#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:30:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180082 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052864.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_7052864
loop_
_publ_author_name
'Helttunen, Kaisa'
'Salorinne, Kirsi'
'Barboza, Tahnie'
'Barbosa, Hélène Campos'
'Suhonen, Aku'
'Nissinen, Maija'
_publ_section_title
;
 Cation binding resorcinarene bis-crowns: the effect of lower rim alkyl
 chain length on crystal packing and solid lipid nanoparticles
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              789
_journal_paper_doi               10.1039/c2nj20981k
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C56 H76 F12 K2 O14 P2'
_chemical_formula_weight         1341.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.7201(7)
_cell_length_b                   19.6013(5)
_cell_length_c                   19.4874(6)
_cell_measurement_reflns_used    6451
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.01
_cell_measurement_theta_min      2.63
_cell_volume                     12519.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17010
_diffrn_reflns_theta_full        67.01
_diffrn_reflns_theta_max         67.01
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         10802
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0788
_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)+(0.1081P)²+46.6676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                6451
_reflns_number_total             10802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20981k.txt
_cod_data_source_block           C2K2
_cod_original_cell_volume        12519.5(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.30667(14) 0.1659(2) 0.1854(2) 0.0269(10) Uani 1 1 d . . .
C2 C 0.26956(14) 0.1314(2) 0.1448(3) 0.0295(10) Uani 1 1 d . . .
H2 H 0.2691 0.0835 0.1521 0.035 Uiso 1 1 calc R . .
C3 C 0.23362(14) 0.1631(2) 0.0949(2) 0.0260(10) Uani 1 1 d . . .
C4 C 0.23502(14) 0.2338(2) 0.0878(2) 0.0278(10) Uani 1 1 d . . .
C5 C 0.27050(15) 0.2707(2) 0.1256(3) 0.0312(11) Uani 1 1 d . . .
H5 H 0.2707 0.3187 0.1185 0.037 Uiso 1 1 calc R . .
C6 C 0.30586(14) 0.2366(2) 0.1742(3) 0.0298(10) Uani 1 1 d . . .
C7 C 0.19410(14) 0.1262(2) 0.0470(3) 0.0298(10) Uani 1 1 d . . .
H7 H 0.1826 0.1467 -0.0056 0.036 Uiso 1 1 calc R . .
C8 C 0.16270(14) 0.1381(2) 0.0769(3) 0.0298(10) Uani 1 1 d . . .
C9 C 0.17368(15) 0.1329(2) 0.1550(3) 0.0299(10) Uani 1 1 d . A .
H9 H 0.2015 0.1243 0.1896 0.036 Uiso 1 1 calc R . .
C10 C 0.14559(14) 0.1397(2) 0.1850(3) 0.0297(10) Uani 1 1 d . A .
C11 C 0.10536(15) 0.1542(3) 0.1333(3) 0.0368(11) Uani 1 1 d . A .
C12 C 0.09395(16) 0.1628(3) 0.0549(3) 0.0434(13) Uani 1 1 d . A .
H12 H 0.0668 0.1754 0.0207 0.052 Uiso 1 1 calc R . .
C13 C 0.12211(15) 0.1529(3) 0.0272(3) 0.0369(11) Uani 1 1 d . . .
C14 C 0.15883(14) 0.1274(2) 0.2696(3) 0.0297(10) Uani 1 1 d . . .
H14 H 0.1366 0.1448 0.2812 0.036 Uiso 1 1 calc R . .
C15 C 0.19745(14) 0.1669(2) 0.3198(2) 0.0268(10) Uani 1 1 d . . .
C16 C 0.23537(14) 0.1367(2) 0.3620(2) 0.0267(10) Uani 1 1 d . . .
H16 H 0.2377 0.0887 0.3583 0.032 Uiso 1 1 calc R . .
C17 C 0.27009(14) 0.1734(2) 0.4096(2) 0.0266(10) Uani 1 1 d . . .
C18 C 0.26645(14) 0.2437(2) 0.4118(3) 0.0307(10) Uani 1 1 d . . .
C19 C 0.22941(15) 0.2762(2) 0.3718(3) 0.0340(11) Uani 1 1 d . . .
H19 H 0.2273 0.3242 0.3755 0.041 Uiso 1 1 calc R . .
C20 C 0.19535(14) 0.2377(2) 0.3260(2) 0.0286(10) Uani 1 1 d . . .
C21 C 0.31152(14) 0.1411(2) 0.4597(3) 0.0301(10) Uani 1 1 d . . .
H21 H 0.3224 0.1635 0.5112 0.036 Uiso 1 1 calc R . .
C22 C 0.34207(14) 0.1543(2) 0.4286(3) 0.0290(10) Uani 1 1 d . . .
C23 C 0.33175(14) 0.1423(2) 0.3521(2) 0.0275(10) Uani 1 1 d . . .
H23 H 0.3045 0.1295 0.3187 0.033 Uiso 1 1 calc R . .
C24 C 0.35928(14) 0.1482(2) 0.3216(3) 0.0291(10) Uani 1 1 d . . .
C25 C 0.39918(16) 0.1673(3) 0.3710(3) 0.0434(13) Uani 1 1 d . . .
C26 C 0.41069(16) 0.1821(3) 0.4482(3) 0.0465(14) Uani 1 1 d . . .
H26 H 0.4376 0.1972 0.4809 0.056 Uiso 1 1 calc R . .
C27 C 0.38218(16) 0.1744(3) 0.4770(3) 0.0386(12) Uani 1 1 d . . .
C28 C 0.34639(14) 0.1303(2) 0.2374(3) 0.0293(10) Uani 1 1 d . . .
H28 H 0.3679 0.1481 0.2241 0.035 Uiso 1 1 calc R . .
C29 C 0.19863(16) 0.0490(2) 0.0371(3) 0.0353(11) Uani 1 1 d . . .
H29A H 0.2119 0.0275 0.0886 0.042 Uiso 1 1 calc R . .
H29B H 0.1711 0.0287 0.0089 0.042 Uiso 1 1 calc R . .
C30 C 0.22340(18) 0.0326(3) -0.0057(3) 0.0474(14) Uani 1 1 d . . .
H30A H 0.2102 0.0528 -0.0572 0.071 Uiso 1 1 calc R . .
H30B H 0.2251 -0.0170 -0.0100 0.071 Uiso 1 1 calc R . .
H30C H 0.2509 0.0514 0.0226 0.071 Uiso 1 1 calc R . .
C31 C 0.16274(16) 0.0503(2) 0.2859(3) 0.0394(12) Uani 1 1 d . . .
H31A H 0.1822 0.0305 0.2689 0.047 Uiso 1 1 calc R . .
H31B H 0.1738 0.0426 0.3419 0.047 Uiso 1 1 calc R . .
C32 C 0.1224(2) 0.0151(3) 0.2450(5) 0.083(3) Uani 1 1 d . . .
H32A H 0.1039 0.0315 0.2653 0.124 Uiso 1 1 calc R . .
H32B H 0.1262 -0.0342 0.2531 0.124 Uiso 1 1 calc R . .
H32C H 0.1106 0.0251 0.1899 0.124 Uiso 1 1 calc R . .
C33 C 0.30878(16) 0.0636(2) 0.4728(3) 0.0377(12) Uani 1 1 d . . .
H33A H 0.2878 0.0559 0.4907 0.045 Uiso 1 1 calc R . .
H33B H 0.3000 0.0394 0.4233 0.045 Uiso 1 1 calc R . .
C34 C 0.34906(19) 0.0341(3) 0.5313(4) 0.0587(16) Uani 1 1 d . . .
H34A H 0.3702 0.0428 0.5147 0.088 Uiso 1 1 calc R . .
H34B H 0.3461 -0.0152 0.5357 0.088 Uiso 1 1 calc R . .
H34C H 0.3569 0.0557 0.5814 0.088 Uiso 1 1 calc R . .
C35 C 0.34494(15) 0.0525(2) 0.2272(3) 0.0376(12) Uani 1 1 d . . .
H35A H 0.3254 0.0331 0.2441 0.045 Uiso 1 1 calc R . .
H35B H 0.3347 0.0418 0.1719 0.045 Uiso 1 1 calc R . .
C36 C 0.3860(2) 0.0187(3) 0.2718(4) 0.070(2) Uani 1 1 d . . .
H36A H 0.4054 0.0371 0.2548 0.106 Uiso 1 1 calc R . .
H36B H 0.3833 -0.0306 0.2627 0.106 Uiso 1 1 calc R . .
H36C H 0.3960 0.0278 0.3268 0.106 Uiso 1 1 calc R . .
C37 C 0.34814(18) 0.3337(3) 0.1874(3) 0.0484(14) Uani 1 1 d . . .
H37A H 0.3416 0.3284 0.1331 0.073 Uiso 1 1 calc R . .
H37B H 0.3765 0.3485 0.2165 0.073 Uiso 1 1 calc R . .
H37C H 0.3300 0.3679 0.1924 0.073 Uiso 1 1 calc R . .
C38 C 0.0717(2) 0.1601(5) -0.1027(3) 0.081(2) Uani 1 1 d . . .
H38A H 0.0574 0.1208 -0.0952 0.121 Uiso 1 1 calc R . .
H38B H 0.0693 0.1590 -0.1548 0.121 Uiso 1 1 calc R . .
H38C H 0.0594 0.2023 -0.0956 0.121 Uiso 1 1 calc R . .
C39 C 0.14876(18) 0.3296(3) 0.3080(3) 0.0523(15) Uani 1 1 d . . .
H39A H 0.1536 0.3236 0.3614 0.078 Uiso 1 1 calc R . .
H39B H 0.1201 0.3414 0.2760 0.078 Uiso 1 1 calc R . .
H39C H 0.1662 0.3663 0.3054 0.078 Uiso 1 1 calc R . .
C40 C 0.4325(2) 0.1791(5) 0.6081(4) 0.096(3) Uani 1 1 d . . .
H40A H 0.4441 0.1387 0.5956 0.144 Uiso 1 1 calc R . .
H40B H 0.4334 0.1731 0.6589 0.144 Uiso 1 1 calc R . .
H40C H 0.4483 0.2195 0.6087 0.144 Uiso 1 1 calc R . .
C41 C 0.19774(15) 0.3277(2) 0.0050(3) 0.0327(11) Uani 1 1 d . . .
H41A H 0.2150 0.3237 -0.0219 0.039 Uiso 1 1 calc R . .
H41B H 0.2083 0.3654 0.0428 0.039 Uiso 1 1 calc R . .
C42 C 0.15395(17) 0.3406(3) -0.0516(3) 0.0413(12) Uani 1 1 d . . .
H42A H 0.1524 0.3782 -0.0867 0.050 Uiso 1 1 calc R . .
H42B H 0.1420 0.2992 -0.0827 0.050 Uiso 1 1 calc R . .
C44 C 0.09062(18) 0.3770(3) -0.0593(4) 0.0587(16) Uani 1 1 d . . .
H44A H 0.0752 0.3368 -0.0892 0.070 Uiso 1 1 calc R . .
H44B H 0.0899 0.4127 -0.0958 0.070 Uiso 1 1 calc R . .
C45 C 0.0720(2) 0.4030(4) -0.0104(4) 0.0684(19) Uani 1 1 d . . .
H45A H 0.0883 0.4418 0.0208 0.082 Uiso 1 1 calc R . .
H45B H 0.0441 0.4198 -0.0438 0.082 Uiso 1 1 calc R . .
C47 C 0.0479(2) 0.3733(4) 0.0803(5) 0.080(2) Uani 1 1 d . . .
H47A H 0.0199 0.3873 0.0440 0.096 Uiso 1 1 calc R . .
H47B H 0.0618 0.4125 0.1141 0.096 Uiso 1 1 calc R . .
C48 C 0.0467(3) 0.3122(4) 0.1286(5) 0.097(3) Uani 1 1 d . . .
H48A H 0.0739 0.2904 0.1542 0.116 Uiso 1 1 calc R . .
H48B H 0.0390 0.3276 0.1686 0.116 Uiso 1 1 calc R . .
C50 C 0.0106(2) 0.2057(4) 0.1171(4) 0.075(2) Uani 1 1 d . . .
H50A H 0.0159 0.2197 0.1696 0.090 Uiso 1 1 calc R . .
H50B H -0.0181 0.1904 0.0895 0.090 Uiso 1 1 calc R . .
C51 C 0.03727(19) 0.1499(4) 0.1221(4) 0.074(2) Uani 1 1 d . . .
H51A H 0.0299 0.1102 0.1447 0.089 Uiso 1 1 calc R . .
H51B H 0.0319 0.1371 0.0692 0.089 Uiso 1 1 calc R . .
C52 C 0.29926(16) 0.3427(2) 0.4879(3) 0.0389(12) Uani 1 1 d . . .
H52A H 0.2825 0.3374 0.5156 0.047 Uiso 1 1 calc R . .
H52B H 0.2865 0.3777 0.4474 0.047 Uiso 1 1 calc R . .
C53 C 0.34201(18) 0.3631(3) 0.5427(3) 0.0496(14) Uani 1 1 d . . .
H53A H 0.3414 0.4015 0.5752 0.059 Uiso 1 1 calc R . .
H53B H 0.3564 0.3244 0.5767 0.059 Uiso 1 1 calc R . .
C55 C 0.4024(2) 0.4112(4) 0.5484(4) 0.077(2) Uani 1 1 d . . .
H55A H 0.4203 0.3753 0.5827 0.093 Uiso 1 1 calc R . .
H55B H 0.3998 0.4480 0.5806 0.093 Uiso 1 1 calc R . .
C56 C 0.4199(2) 0.4384(4) 0.4997(5) 0.086(2) Uani 1 1 d . A .
H56A H 0.4010 0.4721 0.4632 0.103 Uiso 1 1 calc R . .
H56B H 0.4461 0.4616 0.5319 0.103 Uiso 1 1 calc R . .
C58 C 0.4498(2) 0.4074(4) 0.4216(5) 0.085(2) Uani 1 1 d D A .
H58A H 0.4738 0.4331 0.4586 0.102 Uiso 1 1 calc R . .
H58B H 0.4330 0.4386 0.3789 0.102 Uiso 1 1 calc R . .
C59 C 0.4634(3) 0.3489(4) 0.3910(6) 0.122(4) Uani 1 1 d D . .
H59A H 0.4382 0.3338 0.3460 0.146 Uiso 0.513(8) 1 calc PR A 1
H59B H 0.4804 0.3700 0.3694 0.146 Uiso 0.513(8) 1 calc PR A 1
H59C H 0.4780 0.3659 0.3624 0.146 Uiso 0.487(8) 1 calc PR A 2
H59D H 0.4826 0.3206 0.4343 0.146 Uiso 0.487(8) 1 calc PR A 2
O60A O 0.4835(3) 0.2885(4) 0.4232(5) 0.066(3) Uani 0.513(8) 1 d PD A 1
C61A C 0.4949(3) 0.2364(6) 0.3876(8) 0.069(4) Uani 0.513(8) 1 d PD A 1
H61A H 0.5220 0.2174 0.4226 0.083 Uiso 0.513(8) 1 calc PR A 1
H61B H 0.4955 0.2527 0.3400 0.083 Uiso 0.513(8) 1 calc PR A 1
O60B O 0.4323(3) 0.3114(4) 0.3454(4) 0.050(2) Uani 0.487(8) 1 d PD A 2
C61B C 0.4493(4) 0.2567(5) 0.3190(7) 0.063(4) Uani 0.487(8) 1 d PD A 2
H61C H 0.4734 0.2747 0.3151 0.076 Uiso 0.487(8) 1 calc PR A 2
H61D H 0.4289 0.2441 0.2664 0.076 Uiso 0.487(8) 1 calc PR A 2
C62 C 0.4630(2) 0.1869(4) 0.3708(5) 0.086(3) Uani 1 1 d D . .
H62A H 0.4738 0.1502 0.3502 0.103 Uiso 0.513(8) 1 calc PR A 1
H62B H 0.4705 0.1720 0.4241 0.103 Uiso 0.513(8) 1 calc PR A 1
H62C H 0.4809 0.1566 0.3585 0.103 Uiso 0.487(8) 1 calc PR A 2
H62D H 0.4746 0.1950 0.4268 0.103 Uiso 0.487(8) 1 calc PR A 2
O4 O 0.19776(10) 0.26472(15) 0.04278(19) 0.0337(8) Uani 1 1 d . . .
O6 O 0.34264(10) 0.27017(16) 0.21674(18) 0.0361(8) Uani 1 1 d . . .
O11 O 0.07868(11) 0.1615(2) 0.1644(2) 0.0580(11) Uani 1 1 d . . .
O13 O 0.11294(11) 0.1577(2) -0.04889(19) 0.0556(11) Uani 1 1 d . . .
O18 O 0.30207(10) 0.27901(16) 0.45445(19) 0.0364(8) Uani 1 1 d . . .
O20 O 0.15799(10) 0.26795(16) 0.28100(19) 0.0370(8) Uani 1 1 d . . .
O25 O 0.42589(12) 0.1686(3) 0.3400(2) 0.0871(18) Uani 1 1 d . A .
O27 O 0.39146(11) 0.1875(2) 0.55212(19) 0.0539(10) Uani 1 1 d . . .
O43 O 0.13196(11) 0.35828(19) -0.0097(2) 0.0460(9) Uani 1 1 d . . .
O46 O 0.07021(13) 0.3521(2) 0.0385(3) 0.0655(12) Uani 1 1 d . . .
O49 O 0.01669(15) 0.2635(3) 0.0774(3) 0.0806(15) Uani 1 1 d . . .
O54 O 0.36287(11) 0.38319(19) 0.4992(2) 0.0491(10) Uani 1 1 d . . .
O57 O 0.42658(14) 0.3840(3) 0.4585(3) 0.0779(14) Uani 1 1 d . . .
K1 K 0.15349(4) 0.29859(6) 0.12916(7) 0.0476(3) Uani 1 1 d . . .
K2 K 0.34910(5) 0.31121(6) 0.36933(7) 0.0552(4) Uani 1 1 d . A .
P1 P 0.0000 0.01000(12) 0.7500 0.0650(7) Uani 1 2 d S . .
F11 F 0.0000 0.0916(3) 0.7500 0.0738(16) Uani 1 2 d S . .
F12 F 0.00304(19) 0.0101(3) 0.6718(3) 0.1105(17) Uani 1 1 d . . .
F13 F 0.04786(17) 0.0116(3) 0.7969(4) 0.137(2) Uani 1 1 d . . .
F14 F 0.0000 -0.0700(3) 0.7500 0.176(5) Uani 1 2 d S . .
P2 P 0.0000 0.48775(15) 0.2500 0.0754(8) Uani 1 2 d S . .
F21 F 0.0087(2) 0.4835(6) 0.1807(4) 0.208(4) Uani 1 1 d . . .
F22 F 0.04635(17) 0.4874(4) 0.3080(4) 0.150(2) Uani 1 1 d . . .
F23 F 0.0000 0.4071(4) 0.2500 0.160(4) Uani 1 2 d S . .
F24 F 0.0000 0.5650(5) 0.2500 0.264(8) Uani 1 2 d S . .
P3 P 0.24455(5) 0.42521(7) 0.23978(8) 0.0428(4) Uani 1 1 d D . .
F31 F 0.24791(11) 0.50459(15) 0.24358(19) 0.0572(9) Uani 1 1 d D . .
F32 F 0.25590(12) 0.42479(15) 0.16981(19) 0.0602(10) Uani 1 1 d . . .
F35 F 0.23369(12) 0.42576(15) 0.30997(19) 0.0607(10) Uani 1 1 d . . .
F33A F 0.2916(4) 0.4206(10) 0.2995(12) 0.143(10) Uani 0.60(4) 1 d PD A 1
F34A F 0.2475(12) 0.3435(4) 0.2430(16) 0.127(8) Uani 0.60(4) 1 d PD A 1
F36A F 0.1983(3) 0.4280(8) 0.1824(7) 0.115(7) Uani 0.60(4) 1 d PD A 1
F33B F 0.2906(4) 0.4153(7) 0.2947(13) 0.058(6) Uani 0.40(4) 1 d PD A 2
F34B F 0.2321(6) 0.3460(6) 0.2263(12) 0.061(5) Uani 0.40(4) 1 d PD A 2
F36B F 0.1960(3) 0.4360(7) 0.1808(11) 0.090(8) Uani 0.40(4) 1 d PD A 2
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'
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'
K K 0.3868 1.0657 '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
C6 C1 C2 116.2(4) . .
C6 C1 C28 120.4(4) . .
C2 C1 C28 123.4(4) . .
C3 C2 C1 123.7(4) . .
C2 C3 C4 116.7(4) . .
C2 C3 C7 124.4(4) . .
C4 C3 C7 118.8(4) . .
C5 C4 O4 122.2(4) . .
C5 C4 C3 122.5(4) . .
O4 C4 C3 115.3(4) . .
C4 C5 C6 118.7(4) . .
C5 C6 O6 122.5(4) . .
C5 C6 C1 122.1(4) . .
O6 C6 C1 115.3(4) . .
C3 C7 C8 111.8(4) . .
C3 C7 C29 114.8(4) . .
C8 C7 C29 109.8(4) . .
C9 C8 C13 117.8(4) . .
C9 C8 C7 120.7(4) . .
C13 C8 C7 121.5(4) . .
C9 C8 K1 76.0(3) . .
C13 C8 K1 78.1(3) . .
C7 C8 K1 117.0(3) . .
C8 C9 C10 123.0(4) . .
C8 C9 K1 80.0(3) . .
C10 C9 K1 79.3(3) . .
C11 C10 C9 117.3(4) . .
C11 C10 C14 122.4(4) . .
C9 C10 C14 120.2(4) . .
C11 C10 K1 78.1(3) . .
C9 C10 K1 76.4(3) . .
C14 C10 K1 118.0(3) . .
O11 C11 C10 116.0(4) . .
O11 C11 C12 123.2(5) . .
C10 C11 C12 120.8(5) . .
O11 C11 K1 114.3(3) . .
C10 C11 K1 77.9(3) . .
C12 C11 K1 76.9(3) . .
C13 C12 C11 120.1(5) . .
C13 C12 K1 79.7(3) . .
C11 C12 K1 78.9(3) . .
O13 C13 C12 123.5(5) . .
O13 C13 C8 115.5(4) . .
C12 C13 C8 120.9(5) . .
O13 C13 K1 115.6(3) . .
C12 C13 K1 76.6(3) . .
C8 C13 K1 78.0(3) . .
C10 C14 C15 111.6(4) . .
C10 C14 C31 109.6(4) . .
C15 C14 C31 113.2(4) . .
C16 C15 C20 116.8(4) . .
C16 C15 C14 123.9(4) . .
C20 C15 C14 119.3(4) . .
C15 C16 C17 123.1(4) . .
C18 C17 C16 117.5(4) . .
C18 C17 C21 118.3(4) . .
C16 C17 C21 124.1(4) . .
O18 C18 C19 122.2(4) . .
O18 C18 C17 116.1(4) . .
C19 C18 C17 121.7(4) . .
C18 C19 C20 118.9(4) . .
O20 C20 C19 121.5(4) . .
O20 C20 C15 116.6(4) . .
C19 C20 C15 121.8(4) . .
C22 C21 C17 112.1(4) . .
C22 C21 C33 110.3(4) . .
C17 C21 C33 113.1(4) . .
C23 C22 C27 117.8(4) . .
C23 C22 C21 120.6(4) . .
C27 C22 C21 121.5(4) . .
C23 C22 K2 79.0(3) . .
C27 C22 K2 75.6(3) . .
C21 C22 K2 118.8(3) . .
C22 C23 C24 123.3(4) . .
C22 C23 K2 77.2(3) . .
C24 C23 K2 79.6(3) . .
C23 C24 C25 117.8(4) . .
C23 C24 C28 120.5(4) . .
C25 C24 C28 121.6(4) . .
C23 C24 K2 76.6(3) . .
C25 C24 K2 76.6(3) . .
C28 C24 K2 119.4(3) . .
O25 C25 C24 116.1(5) . .
O25 C25 C26 123.0(5) . .
C24 C25 C26 120.9(5) . .
O25 C25 K2 118.6(4) . .
C24 C25 K2 79.6(3) . .
C26 C25 K2 74.6(3) . .
C25 C26 C27 119.4(5) . .
C25 C26 K2 81.1(3) . .
C27 C26 K2 77.8(3) . .
O27 C27 C22 116.8(5) . .
O27 C27 C26 122.5(5) . .
C22 C27 C26 120.7(5) . .
O27 C27 K2 111.9(3) . .
C22 C27 K2 80.0(3) . .
C26 C27 K2 77.6(3) . .
C1 C28 C24 110.5(4) . .
C1 C28 C35 113.8(4) . .
C24 C28 C35 110.1(4) . .
C30 C29 C7 113.6(4) . .
C32 C31 C14 111.4(5) . .
C34 C33 C21 112.6(4) . .
C36 C35 C28 113.1(4) . .
O4 C41 C42 105.9(4) . .
O4 C41 K1 53.3(2) . .
C42 C41 K1 81.9(3) . .
O43 C42 C41 108.3(4) . .
O43 C44 C45 108.0(5) . .
O46 C45 C44 111.5(5) . .
O46 C47 C48 107.4(6) . .
O49 C48 C47 108.3(7) . .
C51 C50 O49 111.5(6) . .
O11 C51 C50 116.5(7) . .
O18 C52 C53 106.8(4) . .
O54 C53 C52 108.7(4) . .
O54 C55 C56 108.2(6) . .
O57 C56 C55 109.3(6) . .
O57 C58 C59 110.0(6) . .
O60B C59 O60A 87.2(7) . .
O60B C59 C58 111.1(7) . .
O60A C59 C58 133.5(9) . .
C59 O60A C61A 128.1(9) . .
O60A C61A C62 102.0(8) . .
C59 O60B C61B 106.0(9) . .
C59 O60B K2 118.9(6) . .
C61B O60B K2 128.7(7) . .
O60B C61B C62 117.5(8) . .
O25 C62 C61A 152.6(9) . .
O25 C62 C61B 88.7(7) . .
C61A C62 C61B 64.6(8) . .
C4 O4 C41 118.2(3) . .
C4 O4 K1 112.6(2) . .
C41 O4 K1 103.3(2) . .
C6 O6 C37 116.7(4) . .
C6 O6 K2 109.9(3) . .
C37 O6 K2 101.7(3) . .
C11 O11 C51 122.1(5) . .
C13 O13 C38 117.9(5) . .
C18 O18 C52 117.9(4) . .
C18 O18 K2 113.9(3) . .
C52 O18 K2 104.5(3) . .
C20 O20 C39 117.7(4) . .
C20 O20 K1 108.3(3) . .
C39 O20 K1 106.5(3) . .
C62 O25 C25 129.0(5) . .
C27 O27 C40 117.9(5) . .
C42 O43 C44 112.2(4) . .
C42 O43 K1 118.7(3) . .
C44 O43 K1 121.7(3) . .
C45 O46 C47 112.9(5) . .
C45 O46 K1 107.8(3) . .
C47 O46 K1 117.4(4) . .
C50 O49 C48 113.4(6) . .
C53 O54 C55 111.1(4) . .
C53 O54 K2 118.7(3) . .
C55 O54 K2 121.5(4) . .
C58 O57 C56 109.9(6) . .
C58 O57 K2 119.9(5) . .
C56 O57 K2 109.2(4) . .
O43 K1 F34B 106.2(4) . .
O43 K1 O4 60.48(10) . .
F34B K1 O4 78.0(5) . .
O43 K1 F36A 81.1(3) . .
F34B K1 F36A 40.1(4) . .
O4 K1 F36A 91.8(3) . .
O43 K1 O46 59.55(12) . .
F34B K1 O46 139.5(3) . .
O4 K1 O46 115.81(12) . .
F36A K1 O46 99.7(3) . .
O43 K1 O20 161.07(11) . .
F34B K1 O20 79.3(5) . .
O4 K1 O20 138.09(10) . .
F36A K1 O20 93.0(3) . .
O46 K1 O20 104.31(12) . .
O43 K1 F36B 79.9(4) . .
F34B K1 F36B 42.7(4) . .
O4 K1 F36B 93.2(4) . .
F36A K1 F36B 2.7(4) . .
O46 K1 F36B 97.0(2) . .
O20 K1 F36B 93.5(4) . .
O43 K1 F34A 107.7(2) . .
F34B K1 F34A 3.8(5) . .
O4 K1 F34A 76.1(3) . .
F36A K1 F34A 43.8(3) . .
O46 K1 F34A 143.4(3) . .
O20 K1 F34A 79.0(2) . .
F36B K1 F34A 46.5(3) . .
O43 K1 C9 121.14(11) . .
F34B K1 C9 97.5(3) . .
O4 K1 C9 73.64(10) . .
F36A K1 C9 137.6(3) . .
O46 K1 C9 122.61(13) . .
O20 K1 C9 74.98(10) . .
F36B K1 C9 140.2(2) . .
F34A K1 C9 93.7(3) . .
O43 K1 C12 94.12(13) . .
F34B K1 C12 146.4(3) . .
O4 K1 C12 89.69(12) . .
F36A K1 C12 173.5(3) . .
O46 K1 C12 73.96(13) . .
O20 K1 C12 90.13(12) . .
F36B K1 C12 170.9(2) . .
F34A K1 C12 142.6(3) . .
C9 K1 C12 48.87(12) . .
O43 K1 C10 133.92(12) . .
F34B K1 C10 107.6(4) . .
O4 K1 C10 97.42(10) . .
F36A K1 C10 143.3(3) . .
O46 K1 C10 107.83(13) . .
O20 K1 C10 57.28(10) . .
F36B K1 C10 145.1(3) . .
F34A K1 C10 104.4(3) . .
C9 K1 C10 24.25(11) . .
C12 K1 C10 42.58(12) . .
O43 K1 C11 117.84(12) . .
F34B K1 C11 131.0(4) . .
O4 K1 C11 105.09(11) . .
F36A K1 C11 159.1(3) . .
O46 K1 C11 84.21(13) . .
O20 K1 C11 66.18(11) . .
F36B K1 C11 159.1(5) . .
F34A K1 C11 128.0(3) . .
C9 K1 C11 41.86(12) . .
C12 K1 C11 24.18(12) . .
C10 K1 C11 23.92(12) . .
O54 K2 F33B 83.4(5) . .
O54 K2 F33A 81.0(5) . .
F33B K2 F33A 2.5(7) . .
O54 K2 O57 58.61(14) . .
F33B K2 O57 105.1(3) . .
F33A K2 O57 103.0(4) . .
O54 K2 O18 60.12(10) . .
F33B K2 O18 86.7(5) . .
F33A K2 O18 86.3(5) . .
O57 K2 O18 115.21(13) . .
O54 K2 O6 163.40(11) . .
F33B K2 O6 88.9(5) . .
F33A K2 O6 91.0(5) . .
O57 K2 O6 109.85(13) . .
O18 K2 O6 134.29(10) . .
O54 K2 C26 99.40(13) . .
F33B K2 C26 175.4(3) . .
F33A K2 C26 177.1(4) . .
O57 K2 C26 79.56(14) . .
O18 K2 C26 91.49(12) . .
O6 K2 C26 89.27(12) . .
O54 K2 C27 88.23(12) . .
F33B K2 C27 152.9(5) . .
F33A K2 C27 152.9(5) . .
O57 K2 C27 92.18(13) . .
O18 K2 C27 66.91(11) . .
O6 K2 C27 104.89(11) . .
C26 K2 C27 24.65(13) . .
O54 K2 O60B 109.52(17) . .
F33B K2 O60B 117.5(5) . .
F33A K2 O60B 117.5(5) . .
O57 K2 O60B 51.12(18) . .
O18 K2 O60B 153.53(16) . .
O6 K2 O60B 61.38(15) . .
C26 K2 O60B 65.11(17) . .
C27 K2 O60B 89.53(17) . .
O54 K2 C22 99.53(12) . .
F33B K2 C22 132.9(4) . .
F33A K2 C22 134.0(4) . .
O57 K2 C22 116.54(13) . .
O18 K2 C22 56.77(10) . .
O6 K2 C22 96.48(10) . .
C26 K2 C22 43.17(12) . .
C27 K2 C22 24.41(12) . .
O60B K2 C22 105.76(16) . .
O54 K2 C23 123.21(12) . .
F33B K2 C23 126.2(3) . .
F33A K2 C23 128.3(4) . .
O57 K2 C23 128.68(13) . .
O18 K2 C23 73.31(10) . .
O6 K2 C23 73.05(10) . .
C26 K2 C23 49.14(12) . .
C27 K2 C23 42.06(11) . .
O60B K2 C23 97.65(17) . .
C22 K2 C23 23.85(10) . .
O54 K2 C25 123.46(13) . .
F33B K2 C25 153.1(5) . .
F33A K2 C25 155.5(5) . .
O57 K2 C25 91.26(14) . .
O18 K2 C25 105.74(11) . .
O6 K2 C25 65.21(11) . .
C26 K2 C25 24.27(13) . .
C27 K2 C25 42.64(12) . .
O60B K2 C25 57.54(17) . .
C22 K2 C25 49.46(12) . .
C23 K2 C25 41.56(12) . .
F14 P1 F13 91.2(3) . .
F14 P1 F13 91.2(3) . 2_556
F13 P1 F13 177.7(5) . 2_556
F14 P1 F12 90.0(2) . .
F13 P1 F12 90.8(3) . .
F13 P1 F12 89.2(3) 2_556 .
F14 P1 F12 90.0(2) . 2_556
F13 P1 F12 89.2(3) . 2_556
F13 P1 F12 90.8(3) 2_556 2_556
F12 P1 F12 179.9(4) . 2_556
F14 P1 F11 180.000(1) . .
F13 P1 F11 88.8(3) . .
F13 P1 F11 88.8(3) 2_556 .
F12 P1 F11 90.0(2) . .
F12 P1 F11 90.0(2) 2_556 .
F24 P2 F21 93.2(4) . 2
F24 P2 F21 93.1(4) . .
F21 P2 F21 173.7(9) 2 .
F24 P2 F22 90.3(3) . 2
F21 P2 F22 92.6(4) 2 2
F21 P2 F22 87.4(4) . 2
F24 P2 F22 90.3(3) . .
F21 P2 F22 87.4(4) 2 .
F21 P2 F22 92.6(4) . .
F22 P2 F22 179.5(6) 2 .
F24 P2 F23 180.000(2) . .
F21 P2 F23 86.8(4) 2 .
F21 P2 F23 86.9(4) . .
F22 P2 F23 89.7(3) 2 .
F22 P2 F23 89.7(3) . .
F33B P3 F36A 174.6(7) . .
F33B P3 F31 93.1(5) . .
F36A P3 F31 92.1(6) . .
F33B P3 F35 91.5(10) . .
F36A P3 F35 90.1(5) . .
F31 P3 F35 89.86(17) . .
F36A P3 F33A 178.4(10) . .
F31 P3 F33A 89.2(7) . .
F35 P3 F33A 89.0(9) . .
F33B P3 F32 88.0(10) . .
F36A P3 F32 90.4(5) . .
F31 P3 F32 90.02(17) . .
F35 P3 F32 179.5(2) . .
F33A P3 F32 90.5(9) . .
F33B P3 F34A 79.4(15) . .
F36A P3 F34A 95.4(13) . .
F31 P3 F34A 172.5(15) . .
F35 P3 F34A 90.6(5) . .
F33A P3 F34A 83.3(13) . .
F32 P3 F34A 89.4(5) . .
F33B P3 F34B 97.7(8) . .
F36A P3 F34B 77.2(8) . .
F31 P3 F34B 169.2(7) . .
F35 P3 F34B 89.0(8) . .
F33A P3 F34B 101.5(9) . .
F32 P3 F34B 91.2(8) . .
F33B P3 F36B 179.2(13) . .
F31 P3 F36B 86.7(5) . .
F35 P3 F36B 89.3(9) . .
F33A P3 F36B 175.5(9) . .
F32 P3 F36B 91.2(9) . .
F34A P3 F36B 100.8(14) . .
F34B P3 F36B 82.5(8) . .
P3 F33A K2 135.2(11) . .
P3 F34A K1 102.2(17) . .
P3 F36A K1 118.5(8) . .
P3 F33B K2 141.2(8) . .
P3 F34B K1 124.2(10) . .
P3 F36B K1 110.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.401(6) .
C1 C2 1.403(6) .
C1 C28 1.520(6) .
C2 C3 1.385(6) .
C3 C4 1.395(6) .
C3 C7 1.510(6) .
C4 C5 1.379(7) .
C4 O4 1.388(5) .
C5 C6 1.386(7) .
C6 O6 1.391(6) .
C7 C8 1.527(6) .
C7 C29 1.544(6) .
C8 C9 1.392(6) .
C8 C13 1.393(7) .
C8 K1 3.369(5) .
C9 C10 1.403(6) .
C9 K1 3.319(5) .
C10 C11 1.391(7) .
C10 C14 1.513(6) .
C10 K1 3.355(4) .
C11 O11 1.372(6) .
C11 C12 1.402(7) .
C11 K1 3.358(5) .
C12 C13 1.378(7) .
C12 K1 3.333(6) .
C13 O13 1.369(6) .
C13 K1 3.371(5) .
C14 C15 1.522(6) .
C14 C31 1.536(6) .
C15 C16 1.391(6) .
C15 C20 1.397(6) .
C16 C17 1.391(6) .
C17 C18 1.387(6) .
C17 C21 1.526(6) .
C18 O18 1.379(6) .
C18 C19 1.381(7) .
C19 C20 1.387(7) .
C20 O20 1.385(5) .
C21 C22 1.517(6) .
C21 C33 1.549(6) .
C22 C23 1.384(6) .
C22 C27 1.401(7) .
C22 K2 3.337(5) .
C23 C24 1.390(6) .
C23 K2 3.359(4) .
C24 C25 1.394(7) .
C24 C28 1.528(6) .
C24 K2 3.396(5) .
C25 O25 1.365(6) .
C25 C26 1.398(7) .
C25 K2 3.360(6) .
C26 C27 1.401(7) .
C26 K2 3.279(6) .
C27 O27 1.370(6) .
C27 K2 3.281(5) .
C28 C35 1.536(6) .
C29 C30 1.520(7) .
C31 C32 1.498(8) .
C33 C34 1.517(7) .
C35 C36 1.512(8) .
C37 O6 1.422(6) .
C38 O13 1.402(7) .
C39 O20 1.419(6) .
C40 O27 1.416(7) .
C41 O4 1.436(5) .
C41 C42 1.506(7) .
C41 K1 3.515(5) .
C42 O43 1.425(6) .
C44 O43 1.432(7) .
C44 C45 1.491(9) .
C45 O46 1.402(8) .
C47 O46 1.452(8) .
C47 C48 1.536(11) .
C48 O49 1.459(8) .
C50 C51 1.441(10) .
C50 O49 1.444(8) .
C51 O11 1.383(7) .
C52 O18 1.433(5) .
C52 C53 1.502(7) .
C53 O54 1.429(7) .
C55 O54 1.439(7) .
C55 C56 1.466(10) .
C56 O57 1.421(9) .
C58 O57 1.417(8) .
C58 C59 1.479(8) .
C59 O60B 1.310(8) .
C59 O60A 1.386(8) .
O60A C61A 1.402(9) .
C61A C62 1.442(9) .
O60B C61B 1.444(9) .
O60B K2 3.294(8) .
C61B C62 1.640(9) .
C62 O25 1.267(7) .
O4 K1 2.896(3) .
O6 K2 2.985(3) .
O18 K2 2.952(4) .
O20 K1 2.950(4) .
O43 K1 2.719(4) .
O46 K1 2.950(4) .
O54 K2 2.739(4) .
O57 K2 2.948(5) .
K1 F34B 2.801(16) .
K1 F36A 2.945(11) .
K1 F36B 3.047(13) .
K1 F34A 3.27(4) .
K2 F33B 2.841(9) .
K2 F33A 2.883(11) .
P1 F14 1.569(7) .
P1 F13 1.574(6) .
P1 F13 1.574(6) 2_556
P1 F12 1.577(4) .
P1 F12 1.577(4) 2_556
P1 F11 1.600(6) .
P2 F24 1.514(10) .
P2 F21 1.525(6) 2
P2 F21 1.525(6) .
P2 F22 1.562(6) 2
P2 F22 1.562(6) .
P2 F23 1.580(9) .
P3 F33B 1.553(10) .
P3 F36A 1.558(9) .
P3 F31 1.560(3) .
P3 F35 1.588(3) .
P3 F33A 1.593(11) .
P3 F32 1.595(3) .
P3 F34A 1.604(9) .
P3 F34B 1.607(11) .
P3 F36B 1.641(10) .
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
C6 C1 C2 C3 1.1(6)
C28 C1 C2 C3 -177.2(4)
C1 C2 C3 C4 -2.3(7)
C1 C2 C3 C7 175.9(4)
C2 C3 C4 C5 2.6(7)
C7 C3 C4 C5 -175.6(4)
C2 C3 C4 O4 -174.4(4)
C7 C3 C4 O4 7.3(6)
O4 C4 C5 C6 175.0(4)
C3 C4 C5 C6 -1.8(7)
C4 C5 C6 O6 -177.6(4)
C4 C5 C6 C1 0.6(7)
C2 C1 C6 C5 -0.2(6)
C28 C1 C6 C5 178.2(4)
C2 C1 C6 O6 178.0(4)
C28 C1 C6 O6 -3.5(6)
C2 C3 C7 C8 107.9(5)
C4 C3 C7 C8 -74.0(5)
C2 C3 C7 C29 -18.1(6)
C4 C3 C7 C29 160.1(4)
C3 C7 C8 C9 -46.0(6)
C29 C7 C8 C9 82.6(5)
C3 C7 C8 C13 135.6(4)
C29 C7 C8 C13 -95.8(5)
C3 C7 C8 K1 43.2(4)
C29 C7 C8 K1 171.8(3)
C13 C8 C9 C10 2.0(7)
C7 C8 C9 C10 -176.4(4)
K1 C8 C9 C10 70.2(4)
C13 C8 C9 K1 -68.2(4)
C7 C8 C9 K1 113.3(4)
C8 C9 C10 C11 -1.8(7)
K1 C9 C10 C11 68.8(4)
C8 C9 C10 C14 174.7(4)
K1 C9 C10 C14 -114.7(4)
C8 C9 C10 K1 -70.6(4)
C9 C10 C11 O11 -179.1(4)
C14 C10 C11 O11 4.4(7)
K1 C10 C11 O11 -111.3(4)
C9 C10 C11 C12 -1.1(7)
C14 C10 C11 C12 -177.6(5)
K1 C10 C11 C12 66.6(5)
C9 C10 C11 K1 -67.8(4)
C14 C10 C11 K1 115.7(4)
O11 C11 C12 C13 -178.3(5)
C10 C11 C12 C13 3.9(8)
K1 C11 C12 C13 71.1(5)
O11 C11 C12 K1 110.6(5)
C10 C11 C12 K1 -67.2(4)
C11 C12 C13 O13 177.4(5)
K1 C12 C13 O13 -112.0(5)
C11 C12 C13 C8 -3.7(8)
K1 C12 C13 C8 66.9(4)
C11 C12 C13 K1 -70.6(5)
C9 C8 C13 O13 179.8(4)
C7 C8 C13 O13 -1.8(7)
K1 C8 C13 O13 112.8(4)
C9 C8 C13 C12 0.8(7)
C7 C8 C13 C12 179.2(5)
K1 C8 C13 C12 -66.2(5)
C9 C8 C13 K1 67.0(4)
C7 C8 C13 K1 -114.6(4)
C11 C10 C14 C15 -133.6(5)
C9 C10 C14 C15 50.0(6)
K1 C10 C14 C15 -40.1(5)
C11 C10 C14 C31 100.2(5)
C9 C10 C14 C31 -76.2(5)
K1 C10 C14 C31 -166.3(3)
C10 C14 C15 C16 -109.1(5)
C31 C14 C15 C16 15.1(6)
C10 C14 C15 C20 72.3(5)
C31 C14 C15 C20 -163.5(4)
C20 C15 C16 C17 0.8(6)
C14 C15 C16 C17 -177.9(4)
C15 C16 C17 C18 -2.6(6)
C15 C16 C17 C21 176.7(4)
C16 C17 C18 O18 -174.9(4)
C21 C17 C18 O18 5.8(6)
C16 C17 C18 C19 3.4(7)
C21 C17 C18 C19 -175.9(4)
O18 C18 C19 C20 175.8(4)
C17 C18 C19 C20 -2.4(7)
C18 C19 C20 O20 -176.0(4)
C18 C19 C20 C15 0.5(7)
C16 C15 C20 O20 177.0(4)
C14 C15 C20 O20 -4.3(6)
C16 C15 C20 C19 0.3(6)
C14 C15 C20 C19 179.0(4)
C18 C17 C21 C22 -73.1(5)
C16 C17 C21 C22 107.6(5)
C18 C17 C21 C33 161.3(4)
C16 C17 C21 C33 -17.9(6)
C17 C21 C22 C23 -49.2(6)
C33 C21 C22 C23 77.8(5)
C17 C21 C22 C27 135.0(5)
C33 C21 C22 C27 -97.9(5)
C17 C21 C22 K2 44.8(4)
C33 C21 C22 K2 171.9(3)
C27 C22 C23 C24 1.2(7)
C21 C22 C23 C24 -174.7(4)
K2 C22 C23 C24 68.3(4)
C27 C22 C23 K2 -67.0(4)
C21 C22 C23 K2 117.1(4)
C22 C23 C24 C25 -0.3(7)
K2 C23 C24 C25 66.8(4)
C22 C23 C24 C28 176.5(4)
K2 C23 C24 C28 -116.5(4)
C22 C23 C24 K2 -67.0(4)
C23 C24 C25 O25 176.4(5)
C28 C24 C25 O25 -0.4(7)
K2 C24 C25 O25 -116.9(5)
C23 C24 C25 C26 -1.9(8)
C28 C24 C25 C26 -178.6(5)
K2 C24 C25 C26 64.9(5)
C23 C24 C25 K2 -66.8(4)
C28 C24 C25 K2 116.5(4)
O25 C25 C26 C27 -175.1(6)
C24 C25 C26 C27 3.0(9)
K2 C25 C26 C27 70.5(5)
O25 C25 C26 K2 114.4(6)
C24 C25 C26 K2 -67.5(5)
C23 C22 C27 O27 178.5(4)
C21 C22 C27 O27 -5.6(7)
K2 C22 C27 O27 109.6(4)
C23 C22 C27 C26 0.0(7)
C21 C22 C27 C26 175.8(5)
K2 C22 C27 C26 -69.0(5)
C23 C22 C27 K2 69.0(4)
C21 C22 C27 K2 -115.2(4)
C25 C26 C27 O27 179.5(5)
K2 C26 C27 O27 -108.2(5)
C25 C26 C27 C22 -2.0(8)
K2 C26 C27 C22 70.3(5)
C25 C26 C27 K2 -72.3(5)
C6 C1 C28 C24 71.1(5)
C2 C1 C28 C24 -110.6(5)
C6 C1 C28 C35 -164.5(4)
C2 C1 C28 C35 13.8(6)
C23 C24 C28 C1 50.0(5)
C25 C24 C28 C1 -133.3(5)
K2 C24 C28 C1 -41.4(4)
C23 C24 C28 C35 -76.5(5)
C25 C24 C28 C35 100.2(5)
K2 C24 C28 C35 -167.8(3)
C3 C7 C29 C30 -63.4(6)
C8 C7 C29 C30 169.7(4)
C10 C14 C31 C32 -64.1(6)
C15 C14 C31 C32 170.6(5)
C22 C21 C33 C34 61.4(6)
C17 C21 C33 C34 -172.1(4)
C1 C28 C35 C36 172.8(5)
C24 C28 C35 C36 -62.6(6)
O4 C41 C42 O43 70.8(5)
K1 C41 C42 O43 22.7(3)
O43 C44 C45 O46 -63.6(7)
O46 C47 C48 O49 -75.8(8)
O49 C50 C51 O11 63.9(8)
O18 C52 C53 O54 71.3(5)
O54 C55 C56 O57 -64.4(8)
O57 C58 C59 O60B 55.4(10)
O57 C58 C59 O60A -51.8(14)
O60B C59 O60A C61A 63.4(11)
C58 C59 O60A C61A -179.8(10)
C59 O60A C61A C62 -99.7(12)
O60A C59 O60B C61B -44.4(9)
C58 C59 O60B C61B 179.5(7)
O60A C59 O60B K2 110.0(6)
C58 C59 O60B K2 -26.1(9)
C59 O60B C61B C62 89.4(11)
K2 O60B C61B C62 -61.5(12)
O60A C61A C62 O25 57(2)
O60A C61A C62 C61B 70.7(8)
O60B C61B C62 O25 79.9(11)
O60B C61B C62 C61A -93.9(11)
C5 C4 O4 C41 29.8(6)
C3 C4 O4 C41 -153.1(4)
C5 C4 O4 K1 -90.5(4)
C3 C4 O4 K1 86.6(4)
C42 C41 O4 C4 168.2(4)
K1 C41 O4 C4 -125.1(4)
C42 C41 O4 K1 -66.8(4)
C5 C6 O6 C37 -25.4(6)
C1 C6 O6 C37 156.3(4)
C5 C6 O6 K2 89.7(4)
C1 C6 O6 K2 -88.5(4)
C10 C11 O11 C51 -154.7(6)
C12 C11 O11 C51 27.4(9)
K1 C11 O11 C51 117.3(5)
C50 C51 O11 C11 -122.8(7)
C12 C13 O13 C38 -12.3(8)
C8 C13 O13 C38 168.7(6)
K1 C13 O13 C38 -102.8(6)
C19 C18 O18 C52 29.6(6)
C17 C18 O18 C52 -152.1(4)
C19 C18 O18 K2 -93.3(4)
C17 C18 O18 K2 85.0(4)
C53 C52 O18 C18 169.3(4)
C53 C52 O18 K2 -63.1(4)
C19 C20 O20 C39 -31.0(6)
C15 C20 O20 C39 152.3(4)
C19 C20 O20 K1 89.7(4)
C15 C20 O20 K1 -86.9(4)
C61A C62 O25 C25 -94.4(18)
C61B C62 O25 C25 -106.5(8)
C24 C25 O25 C62 176.6(7)
C26 C25 O25 C62 -5.2(12)
K2 C25 O25 C62 84.4(9)
C22 C27 O27 C40 153.3(6)
C26 C27 O27 C40 -28.1(9)
K2 C27 O27 C40 -117.0(6)
C41 C42 O43 C44 175.2(4)
C41 C42 O43 K1 -34.3(5)
C45 C44 O43 C42 -172.8(5)
C45 C44 O43 K1 37.7(6)
C44 C45 O46 C47 -173.1(6)
C44 C45 O46 K1 55.5(6)
C48 C47 O46 C45 177.6(6)
C48 C47 O46 K1 -56.1(7)
C51 C50 O49 C48 -91.7(8)
C47 C48 O49 C50 -175.8(6)
C52 C53 O54 C55 173.0(5)
C52 C53 O54 K2 -38.8(5)
C56 C55 O54 C53 -173.1(6)
C56 C55 O54 K2 39.8(8)
C59 C58 O57 C56 169.4(7)
C59 C58 O57 K2 -62.8(8)
C55 C56 O57 C58 -170.0(6)
C55 C56 O57 K2 56.5(7)
C42 O43 K1 F34B 66.0(5)
C44 O43 K1 F34B -146.4(6)
C42 O43 K1 O4 0.4(3)
C44 O43 K1 O4 148.0(4)
C42 O43 K1 F36A 97.6(4)
C44 O43 K1 F36A -114.8(5)
C42 O43 K1 O46 -155.6(4)
C44 O43 K1 O46 -8.0(4)
C42 O43 K1 O20 170.6(4)
C44 O43 K1 O20 -41.8(6)
C42 O43 K1 F36B 100.0(5)
C44 O43 K1 F36B -112.4(5)
C42 O43 K1 F34A 62.3(4)
C44 O43 K1 F34A -150.1(5)
C42 O43 K1 C9 -43.5(4)
C44 O43 K1 C9 104.1(4)
C42 O43 K1 C12 -86.9(4)
C44 O43 K1 C12 60.7(4)
C42 O43 K1 C10 -69.8(4)
C44 O43 K1 C10 77.8(4)
C42 O43 K1 C11 -91.8(4)
C44 O43 K1 C11 55.8(4)
C4 O4 K1 O43 163.0(3)
C41 O4 K1 O43 34.4(3)
C4 O4 K1 F34B 46.3(4)
C41 O4 K1 F34B -82.2(4)
C4 O4 K1 F36A 84.2(4)
C41 O4 K1 F36A -44.4(4)
C4 O4 K1 O46 -174.1(3)
C41 O4 K1 O46 57.3(3)
C4 O4 K1 O20 -12.3(3)
C41 O4 K1 O20 -140.9(3)
C4 O4 K1 F36B 86.5(4)
C41 O4 K1 F36B -42.1(4)
C4 O4 K1 F34A 42.9(4)
C41 O4 K1 F34A -85.6(4)
C4 O4 K1 C9 -55.3(3)
C41 O4 K1 C9 176.1(3)
C4 O4 K1 C12 -102.1(3)
C41 O4 K1 C12 129.3(3)
C4 O4 K1 C10 -60.1(3)
C41 O4 K1 C10 171.3(3)
C4 O4 K1 C11 -83.3(3)
C41 O4 K1 C11 148.1(3)
C45 O46 K1 O43 -24.6(4)
C47 O46 K1 O43 -153.4(5)
C45 O46 K1 F34B 54.4(8)
C47 O46 K1 F34B -74.4(9)
C45 O46 K1 O4 -47.7(4)
C47 O46 K1 O4 -176.6(4)
C45 O46 K1 F36A 49.0(5)
C47 O46 K1 F36A -79.8(5)
C45 O46 K1 O20 144.7(4)
C47 O46 K1 O20 15.9(5)
C45 O46 K1 F36B 49.3(6)
C47 O46 K1 F36B -79.5(7)
C45 O46 K1 F34A 53.9(6)
C47 O46 K1 F34A -74.9(6)
C45 O46 K1 C9 -134.2(4)
C47 O46 K1 C9 97.0(5)
C45 O46 K1 C12 -129.4(4)
C47 O46 K1 C12 101.8(5)
C45 O46 K1 C10 -155.6(4)
C47 O46 K1 C10 75.6(5)
C45 O46 K1 C11 -151.7(4)
C47 O46 K1 C11 79.5(5)
C20 O20 K1 O43 -154.6(4)
C39 O20 K1 O43 -27.2(5)
C20 O20 K1 F34B -45.7(4)
C39 O20 K1 F34B 81.8(5)
C20 O20 K1 O4 12.5(3)
C39 O20 K1 O4 140.0(3)
C20 O20 K1 F36A -83.5(4)
C39 O20 K1 F36A 43.9(4)
C20 O20 K1 O46 175.7(3)
C39 O20 K1 O46 -56.9(3)
C20 O20 K1 F36B -86.2(4)
C39 O20 K1 F36B 41.3(4)
C20 O20 K1 F34A -41.8(4)
C39 O20 K1 F34A 85.7(4)
C20 O20 K1 C9 55.2(3)
C39 O20 K1 C9 -177.4(3)
C20 O20 K1 C12 102.2(3)
C39 O20 K1 C12 -130.4(3)
C20 O20 K1 C10 73.4(3)
C39 O20 K1 C10 -159.1(3)
C20 O20 K1 C11 98.7(3)
C39 O20 K1 C11 -133.8(3)
C8 C9 K1 O43 -2.7(3)
C10 C9 K1 O43 -129.2(3)
C8 C9 K1 F34B -116.8(5)
C10 C9 K1 F34B 116.7(5)
C8 C9 K1 O4 -41.7(3)
C10 C9 K1 O4 -168.2(3)
C8 C9 K1 F36A -115.8(5)
C10 C9 K1 F36A 117.6(5)
C8 C9 K1 O46 68.9(3)
C10 C9 K1 O46 -57.7(3)
C8 C9 K1 O20 166.5(3)
C10 C9 K1 O20 39.9(3)
C8 C9 K1 F36B -116.5(8)
C10 C9 K1 F36B 116.9(8)
C8 C9 K1 F34A -116.0(4)
C10 C9 K1 F34A 117.5(3)
C8 C9 K1 C12 62.7(3)
C10 C9 K1 C12 -63.8(3)
C8 C9 K1 C10 126.5(4)
C8 C9 K1 C11 95.6(3)
C10 C9 K1 C11 -31.0(3)
C13 C12 K1 O43 67.0(3)
C11 C12 K1 O43 -169.3(3)
C13 C12 K1 F34B -60.8(9)
C11 C12 K1 F34B 62.9(9)
C13 C12 K1 O4 6.7(3)
C11 C12 K1 O4 130.4(3)
C13 C12 K1 O46 123.7(3)
C11 C12 K1 O46 -112.6(3)
C13 C12 K1 O20 -131.4(3)
C11 C12 K1 O20 -7.7(3)
C13 C12 K1 F34A -59.5(5)
C11 C12 K1 F34A 64.2(5)
C13 C12 K1 C9 -61.7(3)
C11 C12 K1 C9 62.0(3)
C13 C12 K1 C10 -94.7(3)
C11 C12 K1 C10 29.0(3)
C13 C12 K1 C11 -123.7(5)
C11 C10 K1 O43 -55.1(3)
C9 C10 K1 O43 67.0(3)
C14 C10 K1 O43 -175.7(3)
C11 C10 K1 F34B 169.6(5)
C9 C10 K1 F34B -68.3(5)
C14 C10 K1 F34B 49.0(6)
C11 C10 K1 O4 -110.7(3)
C9 C10 K1 O4 11.4(3)
C14 C10 K1 O4 128.7(3)
C11 C10 K1 F36A 146.1(5)
C9 C10 K1 F36A -91.7(5)
C14 C10 K1 F36A 25.5(6)
C11 C10 K1 O46 9.5(3)
C9 C10 K1 O46 131.6(3)
C14 C10 K1 O46 -111.1(3)
C11 C10 K1 O20 105.3(3)
C9 C10 K1 O20 -132.5(3)
C14 C10 K1 O20 -15.3(3)
C11 C10 K1 F36B 142.7(7)
C9 C10 K1 F36B -95.1(7)
C14 C10 K1 F36B 22.1(8)
C11 C10 K1 F34A 171.8(4)
C9 C10 K1 F34A -66.0(4)
C14 C10 K1 F34A 51.2(4)
C11 C10 K1 C9 -122.1(4)
C14 C10 K1 C9 117.3(5)
C11 C10 K1 C12 -29.3(3)
C9 C10 K1 C12 92.8(3)
C14 C10 K1 C12 -149.9(4)
C9 C10 K1 C11 122.1(4)
C14 C10 K1 C11 -120.6(5)
O11 C11 K1 O43 -108.6(3)
C10 C11 K1 O43 138.1(3)
C12 C11 K1 O43 12.1(3)
O11 C11 K1 F34B 100.1(7)
C10 C11 K1 F34B -13.2(7)
C12 C11 K1 F34B -139.2(7)
O11 C11 K1 O4 -172.9(3)
C10 C11 K1 O4 73.8(3)
C12 C11 K1 O4 -52.1(3)
O11 C11 K1 F36A 44.4(9)
C10 C11 K1 F36A -68.9(9)
C12 C11 K1 F36A 165.2(8)
O11 C11 K1 O46 -57.7(3)
C10 C11 K1 O46 -170.9(3)
C12 C11 K1 O46 63.1(3)
O11 C11 K1 O20 50.8(3)
C10 C11 K1 O20 -62.5(3)
C12 C11 K1 O20 171.6(3)
O11 C11 K1 F36B 36.9(8)
C10 C11 K1 F36B -76.4(7)
C12 C11 K1 F36B 157.7(7)
O11 C11 K1 F34A 103.2(4)
C10 C11 K1 F34A -10.1(5)
C12 C11 K1 F34A -136.0(4)
O11 C11 K1 C9 144.7(4)
C10 C11 K1 C9 31.4(3)
C12 C11 K1 C9 -94.5(3)
O11 C11 K1 C12 -120.8(5)
C10 C11 K1 C12 125.9(5)
O11 C11 K1 C10 113.3(5)
C12 C11 K1 C10 -125.9(5)
C53 O54 K2 F33B 94.8(5)
C55 O54 K2 F33B -120.5(6)
C53 O54 K2 F33A 95.7(6)
C55 O54 K2 F33A -119.6(6)
C53 O54 K2 O57 -153.1(4)
C55 O54 K2 O57 -8.3(5)
C53 O54 K2 O18 4.8(3)
C55 O54 K2 O18 149.6(5)
C53 O54 K2 O6 157.8(4)
C55 O54 K2 O6 -57.4(7)
C53 O54 K2 C26 -81.5(4)
C55 O54 K2 C26 63.3(5)
C53 O54 K2 C27 -59.4(4)
C55 O54 K2 C27 85.3(5)
C53 O54 K2 O60B -148.3(4)
C55 O54 K2 O60B -3.5(5)
C53 O54 K2 C22 -37.7(4)
C55 O54 K2 C22 107.1(5)
C53 O54 K2 C23 -34.7(4)
C55 O54 K2 C23 110.1(5)
C53 O54 K2 C25 -84.9(4)
C55 O54 K2 C25 59.8(5)
C58 O57 K2 O54 -153.1(5)
C56 O57 K2 O54 -25.0(4)
C58 O57 K2 F33B -80.8(7)
C56 O57 K2 F33B 47.3(7)
C58 O57 K2 F33A -82.3(7)
C56 O57 K2 F33A 45.8(7)
C58 O57 K2 O18 -174.3(4)
C56 O57 K2 O18 -46.2(5)
C58 O57 K2 O6 13.6(5)
C56 O57 K2 O6 141.7(5)
C58 O57 K2 C26 99.0(5)
C56 O57 K2 C26 -132.9(5)
C58 O57 K2 C27 120.3(5)
C56 O57 K2 C27 -111.6(5)
C58 O57 K2 O60B 32.7(5)
C56 O57 K2 O60B 160.7(5)
C58 O57 K2 C22 121.9(5)
C56 O57 K2 C22 -110.0(5)
C58 O57 K2 C23 97.4(5)
C56 O57 K2 C23 -134.5(4)
C58 O57 K2 C25 77.6(5)
C56 O57 K2 C25 -154.3(5)
C18 O18 K2 O54 160.5(3)
C52 O18 K2 O54 30.5(3)
C18 O18 K2 F33B 76.2(4)
C52 O18 K2 F33B -53.8(4)
C18 O18 K2 F33A 78.8(5)
C52 O18 K2 F33A -51.3(5)
C18 O18 K2 O57 -178.6(3)
C52 O18 K2 O57 51.3(3)
C18 O18 K2 O6 -9.0(3)
C52 O18 K2 O6 -139.1(3)
C18 O18 K2 C26 -99.5(3)
C52 O18 K2 C26 130.5(3)
C18 O18 K2 C27 -97.6(3)
C52 O18 K2 C27 132.4(3)
C18 O18 K2 O60B -126.3(4)
C52 O18 K2 O60B 103.7(4)
C18 O18 K2 C22 -72.3(3)
C52 O18 K2 C22 157.7(3)
C18 O18 K2 C23 -53.2(3)
C52 O18 K2 C23 176.8(3)
C18 O18 K2 C25 -79.6(3)
C52 O18 K2 C25 150.4(3)
C6 O6 K2 O54 -135.9(4)
C37 O6 K2 O54 -11.5(6)
C6 O6 K2 F33B -73.6(4)
C37 O6 K2 F33B 50.8(5)
C6 O6 K2 F33A -75.0(5)
C37 O6 K2 F33A 49.3(5)
C6 O6 K2 O57 -179.2(3)
C37 O6 K2 O57 -54.9(3)
C6 O6 K2 O18 10.8(3)
C37 O6 K2 O18 135.1(3)
C6 O6 K2 C26 102.2(3)
C37 O6 K2 C26 -133.5(3)
C6 O6 K2 C27 82.9(3)
C37 O6 K2 C27 -152.8(3)
C6 O6 K2 O60B 164.0(3)
C37 O6 K2 O60B -71.7(3)
C6 O6 K2 C22 59.5(3)
C37 O6 K2 C22 -176.1(3)
C6 O6 K2 C23 55.0(3)
C37 O6 K2 C23 179.4(3)
C6 O6 K2 C25 98.9(3)
C37 O6 K2 C25 -136.8(3)
C25 C26 K2 O54 -173.0(3)
C27 C26 K2 O54 64.2(3)
C25 C26 K2 O57 -117.6(3)
C27 C26 K2 O57 119.6(3)
C25 C26 K2 O18 127.0(3)
C27 C26 K2 O18 4.2(3)
C25 C26 K2 O6 -7.2(3)
C27 C26 K2 O6 -130.1(3)
C25 C26 K2 C27 122.8(5)
C25 C26 K2 O60B -65.8(3)
C27 C26 K2 O60B 171.4(4)
C25 C26 K2 C22 93.0(3)
C27 C26 K2 C22 -29.8(3)
C25 C26 K2 C23 60.8(3)
C27 C26 K2 C23 -62.1(3)
C27 C26 K2 C25 -122.8(5)
O27 C27 K2 O54 2.9(3)
C22 C27 K2 O54 118.0(3)
C26 C27 K2 O54 -117.3(3)
O27 C27 K2 F33B -68.8(9)
C22 C27 K2 F33B 46.2(9)
C26 C27 K2 F33B 170.9(9)
O27 C27 K2 F33A -63.2(10)
C22 C27 K2 F33A 51.8(10)
C26 C27 K2 F33A 176.5(9)
O27 C27 K2 O57 61.4(3)
C22 C27 K2 O57 176.4(3)
C26 C27 K2 O57 -58.8(3)
O27 C27 K2 O18 -55.1(3)
C22 C27 K2 O18 59.9(3)
C26 C27 K2 O18 -175.4(3)
O27 C27 K2 O6 172.6(3)
C22 C27 K2 O6 -72.4(3)
C26 C27 K2 O6 52.4(3)
O27 C27 K2 C26 120.3(5)
C22 C27 K2 C26 -124.7(4)
O27 C27 K2 O60B 112.5(4)
C22 C27 K2 O60B -132.5(3)
C26 C27 K2 O60B -7.8(3)
O27 C27 K2 C22 -115.0(5)
C26 C27 K2 C22 124.7(4)
O27 C27 K2 C23 -145.5(4)
C22 C27 K2 C23 -30.5(2)
C26 C27 K2 C23 94.2(3)
O27 C27 K2 C25 150.9(4)
C22 C27 K2 C25 -94.1(3)
C26 C27 K2 C25 30.7(3)
C59 O60B K2 O54 -6.7(7)
C61B O60B K2 O54 141.1(7)
C59 O60B K2 F33B 86.0(8)
C61B O60B K2 F33B -126.2(8)
C59 O60B K2 F33A 83.2(8)
C61B O60B K2 F33A -129.0(9)
C59 O60B K2 O57 -1.4(6)
C61B O60B K2 O57 146.3(8)
C59 O60B K2 O18 -68.4(8)
C61B O60B K2 O18 79.4(8)
C59 O60B K2 O6 158.1(7)
C61B O60B K2 O6 -54.1(7)
C59 O60B K2 C26 -98.2(7)
C61B O60B K2 C26 49.6(7)
C59 O60B K2 C27 -94.6(7)
C61B O60B K2 C27 53.2(8)
C59 O60B K2 C22 -113.1(6)
C61B O60B K2 C22 34.7(8)
C59 O60B K2 C23 -136.0(6)
C61B O60B K2 C23 11.8(8)
C59 O60B K2 C25 -124.6(7)
C61B O60B K2 C25 23.2(7)
C23 C22 K2 O54 173.7(3)
C27 C22 K2 O54 -63.5(3)
C21 C22 K2 O54 54.8(3)
C23 C22 K2 F33B 83.9(7)
C27 C22 K2 F33B -153.4(7)
C21 C22 K2 F33B -35.1(8)
C23 C22 K2 F33A 87.0(7)
C27 C22 K2 F33A -150.2(7)
C21 C22 K2 F33A -31.9(7)
C23 C22 K2 O57 -126.7(3)
C27 C22 K2 O57 -4.0(3)
C21 C22 K2 O57 114.3(3)
C23 C22 K2 O18 129.3(3)
C27 C22 K2 O18 -108.0(3)
C21 C22 K2 O18 10.3(3)
C23 C22 K2 O6 -10.7(3)
C27 C22 K2 O6 112.0(3)
C21 C22 K2 O6 -129.7(3)
C23 C22 K2 C26 -92.7(3)
C27 C22 K2 C26 30.1(3)
C21 C22 K2 C26 148.4(4)
C23 C22 K2 C27 -122.7(4)
C21 C22 K2 C27 118.3(5)
C23 C22 K2 O60B -72.7(3)
C27 C22 K2 O60B 50.0(3)
C21 C22 K2 O60B 168.3(3)
C27 C22 K2 C23 122.7(4)
C21 C22 K2 C23 -119.0(5)
C23 C22 K2 C25 -60.0(3)
C27 C22 K2 C25 62.8(3)
C21 C22 K2 C25 -178.9(4)
C22 C23 K2 O54 -7.4(3)
C24 C23 K2 O54 -135.3(3)
C22 C23 K2 F33B -115.4(7)
C24 C23 K2 F33B 116.7(7)
C22 C23 K2 F33A -113.6(7)
C24 C23 K2 F33A 118.4(7)
C22 C23 K2 O57 66.7(3)
C24 C23 K2 O57 -61.2(3)
C22 C23 K2 O18 -42.5(3)
C24 C23 K2 O18 -170.4(3)
C22 C23 K2 O6 168.9(3)
C24 C23 K2 O6 41.0(3)
C22 C23 K2 C26 64.6(3)
C24 C23 K2 C26 -63.3(3)
C22 C23 K2 C27 31.3(3)
C24 C23 K2 C27 -96.6(3)
C22 C23 K2 O60B 112.0(3)
C24 C23 K2 O60B -15.9(3)
C24 C23 K2 C22 -127.9(4)
C22 C23 K2 C25 97.4(3)
C24 C23 K2 C25 -30.5(3)
O25 C25 K2 O54 -111.2(4)
C24 C25 K2 O54 134.6(3)
C26 C25 K2 O54 8.3(4)
O25 C25 K2 F33B 69.4(10)
C24 C25 K2 F33B -44.8(10)
C26 C25 K2 F33B -171.1(9)
O25 C25 K2 F33A 67.4(12)
C24 C25 K2 F33A -46.8(11)
C26 C25 K2 F33A -173.1(11)
O25 C25 K2 O57 -58.8(4)
C24 C25 K2 O57 -173.0(3)
C26 C25 K2 O57 60.7(3)
O25 C25 K2 O18 -175.5(4)
C24 C25 K2 O18 70.3(3)
C26 C25 K2 O18 -56.0(3)
O25 C25 K2 O6 52.5(4)
C24 C25 K2 O6 -61.7(3)
C26 C25 K2 O6 172.0(3)
O25 C25 K2 C26 -119.5(5)
C24 C25 K2 C26 126.3(5)
O25 C25 K2 C27 -150.7(5)
C24 C25 K2 C27 95.2(3)
C26 C25 K2 C27 -31.2(3)
O25 C25 K2 O60B -18.1(4)
C24 C25 K2 O60B -132.3(4)
C26 C25 K2 O60B 101.4(4)
O25 C25 K2 C22 176.5(4)
C24 C25 K2 C22 62.3(3)
C26 C25 K2 C22 -64.0(3)
O25 C25 K2 C23 144.6(5)
C24 C25 K2 C23 30.5(3)
C26 C25 K2 C23 -95.9(3)
F33B P3 F33A K2 -30(20)
F31 P3 F33A K2 -178.0(17)
F35 P3 F33A K2 92.1(16)
F32 P3 F33A K2 -88.0(16)
F34A P3 F33A K2 1.4(16)
F34B P3 F33A K2 3.3(19)
O54 K2 F33A P3 -129.7(19)
F33B K2 F33A P3 30(20)
O57 K2 F33A P3 175.6(17)
O18 K2 F33A P3 -69.4(18)
O6 K2 F33A P3 64.9(18)
C27 K2 F33A P3 -62(2)
O60B K2 F33A P3 122.9(17)
C22 K2 F33A P3 -35(2)
C23 K2 F33A P3 -4(2)
C25 K2 F33A P3 51(3)
F33B P3 F34A K1 -179.4(11)
F36A P3 F34A K1 -1.0(6)
F35 P3 F34A K1 89.2(4)
F33A P3 F34A K1 178.1(10)
F32 P3 F34A K1 -91.3(4)
F34B P3 F34A K1 4(4)
F36B P3 F34A K1 -0.2(10)
O43 K1 F34A P3 56.3(6)
F34B K1 F34A P3 -11(10)
O4 K1 F34A P3 108.5(6)
F36A K1 F34A P3 0.8(5)
O46 K1 F34A P3 -6.2(9)
O20 K1 F34A P3 -105.5(6)
F36B K1 F34A P3 0.2(7)
C9 K1 F34A P3 -179.4(5)
C12 K1 F34A P3 179.0(3)
C10 K1 F34A P3 -157.3(5)
C11 K1 F34A P3 -153.1(4)
F31 P3 F36A K1 -179.3(6)
F35 P3 F36A K1 -89.4(6)
F32 P3 F36A K1 90.7(6)
F34A P3 F36A K1 1.2(8)
F34B P3 F36A K1 -0.4(10)
F36B P3 F36A K1 -171(14)
O43 K1 F36A P3 -128.3(8)
F34B K1 F36A P3 0.4(9)
O4 K1 F36A P3 -68.5(7)
O46 K1 F36A P3 174.9(7)
O20 K1 F36A P3 69.8(7)
F36B K1 F36A P3 170(16)
F34A K1 F36A P3 -0.9(6)
C9 K1 F36A P3 -1.0(10)
C10 K1 F36A P3 36.4(11)
C11 K1 F36A P3 75.7(12)
F31 P3 F33B K2 177(2)
F35 P3 F33B K2 87(2)
F33A P3 F33B K2 145(24)
F32 P3 F33B K2 -93(2)
F34A P3 F33B K2 -3(2)
F34B P3 F33B K2 -2(2)
O54 K2 F33B P3 -124(2)
F33A K2 F33B P3 -144(24)
O57 K2 F33B P3 -179(2)
O18 K2 F33B P3 -64(2)
O6 K2 F33B P3 70(2)
C27 K2 F33B P3 -52(3)
O60B K2 F33B P3 127(2)
C22 K2 F33B P3 -28(3)
C23 K2 F33B P3 2(3)
C25 K2 F33B P3 55(3)
F33B P3 F34B K1 -177.8(14)
F36A P3 F34B K1 0.5(11)
F31 P3 F34B K1 7(5)
F35 P3 F34B K1 90.8(11)
F33A P3 F34B K1 179.6(14)
F32 P3 F34B K1 -89.7(11)
F34A P3 F34B K1 -174(5)
F36B P3 F34B K1 1.4(13)
O43 K1 F34B P3 53.1(14)
O4 K1 F34B P3 107.2(13)
F36A K1 F34B P3 -0.4(9)
O46 K1 F34B P3 -8.7(19)
O20 K1 F34B P3 -108.2(13)
F36B K1 F34B P3 -1.1(11)
F34A K1 F34B P3 167(11)
C9 K1 F34B P3 178.7(13)
C12 K1 F34B P3 178.0(6)
C10 K1 F34B P3 -158.7(12)
C11 K1 F34B P3 -153.1(10)
F36A P3 F36B K1 9(13)
F31 P3 F36B K1 179.8(9)
F35 P3 F36B K1 -90.3(8)
F32 P3 F36B K1 89.9(8)
F34A P3 F36B K1 0.2(11)
F34B P3 F36B K1 -1.1(11)
O43 K1 F36B P3 -126.7(12)
F34B K1 F36B P3 1.0(9)
O4 K1 F36B P3 -67.5(11)
F36A K1 F36B P3 -9(14)
O46 K1 F36B P3 176.0(10)
O20 K1 F36B P3 71.1(11)
F34A K1 F36B P3 -0.2(7)
C9 K1 F36B P3 0.6(17)
C10 K1 F36B P3 40.4(16)
C11 K1 F36B P3 83.9(14)
