#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:16:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180069 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051559.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_7051559
loop_
_publ_author_name
'Wang, Wei'
'Gong, Shuling'
'Chen, Yuanyin'
'Ma, Jianpin'
_publ_section_title
;
 Fibriform one-dimensional hydrogen-bonded network composed of 1,2-alt
 calix[4]arene tetra acetic acid
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1390
_journal_paper_doi               10.1039/b509092j
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         C52H64O10,2(C2H6O)
_chemical_formula_sum            'C56 H76 O14'
_chemical_formula_weight         973.17
_chemical_name_common
;1,2-alternate-tetra-t-butyl-25,26,27,28-
tetrahydoxycalix(4)areneacid
;
_chemical_name_systematic
;
1,2-alternate-tetra-t-butyl-25,26,27,28-tetrahydoxycalix(4)areneacid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.806(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.5678(19)
_cell_length_b                   12.3123(16)
_cell_length_c                   16.266(2)
_cell_measurement_reflns_used    5543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.630
_cell_measurement_theta_min      2.311
_cell_volume                     2727.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13359
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.9169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            CORLOURLESS
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0657
_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)+(0.1296P)²+0.4714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                3522
_reflns_number_total             4701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509092j.txt
_cod_data_source_block           calix
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2727.2(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7051559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.79217(19) 0.0757(3) -0.0995(2) 0.1173(10) Uani 1 1 d . . .
O7 O 0.92281(15) -0.06298(19) 0.18745(17) 0.0926(7) Uani 1 1 d . . .
H7A H 0.9676 -0.0267 0.1821 0.139 Uiso 1 1 calc R . .
O1 O 0.66568(10) -0.02372(12) 0.12166(9) 0.0470(4) Uani 1 1 d . . .
O2 O 0.58596(10) 0.12090(12) -0.04313(10) 0.0475(4) Uani 1 1 d . . .
O3 O 0.83500(14) 0.08462(18) 0.13244(19) 0.0926(7) Uani 1 1 d . . .
O4 O 0.70599(16) -0.03002(18) -0.04444(15) 0.0855(7) Uani 1 1 d . . .
H4 H 0.6596 -0.0231 -0.0275 0.128 Uiso 1 1 calc R . .
C3 C 0.52441(14) 0.20160(16) -0.03263(14) 0.0414(5) Uani 1 1 d . . .
C4 C 0.44342(15) 0.23431(17) -0.10442(14) 0.0438(5) Uani 1 1 d . . .
C5 C 0.54371(14) 0.24517(17) 0.05095(14) 0.0425(5) Uani 1 1 d . . .
C6 C 0.39864(16) 0.35961(17) -0.00860(15) 0.0465(5) Uani 1 1 d . . .
C7 C 0.38217(16) 0.31282(17) -0.09044(15) 0.0474(5) Uani 1 1 d . . .
H7 H 0.3277 0.3351 -0.1379 0.057 Uiso 1 1 calc R . .
C8 C 0.56581(15) -0.07092(18) 0.20742(13) 0.0463(5) Uani 1 1 d . . .
C9 C 0.62744(15) 0.20413(17) 0.13035(14) 0.0458(5) Uani 1 1 d . . .
H9A H 0.6785 0.1743 0.1116 0.055 Uiso 1 1 calc R . .
H9B H 0.6554 0.2641 0.1700 0.055 Uiso 1 1 calc R . .
C10 C 0.59211(15) 0.11782(18) 0.17797(13) 0.0436(5) Uani 1 1 d . . .
C11 C 0.48072(16) 0.32442(18) 0.06065(15) 0.0479(5) Uani 1 1 d . . .
H11 H 0.4940 0.3553 0.1158 0.057 Uiso 1 1 calc R . .
C12 C 0.32561(17) 0.4390(2) 0.00694(18) 0.0576(6) Uani 1 1 d . . .
C13 C 0.60907(14) 0.00799(18) 0.17073(13) 0.0417(5) Uani 1 1 d . . .
C14 C 0.42221(17) 0.19059(19) -0.19663(14) 0.0513(6) Uani 1 1 d . . .
H14A H 0.3551 0.2098 -0.2318 0.062 Uiso 1 1 calc R . .
H14B H 0.4647 0.2285 -0.2215 0.062 Uiso 1 1 calc R . .
C15 C 0.53539(17) 0.14867(19) 0.22729(15) 0.0518(6) Uani 1 1 d . . .
H15 H 0.5263 0.2223 0.2345 0.062 Uiso 1 1 calc R . .
C16 C 0.50882(17) -0.0344(2) 0.25500(15) 0.0534(6) Uani 1 1 d . . .
H16 H 0.4806 -0.0857 0.2807 0.064 Uiso 1 1 calc R . .
C17 C 0.49225(18) 0.0749(2) 0.26586(15) 0.0552(6) Uani 1 1 d . A .
C21 C 0.84125(18) -0.0063(2) 0.16022(17) 0.0592(6) Uani 1 1 d . . .
C22 C 0.75865(17) -0.0704(2) 0.16909(17) 0.0568(6) Uani 1 1 d . . .
H22A H 0.7608 -0.1435 0.1478 0.068 Uiso 1 1 calc R . .
H22B H 0.7667 -0.0751 0.2308 0.068 Uiso 1 1 calc R . .
C23 C 0.4272(2) 0.1124(3) 0.31679(19) 0.0739(8) Uani 1 1 d . . .
C24 C 0.66429(18) 0.1595(2) -0.06705(18) 0.0608(7) Uani 1 1 d . . .
H24A H 0.7033 0.2111 -0.0237 0.073 Uiso 1 1 calc R . .
H24B H 0.6388 0.1958 -0.1236 0.073 Uiso 1 1 calc R . .
C26 C 0.3754(2) 0.5177(2) 0.0803(2) 0.0754(8) Uani 1 1 d . . .
H26A H 0.4271 0.5547 0.0680 0.113 Uiso 1 1 calc R . .
H26B H 0.4025 0.4787 0.1347 0.113 Uiso 1 1 calc R . .
H26C H 0.3284 0.5697 0.0848 0.113 Uiso 1 1 calc R . .
C27 C 0.2517(3) 0.3704(3) 0.0305(4) 0.1158(15) Uani 1 1 d . . .
H27A H 0.2006 0.4163 0.0354 0.174 Uiso 1 1 calc R . .
H27B H 0.2841 0.3343 0.0855 0.174 Uiso 1 1 calc R . .
H27C H 0.2236 0.3173 -0.0147 0.174 Uiso 1 1 calc R . .
C28 C 0.7263(2) 0.0648(3) -0.0722(2) 0.0752(8) Uani 1 1 d . . .
C29 C 0.27275(15) 0.5067(2) -0.07522(18) 0.1006(12) Uani 1 1 d . . .
H29A H 0.2367 0.4595 -0.1227 0.151 Uiso 1 1 calc R . .
H29B H 0.3202 0.5470 -0.0914 0.151 Uiso 1 1 calc R . .
H29C H 0.2282 0.5562 -0.0631 0.151 Uiso 1 1 calc R . .
O5 O 0.06768(14) 0.0249(2) 0.15312(17) 0.0948(10) Uani 0.412(5) 1 d PRDU A 1
H5 H 0.1018 0.0126 0.1235 0.142 Uiso 0.412(5) 1 calc PR A 1
C1 C 0.05961(15) 0.2163(2) 0.11562(17) 0.312(5) Uiso 0.412(5) 1 d PRDU A 1
H1C H 0.0042 0.1954 0.0651 0.468 Uiso 0.412(5) 1 calc PR A 1
H1D H 0.1154 0.2285 0.0984 0.468 Uiso 0.412(5) 1 calc PR A 1
H1E H 0.0444 0.2819 0.1401 0.468 Uiso 0.412(5) 1 calc PR A 1
C2 C 0.0828(7) 0.1274(4) 0.1833(4) 0.1134(18) Uani 0.412(5) 1 d PDU A 1
H2C H 0.1512 0.1343 0.2208 0.136 Uiso 0.412(5) 1 calc PR A 1
H2D H 0.0437 0.1394 0.2199 0.136 Uiso 0.412(5) 1 calc PR A 1
C30 C 0.3745(8) 0.0332(7) 0.3403(7) 0.077(2) Uani 0.412(5) 1 d P A 1
H30A H 0.3461 0.0632 0.3802 0.115 Uiso 0.412(5) 1 calc PR A 1
H30B H 0.4175 -0.0256 0.3684 0.115 Uiso 0.412(5) 1 calc PR A 1
H30C H 0.3234 0.0068 0.2887 0.115 Uiso 0.412(5) 1 calc PR A 1
C31 C 0.3496(6) 0.1983(9) 0.2508(6) 0.082(3) Uani 0.412(5) 1 d P A 1
H31A H 0.3145 0.1631 0.1959 0.124 Uiso 0.412(5) 1 calc PR A 1
H31B H 0.3849 0.2595 0.2405 0.124 Uiso 0.412(5) 1 calc PR A 1
H31C H 0.3039 0.2225 0.2773 0.124 Uiso 0.412(5) 1 calc PR A 1
C32 C 0.4891(6) 0.1809(8) 0.3953(5) 0.077(3) Uani 0.412(5) 1 d P A 1
H32A H 0.4491 0.2044 0.4278 0.116 Uiso 0.412(5) 1 calc PR A 1
H32B H 0.5142 0.2431 0.3746 0.116 Uiso 0.412(5) 1 calc PR A 1
H32C H 0.5428 0.1381 0.4327 0.116 Uiso 0.412(5) 1 calc PR A 1
O5' O 0.05961(15) 0.2163(2) 0.11562(17) 0.312(5) Uiso 0.588(5) 1 d PDU A 2
H5' H 0.0458 0.2608 0.0755 0.468 Uiso 0.588(5) 1 calc PR A 2
C1' C 0.06768(14) 0.0249(2) 0.15312(17) 0.0948(10) Uani 0.588(5) 1 d PDU A 2
H1'1 H 0.0858 0.0578 0.2102 0.142 Uiso 0.588(5) 1 calc PR A 2
H1'2 H 0.1211 -0.0188 0.1503 0.142 Uiso 0.588(5) 1 calc PR A 2
H1'3 H 0.0108 -0.0200 0.1430 0.142 Uiso 0.588(5) 1 calc PR A 2
C2' C 0.0439(5) 0.1151(4) 0.0816(4) 0.1134(18) Uani 0.588(5) 1 d PDU A 2
H2'1 H 0.0842 0.1040 0.0460 0.136 Uiso 0.588(5) 1 calc PR A 2
H2'2 H -0.0243 0.1085 0.0435 0.136 Uiso 0.588(5) 1 calc PR A 2
C30' C 0.4665(6) 0.0507(8) 0.4108(5) 0.128(3) Uani 0.588(5) 1 d P A 2
H30D H 0.4291 0.0740 0.4457 0.192 Uiso 0.588(5) 1 calc PR A 2
H30E H 0.5346 0.0678 0.4409 0.192 Uiso 0.588(5) 1 calc PR A 2
H30F H 0.4592 -0.0263 0.4016 0.192 Uiso 0.588(5) 1 calc PR A 2
C31' C 0.3275(7) 0.0522(12) 0.2779(9) 0.173(6) Uani 0.588(5) 1 d P A 2
H31D H 0.3390 -0.0233 0.2706 0.259 Uiso 0.588(5) 1 calc PR A 2
H31E H 0.2899 0.0832 0.2219 0.259 Uiso 0.588(5) 1 calc PR A 2
H31F H 0.2918 0.0596 0.3172 0.259 Uiso 0.588(5) 1 calc PR A 2
C32' C 0.4187(17) 0.2238(7) 0.3254(15) 0.295(14) Uani 0.588(5) 1 d P A 2
H32D H 0.3934 0.2566 0.2682 0.442 Uiso 0.588(5) 1 calc PR A 2
H32E H 0.4820 0.2539 0.3579 0.442 Uiso 0.588(5) 1 calc PR A 2
H32F H 0.3746 0.2381 0.3562 0.442 Uiso 0.588(5) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C21 O7 H7A 109.5 . . ?
C13 O1 C22 116.54(16) . . ?
C3 O2 C24 114.41(17) . . ?
C28 O4 H4 109.5 . . ?
O2 C3 C4 119.71(19) . . ?
O2 C3 C5 118.67(18) . . ?
C4 C3 C5 121.58(19) . . ?
C7 C4 C3 117.8(2) . . ?
C7 C4 C14 119.45(19) . . ?
C3 C4 C14 122.70(19) . . ?
C11 C5 C3 118.0(2) . . ?
C11 C5 C9 120.2(2) . . ?
C3 C5 C9 121.72(18) . . ?
C11 C6 C7 116.9(2) . . ?
C11 C6 C12 120.9(2) . . ?
C7 C6 C12 121.9(2) . . ?
C4 C7 C6 122.9(2) . . ?
C4 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C16 C8 C13 117.3(2) . . ?
C16 C8 C14 119.8(2) . 3_655 ?
C13 C8 C14 122.82(19) . 3_655 ?
C10 C9 C5 110.76(17) . . ?
C10 C9 H9A 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C13 C10 C15 118.3(2) . . ?
C13 C10 C9 122.64(18) . . ?
C15 C10 C9 118.9(2) . . ?
C5 C11 C6 122.8(2) . . ?
C5 C11 H11 118.6 . . ?
C6 C11 H11 118.6 . . ?
C26 C12 C27 110.0(3) . . ?
C26 C12 C6 111.9(2) . . ?
C27 C12 C6 106.5(2) . . ?
C26 C12 C29 107.0(2) . . ?
C27 C12 C29 109.9(3) . . ?
C6 C12 C29 111.6(2) . . ?
C10 C13 O1 118.81(18) . . ?
C10 C13 C8 121.26(18) . . ?
O1 C13 C8 119.83(19) . . ?
C8 C14 C4 118.17(18) 3_655 . ?
C8 C14 H14A 107.8 3_655 . ?
C4 C14 H14A 107.8 . . ?
C8 C14 H14B 107.8 3_655 . ?
C4 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C17 C15 C10 122.9(2) . . ?
C17 C15 H15 118.6 . . ?
C10 C15 H15 118.6 . . ?
C17 C16 C8 123.2(2) . . ?
C17 C16 H16 118.4 . . ?
C8 C16 H16 118.4 . . ?
C15 C17 C16 117.0(2) . . ?
C15 C17 C23 121.1(2) . . ?
C16 C17 C23 121.9(2) . . ?
O3 C21 O7 124.2(2) . . ?
O3 C21 C22 125.2(2) . . ?
O7 C21 C22 110.6(2) . . ?
O1 C22 C21 112.40(19) . . ?
O1 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
O1 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C30 C23 C32' 126.4(5) . . ?
C30 C23 C32 112.4(6) . . ?
C32' C23 C32 54.4(10) . . ?
C30 C23 C17 116.7(4) . . ?
C32' C23 C17 116.5(4) . . ?
C32 C23 C17 108.8(3) . . ?
C30 C23 C31' 40.7(6) . . ?
C32' C23 C31' 114.1(10) . . ?
C32 C23 C31' 142.5(5) . . ?
C17 C23 C31' 107.8(4) . . ?
C30 C23 C30' 56.7(5) . . ?
C32' C23 C30' 112.5(10) . . ?
C32 C23 C30' 64.1(5) . . ?
C17 C23 C30' 106.8(3) . . ?
C31' C23 C30' 97.3(7) . . ?
C30 C23 C31 108.5(6) . . ?
C32' C23 C31 50.5(10) . . ?
C32 C23 C31 104.8(5) . . ?
C17 C23 C31 104.8(3) . . ?
C31' C23 C31 73.3(7) . . ?
C30' C23 C31 148.4(4) . . ?
O2 C24 C28 108.5(2) . . ?
O2 C24 H24A 110.0 . . ?
C28 C24 H24A 110.0 . . ?
O2 C24 H24B 110.0 . . ?
C28 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C12 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 O4 122.0(3) . . ?
O6 C28 C24 120.9(3) . . ?
O4 C28 C24 117.1(2) . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 O5 H5 109.5 . . ?
O5 C2 C1 116.8(4) . . ?
O5 C2 H2C 108.1 . . ?
C1 C2 H2C 108.1 . . ?
O5 C2 H2D 108.1 . . ?
C1 C2 H2D 108.1 . . ?
H2C C2 H2D 107.3 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H2'1 C2' H2'2 107.8 . . ?
C23 C30' H30D 109.5 . . ?
C23 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C23 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C23 C31' H31D 109.5 . . ?
C23 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C23 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C23 C32' H32D 109.5 . . ?
C23 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C23 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 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
O6 C28 1.199(3) . ?
O7 C21 1.312(3) . ?
O7 H7A 0.8200 . ?
O1 C13 1.392(2) . ?
O1 C22 1.420(3) . ?
O2 C3 1.389(2) . ?
O2 C24 1.412(3) . ?
O3 C21 1.198(3) . ?
O4 C28 1.323(4) . ?
O4 H4 0.8200 . ?
C3 C4 1.392(3) . ?
C3 C5 1.394(3) . ?
C4 C7 1.388(3) . ?
C4 C14 1.518(3) . ?
C5 C11 1.386(3) . ?
C5 C9 1.514(3) . ?
C6 C11 1.389(3) . ?
C6 C7 1.391(3) . ?
C6 C12 1.530(3) . ?
C7 H7 0.9300 . ?
C8 C16 1.395(3) . ?
C8 C13 1.402(3) . ?
C8 C14 1.501(3) 3_655 ?
C9 C10 1.509(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.387(3) . ?
C10 C15 1.393(3) . ?
C11 H11 0.9300 . ?
C12 C26 1.508(4) . ?
C12 C27 1.521(4) . ?
C12 C29 1.531(3) . ?
C14 C8 1.501(3) 3_655 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.376(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C23 1.535(3) . ?
C21 C22 1.488(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C30 1.376(8) . ?
C23 C32' 1.390(10) . ?
C23 C32 1.529(8) . ?
C23 C31' 1.551(10) . ?
C23 C30' 1.619(9) . ?
C23 C31 1.639(9) . ?
C24 C28 1.495(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O5 C2 1.344(5) . ?
O5 H5 0.8200 . ?
C1 C2 1.503(5) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
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
C24 O2 C3 C4 89.5(2) . . . . ?
C24 O2 C3 C5 -92.7(2) . . . . ?
O2 C3 C4 C7 178.07(17) . . . . ?
C5 C3 C4 C7 0.4(3) . . . . ?
O2 C3 C4 C14 -4.1(3) . . . . ?
C5 C3 C4 C14 178.24(19) . . . . ?
O2 C3 C5 C11 -178.99(17) . . . . ?
C4 C3 C5 C11 -1.3(3) . . . . ?
O2 C3 C5 C9 -2.1(3) . . . . ?
C4 C3 C5 C9 175.56(18) . . . . ?
C3 C4 C7 C6 0.2(3) . . . . ?
C14 C4 C7 C6 -177.7(2) . . . . ?
C11 C6 C7 C4 0.1(3) . . . . ?
C12 C6 C7 C4 -174.8(2) . . . . ?
C11 C5 C9 C10 82.8(2) . . . . ?
C3 C5 C9 C10 -94.0(2) . . . . ?
C5 C9 C10 C13 102.9(2) . . . . ?
C5 C9 C10 C15 -73.4(2) . . . . ?
C3 C5 C11 C6 1.7(3) . . . . ?
C9 C5 C11 C6 -175.27(19) . . . . ?
C7 C6 C11 C5 -1.0(3) . . . . ?
C12 C6 C11 C5 173.9(2) . . . . ?
C11 C6 C12 C26 33.1(3) . . . . ?
C7 C6 C12 C26 -152.3(2) . . . . ?
C11 C6 C12 C27 -87.2(3) . . . . ?
C7 C6 C12 C27 87.5(3) . . . . ?
C11 C6 C12 C29 152.9(2) . . . . ?
C7 C6 C12 C29 -32.4(3) . . . . ?
C15 C10 C13 O1 -179.96(18) . . . . ?
C9 C10 C13 O1 3.8(3) . . . . ?
C15 C10 C13 C8 3.8(3) . . . . ?
C9 C10 C13 C8 -172.52(19) . . . . ?
C22 O1 C13 C10 112.3(2) . . . . ?
C22 O1 C13 C8 -71.4(2) . . . . ?
C16 C8 C13 C10 -3.0(3) . . . . ?
C14 C8 C13 C10 176.4(2) 3_655 . . . ?
C16 C8 C13 O1 -179.20(18) . . . . ?
C14 C8 C13 O1 0.2(3) 3_655 . . . ?
C7 C4 C14 C8 -138.9(2) . . . 3_655 ?
C3 C4 C14 C8 43.3(3) . . . 3_655 ?
C13 C10 C15 C17 -2.8(3) . . . . ?
C9 C10 C15 C17 173.6(2) . . . . ?
C13 C8 C16 C17 1.2(3) . . . . ?
C14 C8 C16 C17 -178.3(2) 3_655 . . . ?
C10 C15 C17 C16 1.1(3) . . . . ?
C10 C15 C17 C23 -177.7(2) . . . . ?
C8 C16 C17 C15 -0.2(4) . . . . ?
C8 C16 C17 C23 178.5(2) . . . . ?
C13 O1 C22 C21 -119.0(2) . . . . ?
O3 C21 C22 O1 14.4(4) . . . . ?
O7 C21 C22 O1 -165.8(2) . . . . ?
C15 C17 C23 C30 169.6(6) . . . . ?
C16 C17 C23 C30 -9.1(6) . . . . ?
C15 C17 C23 C32' -3.2(13) . . . . ?
C16 C17 C23 C32' 178.1(13) . . . . ?
C15 C17 C23 C32 -62.1(5) . . . . ?
C16 C17 C23 C32 119.2(5) . . . . ?
C15 C17 C23 C31' 126.5(7) . . . . ?
C16 C17 C23 C31' -52.2(7) . . . . ?
C15 C17 C23 C30' -129.8(4) . . . . ?
C16 C17 C23 C30' 51.5(5) . . . . ?
C15 C17 C23 C31 49.6(5) . . . . ?
C16 C17 C23 C31 -129.1(5) . . . . ?
C3 O2 C24 C28 177.6(2) . . . . ?
O2 C24 C28 O6 172.9(3) . . . . ?
O2 C24 C28 O4 -7.9(4) . . . . ?
