 d P . .
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'
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'
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
N8 Cd1 N6 69.1(2) . .
N8 Cd1 N4 136.7(2) . .
N6 Cd1 N4 67.6(2) . .
N8 Cd1 S4 105.2(2) . .
N6 Cd1 S4 132.39(19) . .
N4 Cd1 S4 104.55(17) . .
N8 Cd1 S3 108.6(2) . .
N6 Cd1 S3 113.92(19) . .
N4 Cd1 S3 87.85(17) . .
S4 Cd1 S3 112.51(8) . .
S1 Cd2 S3 120.47(8) . .
S1 Cd2 S2 111.41(8) . .
S3 Cd2 S2 108.00(8) . .
S1 Cd2 S2 117.64(10) . 2_666
S3 Cd2 S2 101.43(8) . 2_666
S2 Cd2 S2 94.42(8) . 2_666
C1 S1 Cd2 108.0(3) . .
C10 S2 Cd2 113.2(3) . .
C10 S2 Cd2 112.0(3) . 2_666
Cd2 S2 Cd2 85.58(8) . 2_666
C19 S3 Cd2 102.7(3) . .
C19 S3 Cd1 107.0(3) . .
Cd2 S3 Cd1 112.18(8) . .
C43 S4 Cd1 107.6(3) . .
C8 N1 C9 108.4(14) . .
C8 N1 C7 105.2(10) . .
C9 N1 C7 109.6(15) . .
C8 N1 C4 112.1(9) . .
C9 N1 C4 110.1(10) . .
C7 N1 C4 111.4(11) . .
C13 N2 C18 114.4(8) . .
C13 N2 C16 109.9(8) . .
C18 N2 C16 111.0(11) . .
C13 N2 C17 110.8(8) . .
C18 N2 C17 104.9(10) . .
C16 N2 C17 105.4(11) . .
C22 N3 C25 111.2(8) . .
C22 N3 C27 109.7(8) . .
C25 N3 C27 112.2(10) . .
C22 N3 C26 111.7(8) . .
C25 N3 C26 106.5(10) . .
C27 N3 C26 105.4(12) . .
C29 N4 N5 105.9(6) . .
C29 N4 Cd1 135.8(5) . .
N5 N4 Cd1 116.5(5) . .
C33 N5 N4 117.4(6) . .
C33 N5 C31 132.8(7) . .
N4 N5 C31 109.8(7) . .
C33 N6 C37 118.8(7) . .
C33 N6 Cd1 119.3(5) . .
C37 N6 Cd1 118.5(6) . .
C39 N7 N8 110.6(8) . .
C39 N7 C37 130.6(8) . .
N8 N7 C37 118.7(7) . .
C41 N8 N7 105.2(8) . .
C41 N8 Cd1 134.7(6) . .
N7 N8 Cd1 115.3(6) . .
C49 N9 C50 110.3(19) . .
C49 N9 C51' 88.5(16) . .
C50 N9 C51' 120.7(16) . .
C49 N9 C49' 29.8(14) . .
C50 N9 C49' 81.2(18) . .
C51' N9 C49' 109.3(16) . .
C49 N9 C46 107.4(14) . .
C50 N9 C46 112.0(13) . .
C51' N9 C46 114.6(11) . .
C49' N9 C46 114.6(13) . .
C49 N9 C50' 132.7(19) . .
C50 N9 C50' 24.4(15) . .
C51' N9 C50' 106.2(14) . .
C49' N9 C50' 104.8(18) . .
C46 N9 C50' 106.4(11) . .
C49 N9 C51 113.7(16) . .
C50 N9 C51 107.4(16) . .
C51' N9 C51 25.3(10) . .
C49' N9 C51 131.5(16) . .
C46 N9 C51 106.1(11) . .
C50' N9 C51 87.1(14) . .
F1 P1 F1 180.000(1) . 2_556
F1 P1 F3 87.3(7) . 2_556
F1 P1 F3 92.7(7) 2_556 2_556
F1 P1 F3 92.7(7) . .
F1 P1 F3 87.3(7) 2_556 .
F3 P1 F3 180.0(8) 2_556 .
F1 P1 F2 88.0(7) . .
F1 P1 F2 92.0(7) 2_556 .
F3 P1 F2 88.0(5) 2_556 .
F3 P1 F2 92.0(5) . .
F1 P1 F2 92.0(7) . 2_556
F1 P1 F2 88.0(7) 2_556 2_556
F3 P1 F2 92.0(5) 2_556 2_556
F3 P1 F2 88.0(5) . 2_556
F2 P1 F2 180.000(2) . 2_556
F5 P2 F5 180.0(5) . 2_767
F5 P2 F4 92.0(8) . .
F5 P2 F4 88.0(8) 2_767 .
F5 P2 F4 88.0(8) . 2_767
F5 P2 F4 92.0(8) 2_767 2_767
F4 P2 F4 180.000(4) . 2_767
F5 P2 F6 90.3(5) . 2_767
F5 P2 F6 89.7(5) 2_767 2_767
F4 P2 F6 91.2(5) . 2_767
F4 P2 F6 88.8(5) 2_767 2_767
F5 P2 F6 89.7(5) . .
F5 P2 F6 90.3(5) 2_767 .
F4 P2 F6 88.8(5) . .
F4 P2 F6 91.2(5) 2_767 .
F6 P2 F6 180.00(16) 2_767 .
F8 P3 F11 79.1(15) . .
F8 P3 F9 100.6(9) . .
F11 P3 F9 93.1(15) . .
F8 P3 F10 169.3(14) . .
F11 P3 F10 92.8(13) . .
F9 P3 F10 86.6(8) . .
F8 P3 F7 85.2(9) . .
F11 P3 F7 88.5(15) . .
F9 P3 F7 174.2(10) . .
F10 P3 F7 87.8(8) . .
F8 P3 F12 102.5(15) . .
F11 P3 F12 177.9(12) . .
F9 P3 F12 85.2(12) . .
F10 P3 F12 85.8(13) . .
F7 P3 F12 93.0(13) . .
F14 P4 F16 178.8(4) . .
F14 P4 F13 88.5(4) . .
F16 P4 F13 90.4(4) . .
F14 P4 F17 91.2(3) . .
F16 P4 F17 88.2(4) . .
F13 P4 F17 88.6(4) . .
F14 P4 F15 92.3(4) . .
F16 P4 F15 88.8(4) . .
F13 P4 F15 178.2(5) . .
F17 P4 F15 93.0(4) . .
F14 P4 F18 89.3(3) . .
F16 P4 F18 91.2(4) . .
F13 P4 F18 89.0(4) . .
F17 P4 F18 177.5(4) . .
F15 P4 F18 89.5(4) . .
F20 P5 F20 180.000(5) 2_667 .
F20 P5 F21 87.8(9) 2_667 2_667
F20 P5 F21 92.2(9) . 2_667
F20 P5 F21 92.2(9) 2_667 .
F20 P5 F21 87.8(9) . .
F21 P5 F21 180.0(5) 2_667 .
F20 P5 F19 87.5(4) 2_667 .
F20 P5 F19 92.5(4) . .
F21 P5 F19 90.5(6) 2_667 .
F21 P5 F19 89.5(5) . .
F20 P5 F19 92.5(4) 2_667 2_667
F20 P5 F19 87.5(4) . 2_667
F21 P5 F19 89.5(5) 2_667 2_667
F21 P5 F19 90.5(6) . 2_667
F19 P5 F19 180.000(3) . 2_667
C6 C1 C2 116.2(9) . .
C6 C1 S1 124.6(7) . .
C2 C1 S1 119.1(8) . .
C3 C2 C1 122.8(9) . .
C3 C2 H2A 118.6 . .
C1 C2 H2A 118.6 . .
C4 C3 C2 119.4(9) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 119.7(10) . .
C3 C4 N1 121.3(9) . .
C5 C4 N1 119.0(9) . .
C6 C5 C4 120.9(9) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C1 120.8(9) . .
C5 C6 H6A 119.6 . .
C1 C6 H6A 119.6 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 117.5(8) . .
C11 C10 S2 120.1(7) . .
C15 C10 S2 122.1(7) . .
C10 C11 C12 121.5(8) . .
C10 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
C13 C12 C11 119.7(8) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
C12 C13 C14 118.8(9) . .
C12 C13 N2 120.6(8) . .
C14 C13 N2 120.7(8) . .
C15 C14 C13 121.0(9) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C14 C15 C10 121.5(9) . .
C14 C15 H15A 119.2 . .
C10 C15 H15A 119.2 . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 119.2(8) . .
C24 C19 S3 119.9(7) . .
C20 C19 S3 120.9(6) . .
C19 C20 C21 121.4(9) . .
C19 C20 H20A 119.3 . .
C21 C20 H20A 119.3 . .
C22 C21 C20 118.7(9) . .
C22 C21 H21A 120.7 . .
C20 C21 H21A 120.7 . .
C21 C22 C23 120.5(8) . .
C21 C22 N3 120.3(9) . .
C23 C22 N3 119.2(8) . .
C22 C23 C24 119.3(9) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
C19 C24 C23 120.8(10) . .
C19 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 H26A 109.5 . .
N3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N3 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N4 C29 C30 110.2(7) . .
N4 C29 C28 119.2(7) . .
C30 C29 C28 130.5(8) . .
C31 C30 C29 108.2(8) . .
C31 C30 H30A 125.9 . .
C29 C30 H30A 125.9 . .
C30 C31 N5 105.8(7) . .
C30 C31 C32 130.3(8) . .
N5 C31 C32 123.6(8) . .
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 . .
N6 C33 N5 115.6(7) . .
N6 C33 C34 120.9(8) . .
N5 C33 C34 123.4(8) . .
C35 C34 C33 116.8(9) . .
C35 C34 H34A 121.6 . .
C33 C34 H34A 121.6 . .
C36 C35 C34 122.3(8) . .
C36 C35 H35A 118.9 . .
C34 C35 H35A 118.9 . .
C37 C36 C35 116.5(9) . .
C37 C36 H36A 121.8 . .
C35 C36 H36A 121.8 . .
C36 C37 N6 124.7(9) . .
C36 C37 N7 123.0(9) . .
N6 C37 N7 112.3(7) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N7 C39 C40 107.0(10) . .
N7 C39 C38 127.8(11) . .
C40 C39 C38 125.1(12) . .
C41 C40 C39 105.4(10) . .
C41 C40 H40A 127.3 . .
C39 C40 H40A 127.3 . .
N8 C41 C40 111.7(9) . .
N8 C41 C42 120.2(9) . .
C40 C41 C42 128.0(11) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C48 C43 C44 114.6(9) . .
C48 C43 S4 126.8(7) . .
C44 C43 S4 118.5(7) . .
C45 C44 C43 121.9(9) . .
C45 C44 H44A 119.0 . .
C43 C44 H44A 119.0 . .
C46 C45 C44 121.0(9) . .
C46 C45 H45A 119.5 . .
C44 C45 H45A 119.5 . .
C45 C46 C47 119.8(9) . .
C45 C46 N9 119.1(8) . .
C47 C46 N9 121.0(9) . .
C46 C47 C48 119.6(9) . .
C46 C47 H47A 120.2 . .
C48 C47 H47A 120.2 . .
C43 C48 C47 122.9(9) . .
C43 C48 H48A 118.6 . .
C47 C48 H48A 118.6 . .
N9 C49 H49A 109.5 . .
N9 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N9 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N9 C50 H50A 109.5 . .
N9 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N9 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N9 C51 H51A 109.5 . .
N9 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N9 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N9 C49' H49D 109.5 . .
N9 C49' H49E 109.5 . .
H49D C49' H49E 109.5 . .
N9 C49' H49F 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
N9 C50' H50D 109.5 . .
N9 C50' H50E 109.5 . .
H50D C50' H50E 109.5 . .
N9 C50' H50F 109.5 . .
H50D C50' H50F 109.5 . .
H50E C50' H50F 109.5 . .
N9 C51' H51D 109.5 . .
N9 C51' H51E 109.5 . .
H51D C51' H51E 109.5 . .
N9 C51' H51F 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
F23 P6 F24 107(3) . .
F23 P6 F27 169(3) . .
F24 P6 F27 81(3) . .
F23 P6 F25 79(3) . .
F24 P6 F25 173(4) . .
F27 P6 F25 92(3) . .
F23 P6 F22 93(3) . .
F24 P6 F22 80(3) . .
F27 P6 F22 81(3) . .
F25 P6 F22 102(4) . .
F23 P6 F26 91(2) . .
F24 P6 F26 104(3) . .
F27 P6 F26 94(3) . .
F25 P6 F26 73(3) . .
F22 P6 F26 173(3) . .
F22 F24 P6 161(5) 2_677 .
F24 F22 P6 116(5) 2_677 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N8 2.336(8) .
Cd1 N6 2.360(6) .
Cd1 N4 2.370(7) .
Cd1 S4 2.477(2) .
Cd1 S3 2.569(2) .
Cd2 S1 2.450(2) .
Cd2 S3 2.568(2) .
Cd2 S2 2.597(3) .
Cd2 S2 2.633(2) 2_666
S1 C1 1.775(10) .
S2 C10 1.778(9) .
S2 Cd2 2.633(2) 2_666
S3 C19 1.783(7) .
S4 C43 1.760(10) .
N1 C8 1.479(15) .
N1 C9 1.48(2) .
N1 C7 1.496(17) .
N1 C4 1.521(15) .
N2 C13 1.484(12) .
N2 C18 1.493(14) .
N2 C16 1.497(15) .
N2 C17 1.525(15) .
N3 C22 1.495(11) .
N3 C25 1.497(14) .
N3 C27 1.502(16) .
N3 C26 1.512(17) .
N4 C29 1.339(10) .
N4 N5 1.388(8) .
N5 C33 1.377(11) .
N5 C31 1.410(11) .
N6 C33 1.334(11) .
N6 C37 1.348(11) .
N7 C39 1.349(15) .
N7 N8 1.378(10) .
N7 C37 1.419(12) .
N8 C41 1.335(13) .
N9 C49 1.43(3) .
N9 C50 1.43(3) .
N9 C51' 1.50(2) .
N9 C49' 1.50(3) .
N9 C46 1.537(12) .
N9 C50' 1.62(3) .
N9 C51 1.65(3) .
P1 F1 1.568(10) .
P1 F1 1.568(10) 2_556
P1 F3 1.570(9) 2_556
P1 F3 1.570(9) .
P1 F2 1.611(10) .
P1 F2 1.611(10) 2_556
P2 F5 1.547(11) .
P2 F5 1.547(11) 2_767
P2 F4 1.564(10) .
P2 F4 1.564(10) 2_767
P2 F6 1.595(7) 2_767
P2 F6 1.595(7) .
P3 F8 1.477(16) .
P3 F11 1.500(18) .
P3 F9 1.502(13) .
P3 F10 1.522(13) .
P3 F7 1.557(16) .
P3 F12 1.60(2) .
P4 F14 1.565(6) .
P4 F16 1.585(6) .
P4 F13 1.597(8) .
P4 F17 1.599(6) .
P4 F15 1.613(7) .
P4 F18 1.621(6) .
P5 F20 1.549(9) 2_667
P5 F20 1.549(9) .
P5 F21 1.551(10) 2_667
P5 F21 1.551(10) .
P5 F19 1.574(6) .
P5 F19 1.574(6) 2_667
C1 C6 1.392(13) .
C1 C2 1.416(12) .
C2 C3 1.372(16) .
C2 H2A 0.9400 .
C3 C4 1.350(13) .
C3 H3A 0.9400 .
C4 C5 1.405(14) .
C5 C6 1.366(15) .
C5 H5A 0.9400 .
C6 H6A 0.9400 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 C11 1.396(12) .
C10 C15 1.408(12) .
C11 C12 1.398(13) .
C11 H11A 0.9400 .
C12 C13 1.391(12) .
C12 H12A 0.9400 .
C13 C14 1.410(13) .
C14 C15 1.352(14) .
C14 H14A 0.9400 .
C15 H15A 0.9400 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 C24 1.357(12) .
C19 C20 1.374(12) .
C20 C21 1.411(13) .
C20 H20A 0.9400 .
C21 C22 1.376(13) .
C21 H21A 0.9400 .
C22 C23 1.377(15) .
C23 C24 1.419(13) .
C23 H23A 0.9400 .
C24 H24A 0.9400 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 C29 1.500(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 C30 1.402(11) .
C30 C31 1.351(13) .
C30 H30A 0.9400 .
C31 C32 1.494(12) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 C34 1.413(11) .
C34 C35 1.389(13) .
C34 H34A 0.9400 .
C35 C36 1.369(15) .
C35 H35A 0.9400 .
C36 C37 1.346(12) .
C36 H36A 0.9400 .
C38 C39 1.563(17) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
C39 C40 1.395(16) .
C40 C41 1.376(15) .
C40 H40A 0.9400 .
C41 C42 1.506(15) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 H42C 0.9700 .
C43 C48 1.384(13) .
C43 C44 1.431(12) .
C44 C45 1.363(14) .
C44 H44A 0.9400 .
C45 C46 1.358(13) .
C45 H45A 0.9400 .
C46 C47 1.366(14) .
C47 C48 1.391(15) .
C47 H47A 0.9400 .
C48 H48A 0.9400 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 H50C 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 H51C 0.9700 .
C49' H49D 0.9700 .
C49' H49E 0.9700 .
C49' H49F 0.9700 .
C50' H50D 0.9700 .
C50' H50E 0.9700 .
C50' H50F 0.9700 .
C51' H51D 0.9700 .
C51' H51E 0.9700 .
C51' H51F 0.9700 .
P6 F23 1.573(18) .
P6 F24 1.59(2) .
P6 F27 1.594(19) .
P6 F25 1.60(2) .
P6 F22 1.612(19) .
P6 F26 1.630(19) .
F24 F22 1.33(5) 2_677
F22 F24 1.33(5) 2_677
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
C5 H5A S4 0.94 2.80 3.653(10) 151.5 2_766
C8 H8A F8 0.97 2.55 3.47(2) 159.9 2_656
C8 H8A F9 0.97 2.39 3.188(18) 139.0 2_656
C8 H8B F14 0.97 2.51 3.443(16) 161.7 2_656
C8 H8C F3 0.97 2.52 3.48(2) 168.0 2_656
C15 H15A S1 0.94 2.82 3.606(10) 142.2 .
C27 H27B F11 0.97 2.54 3.36(3) 142.7 1_665
C36 H36A F20 0.94 2.54 3.316(13) 140.6 .
C49 H49C F15 0.97 2.51 3.47(3) 171.5 2_767
C51 H51B F10 0.97 2.37 2.96(4) 118.3 2_667
