#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050110.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_7050110
loop_
_publ_author_name
'Dubes, Alix'
'Udachin, Kostantin A.'
'Shahgaldian, Patrick'
'Lazar, Adina N.'
'Coleman, Anthony W.'
'Ripmeester, John A.'
_publ_section_title
;
 Guest-induced chain folding in amphiphilic calixarene structures
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1141
_journal_paper_doi               10.1039/b503629c
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C52.5 H66 O8.5'
_chemical_formula_weight         833.05
_chemical_name_common            p-hexanoyl-calix(4)arene.Methanol
_chemical_name_systematic
;
?
;
_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                105.1650(10)
_cell_angle_beta                 90.1980(10)
_cell_angle_gamma                91.7940(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6164(8)
_cell_length_b                   13.1000(9)
_cell_length_c                   15.4081(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2261.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27086
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.052
_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     633
_refine_ls_number_reflns         11618
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1007P)²+0.7967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                8455
_reflns_number_total             11618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503629c.txt
_cod_data_source_block           ad3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.50 H66 O8.50'
_cod_database_code               7050110
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O2B O -0.17018(7) 0.28576(6) 0.40912(6) 0.04219(17) Uani 0.66 1 d P A 3
C7B C -0.06969(10) 0.29427(9) 0.43678(8) 0.03690(19) Uani 0.66 1 d P A 3
C8B C -0.03320(10) 0.23724(9) 0.50523(8) 0.0406(2) Uani 0.66 1 d P A 3
H8B1 H -0.0225 0.2895 0.5643 0.049 Uiso 0.66 1 calc PR A 3
H8B2 H 0.0421 0.2052 0.4875 0.049 Uiso 0.66 1 calc PR A 3
C9B C -0.11858(12) 0.15123(10) 0.51524(9) 0.0473(2) Uani 0.66 1 d P A 3
H9B1 H -0.1260 0.0973 0.4568 0.057 Uiso 0.66 1 calc PR A 3
H9B2 H -0.1948 0.1828 0.5294 0.057 Uiso 0.66 1 calc PR A 3
C10B C -0.08713(13) 0.09636(10) 0.58717(9) 0.0496(3) Uani 0.66 1 d P A 3
H40A H -0.0077 0.0710 0.5767 0.059 Uiso 0.66 1 calc PR A 3
H40B H -0.0879 0.1486 0.6466 0.059 Uiso 0.66 1 calc PR A 3
C11B C -0.16671(16) 0.00405(12) 0.58951(11) 0.0664(4) Uani 0.66 1 d P A 3
H41A H -0.2466 0.0288 0.5963 0.080 Uiso 0.66 1 calc PR A 3
H41B H -0.1626 -0.0496 0.5310 0.080 Uiso 0.66 1 calc PR A 3
C12B C -0.1417(2) -0.04736(16) 0.66219(12) 0.0941(6) Uani 0.66 1 d P A 3
H42A H -0.0618 -0.0698 0.6578 0.113 Uiso 0.66 1 calc PR A 3
H42B H -0.1938 -0.1092 0.6562 0.113 Uiso 0.66 1 calc PR A 3
H42C H -0.1531 0.0030 0.7207 0.113 Uiso 0.66 1 calc PR A 3
O2F O -0.15631(13) 0.26516(13) 0.39512(11) 0.04219(17) Uani 0.34 1 d PD A 4
C7F C -0.06716(17) 0.28918(16) 0.43804(14) 0.03690(19) Uani 0.34 1 d PD A 4
C8F C -0.02705(19) 0.22526(16) 0.50164(14) 0.0406(2) Uani 0.34 1 d PD A 4
H8F1 H 0.0044 0.2747 0.5573 0.049 Uiso 0.34 1 calc PR A 4
H8F2 H 0.0361 0.1798 0.4729 0.049 Uiso 0.34 1 calc PR A 4
C9F C -0.1226(2) 0.15557(17) 0.52679(15) 0.0473(2) Uani 0.34 1 d PD A 4
H9F1 H -0.1405 0.0943 0.4749 0.057 Uiso 0.34 1 calc PR A 4
H9F2 H -0.1933 0.1966 0.5419 0.057 Uiso 0.34 1 calc PR A 4
C10F C -0.0849(2) 0.11626(18) 0.60749(15) 0.0496(3) Uani 0.34 1 d PD A 4
H40C H -0.0738 0.1777 0.6605 0.059 Uiso 0.34 1 calc PR A 4
H40D H -0.0101 0.0817 0.5942 0.059 Uiso 0.34 1 calc PR A 4
C11F C -0.1731(2) 0.0375(2) 0.6302(2) 0.0664(4) Uani 0.34 1 d PD A 4
H41C H -0.1934 -0.0189 0.5752 0.080 Uiso 0.34 1 calc PR A 4
H41D H -0.1393 0.0041 0.6746 0.080 Uiso 0.34 1 calc PR A 4
C12F C -0.2786(3) 0.0939(3) 0.6678(2) 0.0941(6) Uani 0.34 1 d PD A 4
H42D H -0.2587 0.1473 0.7238 0.113 Uiso 0.34 1 calc PR A 4
H42E H -0.3358 0.0430 0.6800 0.113 Uiso 0.34 1 calc PR A 4
H42F H -0.3105 0.1286 0.6243 0.113 Uiso 0.34 1 calc PR A 4
O2C O 0.53571(10) 0.16876(7) 0.50209(6) 0.0726(3) Uani 0.75 1 d PD A 1
C7C C 0.55397(10) 0.17343(8) 0.42496(7) 0.0448(3) Uani 0.75 1 d PD A 1
C8C C 0.61311(10) 0.08600(7) 0.35920(8) 0.0445(2) Uani 0.75 1 d PD A 1
H8C1 H 0.6923 0.1103 0.3492 0.053 Uiso 0.75 1 calc PR A 1
H8C2 H 0.5711 0.0689 0.3009 0.053 Uiso 0.75 1 calc PR A 1
C9C C 0.61837(10) -0.01310(8) 0.39277(7) 0.0461(3) Uani 0.75 1 d PD A 1
H9C1 H 0.6502 0.0060 0.4548 0.055 Uiso 0.75 1 calc PR A 1
H9C2 H 0.5394 -0.0432 0.3944 0.055 Uiso 0.75 1 calc PR A 1
C10C C 0.69254(10) -0.09591(8) 0.33315(8) 0.0473(3) Uani 0.75 1 d PD A 1
H10A H 0.7728 -0.0675 0.3353 0.057 Uiso 0.75 1 calc PR A 1
H10B H 0.6644 -0.1105 0.2702 0.057 Uiso 0.75 1 calc PR A 1
C11C C 0.69149(12) -0.19948(9) 0.36147(10) 0.0612(4) Uani 0.75 1 d PD A 1
H11A H 0.7203 -0.1848 0.4242 0.073 Uiso 0.75 1 calc PR A 1
H11B H 0.6111 -0.2274 0.3599 0.073 Uiso 0.75 1 calc PR A 1
C12C C 0.76386(13) -0.28262(10) 0.30221(12) 0.0741(5) Uani 0.75 1 d PD A 1
H12A H 0.7359 -0.2976 0.2399 0.089 Uiso 0.75 1 calc PR A 1
H12B H 0.7585 -0.3475 0.3226 0.089 Uiso 0.75 1 calc PR A 1
H12C H 0.8443 -0.2569 0.3056 0.089 Uiso 0.75 1 calc PR A 1
O2E O 0.4558(3) 0.1137(2) 0.44073(16) 0.0726(3) Uani 0.25 1 d PD A 2
C7E C 0.5209(2) 0.14490(18) 0.38946(19) 0.0448(3) Uani 0.25 1 d PD A 2
C8E C 0.6223(2) 0.07954(18) 0.3471(2) 0.0445(2) Uani 0.25 1 d PD A 2
H8E1 H 0.6934 0.1231 0.3671 0.053 Uiso 0.25 1 calc PR A 2
H8E2 H 0.6158 0.0687 0.2812 0.053 Uiso 0.25 1 calc PR A 2
C9E C 0.6400(3) -0.02882(19) 0.3642(2) 0.0461(3) Uani 0.25 1 d PD A 2
H9E1 H 0.6512 -0.0191 0.4297 0.055 Uiso 0.25 1 calc PR A 2
H9E2 H 0.5690 -0.0731 0.3459 0.055 Uiso 0.25 1 calc PR A 2
C10E C 0.7413(3) -0.08816(19) 0.3155(2) 0.0473(3) Uani 0.25 1 d PD A 2
H10C H 0.8090 -0.0387 0.3231 0.057 Uiso 0.25 1 calc PR A 2
H10D H 0.7225 -0.1119 0.2504 0.057 Uiso 0.25 1 calc PR A 2
C11E C 0.7742(3) -0.1849(2) 0.3480(3) 0.0612(4) Uani 0.25 1 d PD A 2
H11C H 0.8506 -0.2088 0.3241 0.073 Uiso 0.25 1 calc PR A 2
H11D H 0.7795 -0.1649 0.4145 0.073 Uiso 0.25 1 calc PR A 2
C12E C 0.6857(3) -0.2742(2) 0.3169(4) 0.0741(5) Uani 0.25 1 d PD A 2
H12D H 0.6084 -0.2474 0.3317 0.089 Uiso 0.25 1 calc PR A 2
H12E H 0.7000 -0.3298 0.3472 0.089 Uiso 0.25 1 calc PR A 2
H12F H 0.6912 -0.3034 0.2517 0.089 Uiso 0.25 1 calc PR A 2
O1 O 0.37161(14) 0.75076(10) 0.31344(9) 0.0647(4) Uani 0.50 1 d PD B 5
H1M H 0.3809 0.8141 0.3749 0.150 Uiso 0.50 1 d P C 5
C2 C 0.3837(2) 0.81482(15) 0.25476(13) 0.0677(6) Uani 0.50 1 d PD B 5
H2A H 0.3566 0.8856 0.2837 0.102 Uiso 0.50 1 calc PR B 5
H2B H 0.3381 0.7840 0.2000 0.102 Uiso 0.50 1 calc PR B 5
H2C H 0.4650 0.8200 0.2392 0.102 Uiso 0.50 1 calc PR B 5
O1A O 0.22385(5) 0.60042(4) 0.18049(4) 0.03992(14) Uani 1 1 d D . .
H1A H 0.3007(6) 0.5863(14) 0.1609(6) 0.050 Uiso 0.50 1 d PD . .
H77A H 0.2170(10) 0.6092(13) 0.2447(4) 0.050 Uiso 0.50 1 d PD . .
O2A O -0.17864(5) 0.27955(5) -0.00347(4) 0.05279(18) Uani 1 1 d . . .
C1A C 0.15215(6) 0.52156(5) 0.13025(5) 0.03196(16) Uani 1 1 d . . .
C2A C 0.18603(6) 0.46627(5) 0.04417(4) 0.03170(16) Uani 1 1 d . . .
C3A C 0.11074(6) 0.38871(5) -0.00647(5) 0.03306(17) Uani 1 1 d . . .
H99A H 0.1326 0.3503 -0.0650 0.040 Uiso 1 1 calc R . .
C4A C 0.00409(6) 0.36583(5) 0.02625(5) 0.03402(17) Uani 1 1 d . . .
C5A C -0.02688(6) 0.42238(5) 0.11244(5) 0.03456(17) Uani 1 1 d . . .
H5A H -0.0995 0.4073 0.1352 0.041 Uiso 1 1 calc R . .
C6A C 0.04561(6) 0.49998(5) 0.16566(5) 0.03282(16) Uani 1 1 d . . .
C7A C -0.07890(7) 0.28322(6) -0.02686(5) 0.04020(19) Uani 1 1 d . . .
C8A C -0.03652(8) 0.20177(7) -0.10684(6) 0.0518(3) Uani 1 1 d . . .
H8A1 H 0.0033 0.2375 -0.1480 0.062 Uiso 1 1 calc R . .
H8A2 H -0.1029 0.1597 -0.1398 0.062 Uiso 1 1 calc R . .
C9A C 0.04774(11) 0.12695(8) -0.07705(9) 0.0744(4) Uani 1 1 d . . .
H9A1 H 0.1238 0.1642 -0.0638 0.089 Uiso 1 1 calc R . .
H9A2 H 0.0193 0.1137 -0.0204 0.089 Uiso 1 1 calc R . .
C10A C 0.06392(9) 0.02418(8) -0.14226(8) 0.0649(3) Uani 1 1 d . . .
H50A H 0.0882 0.0376 -0.1999 0.078 Uiso 1 1 calc R . .
H50B H -0.0116 -0.0144 -0.1530 0.078 Uiso 1 1 calc R . .
C11A C 0.15026(12) -0.04743(9) -0.11635(9) 0.0798(4) Uani 1 1 d . . .
H51A H 0.2279 -0.0135 -0.1148 0.096 Uiso 1 1 calc R . .
H51B H 0.1331 -0.0519 -0.0545 0.096 Uiso 1 1 calc R . .
C12A C 0.15431(12) -0.15525(10) -0.17448(9) 0.0821(4) Uani 1 1 d . . .
H52A H 0.0835 -0.1949 -0.1675 0.099 Uiso 1 1 calc R . .
H52B H 0.2209 -0.1903 -0.1576 0.099 Uiso 1 1 calc R . .
H52C H 0.1613 -0.1527 -0.2373 0.099 Uiso 1 1 calc R . .
C13A C 0.01049(6) 0.55695(6) 0.26014(5) 0.03632(18) Uani 1 1 d . . .
H13A H -0.0744 0.5618 0.2619 0.044 Uiso 1 1 calc R . .
H13B H 0.0441 0.6299 0.2754 0.044 Uiso 1 1 calc R . .
O1B O 0.22664(5) 0.60333(4) 0.35458(4) 0.04160(15) Uani 1 1 d D . .
H77B H 0.3022(6) 0.5912(10) 0.3697(6) 0.050 Uiso 0.50 1 d PD . .
H1B H 0.2197(10) 0.6173(9) 0.2964(5) 0.050 Uiso 0.50 1 d PD . .
C1B C 0.15813(6) 0.52431(5) 0.37257(5) 0.03236(17) Uani 1 1 d . A .
C2B C 0.04912(6) 0.50190(5) 0.33053(4) 0.03213(17) Uani 1 1 d . . .
C3B C -0.02135(6) 0.42576(5) 0.35271(5) 0.03309(17) Uani 1 1 d . A .
H99B H -0.0954 0.4101 0.3253 0.040 Uiso 1 1 calc R . .
C4B C 0.01368(6) 0.37140(5) 0.41436(4) 0.03285(17) Uani 1 1 d D . .
C5B C 0.12319(6) 0.39386(6) 0.45330(4) 0.03331(17) Uani 1 1 d . A .
H5B H 0.1482 0.3560 0.4943 0.040 Uiso 1 1 calc R . .
C6B C 0.19661(6) 0.47026(6) 0.43362(4) 0.03233(17) Uani 1 1 d . . .
C13B C 0.31577(6) 0.49294(6) 0.47701(5) 0.03567(18) Uani 1 1 d . A .
H13C H 0.3129 0.4807 0.5377 0.043 Uiso 1 1 calc R . .
H13D H 0.3375 0.5684 0.4842 0.043 Uiso 1 1 calc R . .
O1C O 0.44829(5) 0.55122(4) 0.33880(4) 0.03859(14) Uani 1 1 d D . .
H77C H 0.3734(6) 0.5742(13) 0.3589(6) 0.050 Uiso 0.50 1 d PD . .
H1C H 0.4593(10) 0.5510(12) 0.2772(4) 0.050 Uiso 0.50 1 d PD . .
C1C C 0.46755(6) 0.45401(5) 0.35342(4) 0.03049(16) Uani 1 1 d . A .
C2C C 0.40793(6) 0.42448(6) 0.42257(5) 0.03376(17) Uani 1 1 d . . .
C3C C 0.43538(7) 0.33041(6) 0.44048(5) 0.0425(2) Uani 1 1 d . A .
H99C H 0.3971 0.3096 0.4878 0.051 Uiso 1 1 calc R . .
C4C C 0.51753(7) 0.26484(6) 0.39123(5) 0.0437(2) Uani 1 1 d D . .
C5C C 0.57226(6) 0.29454(5) 0.32071(5) 0.03458(17) Uani 1 1 d . A .
H5C H 0.6265 0.2491 0.2856 0.041 Uiso 1 1 calc R . .
C6C C 0.54884(5) 0.38930(5) 0.30097(4) 0.02939(16) Uani 1 1 d . . .
C13C C 0.60976(6) 0.41940(5) 0.22297(4) 0.03093(16) Uani 1 1 d . A .
H13E H 0.6231 0.4971 0.2386 0.037 Uiso 1 1 calc R . .
H13F H 0.6858 0.3863 0.2144 0.037 Uiso 1 1 calc R . .
O1D O 0.44817(4) 0.55073(4) 0.16560(3) 0.03707(13) Uani 1 1 d D . .
H77D H 0.4743(8) 0.5578(11) 0.2260(5) 0.050 Uiso 0.50 1 d PD . .
H1D H 0.3746(6) 0.5793(10) 0.1618(8) 0.050 Uiso 0.50 1 d PD . .
O2D O 0.42307(6) 0.10427(5) -0.11829(5) 0.0619(2) Uani 1 1 d . . .
C1D C 0.46066(5) 0.44991(5) 0.11085(4) 0.02936(15) Uani 1 1 d . A .
C2D C 0.54148(5) 0.38501(5) 0.13532(4) 0.02836(15) Uani 1 1 d . . .
C3D C 0.55588(6) 0.28524(5) 0.07711(4) 0.03090(16) Uani 1 1 d . A .
H99D H 0.6122 0.2409 0.0913 0.037 Uiso 1 1 calc R . .
C4D C 0.49018(6) 0.24887(5) -0.00098(5) 0.03315(17) Uani 1 1 d . . .
C5D C 0.40954(6) 0.31569(5) -0.02235(5) 0.03410(17) Uani 1 1 d . A .
H5D H 0.3641 0.2912 -0.0755 0.041 Uiso 1 1 calc R . .
C6D C 0.39410(6) 0.41674(5) 0.03196(4) 0.03120(16) Uani 1 1 d . . .
C7D C 0.49994(7) 0.14036(6) -0.06285(5) 0.0399(2) Uani 1 1 d . A .
C8D C 0.60338(7) 0.07674(6) -0.05530(5) 0.03800(19) Uani 1 1 d . . .
H8D1 H 0.6032 0.0610 0.0041 0.046 Uiso 1 1 calc R A .
H8D2 H 0.6742 0.1196 -0.0587 0.046 Uiso 1 1 calc R . .
C9D C 0.60605(7) -0.02665(6) -0.12861(5) 0.0419(2) Uani 1 1 d . A .
H9D1 H 0.5340 -0.0683 -0.1262 0.050 Uiso 1 1 calc R . .
H9D2 H 0.6080 -0.0105 -0.1879 0.050 Uiso 1 1 calc R . .
C10D C 0.70740(7) -0.09353(6) -0.12125(6) 0.0431(2) Uani 1 1 d . . .
H10G H 0.7067 -0.1087 -0.0616 0.052 Uiso 1 1 calc R A .
H10H H 0.7796 -0.0530 -0.1254 0.052 Uiso 1 1 calc R . .
C11D C 0.70602(8) -0.19753(7) -0.19413(7) 0.0530(3) Uani 1 1 d . A .
H11G H 0.6344 -0.2383 -0.1887 0.064 Uiso 1 1 calc R . .
H11H H 0.7038 -0.1818 -0.2535 0.064 Uiso 1 1 calc R . .
C12D C 0.80574(10) -0.26454(8) -0.19125(8) 0.0669(3) Uani 1 1 d . . .
H12J H 0.8767 -0.2277 -0.2023 0.080 Uiso 1 1 calc R A .
H12K H 0.7958 -0.3316 -0.2376 0.080 Uiso 1 1 calc R . .
H12L H 0.8106 -0.2786 -0.1319 0.080 Uiso 1 1 calc R . .
C13D C 0.30346(6) 0.48626(5) 0.00745(4) 0.03321(16) Uani 1 1 d . A .
H13G H 0.3273 0.5616 0.0320 0.040 Uiso 1 1 calc R . .
H13H H 0.2980 0.4719 -0.0588 0.040 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'
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
O2B C7B C4B 121.39(11) . . ?
O2B C7B C8B 120.14(11) . . ?
C4B C7B C8B 117.92(9) . . ?
C7B C8B C9B 113.70(10) . . ?
C8B C9B C10B 114.85(11) . . ?
C11B C10B C9B 113.84(12) . . ?
C12B C11B C10B 114.95(15) . . ?
O2F C7F C4B 118.02(19) . . ?
O2F C7F C8F 120.81(19) . . ?
C4B C7F C8F 120.27(16) . . ?
C7F C8F C9F 113.56(19) . . ?
C8F C9F C10F 110.3(2) . . ?
C9F C10F C11F 112.5(2) . . ?
C12F C11F C10F 109.7(2) . . ?
O2C C7C C4C 122.08(9) . . ?
O2C C7C C8C 121.08(10) . . ?
C4C C7C C8C 116.84(9) . . ?
C7C C8C C9C 111.70(9) . . ?
C10C C9C C8C 111.77(10) . . ?
C9C C10C C11C 112.61(10) . . ?
C12C C11C C10C 113.08(12) . . ?
O2E C7E C8E 120.8(3) . . ?
O2E C7E C4C 117.0(2) . . ?
C8E C7E C4C 120.0(2) . . ?
C7E C8E C9E 119.8(3) . . ?
C10E C9E C8E 114.9(3) . . ?
C9E C10E C11E 114.4(3) . . ?
C12E C11E C10E 110.7(3) . . ?
O1A C1A C2A 119.08(6) . . ?
O1A C1A C6A 119.25(6) . . ?
C2A C1A C6A 121.66(6) . . ?
C3A C2A C1A 118.11(6) . . ?
C3A C2A C13D 120.18(6) . . ?
C1A C2A C13D 121.66(6) . . ?
C2A C3A C4A 121.74(6) . . ?
C3A C4A C5A 118.64(6) . . ?
C3A C4A C7A 122.93(6) . . ?
C5A C4A C7A 118.43(6) . . ?
C6A C5A C4A 121.70(6) . . ?
C5A C6A C1A 118.14(6) . . ?
C5A C6A C13A 120.05(6) . . ?
C1A C6A C13A 121.79(6) . . ?
O2A C7A C4A 120.46(7) . . ?
O2A C7A C8A 120.31(7) . . ?
C4A C7A C8A 119.17(7) . . ?
C7A C8A C9A 110.71(8) . . ?
C10A C9A C8A 115.78(10) . . ?
C9A C10A C11A 116.50(10) . . ?
C12A C11A C10A 116.54(11) . . ?
C6A C13A C2B 112.93(6) . . ?
O1B C1B C6B 119.48(6) . . ?
O1B C1B C2B 118.77(7) . . ?
C6B C1B C2B 121.73(7) . . ?
C3B C2B C1B 118.15(7) . . ?
C3B C2B C13A 120.46(6) . . ?
C1B C2B C13A 121.36(6) . . ?
C2B C3B C4B 121.60(6) . . ?
C5B C4B C3B 118.79(7) . . ?
C5B C4B C7B 123.45(8) . . ?
C3B C4B C7B 117.74(7) . . ?
C5B C4B C7F 121.19(10) . . ?
C3B C4B C7F 120.02(10) . . ?
C7B C4B C7F 2.68(10) . . ?
C6B C5B C4B 121.64(7) . . ?
C5B C6B C1B 118.06(6) . . ?
C5B C6B C13B 120.48(7) . . ?
C1B C6B C13B 121.45(7) . . ?
C6B C13B C2C 113.01(5) . . ?
O1C C1C C6C 118.99(6) . . ?
O1C C1C C2C 118.83(6) . . ?
C6C C1C C2C 122.14(7) . . ?
C3C C2C C1C 117.68(6) . . ?
C3C C2C C13B 120.27(7) . . ?
C1C C2C C13B 122.05(7) . . ?
C2C C3C C4C 121.97(8) . . ?
C3C C4C C5C 118.97(7) . . ?
C3C C4C C7C 117.54(8) . . ?
C5C C4C C7C 122.95(7) . . ?
C3C C4C C7E 121.46(12) . . ?
C5C C4C C7E 116.33(11) . . ?
C7C C4C C7E 25.70(11) . . ?
C6C C5C C4C 121.18(6) . . ?
C5C C6C C1C 118.00(6) . . ?
C5C C6C C13C 119.97(6) . . ?
C1C C6C C13C 122.03(6) . . ?
C2D C13C C6C 112.85(5) . . ?
O1D C1D C6D 119.08(6) . . ?
O1D C1D C2D 118.71(6) . . ?
C6D C1D C2D 122.20(6) . . ?
C3D C2D C1D 117.63(6) . . ?
C3D C2D C13C 120.30(6) . . ?
C1D C2D C13C 122.05(5) . . ?
C4D C3D C2D 121.83(6) . . ?
C3D C4D C5D 118.67(6) . . ?
C3D C4D C7D 123.14(7) . . ?
C5D C4D C7D 118.19(6) . . ?
C6D C5D C4D 121.78(6) . . ?
C5D C6D C1D 117.85(6) . . ?
C5D C6D C13D 120.20(6) . . ?
C1D C6D C13D 121.90(5) . . ?
O2D C7D C4D 119.61(7) . . ?
O2D C7D C8D 121.01(7) . . ?
C4D C7D C8D 119.38(6) . . ?
C7D C8D C9D 112.78(6) . . ?
C10D C9D C8D 113.92(7) . . ?
C9D C10D C11D 112.64(7) . . ?
C12D C11D C10D 114.60(8) . . ?
C2A C13D C6D 111.66(6) . . ?
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
O2B C7B 1.2329(14) . ?
C7B C4B 1.4839(14) . ?
C7B C8B 1.5096(18) . ?
C8B C9B 1.5163(18) . ?
C9B C10B 1.519(2) . ?
C10B C11B 1.507(2) . ?
C11B C12B 1.482(3) . ?
O2F C7F 1.215(2) . ?
C7F C4B 1.523(2) . ?
C7F C8F 1.526(3) . ?
C8F C9F 1.530(3) . ?
C9F C10F 1.532(3) . ?
C10F C11F 1.536(4) . ?
C11F C12F 1.490(4) . ?
O2C C7C 1.2247(14) . ?
C7C C4C 1.4965(14) . ?
C7C C8C 1.5024(14) . ?
C8C C9C 1.5208(16) . ?
C9C C10C 1.5185(15) . ?
C10C C11C 1.5297(17) . ?
C11C C12C 1.5063(18) . ?
O2E C7E 1.232(4) . ?
C7E C8E 1.524(4) . ?
C7E C4C 1.566(3) . ?
C8E C9E 1.530(4) . ?
C9E C10E 1.520(4) . ?
C10E C11E 1.537(4) . ?
C11E C12E 1.512(4) . ?
O1 C2 1.390(3) . ?
O1A C1A 1.3724(8) . ?
O2A C7A 1.2178(10) . ?
C1A C2A 1.3991(9) . ?
C1A C6A 1.4045(10) . ?
C2A C3A 1.3896(9) . ?
C2A C13D 1.5199(10) . ?
C3A C4A 1.3925(10) . ?
C4A C5A 1.3954(9) . ?
C4A C7A 1.4954(10) . ?
C5A C6A 1.3858(9) . ?
C6A C13A 1.5157(9) . ?
C7A C8A 1.4995(11) . ?
C8A C9A 1.5563(16) . ?
C9A C10A 1.4720(14) . ?
C10A C11A 1.5157(18) . ?
C11A C12A 1.4635(16) . ?
C13A C2B 1.5244(11) . ?
O1B C1B 1.3718(9) . ?
C1B C6B 1.3970(11) . ?
C1B C2B 1.4074(9) . ?
C2B C3B 1.3824(10) . ?
C3B C4B 1.3944(11) . ?
C4B C5B 1.3942(10) . ?
C5B C6B 1.3885(10) . ?
C6B C13B 1.5216(10) . ?
C13B C2C 1.5254(10) . ?
O1C C1C 1.3747(9) . ?
C1C C6C 1.4001(9) . ?
C1C C2C 1.4031(10) . ?
C2C C3C 1.3779(12) . ?
C3C C4C 1.3927(11) . ?
C4C C5C 1.3952(12) . ?
C5C C6C 1.3877(10) . ?
C6C C13C 1.5286(10) . ?
C13C C2D 1.5192(9) . ?
O1D C1D 1.3809(7) . ?
O2D C7D 1.2279(10) . ?
C1D C6D 1.4001(9) . ?
C1D C2D 1.4006(10) . ?
C2D C3D 1.3936(8) . ?
C3D C4D 1.3886(9) . ?
C4D C5D 1.3972(10) . ?
C4D C7D 1.4980(10) . ?
C5D C6D 1.3861(9) . ?
C6D C13D 1.5224(10) . ?
C7D C8D 1.5048(11) . ?
C8D C9D 1.5211(10) . ?
C9D C10D 1.5106(12) . ?
C10D C11D 1.5217(11) . ?
C11D C12D 1.4826(15) . ?
