#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:12:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180293 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150726.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_7150726
loop_
_publ_author_name
'Tanima, Daisuke'
'Imamura, Yoko'
'Kawabata, Takeo'
'Tsubaki, Kazunori'
_publ_section_title
;
 Development of highly sensitive and selective molecules for detection
 of spermidine and spermine
;
_journal_issue                   22
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4689
_journal_page_last               4694
_journal_paper_doi               10.1039/b909682e
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C49 H65 F3 O16'
_chemical_formula_weight         967.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 107.1049(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2859(2)
_cell_length_b                   18.5760(4)
_cell_length_c                   17.0941(3)
_cell_measurement_temperature    103(2)
_cell_volume                     4942.68(15)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42593
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9897
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         9139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0475
_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)+(0.0407P)²+4.0917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                7843
_reflns_number_total             9139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909682e.txt
_cod_data_source_block           Compound-21
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7150726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
C1 C 0.44143(11) 0.16388(9) 0.83694(10) 0.0236(4) Uani 1 1 d . . .
O1 O 0.47049(8) 0.21488(7) 0.90559(7) 0.0256(3) Uani 1 1 d . . .
C2 C 0.46082(13) 0.18725(11) 0.97635(11) 0.0317(4) Uani 1 1 d . . .
O2 O 0.48414(11) 0.21964(8) 1.03993(9) 0.0443(4) Uani 1 1 d . . .
C3 C 0.40803(11) 0.10120(10) 0.87602(11) 0.0259(4) Uani 1 1 d . . .
C4 C 0.41970(13) 0.11572(10) 0.95755(12) 0.0309(4) Uani 1 1 d . . .
C5 C 0.39384(16) 0.06812(13) 1.00862(14) 0.0432(5) Uani 1 1 d . . .
H1 H 0.4018(16) 0.0803(14) 1.0625(16) 0.050(7) Uiso 1 1 d . . .
C6 C 0.35795(17) 0.00339(12) 0.97592(14) 0.0450(6) Uani 1 1 d . . .
H2 H 0.3396(15) -0.0312(14) 1.0087(15) 0.048(7) Uiso 1 1 d . . .
C7 C 0.34805(15) -0.01176(11) 0.89378(14) 0.0398(5) Uani 1 1 d . . .
C8 C 0.37152(13) 0.03671(11) 0.84196(13) 0.0325(4) Uani 1 1 d . . .
H3 H 0.3598(15) 0.0245(13) 0.7847(15) 0.044(6) Uiso 1 1 d . . .
C9 C 0.3086(2) -0.08192(14) 0.85761(18) 0.0618(8) Uani 1 1 d . . .
F1 F 0.2990(2) -0.12726(10) 0.91271(14) 0.1390(12) Uani 1 1 d . . .
F2 F 0.23080(13) -0.07292(11) 0.80275(15) 0.0949(7) Uani 1 1 d . . .
F3 F 0.35697(12) -0.11494(7) 0.81651(10) 0.0648(4) Uani 1 1 d . . .
C10 C 0.37290(11) 0.20245(9) 0.77002(10) 0.0231(4) Uani 1 1 d . . .
C11 C 0.39597(11) 0.25138(10) 0.71790(11) 0.0236(4) Uani 1 1 d . . .
H4 H 0.4554(13) 0.2572(10) 0.7230(12) 0.025(5) Uiso 1 1 d . . .
C12 C 0.33507(11) 0.29161(10) 0.66029(11) 0.0244(4) Uani 1 1 d . . .
C13 C 0.24802(11) 0.28186(10) 0.65443(11) 0.0243(4) Uani 1 1 d . . .
C14 C 0.22309(11) 0.23342(10) 0.70584(11) 0.0245(4) Uani 1 1 d . . .
C15 C 0.28594(11) 0.19445(10) 0.76312(11) 0.0245(4) Uani 1 1 d . . .
H5 H 0.2701(12) 0.1637(11) 0.7987(12) 0.024(5) Uiso 1 1 d . . .
C16 C 0.36319(12) 0.34738(10) 0.60855(11) 0.0273(4) Uani 1 1 d . . .
H6 H 0.4253(13) 0.3552(10) 0.6312(12) 0.023(5) Uiso 1 1 d . . .
H7 H 0.3317(13) 0.3941(11) 0.6105(12) 0.025(5) Uiso 1 1 d . . .
O3 O 0.34394(8) 0.33098(7) 0.52378(8) 0.0300(3) Uani 1 1 d . . .
C17 C 0.38407(13) 0.26716(11) 0.50638(12) 0.0311(4) Uani 1 1 d . . .
H8 H 0.3664(13) 0.2257(11) 0.5352(12) 0.027(5) Uiso 1 1 d . . .
H9 H 0.4474(14) 0.2724(11) 0.5265(13) 0.031(5) Uiso 1 1 d . . .
C18 C 0.35427(12) 0.25639(12) 0.41502(12) 0.0331(4) Uani 1 1 d . . .
H10 H 0.3641(13) 0.3025(12) 0.3846(13) 0.032(5) Uiso 1 1 d . . .
H11 H 0.3872(15) 0.2143(13) 0.4009(14) 0.045(6) Uiso 1 1 d . . .
O4 O 0.26480(8) 0.24108(8) 0.39155(8) 0.0338(3) Uani 1 1 d . . .
C19 C 0.23089(13) 0.22350(13) 0.30762(12) 0.0341(4) Uani 1 1 d . . .
H12 H 0.2585(14) 0.1767(12) 0.2955(13) 0.035(6) Uiso 1 1 d . . .
H13 H 0.2423(15) 0.2638(13) 0.2736(14) 0.043(6) Uiso 1 1 d . . .
C20 C 0.13602(13) 0.21343(12) 0.29091(12) 0.0338(4) Uani 1 1 d . . .
H14 H 0.1075(14) 0.2032(12) 0.2321(14) 0.038(6) Uiso 1 1 d . . .
H15 H 0.1109(13) 0.2590(12) 0.3058(13) 0.031(5) Uiso 1 1 d . . .
O5 O 0.12169(8) 0.15564(8) 0.33992(8) 0.0339(3) Uani 1 1 d . . .
C21 C 0.03351(13) 0.14560(13) 0.33293(13) 0.0365(5) Uani 1 1 d . . .
H16 H 0.0064(14) 0.1920(13) 0.3411(13) 0.035(6) Uiso 1 1 d . . .
H17 H -0.0010(15) 0.1261(13) 0.2759(15) 0.044(6) Uiso 1 1 d . . .
C22 C 0.02687(14) 0.09366(12) 0.39792(13) 0.0349(5) Uani 1 1 d . . .
H18 H 0.0576(14) 0.0457(12) 0.3948(13) 0.035(6) Uiso 1 1 d . . .
H19 H -0.0336(15) 0.0817(12) 0.3910(13) 0.037(6) Uiso 1 1 d . . .
O6 O 0.06530(9) 0.12612(7) 0.47508(8) 0.0334(3) Uani 1 1 d . . .
C23 C 0.05920(13) 0.08289(11) 0.54160(13) 0.0327(4) Uani 1 1 d . . .
H20 H -0.0015(14) 0.0779(12) 0.5405(13) 0.033(5) Uiso 1 1 d . . .
H21 H 0.0789(14) 0.0319(12) 0.5368(13) 0.036(6) Uiso 1 1 d . . .
C24 C 0.11371(13) 0.11559(11) 0.62039(13) 0.0321(4) Uani 1 1 d . . .
H22 H 0.1754(14) 0.1207(11) 0.6198(12) 0.033(5) Uiso 1 1 d . . .
H23 H 0.1109(14) 0.0842(12) 0.6702(13) 0.035(6) Uiso 1 1 d . . .
O7 O 0.08152(8) 0.18558(7) 0.62822(8) 0.0286(3) Uani 1 1 d . . .
C25 C 0.12960(12) 0.22317(11) 0.70014(12) 0.0269(4) Uani 1 1 d . . .
H24 H 0.1249(11) 0.1976(10) 0.7496(12) 0.018(4) Uiso 1 1 d . . .
H25 H 0.0990(13) 0.2691(11) 0.6956(12) 0.024(5) Uiso 1 1 d . . .
O8 O 0.18599(8) 0.32348(7) 0.60161(8) 0.0277(3) Uani 1 1 d . . .
C26 C 0.15448(12) 0.29518(11) 0.51902(11) 0.0291(4) Uani 1 1 d . . .
H26 H 0.1982(13) 0.3039(11) 0.4903(12) 0.030(5) Uiso 1 1 d . . .
H27 H 0.1423(14) 0.2441(13) 0.5218(13) 0.036(6) Uiso 1 1 d . . .
C27 C 0.07350(12) 0.33312(11) 0.47555(12) 0.0321(4) Uani 1 1 d . . .
H28 H 0.0544(15) 0.3253(13) 0.4144(15) 0.045(6) Uiso 1 1 d . . .
C28 C 0.02744(14) 0.37290(12) 0.50943(15) 0.0395(5) Uani 1 1 d . . .
H29 H 0.0452(16) 0.3795(14) 0.5701(16) 0.052(7) Uiso 1 1 d . . .
H30 H -0.0266(16) 0.3965(13) 0.4768(15) 0.048(7) Uiso 1 1 d . . .
C29 C 0.51927(11) 0.13945(10) 0.81150(11) 0.0245(4) Uani 1 1 d . . .
C30 C 0.60251(12) 0.15901(10) 0.85498(11) 0.0248(4) Uani 1 1 d . . .
H31 H 0.6128(12) 0.1917(11) 0.8987(12) 0.021(5) Uiso 1 1 d . . .
C31 C 0.67321(12) 0.13026(10) 0.83566(11) 0.0265(4) Uani 1 1 d . . .
C32 C 0.65983(12) 0.07855(10) 0.77365(11) 0.0270(4) Uani 1 1 d . . .
C33 C 0.57659(12) 0.05876(10) 0.72831(11) 0.0278(4) Uani 1 1 d . . .
C34 C 0.50706(12) 0.09099(10) 0.74684(11) 0.0261(4) Uani 1 1 d . . .
H32 H 0.4477(13) 0.0781(11) 0.7156(12) 0.026(5) Uiso 1 1 d . . .
C35 C 0.76277(12) 0.15228(11) 0.88378(13) 0.0310(4) Uani 1 1 d . . .
H33 H 0.8015(14) 0.1498(12) 0.8504(13) 0.034(6) Uiso 1 1 d . . .
H34 H 0.7611(13) 0.2017(12) 0.9058(13) 0.032(5) Uiso 1 1 d . . .
O9 O 0.79106(9) 0.10437(8) 0.95107(9) 0.0392(4) Uani 1 1 d . . .
C36 C 0.88174(13) 0.10555(14) 0.98723(15) 0.0411(5) Uani 1 1 d . . .
H35 H 0.9092(16) 0.0971(13) 0.9439(15) 0.048(7) Uiso 1 1 d . . .
H36 H 0.9015(16) 0.1512(14) 1.0144(15) 0.049(7) Uiso 1 1 d . . .
C37 C 0.90486(16) 0.04904(14) 1.05169(16) 0.0513(6) Uani 1 1 d . A .
H37 H 0.9708(17) 0.0509(13) 1.0817(15) 0.051(7) Uiso 1 1 d . . .
H38 H 0.8674(18) 0.0548(15) 1.0942(17) 0.066(8) Uiso 1 1 d . . .
O10 O 0.88676(10) -0.01841(10) 1.01263(11) 0.0568(5) Uani 1 1 d . . .
C38 C 0.89087(19) -0.07295(19) 1.0722(2) 0.0414(8) Uani 0.804(4) 1 d P A 1
H39 H 0.8453 -0.0657 1.0991 0.050 Uiso 0.804(4) 1 calc PR A 1
H40 H 0.9474 -0.0721 1.1146 0.050 Uiso 0.804(4) 1 calc PR A 1
C39 C 0.87820(19) -0.1425(2) 1.0268(2) 0.0423(8) Uani 0.804(4) 1 d P A 1
H41 H 0.9150 -0.1438 0.9899 0.051 Uiso 0.804(4) 1 calc PR A 1
H42 H 0.8952 -0.1829 1.0660 0.051 Uiso 0.804(4) 1 calc PR A 1
O11 O 0.79046(11) -0.15020(9) 0.98025(11) 0.0364(6) Uani 0.804(4) 1 d P A 1
C40 C 0.7805(3) -0.2063(2) 0.9223(2) 0.0369(7) Uani 0.804(4) 1 d P A 1
H43 H 0.8058 -0.2513 0.9502 0.044 Uiso 0.804(4) 1 calc PR A 1
H44 H 0.8110 -0.1938 0.8818 0.044 Uiso 0.804(4) 1 calc PR A 1
C41 C 0.68371(15) -0.21786(11) 0.87787(14) 0.0396(5) Uani 1 1 d . . .
H45 H 0.6763 -0.2592 0.8399 0.048 Uiso 0.804(4) 1 calc PR A 1
H46 H 0.6528 -0.2287 0.9184 0.048 Uiso 0.804(4) 1 calc PR A 1
H47 H 0.6379 -0.2438 0.8937 0.048 Uiso 0.196(4) 1 calc PR A 2
H48 H 0.7059 -0.2501 0.8427 0.048 Uiso 0.196(4) 1 calc PR A 2
O12 O 0.64916(10) -0.15474(7) 0.83364(8) 0.0373(3) Uani 1 1 d . A .
C42 C 0.56509(14) -0.16511(12) 0.78003(13) 0.0369(5) Uani 1 1 d . . .
H49 H 0.5652(15) -0.1980(13) 0.7345(14) 0.042(6) Uiso 1 1 d . . .
H50 H 0.5266(14) -0.1842(12) 0.8098(13) 0.036(6) Uiso 1 1 d . . .
C43 C 0.53094(14) -0.09390(12) 0.74326(13) 0.0355(5) Uani 1 1 d . A .
H51 H 0.5326(12) -0.0591(11) 0.7866(12) 0.023(5) Uiso 1 1 d . . .
H52 H 0.4700(14) -0.0969(11) 0.7091(13) 0.031(5) Uiso 1 1 d . . .
O13 O 0.58258(9) -0.06937(7) 0.69446(8) 0.0326(3) Uani 1 1 d . . .
C44 C 0.56082(13) 0.00178(11) 0.66252(12) 0.0331(4) Uani 1 1 d . A .
H53 H 0.4994 0.0027 0.6303 0.040 Uiso 1 1 calc R . .
H54 H 0.5951 0.0134 0.6250 0.040 Uiso 1 1 calc R . .
O14 O 0.72934(8) 0.04917(7) 0.75471(8) 0.0329(3) Uani 1 1 d . . .
C45 C 0.76647(13) -0.01311(11) 0.80397(14) 0.0343(5) Uani 1 1 d . . .
H55 H 0.7668(14) -0.0031(12) 0.8624(14) 0.034(6) Uiso 1 1 d . . .
H56 H 0.7310(15) -0.0606(14) 0.7811(15) 0.047(7) Uiso 1 1 d . . .
C46 C 0.85608(13) -0.02305(12) 0.80085(14) 0.0369(5) Uani 1 1 d . . .
H57 H 0.8846(17) -0.0683(15) 0.8279(16) 0.061(8) Uiso 1 1 d . . .
C47 C 0.89909(14) 0.02132(14) 0.76845(13) 0.0406(5) Uani 1 1 d . . .
H58 H 0.8734(16) 0.0672(14) 0.7422(15) 0.047(7) Uiso 1 1 d . . .
H59 H 0.9585(17) 0.0091(14) 0.7695(15) 0.054(7) Uiso 1 1 d . . .
C48 C 0.7418(10) -0.2023(7) 0.9392(8) 0.036(3) Uani 0.196(4) 1 d P A 2
H60 H 0.7631 -0.2458 0.9725 0.043 Uiso 0.196(4) 1 calc PR A 2
H61 H 0.7218 -0.1672 0.9731 0.043 Uiso 0.196(4) 1 calc PR A 2
O15 O 0.8073(6) -0.1719(5) 0.9103(5) 0.039(2) Uani 0.196(4) 1 d P A 2
C49 C 0.8868(8) -0.1654(6) 0.9716(8) 0.044(3) Uani 0.196(4) 1 d P A 2
H62 H 0.9325 -0.1589 0.9449 0.053 Uiso 0.196(4) 1 calc PR A 2
H63 H 0.8986 -0.2110 1.0029 0.053 Uiso 0.196(4) 1 calc PR A 2
C50 C 0.8922(8) -0.1017(8) 1.0335(9) 0.038(3) Uani 0.196(4) 1 d P A 2
H64 H 0.9472 -0.1084 1.0770 0.046 Uiso 0.196(4) 1 calc PR A 2
H65 H 0.8462 -0.1109 1.0594 0.046 Uiso 0.196(4) 1 calc PR A 2
C51 C 0.78492(15) 0.44582(13) 0.43638(14) 0.0439(5) Uani 1 1 d . . .
H66 H 0.7384 0.4682 0.3933 0.066 Uiso 1 1 calc R . .
H67 H 0.8146 0.4104 0.4119 0.066 Uiso 1 1 calc R . .
H68 H 0.8258 0.4829 0.4645 0.066 Uiso 1 1 calc R . .
O16 O 0.75022(12) 0.41099(10) 0.49345(10) 0.0536(4) Uani 1 1 d . . .
H69 H 0.7106 0.3831 0.4684 0.080 Uiso 1 1 calc R . .
C52 C 0.22872(16) 0.44664(14) 0.38931(17) 0.0528(6) Uani 1 1 d . . .
H70 H 0.2905 0.4502 0.3962 0.079 Uiso 1 1 calc R . .
H71 H 0.2036 0.4091 0.3492 0.079 Uiso 1 1 calc R . .
H72 H 0.2196 0.4344 0.4419 0.079 Uiso 1 1 calc R . .
O17 O 0.18894(11) 0.51345(9) 0.36142(9) 0.0469(4) Uani 1 1 d . . .
H73 H 0.2039 0.5440 0.3992 0.070 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O1 C1 C3 102.42(13) . . ?
O1 C1 C10 106.78(13) . . ?
C3 C1 C10 114.38(15) . . ?
O1 C1 C29 108.61(14) . . ?
C3 C1 C29 109.39(14) . . ?
C10 C1 C29 114.39(14) . . ?
C2 O1 C1 111.73(14) . . ?
O2 C2 O1 121.67(19) . . ?
O2 C2 C4 130.40(19) . . ?
O1 C2 C4 107.93(15) . . ?
C4 C3 C8 120.57(18) . . ?
C4 C3 C1 109.51(16) . . ?
C8 C3 C1 129.91(17) . . ?
C3 C4 C5 122.22(19) . . ?
C3 C4 C2 108.34(16) . . ?
C5 C4 C2 129.43(18) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 H1 122.6(16) . . ?
C4 C5 H1 119.4(16) . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H2 121.0(15) . . ?
C7 C6 H2 119.4(15) . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 C9 117.6(2) . . ?
C6 C7 C9 119.9(2) . . ?
C3 C8 C7 117.08(19) . . ?
C3 C8 H3 124.0(14) . . ?
C7 C8 H3 118.9(14) . . ?
F1 C9 F2 107.1(3) . . ?
F1 C9 F3 107.2(2) . . ?
F2 C9 F3 105.5(2) . . ?
F1 C9 C7 112.9(2) . . ?
F2 C9 C7 112.3(2) . . ?
F3 C9 C7 111.4(2) . . ?
C15 C10 C11 118.14(16) . . ?
C15 C10 C1 121.04(16) . . ?
C11 C10 C1 120.63(16) . . ?
C12 C11 C10 122.03(16) . . ?
C12 C11 H4 119.8(12) . . ?
C10 C11 H4 118.1(12) . . ?
C11 C12 C13 118.42(17) . . ?
C11 C12 C16 120.30(16) . . ?
C13 C12 C16 121.21(16) . . ?
O8 C13 C14 118.72(15) . . ?
O8 C13 C12 120.34(16) . . ?
C14 C13 C12 120.79(16) . . ?
C15 C14 C13 119.13(16) . . ?
C15 C14 C25 119.92(17) . . ?
C13 C14 C25 120.95(16) . . ?
C14 C15 C10 121.48(17) . . ?
C14 C15 H5 119.6(12) . . ?
C10 C15 H5 118.8(12) . . ?
O3 C16 C12 115.69(15) . . ?
O3 C16 H6 109.0(11) . . ?
C12 C16 H6 108.9(11) . . ?
O3 C16 H7 104.7(11) . . ?
C12 C16 H7 108.9(11) . . ?
H6 C16 H7 109.5(16) . . ?
C16 O3 C17 114.41(14) . . ?
O3 C17 C18 107.40(16) . . ?
O3 C17 H8 108.7(12) . . ?
C18 C17 H8 110.9(12) . . ?
O3 C17 H9 109.9(12) . . ?
C18 C17 H9 111.0(12) . . ?
H8 C17 H9 109.0(17) . . ?
O4 C18 C17 108.06(15) . . ?
O4 C18 H10 108.7(12) . . ?
C17 C18 H10 111.1(12) . . ?
O4 C18 H11 110.3(14) . . ?
C17 C18 H11 108.5(13) . . ?
H10 C18 H11 110.2(17) . . ?
C19 O4 C18 113.20(14) . . ?
O4 C19 C20 107.15(16) . . ?
O4 C19 H12 109.7(12) . . ?
C20 C19 H12 110.1(12) . . ?
O4 C19 H13 109.5(13) . . ?
C20 C19 H13 109.9(13) . . ?
H12 C19 H13 110.5(18) . . ?
O5 C20 C19 108.70(17) . . ?
O5 C20 H14 110.0(13) . . ?
C19 C20 H14 111.5(13) . . ?
O5 C20 H15 109.7(12) . . ?
C19 C20 H15 108.6(12) . . ?
H14 C20 H15 108.2(18) . . ?
C21 O5 C20 112.78(16) . . ?
O5 C21 C22 108.31(17) . . ?
O5 C21 H16 110.7(13) . . ?
C22 C21 H16 108.7(13) . . ?
O5 C21 H17 112.4(13) . . ?
C22 C21 H17 109.6(13) . . ?
H16 C21 H17 107.1(18) . . ?
O6 C22 C21 107.91(17) . . ?
O6 C22 H18 109.1(12) . . ?
C21 C22 H18 112.1(12) . . ?
O6 C22 H19 111.1(13) . . ?
C21 C22 H19 110.2(13) . . ?
H18 C22 H19 106.4(18) . . ?
C22 O6 C23 112.90(15) . . ?
O6 C23 C24 109.06(16) . . ?
O6 C23 H20 110.1(12) . . ?
C24 C23 H20 112.2(12) . . ?
O6 C23 H21 111.5(12) . . ?
C24 C23 H21 109.4(12) . . ?
H20 C23 H21 104.5(18) . . ?
O7 C24 C23 108.43(16) . . ?
O7 C24 H22 108.0(12) . . ?
C23 C24 H22 110.8(12) . . ?
O7 C24 H23 109.1(12) . . ?
C23 C24 H23 110.4(12) . . ?
H22 C24 H23 110.0(17) . . ?
C24 O7 C25 113.79(14) . . ?
O7 C25 C14 113.83(14) . . ?
O7 C25 H24 109.8(11) . . ?
C14 C25 H24 109.5(11) . . ?
O7 C25 H25 102.7(11) . . ?
C14 C25 H25 112.0(12) . . ?
H24 C25 H25 108.6(16) . . ?
C13 O8 C26 114.55(14) . . ?
O8 C26 C27 108.80(16) . . ?
O8 C26 H26 108.9(12) . . ?
C27 C26 H26 109.6(12) . . ?
O8 C26 H27 108.9(13) . . ?
C27 C26 H27 108.8(13) . . ?
H26 C26 H27 111.8(18) . . ?
C28 C27 C26 126.0(2) . . ?
C28 C27 H28 119.9(13) . . ?
C26 C27 H28 114.0(13) . . ?
C27 C28 H29 120.2(15) . . ?
C27 C28 H30 122.1(14) . . ?
H29 C28 H30 118(2) . . ?
C30 C29 C34 118.86(16) . . ?
C30 C29 C1 122.12(16) . . ?
C34 C29 C1 118.79(16) . . ?
C29 C30 C31 121.14(17) . . ?
C29 C30 H31 120.9(12) . . ?
C31 C30 H31 118.0(12) . . ?
C30 C31 C32 119.14(17) . . ?
C30 C31 C35 120.11(18) . . ?
C32 C31 C35 120.70(17) . . ?
O14 C32 C33 119.66(17) . . ?
O14 C32 C31 119.61(17) . . ?
C33 C32 C31 120.66(16) . . ?
C34 C33 C32 118.68(17) . . ?
C34 C33 C44 119.83(17) . . ?
C32 C33 C44 121.45(16) . . ?
C29 C34 C33 121.36(17) . . ?
C29 C34 H32 118.3(12) . . ?
C33 C34 H32 120.2(12) . . ?
O9 C35 C31 107.68(15) . . ?
O9 C35 H33 109.6(13) . . ?
C31 C35 H33 111.1(13) . . ?
O9 C35 H34 108.1(12) . . ?
C31 C35 H34 109.1(12) . . ?
H33 C35 H34 111.2(18) . . ?
C35 O9 C36 112.97(16) . . ?
O9 C36 C37 108.36(19) . . ?
O9 C36 H35 108.3(14) . . ?
C37 C36 H35 111.9(15) . . ?
O9 C36 H36 112.0(15) . . ?
C37 C36 H36 106.5(15) . . ?
H35 C36 H36 110(2) . . ?
O10 C37 C36 107.7(2) . . ?
O10 C37 H37 107.6(14) . . ?
C36 C37 H37 109.8(14) . . ?
O10 C37 H38 109.0(15) . . ?
C36 C37 H38 110.9(15) . . ?
H37 C37 H38 112(2) . . ?
C37 O10 C38 109.5(2) . . ?
C37 O10 C50 140.5(6) . . ?
C38 O10 C50 32.5(5) . . ?
O10 C38 C39 105.9(3) . . ?
O10 C38 H39 110.6 . . ?
C39 C38 H39 110.6 . . ?
O10 C38 H40 110.6 . . ?
C39 C38 H40 110.6 . . ?
H39 C38 H40 108.7 . . ?
O11 C39 C38 109.9(3) . . ?
O11 C39 H41 109.7 . . ?
C38 C39 H41 109.7 . . ?
O11 C39 H42 109.7 . . ?
C38 C39 H42 109.7 . . ?
H41 C39 H42 108.2 . . ?
C40 O11 C39 110.8(3) . . ?
O11 C40 C41 109.6(3) . . ?
O11 C40 H43 109.8 . . ?
C41 C40 H43 109.8 . . ?
O11 C40 H44 109.8 . . ?
C41 C40 H44 109.8 . . ?
H43 C40 H44 108.2 . . ?
C48 C41 O12 110.3(6) . . ?
C48 C41 C40 29.3(7) . . ?
O12 C41 C40 109.5(2) . . ?
C48 C41 H45 131.3 . . ?
O12 C41 H45 109.8 . . ?
C40 C41 H45 109.8 . . ?
C48 C41 H46 82.6 . . ?
O12 C41 H46 109.8 . . ?
C40 C41 H46 109.8 . . ?
H45 C41 H46 108.2 . . ?
C48 C41 H47 109.6 . . ?
O12 C41 H47 109.6 . . ?
C40 C41 H47 132.3 . . ?
H45 C41 H47 81.2 . . ?
H46 C41 H47 29.6 . . ?
C48 C41 H48 109.6 . . ?
O12 C41 H48 109.6 . . ?
C40 C41 H48 83.1 . . ?
H45 C41 H48 29.2 . . ?
H46 C41 H48 130.8 . . ?
H47 C41 H48 108.1 . . ?
C41 O12 C42 112.84(16) . . ?
O12 C42 C43 108.62(17) . . ?
O12 C42 H49 111.5(13) . . ?
C43 C42 H49 107.6(13) . . ?
O12 C42 H50 110.8(13) . . ?
C43 C42 H50 108.7(13) . . ?
H49 C42 H50 109.5(18) . . ?
O13 C43 C42 108.54(17) . . ?
O13 C43 H51 110.1(11) . . ?
C42 C43 H51 110.0(11) . . ?
O13 C43 H52 109.5(12) . . ?
C42 C43 H52 112.3(12) . . ?
H51 C43 H52 106.5(16) . . ?
C43 O13 C44 113.32(15) . . ?
O13 C44 C33 113.17(15) . . ?
O13 C44 H53 108.9 . . ?
C33 C44 H53 108.9 . . ?
O13 C44 H54 108.9 . . ?
C33 C44 H54 108.9 . . ?
H53 C44 H54 107.8 . . ?
C32 O14 C45 114.17(14) . . ?
O14 C45 C46 108.87(17) . . ?
O14 C45 H55 107.8(12) . . ?
C46 C45 H55 109.7(12) . . ?
O14 C45 H56 111.0(13) . . ?
C46 C45 H56 108.4(13) . . ?
H55 C45 H56 111.0(18) . . ?
C47 C46 C45 126.2(2) . . ?
C47 C46 H57 119.4(16) . . ?
C45 C46 H57 114.4(16) . . ?
C46 C47 H58 121.6(14) . . ?
C46 C47 H59 119.4(15) . . ?
H58 C47 H59 119(2) . . ?
C41 C48 O15 105.5(10) . . ?
C41 C48 H60 110.6 . . ?
O15 C48 H60 110.6 . . ?
C41 C48 H61 110.6 . . ?
O15 C48 H61 110.6 . . ?
H60 C48 H61 108.8 . . ?
C49 O15 C48 113.3(9) . . ?
O15 C49 C50 114.9(10) . . ?
O15 C49 H62 108.5 . . ?
C50 C49 H62 108.5 . . ?
O15 C49 H63 108.5 . . ?
C50 C49 H63 108.5 . . ?
H62 C49 H63 107.5 . . ?
C49 C50 O10 126.5(10) . . ?
C49 C50 H64 105.7 . . ?
O10 C50 H64 105.7 . . ?
C49 C50 H65 105.7 . . ?
O10 C50 H65 105.7 . . ?
H64 C50 H65 106.1 . . ?
O16 C51 H66 109.5 . . ?
O16 C51 H67 109.5 . . ?
H66 C51 H67 109.5 . . ?
O16 C51 H68 109.5 . . ?
H66 C51 H68 109.5 . . ?
H67 C51 H68 109.5 . . ?
C51 O16 H69 109.5 . . ?
O17 C52 H70 109.5 . . ?
O17 C52 H71 109.5 . . ?
H70 C52 H71 109.5 . . ?
O17 C52 H72 109.5 . . ?
H70 C52 H72 109.5 . . ?
H71 C52 H72 109.5 . . ?
C52 O17 H73 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.474(2) . ?
C1 C3 1.520(3) . ?
C1 C10 1.522(2) . ?
C1 C29 1.525(2) . ?
O1 C2 1.365(2) . ?
C2 O2 1.202(2) . ?
C2 C4 1.480(3) . ?
C3 C4 1.377(3) . ?
C3 C8 1.387(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.381(3) . ?
C5 H1 0.92(3) . ?
C6 C7 1.394(3) . ?
C6 H2 0.96(3) . ?
C7 C8 1.393(3) . ?
C7 C9 1.503(3) . ?
C8 H3 0.97(2) . ?
C9 F1 1.307(3) . ?
C9 F2 1.347(4) . ?
C9 F3 1.348(3) . ?
C10 C15 1.394(2) . ?
C10 C11 1.399(3) . ?
C11 C12 1.392(3) . ?
C11 H4 0.95(2) . ?
C12 C13 1.403(2) . ?
C12 C16 1.518(3) . ?
C13 O8 1.377(2) . ?
C13 C14 1.399(3) . ?
C14 C15 1.393(3) . ?
C14 C25 1.509(2) . ?
C15 H5 0.93(2) . ?
C16 O3 1.423(2) . ?
C16 H6 0.98(2) . ?
C16 H7 1.01(2) . ?
O3 C17 1.427(2) . ?
C17 C18 1.506(3) . ?
C17 H8 1.00(2) . ?
C17 H9 0.99(2) . ?
C18 O4 1.422(2) . ?
C18 H10 1.04(2) . ?
C18 H11 1.02(2) . ?
O4 C19 1.416(2) . ?
C19 C20 1.498(3) . ?
C19 H12 1.03(2) . ?
C19 H13 1.00(2) . ?
C20 O5 1.423(2) . ?
C20 H14 0.99(2) . ?
C20 H15 1.01(2) . ?
O5 C21 1.418(2) . ?
C21 C22 1.499(3) . ?
C21 H16 1.00(2) . ?
C21 H17 1.04(2) . ?
C22 O6 1.417(2) . ?
C22 H18 1.03(2) . ?
C22 H19 0.98(2) . ?
O6 C23 1.419(2) . ?
C23 C24 1.506(3) . ?
C23 H20 0.99(2) . ?
C23 H21 1.01(2) . ?
C24 O7 1.423(2) . ?
C24 H22 1.01(2) . ?
C24 H23 1.04(2) . ?
O7 C25 1.430(2) . ?
C25 H24 0.991(19) . ?
C25 H25 0.98(2) . ?
O8 C26 1.451(2) . ?
C26 C27 1.487(3) . ?
C26 H26 0.99(2) . ?
C26 H27 0.97(2) . ?
C27 C28 1.304(3) . ?
C27 H28 1.01(2) . ?
C28 H29 1.00(3) . ?
C28 H30 0.99(3) . ?
C29 C30 1.389(3) . ?
C29 C34 1.394(3) . ?
C30 C31 1.394(3) . ?
C30 H31 0.94(2) . ?
C31 C32 1.399(3) . ?
C31 C35 1.505(3) . ?
C32 O14 1.378(2) . ?
C32 C33 1.399(3) . ?
C33 C34 1.397(3) . ?
C33 C44 1.510(3) . ?
C34 H32 0.99(2) . ?
C35 O9 1.420(2) . ?
C35 H33 0.97(2) . ?
C35 H34 1.00(2) . ?
O9 C36 1.423(2) . ?
C36 C37 1.488(3) . ?
C36 H35 0.98(3) . ?
C36 H36 0.98(3) . ?
C37 O10 1.410(3) . ?
C37 H37 1.05(3) . ?
C37 H38 1.08(3) . ?
O10 C38 1.424(3) . ?
O10 C50 1.584(15) . ?
C38 C39 1.490(5) . ?
C38 H39 0.9900 . ?
C38 H40 0.9900 . ?
C39 O11 1.424(3) . ?
C39 H41 0.9900 . ?
C39 H42 0.9900 . ?
O11 C40 1.415(4) . ?
C40 C41 1.550(4) . ?
C40 H43 0.9900 . ?
C40 H44 0.9900 . ?
C41 C48 1.222(13) . ?
C41 O12 1.419(2) . ?
C41 H45 0.9900 . ?
C41 H46 0.9900 . ?
C41 H47 0.9900 . ?
C41 H48 0.9900 . ?
O12 C42 1.419(3) . ?
C42 C43 1.500(3) . ?
C42 H49 0.99(2) . ?
C42 H50 0.98(2) . ?
C43 O13 1.423(2) . ?
C43 H51 0.98(2) . ?
C43 H52 0.99(2) . ?
O13 C44 1.434(2) . ?
C44 H53 0.9900 . ?
C44 H54 0.9900 . ?
O14 C45 1.454(2) . ?
C45 C46 1.487(3) . ?
C45 H55 1.02(2) . ?
C45 H56 1.06(3) . ?
C46 C47 1.306(3) . ?
C46 H57 1.00(3) . ?
C47 H58 1.00(3) . ?
C47 H59 0.99(3) . ?
C48 O15 1.418(16) . ?
C48 H60 0.9900 . ?
C48 H61 0.9900 . ?
O15 C49 1.411(15) . ?
C49 C50 1.573(19) . ?
C49 H62 0.9900 . ?
C49 H63 0.9900 . ?
C50 H64 0.9900 . ?
C50 H65 0.9900 . ?
C51 O16 1.419(3) . ?
C51 H66 0.9800 . ?
C51 H67 0.9800 . ?
C51 H68 0.9800 . ?
O16 H69 0.8400 . ?
C52 O17 1.416(3) . ?
C52 H70 0.9800 . ?
C52 H71 0.9800 . ?
C52 H72 0.9800 . ?
O17 H73 0.8400 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 O1 C2 2.60(18) . . . . ?
C10 C1 O1 C2 123.12(15) . . . . ?
C29 C1 O1 C2 -113.06(16) . . . . ?
C1 O1 C2 O2 176.95(18) . . . . ?
C1 O1 C2 C4 -2.8(2) . . . . ?
O1 C1 C3 C4 -1.40(19) . . . . ?
C10 C1 C3 C4 -116.51(17) . . . . ?
C29 C1 C3 C4 113.69(17) . . . . ?
O1 C1 C3 C8 179.42(18) . . . . ?
C10 C1 C3 C8 64.3(2) . . . . ?
C29 C1 C3 C8 -65.5(2) . . . . ?
C8 C3 C4 C5 -1.7(3) . . . . ?
C1 C3 C4 C5 179.01(19) . . . . ?
C8 C3 C4 C2 179.12(17) . . . . ?
C1 C3 C4 C2 -0.1(2) . . . . ?
O2 C2 C4 C3 -177.9(2) . . . . ?
O1 C2 C4 C3 1.8(2) . . . . ?
O2 C2 C4 C5 3.0(4) . . . . ?
O1 C2 C4 C5 -177.3(2) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C2 C4 C5 C6 -178.9(2) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
C5 C6 C7 C9 -179.7(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C1 C3 C8 C7 178.87(19) . . . . ?
C6 C7 C8 C3 1.7(3) . . . . ?
C9 C7 C8 C3 -179.9(2) . . . . ?
C8 C7 C9 F1 171.8(3) . . . . ?
C6 C7 C9 F1 -9.8(4) . . . . ?
C8 C7 C9 F2 -67.0(3) . . . . ?
C6 C7 C9 F2 111.5(3) . . . . ?
C8 C7 C9 F3 51.2(3) . . . . ?
C6 C7 C9 F3 -130.4(2) . . . . ?
O1 C1 C10 C15 -94.72(18) . . . . ?
C3 C1 C10 C15 17.8(2) . . . . ?
C29 C1 C10 C15 145.10(17) . . . . ?
O1 C1 C10 C11 80.14(19) . . . . ?
C3 C1 C10 C11 -167.33(16) . . . . ?
C29 C1 C10 C11 -40.0(2) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C1 C10 C11 C12 -174.97(16) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 C16 176.25(16) . . . . ?
C11 C12 C13 O8 176.25(15) . . . . ?
C16 C12 C13 O8 -0.5(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C16 C12 C13 C14 -176.11(16) . . . . ?
O8 C13 C14 C15 -175.91(15) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
O8 C13 C14 C25 3.9(2) . . . . ?
C12 C13 C14 C25 179.56(16) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C25 C14 C15 C10 179.90(16) . . . . ?
C11 C10 C15 C14 0.4(3) . . . . ?
C1 C10 C15 C14 175.37(16) . . . . ?
C11 C12 C16 O3 111.46(19) . . . . ?
C13 C12 C16 O3 -71.8(2) . . . . ?
C12 C16 O3 C17 -61.7(2) . . . . ?
C16 O3 C17 C18 177.80(15) . . . . ?
O3 C17 C18 O4 -66.5(2) . . . . ?
C17 C18 O4 C19 -174.66(17) . . . . ?
C18 O4 C19 C20 -176.50(17) . . . . ?
O4 C19 C20 O5 -61.3(2) . . . . ?
C19 C20 O5 C21 175.46(17) . . . . ?
C20 O5 C21 C22 -169.43(17) . . . . ?
O5 C21 C22 O6 64.4(2) . . . . ?
C21 C22 O6 C23 177.25(16) . . . . ?
C22 O6 C23 C24 170.81(16) . . . . ?
O6 C23 C24 O7 61.3(2) . . . . ?
C23 C24 O7 C25 -178.50(15) . . . . ?
C24 O7 C25 C14 58.7(2) . . . . ?
C15 C14 C25 O7 -108.55(19) . . . . ?
C13 C14 C25 O7 71.6(2) . . . . ?
C14 C13 O8 C26 -96.73(19) . . . . ?
C12 C13 O8 C26 87.6(2) . . . . ?
C13 O8 C26 C27 164.91(16) . . . . ?
O8 C26 C27 C28 -14.3(3) . . . . ?
O1 C1 C29 C30 6.0(2) . . . . ?
C3 C1 C29 C30 -105.06(19) . . . . ?
C10 C1 C29 C30 125.14(18) . . . . ?
O1 C1 C29 C34 -179.65(15) . . . . ?
C3 C1 C29 C34 69.3(2) . . . . ?
C10 C1 C29 C34 -60.5(2) . . . . ?
C34 C29 C30 C31 -0.9(3) . . . . ?
C1 C29 C30 C31 173.43(16) . . . . ?
C29 C30 C31 C32 -2.7(3) . . . . ?
C29 C30 C31 C35 -179.94(16) . . . . ?
C30 C31 C32 O14 -179.25(16) . . . . ?
C35 C31 C32 O14 -2.1(3) . . . . ?
C30 C31 C32 C33 3.6(3) . . . . ?
C35 C31 C32 C33 -179.22(17) . . . . ?
O14 C32 C33 C34 -177.92(16) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
O14 C32 C33 C44 4.3(3) . . . . ?
C31 C32 C33 C44 -178.51(17) . . . . ?
C30 C29 C34 C33 3.9(3) . . . . ?
C1 C29 C34 C33 -170.69(16) . . . . ?
C32 C33 C34 C29 -3.0(3) . . . . ?
C44 C33 C34 C29 174.76(17) . . . . ?
C30 C31 C35 O9 89.3(2) . . . . ?
C32 C31 C35 O9 -87.9(2) . . . . ?
C31 C35 O9 C36 162.74(18) . . . . ?
C35 O9 C36 C37 -175.0(2) . . . . ?
O9 C36 C37 O10 66.5(3) . . . . ?
C36 C37 O10 C38 -168.0(2) . . . . ?
C36 C37 O10 C50 179.5(8) . . . . ?
C37 O10 C38 C39 -175.5(2) . . . . ?
C50 O10 C38 C39 -10.3(9) . . . . ?
O10 C38 C39 O11 -73.9(3) . . . . ?
C38 C39 O11 C40 166.0(3) . . . . ?
C39 O11 C40 C41 175.0(3) . . . . ?
O11 C40 C41 C48 -33.9(12) . . . . ?
O11 C40 C41 O12 63.1(3) . . . . ?
C48 C41 O12 C42 -159.1(8) . . . . ?
C40 C41 O12 C42 169.6(2) . . . . ?
C41 O12 C42 C43 173.99(16) . . . . ?
O12 C42 C43 O13 64.2(2) . . . . ?
C42 C43 O13 C44 -174.31(16) . . . . ?
C43 O13 C44 C33 64.2(2) . . . . ?
C34 C33 C44 O13 -107.4(2) . . . . ?
C32 C33 C44 O13 70.3(2) . . . . ?
C33 C32 O14 C45 -95.7(2) . . . . ?
C31 C32 O14 C45 87.1(2) . . . . ?
C32 O14 C45 C46 -159.27(17) . . . . ?
O14 C45 C46 C47 8.1(3) . . . . ?
O12 C41 C48 O15 -64.7(10) . . . . ?
C40 C41 C48 O15 29.1(8) . . . . ?
C41 C48 O15 C49 -166.7(10) . . . . ?
C48 O15 C49 C50 -76.0(13) . . . . ?
O15 C49 C50 O10 -64.6(15) . . . . ?
C37 O10 C50 C49 -163.8(7) . . . . ?
C38 O10 C50 C49 173.9(18) . . . . ?
