#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:46:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180195 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109180.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_7109180
loop_
_publ_author_name
'Chun-Ju Chuang'
'Ming-Liang Yen'
'Chien-Chen Lai'
'Yi-Hung Liu'
'Shie-Ming Penga'
'Sheng-Hsien Chiu'
_publ_section_title
;
 Observation of face-to-face host-guest associated states prior to
 threading of dialkylammonium ions into the DB24C8-like openings of a
 molecular cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              4199
_journal_paper_doi               10.1039/c2cc34669a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C84 H111 F12 N3 O18 P2'
_chemical_formula_weight         1740.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0161(3)
_cell_length_b                   15.12550(10)
_cell_length_c                   24.3838(3)
_cell_measurement_reflns_used    21649
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.9595
_cell_measurement_theta_min      3.2105
_cell_volume                     9026.1(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49844
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.461
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         16439
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.1497
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+48.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3483
_refine_ls_wR_factor_ref         0.3669
_reflns_number_gt                12992
_reflns_number_total             16439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34669a.txt
_cod_data_source_block           ic14788
_cod_original_cell_volume        9026.11(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.11114(16) 0.3083(3) 0.37069(18) 0.0414(9) Uani 1 1 d . . .
O2 O 0.1332(3) 0.1597(5) 0.4526(4) 0.097(2) Uani 1 1 d . . .
O3 O 0.1277(3) -0.0022(4) 0.3997(4) 0.112(2) Uani 1 1 d U . .
O4 O 0.1628(2) -0.1032(4) 0.3279(2) 0.0771(19) Uani 1 1 d . . .
O5 O 0.04352(16) 0.2832(3) 0.26209(18) 0.0390(9) Uani 1 1 d . . .
O6 O 0.00271(19) 0.1139(3) 0.2214(2) 0.0519(11) Uani 1 1 d . . .
O7 O 0.01289(18) -0.0259(3) 0.1410(2) 0.0515(11) Uani 1 1 d . . .
O8 O 0.10343(18) -0.1319(3) 0.2149(2) 0.0534(11) Uani 1 1 d . . .
O9 O 0.35903(18) 0.4397(3) 0.2387(3) 0.0615(13) Uani 1 1 d . . .
O10 O 0.4712(2) 0.3961(4) 0.2938(4) 0.099(3) Uani 1 1 d . . .
O11 O 0.49726(18) 0.2146(4) 0.3052(3) 0.0668(15) Uani 1 1 d . . .
O12 O 0.4310(2) 0.0627(4) 0.2456(3) 0.0694(15) Uani 1 1 d . . .
O13 O 0.28486(18) 0.4218(3) 0.1242(2) 0.0502(11) Uani 1 1 d . . .
O14 O 0.2849(2) 0.3127(4) 0.0262(2) 0.0691(15) Uani 1 1 d . . .
O15 O 0.3492(4) 0.1530(5) 0.0366(3) 0.115(3) Uani 1 1 d . . .
O16 O 0.3679(2) 0.0382(3) 0.1315(3) 0.0675(14) Uani 1 1 d . . .
O17 O 0.3728(2) 0.1864(4) 0.3549(3) 0.0787(18) Uani 1 1 d . . .
N1 N 0.1194(3) 0.0751(4) 0.2541(3) 0.0689(19) Uani 1 1 d . . .
H1A H 0.0833 0.0923 0.2377 0.083 Uiso 1 1 calc R . .
H1B H 0.1209 0.0189 0.2693 0.083 Uiso 1 1 calc R . .
N2 N 0.3439(2) 0.2343(4) 0.1421(2) 0.0480(13) Uani 1 1 d . . .
H2A H 0.3249 0.2731 0.1112 0.058 Uiso 1 1 calc R A 1
H2B H 0.3488 0.1829 0.1247 0.058 Uiso 1 1 calc R A 1
C1 C 0.1206(2) 0.3583(4) 0.3296(3) 0.0362(12) Uani 1 1 d . . .
C2 C 0.0826(2) 0.3453(3) 0.2691(3) 0.0336(11) Uani 1 1 d . . .
C3 C 0.0866(2) 0.3927(4) 0.2228(3) 0.0359(12) Uani 1 1 d . . .
H3A H 0.0603 0.3843 0.1823 0.043 Uiso 1 1 calc R . .
C4 C 0.1289(2) 0.4527(4) 0.2351(3) 0.0373(12) Uani 1 1 d . . .
C5 C 0.1381(2) 0.5094(4) 0.1890(3) 0.0438(14) Uani 1 1 d . . .
C6 C 0.1963(2) 0.4904(4) 0.1979(3) 0.0419(13) Uani 1 1 d . . .
C7 C 0.2120(3) 0.4644(4) 0.1527(3) 0.0439(14) Uani 1 1 d . . .
H7A H 0.1851 0.4574 0.1123 0.053 Uiso 1 1 calc R . .
C8 C 0.2663(3) 0.4488(4) 0.1663(3) 0.0447(14) Uani 1 1 d . . .
C9 C 0.3053(3) 0.4593(4) 0.2259(3) 0.0473(15) Uani 1 1 d . . .
C10 C 0.2900(2) 0.4857(4) 0.2716(3) 0.0455(14) Uani 1 1 d . . .
H10A H 0.3169 0.4928 0.3119 0.055 Uiso 1 1 calc R . .
C11 C 0.2353(2) 0.5014(4) 0.2574(3) 0.0435(14) Uani 1 1 d . . .
C12 C 0.2123(3) 0.5314(4) 0.3018(3) 0.0460(14) Uani 1 1 d . . .
C13 C 0.1676(2) 0.4648(4) 0.2950(3) 0.0388(13) Uani 1 1 d . . .
C14 C 0.1628(2) 0.4186(4) 0.3421(3) 0.0387(12) Uani 1 1 d . . .
H14A H 0.1885 0.4283 0.3827 0.046 Uiso 1 1 calc R . .
C15 C 0.1385(3) 0.6069(4) 0.2102(3) 0.0529(17) Uani 1 1 d . . .
H15A H 0.1464 0.6471 0.1828 0.063 Uiso 1 1 calc R . .
H15B H 0.1020 0.6221 0.2077 0.063 Uiso 1 1 calc R . .
C16 C 0.1812(3) 0.6201(4) 0.2747(4) 0.0541(17) Uani 1 1 d . . .
H16A H 0.1632 0.6415 0.3002 0.065 Uiso 1 1 calc R . .
H16B H 0.2078 0.6656 0.2753 0.065 Uiso 1 1 calc R . .
C17 C 0.0954(3) 0.4966(5) 0.1241(3) 0.0527(16) Uani 1 1 d . . .
H17A H 0.0961 0.4350 0.1119 0.079 Uiso 1 1 calc R . .
H17B H 0.1037 0.5358 0.0971 0.079 Uiso 1 1 calc R . .
H17C H 0.0591 0.5106 0.1216 0.079 Uiso 1 1 calc R . .
C18 C 0.2551(3) 0.5441(5) 0.3662(3) 0.0572(18) Uani 1 1 d . . .
H18A H 0.2737 0.4879 0.3819 0.086 Uiso 1 1 calc R . .
H18B H 0.2373 0.5644 0.3916 0.086 Uiso 1 1 calc R . .
H18C H 0.2818 0.5883 0.3667 0.086 Uiso 1 1 calc R . .
C19 C 0.1518(3) 0.3080(6) 0.4319(3) 0.0570(18) Uani 1 1 d . . .
H19A H 0.1574 0.3687 0.4487 0.068 Uiso 1 1 calc R . .
H19B H 0.1869 0.2859 0.4337 0.068 Uiso 1 1 calc R . .
C20 C 0.1319(4) 0.2492(7) 0.4671(4) 0.080(3) Uani 1 1 d . . .
H20A H 0.1548 0.2579 0.5108 0.096 Uiso 1 1 calc R . .
H20B H 0.0939 0.2657 0.4588 0.096 Uiso 1 1 calc R . .
C21 C 0.0854(4) 0.1232(8) 0.4199(5) 0.095(3) Uani 1 1 d . . .
H21A H 0.0723 0.1429 0.3773 0.113 Uiso 1 1 calc R . .
H21B H 0.0586 0.1429 0.4351 0.113 Uiso 1 1 calc R . .
C22 C 0.0888(5) 0.0297(7) 0.4222(6) 0.110(3) Uani 1 1 d U . .
H22A H 0.0523 0.0043 0.3975 0.132 Uiso 1 1 calc R . .
H22B H 0.1004 0.0098 0.4645 0.132 Uiso 1 1 calc R . .
C23 C 0.1429(5) -0.0877(6) 0.4117(6) 0.095(3) Uani 1 1 d U . .
H23A H 0.1103 -0.1258 0.3919 0.114 Uiso 1 1 calc R . .
H23B H 0.1575 -0.0976 0.4559 0.114 Uiso 1 1 calc R . .
C24 C 0.1842(4) -0.1137(6) 0.3910(4) 0.080(3) Uani 1 1 d . . .
H24A H 0.2172 -0.0766 0.4108 0.096 Uiso 1 1 calc R . .
H24B H 0.1947 -0.1762 0.4018 0.096 Uiso 1 1 calc R . .
C25 C 0.0035(2) 0.2685(4) 0.2017(3) 0.0446(14) Uani 1 1 d . . .
H25A H 0.0214 0.2551 0.1747 0.054 Uiso 1 1 calc R . .
H25B H -0.0196 0.3217 0.1862 0.054 Uiso 1 1 calc R . .
C26 C -0.0306(3) 0.1914(5) 0.2042(3) 0.0521(16) Uani 1 1 d . . .
H26A H -0.0457 0.2034 0.2340 0.063 Uiso 1 1 calc R . .
H26B H -0.0614 0.1825 0.1641 0.063 Uiso 1 1 calc R . .
C27 C -0.0292(3) 0.0343(5) 0.2022(3) 0.0575(18) Uani 1 1 d . . .
H27A H -0.0653 0.0433 0.2026 0.069 Uiso 1 1 calc R . .
H27B H -0.0104 -0.0145 0.2304 0.069 Uiso 1 1 calc R . .
C28 C -0.0365(3) 0.0105(5) 0.1392(3) 0.0532(16) Uani 1 1 d . . .
H28A H -0.0665 -0.0331 0.1214 0.064 Uiso 1 1 calc R . .
H28B H -0.0466 0.0640 0.1133 0.064 Uiso 1 1 calc R . .
C29 C 0.0122(3) -0.1195(4) 0.1414(3) 0.0505(16) Uani 1 1 d . . .
H29A H -0.0148 -0.1419 0.1019 0.061 Uiso 1 1 calc R . .
H29B H 0.0018 -0.1411 0.1734 0.061 Uiso 1 1 calc R . .
C30 C 0.0684(3) -0.1522(5) 0.1531(3) 0.0508(15) Uani 1 1 d . . .
H30A H 0.0677 -0.2168 0.1462 0.061 Uiso 1 1 calc R . .
H30B H 0.0816 -0.1226 0.1256 0.061 Uiso 1 1 calc R . .
C31 C 0.1903(3) -0.1347(4) 0.2951(3) 0.0500(15) Uani 1 1 d . . .
C32 C 0.2463(3) -0.1473(4) 0.3189(3) 0.0496(16) Uani 1 1 d . . .
H32A H 0.2680 -0.1399 0.3611 0.060 Uiso 1 1 calc R . .
C33 C 0.2702(3) -0.1708(4) 0.2810(3) 0.0479(15) Uani 1 1 d . . .
C34 C 0.3316(3) -0.1804(4) 0.2995(3) 0.0545(17) Uani 1 1 d . . .
C35 C 0.3442(3) -0.1195(4) 0.2573(3) 0.0513(16) Uani 1 1 d . . .
C36 C 0.3838(3) -0.0544(4) 0.2755(4) 0.0554(17) Uani 1 1 d . . .
H36A H 0.4058 -0.0450 0.3174 0.066 Uiso 1 1 calc R . .
C37 C 0.3914(3) -0.0029(5) 0.2330(4) 0.0554(18) Uani 1 1 d . . .
C38 C 0.3586(3) -0.0160(4) 0.1720(4) 0.0557(18) Uani 1 1 d . . .
C39 C 0.3183(3) -0.0816(4) 0.1527(3) 0.0505(15) Uani 1 1 d . . .
H39A H 0.2961 -0.0908 0.1108 0.061 Uiso 1 1 calc R . .
C40 C 0.3117(3) -0.1327(4) 0.1963(3) 0.0495(15) Uani 1 1 d . . .
C41 C 0.2695(3) -0.2073(4) 0.1823(3) 0.0530(16) Uani 1 1 d . . .
C42 C 0.2379(3) -0.1841(4) 0.2191(3) 0.0455(14) Uani 1 1 d . . .
C43 C 0.1816(3) -0.1746(4) 0.1955(3) 0.0450(14) Uani 1 1 d . . .
H43A H 0.1596 -0.1858 0.1539 0.054 Uiso 1 1 calc R . .
C44 C 0.1580(3) -0.1485(4) 0.2332(3) 0.0442(14) Uani 1 1 d . . .
C45 C 0.3395(3) -0.2766(5) 0.2798(4) 0.0624(19) Uani 1 1 d . . .
H45A H 0.3783 -0.2855 0.2880 0.075 Uiso 1 1 calc R . .
H45B H 0.3300 -0.3203 0.3040 0.075 Uiso 1 1 calc R . .
C46 C 0.3036(4) -0.2916(4) 0.2126(4) 0.064(2) Uani 1 1 d . . .
H46A H 0.2785 -0.3417 0.2078 0.076 Uiso 1 1 calc R . .
H46B H 0.3269 -0.3075 0.1919 0.076 Uiso 1 1 calc R . .
C47 C 0.3669(3) -0.1676(5) 0.3665(4) 0.066(2) Uani 1 1 d . . .
H47A H 0.3616 -0.1077 0.3783 0.099 Uiso 1 1 calc R . .
H47B H 0.4054 -0.1761 0.3748 0.099 Uiso 1 1 calc R . .
H47C H 0.3564 -0.2109 0.3896 0.099 Uiso 1 1 calc R . .
C48 C 0.2338(3) -0.2220(5) 0.1157(3) 0.0622(19) Uani 1 1 d . . .
H48A H 0.2131 -0.1681 0.0982 0.093 Uiso 1 1 calc R . .
H48B H 0.2084 -0.2707 0.1111 0.093 Uiso 1 1 calc R . .
H48C H 0.2567 -0.2369 0.0949 0.093 Uiso 1 1 calc R . .
C49 C 0.3995(4) 0.4977(6) 0.2725(7) 0.117(5) Uani 1 1 d . . .
H49A H 0.3965 0.5496 0.2465 0.141 Uiso 1 1 calc R . .
H49B H 0.3909 0.5187 0.3059 0.141 Uiso 1 1 calc R . .
C50 C 0.4523(4) 0.4730(5) 0.2972(6) 0.104(4) Uani 1 1 d . . .
H50A H 0.4711 0.5151 0.2814 0.125 Uiso 1 1 calc R . .
H50B H 0.4659 0.4858 0.3410 0.125 Uiso 1 1 calc R . .
C51 C 0.5200(3) 0.3659(6) 0.3153(7) 0.121(5) Uani 1 1 d . . .
H51A H 0.5369 0.3852 0.3582 0.145 Uiso 1 1 calc R . .
H51B H 0.5386 0.3998 0.2948 0.145 Uiso 1 1 calc R . .
C52 C 0.5365(3) 0.2804(6) 0.3160(6) 0.093(3) Uani 1 1 d . . .
H52A H 0.5670 0.2689 0.3561 0.112 Uiso 1 1 calc R . .
H52B H 0.5513 0.2745 0.2853 0.112 Uiso 1 1 calc R . .
C53 C 0.5149(3) 0.1298(6) 0.3108(6) 0.110(5) Uani 1 1 d . . .
H53A H 0.5473 0.1227 0.3500 0.132 Uiso 1 1 calc R . .
H53B H 0.5262 0.1162 0.2780 0.132 Uiso 1 1 calc R . .
C54 C 0.4714(3) 0.0661(6) 0.3080(5) 0.089(3) Uani 1 1 d . . .
H54A H 0.4874 0.0067 0.3215 0.107 Uiso 1 1 calc R . .
H54B H 0.4543 0.0862 0.3346 0.107 Uiso 1 1 calc R . .
C55 C 0.2462(3) 0.4303(6) 0.0609(3) 0.0631(19) Uani 1 1 d . . .
H55A H 0.2338 0.4924 0.0519 0.076 Uiso 1 1 calc R . .
H55B H 0.2138 0.3926 0.0526 0.076 Uiso 1 1 calc R . .
C56 C 0.2739(4) 0.4021(6) 0.0217(4) 0.072(2) Uani 1 1 d . . .
H56A H 0.2502 0.4170 -0.0210 0.086 Uiso 1 1 calc R . .
H56B H 0.3086 0.4352 0.0339 0.086 Uiso 1 1 calc R . .
C57 C 0.3033(4) 0.2793(7) -0.0180(3) 0.082(3) Uani 1 1 d . . .
H57A H 0.3393 0.3050 -0.0108 0.098 Uiso 1 1 calc R . .
H57B H 0.2768 0.2948 -0.0595 0.098 Uiso 1 1 calc R . .
C58 C 0.3077(4) 0.1795(7) -0.0099(6) 0.096(4) Uani 1 1 d . . .
H58A H 0.2743 0.1575 -0.0072 0.115 Uiso 1 1 calc R . .
H58B H 0.3089 0.1528 -0.0464 0.115 Uiso 1 1 calc R . .
C59 C 0.3658(8) 0.0679(7) 0.0358(7) 0.143(6) Uani 1 1 d . . .
H59A H 0.4062 0.0654 0.0543 0.172 Uiso 1 1 calc R . .
H59B H 0.3523 0.0473 -0.0066 0.172 Uiso 1 1 calc R . .
C60 C 0.3452(6) 0.0101(7) 0.0689(5) 0.112(5) Uani 1 1 d . . .
H60A H 0.3048 0.0131 0.0513 0.135 Uiso 1 1 calc R . .
H60B H 0.3559 -0.0518 0.0663 0.135 Uiso 1 1 calc R . .
C61 C 0.3938(4) 0.2710(6) 0.3521(5) 0.078(2) Uani 1 1 d . . .
H61A H 0.4328 0.2660 0.3615 0.118 Uiso 1 1 calc R . .
H61B H 0.3892 0.3101 0.3816 0.118 Uiso 1 1 calc R . .
H61C H 0.3741 0.2954 0.3113 0.118 Uiso 1 1 calc R . .
C62 C 0.3187(3) 0.1798(5) 0.3419(4) 0.0577(18) Uani 1 1 d . . .
C63 C 0.3009(3) 0.0957(5) 0.3485(5) 0.074(3) Uani 1 1 d . . .
H63A H 0.3259 0.0477 0.3608 0.089 Uiso 1 1 calc R . .
C64 C 0.2474(3) 0.0822(5) 0.3373(4) 0.064(2) Uani 1 1 d . . .
H64A H 0.2361 0.0250 0.3432 0.077 Uiso 1 1 calc R . .
C65 C 0.2093(3) 0.1497(4) 0.3175(3) 0.0483(15) Uani 1 1 d . . .
C66 C 0.2275(3) 0.2324(4) 0.3106(3) 0.0471(15) Uani 1 1 d . . .
H66A H 0.2023 0.2801 0.2973 0.057 Uiso 1 1 calc R . .
C67 C 0.2815(3) 0.2475(4) 0.3227(3) 0.0516(16) Uani 1 1 d . . .
H67A H 0.2930 0.3050 0.3176 0.062 Uiso 1 1 calc R . .
C68 C 0.1504(3) 0.1350(5) 0.3057(3) 0.0537(17) Uani 1 1 d . . .
H68A H 0.1493 0.1103 0.3428 0.064 Uiso 1 1 calc R . .
H68B H 0.1316 0.1930 0.2978 0.064 Uiso 1 1 calc R . .
C69 C 0.1374(4) 0.0702(7) 0.2042(5) 0.085(3) Uani 1 1 d . . .
H69A H 0.1774 0.0614 0.2210 0.102 Uiso 1 1 calc R . .
H69B H 0.1192 0.0202 0.1769 0.102 Uiso 1 1 calc R . .
C70 C 0.1227(4) 0.1506(7) 0.1724(4) 0.090(3) Uani 1 1 d . . .
H70A H 0.1318 0.2011 0.2009 0.108 Uiso 1 1 calc R . .
H70B H 0.0831 0.1520 0.1458 0.108 Uiso 1 1 calc R . .
C71 C 0.1597(4) 0.1550(10) 0.1310(5) 0.118(5) Uani 1 1 d . . .
H71A H 0.1579 0.0970 0.1115 0.142 Uiso 1 1 calc R . .
H71B H 0.1435 0.1998 0.0986 0.142 Uiso 1 1 calc R . .
C72 C 0.2185(4) 0.1782(9) 0.1696(4) 0.096(4) Uani 1 1 d . B .
H72A H 0.2346 0.1326 0.2014 0.115 Uiso 1 1 calc R . .
H72B H 0.2199 0.2353 0.1900 0.115 Uiso 1 1 calc R . .
C73 C 0.2538(3) 0.1854(7) 0.1336(4) 0.076(3) Uani 1 1 d . . .
H73A H 0.2553 0.1274 0.1156 0.091 Uiso 1 1 calc R B .
H73B H 0.2373 0.2289 0.1004 0.091 Uiso 1 1 calc R . .
C74 C 0.3101(3) 0.2142(5) 0.1756(3) 0.0513(16) Uani 1 1 d . B .
H74A H 0.3079 0.2675 0.1979 0.062 Uiso 1 1 calc R . .
H74B H 0.3280 0.1668 0.2055 0.062 Uiso 1 1 calc R . .
C75 C 0.3988(3) 0.2731(5) 0.1802(3) 0.0541(17) Uani 0.656(14) 1 d P B 1
O18 O 0.5015(4) 0.3020(7) 0.0237(5) 0.081(3) Uani 0.656(14) 1 d P B 1
C76 C 0.4282(6) 0.2875(8) 0.1421(6) 0.053(5) Uani 0.656(14) 1 d PG B 1
C77 C 0.4575(6) 0.2168(7) 0.1344(6) 0.069(4) Uani 0.656(14) 1 d PG B 1
H77A H 0.4605 0.1632 0.1559 0.082 Uiso 0.656(14) 1 calc PR B 1
C78 C 0.4826(4) 0.2245(8) 0.0952(6) 0.077(4) Uani 0.656(14) 1 d PG B 1
H78A H 0.5026 0.1763 0.0899 0.092 Uiso 0.656(14) 1 calc PR B 1
C79 C 0.4782(4) 0.3029(10) 0.0637(5) 0.060(5) Uani 0.656(14) 1 d PG B 1
C80 C 0.4489(4) 0.3736(8) 0.0714(5) 0.066(5) Uani 0.656(14) 1 d PG B 1
H80A H 0.4460 0.4271 0.0499 0.079 Uiso 0.656(14) 1 calc PR B 1
C81 C 0.4239(5) 0.3658(6) 0.1107(5) 0.058(4) Uani 0.656(14) 1 d PG B 1
H81A H 0.4038 0.4141 0.1159 0.069 Uiso 0.656(14) 1 calc PR B 1
C82 C 0.5014(5) 0.3700(11) -0.0098(6) 0.114(4) Uani 0.656(14) 1 d P B 1
H82A H 0.5215 0.3548 -0.0338 0.171 Uiso 0.656(14) 1 calc PR B 1
H82B H 0.5191 0.4205 0.0164 0.171 Uiso 0.656(14) 1 calc PR B 1
H82C H 0.4637 0.3855 -0.0369 0.171 Uiso 0.656(14) 1 calc PR B 1
C75' C 0.3988(3) 0.2731(5) 0.1802(3) 0.0541(17) Uani 0.344(14) 1 d P B 2
O18' O 0.4827(8) 0.4080(14) 0.0194(10) 0.090(7) Uani 0.344(14) 1 d P B 2
C76' C 0.4268(11) 0.3074(13) 0.1405(11) 0.048(9) Uani 0.344(14) 1 d PG B 2
C77' C 0.4155(10) 0.3941(12) 0.1201(11) 0.061(7) Uani 0.344(14) 1 d PG B 2
H77B H 0.3942 0.4306 0.1336 0.073 Uiso 0.344(14) 1 calc PR B 2
C78' C 0.4351(7) 0.4274(11) 0.0800(9) 0.066(7) Uani 0.344(14) 1 d PG B 2
H78B H 0.4273 0.4867 0.0661 0.079 Uiso 0.344(14) 1 calc PR B 2
C79' C 0.4662(9) 0.3740(15) 0.0603(10) 0.058(8) Uani 0.344(14) 1 d PG B 2
C80' C 0.4776(8) 0.2872(14) 0.0806(10) 0.061(10) Uani 0.344(14) 1 d PG B 2
H80B H 0.4988 0.2507 0.0671 0.073 Uiso 0.344(14) 1 calc PR B 2
C81' C 0.4579(8) 0.2540(11) 0.1207(10) 0.050(6) Uani 0.344(14) 1 d PG B 2
H81B H 0.4657 0.1947 0.1346 0.060 Uiso 0.344(14) 1 calc PR B 2
C82' C 0.5014(5) 0.3700(11) -0.0098(6) 0.114(4) Uani 0.344(14) 1 d P B 2
H82D H 0.5087 0.4121 -0.0361 0.171 Uiso 0.344(14) 1 calc PR B 2
H82E H 0.4755 0.3251 -0.0346 0.171 Uiso 0.344(14) 1 calc PR B 2
H82F H 0.5356 0.3414 0.0172 0.171 Uiso 0.344(14) 1 calc PR B 2
P1 P 0.33026(13) 0.6733(3) 0.02323(15) 0.1021(10) Uani 1 1 d D . .
F1 F 0.2710(3) 0.6571(6) 0.0189(4) 0.141(3) Uani 1 1 d D . .
F2 F 0.3883(3) 0.6892(7) 0.0286(4) 0.170(4) Uani 1 1 d D . .
F3 F 0.3227(4) 0.5952(5) -0.0206(4) 0.140(3) Uani 1 1 d D . .
F4 F 0.3534(4) 0.6087(8) 0.0789(4) 0.178(4) Uani 1 1 d D . .
F5 F 0.3369(4) 0.7539(7) 0.0652(5) 0.181(4) Uani 1 1 d D . .
F6 F 0.3057(4) 0.7366(6) -0.0321(4) 0.149(3) Uani 1 1 d D . .
P2 P 0.03171(14) 0.77146(19) 0.48386(11) 0.0627(8) Uani 0.713(4) 1 d PDU C 1
F7 F 0.0759(4) 0.7048(8) 0.5299(4) 0.137(3) Uani 0.713(4) 1 d PDU C 1
F8 F -0.0027(6) 0.8298(8) 0.4364(5) 0.183(4) Uani 0.713(4) 1 d PDU C 1
F9 F 0.0212(5) 0.8237(9) 0.5311(5) 0.158(4) Uani 0.713(4) 1 d PDU C 1
F10 F 0.0861(5) 0.8227(9) 0.5098(6) 0.175(4) Uani 0.713(4) 1 d PDU C 1
F11 F 0.0334(5) 0.7090(8) 0.4390(4) 0.178(4) Uani 0.713(4) 1 d PDU C 1
F12 F -0.0061(5) 0.7167(9) 0.5026(6) 0.180(4) Uani 0.713(4) 1 d PDU C 1
P2' P 0.4343(4) 0.9384(6) 0.9644(4) 0.080(2) Uani 0.287(4) 1 d PDU C 2
F7' F 0.3882(8) 0.9358(16) 0.9872(10) 0.138(6) Uani 0.287(4) 1 d PDU C 2
F8' F 0.4777(8) 0.9459(15) 0.9416(9) 0.121(5) Uani 0.287(4) 1 d PDU . 2
F9' F 0.4558(9) 0.8642(11) 1.0090(8) 0.110(5) Uani 0.287(4) 1 d PDU C 2
F10' F 0.4642(9) 1.0055(13) 1.0171(8) 0.120(5) Uani 0.287(4) 1 d PDU . 2
F11' F 0.4031(8) 1.0073(12) 0.9216(8) 0.109(5) Uani 0.287(4) 1 d PDU C 2
F12' F 0.4021(9) 0.8761(14) 0.9157(9) 0.134(6) Uani 0.287(4) 1 d PDU C 2
N5 N 0.1983(9) 0.9881(9) 1.0004(7) 0.234(11) Uani 1 1 d . . .
C83 C 0.1867(5) 0.9184(9) 0.9821(5) 0.098(3) Uani 1 1 d . . .
C84 C 0.1714(7) 0.8360(9) 0.9615(6) 0.130(5) Uani 1 1 d . . .
H84A H 0.1465 0.8382 0.9183 0.196 Uiso 1 1 calc R . .
H84B H 0.1529 0.8084 0.9840 0.196 Uiso 1 1 calc R . .
H84C H 0.2038 0.8012 0.9670 0.196 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'
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_3
C1 O1 C19 117.9(5) .
C21 O2 C20 115.6(7) .
C23 O3 C22 115.9(7) .
C31 O4 C24 121.3(6) .
C2 O5 C25 116.3(4) .
C26 O6 C27 112.1(5) .
C29 O7 C28 111.8(5) .
C44 O8 C30 116.3(5) .
C49 O9 C9 119.5(6) .
C51 O10 C50 131.6(8) .
C53 O11 C52 116.7(6) .
C37 O12 C54 115.1(7) .
C8 O13 C55 116.0(5) .
C56 O14 C57 114.3(6) .
C58 O15 C59 117.0(11) .
C38 O16 C60 116.9(6) .
C62 O17 C61 117.9(7) .
C68 N1 C69 117.3(6) .
C68 N1 H1A 108.0 .
C69 N1 H1A 108.0 .
C68 N1 H1B 108.0 .
C69 N1 H1B 108.0 .
H1A N1 H1B 107.2 .
C74 N2 C75 114.5(5) .
C74 N2 H2A 108.6 .
C75 N2 H2A 108.6 .
C74 N2 H2B 108.6 .
C75 N2 H2B 108.6 .
H2A N2 H2B 107.6 .
O1 C1 C14 126.5(5) .
O1 C1 C2 114.2(5) .
C14 C1 C2 119.3(5) .
O5 C2 C3 125.3(5) .
O5 C2 C1 114.2(5) .
C3 C2 C1 120.5(5) .
C2 C3 C4 120.3(5) .
C2 C3 H3A 119.8 .
C4 C3 H3A 119.8 .
C3 C4 C13 119.5(5) .
C3 C4 C5 126.0(6) .
C13 C4 C5 114.5(5) .
C4 C5 C6 105.7(5) .
C4 C5 C17 114.1(5) .
C6 C5 C17 114.0(6) .
C4 C5 C15 105.7(5) .
C6 C5 C15 105.5(5) .
C17 C5 C15 111.1(5) .
C7 C6 C11 120.4(6) .
C7 C6 C5 125.6(6) .
C11 C6 C5 114.0(6) .
C8 C7 C6 120.4(6) .
C8 C7 H7A 119.8 .
C6 C7 H7A 119.8 .
C7 C8 O13 123.8(6) .
C7 C8 C9 119.2(6) .
O13 C8 C9 117.0(5) .
O9 C9 C8 118.0(6) .
O9 C9 C10 121.2(6) .
C8 C9 C10 120.8(6) .
C11 C10 C9 119.6(6) .
C11 C10 H10A 120.2 .
C9 C10 H10A 120.2 .
C10 C11 C6 119.6(6) .
C10 C11 C12 125.8(6) .
C6 C11 C12 114.6(5) .
C18 C12 C11 114.3(5) .
C18 C12 C13 114.6(6) .
C11 C12 C13 105.6(5) .
C18 C12 C16 111.2(5) .
C11 C12 C16 105.2(5) .
C13 C12 C16 105.0(5) .
C14 C13 C4 120.3(5) .
C14 C13 C12 125.8(6) .
C4 C13 C12 113.9(5) .
C1 C14 C13 120.0(5) .
C1 C14 H14A 120.0 .
C13 C14 H14A 120.0 .
C16 C15 C5 111.3(5) .
C16 C15 H15A 109.4 .
C5 C15 H15A 109.4 .
C16 C15 H15B 109.4 .
C5 C15 H15B 109.4 .
H15A C15 H15B 108.0 .
C15 C16 C12 111.0(5) .
C15 C16 H16A 109.4 .
C12 C16 H16A 109.4 .
C15 C16 H16B 109.4 .
C12 C16 H16B 109.4 .
H16A C16 H16B 108.0 .
C5 C17 H17A 109.5 .
C5 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C5 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C12 C18 H18A 109.5 .
C12 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C12 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
O1 C19 C20 107.4(6) .
O1 C19 H19A 110.2 .
C20 C19 H19A 110.2 .
O1 C19 H19B 110.2 .
C20 C19 H19B 110.2 .
H19A C19 H19B 108.5 .
O2 C20 C19 112.2(7) .
O2 C20 H20A 109.2 .
C19 C20 H20A 109.2 .
O2 C20 H20B 109.2 .
C19 C20 H20B 109.2 .
H20A C20 H20B 107.9 .
O2 C21 C22 111.3(11) .
O2 C21 H21A 109.4 .
C22 C21 H21A 109.4 .
O2 C21 H21B 109.4 .
C22 C21 H21B 109.4 .
H21A C21 H21B 108.0 .
C21 C22 O3 111.1(8) .
C21 C22 H22A 109.4 .
O3 C22 H22A 109.4 .
C21 C22 H22B 109.4 .
O3 C22 H22B 109.4 .
H22A C22 H22B 108.0 .
O3 C23 C24 112.9(7) .
O3 C23 H23A 109.0 .
C24 C23 H23A 109.0 .
O3 C23 H23B 109.0 .
C24 C23 H23B 109.0 .
H23A C23 H23B 107.8 .
O4 C24 C23 109.1(9) .
O4 C24 H24A 109.9 .
C23 C24 H24A 109.9 .
O4 C24 H24B 109.8 .
C23 C24 H24B 109.8 .
H24A C24 H24B 108.3 .
O5 C25 C26 106.8(5) .
O5 C25 H25A 110.4 .
C26 C25 H25A 110.4 .
O5 C25 H25B 110.4 .
C26 C25 H25B 110.4 .
H25A C25 H25B 108.6 .
O6 C26 C25 109.2(5) .
O6 C26 H26A 109.8 .
C25 C26 H26A 109.8 .
O6 C26 H26B 109.8 .
C25 C26 H26B 109.8 .
H26A C26 H26B 108.3 .
O6 C27 C28 109.5(5) .
O6 C27 H27A 109.8 .
C28 C27 H27A 109.8 .
O6 C27 H27B 109.8 .
C28 C27 H27B 109.8 .
H27A C27 H27B 108.2 .
O7 C28 C27 110.1(6) .
O7 C28 H28A 109.6 .
C27 C28 H28A 109.6 .
O7 C28 H28B 109.6 .
C27 C28 H28B 109.6 .
H28A C28 H28B 108.2 .
O7 C29 C30 108.4(5) .
O7 C29 H29A 110.0 .
C30 C29 H29A 110.0 .
O7 C29 H29B 110.0 .
C30 C29 H29B 110.0 .
H29A C29 H29B 108.4 .
O8 C30 C29 107.1(5) .
O8 C30 H30A 110.3 .
C29 C30 H30A 110.3 .
O8 C30 H30B 110.3 .
C29 C30 H30B 110.3 .
H30A C30 H30B 108.5 .
C32 C31 O4 124.3(6) .
C32 C31 C44 120.1(6) .
O4 C31 C44 115.5(6) .
C33 C32 C31 119.5(6) .
C33 C32 H32A 120.2 .
C31 C32 H32A 120.2 .
C32 C33 C42 120.3(6) .
C32 C33 C34 125.7(6) .
C42 C33 C34 113.9(6) .
C47 C34 C35 115.7(7) .
C47 C34 C33 114.4(6) .
C35 C34 C33 105.5(5) .
C47 C34 C45 110.0(6) .
C35 C34 C45 104.9(6) .
C33 C34 C45 105.5(6) .
C36 C35 C40 119.9(7) .
C36 C35 C34 125.4(7) .
C40 C35 C34 114.7(6) .
C37 C36 C35 120.2(7) .
C37 C36 H36A 119.9 .
C35 C36 H36A 119.9 .
C36 C37 C38 119.6(7) .
C36 C37 O12 125.4(7) .
C38 C37 O12 115.0(7) .
O16 C38 C37 116.9(7) .
O16 C38 C39 122.1(7) .
C37 C38 C39 121.1(7) .
C40 C39 C38 118.2(7) .
C40 C39 H39A 120.9 .
C38 C39 H39A 120.9 .
C35 C40 C39 121.0(7) .
C35 C40 C41 114.7(6) .
C39 C40 C41 124.3(7) .
C48 C41 C42 113.8(6) .
C48 C41 C40 115.1(6) .
C42 C41 C40 104.4(5) .
C48 C41 C46 111.5(6) .
C42 C41 C46 105.9(6) .
C40 C41 C46 105.2(6) .
C43 C42 C33 120.3(6) .
C43 C42 C41 124.8(6) .
C33 C42 C41 114.9(6) .
C44 C43 C42 119.2(6) .
C44 C43 H43A 120.4 .
C42 C43 H43A 120.4 .
O8 C44 C43 125.0(6) .
O8 C44 C31 114.6(6) .
C43 C44 C31 120.5(6) .
C46 C45 C34 111.0(6) .
C46 C45 H45A 109.4 .
C34 C45 H45A 109.4 .
C46 C45 H45B 109.4 .
C34 C45 H45B 109.4 .
H45A C45 H45B 108.0 .
C45 C46 C41 111.4(6) .
C45 C46 H46A 109.3 .
C41 C46 H46A 109.3 .
C45 C46 H46B 109.4 .
C41 C46 H46B 109.3 .
H46A C46 H46B 108.0 .
C34 C47 H47A 109.5 .
C34 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C34 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C41 C48 H48A 109.5 .
C41 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C41 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 O9 121.1(8) .
C50 C49 H49A 107.1 .
O9 C49 H49A 107.1 .
C50 C49 H49B 107.1 .
O9 C49 H49B 107.1 .
H49A C49 H49B 106.8 .
O10 C50 C49 126.7(8) .
O10 C50 H50A 105.7 .
C49 C50 H50A 105.6 .
O10 C50 H50B 105.6 .
C49 C50 H50B 105.6 .
H50A C50 H50B 106.1 .
O10 C51 C52 128.1(8) .
O10 C51 H51A 105.3 .
C52 C51 H51A 105.3 .
O10 C51 H51B 105.3 .
C52 C51 H51B 105.3 .
H51A C51 H51B 106.0 .
C51 C52 O11 117.1(7) .
C51 C52 H52A 108.0 .
O11 C52 H52A 108.0 .
C51 C52 H52B 108.0 .
O11 C52 H52B 108.0 .
H52A C52 H52B 107.3 .
O11 C53 C54 111.6(7) .
O11 C53 H53A 109.3 .
C54 C53 H53A 109.3 .
O11 C53 H53B 109.3 .
C54 C53 H53B 109.3 .
H53A C53 H53B 108.0 .
O12 C54 C53 107.4(9) .
O12 C54 H54A 110.2 .
C53 C54 H54A 110.2 .
O12 C54 H54B 110.2 .
C53 C54 H54B 110.2 .
H54A C54 H54B 108.5 .
O13 C55 C56 108.7(6) .
O13 C55 H55A 109.9 .
C56 C55 H55A 109.9 .
O13 C55 H55B 109.9 .
C56 C55 H55B 109.9 .
H55A C55 H55B 108.3 .
O14 C56 C55 112.1(7) .
O14 C56 H56A 109.2 .
C55 C56 H56A 109.2 .
O14 C56 H56B 109.2 .
C55 C56 H56B 109.2 .
H56A C56 H56B 107.9 .
O14 C57 C58 106.3(8) .
O14 C57 H57A 110.5 .
C58 C57 H57A 110.5 .
O14 C57 H57B 110.5 .
C58 C57 H57B 110.5 .
H57A C57 H57B 108.7 .
O15 C58 C57 114.7(9) .
O15 C58 H58A 108.6 .
C57 C58 H58A 108.6 .
O15 C58 H58B 108.6 .
C57 C58 H58B 108.6 .
H58A C58 H58B 107.6 .
O15 C59 C60 110.9(11) .
O15 C59 H59A 109.5 .
C60 C59 H59A 109.5 .
O15 C59 H59B 109.5 .
C60 C59 H59B 109.5 .
H59A C59 H59B 108.1 .
O16 C60 C59 108.5(9) .
O16 C60 H60A 110.0 .
C59 C60 H60A 110.0 .
O16 C60 H60B 110.0 .
C59 C60 H60B 110.0 .
H60A C60 H60B 108.4 .
O17 C61 H61A 109.5 .
O17 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
O17 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
O17 C62 C67 125.8(6) .
O17 C62 C63 115.4(7) .
C67 C62 C63 118.8(7) .
C64 C63 C62 120.0(7) .
C64 C63 H63A 120.0 .
C62 C63 H63A 120.0 .
C63 C64 C65 121.8(7) .
C63 C64 H64A 119.1 .
C65 C64 H64A 119.1 .
C66 C65 C64 117.4(6) .
C66 C65 C68 120.7(6) .
C64 C65 C68 121.8(6) .
C67 C66 C65 121.5(6) .
C67 C66 H66A 119.2 .
C65 C66 H66A 119.2 .
C62 C67 C66 120.4(6) .
C62 C67 H67A 119.8 .
C66 C67 H67A 119.8 .
N1 C68 C65 114.9(6) .
N1 C68 H68A 108.5 .
C65 C68 H68A 108.5 .
N1 C68 H68B 108.5 .
C65 C68 H68B 108.5 .
H68A C68 H68B 107.5 .
C70 C69 N1 107.1(9) .
C70 C69 H69A 110.3 .
N1 C69 H69A 110.3 .
C70 C69 H69B 110.3 .
N1 C69 H69B 110.3 .
H69A C69 H69B 108.5 .
C69 C70 C71 105.3(9) .
C69 C70 H70A 110.7 .
C71 C70 H70A 110.7 .
C69 C70 H70B 110.7 .
C71 C70 H70B 110.7 .
H70A C70 H70B 108.8 .
C72 C71 C70 111.6(8) .
C72 C71 H71A 109.3 .
C70 C71 H71A 109.3 .
C72 C71 H71B 109.3 .
C70 C71 H71B 109.3 .
H71A C71 H71B 108.0 .
C71 C72 C73 113.7(8) .
C71 C72 H72A 108.8 .
C73 C72 H72A 108.8 .
C71 C72 H72B 108.8 .
C73 C72 H72B 108.8 .
H72A C72 H72B 107.7 .
C74 C73 C72 109.0(7) .
C74 C73 H73A 109.9 .
C72 C73 H73A 109.9 .
C74 C73 H73B 109.9 .
C72 C73 H73B 109.9 .
H73A C73 H73B 108.3 .
N2 C74 C73 111.5(5) .
N2 C74 H74A 109.3 .
C73 C74 H74A 109.3 .
N2 C74 H74B 109.3 .
C73 C74 H74B 109.3 .
H74A C74 H74B 108.0 .
C76 C75 N2 108.9(8) .
C82 O18 C79 123.9(12) .
C77 C76 C81 120.0 .
C77 C76 C75 117.6(8) .
C81 C76 C75 122.2(8) .
C78 C77 C76 120.0 .
C78 C77 H77A 120.0 .
C76 C77 H77A 120.0 .
C77 C78 C79 120.0 .
C77 C78 H78A 120.0 .
C79 C78 H78A 120.0 .
O18 C79 C78 115.5(10) .
O18 C79 C80 124.4(10) .
C78 C79 C80 120.0 .
C81 C80 C79 120.0 .
C81 C80 H80A 120.0 .
C79 C80 H80A 120.0 .
C80 C81 C76 120.0 .
C80 C81 H81A 120.0 .
C76 C81 H81A 120.0 .
O18 C82 H82A 109.5 .
O18 C82 H82B 109.5 .
H82A C82 H82B 109.5 .
O18 C82 H82C 109.5 .
H82A C82 H82C 109.5 .
H82B C82 H82C 109.5 .
C77' C76' C81' 120.0 .
C78' C77' C76' 120.0 .
C78' C77' H77B 120.0 .
C76' C77' H77B 120.0 .
C77' C78' C79' 120.0 .
C77' C78' H78B 120.0 .
C79' C78' H78B 120.0 .
O18' C79' C80' 122.0(17) .
O18' C79' C78' 118.0(17) .
C80' C79' C78' 120.0 .
C81' C80' C79' 120.0 .
C81' C80' H80B 120.0 .
C79' C80' H80B 120.0 .
C80' C81' C76' 120.0 .
C80' C81' H81B 120.0 .
C76' C81' H81B 120.0 .
F2 P1 F3 90.6(5) .
F2 P1 F5 89.5(5) .
F3 P1 F5 177.9(6) .
F2 P1 F6 91.3(5) .
F3 P1 F6 89.3(5) .
F5 P1 F6 88.6(6) .
F2 P1 F4 90.3(6) .
F3 P1 F4 90.6(6) .
F5 P1 F4 91.5(6) .
F6 P1 F4 178.3(6) .
F2 P1 F1 179.1(5) .
F3 P1 F1 90.1(5) .
F5 P1 F1 89.9(5) .
F6 P1 F1 89.4(5) .
F4 P1 F1 89.0(5) .
F8 P2 F11 90.5(6) .
F8 P2 F9 91.5(7) .
F11 P2 F9 168.2(9) .
F8 P2 F12 106.7(9) .
F11 P2 F12 96.2(8) .
F9 P2 F12 72.1(7) .
F8 P2 F10 101.6(8) .
F11 P2 F10 107.9(8) .
F9 P2 F10 83.1(7) .
F12 P2 F10 142.4(8) .
F8 P2 F7 170.2(7) .
F11 P2 F7 82.4(5) .
F9 P2 F7 96.8(6) .
F12 P2 F7 81.0(6) .
F10 P2 F7 74.4(6) .
F11' P2' F12' 85.1(12) .
F11' P2' F9' 168.6(13) .
F12' P2' F9' 91.2(12) .
F11' P2' F8' 89.2(11) .
F12' P2' F8' 92.1(12) .
F9' P2' F8' 101.7(12) .
F11' P2' F7' 88.1(11) .
F12' P2' F7' 89.0(12) .
F9' P2' F7' 81.1(11) .
F8' P2' F7' 177.0(14) .
F11' P2' F10' 93.7(12) .
F12' P2' F10' 175.4(14) .
F9' P2' F10' 89.1(11) .
F8' P2' F10' 92.4(12) .
F7' P2' F10' 86.4(11) .
P2' F8' F10' 120.1(16) 3_677
P2' F10' F8' 145.5(18) 3_677
N5 C83 C84 178(2) .
C83 C84 H84A 109.5 .
C83 C84 H84B 109.5 .
H84A C84 H84B 109.5 .
C83 C84 H84C 109.5 .
H84A C84 H84C 109.5 .
H84B C84 H84C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.365(7) .
O1 C19 1.429(7) .
O2 C21 1.319(12) .
O2 C20 1.404(13) .
O3 C23 1.350(10) .
O3 C22 1.459(10) .
O4 C31 1.387(8) .
O4 C24 1.403(10) .
O5 C2 1.368(7) .
O5 C25 1.427(7) .
O6 C26 1.429(8) .
O6 C27 1.438(8) .
O7 C29 1.417(8) .
O7 C28 1.428(8) .
O8 C44 1.371(8) .
O8 C30 1.433(7) .
O9 C49 1.372(10) .
O9 C9 1.380(7) .
O10 C51 1.279(10) .
O10 C50 1.289(11) .
O11 C53 1.355(10) .
O11 C52 1.395(10) .
O12 C37 1.393(8) .
O12 C54 1.450(11) .
O13 C8 1.383(8) .
O13 C55 1.458(8) .
O14 C56 1.379(11) .
O14 C57 1.454(10) .
O15 C58 1.276(11) .
O15 C59 1.365(14) .
O16 C38 1.385(9) .
O16 C60 1.447(11) .
O17 C62 1.362(9) .
O17 C61 1.414(9) .
N1 C68 1.487(10) .
N1 C69 1.491(11) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
N2 C74 1.491(8) .
N2 C75 1.498(8) .
N2 H2A 0.9200 .
N2 H2B 0.9200 .
C1 C14 1.388(8) .
C1 C2 1.409(8) .
C2 C3 1.381(8) .
C3 C4 1.389(8) .
C3 H3A 0.9500 .
C4 C13 1.402(8) .
C4 C5 1.515(8) .
C5 C6 1.520(8) .
C5 C17 1.524(9) .
C5 C15 1.561(9) .
C6 C7 1.395(9) .
C6 C11 1.396(9) .
C7 C8 1.380(9) .
C7 H7A 0.9500 .
C8 C9 1.398(10) .
C9 C10 1.399(9) .
C10 C11 1.390(8) .
C10 H10A 0.9500 .
C11 C12 1.526(9) .
C12 C18 1.517(10) .
C12 C13 1.527(8) .
C12 C16 1.573(9) .
C13 C14 1.397(9) .
C14 H14A 0.9500 .
C15 C16 1.520(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.486(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.415(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.461(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.502(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.506(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.503(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.383(10) .
C31 C44 1.404(9) .
C32 C33 1.380(10) .
C32 H32A 0.9500 .
C33 C42 1.401(9) .
C33 C34 1.532(9) .
C34 C47 1.515(10) .
C34 C35 1.521(10) .
C34 C45 1.575(9) .
C35 C36 1.383(10) .
C35 C40 1.385(10) .
C36 C37 1.381(11) .
C36 H36A 0.9500 .
C37 C38 1.386(11) .
C38 C39 1.398(10) .
C39 C40 1.386(10) .
C39 H39A 0.9500 .
C40 C41 1.535(9) .
C41 C48 1.512(10) .
C41 C42 1.519(9) .
C41 C46 1.564(9) .
C42 C43 1.387(9) .
C43 C44 1.379(9) .
C43 H43A 0.9500 .
C45 C46 1.527(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.343(12) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.366(13) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.500(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.504(11) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.521(14) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.451(14) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C67 1.370(10) .
C62 C63 1.394(10) .
C63 C64 1.366(10) .
C63 H63A 0.9500 .
C64 C65 1.383(9) .
C64 H64A 0.9500 .
C65 C66 1.380(9) .
C65 C68 1.510(9) .
C66 C67 1.380(10) .
C66 H66A 0.9500 .
C67 H67A 0.9500 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.406(14) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.697(14) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.507(13) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.546(11) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.495(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.470(10) .
O18 C82 1.313(15) .
O18 C79 1.365(12) .
C76 C77 1.3900 .
C76 C81 1.3900 .
C77 C78 1.3900 .
C77 H77A 0.9500 .
C78 C79 1.3900 .
C78 H78A 0.9500 .
C79 C80 1.3900 .
C80 C81 1.3900 .
C80 H80A 0.9500 .
C81 H81A 0.9500 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O18' C79' 1.35(2) .
C76' C77' 1.3900 .
C76' C81' 1.3900 .
C77' C78' 1.3900 .
C77' H77B 0.9500 .
C78' C79' 1.3900 .
C78' H78B 0.9500 .
C79' C80' 1.3900 .
C80' C81' 1.3900 .
C80' H80B 0.9500 .
C81' H81B 0.9500 .
P1 F2 1.537(8) .
P1 F3 1.548(8) .
P1 F5 1.552(8) .
P1 F6 1.555(8) .
P1 F4 1.572(9) .
P1 F1 1.578(7) .
P2 F8 1.439(10) .
P2 F11 1.459(8) .
P2 F9 1.521(9) .
P2 F12 1.527(12) .
P2 F10 1.540(12) .
P2 F7 1.603(9) .
P2' F11' 1.462(14) .
P2' F12' 1.476(15) .
P2' F9' 1.499(14) .
P2' F8' 1.502(14) .
P2' F7' 1.564(15) .
P2' F10' 1.567(15) .
F8' F10' 1.64(3) 3_677
F10' F8' 1.64(3) 3_677
N5 C83 1.135(17) .
C83 C84 1.342(17) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
