#------------------------------------------------------------------------------
#$Date: 2024-08-06 04:49:24 +0300 (Tue, 06 Aug 2024) $
#$Revision: 293964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572291.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_1572291
loop_
_publ_author_name
'Iwanek (nee Wilczkowska), Ewa M.'
'Gliński, Marek'
_publ_section_title
;
 Study of the Influence of the Change from Methyl to Isopropyl
 Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group
 Symmetry of the 0-D Hydrogen-Bonded Moiety
;
_journal_issue                   7
_journal_name_full               Crystals
_journal_page_first              642
_journal_paper_doi               10.3390/cryst14070642
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C11 H16 O'
_chemical_formula_weight         164.240
_chemical_melting_point          71.500
_chemical_name_systematic
;
1-(2,4,6-trimethylphenyl)-1-ethanol


;
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_date             2024-07-04
_audit_creation_method           SHELXL-97
_audit_update_record             2024-07-04
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            18
_cell_length_a                   24.1786(5)
_cell_length_b                   24.1786(5)
_cell_length_c                   8.9518(2)
_cell_volume                     4532.14(17)
_refine_ls_R_factor_all          0.095
_cod_data_source_file            TMA_0407.cif
_cod_data_source_block           ak1
_cod_original_cell_volume        4532.1(2)
_cod_original_sg_symbol_Hall     -P_3
_cod_database_code               1572291
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
O1 O 0.2399(1) 0.6687(1) 0.7173(2) 0.820(3) 6 g ? d Uani 0.0311(4)
H81 H 0.2355 0.6424 0.6539 0.820(3) 6 g ? calc Uiso 0.04700
C7 C 0.1800(1) 0.6661(1) 0.7411(2) 0.820(3) 6 g ? d Uani 0.0256(4)
H7 H 0.1670 0.6773 0.6474 0.820(3) 6 g ? calc Uiso 0.03100
C8 C 0.1882(2) 0.7148(1) 0.8591(7) 0.820(3) 6 g ? d Uani 0.0304(11)
H8A H 0.1969 0.7021 0.9539 0.820(3) 6 g ? calc Uiso 0.04600
H8B H 0.1498 0.7170 0.8660 0.820(3) 6 g ? calc Uiso 0.04600
H8C H 0.2232 0.7559 0.8320 0.820(3) 6 g ? calc Uiso 0.04600
O1A O 0.2243(2) 0.6699(3) 0.6462(7) 0.180 6 g ? d Uani 0.0311(4)
H81A H 0.2427 0.6498 0.6307 0.180(3) 6 g ? calc Uiso 0.04700
C7A C 0.1998(5) 0.6582(4) 0.7961(7) 0.180 6 g ? d Uani 0.0256(4)
H7A H 0.2267 0.6497 0.8635 0.180(3) 6 g ? calc Uiso 0.03100
C8A C 0.1955(6) 0.7158(4) 0.846(4) 0.180(3) 6 g ? d Uani 0.059(10)
H8D H 0.1761 0.7078 0.9435 0.180(3) 6 g ? calc Uiso 0.08800
H8E H 0.1700 0.7236 0.7766 0.180(3) 6 g ? calc Uiso 0.08800
H8F H 0.2375 0.7526 0.8508 0.180(3) 6 g ? calc Uiso 0.08800
C1 C 0.1289(1) 0.5978(1) 0.7847(2) 1.000 6 g ? d Uani 0.0333(4)
C2 C 0.1370(1) 0.5597(1) 0.8918(2) 1.000 6 g ? d Uani 0.0354(4)
C3 C 0.0856(1) 0.4983(1) 0.9217(2) 1.000 6 g ? d Uani 0.0336(4)
H3 H 0.0906 0.4732 0.9934 1.000 6 g ? calc Uiso 0.04000
C4 C 0.0279(1) 0.4740(1) 0.8475(2) 1.000 6 g ? d Uani 0.0298(4)
C5 C 0.0217(1) 0.5127(1) 0.7429(2) 1.000 6 g ? d Uani 0.0303(4)
H5 H -0.0168 0.4971 0.6919 1.000 6 g ? calc Uiso 0.03600
C6 C 0.0709(1) 0.5741(1) 0.7114(2) 1.000 6 g ? d Uani 0.0320(4)
C9 C 0.1984(1) 0.5811(1) 0.9748(3) 1.000 6 g ? d Uani 0.0519(6)
H9A H 0.2307 0.5847 0.9064 1.000 6 g ? calc Uiso 0.07800
H9B H 0.1920 0.5503 1.0507 1.000 6 g ? calc Uiso 0.07800
H9C H 0.2120 0.6218 1.0204 1.000 6 g ? calc Uiso 0.07800
C10 C -0.0264(1) 0.4076(1) 0.8793(2) 1.000 6 g ? d Uani 0.0415(5)
H10A H -0.0621 0.3988 0.8167 1.000 6 g ? calc Uiso 0.06200
H10B H -0.0387 0.4046 0.9823 1.000 6 g ? calc Uiso 0.06200
H10C H -0.0130 0.3770 0.8593 1.000 6 g ? calc Uiso 0.06200
C11 C 0.0575(1) 0.6121(1) 0.5946(2) 1.000 6 g ? d Uani 0.0447(5)
H11A H 0.0620 0.6502 0.6395 1.000 6 g ? calc Uiso 0.06700
H11B H 0.0149 0.5866 0.5571 1.000 6 g ? calc Uiso 0.06700
H11C H 0.0874 0.6235 0.5137 1.000 6 g ? calc Uiso 0.06700
O2 O 0.2365(1) 0.5707(1) 0.5588(2) 0.820(3) 6 g ? d Uani 0.0272(4)
H82 H 0.2585 0.5670 0.6233 0.820(3) 6 g ? calc Uiso 0.04100
C27 C 0.1793(1) 0.5105(1) 0.5370(2) 0.820(3) 6 g ? d Uani 0.0217(4)
H27 H 0.1547 0.4984 0.6302 0.820(3) 6 g ? calc Uiso 0.02600
C28 C 0.1404(2) 0.5196(2) 0.4165(9) 0.820(3) 6 g ? d Uani 0.0354(4)
H28A H 0.1329 0.5536 0.4447 0.820(3) 6 g ? calc Uiso 0.05300
H28B H 0.1003 0.4808 0.4047 0.820(3) 6 g ? calc Uiso 0.05300
H28C H 0.1635 0.5301 0.3238 0.820(3) 6 g ? calc Uiso 0.05300
O2A O 0.2231(4) 0.5591(2) 0.6192(7) 0.180 6 g ? d Uani 0.0272(4)
H82A H 0.2617 0.5747 0.6312 0.180(3) 6 g ? calc Uiso 0.04100
C27A C 0.2059(4) 0.5313(4) 0.4731(7) 0.180 6 g ? d Uani 0.0217(4)
H27A H 0.2399 0.5558 0.4007 0.180(3) 6 g ? calc Uiso 0.02600
C28A C 0.1422(9) 0.5215(6) 0.418(4) 0.180 6 g ? d Uani 0.0354(4)
H28D H 0.1409 0.5603 0.4313 0.180(3) 6 g ? calc Uiso 0.05300
H28E H 0.1082 0.4878 0.4742 0.180(3) 6 g ? calc Uiso 0.05300
H28F H 0.1372 0.5103 0.3142 0.180(3) 6 g ? calc Uiso 0.05300
C21 C 0.1959(1) 0.4589(1) 0.4976(2) 1.000 6 g ? d Uani 0.0299(4)
C22 C 0.2418(1) 0.4663(1) 0.3901(2) 1.000 6 g ? d Uani 0.0310(4)
C23 C 0.2519(1) 0.4148(1) 0.3624(2) 1.000 6 g ? d Uani 0.0299(4)
H23 H 0.2815 0.4193 0.2900 1.000 6 g ? calc Uiso 0.03600
C24 C 0.2194(1) 0.3579(1) 0.4393(2) 1.000 6 g ? d Uani 0.0304(4)
C25 C 0.1744(1) 0.3516(1) 0.5438(2) 1.000 6 g ? d Uani 0.0321(4)
H25 H 0.1523 0.3136 0.5968 1.000 6 g ? calc Uiso 0.03900
C26 C 0.1613(1) 0.4004(1) 0.5720(2) 1.000 6 g ? d Uani 0.0320(4)
C29 C 0.2821(1) 0.5275(1) 0.3060(2) 1.000 6 g ? d Uani 0.0440(5)
H29A H 0.3136 0.5586 0.3719 1.000 6 g ? calc Uiso 0.06600
H29B H 0.2555 0.5432 0.2678 1.000 6 g ? calc Uiso 0.06600
H29C H 0.3031 0.5196 0.2245 1.000 6 g ? calc Uiso 0.06600
C30 C 0.2331(1) 0.3041(1) 0.4125(3) 1.000 6 g ? d Uani 0.0442(5)
H30A H 0.2623 0.3054 0.4871 1.000 6 g ? calc Uiso 0.06600
H30B H 0.2518 0.3088 0.3153 1.000 6 g ? calc Uiso 0.06600
H30C H 0.1940 0.2639 0.4180 1.000 6 g ? calc Uiso 0.06600
C31 C 0.1087(1) 0.3868(1) 0.6848(2) 1.000 6 g ? d Uani 0.0434(5)
H31A H 0.1266 0.4149 0.7689 1.000 6 g ? calc Uiso 0.06500
H31B H 0.0896 0.3433 0.7179 1.000 6 g ? calc Uiso 0.06500
H31C H 0.0767 0.3936 0.6386 1.000 6 g ? calc Uiso 0.06500
O3 O 0.0469(1) 0.1106(1) 0.9238(2) 0.820(3) 6 g ? d Uani 0.0299(4)
H83 H 0.0680 0.1047 0.9870 0.820(3) 6 g ? calc Uiso 0.04500
C47 C 0.0757(1) 0.1777(1) 0.8940(2) 0.820(3) 6 g ? d Uani 0.0218(4)
H47 H 0.0743 0.1994 0.9852 0.820(3) 6 g ? calc Uiso 0.02600
C48 C 0.0361(1) 0.1863(2) 0.7742(9) 0.820(3) 6 g ? d Uani 0.0336(6)
H48A H 0.0374 0.1654 0.6841 0.820(3) 6 g ? calc Uiso 0.05000
H48B H 0.0532 0.2310 0.7551 0.820(3) 6 g ? calc Uiso 0.05000
H48C H -0.0073 0.1679 0.8076 0.820(3) 6 g ? calc Uiso 0.05000
O3A O 0.0511(2) 0.1259(3) 0.9798(8) 0.180 6 g ? d Uani 0.0299(4)
H83A H 0.0577 0.0958 0.9864 0.180(3) 6 g ? calc Uiso 0.04500
C47A C 0.0721(4) 0.1558(5) 0.8365(7) 0.180 6 g ? d Uani 0.0218(4)
H47A H 0.0657 0.1229 0.7635 0.180(3) 6 g ? calc Uiso 0.02600
C48A C 0.0363(4) 0.1887(10) 0.783(5) 0.180 6 g ? d Uani 0.0336(6)
H48D H 0.0430 0.1968 0.6777 0.180(3) 6 g ? calc Uiso 0.05000
H48E H 0.0517 0.2285 0.8352 0.180(3) 6 g ? calc Uiso 0.05000
H48F H -0.0085 0.1618 0.8024 0.180(3) 6 g ? calc Uiso 0.05000
C41 C 0.1456(1) 0.2045(1) 0.8480(2) 1.000 6 g ? d Uani 0.0301(4)
C42 C 0.1675(1) 0.1735(1) 0.7515(2) 1.000 6 g ? d Uani 0.0325(4)
C43 C 0.2333(1) 0.2005(1) 0.7259(2) 1.000 6 g ? d Uani 0.0321(4)
H43 H 0.2475 0.1800 0.6619 1.000 6 g ? calc Uiso 0.03900
C44 C 0.2775(1) 0.2571(1) 0.7936(2) 1.000 6 g ? d Uani 0.0312(4)
C45 C 0.2547(1) 0.2877(1) 0.8840(2) 1.000 6 g ? d Uani 0.0317(4)
H45 H 0.2837 0.3263 0.9279 1.000 6 g ? calc Uiso 0.03800
C46 C 0.1896(1) 0.2627(1) 0.9119(2) 1.000 6 g ? d Uani 0.0305(4)
C49 C 0.1701(1) 0.3008(1) 1.0118(2) 1.000 6 g ? d Uani 0.0400(5)
H49A H 0.1419 0.3107 0.9581 1.000 6 g ? calc Uiso 0.06000
H49B H 0.2075 0.3397 1.0417 1.000 6 g ? calc Uiso 0.06000
H49C H 0.1488 0.2761 1.0988 1.000 6 g ? calc Uiso 0.06000
C50 C 0.3483(1) 0.2843(1) 0.7697(3) 1.000 6 g ? d Uani 0.0448(5)
H50A H 0.3714 0.3246 0.8202 1.000 6 g ? calc Uiso 0.06700
H50B H 0.3576 0.2903 0.6648 1.000 6 g ? calc Uiso 0.06700
H50C H 0.3608 0.2552 0.8089 1.000 6 g ? calc Uiso 0.06700
C51 C 0.1235(1) 0.1112(1) 0.6735(2) 1.000 6 g ? d Uani 0.0426(5)
H51A H 0.1468 0.1035 0.5973 1.000 6 g ? calc Uiso 0.06400
H51B H 0.0887 0.1136 0.6288 1.000 6 g ? calc Uiso 0.06400
H51C H 0.1072 0.0770 0.7448 1.000 6 g ? calc Uiso 0.06400
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? 1.200
H ? 1.200
C ? 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O1 H81 . . . 109.50 no
O1 C7 C8 . . . 109.4(2) no
O1 C7 C1 . . . 109.65(14) no
C8 C7 C1 . . . 112.2(2) no
O1 C7 H7 . . . 108.50 no
C8 C7 H7 . . . 108.50 no
C1 C7 H7 . . . 108.50 no
C7A O1A H81A . . . 109.50 no
O1A C7A C8A . . . 107.9(14) no
O1A C7A C1 . . . 105.5(5) no
C8A C7A C1 . . . 108.7(5) no
O1A C7A H7A . . . 111.50 no
C8A C7A H7A . . . 111.50 no
C1 C7A H7A . . . 111.50 no
C7A C8A H8D . . . 109.50 no
C7A C8A H8E . . . 109.50 no
H8D C8A H8E . . . 109.50 no
C7A C8A H8F . . . 109.50 no
H8D C8A H8F . . . 109.50 no
H8E C8A H8F . . . 109.50 no
C6 C1 C2 . . . 119.73(15) no
C6 C1 C7 . . . 115.24(17) no
C2 C1 C7 . . . 125.03(17) no
C6 C1 C7A . . . 143.6(4) no
C2 C1 C7A . . . 96.7(4) no
C7 C1 C7A . . . 28.4(3) no
C3 C2 C1 . . . 118.75(17) no
C3 C2 C9 . . . 117.9(2) no
C1 C2 C9 . . . 123.32(19) no
C4 C3 C2 . . . 121.91(18) no
C4 C3 H3 . . . 119.00 no
C2 C3 H3 . . . 119.00 no
C3 C4 C5 . . . 117.73(16) no
C3 C4 C10 . . . 121.25(18) no
C5 C4 C10 . . . 121.02(18) no
C4 C5 C6 . . . 122.30(18) no
C4 C5 H5 . . . 118.90 no
C6 C5 H5 . . . 118.90 no
C1 C6 C5 . . . 119.58(17) no
C1 C6 C11 . . . 123.34(17) no
C5 C6 C11 . . . 117.08(18) no
C2 C9 H9A . . . 109.50 no
C2 C9 H9B . . . 109.50 no
H9A C9 H9B . . . 109.50 no
C2 C9 H9C . . . 109.50 no
H9A C9 H9C . . . 109.50 no
H9B C9 H9C . . . 109.50 no
C4 C10 H10A . . . 109.50 no
C4 C10 H10B . . . 109.50 no
H10A C10 H10B . . . 109.50 no
C4 C10 H10C . . . 109.50 no
H10A C10 H10C . . . 109.50 no
H10B C10 H10C . . . 109.50 no
C6 C11 H11A . . . 109.50 no
C6 C11 H11B . . . 109.50 no
H11A C11 H11B . . . 109.50 no
C6 C11 H11C . . . 109.50 no
H11A C11 H11C . . . 109.50 no
H11B C11 H11C . . . 109.50 no
C27 O2 H82 . . . 109.50 no
O2 C27 C28 . . . 107.5(2) no
O2 C27 C21 . . . 110.27(13) no
C28 C27 C21 . . . 112.8(2) no
O2 C27 H27 . . . 108.70 no
C28 C27 H27 . . . 108.70 no
C21 C27 H27 . . . 108.70 no
C27A O2A H82A . . . 109.50 no
O2A C27A C28A . . . 113.8(16) no
O2A C27A C21 . . . 103.2(5) no
C28A C27A C21 . . . 106.1(5) no
O2A C27A H27A . . . 111.10 no
C28A C27A H27A . . . 111.10 no
C21 C27A H27A . . . 111.10 no
C27A C28A H28D . . . 109.50 no
C27A C28A H28E . . . 109.50 no
H28D C28A H28E . . . 109.50 no
C27A C28A H28F . . . 109.50 no
H28D C28A H28F . . . 109.50 no
H28E C28A H28F . . . 109.50 no
C26 C21 C22 . . . 119.20(14) no
C26 C21 C27 . . . 116.45(16) no
C22 C21 C27 . . . 124.33(16) no
C26 C21 C27A . . . 145.8(3) no
C22 C21 C27A . . . 94.9(3) no
C27 C21 C27A . . . 29.4(3) no
C23 C22 C21 . . . 118.82(17) no
C23 C22 C29 . . . 117.84(18) no
C21 C22 C29 . . . 123.32(17) no
C24 C23 C22 . . . 122.10(17) no
C24 C23 H23 . . . 118.90 no
C22 C23 H23 . . . 118.90 no
C23 C24 C25 . . . 118.01(16) no
C23 C24 C30 . . . 121.26(18) no
C25 C24 C30 . . . 120.73(18) no
C24 C25 C26 . . . 122.04(18) no
C24 C25 H25 . . . 119.00 no
C26 C25 H25 . . . 119.00 no
C25 C26 C21 . . . 119.76(17) no
C25 C26 C31 . . . 117.16(18) no
C21 C26 C31 . . . 123.07(16) no
C22 C29 H29A . . . 109.50 no
C22 C29 H29B . . . 109.50 no
H29A C29 H29B . . . 109.50 no
C22 C29 H29C . . . 109.50 no
H29A C29 H29C . . . 109.50 no
H29B C29 H29C . . . 109.50 no
C24 C30 H30A . . . 109.50 no
C24 C30 H30B . . . 109.50 no
H30A C30 H30B . . . 109.50 no
C24 C30 H30C . . . 109.50 no
H30A C30 H30C . . . 109.50 no
H30B C30 H30C . . . 109.50 no
C26 C31 H31A . . . 109.50 no
C26 C31 H31B . . . 109.50 no
H31A C31 H31B . . . 109.50 no
C26 C31 H31C . . . 109.50 no
H31A C31 H31C . . . 109.50 no
H31B C31 H31C . . . 109.50 no
C47 O3 H83 . . . 109.50 no
O3 C47 C48 . . . 107.7(2) no
O3 C47 C41 . . . 109.62(14) no
C48 C47 C41 . . . 112.9(2) no
O3 C47 H47 . . . 108.90 no
C48 C47 H47 . . . 108.90 no
C41 C47 H47 . . . 108.90 no
C47A O3A H83A . . . 109.50 no
O3A C47A C48A . . . 113.3(16) no
O3A C47A C41 . . . 107.6(5) no
C48A C47A C41 . . . 110.8(5) no
O3A C47A H47A . . . 108.30 no
C48A C47A H47A . . . 108.30 no
C41 C47A H47A . . . 108.30 no
C47A C48A H48D . . . 109.50 no
C47A C48A H48E . . . 109.50 no
H48D C48A H48E . . . 109.50 no
C47A C48A H48F . . . 109.50 no
H48D C48A H48F . . . 109.50 no
H48E C48A H48F . . . 109.50 no
C46 C41 C42 . . . 119.24(14) no
C46 C41 C47 . . . 116.11(16) no
C42 C41 C47 . . . 124.62(16) no
C46 C41 C47A . . . 142.3(4) no
C42 C41 C47A . . . 98.4(4) no
C47 C41 C47A . . . 26.5(3) no
C43 C42 C41 . . . 119.50(17) no
C43 C42 C51 . . . 117.19(18) no
C41 C42 C51 . . . 123.31(17) no
C44 C43 C42 . . . 121.61(18) no
C44 C43 H43 . . . 119.20 no
C42 C43 H43 . . . 119.20 no
C43 C44 C45 . . . 117.76(16) no
C43 C44 C50 . . . 121.03(18) no
C45 C44 C50 . . . 121.21(18) no
C44 C45 C46 . . . 122.50(18) no
C44 C45 H45 . . . 118.70 no
C46 C45 H45 . . . 118.70 no
C41 C46 C45 . . . 119.31(17) no
C41 C46 C49 . . . 122.90(16) no
C45 C46 C49 . . . 117.79(18) no
C46 C49 H49A . . . 109.50 no
C46 C49 H49B . . . 109.50 no
H49A C49 H49B . . . 109.50 no
C46 C49 H49C . . . 109.50 no
H49A C49 H49C . . . 109.50 no
H49B C49 H49C . . . 109.50 no
C44 C50 H50A . . . 109.50 no
C44 C50 H50B . . . 109.50 no
H50A C50 H50B . . . 109.50 no
C44 C50 H50C . . . 109.50 no
H50A C50 H50C . . . 109.50 no
H50B C50 H50C . . . 109.50 no
C42 C51 H51A . . . 109.50 no
C42 C51 H51B . . . 109.50 no
H51A C51 H51B . . . 109.50 no
C42 C51 H51C . . . 109.50 no
H51A C51 H51C . . . 109.50 no
H51B C51 H51C . . . 109.50 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . . 1.4323(17) no
O1 H81 . . 0.8200 no
C7 C8 . . 1.518(3) no
C7 C1 . . 1.540(2) no
C7 H7 . . 0.9800 no
C8 H8A . . 0.9600 no
C8 H8B . . 0.9600 no
C8 H8C . . 0.9600 no
O1A C7A . . 1.436(2) no
O1A H81A . . 0.8200 no
C7A C8A . . 1.518(3) no
C7A C1 . . 1.607(10) no
C7A H7A . . 0.9800 no
C8A H8D . . 0.9600 no
C8A H8E . . 0.9600 no
C8A H8F . . 0.9600 no
C1 C6 . . 1.386(3) no
C1 C2 . . 1.408(3) no
C2 C3 . . 1.406(3) no
C2 C9 . . 1.503(3) no
C3 C4 . . 1.382(3) no
C3 H3 . . 0.9300 no
C4 C5 . . 1.386(3) no
C4 C10 . . 1.508(2) no
C5 C6 . . 1.390(2) no
C5 H5 . . 0.9300 no
C6 C11 . . 1.530(3) no
C9 H9A . . 0.9600 no
C9 H9B . . 0.9600 no
C9 H9C . . 0.9600 no
C10 H10A . . 0.9600 no
C10 H10B . . 0.9600 no
C10 H10C . . 0.9600 no
C11 H11A . . 0.9600 no
C11 H11B . . 0.9600 no
C11 H11C . . 0.9600 no
O2 C27 . . 1.4345(17) no
O2 H82 . . 0.8200 no
C27 C28 . . 1.518(3) no
C27 C21 . . 1.529(2) no
C27 H27 . . 0.9800 no
C28 H28A . . 0.9600 no
C28 H28B . . 0.9600 no
C28 H28C . . 0.9600 no
O2A C27A . . 1.434(2) no
O2A H82A . . 0.8200 no
C27A C28A . . 1.518(3) no
C27A C21 . . 1.658(9) no
C27A H27A . . 0.9800 no
C28A H28D . . 0.9600 no
C28A H28E . . 0.9600 no
C28A H28F . . 0.9600 no
C21 C26 . . 1.400(3) no
C21 C22 . . 1.410(3) no
C22 C23 . . 1.406(3) no
C22 C29 . . 1.504(3) no
C23 C24 . . 1.380(3) no
C23 H23 . . 0.9300 no
C24 C25 . . 1.385(3) no
C24 C30 . . 1.513(2) no
C25 C26 . . 1.389(3) no
C25 H25 . . 0.9300 no
C26 C31 . . 1.526(3) no
C29 H29A . . 0.9600 no
C29 H29B . . 0.9600 no
C29 H29C . . 0.9600 no
C30 H30A . . 0.9600 no
C30 H30B . . 0.9600 no
C30 H30C . . 0.9600 no
C31 H31A . . 0.9600 no
C31 H31B . . 0.9600 no
C31 H31C . . 0.9600 no
O3 C47 . . 1.4364(17) no
O3 H83 . . 0.8200 no
C47 C48 . . 1.518(3) no
C47 C41 . . 1.534(2) no
C47 H47 . . 0.9800 no
C48 H48A . . 0.9600 no
C48 H48B . . 0.9600 no
C48 H48C . . 0.9600 no
O3A C47A . . 1.435(2) no
O3A H83A . . 0.8200 no
C47A C48A . . 1.518(4) no
C47A C41 . . 1.569(9) no
C47A H47A . . 0.9800 no
C48A H48D . . 0.9600 no
C48A H48E . . 0.9600 no
C48A H48F . . 0.9600 no
C41 C46 . . 1.393(3) no
C41 C42 . . 1.409(3) no
C42 C43 . . 1.404(3) no
C42 C51 . . 1.512(3) no
C43 C44 . . 1.385(3) no
C43 H43 . . 0.9300 no
C44 C45 . . 1.385(3) no
C44 C50 . . 1.510(3) no
C45 C46 . . 1.398(2) no
C45 H45 . . 0.9300 no
C46 C49 . . 1.517(3) no
C49 H49A . . 0.9600 no
C49 H49B . . 0.9600 no
C49 H49C . . 0.9600 no
C50 H50A . . 0.9600 no
C50 H50B . . 0.9600 no
C50 H50C . . 0.9600 no
C51 H51A . . 0.9600 no
C51 H51B . . 0.9600 no
C51 H51C . . 0.9600 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C7 C1 C6 . . . . -134.33(17) no
C8 C7 C1 C6 . . . . 103.9(3) no
O1 C7 C1 C2 . . . . 46.4(2) no
C8 C7 C1 C2 . . . . -75.3(3) no
O1 C7 C1 C7A . . . . 42.4(5) no
C8 C7 C1 C7A . . . . -79.3(7) no
O1A C7A C1 C6 . . . . -52.9(9) no
C8A C7A C1 C6 . . . . 62.6(15) no
O1A C7A C1 C2 . . . . 125.5(6) no
C8A C7A C1 C2 . . . . -119.1(15) no
O1A C7A C1 C7 . . . . -57.8(5) no
C8A C7A C1 C7 . . . . 57.6(16) no
C6 C1 C2 C3 . . . . -0.1(2) no
C7 C1 C2 C3 . . . . 179.14(16) no
C7A C1 C2 C3 . . . . -179.0(3) no
C6 C1 C2 C9 . . . . 179.01(18) no
C7 C1 C2 C9 . . . . -1.8(3) no
C7A C1 C2 C9 . . . . 0.1(3) no
C1 C2 C3 C4 . . . . 1.0(3) no
C9 C2 C3 C4 . . . . -178.12(17) no
C2 C3 C4 C5 . . . . -1.0(3) no
C2 C3 C4 C10 . . . . 179.11(17) no
C3 C4 C5 C6 . . . . 0.0(3) no
C10 C4 C5 C6 . . . . 179.91(17) no
C2 C1 C6 C5 . . . . -0.9(3) no
C7 C1 C6 C5 . . . . 179.85(15) no
C7A C1 C6 C5 . . . . 177.3(5) no
C2 C1 C6 C11 . . . . 179.50(17) no
C7 C1 C6 C11 . . . . 0.2(2) no
C7A C1 C6 C11 . . . . -2.4(5) no
C4 C5 C6 C1 . . . . 0.9(3) no
C4 C5 C6 C11 . . . . -179.40(17) no
O2 C27 C21 C26 . . . . 134.86(17) no
C28 C27 C21 C26 . . . . -104.9(3) no
O2 C27 C21 C22 . . . . -46.9(2) no
C28 C27 C21 C22 . . . . 73.4(4) no
O2 C27 C21 C27A . . . . -47.7(4) no
C28 C27 C21 C27A . . . . 72.5(6) no
O2A C27A C21 C26 . . . . 61.2(8) no
C28A C27A C21 C26 . . . . -58.7(18) no
O2A C27A C21 C22 . . . . -122.2(6) no
C28A C27A C21 C22 . . . . 117.8(17) no
O2A C27A C21 C27 . . . . 57.1(5) no
C28A C27A C21 C27 . . . . -62.9(18) no
C26 C21 C22 C23 . . . . -0.8(2) no
C27 C21 C22 C23 . . . . -179.05(15) no
C27A C21 C22 C23 . . . . -178.6(3) no
C26 C21 C22 C29 . . . . -178.92(17) no
C27 C21 C22 C29 . . . . 2.9(3) no
C27A C21 C22 C29 . . . . 3.3(3) no
C21 C22 C23 C24 . . . . -1.4(3) no
C29 C22 C23 C24 . . . . 176.81(17) no
C22 C23 C24 C25 . . . . 1.7(3) no
C22 C23 C24 C30 . . . . -177.36(17) no
C23 C24 C25 C26 . . . . 0.3(3) no
C30 C24 C25 C26 . . . . 179.31(17) no
C24 C25 C26 C21 . . . . -2.5(3) no
C24 C25 C26 C31 . . . . 177.41(17) no
C22 C21 C26 C25 . . . . 2.7(2) no
C27 C21 C26 C25 . . . . -178.95(16) no
C27A C21 C26 C25 . . . . 178.8(4) no
C22 C21 C26 C31 . . . . -177.16(17) no
C27 C21 C26 C31 . . . . 1.2(2) no
C27A C21 C26 C31 . . . . -1.1(5) no
O3 C47 C41 C46 . . . . -136.21(17) no
C48 C47 C41 C46 . . . . 103.7(3) no
O3 C47 C41 C42 . . . . 41.5(2) no
C48 C47 C41 C42 . . . . -78.5(4) no
O3 C47 C41 C47A . . . . 51.3(6) no
C48 C47 C41 C47A . . . . -68.7(8) no
O3A C47A C41 C46 . . . . -70.0(8) no
C48A C47A C41 C46 . . . . 54.4(19) no
O3A C47A C41 C42 . . . . 113.0(7) no
C48A C47A C41 C42 . . . . -122.7(18) no
O3A C47A C41 C47 . . . . -58.9(6) no
C48A C47A C41 C47 . . . . 65.4(19) no
C46 C41 C42 C43 . . . . 2.3(2) no
C47 C41 C42 C43 . . . . -175.41(16) no
C47A C41 C42 C43 . . . . -179.8(3) no
C46 C41 C42 C51 . . . . -178.36(16) no
C47 C41 C42 C51 . . . . 3.9(3) no
C47A C41 C42 C51 . . . . -0.4(3) no
C41 C42 C43 C44 . . . . 0.2(3) no
C51 C42 C43 C44 . . . . -179.19(17) no
C42 C43 C44 C45 . . . . -2.3(3) no
C42 C43 C44 C50 . . . . 177.63(17) no
C43 C44 C45 C46 . . . . 1.9(3) no
C50 C44 C45 C46 . . . . -177.98(18) no
C42 C41 C46 C45 . . . . -2.6(2) no
C47 C41 C46 C45 . . . . 175.25(15) no
C47A C41 C46 C45 . . . . -179.3(4) no
C42 C41 C46 C49 . . . . 177.37(16) no
C47 C41 C46 C49 . . . . -4.8(2) no
C47A C41 C46 C49 . . . . 0.7(5) no
C44 C45 C46 C41 . . . . 0.5(3) no
C44 C45 C46 C49 . . . . -179.46(17) no
