#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/79/4027913.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_4027913
loop_
_publ_author_name
'Tao Xie'
'Shu-Zhen Hu'
'Chuan-Feng Chen'
_publ_section_title
;
 Triptycene-Derived Homooxacalixarene Analogues: Synthesis, Structures,
 and Complexation with Fullerenes C60 and C70
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              981
_journal_page_last               987
_journal_paper_doi               10.1021/jo302459m
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C76 H64 O6, 2(C H Cl3)'
_chemical_formula_sum            'C78 H66 Cl6 O6'
_chemical_formula_weight         1312.01
_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                109.558(3)
_cell_angle_beta                 90.173(5)
_cell_angle_gamma                100.381(6)
_cell_formula_units_Z            2
_cell_length_a                   8.884(2)
_cell_length_b                   17.286(5)
_cell_length_c                   23.428(6)
_cell_measurement_reflns_used    10302
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.29
_cell_volume                     3326.9(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0859P)²+8.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                9109
_reflns_number_total             11725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302459m_si_004.cif
_cod_data_source_block           mx1333
_cod_original_cell_volume        3326.7(16)
_cod_database_code               4027913
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
Cl1 Cl 0.9705(3) 0.3171(2) 0.59009(9) 0.1265(11) Uani 1 1 d .
Cl2 Cl 0.9537(2) 0.20079(14) 0.46984(11) 0.0950(7) Uani 1 1 d .
Cl3 Cl 0.9844(3) 0.37392(16) 0.48787(11) 0.1113(9) Uani 1 1 d .
Cl4 Cl 0.5134(3) 0.71388(17) 0.18254(11) 0.1141(9) Uani 1 1 d .
Cl5 Cl 0.5712(2) 0.84089(14) 0.12928(11) 0.0914(7) Uani 1 1 d .
Cl6 Cl 0.5681(5) 0.6723(2) 0.05766(11) 0.1617(16) Uani 1 1 d .
O1 O 0.5381(4) 0.2400(2) 0.47615(14) 0.0354(8) Uani 1 1 d .
O2 O 0.4625(4) 0.3858(2) 0.62127(16) 0.0415(9) Uani 1 1 d .
O3 O 0.2520(4) 0.5220(2) 0.28553(15) 0.0364(8) Uani 1 1 d .
O4 O 1.0160(4) 0.2097(3) -0.11307(15) 0.0452(9) Uani 1 1 d .
O5 O 0.9560(4) 0.3870(2) -0.16972(15) 0.0430(9) Uani 1 1 d .
O6 O 0.7560(4) 0.5128(2) 0.21226(15) 0.0371(8) Uani 1 1 d .
C1 C 0.4787(5) 0.2252(3) 0.4177(2) 0.0289(10) Uani 1 1 d .
C2 C 0.3417(5) 0.2474(3) 0.4056(2) 0.0264(10) Uani 1 1 d .
H2 H 0.2811 0.2719 0.4376 0.032 Uiso 1 1 calc R
C3 C 0.2965(5) 0.2327(3) 0.3455(2) 0.0262(10) Uani 1 1 d .
C4 C 0.3854(5) 0.1973(3) 0.29828(19) 0.0265(10) Uani 1 1 d .
C5 C 0.5204(5) 0.1756(3) 0.3110(2) 0.0289(10) Uani 1 1 d .
H5 H 0.5810 0.1510 0.2791 0.035 Uiso 1 1 calc R
C6 C 0.5667(5) 0.1902(3) 0.3711(2) 0.0318(11) Uani 1 1 d .
H6 H 0.6601 0.1759 0.3802 0.038 Uiso 1 1 calc R
C7 C 0.1521(5) 0.2548(3) 0.32379(19) 0.0253(10) Uani 1 1 d .
H7 H 0.0890 0.2808 0.3577 0.030 Uiso 1 1 calc R
C8 C 0.2119(5) 0.3116(3) 0.2880(2) 0.0274(10) Uani 1 1 d .
C9 C 0.2998(5) 0.2751(3) 0.24010(19) 0.0270(10) Uani 1 1 d .
C10 C 0.3157(5) 0.1873(3) 0.23582(19) 0.0250(10) Uani 1 1 d .
H10 H 0.3787 0.1612 0.2020 0.030 Uiso 1 1 calc R
C11 C 0.1534(5) 0.1368(3) 0.23009(19) 0.0257(10) Uani 1 1 d .
C12 C 0.0650(5) 0.1734(3) 0.27736(19) 0.0250(10) Uani 1 1 d .
C13 C -0.0833(5) 0.1354(3) 0.2798(2) 0.0301(10) Uani 1 1 d .
H13 H -0.1434 0.1607 0.3117 0.036 Uiso 1 1 calc R
C14 C -0.1446(6) 0.0598(3) 0.2354(2) 0.0371(12) Uani 1 1 d .
H14 H -0.2472 0.0333 0.2369 0.044 Uiso 1 1 calc R
C15 C -0.0575(6) 0.0226(3) 0.1886(2) 0.0381(12) Uani 1 1 d .
H15 H -0.1002 -0.0296 0.1586 0.046 Uiso 1 1 calc R
C16 C 0.0915(5) 0.0613(3) 0.1857(2) 0.0309(11) Uani 1 1 d .
H16 H 0.1508 0.0363 0.1534 0.037 Uiso 1 1 calc R
C17 C 0.1956(5) 0.3937(3) 0.3014(2) 0.0265(10) Uani 1 1 d .
H17 H 0.1362 0.4185 0.3337 0.032 Uiso 1 1 calc R
C18 C 0.2675(5) 0.4399(3) 0.2669(2) 0.0304(10) Uani 1 1 d .
C19 C 0.3511(6) 0.4034(3) 0.2191(2) 0.0338(11) Uani 1 1 d .
H19 H 0.3982 0.4348 0.1953 0.041 Uiso 1 1 calc R
C20 C 0.3667(5) 0.3204(3) 0.2056(2) 0.0307(11) Uani 1 1 d .
H20 H 0.4236 0.2952 0.1725 0.037 Uiso 1 1 calc R
C21 C 0.4291(6) 0.2327(3) 0.5204(2) 0.0361(11) Uani 1 1 d .
H21A H 0.3640 0.1760 0.5067 0.043 Uiso 1 1 calc R
H21B H 0.3620 0.2742 0.5261 0.043 Uiso 1 1 calc R
C22 C 0.5193(5) 0.2483(3) 0.5794(2) 0.0319(11) Uani 1 1 d .
C23 C 0.5814(5) 0.1842(3) 0.5881(2) 0.0319(11) Uani 1 1 d .
H23 H 0.5725 0.1324 0.5557 0.038 Uiso 1 1 calc R
C24 C 0.6565(5) 0.1946(3) 0.6433(2) 0.0318(11) Uani 1 1 d .
C25 C 0.6725(6) 0.2723(3) 0.6893(2) 0.0337(11) Uani 1 1 d .
H25 H 0.7250 0.2810 0.7269 0.040 Uiso 1 1 calc R
C26 C 0.6141(6) 0.3367(3) 0.6813(2) 0.0322(11) Uani 1 1 d .
C27 C 0.5355(5) 0.3241(3) 0.6261(2) 0.0318(11) Uani 1 1 d .
C28 C 0.7125(6) 0.1233(3) 0.6533(2) 0.0343(11) Uani 1 1 d .
C29 C 0.7881(6) 0.0720(3) 0.6096(3) 0.0443(13) Uani 1 1 d .
H29 H 0.8063 0.0823 0.5726 0.053 Uiso 1 1 calc R
C30 C 0.8380(7) 0.0051(3) 0.6192(3) 0.0534(15) Uani 1 1 d .
H30 H 0.8930 -0.0288 0.5894 0.064 Uiso 1 1 calc R
C31 C 0.8080(7) -0.0120(3) 0.6719(3) 0.0533(16) Uani 1 1 d .
H31 H 0.8408 -0.0581 0.6781 0.064 Uiso 1 1 calc R
C32 C 0.7297(7) 0.0385(3) 0.7160(3) 0.0514(15) Uani 1 1 d .
H32 H 0.7082 0.0268 0.7523 0.062 Uiso 1 1 calc R
C33 C 0.6832(6) 0.1058(3) 0.7069(2) 0.0420(13) Uani 1 1 d .
H33 H 0.6308 0.1406 0.7373 0.050 Uiso 1 1 calc R
C34 C 0.5373(7) 0.4357(3) 0.5867(2) 0.0443(13) Uani 1 1 d .
H34A H 0.5608 0.3991 0.5466 0.053 Uiso 1 1 calc R
H34B H 0.6343 0.4713 0.6087 0.053 Uiso 1 1 calc R
C35 C 0.4256(9) 0.4900(4) 0.5792(3) 0.0633(19) Uani 1 1 d .
H35B H 0.4701 0.5209 0.5526 0.076 Uiso 1 1 calc R
H35A H 0.3294 0.4525 0.5580 0.076 Uiso 1 1 calc R
C36 C 0.3864(8) 0.5514(4) 0.6359(3) 0.0596(17) Uani 1 1 d .
H36B H 0.4799 0.5929 0.6556 0.072 Uiso 1 1 calc R
H36A H 0.3483 0.5220 0.6642 0.072 Uiso 1 1 calc R
C37 C 0.2650(7) 0.5964(4) 0.6235(4) 0.0666(19) Uani 1 1 d .
H37B H 0.2973 0.6202 0.5919 0.100 Uiso 1 1 calc R
H37C H 0.2518 0.6414 0.6608 0.100 Uiso 1 1 calc R
H37A H 0.1676 0.5567 0.6097 0.100 Uiso 1 1 calc R
C38 C 0.3664(6) 0.5800(3) 0.2687(2) 0.0391(12) Uani 1 1 d .
H38A H 0.3327 0.5849 0.2300 0.047 Uiso 1 1 calc R
H38B H 0.4649 0.5601 0.2635 0.047 Uiso 1 1 calc R
C39 C 0.9563(6) 0.1968(3) -0.0616(2) 0.0355(11) Uani 1 1 d .
C40 C 1.0435(6) 0.1602(3) -0.0322(2) 0.0384(12) Uani 1 1 d .
H40 H 1.1333 0.1420 -0.0493 0.046 Uiso 1 1 calc R
C41 C 0.9984(5) 0.1502(3) 0.0224(2) 0.0345(11) Uani 1 1 d .
H41 H 1.0581 0.1255 0.0425 0.041 Uiso 1 1 calc R
C42 C 0.8674(5) 0.1762(3) 0.0472(2) 0.0277(10) Uani 1 1 d .
C43 C 0.7802(5) 0.2109(3) 0.0160(2) 0.0266(10) Uani 1 1 d .
C44 C 0.8217(5) 0.2215(3) -0.0379(2) 0.0310(11) Uani 1 1 d .
H44 H 0.7604 0.2450 -0.0584 0.037 Uiso 1 1 calc R
C45 C 0.8056(5) 0.1734(3) 0.1072(2) 0.0296(10) Uani 1 1 d .
H45 H 0.8699 0.1490 0.1292 0.036 Uiso 1 1 calc R
C46 C 0.7943(5) 0.2635(3) 0.1431(2) 0.0275(10) Uani 1 1 d .
C47 C 0.7067(5) 0.2984(3) 0.11203(19) 0.0274(10) Uani 1 1 d .
C48 C 0.6395(5) 0.2372(3) 0.0498(2) 0.0278(10) Uani 1 1 d .
H48 H 0.5751 0.2615 0.0278 0.033 Uiso 1 1 calc R
C49 C 0.5520(5) 0.1593(3) 0.06073(19) 0.0283(10) Uani 1 1 d .
C50 C 0.6413(5) 0.1247(3) 0.0912(2) 0.0288(10) Uani 1 1 d .
C51 C 0.5797(6) 0.0529(3) 0.1030(2) 0.0366(12) Uani 1 1 d .
H51 H 0.6396 0.0303 0.1247 0.044 Uiso 1 1 calc R
C52 C 0.4275(6) 0.0138(3) 0.0826(2) 0.0416(13) Uani 1 1 d .
H52 H 0.3843 -0.0363 0.0897 0.050 Uiso 1 1 calc R
C53 C 0.3407(6) 0.0481(3) 0.0521(2) 0.0410(13) Uani 1 1 d .
H53 H 0.2378 0.0211 0.0381 0.049 Uiso 1 1 calc R
C54 C 0.4015(5) 0.1216(3) 0.0415(2) 0.0351(11) Uani 1 1 d .
H54 H 0.3401 0.1455 0.0214 0.042 Uiso 1 1 calc R
C55 C 0.8646(6) 0.3117(3) 0.1992(2) 0.0323(11) Uani 1 1 d .
H55 H 0.9220 0.2878 0.2209 0.039 Uiso 1 1 calc R
C56 C 0.8524(6) 0.3947(3) 0.2244(2) 0.0343(11) Uani 1 1 d .
H56 H 0.9014 0.4277 0.2632 0.041 Uiso 1 1 calc R
C57 C 0.7682(5) 0.4299(3) 0.1928(2) 0.0315(11) Uani 1 1 d .
C58 C 0.6925(5) 0.3808(3) 0.1362(2) 0.0289(10) Uani 1 1 d .
H58 H 0.6326 0.4041 0.1150 0.035 Uiso 1 1 calc R
C59 C 0.9184(6) 0.2288(4) -0.1521(2) 0.0409(13) Uani 1 1 d .
H59B H 0.8736 0.2775 -0.1289 0.049 Uiso 1 1 calc R
H59A H 0.8335 0.1806 -0.1706 0.049 Uiso 1 1 calc R
C60 C 1.0117(6) 0.2482(3) -0.2010(2) 0.0359(11) Uani 1 1 d .
C61 C 1.0303(6) 0.3272(3) -0.2067(2) 0.0355(11) Uani 1 1 d .
C62 C 1.1131(6) 0.3447(3) -0.2532(2) 0.0334(11) Uani 1 1 d .
C63 C 1.1720(6) 0.2815(3) -0.2945(2) 0.0359(11) Uani 1 1 d .
H63 H 1.2272 0.2930 -0.3264 0.043 Uiso 1 1 calc R
C64 C 1.1529(6) 0.2014(3) -0.2910(2) 0.0339(11) Uani 1 1 d .
C65 C 1.0736(5) 0.1862(3) -0.2433(2) 0.0350(11) Uani 1 1 d .
H65 H 1.0616 0.1324 -0.2396 0.042 Uiso 1 1 calc R
C66 C 1.2091(6) 0.1328(3) -0.3378(2) 0.0379(12) Uani 1 1 d .
C67 C 1.1828(7) 0.1196(3) -0.3992(2) 0.0478(14) Uani 1 1 d .
H67 H 1.1351 0.1573 -0.4111 0.057 Uiso 1 1 calc R
C68 C 1.2250(8) 0.0524(4) -0.4432(3) 0.0611(17) Uani 1 1 d .
H68 H 1.2032 0.0428 -0.4850 0.073 Uiso 1 1 calc R
C69 C 1.2996(8) -0.0010(4) -0.4256(3) 0.066(2) Uani 1 1 d .
H69 H 1.3301 -0.0471 -0.4554 0.079 Uiso 1 1 calc R
C70 C 1.3290(7) 0.0130(4) -0.3655(3) 0.0590(17) Uani 1 1 d .
H70 H 1.3814 -0.0230 -0.3536 0.071 Uiso 1 1 calc R
C71 C 1.2834(7) 0.0789(3) -0.3217(3) 0.0478(14) Uani 1 1 d .
H71 H 1.3033 0.0872 -0.2800 0.057 Uiso 1 1 calc R
C72 C 1.0349(7) 0.4381(4) -0.1115(2) 0.0508(15) Uani 1 1 d .
H72B H 1.1346 0.4700 -0.1172 0.061 Uiso 1 1 calc R
H72A H 1.0542 0.4026 -0.0878 0.061 Uiso 1 1 calc R
C73 C 0.9309(12) 0.4976(5) -0.0784(3) 0.094(3) Uani 1 1 d .
H73A H 0.8333 0.4634 -0.0733 0.113 Uiso 1 1 calc R
H73B H 0.9798 0.5302 -0.0373 0.113 Uiso 1 1 calc R
C74 C 0.8942(10) 0.5560(5) -0.1056(3) 0.085(2) Uani 1 1 d .
H74A H 0.8450 0.5247 -0.1468 0.102 Uiso 1 1 calc R
H74B H 0.9902 0.5925 -0.1096 0.102 Uiso 1 1 calc R
C75 C 0.7870(11) 0.6106(6) -0.0683(4) 0.107(3) Uani 1 1 d .
H75C H 0.7487 0.6408 -0.0922 0.161 Uiso 1 1 calc R
H75B H 0.8432 0.6508 -0.0311 0.161 Uiso 1 1 calc R
H75A H 0.7004 0.5751 -0.0578 0.161 Uiso 1 1 calc R
C76 C 0.8688(6) 0.5697(3) 0.2590(2) 0.0394(12) Uani 1 1 d .
H76B H 0.9681 0.5506 0.2540 0.047 Uiso 1 1 calc R
H76A H 0.8347 0.5718 0.2995 0.047 Uiso 1 1 calc R
C77 C 0.9056(7) 0.2949(4) 0.5159(3) 0.0607(17) Uani 1 1 d .
H77 H 0.7914 0.2888 0.5138 0.073 Uiso 1 1 calc R
C78 C 0.6093(8) 0.7447(5) 0.1285(3) 0.0656(19) Uani 1 1 d .
H78 H 0.7216 0.7525 0.1387 0.079 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'
Cl Cl 0.1484 0.1585 '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
C1 O1 C21 116.8(4) . .
C27 O2 C34 116.0(4) . .
C18 O3 C38 117.5(4) . .
C39 O4 C59 118.0(4) . .
C61 O5 C72 116.2(4) . .
C57 O6 C76 116.4(4) . .
C6 C1 O1 116.2(4) . .
C6 C1 C2 120.7(4) . .
O1 C1 C2 123.1(4) . .
C3 C2 C1 118.1(4) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C2 C3 C4 121.3(4) . .
C2 C3 C7 125.4(4) . .
C4 C3 C7 113.3(4) . .
C5 C4 C3 119.8(4) . .
C5 C4 C10 127.3(4) . .
C3 C4 C10 112.8(4) . .
C4 C5 C6 119.3(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C1 C6 C5 120.8(4) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C8 C7 C12 106.2(3) . .
C8 C7 C3 104.4(3) . .
C12 C7 C3 105.6(3) . .
C8 C7 H7 113.3 . .
C12 C7 H7 113.3 . .
C3 C7 H7 113.3 . .
C17 C8 C9 120.2(4) . .
C17 C8 C7 126.1(4) . .
C9 C8 C7 113.5(4) . .
C20 C9 C8 120.0(4) . .
C20 C9 C10 127.3(4) . .
C8 C9 C10 112.6(4) . .
C9 C10 C11 106.7(3) . .
C9 C10 C4 104.8(3) . .
C11 C10 C4 106.3(3) . .
C9 C10 H10 112.8 . .
C11 C10 H10 112.8 . .
C4 C10 H10 112.8 . .
C16 C11 C12 119.8(4) . .
C16 C11 C10 127.3(4) . .
C12 C11 C10 112.9(4) . .
C13 C12 C11 120.6(4) . .
C13 C12 C7 126.1(4) . .
C11 C12 C7 113.3(4) . .
C12 C13 C14 119.4(4) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C13 C14 C15 120.6(5) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 120.1(5) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C11 C16 C15 119.5(4) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C8 C17 C18 119.3(4) . .
C8 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
O3 C18 C19 124.5(4) . .
O3 C18 C17 115.2(4) . .
C19 C18 C17 120.3(4) . .
C18 C19 C20 120.2(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C9 C20 C19 119.9(4) . .
C9 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
O1 C21 C22 107.4(4) . .
O1 C21 H21A 110.2 . .
C22 C21 H21A 110.2 . .
O1 C21 H21B 110.2 . .
C22 C21 H21B 110.2 . .
H21A C21 H21B 108.5 . .
C27 C22 C23 119.1(4) . .
C27 C22 C21 121.0(4) . .
C23 C22 C21 119.8(4) . .
C22 C23 C24 121.4(5) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C25 C24 C23 117.9(4) . .
C25 C24 C28 121.4(4) . .
C23 C24 C28 120.6(4) . .
C26 C25 C24 121.5(4) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C27 119.5(4) . .
C25 C26 C38 120.5(4) . 2_666
C27 C26 C38 120.0(4) . 2_666
O2 C27 C22 120.5(4) . .
O2 C27 C26 118.7(4) . .
C22 C27 C26 120.5(4) . .
C29 C28 C33 118.9(5) . .
C29 C28 C24 121.1(5) . .
C33 C28 C24 120.0(5) . .
C28 C29 C30 120.4(5) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 120.3(6) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.9 . .
C30 C31 C32 119.8(5) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C33 C32 C31 119.8(6) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C28 120.8(5) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
O2 C34 C35 106.7(5) . .
O2 C34 H34A 110.4 . .
C35 C34 H34A 110.4 . .
O2 C34 H34B 110.4 . .
C35 C34 H34B 110.4 . .
H34A C34 H34B 108.6 . .
C36 C35 C34 116.3(5) . .
C36 C35 H35B 108.2 . .
C34 C35 H35B 108.2 . .
C36 C35 H35A 108.2 . .
C34 C35 H35A 108.2 . .
H35B C35 H35A 107.4 . .
C35 C36 C37 111.7(6) . .
C35 C36 H36B 109.3 . .
C37 C36 H36B 109.3 . .
C35 C36 H36A 109.3 . .
C37 C36 H36A 109.3 . .
H36B C36 H36A 107.9 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C37 H37A 109.5 . .
H37B C37 H37A 109.5 . .
H37C C37 H37A 109.5 . .
O3 C38 C26 107.6(4) . 2_666
O3 C38 H38A 110.2 . .
C26 C38 H38A 110.2 2_666 .
O3 C38 H38B 110.2 . .
C26 C38 H38B 110.2 2_666 .
H38A C38 H38B 108.5 . .
O4 C39 C40 115.6(4) . .
O4 C39 C44 123.7(4) . .
C40 C39 C44 120.6(4) . .
C39 C40 C41 119.8(4) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C42 C41 C40 120.4(4) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C43 118.6(4) . .
C41 C42 C45 127.3(4) . .
C43 C42 C45 114.1(4) . .
C44 C43 C42 122.3(4) . .
C44 C43 C48 125.4(4) . .
C42 C43 C48 112.2(4) . .
C43 C44 C39 118.3(4) . .
C43 C44 H44 120.9 . .
C39 C44 H44 120.9 . .
C42 C45 C46 105.0(4) . .
C42 C45 C50 105.4(4) . .
C46 C45 C50 106.3(4) . .
C42 C45 H45 113.1 . .
C46 C45 H45 113.1 . .
C50 C45 H45 113.1 . .
C55 C46 C47 119.6(4) . .
C55 C46 C45 127.0(4) . .
C47 C46 C45 113.3(4) . .
C58 C47 C46 121.0(4) . .
C58 C47 C48 125.9(4) . .
C46 C47 C48 113.0(4) . .
C49 C48 C47 106.2(3) . .
C49 C48 C43 105.9(4) . .
C47 C48 C43 104.3(3) . .
C49 C48 H48 113.2 . .
C47 C48 H48 113.2 . .
C43 C48 H48 113.2 . .
C54 C49 C50 120.3(4) . .
C54 C49 C48 126.0(4) . .
C50 C49 C48 113.6(4) . .
C51 C50 C49 120.5(4) . .
C51 C50 C45 126.7(4) . .
C49 C50 C45 112.8(4) . .
C50 C51 C52 119.3(5) . .
C50 C51 H51 120.4 . .
C52 C51 H51 120.4 . .
C53 C52 C51 119.8(5) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 120.9(5) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C49 C54 C53 119.2(5) . .
C49 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C46 C55 C56 120.4(4) . .
C46 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C55 C56 C57 119.9(4) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
O6 C57 C56 124.4(4) . .
O6 C57 C58 115.3(4) . .
C56 C57 C58 120.2(4) . .
C47 C58 C57 118.8(4) . .
C47 C58 H58 120.6 . .
C57 C58 H58 120.6 . .
O4 C59 C60 108.4(4) . .
O4 C59 H59B 110.0 . .
C60 C59 H59B 110.0 . .
O4 C59 H59A 110.0 . .
C60 C59 H59A 110.0 . .
H59B C59 H59A 108.4 . .
C65 C60 C61 118.8(5) . .
C65 C60 C59 120.4(5) . .
C61 C60 C59 120.7(5) . .
O5 C61 C60 120.1(4) . .
O5 C61 C62 118.9(4) . .
C60 C61 C62 120.8(5) . .
C63 C62 C61 118.7(5) . .
C63 C62 C76 121.2(4) . 2_765
C61 C62 C76 120.1(4) . 2_765
C62 C63 C64 122.1(5) . .
C62 C63 H63 119.0 . .
C64 C63 H63 119.0 . .
C65 C64 C63 118.1(5) . .
C65 C64 C66 120.5(4) . .
C63 C64 C66 121.4(4) . .
C60 C65 C64 121.5(5) . .
C60 C65 H65 119.3 . .
C64 C65 H65 119.3 . .
C71 C66 C67 118.4(5) . .
C71 C66 C64 121.1(5) . .
C67 C66 C64 120.5(5) . .
C68 C67 C66 121.0(6) . .
C68 C67 H67 119.5 . .
C66 C67 H67 119.5 . .
C67 C68 C69 119.3(6) . .
C67 C68 H68 120.3 . .
C69 C68 H68 120.3 . .
C70 C69 C68 119.8(6) . .
C70 C69 H69 120.1 . .
C68 C69 H69 120.1 . .
C69 C70 C71 120.7(6) . .
C69 C70 H70 119.6 . .
C71 C70 H70 119.6 . .
C70 C71 C66 120.8(6) . .
C70 C71 H71 119.6 . .
C66 C71 H71 119.6 . .
O5 C72 C73 106.8(5) . .
O5 C72 H72B 110.4 . .
C73 C72 H72B 110.4 . .
O5 C72 H72A 110.4 . .
C73 C72 H72A 110.4 . .
H72B C72 H72A 108.6 . .
C74 C73 C72 118.0(7) . .
C74 C73 H73A 107.8 . .
C72 C73 H73A 107.8 . .
C74 C73 H73B 107.8 . .
C72 C73 H73B 107.8 . .
H73A C73 H73B 107.1 . .
C73 C74 C75 112.5(7) . .
C73 C74 H74A 109.1 . .
C75 C74 H74A 109.1 . .
C73 C74 H74B 109.1 . .
C75 C74 H74B 109.1 . .
H74A C74 H74B 107.8 . .
C74 C75 H75C 109.5 . .
C74 C75 H75B 109.5 . .
H75C C75 H75B 109.5 . .
C74 C75 H75A 109.5 . .
H75C C75 H75A 109.5 . .
H75B C75 H75A 109.5 . .
O6 C76 C62 108.1(4) . 2_765
O6 C76 H76B 110.1 . .
C62 C76 H76B 110.1 2_765 .
O6 C76 H76A 110.1 . .
C62 C76 H76A 110.1 2_765 .
H76B C76 H76A 108.4 . .
Cl1 C77 Cl3 111.8(4) . .
Cl1 C77 Cl2 109.9(4) . .
Cl3 C77 Cl2 108.6(4) . .
Cl1 C77 H77 108.8 . .
Cl3 C77 H77 108.8 . .
Cl2 C77 H77 108.8 . .
Cl6 C78 Cl4 112.7(4) . .
Cl6 C78 Cl5 110.2(4) . .
Cl4 C78 Cl5 110.6(4) . .
Cl6 C78 H78 107.7 . .
Cl4 C78 H78 107.7 . .
Cl5 C78 H78 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C77 1.724(6) .
Cl2 C77 1.752(7) .
Cl3 C77 1.744(7) .
Cl4 C78 1.706(7) .
Cl5 C78 1.750(8) .
Cl6 C78 1.700(7) .
O1 C1 1.390(5) .
O1 C21 1.442(6) .
O2 C27 1.378(6) .
O2 C34 1.451(6) .
O3 C18 1.370(5) .
O3 C38 1.446(6) .
O4 C39 1.388(6) .
O4 C59 1.414(6) .
O5 C61 1.380(6) .
O5 C72 1.449(6) .
O6 C57 1.376(6) .
O6 C76 1.444(6) .
C1 C6 1.379(7) .
C1 C2 1.395(6) .
C2 C3 1.390(6) .
C2 H2 0.9500 .
C3 C4 1.396(6) .
C3 C7 1.533(6) .
C4 C5 1.379(6) .
C4 C10 1.530(6) .
C5 C6 1.391(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.522(6) .
C7 C12 1.530(6) .
C7 H7 1.0000 .
C8 C17 1.381(6) .
C8 C9 1.406(6) .
C9 C20 1.370(6) .
C9 C10 1.520(6) .
C10 C11 1.525(6) .
C10 H10 1.0000 .
C11 C16 1.384(6) .
C11 C12 1.399(6) .
C12 C13 1.373(6) .
C13 C14 1.384(7) .
C13 H13 0.9500 .
C14 C15 1.387(7) .
C14 H14 0.9500 .
C15 C16 1.385(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.397(6) .
C17 H17 0.9500 .
C18 C19 1.380(7) .
C19 C20 1.395(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.513(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C27 1.381(7) .
C22 C23 1.394(7) .
C23 C24 1.397(6) .
C23 H23 0.9500 .
C24 C25 1.395(7) .
C24 C28 1.494(7) .
C25 C26 1.375(7) .
C25 H25 0.9500 .
C26 C27 1.398(6) .
C26 C38 1.502(7) 2_666
C28 C29 1.377(7) .
C28 C33 1.403(7) .
C29 C30 1.395(8) .
C29 H29 0.9500 .
C30 C31 1.378(9) .
C30 H30 0.9500 .
C31 C32 1.390(9) .
C31 H31 0.9500 .
C32 C33 1.380(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.530(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.484(9) .
C35 H35B 0.9900 .
C35 H35A 0.9900 .
C36 C37 1.518(8) .
C36 H36B 0.9900 .
C36 H36A 0.9900 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C37 H37A 0.9800 .
C38 C26 1.502(7) 2_666
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.393(7) .
C39 C44 1.396(7) .
C40 C41 1.397(7) .
C40 H40 0.9500 .
C41 C42 1.383(6) .
C41 H41 0.9500 .
C42 C43 1.397(6) .
C42 C45 1.522(6) .
C43 C44 1.378(6) .
C43 C48 1.538(6) .
C44 H44 0.9500 .
C45 C46 1.524(6) .
C45 C50 1.524(6) .
C45 H45 1.0000 .
C46 C55 1.374(6) .
C46 C47 1.400(6) .
C47 C58 1.376(6) .
C47 C48 1.529(6) .
C48 C49 1.528(6) .
C48 H48 1.0000 .
C49 C54 1.379(6) .
C49 C50 1.397(6) .
C50 C51 1.378(7) .
C51 C52 1.401(7) .
C51 H51 0.9500 .
C52 C53 1.380(8) .
C52 H52 0.9500 .
C53 C54 1.389(7) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.381(7) .
C55 H55 0.9500 .
C56 C57 1.393(7) .
C56 H56 0.9500 .
C57 C58 1.401(6) .
C58 H58 0.9500 .
C59 C60 1.508(7) .
C59 H59B 0.9900 .
C59 H59A 0.9900 .
C60 C65 1.392(7) .
C60 C61 1.396(7) .
C61 C62 1.402(7) .
C62 C63 1.379(7) .
C62 C76 1.510(7) 2_765
C63 C64 1.396(7) .
C63 H63 0.9500 .
C64 C65 1.396(7) .
C64 C66 1.484(7) .
C65 H65 0.9500 .
C66 C71 1.378(7) .
C66 C67 1.392(7) .
C67 C68 1.381(8) .
C67 H67 0.9500 .
C68 C69 1.391(10) .
C68 H68 0.9500 .
C69 C70 1.364(9) .
C69 H69 0.9500 .
C70 C71 1.377(8) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 C73 1.525(9) .
C72 H72B 0.9900 .
C72 H72A 0.9900 .
C73 C74 1.442(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.528(10) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75C 0.9800 .
C75 H75B 0.9800 .
C75 H75A 0.9800 .
C76 C62 1.510(7) 2_765
C76 H76B 0.9900 .
C76 H76A 0.9900 .
C77 H77 1.0000 .
C78 H78 1.0000 .
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_4
C21 O1 C1 C6 -147.7(4) . .
C21 O1 C1 C2 35.3(6) . .
C6 C1 C2 C3 0.4(7) . .
O1 C1 C2 C3 177.3(4) . .
C1 C2 C3 C4 -0.4(7) . .
C1 C2 C3 C7 -178.5(4) . .
C2 C3 C4 C5 0.5(7) . .
C7 C3 C4 C5 178.9(4) . .
C2 C3 C4 C10 -179.5(4) . .
C7 C3 C4 C10 -1.1(5) . .
C3 C4 C5 C6 -0.6(7) . .
C10 C4 C5 C6 179.4(4) . .
O1 C1 C6 C5 -177.7(4) . .
C2 C1 C6 C5 -0.5(7) . .
C4 C5 C6 C1 0.6(7) . .
C2 C3 C7 C8 122.7(5) . .
C4 C3 C7 C8 -55.6(5) . .
C2 C3 C7 C12 -125.6(5) . .
C4 C3 C7 C12 56.1(5) . .
C12 C7 C8 C17 130.0(5) . .
C3 C7 C8 C17 -118.8(5) . .
C12 C7 C8 C9 -54.6(5) . .
C3 C7 C8 C9 56.7(5) . .
C17 C8 C9 C20 -1.5(7) . .
C7 C8 C9 C20 -177.2(4) . .
C17 C8 C9 C10 175.0(4) . .
C7 C8 C9 C10 -0.7(5) . .
C20 C9 C10 C11 -127.8(5) . .
C8 C9 C10 C11 56.0(5) . .
C20 C9 C10 C4 119.7(5) . .
C8 C9 C10 C4 -56.5(5) . .
C5 C4 C10 C9 -122.3(5) . .
C3 C4 C10 C9 57.6(5) . .
C5 C4 C10 C11 124.9(5) . .
C3 C4 C10 C11 -55.1(5) . .
C9 C10 C11 C16 126.4(5) . .
C4 C10 C11 C16 -122.2(5) . .
C9 C10 C11 C12 -55.4(5) . .
C4 C10 C11 C12 56.0(5) . .
C16 C11 C12 C13 -0.6(6) . .
C10 C11 C12 C13 -178.9(4) . .
C16 C11 C12 C7 177.9(4) . .
C10 C11 C12 C7 -0.4(5) . .
C8 C7 C12 C13 -126.4(4) . .
C3 C7 C12 C13 123.2(5) . .
C8 C7 C12 C11 55.2(5) . .
C3 C7 C12 C11 -55.2(4) . .
C11 C12 C13 C14 0.7(7) . .
C7 C12 C13 C14 -177.6(4) . .
C12 C13 C14 C15 0.0(7) . .
C13 C14 C15 C16 -0.8(7) . .
C12 C11 C16 C15 -0.2(6) . .
C10 C11 C16 C15 177.8(4) . .
C14 C15 C16 C11 0.9(7) . .
C9 C8 C17 C18 -0.1(7) . .
C7 C8 C17 C18 175.0(4) . .
C38 O3 C18 C19 -21.2(7) . .
C38 O3 C18 C17 156.6(4) . .
C8 C17 C18 O3 -176.5(4) . .
C8 C17 C18 C19 1.4(7) . .
O3 C18 C19 C20 176.6(4) . .
C17 C18 C19 C20 -1.1(7) . .
C8 C9 C20 C19 1.8(7) . .
C10 C9 C20 C19 -174.2(4) . .
C18 C19 C20 C9 -0.5(7) . .
C1 O1 C21 C22 178.0(4) . .
O1 C21 C22 C27 102.4(5) . .
O1 C21 C22 C23 -80.6(5) . .
C27 C22 C23 C24 1.4(7) . .
C21 C22 C23 C24 -175.6(4) . .
C22 C23 C24 C25 -2.3(7) . .
C22 C23 C24 C28 175.6(4) . .
C23 C24 C25 C26 1.2(7) . .
C28 C24 C25 C26 -176.6(5) . .
C24 C25 C26 C27 0.6(7) . .
C24 C25 C26 C38 -179.7(4) . 2_666
C34 O2 C27 C22 -80.9(6) . .
C34 O2 C27 C26 105.1(5) . .
C23 C22 C27 O2 -173.5(4) . .
C21 C22 C27 O2 3.6(7) . .
C23 C22 C27 C26 0.5(7) . .
C21 C22 C27 C26 177.5(4) . .
C25 C26 C27 O2 172.6(4) . .
C38 C26 C27 O2 -7.1(7) 2_666 .
C25 C26 C27 C22 -1.5(7) . .
C38 C26 C27 C22 178.8(4) 2_666 .
C25 C24 C28 C29 -137.9(5) . .
C23 C24 C28 C29 44.3(7) . .
C25 C24 C28 C33 44.5(7) . .
C23 C24 C28 C33 -133.3(5) . .
C33 C28 C29 C30 -1.6(8) . .
C24 C28 C29 C30 -179.2(5) . .
C28 C29 C30 C31 2.0(9) . .
C29 C30 C31 C32 -1.0(9) . .
C30 C31 C32 C33 -0.4(9) . .
C31 C32 C33 C28 0.8(8) . .
C29 C28 C33 C32 0.2(8) . .
C24 C28 C33 C32 177.8(5) . .
C27 O2 C34 C35 171.5(5) . .
O2 C34 C35 C36 63.1(7) . .
C34 C35 C36 C37 -175.2(6) . .
C18 O3 C38 C26 -147.5(4) . 2_666
C59 O4 C39 C40 166.1(5) . .
C59 O4 C39 C44 -16.7(7) . .
O4 C39 C40 C41 175.5(5) . .
C44 C39 C40 C41 -1.9(8) . .
C39 C40 C41 C42 0.3(8) . .
C40 C41 C42 C43 1.2(7) . .
C40 C41 C42 C45 -177.3(5) . .
C41 C42 C43 C44 -1.2(7) . .
C45 C42 C43 C44 177.5(4) . .
C41 C42 C43 C48 -179.5(4) . .
C45 C42 C43 C48 -0.9(5) . .
C42 C43 C44 C39 -0.3(7) . .
C48 C43 C44 C39 177.8(4) . .
O4 C39 C44 C43 -175.2(5) . .
C40 C39 C44 C43 1.9(7) . .
C41 C42 C45 C46 123.0(5) . .
C43 C42 C45 C46 -55.5(5) . .
C41 C42 C45 C50 -125.0(5) . .
C43 C42 C45 C50 56.5(5) . .
C42 C45 C46 C55 -122.0(5) . .
C50 C45 C46 C55 126.6(5) . .
C42 C45 C46 C47 55.0(5) . .
C50 C45 C46 C47 -56.4(5) . .
C55 C46 C47 C58 1.4(7) . .
C45 C46 C47 C58 -175.9(4) . .
C55 C46 C47 C48 178.7(4) . .
C45 C46 C47 C48 1.4(5) . .
C58 C47 C48 C49 -128.9(5) . .
C46 C47 C48 C49 53.9(5) . .
C58 C47 C48 C43 119.5(5) . .
C46 C47 C48 C43 -57.7(5) . .
C44 C43 C48 C49 127.1(5) . .
C42 C43 C48 C49 -54.6(5) . .
C44 C43 C48 C47 -121.1(5) . .
C42 C43 C48 C47 57.2(5) . .
C47 C48 C49 C54 127.2(5) . .
C43 C48 C49 C54 -122.4(5) . .
C47 C48 C49 C50 -55.4(5) . .
C43 C48 C49 C50 55.1(5) . .
C54 C49 C50 C51 -0.7(7) . .
C48 C49 C50 C51 -178.3(4) . .
C54 C49 C50 C45 178.3(4) . .
C48 C49 C50 C45 0.7(5) . .
C42 C45 C50 C51 122.7(5) . .
C46 C45 C50 C51 -126.1(5) . .
C42 C45 C50 C49 -56.1(5) . .
C46 C45 C50 C49 55.0(5) . .
C49 C50 C51 C52 1.7(7) . .
C45 C50 C51 C52 -177.1(4) . .
C50 C51 C52 C53 -1.2(7) . .
C51 C52 C53 C54 -0.5(7) . .
C50 C49 C54 C53 -1.0(7) . .
C48 C49 C54 C53 176.3(4) . .
C52 C53 C54 C49 1.5(7) . .
C47 C46 C55 C56 -1.6(7) . .
C45 C46 C55 C56 175.3(4) . .
C46 C55 C56 C57 0.1(7) . .
C76 O6 C57 C56 17.2(7) . .
C76 O6 C57 C58 -160.7(4) . .
C55 C56 C57 O6 -176.2(4) . .
C55 C56 C57 C58 1.6(7) . .
C46 C47 C58 C57 0.3(7) . .
C48 C47 C58 C57 -176.7(4) . .
O6 C57 C58 C47 176.2(4) . .
C56 C57 C58 C47 -1.8(7) . .
C39 O4 C59 C60 174.5(4) . .
O4 C59 C60 C65 65.9(6) . .
O4 C59 C60 C61 -117.7(5) . .
C72 O5 C61 C60 86.7(6) . .
C72 O5 C61 C62 -98.8(5) . .
C65 C60 C61 O5 172.8(4) . .
C59 C60 C61 O5 -3.6(7) . .
C65 C60 C61 C62 -1.7(7) . .
C59 C60 C61 C62 -178.1(4) . .
O5 C61 C62 C63 -172.5(4) . .
C60 C61 C62 C63 2.1(7) . .
O5 C61 C62 C76 5.1(7) . 2_765
C60 C61 C62 C76 179.6(4) . 2_765
C61 C62 C63 C64 -0.7(7) . .
C76 C62 C63 C64 -178.2(5) 2_765 .
C62 C63 C64 C65 -1.0(7) . .
C62 C63 C64 C66 176.4(5) . .
C61 C60 C65 C64 -0.1(7) . .
C59 C60 C65 C64 176.3(4) . .
C63 C64 C65 C60 1.5(7) . .
C66 C64 C65 C60 -176.0(5) . .
C65 C64 C66 C71 -45.5(7) . .
C63 C64 C66 C71 137.1(5) . .
C65 C64 C66 C67 132.1(5) . .
C63 C64 C66 C67 -45.3(7) . .
C71 C66 C67 C68 2.3(8) . .
C64 C66 C67 C68 -175.4(5) . .
C66 C67 C68 C69 -2.2(9) . .
C67 C68 C69 C70 0.6(10) . .
C68 C69 C70 C71 1.0(10) . .
C69 C70 C71 C66 -1.0(9) . .
C67 C66 C71 C70 -0.7(8) . .
C64 C66 C71 C70 177.0(5) . .
C61 O5 C72 C73 -178.9(5) . .
O5 C72 C73 C74 -61.8(10) . .
C72 C73 C74 C75 178.9(7) . .
C57 O6 C76 C62 153.4(4) . 2_765
loop_
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1 PubChem 139092541
