#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:23:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180180 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107688.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_7107688
loop_
_publ_author_name
'Xuzhou Yan'
'Peifa Wei'
'Binyuan Xia'
'Feihe Huang'
'Qizhong Zhou'
_publ_section_title
;
 Pseudorotaxanes from self-assembly of two crown ether-based cryptands and
 a 1,2-bis(pyridinium) ethane derivative
;
_journal_name_full               Chem.Commun.
_journal_page_first              4968
_journal_paper_doi               10.1039/c2cc31374j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'2(C37 H45 N O14), C18 H22 N2 O4, 2(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C98 H124 F12 N4 O34 P2'
_chemical_formula_weight         2191.95
_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                99.5446(17)
_cell_angle_beta                 104.4477(18)
_cell_angle_gamma                108.5331(19)
_cell_formula_units_Z            2
_cell_length_a                   14.0344(3)
_cell_length_b                   18.4366(4)
_cell_length_c                   22.9640(5)
_cell_measurement_reflns_used    26638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0244
_cell_measurement_theta_min      2.6208
_cell_volume                     5257.5(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76330
_diffrn_reflns_theta_full        67.14
_diffrn_reflns_theta_max         67.14
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         18669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0921
_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)+(0.1409P)²+10.0538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2740
_reflns_number_gt                13924
_reflns_number_total             18669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31374j.txt
_cod_data_source_block           100914_xz_11
_cod_original_cell_volume        5257.53(19)
_cod_database_code               7107688
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
P1 P 0.73507(12) -0.28847(8) 0.09280(8) 0.0646(4) Uani 1 1 d . . .
P2 P 0.44755(13) -0.45024(13) 0.32015(7) 0.0790(5) Uani 1 1 d . . .
F1 F 0.6599(3) -0.2789(3) 0.1322(2) 0.1187(16) Uani 1 1 d . . .
F2 F 0.6669(5) -0.2819(5) 0.0343(3) 0.169(3) Uani 1 1 d . . .
F3 F 0.6643(11) -0.3741(3) 0.0716(5) 0.293(7) Uani 1 1 d . . .
F4 F 0.8027(6) -0.3091(8) 0.0586(4) 0.280(6) Uani 1 1 d . . .
F5 F 0.7905(10) -0.2014(4) 0.1152(4) 0.257(6) Uani 1 1 d . . .
F6 F 0.4497(3) -0.4835(3) 0.37979(17) 0.1003(13) Uani 1 1 d . . .
F7 F 0.4846(4) -0.5166(3) 0.2901(2) 0.1122(15) Uani 1 1 d . . .
F8 F 0.5685(4) -0.3992(3) 0.3526(2) 0.1279(18) Uani 1 1 d . . .
F9 F 0.4448(6) -0.4204(4) 0.2603(2) 0.149(2) Uani 1 1 d . . .
F10 F 0.4222(10) -0.3825(7) 0.3511(3) 0.298(7) Uani 1 1 d . . .
F11 F 0.8066(9) -0.2889(8) 0.1554(4) 0.283(7) Uani 1 1 d . . .
F12 F 0.3328(4) -0.5087(8) 0.2898(2) 0.292(7) Uani 1 1 d . . .
O1 O 0.49367(19) -0.19504(16) 0.21913(11) 0.0358(6) Uani 1 1 d . . .
O2 O 0.3975(2) -0.29563(17) 0.13223(12) 0.0399(6) Uani 1 1 d . . .
O3 O 0.5113(2) 0.16655(17) 0.27671(11) 0.0391(6) Uani 1 1 d . . .
O4 O 0.8443(2) -0.06741(16) 0.50071(13) 0.0425(6) Uani 1 1 d . . .
O5 O 0.7968(2) -0.17279(17) 0.37955(13) 0.0421(6) Uani 1 1 d . . .
O6 O 0.8032(2) 0.06116(17) 0.26207(13) 0.0418(6) Uani 1 1 d . . .
O7 O 0.6084(2) 0.22933(16) 0.55254(11) 0.0366(6) Uani 1 1 d . . .
O8 O 0.8243(2) -0.07187(17) 0.29805(13) 0.0426(6) Uani 1 1 d . . .
O9 O 0.6052(2) 0.26953(17) 0.36145(13) 0.0436(7) Uani 1 1 d . . .
O10 O 0.8594(2) 0.07460(16) 0.58335(14) 0.0443(7) Uani 1 1 d . . .
O11 O 1.2457(2) 0.51200(16) 0.50198(13) 0.0408(6) Uani 1 1 d . . .
O12 O 0.1935(2) 0.13926(17) 0.15005(14) 0.0438(7) Uani 1 1 d . . .
O13 O 0.1937(2) -0.09932(17) 0.21518(15) 0.0468(7) Uani 1 1 d . . .
O14 O 0.9639(2) 0.34368(17) 0.31206(14) 0.0472(7) Uani 1 1 d . . .
O15 O 0.0529(2) -0.38260(17) 0.19596(15) 0.0487(7) Uani 1 1 d . . .
O16 O 0.1528(2) 0.04175(17) 0.24878(14) 0.0468(7) Uani 1 1 d . . .
O17 O 1.0484(2) 0.36055(16) 0.63735(15) 0.0453(7) Uani 1 1 d . . .
O18 O 1.1289(2) 0.50518(18) 0.37439(14) 0.0482(7) Uani 1 1 d . . .
O19 O 0.3774(2) -0.2299(2) -0.05733(12) 0.0470(7) Uani 1 1 d . . .
O20 O 0.1712(2) 0.0740(2) 0.02308(15) 0.0525(8) Uani 1 1 d . . .
O21 O 0.4825(3) 0.1342(2) 0.57033(14) 0.0625(10) Uani 1 1 d . . .
O22 O 0.1150(3) -0.10799(18) 0.06067(15) 0.0524(8) Uani 1 1 d . . .
O23 O 0.2727(3) -0.11711(19) 0.06391(17) 0.0588(9) Uani 1 1 d . . .
O24 O 1.2147(3) 0.4645(2) 0.60603(16) 0.0677(11) Uani 1 1 d . . .
O25 O -0.2634(3) -0.5263(2) -0.01267(17) 0.0600(9) Uani 1 1 d . . .
O26 O 0.1521(2) -0.0551(2) -0.07661(17) 0.0603(9) Uani 1 1 d . A .
O27 O 0.5200(3) -0.1518(3) -0.07328(16) 0.0973(18) Uani 1 1 d . . .
O28 O -0.0587(5) -0.3242(4) -0.1293(3) 0.0619(13) Uani 0.50 1 d P A 2
O29 O -0.134(3) -0.5188(9) 0.1118(15) 0.082(5) Uani 0.50 1 d P B 1
O30 O 0.6537(3) -0.5865(2) 0.20417(17) 0.0656(9) Uani 1 1 d . C .
O31 O 0.2144(7) -0.7104(5) 0.4249(4) 0.144(2) Uiso 1 1 d . . .
O32 O 0.8884(3) 0.10869(19) 0.42536(15) 0.0568(8) Uani 1 1 d . . .
O33 O 0.7270(3) 0.10964(18) 0.4201(2) 0.0721(12) Uani 1 1 d . . .
O34 O -0.0727(5) -0.3411(4) -0.1745(3) 0.0619(13) Uani 0.50 1 d P A 1
O35 O -0.143(3) -0.4930(9) 0.1155(15) 0.082(5) Uani 0.50 1 d P B 2
O36 O -0.2187(8) -0.4551(8) -0.0999(7) 0.061(2) Uani 0.50 1 d P A 1
O37 O -0.1707(8) -0.4336(9) -0.0951(7) 0.061(2) Uani 0.50 1 d P A 2
N N 0.9537(2) 0.39269(18) 0.49965(14) 0.0336(7) Uani 1 1 d . E .
N2 N 0.0563(3) -0.3919(2) 0.04108(17) 0.0430(8) Uani 1 1 d . . .
N34 N 0.4768(2) -0.2000(2) 0.06268(14) 0.0350(7) Uani 1 1 d . . .
N40 N 0.5184(2) 0.18093(18) 0.43269(13) 0.0312(6) Uani 1 1 d . . .
C1 C 0.6842(3) 0.2080(2) 0.25945(16) 0.0366(8) Uani 1 1 d . . .
C2 C 0.4635(3) -0.2303(2) 0.15763(16) 0.0331(8) Uani 1 1 d . . .
C3 C 0.7992(3) 0.1353(2) 0.27001(17) 0.0362(8) Uani 1 1 d . . .
C4 C 0.8726(3) 0.2773(2) 0.29347(17) 0.0383(9) Uani 1 1 d . . .
C5 C 0.4768(3) 0.1538(2) 0.37033(17) 0.0332(8) Uani 1 1 d . . .
C6 C 0.2355(3) -0.3103(2) 0.22331(16) 0.0355(8) Uani 1 1 d . . .
H6 H 0.2465 -0.3572 0.2247 0.043 Uiso 1 1 calc R . .
C7 C 0.9633(3) 0.2166(2) 0.61106(17) 0.0331(8) Uani 1 1 d . . .
H7 H 1.0253 0.2093 0.6096 0.040 Uiso 1 1 calc R . .
C8 C 0.8689(3) 0.1516(2) 0.59850(17) 0.0351(8) Uani 1 1 d . . .
C9 C 0.5206(3) -0.1763(2) 0.12484(16) 0.0329(8) Uani 1 1 d . . .
C10 C 0.5394(3) 0.2043(2) 0.33759(16) 0.0336(8) Uani 1 1 d . . .
C11 C 0.8879(3) 0.2055(2) 0.29016(17) 0.0371(8) Uani 1 1 d . . .
H11 H 0.9559 0.2048 0.3012 0.045 Uiso 1 1 calc R . .
C12 C 0.3208(3) -0.2403(2) 0.23538(16) 0.0350(8) Uani 1 1 d . . .
C13 C 0.3046(3) -0.1705(3) 0.23283(17) 0.0389(9) Uani 1 1 d . . .
H13 H 0.3621 -0.1235 0.2408 0.047 Uiso 1 1 calc R . .
C14 C 0.2020(3) -0.1708(2) 0.21830(18) 0.0389(9) Uani 1 1 d . . .
C15 C 0.1155(3) -0.2407(2) 0.20717(18) 0.0374(8) Uani 1 1 d . . .
H15 H 0.0472 -0.2407 0.1986 0.045 Uiso 1 1 calc R . .
C16 C 0.4317(3) -0.2408(3) 0.25225(17) 0.0383(9) Uani 1 1 d . . .
H16A H 0.4668 -0.2185 0.2969 0.046 Uiso 1 1 calc R . .
H16B H 0.4278 -0.2951 0.2418 0.046 Uiso 1 1 calc R . .
C17 C 0.9621(3) 0.2921(2) 0.62562(17) 0.0344(8) Uani 1 1 d . . .
C18 C 0.7774(3) 0.2394(2) 0.61638(15) 0.0338(8) Uani 1 1 d . . .
C19 C 0.1332(3) -0.3105(2) 0.20902(17) 0.0363(8) Uani 1 1 d . . .
C20 C 0.5188(3) 0.1677(2) 0.53539(17) 0.0351(8) Uani 1 1 d . . .
C21 C 0.7719(3) 0.2791(2) 0.27910(17) 0.0369(8) Uani 1 1 d . . .
H21 H 0.7628 0.3273 0.2825 0.044 Uiso 1 1 calc R . .
C22 C 0.6971(3) 0.1368(3) 0.25430(17) 0.0382(9) Uani 1 1 d . . .
H22 H 0.6379 0.0896 0.2404 0.046 Uiso 1 1 calc R . .
C23 C 0.4668(3) 0.1412(2) 0.46593(17) 0.0336(8) Uani 1 1 d . . .
C24 C 0.8698(3) 0.3044(2) 0.62815(17) 0.0344(8) Uani 1 1 d . . .
H24 H 0.8703 0.3556 0.6376 0.041 Uiso 1 1 calc R . .
C25 C 0.9046(3) 0.0546(3) 0.2826(2) 0.0422(9) Uani 1 1 d . . .
H25B H 0.9368 0.0772 0.3274 0.051 Uiso 1 1 calc R . .
H25A H 0.9514 0.0832 0.2624 0.051 Uiso 1 1 calc R . .
C26 C 0.7768(3) 0.1637(2) 0.60161(17) 0.0364(8) Uani 1 1 d . . .
H26 H 0.7146 0.1203 0.5936 0.044 Uiso 1 1 calc R . .
C27 C 0.7960(3) -0.1553(2) 0.27938(19) 0.0449(10) Uani 1 1 d . . .
H27B H 0.8594 -0.1677 0.2864 0.054 Uiso 1 1 calc R . .
H27A H 0.7555 -0.1759 0.2353 0.054 Uiso 1 1 calc R . .
C28 C 0.6098(3) -0.1085(2) 0.15637(18) 0.0383(9) Uani 1 1 d . . .
H28 H 0.6349 -0.0928 0.1998 0.046 Uiso 1 1 calc R . .
C29 C 0.9206(3) -0.0296(2) 0.56097(19) 0.0426(9) Uani 1 1 d . . .
H29B H 0.9838 -0.0414 0.5630 0.051 Uiso 1 1 calc R . .
H29A H 0.8920 -0.0494 0.5921 0.051 Uiso 1 1 calc R . .
C30 C -0.1268(3) -0.4684(3) 0.1712(2) 0.0535(12) Uani 1 1 d . . .
H30D H -0.0967 -0.4997 0.1944 0.064 Uiso 0.50 1 calc PR B 2
H30C H -0.1924 -0.4711 0.1791 0.064 Uiso 0.50 1 calc PR B 2
H30B H -0.1072 -0.4928 0.2041 0.064 Uiso 0.50 1 calc PR B 1
H30A H -0.1968 -0.4681 0.1683 0.064 Uiso 0.50 1 calc PR B 1
C31 C 0.1308(3) -0.2335(2) 0.05004(18) 0.0386(9) Uani 1 1 d . . .
C32 C 0.7381(3) -0.1876(3) 0.4213(2) 0.0488(10) Uani 1 1 d . . .
H32B H 0.7031 -0.2443 0.4145 0.059 Uiso 1 1 calc R . .
H32A H 0.6842 -0.1648 0.4141 0.059 Uiso 1 1 calc R . .
C33 C 0.1598(3) -0.3534(2) 0.0493(2) 0.0446(10) Uani 1 1 d . . .
H33 H 0.2053 -0.3808 0.0525 0.054 Uiso 1 1 calc R . .
C34 C 0.9487(3) 0.0582(2) 0.57427(19) 0.0391(9) Uani 1 1 d . . .
H34B H 1.0103 0.0852 0.6114 0.047 Uiso 1 1 calc R . .
H34A H 0.9655 0.0768 0.5396 0.047 Uiso 1 1 calc R . .
C35 C 0.5263(3) -0.1561(3) 0.03051(18) 0.0415(9) Uani 1 1 d . . .
C36 C 0.1983(3) -0.2742(2) 0.05277(19) 0.0417(9) Uani 1 1 d . . .
H36 H 0.2692 -0.2481 0.0570 0.050 Uiso 1 1 calc R . .
C37 C 0.0890(3) -0.0969(3) 0.2007(2) 0.0416(9) Uani 1 1 d . . .
H37B H 0.0612 -0.1055 0.2347 0.050 Uiso 1 1 calc R . .
H37A H 0.0414 -0.1383 0.1633 0.050 Uiso 1 1 calc R . .
C38 C 1.1949(4) 0.4620(3) 0.3903(2) 0.0474(10) Uani 1 1 d . . .
H38B H 1.2232 0.4508 0.3569 0.057 Uiso 1 1 calc R . .
H38A H 1.1536 0.4119 0.3957 0.057 Uiso 1 1 calc R . .
C39 C 0.6768(3) 0.2520(3) 0.61717(16) 0.0385(9) Uani 1 1 d . . .
H39A H 0.6418 0.2197 0.6407 0.046 Uiso 1 1 calc R . .
H39B H 0.6927 0.3073 0.6365 0.046 Uiso 1 1 calc R . .
C40 C 0.0383(4) -0.1938(3) -0.1115(2) 0.0566(12) Uani 1 1 d . A .
H40 H -0.0213 -0.1830 -0.1093 0.068 Uiso 1 1 calc R . .
C41 C 1.2287(3) 0.4387(3) 0.6603(2) 0.0471(10) Uani 1 1 d . . .
H41A H 1.2180 0.4734 0.6926 0.056 Uiso 1 1 calc R . .
H41B H 1.3001 0.4396 0.6753 0.056 Uiso 1 1 calc R . .
C42 C 0.9525(4) 0.4155(3) 0.3034(2) 0.0484(10) Uani 1 1 d . . .
H42B H 0.9229 0.4352 0.3336 0.058 Uiso 1 1 calc R . .
H42A H 0.9045 0.4059 0.2619 0.058 Uiso 1 1 calc R . .
C43 C 0.7310(3) -0.1922(3) 0.3168(2) 0.0469(10) Uani 1 1 d . . .
H43A H 0.6740 -0.1728 0.3152 0.056 Uiso 1 1 calc R . .
H43B H 0.6997 -0.2494 0.2997 0.056 Uiso 1 1 calc R . .
C44 C 0.5742(3) 0.2105(3) 0.24301(17) 0.0406(9) Uani 1 1 d . . .
H44B H 0.5800 0.2653 0.2532 0.049 Uiso 1 1 calc R . .
H44A H 0.5384 0.1879 0.1985 0.049 Uiso 1 1 calc R . .
C45 C 0.6198(3) -0.0897(3) 0.05782(19) 0.0489(11) Uani 1 1 d . . .
H45 H 0.6539 -0.0628 0.0333 0.059 Uiso 1 1 calc R . .
C46 C 0.3849(3) 0.0872(3) 0.33998(18) 0.0425(9) Uani 1 1 d . . .
H46 H 0.3604 0.0688 0.2967 0.051 Uiso 1 1 calc R . .
C47 C 1.2845(3) 0.5096(3) 0.4496(2) 0.0470(10) Uani 1 1 d . . .
H47B H 1.3376 0.4859 0.4555 0.056 Uiso 1 1 calc R . .
H47A H 1.3177 0.5632 0.4468 0.056 Uiso 1 1 calc R . .
C48 C 0.0668(3) -0.0354(3) -0.0644(2) 0.0519(11) Uani 1 1 d . . .
H48A H 0.0439 -0.0610 -0.0340 0.062 Uiso 1 1 calc R . .
H48B H 0.0069 -0.0534 -0.1025 0.062 Uiso 1 1 calc R . .
C49 C 0.0963(3) -0.0175(2) 0.19109(19) 0.0411(9) Uani 1 1 d . . .
H49A H 0.1327 -0.0061 0.1609 0.049 Uiso 1 1 calc R . .
H49B H 0.0256 -0.0174 0.1749 0.049 Uiso 1 1 calc R . .
C50 C 0.3305(3) 0.0489(3) 0.37544(19) 0.0491(11) Uani 1 1 d . . .
H50 H 0.2669 0.0054 0.3563 0.059 Uiso 1 1 calc R . .
C51 C 0.3712(3) 0.0757(3) 0.43934(19) 0.0456(10) Uani 1 1 d . . .
H51 H 0.3360 0.0508 0.4642 0.055 Uiso 1 1 calc R . .
C52 C 1.3307(3) 0.5395(3) 0.5592(2) 0.0480(10) Uani 1 1 d . . .
H52B H 1.3790 0.5923 0.5627 0.058 Uiso 1 1 calc R . .
H52A H 1.3699 0.5046 0.5601 0.058 Uiso 1 1 calc R . .
C53 C 0.2100(4) 0.1563(3) 0.0513(2) 0.0550(12) Uani 1 1 d . . .
H53A H 0.1515 0.1745 0.0459 0.066 Uiso 1 1 calc R . .
H53B H 0.2583 0.1847 0.0318 0.066 Uiso 1 1 calc R . .
C54 C 0.8883(4) -0.0310(3) 0.2663(2) 0.0456(10) Uani 1 1 d . . .
H54A H 0.8545 -0.0537 0.2217 0.055 Uiso 1 1 calc R . .
H54B H 0.9565 -0.0366 0.2778 0.055 Uiso 1 1 calc R . .
C55 C 1.0604(4) 0.4761(3) 0.3117(2) 0.0550(12) Uani 1 1 d . . .
H55B H 1.0939 0.4521 0.2862 0.066 Uiso 1 1 calc R . .
H55A H 1.0510 0.5204 0.2967 0.066 Uiso 1 1 calc R . .
C56 C -0.0120(3) -0.3545(3) 0.0368(2) 0.0467(10) Uani 1 1 d . . .
H56 H -0.0833 -0.3827 0.0305 0.056 Uiso 1 1 calc R . .
C57 C 0.1633(4) 0.1201(3) 0.2459(2) 0.0513(11) Uani 1 1 d . . .
H57B H 0.1848 0.1531 0.2881 0.062 Uiso 1 1 calc R . .
H57A H 0.0942 0.1191 0.2236 0.062 Uiso 1 1 calc R . .
C58 C 0.2157(3) -0.2266(3) -0.11949(18) 0.0481(11) Uani 1 1 d . . .
C59 C 0.0317(4) -0.2705(4) -0.1297(3) 0.0701(16) Uani 1 1 d . . .
C60 C -0.0503(3) -0.3841(3) 0.1902(2) 0.0520(11) Uani 1 1 d . B .
H60A H -0.0708 -0.3573 0.1591 0.062 Uiso 1 1 calc R . .
H60B H -0.0513 -0.3566 0.2297 0.062 Uiso 1 1 calc R . .
C61 C 1.1495(3) 0.3562(3) 0.6450(2) 0.0459(10) Uani 1 1 d . . .
H61A H 1.1495 0.3242 0.6069 0.055 Uiso 1 1 calc R . .
H61B H 1.1673 0.3320 0.6785 0.055 Uiso 1 1 calc R . .
C62 C 0.2667(4) 0.1724(3) 0.1194(2) 0.0540(11) Uani 1 1 d . . .
H62A H 0.3206 0.1495 0.1248 0.065 Uiso 1 1 calc R . .
H62B H 0.3016 0.2293 0.1380 0.065 Uiso 1 1 calc R . .
C63 C 0.6612(3) -0.0643(3) 0.12226(19) 0.0466(10) Uani 1 1 d . . .
H63 H 0.7219 -0.0187 0.1422 0.056 Uiso 1 1 calc R . .
C64 C 0.1057(4) 0.0524(3) -0.0401(2) 0.0529(11) Uani 1 1 d . . .
H64B H 0.1460 0.0782 -0.0646 0.063 Uiso 1 1 calc R . .
H64A H 0.0461 0.0690 -0.0427 0.063 Uiso 1 1 calc R . .
C65 C 0.8127(4) -0.1511(2) 0.4871(2) 0.0487(10) Uani 1 1 d . . .
H65A H 0.7776 -0.1709 0.5159 0.058 Uiso 1 1 calc R . .
H65B H 0.8746 -0.1653 0.4918 0.058 Uiso 1 1 calc R . .
C66 C 0.1352(3) -0.1335(3) -0.0966(2) 0.0497(11) Uani 1 1 d . . .
C67 C 0.0166(4) -0.4787(2) 0.0342(2) 0.0498(11) Uani 1 1 d . . .
H67A H -0.0435 -0.4943 0.0494 0.060 Uiso 1 1 calc R . .
H67B H 0.0720 -0.4928 0.0584 0.060 Uiso 1 1 calc R . .
C68 C 0.4757(3) -0.1791(3) -0.03889(18) 0.0470(10) Uani 1 1 d . . .
C69 C 0.0237(3) -0.2745(3) 0.0418(2) 0.0460(10) Uani 1 1 d . . .
H69 H -0.0228 -0.2479 0.0396 0.055 Uiso 1 1 calc R . .
C70 C 0.2237(4) -0.1497(4) -0.1011(2) 0.0568(13) Uani 1 1 d . A .
H70 H 0.2886 -0.1082 -0.0916 0.068 Uiso 1 1 calc R . .
C71 C 0.1707(4) -0.1456(2) 0.05838(19) 0.0441(10) Uani 1 1 d . . .
C72 C 0.2417(4) 0.1584(3) 0.2148(2) 0.0590(13) Uani 1 1 d . . .
H72B H 0.2699 0.2155 0.2317 0.071 Uiso 1 1 calc R . .
H72A H 0.3004 0.1404 0.2236 0.071 Uiso 1 1 calc R . .
C73 C 0.1199(4) -0.2876(3) -0.1340(2) 0.0580(12) Uani 1 1 d . A .
H73 H 0.1138 -0.3399 -0.1465 0.070 Uiso 1 1 calc R . .
C74 C 0.3131(4) -0.2424(4) -0.12191(18) 0.0543(12) Uani 1 1 d . . .
H74B H 0.2937 -0.2965 -0.1458 0.065 Uiso 1 1 calc R . .
H74A H 0.3528 -0.2065 -0.1415 0.065 Uiso 1 1 calc R . .
C75 C 1.2885(4) 0.5415(3) 0.6125(2) 0.0508(11) Uani 1 1 d . . .
H75B H 1.3464 0.5584 0.6514 0.061 Uiso 1 1 calc R . .
H75A H 1.2536 0.5792 0.6134 0.061 Uiso 1 1 calc R . .
C76 C 0.3256(5) -0.0313(3) 0.0772(3) 0.0675(15) Uani 1 1 d . . .
H76B H 0.3712 -0.0189 0.0517 0.081 Uiso 1 1 calc R . .
H76A H 0.2733 -0.0073 0.0675 0.081 Uiso 1 1 calc R . .
C77 C -0.0678(8) -0.3975(6) -0.1432(5) 0.0578(17) Uani 0.50 1 d P A 2
H77A H -0.0202 -0.4066 -0.1091 0.069 Uiso 0.50 1 calc PR A 2
H77B H -0.0475 -0.4086 -0.1801 0.069 Uiso 0.50 1 calc PR A 2
C78 C -0.3098(5) -0.5506(4) 0.0336(4) 0.085(2) Uani 1 1 d . B .
H78B H -0.3760 -0.5960 0.0134 0.102 Uiso 1 1 calc R . .
H78A H -0.3254 -0.5078 0.0546 0.102 Uiso 1 1 calc R . .
C79 C -0.2365(4) -0.5717(4) 0.0796(3) 0.0713(16) Uani 1 1 d . . .
H79A H -0.2703 -0.5857 0.1103 0.086 Uiso 1 1 calc R B 1
H79B H -0.2315 -0.6195 0.0580 0.086 Uiso 1 1 calc R B 1
C80 C -0.1812(9) -0.4532(7) -0.1552(5) 0.067(2) Uani 0.50 1 d P A 2
H80A H -0.2341 -0.4385 -0.1811 0.080 Uiso 0.50 1 calc PR A 2
H80B H -0.1935 -0.5086 -0.1713 0.080 Uiso 0.50 1 calc PR A 2
C81 C 0.3872(6) -0.0007(4) 0.1417(4) 0.101(2) Uani 1 1 d . . .
H81C H 0.4418 -0.0219 0.1503 0.151 Uiso 1 1 calc R . .
H81A H 0.3422 -0.0157 0.1665 0.151 Uiso 1 1 calc R . .
H81B H 0.4191 0.0561 0.1517 0.151 Uiso 1 1 calc R . .
C82 C 0.5831(4) -0.5691(3) 0.1753(2) 0.0599(12) Uani 1 1 d . . .
C83 C 0.5932(5) -0.4860(4) 0.1766(3) 0.0701(15) Uani 1 1 d . C .
H83B H 0.5732 -0.4813 0.1347 0.105 Uiso 1 1 calc R . .
H83C H 0.6655 -0.4508 0.1985 0.105 Uiso 1 1 calc R . .
H83A H 0.5476 -0.4723 0.1975 0.105 Uiso 1 1 calc R . .
C84 C 0.483(3) -0.632(2) 0.1200(13) 0.083(6) Uani 0.50 1 d P C 1
H84B H 0.4204 -0.6396 0.1317 0.124 Uiso 0.50 1 calc PR C 1
H84C H 0.4927 -0.6814 0.1114 0.124 Uiso 0.50 1 calc PR C 1
H84A H 0.4760 -0.6127 0.0834 0.124 Uiso 0.50 1 calc PR C 1
C85 C 0.3963(7) -0.6611(4) 0.4890(4) 0.097(2) Uani 1 1 d . . .
H85C H 0.4343 -0.6959 0.4869 0.145 Uiso 1 1 calc R . .
H85B H 0.3695 -0.6634 0.5236 0.145 Uiso 1 1 calc R . .
H85A H 0.4431 -0.6077 0.4946 0.145 Uiso 1 1 calc R . .
C86 C 0.3363(9) -0.6803(5) 0.3716(4) 0.127(3) Uani 1 1 d . . .
H86C H 0.3728 -0.7153 0.3645 0.190 Uiso 1 1 calc R . .
H86A H 0.3819 -0.6268 0.3767 0.190 Uiso 1 1 calc R . .
H86B H 0.2733 -0.6952 0.3365 0.190 Uiso 1 1 calc R . .
C87 C 0.3059(6) -0.6862(4) 0.4300(5) 0.097(2) Uani 1 1 d . . .
C88 C 1.0155(3) 0.3554(2) 0.48395(18) 0.0366(8) Uani 1 1 d . . .
H88 H 1.0860 0.3847 0.4892 0.044 Uiso 1 1 calc R . .
C89 C 0.8697(3) 0.2316(2) 0.45255(16) 0.0350(8) Uani 1 1 d . . .
C90 C 0.8060(3) 0.2713(2) 0.46780(17) 0.0354(8) Uani 1 1 d . E .
H90 H 0.7348 0.2433 0.4620 0.043 Uiso 1 1 calc R . .
C91 C 0.9998(3) 0.4797(2) 0.52626(18) 0.0376(8) Uani 1 1 d . . .
H91B H 1.0718 0.4957 0.5540 0.045 Uiso 1 1 calc R . .
H91A H 0.9583 0.4954 0.5502 0.045 Uiso 1 1 calc R . .
C92 C 0.8302(4) 0.1425(2) 0.43079(18) 0.0438(10) Uani 1 1 d . E .
C93 C 0.9755(3) 0.2749(2) 0.46032(18) 0.0374(8) Uani 1 1 d . E .
H93 H 1.0185 0.2493 0.4495 0.045 Uiso 1 1 calc R . .
C94 C 0.8500(3) 0.3518(2) 0.49143(17) 0.0349(8) Uani 1 1 d . . .
H94 H 0.8084 0.3789 0.5020 0.042 Uiso 1 1 calc R E .
C95 C 0.6240(8) -0.0117(6) 0.3454(5) 0.0465(18) Uani 0.50 1 d P D 2
H95A H 0.5807 0.0194 0.3396 0.070 Uiso 0.50 1 calc PR D 2
H95C H 0.5839 -0.0614 0.3511 0.070 Uiso 0.50 1 calc PR D 2
H95B H 0.6457 -0.0214 0.3094 0.070 Uiso 0.50 1 calc PR D 2
C96 C 0.6688(8) 0.0251(5) 0.4151(5) 0.0443(15) Uani 0.50 1 d P E 1
H96A H 0.6421 0.0201 0.4499 0.053 Uiso 0.50 1 calc PR E 1
H96B H 0.7149 -0.0045 0.4148 0.053 Uiso 0.50 1 calc PR E 1
C97 C -0.1627(8) -0.3390(6) -0.1607(5) 0.0578(17) Uani 0.50 1 d P A 1
H97B H -0.2244 -0.3799 -0.1927 0.069 Uiso 0.50 1 calc PR A 1
H97A H -0.1676 -0.2883 -0.1632 0.069 Uiso 0.50 1 calc PR A 1
C98 C -0.1683(10) -0.3496(6) -0.1024(5) 0.067(2) Uani 0.50 1 d P A 1
H98B H -0.2142 -0.3246 -0.0902 0.080 Uiso 0.50 1 calc PR A 1
H98A H -0.0980 -0.3225 -0.0718 0.080 Uiso 0.50 1 calc PR A 1
C99 C 0.6936(8) 0.0202(5) 0.3863(5) 0.0443(15) Uani 0.50 1 d P D 2
H99A H 0.7537 0.0155 0.3747 0.053 Uiso 0.50 1 calc PR D 2
H99B H 0.6857 -0.0089 0.4174 0.053 Uiso 0.50 1 calc PR D 2
C100 C 0.5778(8) -0.0058(6) 0.3541(5) 0.0465(18) Uani 0.50 1 d P E 1
H10J H 0.5951 0.0264 0.3265 0.070 Uiso 0.50 1 calc PR E 1
H10K H 0.5147 -0.0035 0.3621 0.070 Uiso 0.50 1 calc PR E 1
H10L H 0.5660 -0.0597 0.3352 0.070 Uiso 0.50 1 calc PR E 1
C101 C 0.478(3) -0.632(2) 0.1460(13) 0.083(6) Uani 0.50 1 d P C 2
H10B H 0.4369 -0.6316 0.1737 0.124 Uiso 0.50 1 calc PR C 2
H10C H 0.4849 -0.6822 0.1370 0.124 Uiso 0.50 1 calc PR C 2
H10A H 0.4428 -0.6228 0.1079 0.124 Uiso 0.50 1 calc PR C 2
C102 C -0.3033(7) -0.5053(4) -0.1094(4) 0.101(3) Uani 1 1 d . . .
H10F H -0.3541 -0.4938 -0.1399 0.121 Uiso 0.50 1 calc PR A 2
H10G H -0.3065 -0.5580 -0.1270 0.121 Uiso 0.50 1 calc PR A 2
H10E H -0.3015 -0.5568 -0.1254 0.121 Uiso 0.50 1 calc PR A 1
H10D H -0.3565 -0.4972 -0.1410 0.121 Uiso 0.50 1 calc PR A 1
C103 C -0.3321(6) -0.5048(5) -0.0551(4) 0.093(2) Uani 1 1 d . A .
H10H H -0.3283 -0.4521 -0.0368 0.111 Uiso 1 1 calc R . .
H10I H -0.4045 -0.5418 -0.0653 0.111 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'
F F 0.0727 0.0534 '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'
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_1
_geom_angle_site_symmetry_3
F4 P1 F5 100.5(7) . .
F4 P1 F3 87.9(6) . .
F5 P1 F3 171.0(7) . .
F4 P1 F2 89.8(5) . .
F5 P1 F2 91.3(6) . .
F3 P1 F2 85.4(6) . .
F4 P1 F11 92.6(5) . .
F5 P1 F11 84.7(7) . .
F3 P1 F11 98.3(8) . .
F2 P1 F11 175.7(6) . .
F4 P1 F1 171.1(6) . .
F5 P1 F1 86.9(5) . .
F3 P1 F1 85.1(4) . .
F2 P1 F1 95.0(3) . .
F11 P1 F1 83.1(4) . .
F10 P2 F12 96.3(7) . .
F10 P2 F9 92.3(3) . .
F12 P2 F9 91.0(4) . .
F10 P2 F8 89.2(6) . .
F12 P2 F8 173.1(6) . .
F9 P2 F8 92.9(4) . .
F10 P2 F6 89.5(3) . .
F12 P2 F6 88.1(3) . .
F9 P2 F6 178.1(3) . .
F8 P2 F6 87.9(2) . .
F10 P2 F7 175.2(6) . .
F12 P2 F7 88.5(5) . .
F9 P2 F7 87.6(2) . .
F8 P2 F7 86.0(3) . .
F6 P2 F7 90.6(3) . .
C2 O1 C16 113.8(3) . .
C10 O3 C44 113.9(3) . .
C65 O4 C29 111.4(3) . .
C32 O5 C43 112.8(3) . .
C3 O6 C25 118.6(3) . .
C20 O7 C39 117.6(3) . .
C54 O8 C27 112.9(3) . .
C8 O10 C34 118.3(3) . .
C52 O11 C47 111.1(3) . .
C72 O12 C62 112.2(3) . .
C14 O13 C37 117.3(3) . .
C4 O14 C42 116.8(3) . .
C19 O15 C60 118.1(3) . .
C57 O16 C49 114.9(3) . .
C17 O17 C61 119.1(3) . .
C55 O18 C38 113.7(4) . .
C68 O19 C74 116.8(3) . .
C53 O20 C64 112.9(4) . .
C71 O23 C76 117.7(4) . .
C41 O24 C75 114.6(3) . .
C103 O25 C78 110.0(5) . .
C66 O26 C48 118.0(4) . .
C77 O28 C59 116.0(7) . .
C79 O29 C30 112.2(19) . .
C92 O33 C96 124.8(5) . .
C92 O33 C99 105.9(5) . .
C96 O33 C99 31.3(4) . .
C97 O34 C59 112.4(7) . .
C30 O35 C79 118(2) . .
C102 O36 C98 136.3(11) . .
C80 O37 C102 91.1(10) . .
C88 N C94 121.1(3) . .
C88 N C91 119.3(3) . .
C94 N C91 119.6(3) . .
C56 N2 C33 121.8(4) . .
C56 N2 C67 119.5(4) . .
C33 N2 C67 118.6(4) . .
C35 N34 C9 116.6(3) . .
C23 N40 C5 117.2(3) . .
C22 C1 C21 120.7(4) . .
C22 C1 C44 120.4(4) . .
C21 C1 C44 118.8(4) . .
O2 C2 O1 124.4(3) . .
O2 C2 C9 124.4(3) . .
O1 C2 C9 111.2(3) . .
O6 C3 C11 124.3(4) . .
O6 C3 C22 115.2(3) . .
C11 C3 C22 120.4(4) . .
O14 C4 C21 123.8(4) . .
O14 C4 C11 115.0(4) . .
C21 C4 C11 121.2(4) . .
N40 C5 C46 123.3(3) . .
N40 C5 C10 112.7(3) . .
C46 C5 C10 124.1(3) . .
C12 C6 C19 119.9(4) . .
C12 C6 H6 120.0 . .
C19 C6 H6 120.0 . .
C17 C7 C8 118.4(3) . .
C17 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
O10 C8 C26 115.8(3) . .
O10 C8 C7 124.1(3) . .
C26 C8 C7 120.1(4) . .
N34 C9 C28 123.7(3) . .
N34 C9 C2 113.7(3) . .
C28 C9 C2 122.6(3) . .
O9 C10 O3 123.7(3) . .
O9 C10 C5 125.1(3) . .
O3 C10 C5 111.1(3) . .
C3 C11 C4 118.6(4) . .
C3 C11 H11 120.7 . .
C4 C11 H11 120.7 . .
C6 C12 C13 120.2(4) . .
C6 C12 C16 119.2(4) . .
C13 C12 C16 120.6(4) . .
C12 C13 C14 119.8(4) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
O13 C14 C15 124.0(4) . .
O13 C14 C13 115.5(3) . .
C15 C14 C13 120.5(4) . .
C19 C15 C14 118.8(4) . .
C19 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
O1 C16 C12 111.1(3) . .
O1 C16 H16A 109.4 . .
C12 C16 H16A 109.4 . .
O1 C16 H16B 109.4 . .
C12 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
O17 C17 C7 124.1(3) . .
O17 C17 C24 114.2(3) . .
C7 C17 C24 121.6(3) . .
C26 C18 C24 120.1(4) . .
C26 C18 C39 120.4(3) . .
C24 C18 C39 119.5(4) . .
O15 C19 C6 116.2(4) . .
O15 C19 C15 123.0(3) . .
C6 C19 C15 120.7(4) . .
O21 C20 O7 125.0(4) . .
O21 C20 C23 123.0(4) . .
O7 C20 C23 112.0(3) . .
C4 C21 C1 119.2(4) . .
C4 C21 H21 120.4 . .
C1 C21 H21 120.4 . .
C1 C22 C3 119.9(4) . .
C1 C22 H22 120.1 . .
C3 C22 H22 120.1 . .
N40 C23 C51 123.5(3) . .
N40 C23 C20 116.7(3) . .
C51 C23 C20 119.8(3) . .
C18 C24 C17 119.2(4) . .
C18 C24 H24 120.4 . .
C17 C24 H24 120.4 . .
O6 C25 C54 108.3(3) . .
O6 C25 H25B 110.0 . .
C54 C25 H25B 110.0 . .
O6 C25 H25A 110.0 . .
C54 C25 H25A 110.0 . .
H25B C25 H25A 108.4 . .
C18 C26 C8 120.6(3) . .
C18 C26 H26 119.7 . .
C8 C26 H26 119.7 . .
O8 C27 C43 108.4(3) . .
O8 C27 H27B 110.0 . .
C43 C27 H27B 110.0 . .
O8 C27 H27A 110.0 . .
C43 C27 H27A 110.0 . .
H27B C27 H27A 108.4 . .
C9 C28 C63 118.9(4) . .
C9 C28 H28 120.6 . .
C63 C28 H28 120.6 . .
O4 C29 C34 109.5(3) . .
O4 C29 H29B 109.8 . .
C34 C29 H29B 109.8 . .
O4 C29 H29A 109.8 . .
C34 C29 H29A 109.8 . .
H29B C29 H29A 108.2 . .
O35 C30 O29 20(3) . .
O35 C30 C60 106.3(12) . .
O29 C30 C60 116.6(11) . .
O35 C30 H30D 110.5 . .
O29 C30 H30D 90.7 . .
C60 C30 H30D 110.5 . .
O35 C30 H30C 110.5 . .
O29 C30 H30C 117.9 . .
C60 C30 H30C 110.5 . .
H30D C30 H30C 108.7 . .
O35 C30 H30B 127.9 . .
O29 C30 H30B 108.2 . .
C60 C30 H30B 108.2 . .
H30D C30 H30B 19.4 . .
H30C C30 H30B 92.5 . .
O35 C30 H30A 97.4 . .
O29 C30 H30A 108.2 . .
C60 C30 H30A 108.2 . .
H30D C30 H30A 122.4 . .
H30C C30 H30A 15.4 . .
H30B C30 H30A 107.3 . .
C36 C31 C69 119.3(4) . .
C36 C31 C71 121.4(4) . .
C69 C31 C71 119.3(4) . .
O5 C32 C65 108.9(3) . .
O5 C32 H32B 109.9 . .
C65 C32 H32B 109.9 . .
O5 C32 H32A 109.9 . .
C65 C32 H32A 109.9 . .
H32B C32 H32A 108.3 . .
N2 C33 C36 120.4(4) . .
N2 C33 H33 119.8 . .
C36 C33 H33 119.8 . .
O10 C34 C29 108.2(3) . .
O10 C34 H34B 110.0 . .
C29 C34 H34B 110.0 . .
O10 C34 H34A 110.0 . .
C29 C34 H34A 110.0 . .
H34B C34 H34A 108.4 . .
N34 C35 C45 123.8(4) . .
N34 C35 C68 117.5(4) . .
C45 C35 C68 118.6(4) . .
C33 C36 C31 119.3(4) . .
C33 C36 H36 120.3 . .
C31 C36 H36 120.3 . .
O13 C37 C49 108.4(3) . .
O13 C37 H37B 110.0 . .
C49 C37 H37B 110.0 . .
O13 C37 H37A 110.0 . .
C49 C37 H37A 110.0 . .
H37B C37 H37A 108.4 . .
O18 C38 C47 109.7(4) . .
O18 C38 H38B 109.7 . .
C47 C38 H38B 109.7 . .
O18 C38 H38A 109.7 . .
C47 C38 H38A 109.7 . .
H38B C38 H38A 108.2 . .
O7 C39 C18 107.3(3) . .
O7 C39 H39A 110.2 . .
C18 C39 H39A 110.2 . .
O7 C39 H39B 110.2 . .
C18 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
C66 C40 C59 118.2(5) . .
C66 C40 H40 120.9 . .
C59 C40 H40 120.9 . .
O24 C41 C61 108.0(4) . .
O24 C41 H41A 110.1 . .
C61 C41 H41A 110.1 . .
O24 C41 H41B 110.1 . .
C61 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
O14 C42 C55 108.8(4) . .
O14 C42 H42B 109.9 . .
C55 C42 H42B 109.9 . .
O14 C42 H42A 109.9 . .
C55 C42 H42A 109.9 . .
H42B C42 H42A 108.3 . .
O5 C43 C27 109.2(3) . .
O5 C43 H43A 109.8 . .
C27 C43 H43A 109.8 . .
O5 C43 H43B 109.8 . .
C27 C43 H43B 109.8 . .
H43A C43 H43B 108.3 . .
O3 C44 C1 111.4(3) . .
O3 C44 H44B 109.3 . .
C1 C44 H44B 109.3 . .
O3 C44 H44A 109.3 . .
C1 C44 H44A 109.3 . .
H44B C44 H44A 108.0 . .
C63 C45 C35 118.5(4) . .
C63 C45 H45 120.7 . .
C35 C45 H45 120.7 . .
C50 C46 C5 118.5(4) . .
C50 C46 H46 120.8 . .
C5 C46 H46 120.8 . .
O11 C47 C38 110.3(3) . .
O11 C47 H47B 109.6 . .
C38 C47 H47B 109.6 . .
O11 C47 H47A 109.6 . .
C38 C47 H47A 109.6 . .
H47B C47 H47A 108.1 . .
O26 C48 C64 108.2(4) . .
O26 C48 H48A 110.1 . .
C64 C48 H48A 110.1 . .
O26 C48 H48B 110.1 . .
C64 C48 H48B 110.1 . .
H48A C48 H48B 108.4 . .
O16 C49 C37 109.6(3) . .
O16 C49 H49A 109.8 . .
C37 C49 H49A 109.8 . .
O16 C49 H49B 109.8 . .
C37 C49 H49B 109.8 . .
H49A C49 H49B 108.2 . .
C51 C50 C46 119.3(4) . .
C51 C50 H50 120.4 . .
C46 C50 H50 120.4 . .
C50 C51 C23 118.2(4) . .
C50 C51 H51 120.9 . .
C23 C51 H51 120.9 . .
O11 C52 C75 110.0(3) . .
O11 C52 H52B 109.7 . .
C75 C52 H52B 109.7 . .
O11 C52 H52A 109.7 . .
C75 C52 H52A 109.7 . .
H52B C52 H52A 108.2 . .
O20 C53 C62 109.3(4) . .
O20 C53 H53A 109.8 . .
C62 C53 H53A 109.8 . .
O20 C53 H53B 109.8 . .
C62 C53 H53B 109.8 . .
H53A C53 H53B 108.3 . .
O8 C54 C25 110.0(3) . .
O8 C54 H54A 109.7 . .
C25 C54 H54A 109.7 . .
O8 C54 H54B 109.7 . .
C25 C54 H54B 109.7 . .
H54A C54 H54B 108.2 . .
O18 C55 C42 113.6(4) . .
O18 C55 H55B 108.9 . .
C42 C55 H55B 108.9 . .
O18 C55 H55A 108.9 . .
C42 C55 H55A 108.9 . .
H55B C55 H55A 107.7 . .
N2 C56 C69 119.8(4) . .
N2 C56 H56 120.1 . .
C69 C56 H56 120.1 . .
O16 C57 C72 115.2(4) . .
O16 C57 H57B 108.5 . .
C72 C57 H57B 108.5 . .
O16 C57 H57A 108.5 . .
C72 C57 H57A 108.5 . .
H57B C57 H57A 107.5 . .
C73 C58 C70 119.7(4) . .
C73 C58 C74 121.2(5) . .
C70 C58 C74 119.1(4) . .
O28 C59 C40 112.8(6) . .
O28 C59 C73 124.0(6) . .
C40 C59 C73 121.6(5) . .
O28 C59 O34 38.2(4) . .
C40 C59 O34 123.7(5) . .
C73 C59 O34 109.4(6) . .
O15 C60 C30 109.5(4) . .
O15 C60 H60A 109.8 . .
C30 C60 H60A 109.8 . .
O15 C60 H60B 109.8 . .
C30 C60 H60B 109.8 . .
H60A C60 H60B 108.2 . .
O17 C61 C41 107.8(4) . .
O17 C61 H61A 110.2 . .
C41 C61 H61A 110.2 . .
O17 C61 H61B 110.2 . .
C41 C61 H61B 110.2 . .
H61A C61 H61B 108.5 . .
O12 C62 C53 110.2(4) . .
O12 C62 H62A 109.6 . .
C53 C62 H62A 109.6 . .
O12 C62 H62B 109.6 . .
C53 C62 H62B 109.6 . .
H62A C62 H62B 108.1 . .
C45 C63 C28 118.3(4) . .
C45 C63 H63 120.8 . .
C28 C63 H63 120.8 . .
O20 C64 C48 108.4(4) . .
O20 C64 H64B 110.0 . .
C48 C64 H64B 110.0 . .
O20 C64 H64A 110.0 . .
C48 C64 H64A 110.0 . .
H64B C64 H64A 108.4 . .
O4 C65 C32 109.1(4) . .
O4 C65 H65A 109.9 . .
C32 C65 H65A 109.9 . .
O4 C65 H65B 109.9 . .
C32 C65 H65B 109.9 . .
H65A C65 H65B 108.3 . .
O26 C66 C40 123.5(4) . .
O26 C66 C70 115.7(4) . .
C40 C66 C70 120.8(5) . .
N2 C67 C67 108.4(5) . 2_545
N2 C67 H67A 110.0 . .
C67 C67 H67A 110.0 2_545 .
N2 C67 H67B 110.0 . .
C67 C67 H67B 110.0 2_545 .
H67A C67 H67B 108.4 . .
O27 C68 O19 124.2(4) . .
O27 C68 C35 123.2(4) . .
O19 C68 C35 112.6(3) . .
C56 C69 C31 119.3(4) . .
C56 C69 H69 120.3 . .
C31 C69 H69 120.3 . .
C58 C70 C66 120.3(5) . .
C58 C70 H70 119.9 . .
C66 C70 H70 119.9 . .
O22 C71 O23 126.5(4) . .
O22 C71 C31 122.5(4) . .
O23 C71 C31 111.0(4) . .
O12 C72 C57 111.1(4) . .
O12 C72 H72B 109.4 . .
C57 C72 H72B 109.4 . .
O12 C72 H72A 109.4 . .
C57 C72 H72A 109.4 . .
H72B C72 H72A 108.0 . .
C58 C73 C59 119.4(5) . .
C58 C73 H73 120.3 . .
C59 C73 H73 120.3 . .
O19 C74 C58 107.1(3) . .
O19 C74 H74B 110.3 . .
C58 C74 H74B 110.3 . .
O19 C74 H74A 110.3 . .
C58 C74 H74A 110.3 . .
H74B C74 H74A 108.5 . .
O24 C75 C52 109.5(4) . .
O24 C75 H75B 109.8 . .
C52 C75 H75B 109.8 . .
O24 C75 H75A 109.8 . .
C52 C75 H75A 109.8 . .
H75B C75 H75A 108.2 . .
C81 C76 O23 108.5(5) . .
C81 C76 H76B 110.0 . .
O23 C76 H76B 110.0 . .
C81 C76 H76A 110.0 . .
O23 C76 H76A 110.0 . .
H76B C76 H76A 108.4 . .
O28 C77 C80 110.9(9) . .
O28 C77 H77A 109.4 . .
C80 C77 H77A 109.4 . .
O28 C77 H77B 109.4 . .
C80 C77 H77B 109.4 . .
H77A C77 H77B 108.0 . .
O25 C78 C79 110.4(4) . .
O25 C78 H78B 109.6 . .
C79 C78 H78B 109.6 . .
O25 C78 H78A 109.6 . .
C79 C78 H78A 109.6 . .
H78B C78 H78A 108.1 . .
O29 C79 C78 121.0(14) . .
O29 C79 O35 20(2) . .
C78 C79 O35 105.0(14) . .
O29 C79 H79A 107.1 . .
C78 C79 H79A 107.1 . .
O35 C79 H79A 103.8 . .
O29 C79 H79B 107.1 . .
C78 C79 H79B 107.1 . .
O35 C79 H79B 126.0 . .
H79A C79 H79B 106.8 . .
O37 C80 C77 91.6(9) . .
O37 C80 H80A 113.4 . .
C77 C80 H80A 113.4 . .
O37 C80 H80B 113.4 . .
C77 C80 H80B 113.4 . .
H80A C80 H80B 110.7 . .
C76 C81 H81C 109.5 . .
C76 C81 H81A 109.5 . .
H81C C81 H81A 109.5 . .
C76 C81 H81B 109.5 . .
H81C C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
O30 C82 C101 117.7(16) . .
O30 C82 C83 123.6(5) . .
C101 C82 C83 118.0(16) . .
O30 C82 C84 122.5(15) . .
C101 C82 C84 23.0(12) . .
C83 C82 C84 112.3(14) . .
C82 C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C83 H83A 109.5 . .
H83B C83 H83A 109.5 . .
H83C C83 H83A 109.5 . .
C82 C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
C82 C84 H84A 109.5 . .
C87 C85 H85C 109.5 . .
C87 C85 H85B 109.5 . .
H85C C85 H85B 109.5 . .
C87 C85 H85A 109.5 . .
H85C C85 H85A 109.5 . .
H85B C85 H85A 109.5 . .
C87 C86 H86C 109.5 . .
C87 C86 H86A 109.5 . .
H86C C86 H86A 109.5 . .
C87 C86 H86B 109.5 . .
H86C C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
O31 C87 C85 126.3(9) . .
O31 C87 C86 118.2(9) . .
C85 C87 C86 115.6(7) . .
N C88 C93 120.5(3) . .
N C88 H88 119.7 . .
C93 C88 H88 119.7 . .
C90 C89 C93 119.6(3) . .
C90 C89 C92 122.4(4) . .
C93 C89 C92 117.9(4) . .
C94 C90 C89 118.8(4) . .
C94 C90 H90 120.6 . .
C89 C90 H90 120.6 . .
N C91 C91 109.5(4) . 2_766
N C91 H91B 109.8 . .
C91 C91 H91B 109.8 2_766 .
N C91 H91A 109.8 . .
C91 C91 H91A 109.8 2_766 .
H91B C91 H91A 108.2 . .
O32 C92 O33 126.6(4) . .
O32 C92 C89 121.9(4) . .
O33 C92 C89 111.5(4) . .
C88 C93 C89 119.2(4) . .
C88 C93 H93 120.4 . .
C89 C93 H93 120.4 . .
N C94 C90 120.7(4) . .
N C94 H94 119.7 . .
C90 C94 H94 119.7 . .
C99 C95 H95A 109.5 . .
C99 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
C99 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
H95C C95 H95B 109.5 . .
O33 C96 C100 106.0(7) . .
O33 C96 H96A 110.5 . .
C100 C96 H96A 110.5 . .
O33 C96 H96B 110.5 . .
C100 C96 H96B 110.5 . .
H96A C96 H96B 108.7 . .
O34 C97 C98 116.6(10) . .
O34 C97 H97B 108.2 . .
C98 C97 H97B 108.2 . .
O34 C97 H97A 108.2 . .
C98 C97 H97A 108.2 . .
H97B C97 H97A 107.3 . .
C97 C98 O36 114.6(9) . .
C97 C98 H98B 108.6 . .
O36 C98 H98B 108.6 . .
C97 C98 H98A 108.6 . .
O36 C98 H98A 108.6 . .
H98B C98 H98A 107.6 . .
C95 C99 O33 123.2(10) . .
C95 C99 H99A 106.5 . .
O33 C99 H99A 106.5 . .
C95 C99 H99B 106.5 . .
O33 C99 H99B 106.5 . .
H99A C99 H99B 106.5 . .
C82 C101 H10B 109.5 . .
C82 C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C82 C101 H10A 109.5 . .
H10B C101 H10A 109.5 . .
H10C C101 H10A 109.5 . .
O36 C102 C103 111.8(9) . .
O36 C102 O37 3.7(11) . .
C103 C102 O37 112.7(7) . .
O36 C102 H10F 106.4 . .
C103 C102 H10F 109.1 . .
O37 C102 H10F 109.1 . .
O36 C102 H10G 112.5 . .
C103 C102 H10G 109.1 . .
O37 C102 H10G 109.1 . .
H10F C102 H10G 107.8 . .
O36 C102 H10E 109.2 . .
C103 C102 H10E 109.2 . .
O37 C102 H10E 105.7 . .
H10F C102 H10E 111.1 . .
H10G C102 H10E 3.8 . .
O36 C102 H10D 109.2 . .
C103 C102 H10D 109.2 . .
O37 C102 H10D 111.8 . .
H10F C102 H10D 3.5 . .
H10G C102 H10D 104.6 . .
H10E C102 H10D 107.9 . .
O25 C103 C102 109.3(6) . .
O25 C103 H10H 109.8 . .
C102 C103 H10H 109.8 . .
O25 C103 H10I 109.8 . .
C102 C103 H10I 109.8 . .
H10H C103 H10I 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F4 1.471(5) .
P1 F5 1.477(7) .
P1 F3 1.490(7) .
P1 F2 1.490(6) .
P1 F11 1.537(7) .
P1 F1 1.582(4) .
P2 F10 1.519(7) .
P2 F12 1.526(7) .
P2 F9 1.558(4) .
P2 F8 1.564(5) .
P2 F6 1.588(4) .
P2 F7 1.595(5) .
O1 C2 1.349(4) .
O1 C16 1.457(4) .
O2 C2 1.198(5) .
O3 C10 1.350(4) .
O3 C44 1.459(4) .
O4 C65 1.418(5) .
O4 C29 1.419(5) .
O5 C32 1.417(5) .
O5 C43 1.418(5) .
O6 C3 1.370(5) .
O6 C25 1.434(5) .
O7 C20 1.313(5) .
O7 C39 1.458(4) .
O8 C54 1.408(5) .
O8 C27 1.420(5) .
O9 C10 1.193(5) .
O10 C8 1.359(5) .
O10 C34 1.433(5) .
O11 C52 1.421(5) .
O11 C47 1.439(5) .
O12 C72 1.402(6) .
O12 C62 1.424(5) .
O13 C14 1.372(5) .
O13 C37 1.441(5) .
O14 C4 1.371(5) .
O14 C42 1.423(5) .
O15 C19 1.369(5) .
O15 C60 1.411(5) .
O16 C57 1.419(5) .
O16 C49 1.422(5) .
O17 C17 1.373(4) .
O17 C61 1.416(5) .
O18 C55 1.418(5) .
O18 C38 1.422(6) .
O19 C68 1.309(5) .
O19 C74 1.467(5) .
O20 C53 1.411(6) .
O20 C64 1.420(5) .
O21 C20 1.205(5) .
O22 C71 1.204(5) .
O23 C71 1.323(6) .
O23 C76 1.459(6) .
O24 C41 1.396(5) .
O24 C75 1.424(5) .
O25 C103 1.393(7) .
O25 C78 1.438(8) .
O26 C66 1.364(6) .
O26 C48 1.433(5) .
O27 C68 1.201(5) .
O28 C77 1.293(13) .
O28 C59 1.342(8) .
O29 C79 1.38(3) .
O29 C30 1.48(2) .
O30 C82 1.213(6) .
O31 C87 1.186(9) .
O32 C92 1.193(6) .
O33 C92 1.318(6) .
O33 C96 1.482(9) .
O33 C99 1.563(9) .
O34 C97 1.389(12) .
O34 C59 1.579(9) .
O35 C30 1.22(3) .
O35 C79 1.53(2) .
O36 C102 1.192(12) .
O36 C98 1.861(17) .
O37 C80 1.324(18) .
O37 C102 1.818(12) .
N C88 1.344(5) .
N C94 1.357(5) .
N C91 1.478(5) .
N2 C56 1.341(6) .
N2 C33 1.347(6) .
N2 C67 1.485(5) .
N34 C35 1.334(5) .
N34 C9 1.338(5) .
N40 C23 1.329(5) .
N40 C5 1.342(5) .
C1 C22 1.371(6) .
C1 C21 1.391(6) .
C1 C44 1.514(5) .
C2 C9 1.497(5) .
C3 C11 1.388(6) .
C3 C22 1.399(6) .
C4 C21 1.382(6) .
C4 C11 1.400(6) .
C5 C46 1.385(5) .
C5 C10 1.498(5) .
C6 C12 1.381(6) .
C6 C19 1.389(5) .
C6 H6 0.9300 .
C7 C17 1.382(6) .
C7 C8 1.401(5) .
C7 H7 0.9300 .
C8 C26 1.395(6) .
C9 C28 1.382(6) .
C11 H11 0.9300 .
C12 C13 1.385(6) .
C12 C16 1.510(5) .
C13 C14 1.393(6) .
C13 H13 0.9300 .
C14 C15 1.392(6) .
C15 C19 1.390(6) .
C15 H15 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C24 1.397(5) .
C18 C26 1.377(6) .
C18 C24 1.386(5) .
C18 C39 1.506(5) .
C20 C23 1.500(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C51 1.396(6) .
C24 H24 0.9300 .
C25 C54 1.489(6) .
C25 H25B 0.9700 .
C25 H25A 0.9700 .
C26 H26 0.9300 .
C27 C43 1.492(7) .
C27 H27B 0.9700 .
C27 H27A 0.9700 .
C28 C63 1.385(6) .
C28 H28 0.9300 .
C29 C34 1.496(6) .
C29 H29B 0.9700 .
C29 H29A 0.9700 .
C30 C60 1.496(7) .
C30 H30D 0.9700 .
C30 H30C 0.9700 .
C30 H30B 0.9700 .
C30 H30A 0.9700 .
C31 C36 1.380(6) .
C31 C69 1.398(6) .
C31 C71 1.497(6) .
C32 C65 1.503(6) .
C32 H32B 0.9700 .
C32 H32A 0.9700 .
C33 C36 1.365(6) .
C33 H33 0.9300 .
C34 H34B 0.9700 .
C34 H34A 0.9700 .
C35 C45 1.389(6) .
C35 C68 1.498(5) .
C36 H36 0.9300 .
C37 C49 1.493(6) .
C37 H37B 0.9700 .
C37 H37A 0.9700 .
C38 C47 1.500(6) .
C38 H38B 0.9700 .
C38 H38A 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C66 1.373(7) .
C40 C59 1.373(8) .
C40 H40 0.9300 .
C41 C61 1.492(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C55 1.512(7) .
C42 H42B 0.9700 .
C42 H42A 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44B 0.9700 .
C44 H44A 0.9700 .
C45 C63 1.384(6) .
C45 H45 0.9300 .
C46 C50 1.380(6) .
C46 H46 0.9300 .
C47 H47B 0.9700 .
C47 H47A 0.9700 .
C48 C64 1.487(7) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.373(6) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C75 1.488(7) .
C52 H52B 0.9700 .
C52 H52A 0.9700 .
C53 C62 1.497(7) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55B 0.9700 .
C55 H55A 0.9700 .
C56 C69 1.373(6) .
C56 H56 0.9300 .
C57 C72 1.512(6) .
C57 H57B 0.9700 .
C57 H57A 0.9700 .
C58 C73 1.369(7) .
C58 C70 1.371(8) .
C58 C74 1.498(6) .
C59 C73 1.392(7) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 H63 0.9300 .
C64 H64B 0.9700 .
C64 H64A 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C70 1.390(7) .
C67 C67 1.515(9) 2_545
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C69 H69 0.9300 .
C70 H70 0.9300 .
C72 H72B 0.9700 .
C72 H72A 0.9700 .
C73 H73 0.9300 .
C74 H74B 0.9700 .
C74 H74A 0.9700 .
C75 H75B 0.9700 .
C75 H75A 0.9700 .
C76 C81 1.426(9) .
C76 H76B 0.9700 .
C76 H76A 0.9700 .
C77 C80 1.520(15) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.474(10) .
C78 H78B 0.9700 .
C78 H78A 0.9700 .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 H81C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C82 C101 1.46(4) .
C82 C83 1.487(8) .
C82 C84 1.58(4) .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C83 H83A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C84 H84A 0.9600 .
C85 C87 1.490(10) .
C85 H85C 0.9600 .
C85 H85B 0.9600 .
C85 H85A 0.9600 .
C86 C87 1.515(12) .
C86 H86C 0.9600 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C88 C93 1.365(6) .
C88 H88 0.9300 .
C89 C90 1.393(6) .
C89 C93 1.394(6) .
C89 C92 1.506(6) .
C90 C94 1.365(6) .
C90 H90 0.9300 .
C91 C91 1.522(8) 2_766
C91 H91B 0.9700 .
C91 H91A 0.9700 .
C93 H93 0.9300 .
C94 H94 0.9300 .
C95 C99 1.084(14) .
C95 H95A 0.9600 .
C95 H95C 0.9600 .
C95 H95B 0.9600 .
C96 C100 1.515(14) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C97 C98 1.403(15) .
C97 H97B 0.9700 .
C97 H97A 0.9700 .
C98 H98B 0.9700 .
C98 H98A 0.9700 .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 H10J 0.9600 .
C100 H10K 0.9600 .
C100 H10L 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C101 H10A 0.9600 .
C102 C103 1.404(12) .
C102 H10F 0.9700 .
C102 H10G 0.9700 .
C102 H10E 0.9700 .
C102 H10D 0.9700 .
C103 H10H 0.9700 .
C103 H10I 0.9700 .
