#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206021.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_7206021
loop_
_publ_author_name
'Mastalerz, Michael'
'Estevez Rivera, Hebert Jesus'
'Oppel, Iris M.'
'Dyker, Gerald'
_publ_section_title
;
 Supramolecular single-stranded calix[4]arene helices---towards a
 crystal engineering approach of homochiral assemblies
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              3979
_journal_paper_doi               10.1039/c1ce05234a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C60 H72 O8'
_chemical_formula_weight         921.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   33.6784(9)
_cell_length_b                   25.4699(7)
_cell_length_c                   19.5175(5)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62
_cell_measurement_theta_min      3
_cell_volume                     16741.8(8)
_computing_cell_refinement       'PROTEUM2, (Bruker AXS, 2004) '
_computing_data_collection       'PROTEUM2, (Bruker AXS, 2004) '
_computing_data_reduction        'SAINT software , (Bruker AXS, 2004)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD phi- and omega-scans'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_radiation_source         '0.2 x 2 mm2 focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            224639
_diffrn_reflns_theta_full        64.77
_diffrn_reflns_theta_max         64.77
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         13894
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0936P)²+13.1641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                11235
_reflns_number_total             13894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05234a.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7206021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.18001(6) 0.59768(7) 0.26899(9) 0.0440(5) Uani 1 1 d . . .
O12 O 0.10836(5) 0.65347(7) 0.17365(9) 0.0414(4) Uani 1 1 d . . .
O13 O 0.02907(5) 0.58471(7) 0.12031(9) 0.0384(4) Uani 1 1 d . . .
O14 O 0.10691(5) 0.52347(7) 0.18366(9) 0.0403(4) Uani 1 1 d . . .
O15 O 0.26102(5) 0.55151(7) -0.16623(9) 0.0404(4) Uani 1 1 d . . .
O16 O 0.12693(7) 0.95006(8) -0.06222(12) 0.0619(6) Uani 1 1 d . . .
O17 O 0.20268(5) 0.61359(7) -0.22568(9) 0.0385(4) Uani 1 1 d . . .
O18 O 0.18760(9) 0.24579(9) -0.05913(13) 0.0816(8) Uani 1 1 d . . .
C111 C 0.19694(7) 0.54568(10) 0.17041(13) 0.0350(6) Uani 1 1 d . . .
C112 C 0.21092(7) 0.54387(10) 0.10358(13) 0.0349(6) Uani 1 1 d . B .
H112 H 0.2140 0.5108 0.0817 0.042 Uiso 1 1 calc R . .
C113 C 0.22048(7) 0.58947(9) 0.06792(13) 0.0325(5) Uani 1 1 d . . .
C114 C 0.21251(7) 0.63773(10) 0.09825(13) 0.0336(6) Uani 1 1 d . B .
H114 H 0.2173 0.6691 0.0731 0.040 Uiso 1 1 calc R . .
C115 C 0.19771(7) 0.64102(10) 0.16475(13) 0.0340(6) Uani 1 1 d . . .
C116 C 0.19221(7) 0.59465(10) 0.20103(13) 0.0357(6) Uani 1 1 d . B .
C117 C 0.18619(8) 0.69429(10) 0.19338(14) 0.0390(6) Uani 1 1 d . B .
H11A H 0.1751 0.6898 0.2400 0.047 Uiso 1 1 calc R . .
H11B H 0.2101 0.7167 0.1968 0.047 Uiso 1 1 calc R . .
C121 C 0.15576(8) 0.72091(10) 0.14820(13) 0.0362(6) Uani 1 1 d . . .
C122 C 0.16426(8) 0.76720(10) 0.11309(14) 0.0401(6) Uani 1 1 d . B .
H122 H 0.1889 0.7844 0.1209 0.048 Uiso 1 1 calc R . .
C123 C 0.13719(9) 0.78882(10) 0.06656(14) 0.0421(7) Uani 1 1 d . . .
C124 C 0.10256(9) 0.76125(10) 0.05123(14) 0.0415(6) Uani 1 1 d . B .
H124 H 0.0852 0.7742 0.0167 0.050 Uiso 1 1 calc R . .
C125 C 0.09307(8) 0.71545(10) 0.08541(13) 0.0364(6) Uani 1 1 d . . .
C126 C 0.11848(8) 0.69758(10) 0.13720(13) 0.0366(6) Uani 1 1 d . B .
C127 C 0.05672(8) 0.68367(10) 0.06639(14) 0.0397(6) Uani 1 1 d . B .
H12A H 0.0409 0.7033 0.0322 0.048 Uiso 1 1 calc R . .
H12B H 0.0400 0.6785 0.1076 0.048 Uiso 1 1 calc R . .
C131 C 0.06821(7) 0.63060(10) 0.03703(12) 0.0333(5) Uani 1 1 d . . .
C132 C 0.09358(7) 0.62897(9) -0.01847(13) 0.0340(6) Uani 1 1 d . B .
H132 H 0.1033 0.6609 -0.0373 0.041 Uiso 1 1 calc R . .
C133 C 0.10526(7) 0.58137(9) -0.04749(13) 0.0326(5) Uani 1 1 d . . .
C134 C 0.09345(7) 0.53490(10) -0.01630(13) 0.0345(6) Uani 1 1 d . B .
H134 H 0.1026 0.5024 -0.0340 0.041 Uiso 1 1 calc R . .
C135 C 0.06841(7) 0.53507(10) 0.04044(13) 0.0344(6) Uani 1 1 d . . .
C136 C 0.05494(7) 0.58326(10) 0.06497(13) 0.0348(6) Uani 1 1 d . B .
C137 C 0.05882(8) 0.48349(10) 0.07630(14) 0.0400(6) Uani 1 1 d . B .
H13A H 0.0417 0.4904 0.1165 0.048 Uiso 1 1 calc R . .
H13B H 0.0441 0.4602 0.0445 0.048 Uiso 1 1 calc R . .
C141 C 0.09656(8) 0.45657(10) 0.09942(13) 0.0373(6) Uani 1 1 d . . .
C142 C 0.11017(8) 0.41162(10) 0.06750(14) 0.0394(6) Uani 1 1 d . B .
H142 H 0.0940 0.3950 0.0340 0.047 Uiso 1 1 calc R . .
C143 C 0.14719(8) 0.39003(10) 0.08336(15) 0.0421(6) Uani 1 1 d . . .
C144 C 0.17171(9) 0.41707(10) 0.12907(16) 0.0445(7) Uani 1 1 d . B .
H144 H 0.1977 0.4042 0.1377 0.053 Uiso 1 1 calc R . .
C145 C 0.15896(8) 0.46212(10) 0.16213(14) 0.0408(6) Uani 1 1 d . . .
C146 C 0.12037(8) 0.47970(10) 0.14981(14) 0.0381(6) Uani 1 1 d . B .
C147 C 0.18667(8) 0.49438(10) 0.20603(14) 0.0422(6) Uani 1 1 d . B .
H14A H 0.2113 0.4742 0.2149 0.051 Uiso 1 1 calc R . .
H14B H 0.1739 0.5019 0.2506 0.051 Uiso 1 1 calc R . .
C118 C 0.23952(7) 0.58589(9) 0.00223(14) 0.0333(6) Uani 1 1 d . B .
C119 C 0.25768(7) 0.58126(9) -0.04996(14) 0.0331(6) Uani 1 1 d . . .
C15 C 0.28347(7) 0.57475(10) -0.11067(13) 0.0334(6) Uani 1 1 d . B .
C151 C 0.29932(8) 0.62727(10) -0.13497(15) 0.0415(6) Uani 1 1 d . . .
H15A H 0.2771 0.6496 -0.1492 0.062 Uiso 1 1 calc R B .
H15B H 0.3173 0.6218 -0.1739 0.062 Uiso 1 1 calc R . .
H15C H 0.3138 0.6443 -0.0975 0.062 Uiso 1 1 calc R . .
C152 C 0.31714(7) 0.53736(10) -0.09207(14) 0.0389(6) Uani 1 1 d . . .
H15D H 0.3326 0.5522 -0.0542 0.058 Uiso 1 1 calc R B .
H15E H 0.3344 0.5324 -0.1319 0.058 Uiso 1 1 calc R . .
H15F H 0.3060 0.5034 -0.0781 0.058 Uiso 1 1 calc R . .
C128 C 0.14436(10) 0.83962(11) 0.03651(14) 0.0489(7) Uani 1 1 d . B .
C129 C 0.14858(11) 0.88315(12) 0.01503(16) 0.0551(8) Uani 1 1 d . . .
C16 C 0.15580(10) 0.93636(11) -0.01075(15) 0.0564(8) Uani 1 1 d D A .
C161 C 0.1459(4) 0.9753(4) 0.0469(5) 0.063(3) Uani 0.62(4) 1 d PD A 1
H16A H 0.1502 1.0112 0.0307 0.094 Uiso 0.62(4) 1 calc PR A 1
H16B H 0.1630 0.9684 0.0865 0.094 Uiso 0.62(4) 1 calc PR A 1
H16C H 0.1180 0.9710 0.0604 0.094 Uiso 0.62(4) 1 calc PR A 1
C16A C 0.166(2) 0.9790(7) 0.0399(13) 0.144(15) Uani 0.38(4) 1 d PD A 2
H16N H 0.1920 0.9717 0.0603 0.216 Uiso 0.38(4) 1 calc PR A 2
H16O H 0.1458 0.9801 0.0759 0.216 Uiso 0.38(4) 1 calc PR A 2
H16P H 0.1668 1.0129 0.0162 0.216 Uiso 0.38(4) 1 calc PR A 2
C162 C 0.19655(10) 0.93914(16) -0.0425(2) 0.0861(14) Uani 1 1 d D . .
H16D H 0.1977 0.9158 -0.0823 0.129 Uiso 1 1 calc R B .
H16E H 0.2165 0.9282 -0.0088 0.129 Uiso 1 1 calc R . .
H16F H 0.2020 0.9753 -0.0571 0.129 Uiso 1 1 calc R . .
C138 C 0.12811(7) 0.58175(9) -0.10961(13) 0.0326(6) Uani 1 1 d . B .
C139 C 0.14512(7) 0.58520(9) -0.16336(13) 0.0323(6) Uani 1 1 d . . .
C17 C 0.16392(7) 0.58984(9) -0.23175(13) 0.0333(6) Uani 1 1 d . B .
C171 C 0.13843(8) 0.62541(10) -0.27684(13) 0.0365(6) Uani 1 1 d . . .
H17A H 0.1359 0.6600 -0.2552 0.055 Uiso 1 1 calc R B .
H17B H 0.1120 0.6098 -0.2824 0.055 Uiso 1 1 calc R . .
H17C H 0.1510 0.6293 -0.3218 0.055 Uiso 1 1 calc R . .
C172 C 0.16927(8) 0.53600(10) -0.26382(13) 0.0380(6) Uani 1 1 d . . .
H17D H 0.1808 0.5398 -0.3096 0.057 Uiso 1 1 calc R B .
H17E H 0.1434 0.5186 -0.2674 0.057 Uiso 1 1 calc R . .
H17F H 0.1870 0.5148 -0.2351 0.057 Uiso 1 1 calc R . .
C148 C 0.15944(8) 0.34020(11) 0.05501(16) 0.0461(7) Uani 1 1 d . B .
C149 C 0.16918(8) 0.29778(11) 0.03537(17) 0.0488(7) Uani 1 1 d . . .
C18 C 0.18108(9) 0.24466(11) 0.01388(17) 0.0502(7) Uani 1 1 d . B .
C181 C 0.21967(9) 0.22938(12) 0.04760(18) 0.0560(8) Uani 1 1 d . . .
H18A H 0.2278 0.1945 0.0315 0.084 Uiso 1 1 calc R B .
H18B H 0.2161 0.2286 0.0974 0.084 Uiso 1 1 calc R . .
H18C H 0.2402 0.2551 0.0358 0.084 Uiso 1 1 calc R . .
C182 C 0.14866(10) 0.20539(12) 0.0328(3) 0.0899(15) Uani 1 1 d . . .
H18D H 0.1241 0.2144 0.0086 0.135 Uiso 1 1 calc R B .
H18E H 0.1440 0.2066 0.0824 0.135 Uiso 1 1 calc R . .
H18F H 0.1571 0.1700 0.0197 0.135 Uiso 1 1 calc R . .
C153 C 0.2104(3) 0.6109(4) 0.3187(4) 0.045(2) Uani 0.486(9) 1 d P B 1
H15G H 0.1974 0.6189 0.3629 0.054 Uiso 0.486(9) 1 calc PR B 1
H15H H 0.2241 0.6432 0.3032 0.054 Uiso 0.486(9) 1 calc PR B 1
C154 C 0.2405(2) 0.5692(3) 0.3301(3) 0.054(2) Uani 0.486(9) 1 d P B 1
H15I H 0.2498 0.5554 0.2855 0.065 Uiso 0.486(9) 1 calc PR B 1
H15J H 0.2285 0.5399 0.3561 0.065 Uiso 0.486(9) 1 calc PR B 1
C155 C 0.2767(3) 0.5920(7) 0.3711(8) 0.052(5) Uani 0.486(9) 1 d P B 1
H15K H 0.2860 0.6243 0.3490 0.078 Uiso 0.486(9) 1 calc PR B 1
H15L H 0.2983 0.5662 0.3717 0.078 Uiso 0.486(9) 1 calc PR B 1
H15M H 0.2685 0.5997 0.4182 0.078 Uiso 0.486(9) 1 calc PR B 1
C15A C 0.2110(3) 0.5839(4) 0.3152(4) 0.045(2) Uani 0.514(9) 1 d P B 2
H15N H 0.2188 0.5472 0.3057 0.054 Uiso 0.514(9) 1 calc PR B 2
H15O H 0.2001 0.5849 0.3622 0.054 Uiso 0.514(9) 1 calc PR B 2
C15B C 0.24826(16) 0.6172(2) 0.3140(3) 0.0394(18) Uani 0.514(9) 1 d P B 2
H15P H 0.2418 0.6543 0.3243 0.047 Uiso 0.514(9) 1 calc PR B 2
H15Q H 0.2610 0.6155 0.2684 0.047 Uiso 0.514(9) 1 calc PR B 2
C15C C 0.2764(6) 0.5946(8) 0.3697(11) 0.090(8) Uani 0.514(9) 1 d P B 2
H15R H 0.2635 0.5969 0.4147 0.135 Uiso 0.514(9) 1 calc PR B 2
H15S H 0.3012 0.6148 0.3704 0.135 Uiso 0.514(9) 1 calc PR B 2
H15T H 0.2823 0.5577 0.3593 0.135 Uiso 0.514(9) 1 calc PR B 2
C163 C 0.09589(10) 0.66260(14) 0.24295(16) 0.0600(8) Uani 1 1 d . . .
H16G H 0.1098 0.6939 0.2610 0.072 Uiso 1 1 calc R . .
H16H H 0.1036 0.6321 0.2715 0.072 Uiso 1 1 calc R . .
C164 C 0.05271(10) 0.67076(16) 0.24876(18) 0.0675(10) Uani 1 1 d . . .
H16I H 0.0386 0.6421 0.2246 0.081 Uiso 1 1 calc R . .
H16J H 0.0454 0.7043 0.2265 0.081 Uiso 1 1 calc R . .
C165 C 0.03945(13) 0.6719(2) 0.3243(2) 0.0957(16) Uani 1 1 d . . .
H16K H 0.0474 0.6392 0.3468 0.143 Uiso 1 1 calc R . .
H16L H 0.0105 0.6757 0.3266 0.143 Uiso 1 1 calc R . .
H16M H 0.0520 0.7017 0.3476 0.143 Uiso 1 1 calc R . .
C173 C -0.01177(8) 0.57799(11) 0.10112(14) 0.0405(6) Uani 1 1 d . . .
H17G H -0.0160 0.5424 0.0822 0.049 Uiso 1 1 calc R . .
H17H H -0.0192 0.6040 0.0656 0.049 Uiso 1 1 calc R . .
C174 C -0.03684(8) 0.58570(12) 0.16418(15) 0.0471(7) Uani 1 1 d . . .
H17I H -0.0336 0.6221 0.1811 0.056 Uiso 1 1 calc R . .
H17J H -0.0278 0.5615 0.2006 0.056 Uiso 1 1 calc R . .
C175 C -0.08055(9) 0.57547(17) 0.14879(18) 0.0702(10) Uani 1 1 d . . .
H17K H -0.0893 0.5985 0.1115 0.105 Uiso 1 1 calc R . .
H17L H -0.0964 0.5825 0.1899 0.105 Uiso 1 1 calc R . .
H17M H -0.0841 0.5387 0.1351 0.105 Uiso 1 1 calc R . .
C183 C 0.07663(18) 0.51380(18) 0.2329(2) 0.0620(16) Uani 0.742(8) 1 d PD C 1
H18G H 0.0615 0.4822 0.2192 0.074 Uiso 0.742(8) 1 calc PR C 1
H18H H 0.0580 0.5439 0.2335 0.074 Uiso 0.742(8) 1 calc PR C 1
C184 C 0.0928(2) 0.5058(3) 0.3031(3) 0.106(3) Uani 0.742(8) 1 d PD C 1
H18I H 0.1136 0.5322 0.3132 0.127 Uiso 0.742(8) 1 calc PR C 1
H18J H 0.1045 0.4703 0.3075 0.127 Uiso 0.742(8) 1 calc PR C 1
C185 C 0.0561(3) 0.5124(4) 0.3544(3) 0.166(6) Uani 0.742(8) 1 d PD C 1
H18K H 0.0572 0.5471 0.3758 0.250 Uiso 0.742(8) 1 calc PR C 1
H18L H 0.0575 0.4853 0.3900 0.250 Uiso 0.742(8) 1 calc PR C 1
H18M H 0.0312 0.5088 0.3289 0.250 Uiso 0.742(8) 1 calc PR C 1
C18A C 0.1012(2) 0.5199(5) 0.2618(6) 0.032(3) Uani 0.258(8) 1 d PD C 2
H18N H 0.1126 0.4868 0.2796 0.038 Uiso 0.258(8) 1 calc PR C 2
H18O H 0.1145 0.5498 0.2849 0.038 Uiso 0.258(8) 1 calc PR C 2
C18B C 0.0564(2) 0.5217(4) 0.2752(5) 0.030(3) Uani 0.258(8) 1 d PD C 2
H18P H 0.0401 0.5093 0.2363 0.036 Uiso 0.258(8) 1 calc PR C 2
H18Q H 0.0468 0.5559 0.2927 0.036 Uiso 0.258(8) 1 calc PR C 2
C18C C 0.063(2) 0.480(2) 0.332(2) 0.89(12) Uani 0.258(8) 1 d PD C 2
H18R H 0.0918 0.4786 0.3430 1.338 Uiso 0.258(8) 1 calc PR C 2
H18S H 0.0549 0.4455 0.3147 1.338 Uiso 0.258(8) 1 calc PR C 2
H18T H 0.0481 0.4892 0.3725 1.338 Uiso 0.258(8) 1 calc PR C 2
O21 O -0.03822(5) 0.68407(7) 0.74194(11) 0.0483(5) Uani 1 1 d . . .
O25 O 0.13023(7) 0.44255(9) 0.61246(13) 0.0652(6) Uani 1 1 d . . .
O22 O -0.04661(5) 0.72900(7) 0.90183(10) 0.0456(5) Uani 1 1 d . . .
O26 O 0.21418(5) 0.71679(7) 0.80558(9) 0.0381(4) Uani 1 1 d . . .
C211 C -0.00295(8) 0.62987(10) 0.66194(15) 0.0433(7) Uani 1 1 d . . .
C212 C 0.02001(9) 0.58544(10) 0.65091(16) 0.0486(7) Uani 1 1 d . D .
H212 H 0.0272 0.5764 0.6054 0.058 Uiso 1 1 calc R . .
C213 C 0.03277(8) 0.55381(10) 0.70463(16) 0.0443(7) Uani 1 1 d . . .
C214 C 0.02421(8) 0.56907(10) 0.77197(15) 0.0424(6) Uani 1 1 d . D .
H214 H 0.0344 0.5491 0.8091 0.051 Uiso 1 1 calc R . .
C215 C 0.00081(8) 0.61336(10) 0.78521(15) 0.0396(6) Uani 1 1 d . . .
C216 C -0.01420(8) 0.64120(10) 0.72936(15) 0.0416(7) Uani 1 1 d . D .
C217 C -0.00584(8) 0.63375(10) 0.85643(15) 0.0419(6) Uani 1 1 d . D .
H21A H 0.0051 0.6085 0.8901 0.050 Uiso 1 1 calc R . .
H21B H -0.0347 0.6372 0.8650 0.050 Uiso 1 1 calc R . .
C221 C 0.01416(7) 0.68702(10) 0.86575(13) 0.0351(6) Uani 1 1 d . . .
C222 C 0.05434(7) 0.69125(9) 0.85226(13) 0.0322(5) Uani 1 1 d . D .
H222 H 0.0689 0.6609 0.8389 0.039 Uiso 1 1 calc R . .
C223 C 0.07402(7) 0.73963(9) 0.85797(12) 0.0325(5) Uani 1 1 d . . .
C224 C 0.05202(8) 0.78426(10) 0.87184(13) 0.0357(6) Uani 1 1 d . D .
H224 H 0.0649 0.8175 0.8726 0.043 Uiso 1 1 calc R . .
C225 C 0.01164(8) 0.78146(10) 0.88468(14) 0.0390(6) Uani 1 1 d . . .
C226 C -0.00661(8) 0.73249(10) 0.88447(14) 0.0385(6) Uani 1 1 d . D .
C227 C -0.01211(9) 0.83231(11) 0.89555(16) 0.0478(7) Uani 1 1 d . . .
H22A H -0.0409 0.8244 0.8962 0.057 Uiso 1 1 calc R . .
H22B H -0.0049 0.8483 0.9401 0.057 Uiso 1 1 calc R . .
C218 C 0.05424(9) 0.50681(11) 0.68731(16) 0.0488(7) Uani 1 1 d . D .
C219 C 0.07005(9) 0.46902(12) 0.66338(17) 0.0522(8) Uani 1 1 d . . .
C25 C 0.08980(10) 0.42640(13) 0.62605(19) 0.0621(9) Uani 1 1 d . D .
C251 C 0.09061(17) 0.37702(15) 0.6643(2) 0.1024(17) Uani 1 1 d . . .
H25A H 0.1022 0.3494 0.6357 0.154 Uiso 1 1 calc R D .
H25B H 0.0635 0.3672 0.6772 0.154 Uiso 1 1 calc R . .
H25C H 0.1067 0.3814 0.7058 0.154 Uiso 1 1 calc R . .
C252 C 0.06981(14) 0.41982(18) 0.5555(2) 0.0951(14) Uani 1 1 d . . .
H25D H 0.0424 0.4078 0.5618 0.143 Uiso 1 1 calc R D .
H25E H 0.0845 0.3939 0.5284 0.143 Uiso 1 1 calc R . .
H25F H 0.0698 0.4536 0.5314 0.143 Uiso 1 1 calc R . .
C228 C 0.11660(8) 0.74157(9) 0.85360(13) 0.0332(6) Uani 1 1 d . D .
C229 C 0.15216(8) 0.74152(9) 0.85566(13) 0.0325(5) Uani 1 1 d . . .
C26 C 0.19543(7) 0.73847(9) 0.86608(12) 0.0312(5) Uani 1 1 d . D .
C261 C 0.21333(8) 0.79234(10) 0.87871(14) 0.0379(6) Uani 1 1 d . . .
H26A H 0.2418 0.7887 0.8877 0.057 Uiso 1 1 calc R D .
H26B H 0.2004 0.8086 0.9184 0.057 Uiso 1 1 calc R . .
H26C H 0.2093 0.8144 0.8382 0.057 Uiso 1 1 calc R . .
C262 C 0.20378(8) 0.70143(10) 0.92565(13) 0.0373(6) Uani 1 1 d . . .
H26D H 0.1941 0.6662 0.9144 0.056 Uiso 1 1 calc R D .
H26E H 0.1902 0.7142 0.9668 0.056 Uiso 1 1 calc R . .
H26F H 0.2324 0.7000 0.9341 0.056 Uiso 1 1 calc R . .
C253 C -0.07805(18) 0.6835(2) 0.7148(3) 0.050(2) Uani 0.593(12) 1 d P D 1
H25G H -0.0806 0.6559 0.6793 0.060 Uiso 0.593(12) 1 calc PR D 1
H25H H -0.0843 0.7178 0.6936 0.060 Uiso 0.593(12) 1 calc PR D 1
C254 C -0.1064(2) 0.6726(3) 0.7736(3) 0.064(2) Uani 0.593(12) 1 d P D 1
H25I H -0.1016 0.6977 0.8115 0.077 Uiso 0.593(12) 1 calc PR D 1
H25J H -0.1021 0.6366 0.7913 0.077 Uiso 0.593(12) 1 calc PR D 1
C255 C -0.1495(3) 0.6785(6) 0.7467(6) 0.079(3) Uani 0.593(12) 1 d P D 1
H25K H -0.1535 0.7144 0.7301 0.119 Uiso 0.593(12) 1 calc PR D 1
H25L H -0.1682 0.6711 0.7839 0.119 Uiso 0.593(12) 1 calc PR D 1
H25M H -0.1539 0.6537 0.7091 0.119 Uiso 0.593(12) 1 calc PR D 1
C25A C -0.0789(3) 0.6665(3) 0.7681(5) 0.054(3) Uani 0.407(12) 1 d P D 2
H25N H -0.0780 0.6290 0.7817 0.065 Uiso 0.407(12) 1 calc PR D 2
H25O H -0.0867 0.6876 0.8085 0.065 Uiso 0.407(12) 1 calc PR D 2
C25B C -0.1081(3) 0.6743(5) 0.7104(6) 0.090(4) Uani 0.407(12) 1 d P D 2
H25P H -0.1063 0.7107 0.6929 0.108 Uiso 0.407(12) 1 calc PR D 2
H25Q H -0.1021 0.6499 0.6724 0.108 Uiso 0.407(12) 1 calc PR D 2
C25C C -0.1488(10) 0.6639(18) 0.738(2) 0.30(3) Uani 0.407(12) 1 d P D 2
H25R H -0.1487 0.6310 0.7639 0.453 Uiso 0.407(12) 1 calc PR D 2
H25S H -0.1676 0.6612 0.6999 0.453 Uiso 0.407(12) 1 calc PR D 2
H25T H -0.1567 0.6928 0.7682 0.453 Uiso 0.407(12) 1 calc PR D 2
C263 C -0.05334(8) 0.71197(11) 0.97134(16) 0.0475(7) Uani 1 1 d . . .
H26G H -0.0369 0.6804 0.9801 0.057 Uiso 1 1 calc R . .
H26H H -0.0815 0.7016 0.9761 0.057 Uiso 1 1 calc R . .
C264 C -0.04398(9) 0.75251(12) 1.02497(16) 0.0509(7) Uani 1 1 d . . .
H26I H -0.0592 0.7850 1.0155 0.061 Uiso 1 1 calc R . .
H26J H -0.0153 0.7612 1.0233 0.061 Uiso 1 1 calc R . .
C265 C -0.05454(12) 0.73211(14) 1.09607(19) 0.0697(10) Uani 1 1 d . . .
H26K H -0.0830 0.7240 1.0979 0.104 Uiso 1 1 calc R . .
H26L H -0.0482 0.7590 1.1304 0.104 Uiso 1 1 calc R . .
H26M H -0.0392 0.7002 1.1056 0.104 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C116 O11 C15A 111.9(4) . . ?
C116 O11 C153 116.3(4) . . ?
C15A O11 C153 27.8(3) . . ?
C126 O12 C163 115.4(2) . . ?
C136 O13 C173 113.29(19) . . ?
C146 O14 C183 114.9(2) . . ?
C146 O14 C18A 118.1(4) . . ?
C183 O14 C18A 39.7(3) . . ?
C112 C111 C116 118.2(2) . . ?
C112 C111 C147 118.6(2) . . ?
C116 C111 C147 123.2(2) . . ?
C111 C112 C113 121.4(2) . . ?
C114 C113 C112 118.7(2) . . ?
C114 C113 C118 121.5(2) . . ?
C112 C113 C118 119.8(2) . . ?
C113 C114 C115 121.3(2) . . ?
C116 C115 C114 118.1(2) . . ?
C116 C115 C117 122.6(2) . . ?
C114 C115 C117 119.2(2) . . ?
C115 C116 O11 118.6(2) . . ?
C115 C116 C111 121.8(2) . . ?
O11 C116 C111 119.5(2) . . ?
C121 C117 C115 111.1(2) . . ?
C122 C121 C126 117.8(2) . . ?
C122 C121 C117 121.8(2) . . ?
C126 C121 C117 120.3(2) . . ?
C121 C122 C123 121.2(3) . . ?
C124 C123 C122 119.1(2) . . ?
C124 C123 C128 120.4(3) . . ?
C122 C123 C128 120.5(3) . . ?
C125 C124 C123 121.0(3) . . ?
C124 C125 C126 118.8(3) . . ?
C124 C125 C127 121.4(2) . . ?
C126 C125 C127 119.8(2) . . ?
O12 C126 C125 119.2(2) . . ?
O12 C126 C121 119.3(2) . . ?
C125 C126 C121 121.2(2) . . ?
C125 C127 C131 111.3(2) . . ?
C132 C131 C136 118.6(2) . . ?
C132 C131 C127 118.7(2) . . ?
C136 C131 C127 122.7(2) . . ?
C131 C132 C133 121.3(2) . . ?
C134 C133 C132 118.8(2) . . ?
C134 C133 C138 122.0(2) . . ?
C132 C133 C138 119.2(2) . . ?
C133 C134 C135 121.3(2) . . ?
C134 C135 C136 118.3(2) . . ?
C134 C135 C137 119.4(2) . . ?
C136 C135 C137 122.2(2) . . ?
O13 C136 C135 119.7(2) . . ?
O13 C136 C131 118.8(2) . . ?
C135 C136 C131 121.5(2) . . ?
C141 C137 C135 110.5(2) . . ?
C142 C141 C146 118.4(2) . . ?
C142 C141 C137 121.3(2) . . ?
C146 C141 C137 120.0(2) . . ?
C141 C142 C143 121.5(3) . . ?
C142 C143 C144 118.3(3) . . ?
C142 C143 C148 121.0(3) . . ?
C144 C143 C148 120.6(3) . . ?
C145 C144 C143 121.5(3) . . ?
C144 C145 C146 118.3(3) . . ?
C144 C145 C147 121.6(3) . . ?
C146 C145 C147 119.9(2) . . ?
O14 C146 C145 119.0(2) . . ?
O14 C146 C141 119.4(2) . . ?
C145 C146 C141 121.3(2) . . ?
C145 C147 C111 110.4(2) . . ?
C119 C118 C113 175.2(3) . . ?
C118 C119 C15 174.7(3) . . ?
O15 C15 C119 109.82(19) . . ?
O15 C15 C151 108.1(2) . . ?
C119 C15 C151 111.0(2) . . ?
O15 C15 C152 108.12(19) . . ?
C119 C15 C152 108.4(2) . . ?
C151 C15 C152 111.3(2) . . ?
C129 C128 C123 175.4(3) . . ?
C128 C129 C16 177.3(4) . . ?
O16 C16 C129 110.6(3) . . ?
O16 C16 C162 108.4(3) . . ?
C129 C16 C162 109.6(3) . . ?
O16 C16 C16A 115.9(16) . . ?
C129 C16 C16A 118.6(11) . . ?
C162 C16 C16A 92(3) . . ?
O16 C16 C161 102.0(5) . . ?
C129 C16 C161 108.0(5) . . ?
C162 C16 C161 118.0(5) . . ?
C16A C16 C161 26(2) . . ?
C139 C138 C133 174.7(3) . . ?
C138 C139 C17 176.7(3) . . ?
O17 C17 C139 110.2(2) . . ?
O17 C17 C172 107.8(2) . . ?
C139 C17 C172 110.5(2) . . ?
O17 C17 C171 107.88(19) . . ?
C139 C17 C171 109.0(2) . . ?
C172 C17 C171 111.4(2) . . ?
C149 C148 C143 176.1(3) . . ?
C148 C149 C18 177.8(3) . . ?
O18 C18 C149 107.7(2) . . ?
O18 C18 C181 107.8(3) . . ?
C149 C18 C181 110.3(3) . . ?
O18 C18 C182 111.2(3) . . ?
C149 C18 C182 109.8(3) . . ?
C181 C18 C182 110.0(3) . . ?
O11 C153 C154 114.6(7) . . ?
C153 C154 C155 110.1(9) . . ?
O11 C15A C15B 117.4(6) . . ?
C15A C15B C15C 106.7(9) . . ?
O12 C163 C164 112.6(3) . . ?
C163 C164 C165 111.2(3) . . ?
O13 C173 C174 108.0(2) . . ?
C173 C174 C175 111.0(2) . . ?
O14 C183 C184 112.6(5) . . ?
C183 C184 C185 106.3(5) . . ?
C18B C18A O14 106.8(8) . . ?
C18A C18B C18C 87(3) . . ?
C216 O21 C253 118.2(3) . . ?
C216 O21 C25A 110.6(4) . . ?
C253 O21 C25A 44.6(4) . . ?
C226 O22 C263 113.6(2) . . ?
C212 C211 C216 117.7(3) . . ?
C212 C211 C227 121.2(3) . 4_566 ?
C216 C211 C227 120.8(3) . 4_566 ?
C211 C212 C213 121.9(3) . . ?
C212 C213 C214 118.9(3) . . ?
C212 C213 C218 117.4(3) . . ?
C214 C213 C218 123.7(3) . . ?
C215 C214 C213 120.8(3) . . ?
C216 C215 C214 118.0(3) . . ?
C216 C215 C217 119.6(2) . . ?
C214 C215 C217 122.3(3) . . ?
O21 C216 C215 118.4(3) . . ?
O21 C216 C211 119.3(3) . . ?
C215 C216 C211 122.1(3) . . ?
C215 C217 C221 110.6(2) . . ?
C222 C221 C226 118.3(2) . . ?
C222 C221 C217 118.6(2) . . ?
C226 C221 C217 123.1(2) . . ?
C221 C222 C223 121.0(2) . . ?
C224 C223 C222 118.9(2) . . ?
C224 C223 C228 121.2(2) . . ?
C222 C223 C228 119.8(2) . . ?
C223 C224 C225 121.3(2) . . ?
C224 C225 C226 118.7(2) . . ?
C224 C225 C227 119.5(2) . . ?
C226 C225 C227 121.8(2) . . ?
C225 C226 O22 119.0(2) . . ?
C225 C226 C221 121.4(2) . . ?
O22 C226 C221 119.6(2) . . ?
C211 C227 C225 109.2(2) 4_566 . ?
C219 C218 C213 170.4(4) . . ?
C218 C219 C25 172.9(3) . . ?
O25 C25 C251 108.7(3) . . ?
O25 C25 C219 107.9(3) . . ?
C251 C25 C219 113.0(3) . . ?
O25 C25 C252 106.1(3) . . ?
C251 C25 C252 111.8(4) . . ?
C219 C25 C252 109.0(3) . . ?
C229 C228 C223 174.3(3) . . ?
C228 C229 C26 173.3(3) . . ?
O26 C26 C229 109.8(2) . . ?
O26 C26 C261 107.7(2) . . ?
C229 C26 C261 111.6(2) . . ?
O26 C26 C262 107.81(19) . . ?
C229 C26 C262 108.7(2) . . ?
C261 C26 C262 111.2(2) . . ?
O21 C253 C254 107.9(5) . . ?
C253 C254 C255 108.3(6) . . ?
C25B C25A O21 107.2(8) . . ?
C25C C25B C25A 107.8(17) . . ?
O22 C263 C264 114.5(2) . . ?
C263 C264 C265 110.5(3) . . ?
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
O11 C116 1.391(3) . ?
O11 C15A 1.423(9) . ?
O11 C153 1.450(10) . ?
O12 C126 1.373(3) . ?
O12 C163 1.435(4) . ?
O13 C136 1.388(3) . ?
O13 C173 1.436(3) . ?
O14 C146 1.373(3) . ?
O14 C183 1.423(5) . ?
O14 C18A 1.541(11) . ?
O15 C15 1.448(3) . ?
O16 C16 1.441(4) . ?
O17 C17 1.444(3) . ?
O18 C18 1.442(4) . ?
C111 C112 1.388(4) . ?
C111 C116 1.392(4) . ?
C111 C147 1.520(3) . ?
C112 C113 1.392(3) . ?
C113 C114 1.390(3) . ?
C113 C118 1.436(4) . ?
C114 C115 1.393(4) . ?
C115 C116 1.390(4) . ?
C115 C117 1.518(3) . ?
C117 C121 1.513(4) . ?
C121 C122 1.393(4) . ?
C121 C126 1.405(4) . ?
C122 C123 1.400(4) . ?
C123 C124 1.394(4) . ?
C123 C128 1.441(4) . ?
C124 C125 1.381(4) . ?
C125 C126 1.400(4) . ?
C125 C127 1.514(4) . ?
C127 C131 1.518(3) . ?
C131 C132 1.380(3) . ?
C131 C136 1.397(4) . ?
C132 C133 1.395(3) . ?
C133 C134 1.389(3) . ?
C133 C138 1.436(4) . ?
C134 C135 1.392(4) . ?
C135 C136 1.393(4) . ?
C135 C137 1.523(3) . ?
C137 C141 1.513(4) . ?
C141 C142 1.382(4) . ?
C141 C146 1.399(4) . ?
C142 C143 1.397(4) . ?
C143 C144 1.397(4) . ?
C143 C148 1.445(4) . ?
C144 C145 1.385(4) . ?
C145 C146 1.395(4) . ?
C145 C147 1.510(4) . ?
C118 C119 1.194(4) . ?
C119 C15 1.478(4) . ?
C15 C151 1.516(4) . ?
C15 C152 1.525(3) . ?
C128 C129 1.194(4) . ?
C129 C16 1.466(4) . ?
C16 C162 1.508(5) . ?
C16 C16A 1.507(9) . ?
C16 C161 1.537(6) . ?
C138 C139 1.199(4) . ?
C139 C17 1.482(4) . ?
C17 C172 1.518(3) . ?
C17 C171 1.527(3) . ?
C148 C149 1.192(4) . ?
C149 C18 1.472(4) . ?
C18 C181 1.508(4) . ?
C18 C182 1.526(4) . ?
C153 C154 1.486(12) . ?
C154 C155 1.568(15) . ?
C15A C15B 1.514(11) . ?
C15B C15C 1.55(2) . ?
C163 C164 1.474(5) . ?
C164 C165 1.541(5) . ?
C173 C174 1.505(4) . ?
C174 C175 1.525(4) . ?
C183 C184 1.487(7) . ?
C184 C185 1.599(8) . ?
C18A C18B 1.530(8) . ?
C18B C18C 1.549(11) . ?
O21 C216 1.381(3) . ?
O21 C253 1.442(6) . ?
O21 C25A 1.528(10) . ?
O25 C25 1.447(4) . ?
O22 C226 1.392(3) . ?
O22 C263 1.442(3) . ?
O26 C26 1.448(3) . ?
C211 C212 1.388(4) . ?
C211 C216 1.399(4) . ?
C211 C227 1.511(4) 4_566 ?
C212 C213 1.390(4) . ?
C213 C214 1.401(4) . ?
C213 C218 1.439(4) . ?
C214 C215 1.400(4) . ?
C215 C216 1.395(4) . ?
C215 C217 1.501(4) . ?
C217 C221 1.526(3) . ?
C221 C222 1.383(3) . ?
C221 C226 1.402(4) . ?
C222 C223 1.404(3) . ?
C223 C224 1.384(3) . ?
C223 C228 1.437(4) . ?
C224 C225 1.385(4) . ?
C225 C226 1.390(4) . ?
C225 C227 1.537(4) . ?
C227 C211 1.511(4) 4_566 ?
C218 C219 1.195(4) . ?
C219 C25 1.467(4) . ?
C25 C251 1.463(5) . ?
C25 C252 1.542(6) . ?
C228 C229 1.198(3) . ?
C229 C26 1.474(3) . ?
C26 C261 1.519(3) . ?
C26 C262 1.523(3) . ?
C253 C254 1.519(10) . ?
C254 C255 1.552(14) . ?
C25A C25B 1.509(16) . ?
C25B C25C 1.50(4) . ?
C263 C264 1.504(4) . ?
C264 C265 1.524(5) . ?
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
C116 C111 C112 C113 0.7(4) . . . . ?
C147 C111 C112 C113 179.4(2) . . . . ?
C111 C112 C113 C114 -5.6(4) . . . . ?
C111 C112 C113 C118 172.2(2) . . . . ?
C112 C113 C114 C115 4.2(4) . . . . ?
C118 C113 C114 C115 -173.5(2) . . . . ?
C113 C114 C115 C116 1.9(4) . . . . ?
C113 C114 C115 C117 -174.8(2) . . . . ?
C114 C115 C116 O11 175.7(2) . . . . ?
C117 C115 C116 O11 -7.6(4) . . . . ?
C114 C115 C116 C111 -7.1(4) . . . . ?
C117 C115 C116 C111 169.6(2) . . . . ?
C15A O11 C116 C115 -108.3(5) . . . . ?
C153 O11 C116 C115 -78.1(5) . . . . ?
C15A O11 C116 C111 74.4(5) . . . . ?
C153 O11 C116 C111 104.6(5) . . . . ?
C112 C111 C116 C115 5.7(4) . . . . ?
C147 C111 C116 C115 -172.8(2) . . . . ?
C112 C111 C116 O11 -177.0(2) . . . . ?
C147 C111 C116 O11 4.4(4) . . . . ?
C116 C115 C117 C121 -120.1(3) . . . . ?
C114 C115 C117 C121 56.5(3) . . . . ?
C115 C117 C121 C122 -114.9(3) . . . . ?
C115 C117 C121 C126 61.3(3) . . . . ?
C126 C121 C122 C123 -2.2(4) . . . . ?
C117 C121 C122 C123 174.0(2) . . . . ?
C121 C122 C123 C124 -5.1(4) . . . . ?
C121 C122 C123 C128 172.9(2) . . . . ?
C122 C123 C124 C125 5.5(4) . . . . ?
C128 C123 C124 C125 -172.5(2) . . . . ?
C123 C124 C125 C126 1.4(4) . . . . ?
C123 C124 C125 C127 -176.5(2) . . . . ?
C163 O12 C126 C125 -107.7(3) . . . . ?
C163 O12 C126 C121 78.2(3) . . . . ?
C124 C125 C126 O12 177.0(2) . . . . ?
C127 C125 C126 O12 -5.0(3) . . . . ?
C124 C125 C126 C121 -9.1(4) . . . . ?
C127 C125 C126 C121 168.9(2) . . . . ?
C122 C121 C126 O12 -176.6(2) . . . . ?
C117 C121 C126 O12 7.1(4) . . . . ?
C122 C121 C126 C125 9.4(4) . . . . ?
C117 C121 C126 C125 -166.9(2) . . . . ?
C124 C125 C127 C131 113.9(3) . . . . ?
C126 C125 C127 C131 -64.1(3) . . . . ?
C125 C127 C131 C132 -55.2(3) . . . . ?
C125 C127 C131 C136 123.1(3) . . . . ?
C136 C131 C132 C133 1.4(4) . . . . ?
C127 C131 C132 C133 179.8(2) . . . . ?
C131 C132 C133 C134 -5.1(4) . . . . ?
C131 C132 C133 C138 173.2(2) . . . . ?
C132 C133 C134 C135 3.9(4) . . . . ?
C138 C133 C134 C135 -174.3(2) . . . . ?
C133 C134 C135 C136 0.8(4) . . . . ?
C133 C134 C135 C137 -175.3(2) . . . . ?
C173 O13 C136 C135 -84.4(3) . . . . ?
C173 O13 C136 C131 98.4(3) . . . . ?
C134 C135 C136 O13 178.2(2) . . . . ?
C137 C135 C136 O13 -5.8(4) . . . . ?
C134 C135 C136 C131 -4.5(4) . . . . ?
C137 C135 C136 C131 171.4(2) . . . . ?
C132 C131 C136 O13 -179.3(2) . . . . ?
C127 C131 C136 O13 2.4(4) . . . . ?
C132 C131 C136 C135 3.5(4) . . . . ?
C127 C131 C136 C135 -174.9(2) . . . . ?
C134 C135 C137 C141 56.9(3) . . . . ?
C136 C135 C137 C141 -118.9(3) . . . . ?
C135 C137 C141 C142 -108.6(3) . . . . ?
C135 C137 C141 C146 65.5(3) . . . . ?
C146 C141 C142 C143 -1.6(4) . . . . ?
C137 C141 C142 C143 172.6(2) . . . . ?
C141 C142 C143 C144 -4.5(4) . . . . ?
C141 C142 C143 C148 173.6(2) . . . . ?
C142 C143 C144 C145 4.7(4) . . . . ?
C148 C143 C144 C145 -173.4(3) . . . . ?
C143 C144 C145 C146 1.2(4) . . . . ?
C143 C144 C145 C147 -173.8(2) . . . . ?
C183 O14 C146 C145 -111.5(3) . . . . ?
C18A O14 C146 C145 -67.0(5) . . . . ?
C183 O14 C146 C141 74.2(4) . . . . ?
C18A O14 C146 C141 118.7(4) . . . . ?
C144 C145 C146 O14 178.2(2) . . . . ?
C147 C145 C146 O14 -6.7(4) . . . . ?
C144 C145 C146 C141 -7.6(4) . . . . ?
C147 C145 C146 C141 167.5(2) . . . . ?
C142 C141 C146 O14 -178.0(2) . . . . ?
C137 C141 C146 O14 7.7(3) . . . . ?
C142 C141 C146 C145 7.8(4) . . . . ?
C137 C141 C146 C145 -166.5(2) . . . . ?
C144 C145 C147 C111 108.0(3) . . . . ?
C146 C145 C147 C111 -67.0(3) . . . . ?
C112 C111 C147 C145 -51.8(3) . . . . ?
C116 C111 C147 C145 126.8(3) . . . . ?
C114 C113 C118 C119 114(3) . . . . ?
C112 C113 C118 C119 -64(3) . . . . ?
C113 C118 C119 C15 -16(5) . . . . ?
C118 C119 C15 O15 149(3) . . . . ?
C118 C119 C15 C151 -92(3) . . . . ?
C118 C119 C15 C152 31(3) . . . . ?
C124 C123 C128 C129 80(5) . . . . ?
C122 C123 C128 C129 -98(5) . . . . ?
C123 C128 C129 C16 121(7) . . . . ?
C128 C129 C16 O16 150(7) . . . . ?
C128 C129 C16 C162 30(7) . . . . ?
C128 C129 C16 C16A -73(8) . . . . ?
C128 C129 C16 C161 -100(7) . . . . ?
C134 C133 C138 C139 135(3) . . . . ?
C132 C133 C138 C139 -43(3) . . . . ?
C133 C138 C139 C17 -39(6) . . . . ?
C138 C139 C17 O17 149(4) . . . . ?
C138 C139 C17 C172 -92(4) . . . . ?
C138 C139 C17 C171 31(4) . . . . ?
C142 C143 C148 C149 -107(5) . . . . ?
C144 C143 C148 C149 72(5) . . . . ?
C143 C148 C149 C18 -5(12) . . . . ?
C148 C149 C18 O18 179(100) . . . . ?
C148 C149 C18 C181 -64(8) . . . . ?
C148 C149 C18 C182 58(8) . . . . ?
C116 O11 C153 C154 -69.7(7) . . . . ?
C15A O11 C153 C154 17.9(9) . . . . ?
O11 C153 C154 C155 167.1(8) . . . . ?
C116 O11 C15A C15B 60.9(7) . . . . ?
C153 O11 C15A C15B -44.1(10) . . . . ?
O11 C15A C15B C15C 178.9(10) . . . . ?
C126 O12 C163 C164 90.3(3) . . . . ?
O12 C163 C164 C165 171.3(3) . . . . ?
C136 O13 C173 C174 -174.4(2) . . . . ?
O13 C173 C174 C175 -176.1(3) . . . . ?
C146 O14 C183 C184 93.4(5) . . . . ?
C18A O14 C183 C184 -11.3(8) . . . . ?
O14 C183 C184 C185 163.8(5) . . . . ?
C146 O14 C18A C18B -110.4(7) . . . . ?
C183 O14 C18A C18B -14.4(5) . . . . ?
O14 C18A C18B C18C 141(3) . . . . ?
C216 C211 C212 C213 -2.1(4) . . . . ?
C227 C211 C212 C213 171.9(3) 4_566 . . . ?
C211 C212 C213 C214 -4.0(4) . . . . ?
C211 C212 C213 C218 176.0(3) . . . . ?
C212 C213 C214 C215 4.5(4) . . . . ?
C218 C213 C214 C215 -175.5(3) . . . . ?
C213 C214 C215 C216 1.0(4) . . . . ?
C213 C214 C215 C217 -174.2(2) . . . . ?
C253 O21 C216 C215 -120.6(4) . . . . ?
C25A O21 C216 C215 -72.1(5) . . . . ?
C253 O21 C216 C211 64.9(4) . . . . ?
C25A O21 C216 C211 113.4(5) . . . . ?
C214 C215 C216 O21 178.2(2) . . . . ?
C217 C215 C216 O21 -6.4(3) . . . . ?
C214 C215 C216 C211 -7.4(4) . . . . ?
C217 C215 C216 C211 167.9(2) . . . . ?
C212 C211 C216 O21 -177.7(2) . . . . ?
C227 C211 C216 O21 8.2(4) 4_566 . . . ?
C212 C211 C216 C215 8.0(4) . . . . ?
C227 C211 C216 C215 -166.1(2) 4_566 . . . ?
C216 C215 C217 C221 -62.7(3) . . . . ?
C214 C215 C217 C221 112.4(3) . . . . ?
C215 C217 C221 C222 -55.6(3) . . . . ?
C215 C217 C221 C226 121.5(3) . . . . ?
C226 C221 C222 C223 0.8(4) . . . . ?
C217 C221 C222 C223 178.1(2) . . . . ?
C221 C222 C223 C224 -5.3(4) . . . . ?
C221 C222 C223 C228 170.8(2) . . . . ?
C222 C223 C224 C225 4.4(4) . . . . ?
C228 C223 C224 C225 -171.7(2) . . . . ?
C223 C224 C225 C226 1.0(4) . . . . ?
C223 C224 C225 C227 -176.3(3) . . . . ?
C224 C225 C226 O22 175.7(2) . . . . ?
C227 C225 C226 O22 -7.0(4) . . . . ?
C224 C225 C226 C221 -5.7(4) . . . . ?
C227 C225 C226 C221 171.6(3) . . . . ?
C263 O22 C226 C225 -100.2(3) . . . . ?
C263 O22 C226 C221 81.2(3) . . . . ?
C222 C221 C226 C225 4.8(4) . . . . ?
C217 C221 C226 C225 -172.3(3) . . . . ?
C222 C221 C226 O22 -176.7(2) . . . . ?
C217 C221 C226 O22 6.2(4) . . . . ?
C224 C225 C227 C211 49.9(4) . . . 4_566 ?
C226 C225 C227 C211 -127.3(3) . . . 4_566 ?
C212 C213 C218 C219 -14.3(19) . . . . ?
C214 C213 C218 C219 165.7(17) . . . . ?
C213 C218 C219 C25 31(4) . . . . ?
C218 C219 C25 O25 69(3) . . . . ?
C218 C219 C25 C251 -171(3) . . . . ?
C218 C219 C25 C252 -46(3) . . . . ?
C224 C223 C228 C229 100(3) . . . . ?
C222 C223 C228 C229 -76(3) . . . . ?
C223 C228 C229 C26 5(4) . . . . ?
C228 C229 C26 O26 131(2) . . . . ?
C228 C229 C26 C261 -109(2) . . . . ?
C228 C229 C26 C262 14(2) . . . . ?
C216 O21 C253 C254 104.6(5) . . . . ?
C25A O21 C253 C254 13.2(6) . . . . ?
O21 C253 C254 C255 173.3(7) . . . . ?
C216 O21 C25A C25B -106.2(7) . . . . ?
C253 O21 C25A C25B 3.4(7) . . . . ?
O21 C25A C25B C25C -173(2) . . . . ?
C226 O22 C263 C264 73.0(3) . . . . ?
O22 C263 C264 C265 176.3(2) . . . . ?
