#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180186 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/82/7108272.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_7108272
loop_
_publ_author_name
'Albert C. Fahrenbach'
'Karel J. Hartlieb'
'Chi-Hau Sue'
'Carson J. Bruns'
'Gokhan Barin'
'Subhadeep Basu'
'Mark A. Olson'
'Youssry Y. Botros'
'Abdulaziz Bagabas'
'Nezar H. Khdary'
'J. Fraser Stoddart'
_publ_section_title
;
 Rapid thermally assisted donor-acceptor catenation
;
_journal_name_full               Chem.Commun.
_journal_page_first              9141
_journal_paper_doi               10.1039/c2cc34427k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C34 H39 O10 S4, C36 H30 N7, 4(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C76 H78 F24 N10 O10 P4 S4'
_chemical_formula_weight         1999.60
_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                96.491(2)
_cell_angle_beta                 103.206(2)
_cell_angle_gamma                107.826(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6925(4)
_cell_length_b                   14.1263(4)
_cell_length_c                   28.1027(9)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.60
_cell_measurement_theta_min      3.30
_cell_volume                     4938.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37696
_diffrn_reflns_theta_full        62.29
_diffrn_reflns_theta_max         62.29
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         15377
_refine_ls_number_restraints     1310
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1181
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3394
_refine_ls_wR_factor_ref         0.3743
_reflns_number_gt                6628
_reflns_number_total             15377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34427k.txt
_cod_data_source_block           n0418
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108272
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
N1 N -0.2122(8) 0.3834(7) 0.2256(4) 0.180(3) Uani 1 1 d U . .
N2 N -0.2329(10) 0.4056(11) 0.1807(5) 0.214(5) Uani 1 1 d U . .
N3 N -0.2503(15) 0.4120(17) 0.1427(5) 0.311(9) Uani 1 1 d U . .
N4 N -0.0791(5) 0.2785(4) 0.3040(3) 0.0927(15) Uani 1 1 d U . .
N5 N 0.3453(5) 0.2154(4) 0.2246(2) 0.0916(14) Uani 1 1 d U . .
N6 N 0.5050(7) 0.6758(7) 0.1924(4) 0.159(3) Uani 1 1 d U . .
N7 N 0.0961(6) 0.7530(4) 0.2858(3) 0.1078(16) Uani 1 1 d U . .
C1 C -0.0497(6) 0.6336(5) 0.3091(3) 0.110(2) Uani 1 1 d U . .
C2 C -0.1185(6) 0.5627(6) 0.2654(3) 0.113(2) Uani 1 1 d U . .
C3 C -0.1548(6) 0.4585(6) 0.2701(3) 0.110(2) Uani 1 1 d U . .
C4 C -0.1290(6) 0.4309(5) 0.3149(3) 0.1069(19) Uani 1 1 d U . .
C5 C -0.0612(6) 0.5040(6) 0.3582(3) 0.113(2) Uani 1 1 d U . .
H5 H -0.0432 0.4837 0.3892 0.136 Uiso 1 1 calc R . .
C6 C -0.0211(6) 0.6060(5) 0.3549(3) 0.113(2) Uani 1 1 d U . .
H6 H 0.0249 0.6556 0.3834 0.136 Uiso 1 1 calc R . .
C7 C -0.1587(6) 0.3192(5) 0.3189(3) 0.109(2) Uani 1 1 d U . .
H7A H -0.1586 0.3124 0.3536 0.131 Uiso 1 1 calc R . .
H7B H -0.2312 0.2804 0.2968 0.131 Uiso 1 1 calc R . .
C8 C 0.0085(6) 0.2892(5) 0.3358(3) 0.0970(18) Uani 1 1 d U . .
H8 H 0.0161 0.3128 0.3699 0.116 Uiso 1 1 calc R . .
C9 C 0.0908(5) 0.2689(5) 0.3236(3) 0.0909(16) Uani 1 1 d U . .
H9 H 0.1539 0.2767 0.3487 0.109 Uiso 1 1 calc R . .
C10 C 0.0816(5) 0.2361(4) 0.2732(2) 0.0754(14) Uani 1 1 d U . .
C11 C -0.0156(5) 0.2207(4) 0.2404(3) 0.0914(16) Uani 1 1 d U . .
H11 H -0.0278 0.1943 0.2062 0.110 Uiso 1 1 calc R . .
C12 C -0.0951(5) 0.2425(4) 0.2560(3) 0.0951(17) Uani 1 1 d U . .
H12 H -0.1615 0.2320 0.2326 0.114 Uiso 1 1 calc R . .
C13 C 0.1727(5) 0.2247(4) 0.2573(2) 0.0758(14) Uani 1 1 d U . .
C14 C 0.2718(5) 0.2440(4) 0.2906(2) 0.0798(14) Uani 1 1 d U . .
H14 H 0.2810 0.2600 0.3255 0.096 Uiso 1 1 calc R . .
C15 C 0.3567(5) 0.2397(4) 0.2729(3) 0.0870(16) Uani 1 1 d U . .
H15 H 0.4247 0.2544 0.2959 0.104 Uiso 1 1 calc R . .
C16 C 0.2491(6) 0.1931(5) 0.1912(3) 0.0988(18) Uani 1 1 d U . .
H16 H 0.2415 0.1743 0.1566 0.119 Uiso 1 1 calc R . .
C17 C 0.1643(5) 0.1975(4) 0.2065(2) 0.0889(16) Uani 1 1 d U . .
H17 H 0.0974 0.1820 0.1825 0.107 Uiso 1 1 calc R . .
C18 C 0.4410(6) 0.2202(6) 0.2062(3) 0.111(2) Uani 1 1 d U . .
H18A H 0.4201 0.1689 0.1753 0.133 Uiso 1 1 calc R . .
H18B H 0.4954 0.2064 0.2316 0.133 Uiso 1 1 calc R . .
C19 C 0.4858(6) 0.3254(7) 0.1962(3) 0.110(2) Uani 1 1 d U . .
C20 C 0.5563(6) 0.4027(6) 0.2334(3) 0.1036(19) Uani 1 1 d U . .
H20 H 0.5829 0.3874 0.2648 0.124 Uiso 1 1 calc R . .
C21 C 0.5907(6) 0.5014(6) 0.2277(3) 0.115(2) Uani 1 1 d U . .
H21 H 0.6396 0.5539 0.2545 0.138 Uiso 1 1 calc R . .
C22 C 0.5504(7) 0.5223(8) 0.1801(4) 0.140(3) Uani 1 1 d U . .
C23 C 0.4845(8) 0.4457(10) 0.1420(4) 0.157(3) Uani 1 1 d U . .
H23 H 0.4607 0.4597 0.1099 0.188 Uiso 1 1 calc R . .
C24 C 0.4507(7) 0.3441(9) 0.1498(3) 0.144(3) Uani 1 1 d U . .
H24 H 0.4044 0.2901 0.1232 0.173 Uiso 1 1 calc R . .
C25 C 0.5825(7) 0.6338(8) 0.1766(4) 0.173(3) Uani 1 1 d U . .
H25A H 0.6555 0.6713 0.1986 0.207 Uiso 1 1 calc R . .
H25B H 0.5820 0.6410 0.1420 0.207 Uiso 1 1 calc R . .
C26 C 0.5256(8) 0.7110(6) 0.2393(5) 0.149(3) Uani 1 1 d U . .
H26 H 0.5936 0.7193 0.2607 0.179 Uiso 1 1 calc R . .
C27 C 0.4501(6) 0.7376(5) 0.2600(4) 0.138(3) Uani 1 1 d U . .
H27 H 0.4670 0.7638 0.2946 0.165 Uiso 1 1 calc R . .
C28 C 0.3487(6) 0.7242(5) 0.2276(4) 0.117(2) Uani 1 1 d U . .
C29 C 0.3361(8) 0.6922(8) 0.1792(4) 0.150(3) Uani 1 1 d U . .
H29 H 0.2715 0.6878 0.1562 0.179 Uiso 1 1 calc R . .
C30 C 0.4121(8) 0.6648(8) 0.1602(4) 0.167(3) Uani 1 1 d U . .
H30 H 0.3979 0.6394 0.1256 0.200 Uiso 1 1 calc R . .
C31 C 0.2613(6) 0.7407(5) 0.2480(3) 0.1048(19) Uani 1 1 d U . .
C32 C 0.2748(7) 0.7676(5) 0.2981(4) 0.122(2) Uani 1 1 d U . .
H32 H 0.3432 0.7818 0.3205 0.146 Uiso 1 1 calc R . .
C33 C 0.1914(7) 0.7748(5) 0.3173(3) 0.116(2) Uani 1 1 d U . .
H33 H 0.2028 0.7948 0.3521 0.139 Uiso 1 1 calc R . .
C34 C 0.0788(6) 0.7276(4) 0.2365(3) 0.0987(18) Uani 1 1 d U . .
H34 H 0.0096 0.7132 0.2148 0.118 Uiso 1 1 calc R . .
C35 C 0.1638(6) 0.7221(4) 0.2168(3) 0.0998(18) Uani 1 1 d U . .
H35 H 0.1520 0.7054 0.1817 0.120 Uiso 1 1 calc R . .
C36 C -0.0011(7) 0.7435(5) 0.3039(3) 0.128(2) Uani 1 1 d U . .
H36A H -0.0538 0.7622 0.2799 0.154 Uiso 1 1 calc R . .
H36B H 0.0191 0.7897 0.3365 0.154 Uiso 1 1 calc R . .
S1 S 0.2476(2) 0.42932(17) 0.17426(11) 0.1525(10) Uani 1 1 d U . .
S2 S 0.05123(18) 0.45225(14) 0.19205(9) 0.1217(7) Uani 1 1 d U . .
S3 S 0.16804(15) 0.51996(12) 0.30976(8) 0.1035(6) Uani 1 1 d U . .
S4 S 0.36523(16) 0.50075(13) 0.29049(11) 0.1274(8) Uani 1 1 d U . .
O1 O 0.1631(6) 0.2431(7) 0.0847(2) 0.179(3) Uani 1 1 d U . .
O2 O 0.2631(8) 0.0952(10) 0.0791(3) 0.268(5) Uani 1 1 d U . .
O3 O 0.4592(8) 0.0787(10) 0.1141(4) 0.270(5) Uani 1 1 d U . .
O4 O 0.5976(5) 0.1045(5) 0.2184(3) 0.1481(19) Uani 1 1 d U . .
O5 O 0.4261(5) 0.0031(4) 0.2555(2) 0.1323(17) Uani 1 1 d U . .
O6 O -0.0052(4) -0.0275(4) 0.2725(3) 0.164(3) Uani 1 1 d U . .
O7 O -0.1527(5) 0.0343(5) 0.3132(3) 0.195(3) Uani 1 1 d U . .
O8 O -0.1212(7) 0.1767(8) 0.4052(4) 0.208(3) Uani 1 1 d U . .
O9 O 0.0238(6) 0.3826(6) 0.4583(2) 0.157(2) Uani 1 1 d U . .
O10 O 0.1943(5) 0.4916(4) 0.4231(2) 0.1383(18) Uani 1 1 d U . .
C37 C 0.1814(7) 0.4606(5) 0.2163(4) 0.1146(19) Uani 1 1 d U . .
C38 C 0.0428(11) 0.3946(9) 0.1335(4) 0.179(3) Uani 1 1 d U . .
H38 H -0.0226 0.3714 0.1078 0.214 Uiso 1 1 calc R . .
C39 C 0.1318(13) 0.3834(11) 0.1251(4) 0.196(4) Uani 1 1 d U . .
C40 C 0.1373(15) 0.3254(13) 0.0761(5) 0.237(5) Uani 1 1 d U . .
H40A H 0.0673 0.3043 0.0508 0.285 Uiso 1 1 calc R . .
H40B H 0.1915 0.3704 0.0630 0.285 Uiso 1 1 calc R . .
C41 C 0.1465(13) 0.1653(15) 0.0414(4) 0.228(6) Uani 1 1 d U . .
H41A H 0.0722 0.1463 0.0203 0.274 Uiso 1 1 calc R . .
H41B H 0.1946 0.1953 0.0214 0.274 Uiso 1 1 calc R . .
C42 C 0.1626(14) 0.0862(15) 0.0517(6) 0.249(7) Uani 1 1 d U . .
H42 H 0.1070 0.0221 0.0410 0.299 Uiso 1 1 calc R . .
C43 C 0.3261(14) 0.088(2) 0.0571(6) 0.319(8) Uani 1 1 d U . .
H43 H 0.3448 0.1276 0.0332 0.383 Uiso 1 1 calc R . .
C44 C 0.3745(14) 0.0042(17) 0.0738(6) 0.307(8) Uani 1 1 d U . .
H44A H 0.3255 -0.0495 0.0855 0.369 Uiso 1 1 calc R . .
H44B H 0.4011 -0.0259 0.0481 0.369 Uiso 1 1 calc R . .
C45 C 0.5332(14) 0.0317(15) 0.1298(6) 0.261(7) Uani 1 1 d U . .
H45A H 0.5624 0.0172 0.1017 0.314 Uiso 1 1 calc R . .
H45B H 0.4951 -0.0343 0.1372 0.314 Uiso 1 1 calc R . .
C46 C 0.6214(9) 0.0872(10) 0.1728(5) 0.184(4) Uani 1 1 d U . .
H46A H 0.6726 0.0501 0.1770 0.221 Uiso 1 1 calc R . .
H46B H 0.6582 0.1538 0.1656 0.221 Uiso 1 1 calc R . .
C47 C 0.5999(9) 0.0292(8) 0.2466(5) 0.186(4) Uani 1 1 d U . .
H47A H 0.6745 0.0389 0.2644 0.223 Uiso 1 1 calc R . .
H47B H 0.5682 -0.0386 0.2245 0.223 Uiso 1 1 calc R . .
C48 C 0.5395(7) 0.0360(7) 0.2820(4) 0.161(3) Uani 1 1 d U . .
H48A H 0.5636 0.1069 0.3004 0.193 Uiso 1 1 calc R . .
H48B H 0.5513 -0.0074 0.3065 0.193 Uiso 1 1 calc R . .
C49 C 0.3574(6) 0.0116(5) 0.2827(4) 0.1089(19) Uani 1 1 d U . .
C50 C 0.3797(6) 0.0389(5) 0.3337(4) 0.113(2) Uani 1 1 d U . .
H50 H 0.4504 0.0538 0.3541 0.136 Uiso 1 1 calc R . .
C51 C 0.3024(7) 0.0449(5) 0.3552(3) 0.112(2) Uani 1 1 d U . .
H51 H 0.3205 0.0663 0.3904 0.135 Uiso 1 1 calc R . .
C52 C 0.1993(6) 0.0210(5) 0.3277(3) 0.114(2) Uani 1 1 d U . .
H52 H 0.1463 0.0253 0.3437 0.137 Uiso 1 1 calc R . .
C53 C 0.1717(6) -0.0095(5) 0.2764(4) 0.114(2) Uani 1 1 d U . .
C54 C 0.0638(8) -0.0322(6) 0.2465(5) 0.146(3) Uani 1 1 d U . .
C55 C 0.0409(9) -0.0607(8) 0.1959(5) 0.173(4) Uani 1 1 d U . .
H55 H -0.0309 -0.0788 0.1762 0.207 Uiso 1 1 calc R . .
C56 C 0.1143(11) -0.0638(7) 0.1735(5) 0.170(4) Uani 1 1 d U . .
H56 H 0.0940 -0.0811 0.1381 0.204 Uiso 1 1 calc R . .
C57 C 0.2211(9) -0.0430(6) 0.1993(4) 0.146(3) Uani 1 1 d U . .
H57 H 0.2726 -0.0476 0.1823 0.175 Uiso 1 1 calc R . .
C58 C 0.2489(7) -0.0145(5) 0.2523(3) 0.116(2) Uani 1 1 d U . .
C59 C -0.1157(8) -0.0517(7) 0.2475(5) 0.176(3) Uani 1 1 d U . .
H59 H -0.1425 -0.0588 0.2125 0.212 Uiso 1 1 calc R . .
C60 C -0.1773(8) -0.0633(8) 0.2785(6) 0.197(4) Uani 1 1 d U . .
H60A H -0.1657 -0.1150 0.2980 0.237 Uiso 1 1 calc R . .
H60B H -0.2533 -0.0878 0.2589 0.237 Uiso 1 1 calc R . .
C61 C -0.1668(13) 0.0310(10) 0.3681(6) 0.255(5) Uani 1 1 d U . .
H61A H -0.2189 -0.0347 0.3690 0.306 Uiso 1 1 calc R . .
H61B H -0.0978 0.0421 0.3927 0.306 Uiso 1 1 calc R . .
C62 C -0.2093(15) 0.1207(16) 0.3785(7) 0.268(6) Uani 1 1 d U . .
H62 H -0.2770 0.1285 0.3681 0.321 Uiso 1 1 calc R . .
C63 C -0.1404(11) 0.2310(11) 0.4430(6) 0.210(4) Uani 1 1 d U . .
H63A H -0.1820 0.1852 0.4611 0.252 Uiso 1 1 calc R . .
H63B H -0.1805 0.2746 0.4301 0.252 Uiso 1 1 calc R . .
C64 C -0.0289(12) 0.2959(12) 0.4775(4) 0.215(5) Uani 1 1 d U . .
H64 H 0.0020 0.2805 0.5083 0.258 Uiso 1 1 calc R . .
C65 C 0.1332(11) 0.4434(10) 0.4896(4) 0.172(4) Uani 1 1 d U . .
H65A H 0.1318 0.4679 0.5238 0.207 Uiso 1 1 calc R . .
H65B H 0.1798 0.4017 0.4916 0.207 Uiso 1 1 calc R . .
C66 C 0.1728(10) 0.5282(9) 0.4666(4) 0.171(3) Uani 1 1 d U . .
H66A H 0.1189 0.5615 0.4583 0.205 Uiso 1 1 calc R . .
H66B H 0.2388 0.5787 0.4897 0.205 Uiso 1 1 calc R . .
C67 C 0.2687(8) 0.5764(6) 0.4107(4) 0.144(3) Uani 1 1 d U . .
H67A H 0.3393 0.5989 0.4357 0.173 Uiso 1 1 calc R . .
H67B H 0.2421 0.6341 0.4103 0.173 Uiso 1 1 calc R . .
C68 C 0.2778(7) 0.5403(5) 0.3600(4) 0.127(2) Uani 1 1 d U . .
C69 C 0.2326(6) 0.4901(4) 0.2653(3) 0.1025(17) Uani 1 1 d U . .
C70 C 0.3655(6) 0.5318(5) 0.3483(4) 0.125(2) Uani 1 1 d U . .
H70 H 0.4287 0.5441 0.3743 0.150 Uiso 1 1 calc R . .
P1 P 0.5787(2) 0.83681(17) 0.41658(8) 0.1313(8) Uani 1 1 d DU . .
F1 F 0.5595(5) 0.7429(4) 0.3756(2) 0.207(3) Uani 1 1 d DU . .
F2 F 0.7024(5) 0.8710(4) 0.4236(2) 0.1782(19) Uani 1 1 d DU . .
F3 F 0.4503(5) 0.8014(5) 0.4072(2) 0.1812(19) Uani 1 1 d DU . .
F4 F 0.5947(6) 0.9107(6) 0.4644(3) 0.271(4) Uani 1 1 d DU . .
F5 F 0.5591(6) 0.9037(6) 0.3809(3) 0.278(4) Uani 1 1 d DU . .
F6 F 0.5925(7) 0.7657(6) 0.4536(3) 0.254(3) Uani 1 1 d DU . .
P2 P 0.61069(16) 0.37665(17) 0.39003(8) 0.1122(7) Uani 1 1 d U . .
F7 F 0.6023(3) 0.2966(3) 0.34291(14) 0.1149(12) Uani 1 1 d U . .
F8 F 0.7334(4) 0.4251(4) 0.3988(2) 0.1613(18) Uani 1 1 d U . .
F9 F 0.6206(4) 0.4594(4) 0.43535(17) 0.1600(18) Uani 1 1 d U . .
F10 F 0.5803(6) 0.4466(5) 0.35344(19) 0.189(2) Uani 1 1 d U . .
F11 F 0.6268(6) 0.3085(5) 0.4264(2) 0.212(3) Uani 1 1 d U . .
F12 F 0.4898(4) 0.3245(6) 0.3840(2) 0.208(3) Uani 1 1 d U . .
P3 P 0.8382(3) 0.0861(5) 0.08983(13) 0.235(2) Uani 1 1 d U . .
F13 F 0.7188(6) 0.0563(9) 0.0639(3) 0.292(5) Uani 1 1 d U . .
F14 F 0.8426(8) -0.0163(11) 0.0597(3) 0.307(4) Uani 1 1 d U . .
F15 F 0.8629(8) 0.1349(11) 0.0481(3) 0.305(4) Uani 1 1 d U . .
F16 F 0.8113(6) 0.0296(9) 0.1324(3) 0.264(3) Uani 1 1 d U . .
F17 F 0.8256(7) 0.1845(9) 0.1212(3) 0.280(4) Uani 1 1 d U . .
F18 F 0.9566(6) 0.1249(9) 0.1177(2) 0.289(5) Uani 1 1 d U . .
P4 P 0.1186(12) 0.7058(12) 0.0547(5) 0.407(11) Uani 0.363(15) 1 d PDU A 1
F19 F 0.2088(16) 0.7830(14) 0.0996(7) 0.360(13) Uani 0.363(15) 1 d PDU A 1
F20 F 0.0621(18) 0.7864(16) 0.0461(8) 0.405(15) Uani 0.363(15) 1 d PDU A 1
F21 F 0.1809(19) 0.6257(16) 0.0635(9) 0.449(14) Uani 0.363(15) 1 d PDU A 1
F22 F 0.0200(16) 0.6206(16) 0.0203(7) 0.472(16) Uani 0.363(15) 1 d PDU A 1
F23 F 0.1784(19) 0.729(2) 0.0169(8) 0.475(15) Uani 0.363(15) 1 d PDU A 1
F24 F 0.0588(19) 0.6769(18) 0.0944(7) 0.414(12) Uani 0.363(15) 1 d PDU A 1
P5 P 0.079(2) 0.6574(15) 0.0550(5) 0.423(11) Uani 0.387(15) 1 d PDU A 2
F25 F 0.190(2) 0.7402(19) 0.0829(9) 0.403(13) Uani 0.387(15) 1 d PDU A 2
F26 F 0.023(3) 0.738(2) 0.0581(10) 0.449(14) Uani 0.387(15) 1 d PDU A 2
F27 F 0.141(3) 0.576(2) 0.0509(10) 0.473(16) Uani 0.387(15) 1 d PDU A 2
F28 F -0.028(2) 0.570(2) 0.0396(11) 0.534(18) Uani 0.387(15) 1 d PDU A 2
F29 F 0.090(3) 0.665(2) 0.0039(7) 0.478(15) Uani 0.387(15) 1 d PDU A 2
F30 F 0.070(2) 0.644(2) 0.1080(7) 0.424(13) Uani 0.387(15) 1 d PDU A 2
P6 P 0.5000 0.5000 0.0000 0.193(4) Uani 0.50 2 d SPU . .
F31 F 0.5819(12) 0.5219(13) 0.0448(4) 0.232(6) Uani 0.50 1 d PU . .
F32 F 0.4384(17) 0.5490(15) 0.0275(6) 0.256(6) Uani 0.50 1 d PU . .
F33 F 0.4391(18) 0.3983(11) 0.0144(4) 0.310(11) Uani 0.50 1 d PU . .
N1S N 0.2341(10) 0.2379(8) 0.4291(4) 0.182(4) Uani 1 1 d U . .
C1S C 0.3089(12) 0.3004(10) 0.4485(4) 0.144(4) Uani 1 1 d U . .
C2S C 0.4036(10) 0.3835(8) 0.4780(4) 0.180(4) Uani 1 1 d U . .
H2S1 H 0.4477 0.4111 0.4565 0.269 Uiso 1 1 calc R . .
H2S2 H 0.4446 0.3588 0.5040 0.269 Uiso 1 1 calc R . .
H2S3 H 0.3824 0.4369 0.4936 0.269 Uiso 1 1 calc R . .
N2S N -0.0047(8) 0.8724(8) 0.4213(4) 0.210(5) Uani 1 1 d U . .
C3S C 0.0611(10) 0.9417(8) 0.4467(4) 0.164(4) Uani 1 1 d U . .
C4S C 0.1389(10) 1.0300(9) 0.4696(5) 0.228(6) Uani 1 1 d U . .
H4S1 H 0.2045 1.0317 0.4607 0.343 Uiso 1 1 calc R . .
H4S2 H 0.1516 1.0367 0.5058 0.343 Uiso 1 1 calc R . .
H4S3 H 0.1173 1.0861 0.4590 0.343 Uiso 1 1 calc R . .
N3S N 0.7498(6) 0.7180(5) 0.3142(3) 0.123(2) Uani 1 1 d U . .
C5S C 0.7621(7) 0.7015(6) 0.3549(4) 0.117(2) Uani 1 1 d U . .
C6S C 0.7772(8) 0.6802(7) 0.4044(3) 0.140(3) Uani 1 1 d U . .
H6SA H 0.7137 0.6774 0.4155 0.210 Uiso 1 1 calc R . .
H6SB H 0.8398 0.7338 0.4272 0.210 Uiso 1 1 calc R . .
H6SC H 0.7882 0.6148 0.4042 0.210 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N2 N1 C3 123.2(11) . .
N3 N2 N1 171(2) . .
C8 N4 C12 120.5(6) . .
C8 N4 C7 120.3(7) . .
C12 N4 C7 118.7(7) . .
C15 N5 C16 120.5(6) . .
C15 N5 C18 120.0(6) . .
C16 N5 C18 119.3(6) . .
C26 N6 C30 121.8(11) . .
C26 N6 C25 116.8(10) . .
C30 N6 C25 120.8(11) . .
C33 N7 C34 122.0(8) . .
C33 N7 C36 121.3(8) . .
C34 N7 C36 116.3(7) . .
C6 C1 C2 122.9(7) . .
C6 C1 C36 119.6(8) . .
C2 C1 C36 117.3(7) . .
C1 C2 C3 116.4(7) . .
C4 C3 N1 120.7(8) . .
C4 C3 C2 121.2(8) . .
N1 C3 C2 117.9(8) . .
C3 C4 C5 121.0(7) . .
C3 C4 C7 121.0(8) . .
C5 C4 C7 117.4(7) . .
C6 C5 C4 119.6(8) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C1 C6 C5 118.8(8) . .
C1 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
N4 C7 C4 108.8(5) . .
N4 C7 H7A 109.9 . .
C4 C7 H7A 109.9 . .
N4 C7 H7B 109.9 . .
C4 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
N4 C8 C9 123.6(7) . .
N4 C8 H8 118.2 . .
C9 C8 H8 118.2 . .
C8 C9 C10 118.9(7) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C11 C10 C9 115.7(6) . .
C11 C10 C13 123.1(6) . .
C9 C10 C13 121.1(6) . .
C12 C11 C10 121.5(7) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
N4 C12 C11 119.6(7) . .
N4 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C17 116.8(6) . .
C14 C13 C10 122.6(6) . .
C17 C13 C10 120.6(6) . .
C15 C14 C13 119.7(6) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N5 C15 C14 121.3(6) . .
N5 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C17 C16 N5 120.5(6) . .
C17 C16 H16 119.8 . .
N5 C16 H16 119.8 . .
C16 C17 C13 121.2(6) . .
C16 C17 H17 119.4 . .
C13 C17 H17 119.4 . .
N5 C18 C19 107.7(5) . .
N5 C18 H18A 110.2 . .
C19 C18 H18A 110.2 . .
N5 C18 H18B 110.2 . .
C19 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
C20 C19 C24 119.8(9) . .
C20 C19 C18 120.7(7) . .
C24 C19 C18 119.4(9) . .
C19 C20 C21 123.1(8) . .
C19 C20 H20 118.4 . .
C21 C20 H20 118.4 . .
C20 C21 C22 117.4(9) . .
C20 C21 H21 121.3 . .
C22 C21 H21 121.3 . .
C23 C22 C21 120.2(9) . .
C23 C22 C25 123.9(10) . .
C21 C22 C25 115.8(11) . .
C22 C23 C24 120.2(10) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C19 C24 C23 119.1(10) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
N6 C25 C22 108.4(6) . .
N6 C25 H25A 110.0 . .
C22 C25 H25A 110.0 . .
N6 C25 H25B 110.0 . .
C22 C25 H25B 110.0 . .
H25A C25 H25B 108.4 . .
N6 C26 C27 122.0(11) . .
N6 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C28 C27 C26 118.4(10) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C29 C28 C27 115.5(9) . .
C29 C28 C31 123.6(8) . .
C27 C28 C31 120.9(9) . .
C28 C29 C30 124.4(10) . .
C28 C29 H29 117.8 . .
C30 C29 H29 117.8 . .
N6 C30 C29 117.7(11) . .
N6 C30 H30 121.2 . .
C29 C30 H30 121.2 . .
C35 C31 C32 117.8(8) . .
C35 C31 C28 119.9(8) . .
C32 C31 C28 122.2(8) . .
C31 C32 C33 122.3(8) . .
C31 C32 H32 118.8 . .
C33 C32 H32 118.8 . .
N7 C33 C32 118.2(9) . .
N7 C33 H33 120.9 . .
C32 C33 H33 120.9 . .
N7 C34 C35 120.0(7) . .
N7 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C31 C35 C34 119.6(8) . .
C31 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
N7 C36 C1 108.2(5) . .
N7 C36 H36A 110.0 . .
C1 C36 H36A 110.0 . .
N7 C36 H36B 110.0 . .
C1 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
C39 S1 C37 92.8(5) . .
C38 S2 C37 94.0(5) . .
C68 S3 C69 93.5(4) . .
C70 S4 C69 94.8(4) . .
C40 O1 C41 117.8(10) . .
C43 O2 C42 118.0(13) . .
C45 O3 C44 105.4(13) . .
C47 O4 C46 114.6(9) . .
C49 O5 C48 117.5(7) . .
C54 O6 C59 120.4(10) . .
C60 O7 C61 118.8(8) . .
C62 O8 C63 106.0(12) . .
C64 O9 C65 114.2(9) . .
C66 O10 C67 107.5(8) . .
C69 C37 S2 123.2(6) . .
C69 C37 S1 119.9(6) . .
S2 C37 S1 116.9(6) . .
C39 C38 S2 117.7(11) . .
C39 C38 H38 121.1 . .
S2 C38 H38 121.1 . .
C38 C39 C40 125.0(14) . .
C38 C39 S1 117.7(10) . .
C40 C39 S1 117.2(11) . .
O1 C40 C39 109.9(9) . .
O1 C40 H40A 109.7 . .
C39 C40 H40A 109.7 . .
O1 C40 H40B 109.7 . .
C39 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C42 C41 O1 114.9(13) . .
C42 C41 H41A 108.5 . .
O1 C41 H41A 108.5 . .
C42 C41 H41B 108.5 . .
O1 C41 H41B 108.5 . .
H41A C41 H41B 107.5 . .
C41 C42 O2 118(2) . .
C41 C42 H42 121.0 . .
O2 C42 H42 121.0 . .
O2 C43 C44 110(2) . .
O2 C43 H43 124.9 . .
C44 C43 H43 124.9 . .
O3 C44 C43 91.4(14) . .
O3 C44 H44A 113.4 . .
C43 C44 H44A 113.4 . .
O3 C44 H44B 113.4 . .
C43 C44 H44B 113.4 . .
H44A C44 H44B 110.7 . .
O3 C45 C46 116.3(15) . .
O3 C45 H45A 108.2 . .
C46 C45 H45A 108.2 . .
O3 C45 H45B 108.2 . .
C46 C45 H45B 108.2 . .
H45A C45 H45B 107.4 . .
O4 C46 C45 117.1(11) . .
O4 C46 H46A 108.0 . .
C45 C46 H46A 108.0 . .
O4 C46 H46B 108.0 . .
C45 C46 H46B 108.0 . .
H46A C46 H46B 107.3 . .
O4 C47 C48 108.6(7) . .
O4 C47 H47A 110.0 . .
C48 C47 H47A 110.0 . .
O4 C47 H47B 110.0 . .
C48 C47 H47B 110.0 . .
H47A C47 H47B 108.4 . .
C47 C48 O5 109.3(10) . .
C47 C48 H48A 109.8 . .
O5 C48 H48A 109.8 . .
C47 C48 H48B 109.8 . .
O5 C48 H48B 109.8 . .
H48A C48 H48B 108.3 . .
O5 C49 C50 127.9(8) . .
O5 C49 C58 113.0(8) . .
C50 C49 C58 119.1(8) . .
C51 C50 C49 120.9(8) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C52 121.6(8) . .
C50 C51 H51 119.2 . .
C52 C51 H51 119.2 . .
C51 C52 C53 120.0(8) . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C52 C53 C58 120.7(8) . .
C52 C53 C54 120.9(10) . .
C58 C53 C54 118.3(10) . .
O6 C54 C55 126.7(10) . .
O6 C54 C53 114.5(10) . .
C55 C54 C53 118.7(12) . .
C56 C55 C54 122.4(12) . .
C56 C55 H55 118.8 . .
C54 C55 H55 118.8 . .
C55 C56 C57 123.1(13) . .
C55 C56 H56 118.5 . .
C57 C56 H56 118.5 . .
C56 C57 C58 116.7(11) . .
C56 C57 H57 121.7 . .
C58 C57 H57 121.7 . .
C53 C58 C57 120.7(9) . .
C53 C58 C49 117.7(8) . .
C57 C58 C49 121.5(10) . .
C60 C59 O6 113.0(12) . .
C60 C59 H59 123.5 . .
O6 C59 H59 123.5 . .
C59 C60 O7 111.1(9) . .
C59 C60 H60A 109.4 . .
O7 C60 H60A 109.4 . .
C59 C60 H60B 109.4 . .
O7 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
C62 C61 O7 103.0(9) . .
C62 C61 H61A 111.2 . .
O7 C61 H61A 111.2 . .
C62 C61 H61B 111.2 . .
O7 C61 H61B 111.2 . .
H61A C61 H61B 109.1 . .
O8 C62 C61 92.3(13) . .
O8 C62 H62 133.8 . .
C61 C62 H62 133.8 . .
O8 C63 C64 105.0(11) . .
O8 C63 H63A 110.8 . .
C64 C63 H63A 110.8 . .
O8 C63 H63B 110.8 . .
C64 C63 H63B 110.8 . .
H63A C63 H63B 108.8 . .
O9 C64 C63 113.1(10) . .
O9 C64 H64 123.5 . .
C63 C64 H64 123.5 . .
C66 C65 O9 107.3(10) . .
C66 C65 H65A 110.2 . .
O9 C65 H65A 110.2 . .
C66 C65 H65B 110.2 . .
O9 C65 H65B 110.2 . .
H65A C65 H65B 108.5 . .
O10 C66 C65 108.3(8) . .
O10 C66 H66A 110.0 . .
C65 C66 H66A 110.0 . .
O10 C66 H66B 110.0 . .
C65 C66 H66B 110.0 . .
H66A C66 H66B 108.4 . .
O10 C67 C68 107.0(7) . .
O10 C67 H67A 110.3 . .
C68 C67 H67A 110.3 . .
O10 C67 H67B 110.3 . .
C68 C67 H67B 110.3 . .
H67A C67 H67B 108.6 . .
C70 C68 C67 127.4(9) . .
C70 C68 S3 115.6(8) . .
C67 C68 S3 116.7(7) . .
C37 C69 S4 123.7(6) . .
C37 C69 S3 121.7(6) . .
S4 C69 S3 114.6(5) . .
C68 C70 S4 121.4(7) . .
C68 C70 H70 119.3 . .
S4 C70 H70 119.3 . .
F5 P1 F4 97.3(5) . .
F5 P1 F6 176.9(5) . .
F4 P1 F6 82.3(5) . .
F5 P1 F1 95.4(5) . .
F4 P1 F1 166.8(5) . .
F6 P1 F1 84.8(4) . .
F5 P1 F2 95.2(4) . .
F4 P1 F2 91.4(4) . .
F6 P1 F2 87.9(4) . .
F1 P1 F2 90.8(3) . .
F5 P1 F3 83.3(4) . .
F4 P1 F3 90.1(4) . .
F6 P1 F3 93.6(4) . .
F1 P1 F3 88.0(3) . .
F2 P1 F3 177.9(3) . .
F11 P2 F12 85.3(5) . .
F11 P2 F8 91.1(4) . .
F12 P2 F8 176.3(4) . .
F11 P2 F10 172.9(4) . .
F12 P2 F10 88.3(4) . .
F8 P2 F10 95.3(4) . .
F11 P2 F9 88.2(4) . .
F12 P2 F9 91.5(3) . .
F8 P2 F9 88.0(3) . .
F10 P2 F9 89.0(3) . .
F11 P2 F7 94.0(3) . .
F12 P2 F7 89.7(3) . .
F8 P2 F7 90.9(2) . .
F10 P2 F7 88.9(2) . .
F9 P2 F7 177.6(3) . .
F15 P3 F18 90.2(6) . .
F15 P3 F13 89.5(5) . .
F18 P3 F13 174.9(7) . .
F15 P3 F16 177.3(8) . .
F18 P3 F16 90.4(5) . .
F13 P3 F16 90.1(5) . .
F15 P3 F14 87.3(6) . .
F18 P3 F14 93.9(6) . .
F13 P3 F14 91.2(6) . .
F16 P3 F14 90.0(7) . .
F15 P3 F17 95.7(8) . .
F18 P3 F17 89.1(5) . .
F13 P3 F17 85.8(5) . .
F16 P3 F17 86.9(5) . .
F14 P3 F17 175.7(7) . .
F23 P4 F22 97.3(6) . .
F23 P4 F24 176.9(5) . .
F22 P4 F24 82.3(5) . .
F23 P4 F19 95.4(5) . .
F22 P4 F19 166.9(5) . .
F24 P4 F19 84.9(4) . .
F23 P4 F20 95.1(4) . .
F22 P4 F20 91.4(4) . .
F24 P4 F20 87.9(4) . .
F19 P4 F20 90.8(3) . .
F23 P4 F21 83.3(4) . .
F22 P4 F21 90.1(4) . .
F24 P4 F21 93.6(4) . .
F19 P4 F21 88.0(3) . .
F20 P4 F21 177.9(4) . .
F29 P5 F28 97.3(6) . .
F29 P5 F30 176.9(5) . .
F28 P5 F30 82.3(5) . .
F29 P5 F25 95.4(5) . .
F28 P5 F25 166.9(5) . .
F30 P5 F25 84.9(4) . .
F29 P5 F26 95.1(4) . .
F28 P5 F26 91.4(4) . .
F30 P5 F26 87.9(4) . .
F25 P5 F26 90.8(3) . .
F29 P5 F27 83.3(4) . .
F28 P5 F27 90.1(4) . .
F30 P5 F27 93.6(4) . .
F25 P5 F27 88.0(3) . .
F26 P5 F27 177.9(4) . .
F31 P6 F31 179.996(3) . 2_665
F31 P6 F32 90.1(9) . 2_665
F31 P6 F32 89.9(9) 2_665 2_665
F31 P6 F32 89.9(9) . .
F31 P6 F32 90.1(9) 2_665 .
F32 P6 F32 179.997(4) 2_665 .
F31 P6 F33 89.3(7) . .
F31 P6 F33 90.7(7) 2_665 .
F32 P6 F33 93.5(11) 2_665 .
F32 P6 F33 86.5(11) . .
F31 P6 F33 90.7(7) . 2_665
F31 P6 F33 89.3(7) 2_665 2_665
F32 P6 F33 86.5(11) 2_665 2_665
F32 P6 F33 93.5(11) . 2_665
F33 P6 F33 180.0(8) . 2_665
N1S C1S C2S 174.7(14) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 170.2(13) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
N3S C5S C6S 179.3(8) . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 N2 1.324(14) .
N1 C3 1.432(12) .
N2 N3 1.059(14) .
N4 C8 1.276(8) .
N4 C12 1.330(8) .
N4 C7 1.495(8) .
N5 C15 1.323(8) .
N5 C16 1.353(8) .
N5 C18 1.500(8) .
N6 C26 1.289(13) .
N6 C30 1.334(12) .
N6 C25 1.488(12) .
N7 C33 1.321(9) .
N7 C34 1.336(9) .
N7 C36 1.506(10) .
C1 C6 1.392(10) .
C1 C2 1.419(10) .
C1 C36 1.530(10) .
C2 C3 1.434(10) .
C3 C4 1.362(10) .
C4 C5 1.421(10) .
C4 C7 1.528(9) .
C5 C6 1.399(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.350(9) .
C8 H8 0.9500 .
C9 C10 1.404(8) .
C9 H9 0.9500 .
C10 C11 1.372(8) .
C10 C13 1.465(8) .
C11 C12 1.365(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.388(8) .
C13 C17 1.405(8) .
C14 C15 1.381(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.343(9) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.510(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.361(10) .
C19 C24 1.366(10) .
C20 C21 1.369(9) .
C20 H20 0.9500 .
C21 C22 1.426(12) .
C21 H21 0.9500 .
C22 C23 1.354(13) .
C22 C25 1.521(13) .
C23 C24 1.426(14) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.419(14) .
C26 H26 0.9500 .
C27 C28 1.418(10) .
C27 H27 0.9500 .
C28 C29 1.339(12) .
C28 C31 1.505(12) .
C29 C30 1.404(13) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C35 1.349(9) .
C31 C32 1.371(11) .
C32 C33 1.395(12) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.417(10) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
S1 C39 1.734(15) .
S1 C37 1.742(8) .
S2 C38 1.714(11) .
S2 C37 1.719(9) .
S3 C68 1.734(10) .
S3 C69 1.770(8) .
S4 C70 1.633(10) .
S4 C69 1.744(7) .
O1 C40 1.345(14) .
O1 C41 1.470(14) .
O2 C43 1.188(16) .
O2 C42 1.373(16) .
O3 C45 1.392(18) .
O3 C44 1.456(16) .
O4 C47 1.401(11) .
O4 C46 1.407(12) .
O5 C49 1.364(9) .
O5 C48 1.460(10) .
O6 C54 1.331(14) .
O6 C59 1.428(10) .
O7 C60 1.493(15) .
O7 C61 1.601(16) .
O8 C62 1.231(18) .
O8 C63 1.360(16) .
O9 C64 1.448(13) .
O9 C65 1.481(13) .
O10 C66 1.401(10) .
O10 C67 1.449(10) .
C37 C69 1.346(11) .
C38 C39 1.345(15) .
C38 H38 0.9500 .
C39 C40 1.551(16) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.26(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42 0.9500 .
C43 C44 1.59(3) .
C43 H43 0.9500 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.439(16) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.444(14) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.380(11) .
C49 C58 1.444(11) .
C50 C51 1.352(11) .
C50 H50 0.9500 .
C51 C52 1.362(10) .
C51 H51 0.9500 .
C52 C53 1.384(11) .
C52 H52 0.9500 .
C53 C58 1.394(12) .
C53 C54 1.441(11) .
C54 C55 1.368(16) .
C55 C56 1.311(17) .
C55 H55 0.9500 .
C56 C57 1.397(14) .
C56 H56 0.9500 .
C57 C58 1.428(12) .
C57 H57 0.9500 .
C59 C60 1.334(17) .
C59 H59 0.9500 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.57(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62 0.9500 .
C63 C64 1.541(17) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64 0.9500 .
C65 C66 1.445(14) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.506(12) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C70 1.351(11) .
C70 H70 0.9500 .
P1 F5 1.490(6) .
P1 F4 1.534(6) .
P1 F6 1.547(6) .
P1 F1 1.567(6) .
P1 F2 1.571(6) .
P1 F3 1.621(7) .
P2 F11 1.506(6) .
P2 F12 1.551(5) .
P2 F8 1.556(5) .
P2 F10 1.578(5) .
P2 F9 1.579(5) .
P2 F7 1.599(4) .
P3 F15 1.478(11) .
P3 F18 1.524(8) .
P3 F13 1.532(8) .
P3 F16 1.564(10) .
P3 F14 1.616(12) .
P3 F17 1.637(11) .
P4 F23 1.490(6) .
P4 F22 1.534(6) .
P4 F24 1.547(6) .
P4 F19 1.567(6) .
P4 F20 1.571(6) .
P4 F21 1.621(7) .
P5 F29 1.490(6) .
P5 F28 1.534(6) .
P5 F30 1.547(6) .
P5 F25 1.567(6) .
P5 F26 1.571(6) .
P5 F27 1.621(7) .
P6 F31 1.412(12) .
P6 F31 1.412(12) 2_665
P6 F32 1.52(2) 2_665
P6 F32 1.52(2) .
P6 F33 1.573(14) .
P6 F33 1.573(14) 2_665
N1S C1S 1.099(13) .
C1S C2S 1.451(16) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.135(11) .
C3S C4S 1.340(14) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
N3S C5S 1.176(9) .
C5S C6S 1.440(12) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
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
C3 N1 N2 N3 156(12)
C6 C1 C2 C3 -2.4(10)
C36 C1 C2 C3 174.2(6)
N2 N1 C3 C4 -175.2(10)
N2 N1 C3 C2 0.1(14)
C1 C2 C3 C4 3.6(10)
C1 C2 C3 N1 -171.7(7)
N1 C3 C4 C5 172.3(7)
C2 C3 C4 C5 -2.8(10)
N1 C3 C4 C7 1.1(11)
C2 C3 C4 C7 -174.1(6)
C3 C4 C5 C6 0.7(10)
C7 C4 C5 C6 172.2(6)
C2 C1 C6 C5 0.3(10)
C36 C1 C6 C5 -176.1(6)
C4 C5 C6 C1 0.6(10)
C8 N4 C7 C4 85.1(8)
C12 N4 C7 C4 -86.7(8)
C3 C4 C7 N4 80.2(8)
C5 C4 C7 N4 -91.4(8)
C12 N4 C8 C9 2.3(9)
C7 N4 C8 C9 -169.3(6)
N4 C8 C9 C10 1.4(9)
C8 C9 C10 C11 -4.4(8)
C8 C9 C10 C13 172.6(5)
C9 C10 C11 C12 4.1(8)
C13 C10 C11 C12 -172.9(5)
C8 N4 C12 C11 -2.6(9)
C7 N4 C12 C11 169.1(5)
C10 C11 C12 N4 -0.7(9)
C11 C10 C13 C14 177.7(5)
C9 C10 C13 C14 0.9(7)
C11 C10 C13 C17 0.5(8)
C9 C10 C13 C17 -176.3(5)
C17 C13 C14 C15 2.5(7)
C10 C13 C14 C15 -174.8(5)
C16 N5 C15 C14 -0.6(8)
C18 N5 C15 C14 174.7(5)
C13 C14 C15 N5 -1.4(8)
C15 N5 C16 C17 1.5(9)
C18 N5 C16 C17 -173.8(6)
N5 C16 C17 C13 -0.3(9)
C14 C13 C17 C16 -1.7(8)
C10 C13 C17 C16 175.7(5)
C15 N5 C18 C19 -90.2(7)
C16 N5 C18 C19 85.1(8)
N5 C18 C19 C20 85.9(8)
N5 C18 C19 C24 -90.7(8)
C24 C19 C20 C21 3.6(11)
C18 C19 C20 C21 -172.9(6)
C19 C20 C21 C22 -0.5(10)
C20 C21 C22 C23 -2.9(12)
C20 C21 C22 C25 174.7(7)
C21 C22 C23 C24 3.2(14)
C25 C22 C23 C24 -174.2(8)
C20 C19 C24 C23 -3.3(11)
C18 C19 C24 C23 173.3(7)
C22 C23 C24 C19 -0.1(14)
C26 N6 C25 C22 87.9(12)
C30 N6 C25 C22 -83.5(10)
C23 C22 C25 N6 91.2(13)
C21 C22 C25 N6 -86.3(10)
C30 N6 C26 C27 1.8(14)
C25 N6 C26 C27 -169.5(6)
N6 C26 C27 C28 0.4(12)
C26 C27 C28 C29 -3.7(9)
C26 C27 C28 C31 173.6(6)
C27 C28 C29 C30 5.2(12)
C31 C28 C29 C30 -172.1(7)
C26 N6 C30 C29 -0.5(13)
C25 N6 C30 C29 170.4(7)
C28 C29 C30 N6 -3.2(14)
C29 C28 C31 C35 0.7(10)
C27 C28 C31 C35 -176.4(5)
C29 C28 C31 C32 176.0(7)
C27 C28 C31 C32 -1.1(9)
C35 C31 C32 C33 0.8(10)
C28 C31 C32 C33 -174.5(6)
C34 N7 C33 C32 -2.0(9)
C36 N7 C33 C32 170.6(6)
C31 C32 C33 N7 1.2(10)
C33 N7 C34 C35 0.8(9)
C36 N7 C34 C35 -172.2(5)
C32 C31 C35 C34 -2.1(8)
C28 C31 C35 C34 173.5(5)
N7 C34 C35 C31 1.3(8)
C33 N7 C36 C1 -88.7(8)
C34 N7 C36 C1 84.3(8)
C6 C1 C36 N7 93.5(8)
C2 C1 C36 N7 -83.1(8)
C38 S2 C37 C69 -171.6(7)
C38 S2 C37 S1 8.8(5)
C39 S1 C37 C69 171.3(7)
C39 S1 C37 S2 -9.0(5)
C37 S2 C38 C39 -4.8(10)
S2 C38 C39 C40 174.6(9)
S2 C38 C39 S1 -0.7(14)
C37 S1 C39 C38 5.6(10)
C37 S1 C39 C40 -170.0(10)
C41 O1 C40 C39 165.2(12)
C38 C39 C40 O1 -114.7(14)
S1 C39 C40 O1 60.5(17)
C40 O1 C41 C42 -173.7(18)
O1 C41 C42 O2 -61(2)
C43 O2 C42 C41 -89(2)
C42 O2 C43 C44 -126.3(17)
C45 O3 C44 C43 -166.3(15)
O2 C43 C44 O3 -88.9(17)
C44 O3 C45 C46 -174.9(15)
C47 O4 C46 C45 90.4(15)
O3 C45 C46 O4 66(2)
C46 O4 C47 C48 -160.0(10)
O4 C47 C48 O5 70.1(11)
C49 O5 C48 C47 -175.3(6)
C48 O5 C49 C50 -6.7(10)
C48 O5 C49 C58 174.8(5)
O5 C49 C50 C51 179.3(6)
C58 C49 C50 C51 -2.3(10)
C49 C50 C51 C52 2.2(11)
C50 C51 C52 C53 -0.5(10)
C51 C52 C53 C58 -1.1(10)
C51 C52 C53 C54 -178.1(6)
C59 O6 C54 C55 -1.3(13)
C59 O6 C54 C53 -177.8(6)
C52 C53 C54 O6 -4.1(10)
C58 C53 C54 O6 178.8(6)
C52 C53 C54 C55 179.1(7)
C58 C53 C54 C55 2.0(10)
O6 C54 C55 C56 -179.4(9)
C53 C54 C55 C56 -3.0(14)
C54 C55 C56 C57 2.9(17)
C55 C56 C57 C58 -1.7(13)
C52 C53 C58 C57 -178.1(6)
C54 C53 C58 C57 -1.0(10)
C52 C53 C58 C49 1.0(9)
C54 C53 C58 C49 178.1(5)
C56 C57 C58 C53 0.8(10)
C56 C57 C58 C49 -178.2(6)
O5 C49 C58 C53 179.3(6)
C50 C49 C58 C53 0.7(9)
O5 C49 C58 C57 -1.7(9)
C50 C49 C58 C57 179.7(6)
C54 O6 C59 C60 167.3(9)
O6 C59 C60 O7 65.7(11)
C61 O7 C60 C59 -148.5(11)
C60 O7 C61 C62 -143.8(11)
C63 O8 C62 C61 -142.4(11)
O7 C61 C62 O8 -102.3(14)
C62 O8 C63 C64 176.8(13)
C65 O9 C64 C63 -177.2(10)
O8 C63 C64 O9 76.7(14)
C64 O9 C65 C66 -178.0(9)
C67 O10 C66 C65 -159.1(9)
O9 C65 C66 O10 -72.0(11)
C66 O10 C67 C68 -171.3(8)
O10 C67 C68 C70 -116.0(9)
O10 C67 C68 S3 71.4(7)
C69 S3 C68 C70 2.8(6)
C69 S3 C68 C67 176.2(6)
S2 C37 C69 S4 -179.0(3)
S1 C37 C69 S4 0.6(8)
S2 C37 C69 S3 1.8(8)
S1 C37 C69 S3 -178.6(3)
C70 S4 C69 C37 -177.1(6)
C70 S4 C69 S3 2.2(4)
C68 S3 C69 C37 176.4(6)
C68 S3 C69 S4 -2.9(4)
C67 C68 C70 S4 -174.5(6)
S3 C68 C70 S4 -1.8(8)
C69 S4 C70 C68 -0.2(6)
