#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/72/2227233.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_2227233
loop_
_publ_author_name
'Thenmozhi, S.'
'ArulClement, J.'
'MohanaKrishnan, A. K.'
'SubbiahPandi, A.'
_publ_section_title
;
 3-(2,4,6-Trimethylbenzoyl)-2-naphthoic acid
;
_journal_coeditor_code           BT5351
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2794
_journal_paper_doi               10.1107/S1600536810040183
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H18 O3'
_chemical_formula_moiety         'C21 H18 O3'
_chemical_formula_sum            'C21 H18 O3'
_chemical_formula_weight         318.35
_chemical_name_systematic
;
3-(2,4,6-Trimethylbenzoyl)-2-naphthoic acid
;
_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                93.102(2)
_cell_angle_beta                 101.609(2)
_cell_angle_gamma                99.219(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5233(3)
_cell_length_b                   12.7712(3)
_cell_length_c                   13.0588(3)
_cell_measurement_reflns_used    8355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.6
_cell_volume                     1690.15(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'ω and φ'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39093
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'white crystalline'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.233
_refine_ls_extinction_coef       0.0058(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+0.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                5564
_reflns_number_total             8355
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5351.cif
_cod_data_source_block           I
_cod_original_cell_volume        1690.15(7)
_cod_database_code               2227233
_cod_database_fobs_code          2227233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.11744(17) 0.05037(16) 0.42909(14) 0.0597(4) Uani d . 1 . .
H H1 1.1613 0.1155 0.4641 0.072 Uiso calc R 1 . .
C C2 1.1637(2) -0.04010(19) 0.45394(16) 0.0707(5) Uani d . 1 . .
H H2 1.2395 -0.0363 0.5059 0.085 Uiso calc R 1 . .
C C3 1.0997(2) -0.13863(19) 0.40314(17) 0.0728(6) Uani d . 1 . .
H H3 1.1329 -0.1999 0.4214 0.087 Uiso calc R 1 . .
C C4 0.9894(2) -0.14580(15) 0.32728(15) 0.0658(5) Uani d . 1 . .
H H4 0.9467 -0.2121 0.2942 0.079 Uiso calc R 1 . .
C C5 0.93850(17) -0.05327(13) 0.29797(13) 0.0506(4) Uani d . 1 . .
C C6 1.00277(15) 0.04601(13) 0.35011(12) 0.0471(4) Uani d . 1 . .
C C7 0.95130(15) 0.13796(12) 0.32070(12) 0.0450(3) Uani d . 1 . .
H H7 0.9925 0.2035 0.3562 0.054 Uiso calc R 1 . .
C C8 0.84305(14) 0.13400(11) 0.24178(11) 0.0405(3) Uani d . 1 . .
C C9 0.77928(15) 0.03304(11) 0.18832(12) 0.0438(3) Uani d . 1 . .
C C10 0.82655(17) -0.05676(13) 0.21683(13) 0.0520(4) Uani d . 1 . .
H H10 0.7838 -0.1222 0.1818 0.062 Uiso calc R 1 . .
C C11 0.65636(15) 0.02060(12) 0.10617(12) 0.0460(4) Uani d . 1 . .
C C12 0.80778(14) 0.23579(12) 0.20428(12) 0.0434(3) Uani d . 1 . .
C C13 0.82973(14) 0.33111(11) 0.28178(11) 0.0402(3) Uani d . 1 . .
C C14 0.75382(14) 0.33287(11) 0.35780(11) 0.0416(3) Uani d . 1 . .
C C15 0.77141(15) 0.42539(12) 0.42389(12) 0.0459(3) Uani d . 1 . .
H H15 0.7229 0.4267 0.4760 0.055 Uiso calc R 1 . .
C C16 0.85886(16) 0.51545(12) 0.41436(12) 0.0484(4) Uani d . 1 . .
C C17 0.93509(16) 0.51054(12) 0.34061(13) 0.0508(4) Uani d . 1 . .
H H17 0.9962 0.5701 0.3353 0.061 Uiso calc R 1 . .
C C18 0.92364(15) 0.41989(12) 0.27422(12) 0.0456(3) Uani d . 1 . .
C C19 1.01500(19) 0.41711(16) 0.19955(16) 0.0669(5) Uani d . 1 . .
H H19A 0.9722 0.4334 0.1317 0.100 Uiso calc R 1 . .
H H19B 1.0375 0.3474 0.1940 0.100 Uiso calc R 1 . .
H H19C 1.0937 0.4687 0.2253 0.100 Uiso calc R 1 . .
C C20 0.64975(18) 0.24030(14) 0.36671(15) 0.0589(4) Uani d . 1 . .
H H20A 0.6184 0.2523 0.4298 0.088 Uiso calc R 1 . .
H H20B 0.6866 0.1762 0.3690 0.088 Uiso calc R 1 . .
H H20C 0.5778 0.2334 0.3071 0.088 Uiso calc R 1 . .
C C21 0.8693(2) 0.61697(14) 0.48227(16) 0.0655(5) Uani d . 1 . .
H H21A 0.9598 0.6514 0.5020 0.098 Uiso calc R 1 . .
H H21B 0.8367 0.6007 0.5442 0.098 Uiso calc R 1 . .
H H21C 0.8180 0.6635 0.4439 0.098 Uiso calc R 1 . .
C C22 0.5784(2) 0.69010(15) -0.02850(15) 0.0689(5) Uani d . 1 . .
H H22 0.5372 0.7429 -0.0600 0.083 Uiso calc R 1 . .
C C23 0.6618(2) 0.64349(16) -0.07632(17) 0.0733(6) Uani d . 1 . .
H H23 0.6775 0.6654 -0.1401 0.088 Uiso calc R 1 . .
C C24 0.7238(2) 0.56368(17) -0.03095(16) 0.0688(5) Uani d . 1 . .
H H24 0.7807 0.5331 -0.0645 0.083 Uiso calc R 1 . .
C C25 0.70201(18) 0.53005(17) 0.06189(15) 0.0650(5) Uani d . 1 . .
H H25 0.7434 0.4763 0.0913 0.078 Uiso calc R 1 . .
C C26 0.61658(16) 0.57651(15) 0.11395(12) 0.0534(4) Uani d . 1 . .
C C27 0.55480(17) 0.65819(13) 0.06865(13) 0.0514(4) Uani d . 1 . .
C C28 0.46686(18) 0.70208(13) 0.12034(13) 0.0530(4) Uani d . 1 . .
H H28 0.4259 0.7560 0.0910 0.064 Uiso calc R 1 . .
C C29 0.44055(16) 0.66714(13) 0.21255(12) 0.0481(4) Uani d . 1 A .
C C30 0.50410(16) 0.58553(15) 0.25766(12) 0.0528(4) Uani d . 1 . .
C C31 0.58855(17) 0.54186(17) 0.20916(13) 0.0605(5) Uani d . 1 . .
H H31 0.6288 0.4879 0.2394 0.073 Uiso calc R 1 . .
C C32 0.49066(17) 0.55014(17) 0.36282(13) 0.0574(4) Uani d . 1 . .
C C33 0.33412(16) 0.70412(13) 0.25617(13) 0.0509(4) Uani d . 1 . .
C C34 0.2862(4) 0.8075(5) 0.2189(3) 0.0450(10) Uani d P 0.690(3) A 1
C C35 0.1698(4) 0.8031(4) 0.1440(3) 0.0511(9) Uani d P 0.690(3) A 1
C C36 0.1307(4) 0.8974(3) 0.1156(3) 0.0674(9) Uani d P 0.690(3) A 1
H H36 0.0542 0.8947 0.0646 0.081 Uiso calc PR 0.690(3) A 1
C C37 0.2009(5) 0.9959(3) 0.1600(4) 0.0768(12) Uani d P 0.690(3) A 1
C C38 0.3163(4) 0.9983(3) 0.2342(4) 0.0763(19) Uani d P 0.690(3) A 1
H H38 0.3651 1.0637 0.2649 0.092 Uiso calc PR 0.690(3) A 1
C C39 0.3606(4) 0.9055(3) 0.2635(3) 0.0610(9) Uani d P 0.690(3) A 1
C C40 0.4859(4) 0.9130(4) 0.3451(4) 0.0928(13) Uani d P 0.690(3) A 1
H H40A 0.4699 0.8687 0.3998 0.139 Uiso calc PR 0.690(3) A 1
H H40B 0.5154 0.9856 0.3743 0.139 Uiso calc PR 0.690(3) A 1
H H40C 0.5523 0.8897 0.3132 0.139 Uiso calc PR 0.690(3) A 1
C C41 0.0880(6) 0.6981(4) 0.0961(4) 0.0738(11) Uani d P 0.690(3) A 1
H H41A 0.0451 0.6647 0.1473 0.111 Uiso calc PR 0.690(3) A 1
H H41B 0.1437 0.6529 0.0737 0.111 Uiso calc PR 0.690(3) A 1
H H41C 0.0227 0.7094 0.0369 0.111 Uiso calc PR 0.690(3) A 1
C C42 0.1530(6) 1.0968(3) 0.1284(5) 0.1149(18) Uani d P 0.690(3) A 1
H H42A 0.1990 1.1550 0.1786 0.172 Uiso calc PR 0.690(3) A 1
H H42B 0.0602 1.0887 0.1261 0.172 Uiso calc PR 0.690(3) A 1
H H42C 0.1694 1.1109 0.0603 0.172 Uiso calc PR 0.690(3) A 1
C C34' 0.3195(13) 0.8079(13) 0.2462(9) 0.0450(10) Uani d P 0.310(3) A 2
C C35' 0.2097(13) 0.8196(10) 0.1747(8) 0.0511(9) Uani d P 0.310(3) A 2
C C36' 0.1871(9) 0.9259(9) 0.1584(7) 0.0674(9) Uani d P 0.310(3) A 2
H H36' 0.1144 0.9378 0.1096 0.081 Uiso calc PR 0.310(3) A 2
C C37' 0.2724(17) 1.0074(13) 0.2146(16) 0.0768(12) Uani d P 0.310(3) A 2
C C38' 0.3806(10) 0.9930(8) 0.2864(9) 0.0763(19) Uani d P 0.310(3) A 2
H H38' 0.4371 1.0521 0.3244 0.092 Uiso calc PR 0.310(3) A 2
C C39' 0.4073(10) 0.8927(8) 0.3034(8) 0.0610(9) Uani d P 0.310(3) A 2
C C40' 0.5246(11) 0.8720(9) 0.3837(8) 0.0928(13) Uani d P 0.310(3) A 2
H H40D 0.6034 0.8896 0.3573 0.139 Uiso calc PR 0.310(3) A 2
H H40E 0.5120 0.7982 0.3967 0.139 Uiso calc PR 0.310(3) A 2
H H40F 0.5324 0.9152 0.4480 0.139 Uiso calc PR 0.310(3) A 2
C C41' 0.1120(16) 0.7329(10) 0.1118(12) 0.0738(11) Uani d P 0.310(3) A 2
H H41D 0.1455 0.7075 0.0537 0.111 Uiso calc PR 0.310(3) A 2
H H41E 0.0318 0.7587 0.0859 0.111 Uiso calc PR 0.310(3) A 2
H H41F 0.0949 0.6757 0.1547 0.111 Uiso calc PR 0.310(3) A 2
C C42' 0.2527(13) 1.1240(8) 0.1984(11) 0.1149(18) Uani d P 0.310(3) A 2
H H42D 0.2719 1.1424 0.1321 0.172 Uiso calc PR 0.310(3) A 2
H H42E 0.3110 1.1713 0.2539 0.172 Uiso calc PR 0.310(3) A 2
H H42F 0.1632 1.1301 0.1991 0.172 Uiso calc PR 0.310(3) A 2
O O1 0.76841(14) 0.24315(10) 0.11138(9) 0.0673(4) Uani d . 1 . .
O O2 0.56779(12) 0.07128(11) 0.12213(10) 0.0708(4) Uani d . 1 . .
H H2A 0.5041 0.0568 0.0728 0.085 Uiso calc R 1 . .
O O3 0.64372(13) -0.04411(10) 0.02849(10) 0.0696(4) Uani d . 1 . .
O O4 0.27640(14) 0.64882(12) 0.31134(11) 0.0734(4) Uani d . 1 A .
O O5 0.52720(15) 0.61471(12) 0.44170(9) 0.0739(4) Uani d . 1 . .
O O6 0.44929(14) 0.45080(13) 0.36565(10) 0.0740(4) Uani d . 1 . .
H H6A 0.4530 0.4375 0.4268 0.089 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.14(19) ?
C2 C1 H1 . . 119.9 ?
C6 C1 H1 . . 119.9 ?
C1 C2 C3 . . 121.12(19) ?
C1 C2 H2 . . 119.4 ?
C3 C2 H2 . . 119.4 ?
C4 C3 C2 . . 120.33(18) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C3 C4 C5 . . 120.45(19) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C6 C5 C10 . . 118.67(15) ?
C6 C5 C4 . . 119.05(16) ?
C10 C5 C4 . . 122.27(16) ?
C5 C6 C7 . . 118.75(14) ?
C5 C6 C1 . . 118.91(15) ?
C7 C6 C1 . . 122.34(15) ?
C8 C7 C6 . . 122.24(14) ?
C8 C7 H7 . . 118.9 ?
C6 C7 H7 . . 118.9 ?
C7 C8 C9 . . 118.67(14) ?
C7 C8 C12 . . 118.74(13) ?
C9 C8 C12 . . 121.97(13) ?
C10 C9 C8 . . 119.84(14) ?
C10 C9 C11 . . 117.82(13) ?
C8 C9 C11 . . 122.22(13) ?
C9 C10 C5 . . 121.81(14) ?
C9 C10 H10 . . 119.1 ?
C5 C10 H10 . . 119.1 ?
O3 C11 O2 . . 123.77(15) ?
O3 C11 C9 . . 117.98(14) ?
O2 C11 C9 . . 118.11(13) ?
O1 C12 C8 . . 120.52(13) ?
O1 C12 C13 . . 120.25(14) ?
C8 C12 C13 . . 119.11(12) ?
C14 C13 C18 . . 120.57(13) ?
C14 C13 C12 . . 120.25(13) ?
C18 C13 C12 . . 119.13(13) ?
C15 C14 C13 . . 118.44(13) ?
C15 C14 C20 . . 119.32(14) ?
C13 C14 C20 . . 122.17(13) ?
C16 C15 C14 . . 121.85(15) ?
C16 C15 H15 . . 119.1 ?
C14 C15 H15 . . 119.1 ?
C17 C16 C15 . . 118.43(14) ?
C17 C16 C21 . . 120.86(16) ?
C15 C16 C21 . . 120.70(16) ?
C16 C17 C18 . . 122.12(14) ?
C16 C17 H17 . . 118.9 ?
C18 C17 H17 . . 118.9 ?
C17 C18 C13 . . 118.48(14) ?
C17 C18 C19 . . 119.70(14) ?
C13 C18 C19 . . 121.77(14) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C14 C20 H20A . . 109.5 ?
C14 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C14 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C16 C21 H21A . . 109.5 ?
C16 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C16 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C27 . . 120.01(19) ?
C23 C22 H22 . . 120.0 ?
C27 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.93(17) ?
C22 C23 H23 . . 119.5 ?
C24 C23 H23 . . 119.5 ?
C25 C24 C23 . . 120.62(18) ?
C25 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C24 C25 C26 . . 120.14(19) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C27 C26 C31 . . 118.78(15) ?
C27 C26 C25 . . 119.32(15) ?
C31 C26 C25 . . 121.89(17) ?
C22 C27 C26 . . 118.96(16) ?
C22 C27 C28 . . 122.30(17) ?
C26 C27 C28 . . 118.68(14) ?
C29 C28 C27 . . 121.69(16) ?
C29 C28 H28 . . 119.2 ?
C27 C28 H28 . . 119.2 ?
C28 C29 C30 . . 119.05(15) ?
C28 C29 C33 . . 119.87(15) ?
C30 C29 C33 . . 120.58(14) ?
C31 C30 C29 . . 120.28(15) ?
C31 C30 C32 . . 117.20(16) ?
C29 C30 C32 . . 122.34(15) ?
C30 C31 C26 . . 121.51(17) ?
C30 C31 H31 . . 119.2 ?
C26 C31 H31 . . 119.2 ?
O5 C32 O6 . . 123.88(16) ?
O5 C32 C30 . . 119.81(18) ?
O6 C32 C30 . . 116.14(16) ?
O4 C33 C34' . . 121.7(6) ?
O4 C33 C29 . . 120.35(16) ?
C34' C33 C29 . . 117.1(6) ?
O4 C33 C34 . . 120.5(2) ?
C34' C33 C34 . . 15.9(5) ?
C29 C33 C34 . . 118.7(2) ?
C39 C34 C35 . . 120.2(5) ?
C39 C34 C33 . . 118.6(2) ?
C35 C34 C33 . . 121.1(4) ?
C36 C35 C34 . . 118.6(4) ?
C36 C35 C41 . . 120.6(4) ?
C34 C35 C41 . . 120.8(5) ?
C35 C36 C37 . . 122.5(3) ?
C35 C36 H36 . . 118.8 ?
C37 C36 H36 . . 118.8 ?
C36 C37 C38 . . 117.9(3) ?
C36 C37 C42 . . 120.7(4) ?
C38 C37 C42 . . 121.4(5) ?
C39 C38 C37 . . 121.5(4) ?
C39 C38 H38 . . 119.3 ?
C37 C38 H38 . . 119.3 ?
C38 C39 C34 . . 119.3(4) ?
C38 C39 C40 . . 119.1(4) ?
C34 C39 C40 . . 121.6(3) ?
C35' C34' C33 . . 113.9(12) ?
C35' C34' C39' . . 123.1(15) ?
C33 C34' C39' . . 123.0(10) ?
C34' C35' C36' . . 117.7(12) ?
C34' C35' C41' . . 125.9(14) ?
C36' C35' C41' . . 116.4(12) ?
C37' C36' C35' . . 118.6(10) ?
C37' C36' H36' . . 120.7 ?
C35' C36' H36' . . 120.7 ?
C36' C37' C38' . . 122.3(15) ?
C36' C37' C42' . . 120.3(15) ?
C38' C37' C42' . . 117.3(16) ?
C37' C38' C39' . . 121.0(13) ?
C37' C38' H38' . . 119.5 ?
C39' C38' H38' . . 119.5 ?
C38' C39' C34' . . 117.2(10) ?
C38' C39' C40' . . 123.2(9) ?
C34' C39' C40' . . 119.5(10) ?
C39' C40' H40D . . 109.5 ?
C39' C40' H40E . . 109.5 ?
H40D C40' H40E . . 109.5 ?
C39' C40' H40F . . 109.5 ?
H40D C40' H40F . . 109.5 ?
H40E C40' H40F . . 109.5 ?
C35' C41' H41D . . 109.5 ?
C35' C41' H41E . . 109.5 ?
H41D C41' H41E . . 109.5 ?
C35' C41' H41F . . 109.5 ?
H41D C41' H41F . . 109.5 ?
H41E C41' H41F . . 109.5 ?
C37' C42' H42D . . 109.5 ?
C37' C42' H42E . . 109.5 ?
H42D C42' H42E . . 109.5 ?
C37' C42' H42F . . 109.5 ?
H42D C42' H42F . . 109.5 ?
H42E C42' H42F . . 109.5 ?
C11 O2 H2A . . 109.5 ?
C32 O6 H6A . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.354(3) ?
C1 C6 . 1.412(2) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.391(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.353(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.414(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.405(2) ?
C5 C10 . 1.410(2) ?
C6 C7 . 1.410(2) ?
C7 C8 . 1.366(2) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.4272(19) ?
C8 C12 . 1.489(2) ?
C9 C10 . 1.362(2) ?
C9 C11 . 1.486(2) ?
C10 H10 . 0.9300 ?
C11 O3 . 1.2447(18) ?
C11 O2 . 1.2602(19) ?
C12 O1 . 1.2144(18) ?
C12 C13 . 1.497(2) ?
C13 C14 . 1.395(2) ?
C13 C18 . 1.402(2) ?
C14 C15 . 1.389(2) ?
C14 C20 . 1.504(2) ?
C15 C16 . 1.381(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.377(2) ?
C16 C21 . 1.507(2) ?
C17 C18 . 1.382(2) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.504(2) ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.365(3) ?
C22 C27 . 1.410(2) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.392(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.358(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.413(2) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.411(2) ?
C26 C31 . 1.412(2) ?
C27 C28 . 1.415(2) ?
C28 C29 . 1.371(2) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.418(2) ?
C29 C33 . 1.483(2) ?
C30 C31 . 1.360(2) ?
C30 C32 . 1.495(2) ?
C31 H31 . 0.9300 ?
C32 O5 . 1.239(2) ?
C32 O6 . 1.279(2) ?
C33 O4 . 1.2167(19) ?
C33 C34' . 1.369(17) ?
C33 C34 . 1.555(6) ?
C34 C39 . 1.393(7) ?
C34 C35 . 1.397(4) ?
C35 C36 . 1.379(6) ?
C35 C41 . 1.502(5) ?
C36 C37 . 1.384(6) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.388(6) ?
C37 C42 . 1.506(5) ?
C38 C39 . 1.387(6) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.505(5) ?
C40 H40A . 0.9600 ?
C40 H40B . 0.9600 ?
C40 H40C . 0.9600 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C34' C35' . 1.366(11) ?
C34' C39' . 1.378(17) ?
C35' C36' . 1.435(17) ?
C35' C41' . 1.468(12) ?
C36' C37' . 1.33(2) ?
C36' H36' . 0.9300 ?
C37' C38' . 1.37(2) ?
C37' C42' . 1.556(17) ?
C38' C39' . 1.376(15) ?
C38' H38' . 0.9300 ?
C39' C40' . 1.519(13) ?
C40' H40D . 0.9600 ?
C40' H40E . 0.9600 ?
C40' H40F . 0.9600 ?
C41' H41D . 0.9600 ?
C41' H41E . 0.9600 ?
C41' H41F . 0.9600 ?
C42' H42D . 0.9600 ?
C42' H42E . 0.9600 ?
C42' H42F . 0.9600 ?
O2 H2A . 0.8200 ?
O6 H6A . 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2A O3 2_655 0.82 1.81 2.6191(17) 170.9
O6 H6A O5 2_666 0.82 1.86 2.6709(18) 169.6
C21 H21A Cg7 2_766 0.96 2.85 3.475(2) 124
C31 H31 Cg7 1_555 0.93 2.71 3.548(2) 150
C42 H42B Cg6 1_465 0.96 2.86 3.620(6) 137
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
C6 C1 C2 C3 . . . . -0.3(3) ?
C1 C2 C3 C4 . . . . 0.1(3) ?
C2 C3 C4 C5 . . . . 0.6(3) ?
C3 C4 C5 C6 . . . . -1.2(3) ?
C3 C4 C5 C10 . . . . 177.72(17) ?
C10 C5 C6 C7 . . . . 1.2(2) ?
C4 C5 C6 C7 . . . . -179.81(15) ?
C10 C5 C6 C1 . . . . -177.95(15) ?
C4 C5 C6 C1 . . . . 1.0(2) ?
C2 C1 C6 C5 . . . . -0.3(2) ?
C2 C1 C6 C7 . . . . -179.44(16) ?
C5 C6 C7 C8 . . . . -1.5(2) ?
C1 C6 C7 C8 . . . . 177.65(15) ?
C6 C7 C8 C9 . . . . 0.8(2) ?
C6 C7 C8 C12 . . . . -170.38(13) ?
C7 C8 C9 C10 . . . . 0.3(2) ?
C12 C8 C9 C10 . . . . 171.10(14) ?
C7 C8 C9 C11 . . . . 176.14(14) ?
C12 C8 C9 C11 . . . . -13.0(2) ?
C8 C9 C10 C5 . . . . -0.5(2) ?
C11 C9 C10 C5 . . . . -176.55(14) ?
C6 C5 C10 C9 . . . . -0.3(2) ?
C4 C5 C10 C9 . . . . -179.18(16) ?
C10 C9 C11 O3 . . . . -42.1(2) ?
C8 C9 C11 O3 . . . . 141.91(16) ?
C10 C9 C11 O2 . . . . 133.67(17) ?
C8 C9 C11 O2 . . . . -42.3(2) ?
C7 C8 C12 O1 . . . . 140.31(16) ?
C9 C8 C12 O1 . . . . -30.5(2) ?
C7 C8 C12 C13 . . . . -35.8(2) ?
C9 C8 C12 C13 . . . . 153.41(14) ?
O1 C12 C13 C14 . . . . 115.45(18) ?
C8 C12 C13 C14 . . . . -68.46(18) ?
O1 C12 C13 C18 . . . . -62.0(2) ?
C8 C12 C13 C18 . . . . 114.08(16) ?
C18 C13 C14 C15 . . . . 1.5(2) ?
C12 C13 C14 C15 . . . . -175.92(13) ?
C18 C13 C14 C20 . . . . 178.44(15) ?
C12 C13 C14 C20 . . . . 1.0(2) ?
C13 C14 C15 C16 . . . . 1.7(2) ?
C20 C14 C15 C16 . . . . -175.34(15) ?
C14 C15 C16 C17 . . . . -3.5(2) ?
C14 C15 C16 C21 . . . . 175.84(15) ?
C15 C16 C17 C18 . . . . 2.1(2) ?
C21 C16 C17 C18 . . . . -177.21(15) ?
C16 C17 C18 C13 . . . . 1.0(2) ?
C16 C17 C18 C19 . . . . -176.44(16) ?
C14 C13 C18 C17 . . . . -2.8(2) ?
C12 C13 C18 C17 . . . . 174.65(14) ?
C14 C13 C18 C19 . . . . 174.57(16) ?
C12 C13 C18 C19 . . . . -8.0(2) ?
C27 C22 C23 C24 . . . . 0.5(3) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C23 C24 C25 C26 . . . . -0.5(3) ?
C24 C25 C26 C27 . . . . -0.2(3) ?
C24 C25 C26 C31 . . . . 178.26(18) ?
C23 C22 C27 C26 . . . . -1.2(3) ?
C23 C22 C27 C28 . . . . -178.45(18) ?
C31 C26 C27 C22 . . . . -177.50(17) ?
C25 C26 C27 C22 . . . . 1.0(3) ?
C31 C26 C27 C28 . . . . -0.1(2) ?
C25 C26 C27 C28 . . . . 178.40(16) ?
C22 C27 C28 C29 . . . . 177.19(17) ?
C26 C27 C28 C29 . . . . -0.1(3) ?
C27 C28 C29 C30 . . . . 0.6(2) ?
C27 C28 C29 C33 . . . . -171.35(15) ?
C28 C29 C30 C31 . . . . -0.8(3) ?
C33 C29 C30 C31 . . . . 171.02(16) ?
C28 C29 C30 C32 . . . . 174.13(16) ?
C33 C29 C30 C32 . . . . -14.0(2) ?
C29 C30 C31 C26 . . . . 0.6(3) ?
C32 C30 C31 C26 . . . . -174.58(17) ?
C27 C26 C31 C30 . . . . -0.1(3) ?
C25 C26 C31 C30 . . . . -178.63(18) ?
C31 C30 C32 O5 . . . . 114.9(2) ?
C29 C30 C32 O5 . . . . -60.3(2) ?
C31 C30 C32 O6 . . . . -60.5(2) ?
C29 C30 C32 O6 . . . . 124.44(19) ?
C28 C29 C33 O4 . . . . 152.52(17) ?
C30 C29 C33 O4 . . . . -19.3(2) ?
C28 C29 C33 C34' . . . . -37.9(5) ?
C30 C29 C33 C34' . . . . 150.3(5) ?
C28 C29 C33 C34 . . . . -19.9(3) ?
C30 C29 C33 C34 . . . . 168.3(2) ?
O4 C33 C34 C39 . . . . 107.5(4) ?
C34' C33 C34 C39 . . . . 9(3) ?
C29 C33 C34 C39 . . . . -80.1(5) ?
O4 C33 C34 C35 . . . . -71.2(5) ?
C34' C33 C34 C35 . . . . -170(3) ?
C29 C33 C34 C35 . . . . 101.2(5) ?
C39 C34 C35 C36 . . . . -0.1(7) ?
C33 C34 C35 C36 . . . . 178.6(3) ?
C39 C34 C35 C41 . . . . -179.3(5) ?
C33 C34 C35 C41 . . . . -0.6(8) ?
C34 C35 C36 C37 . . . . -1.3(6) ?
C41 C35 C36 C37 . . . . 177.9(4) ?
C35 C36 C37 C38 . . . . 1.4(5) ?
C35 C36 C37 C42 . . . . -178.7(4) ?
C36 C37 C38 C39 . . . . -0.1(5) ?
C42 C37 C38 C39 . . . . 179.9(4) ?
C37 C38 C39 C34 . . . . -1.2(6) ?
C37 C38 C39 C40 . . . . -179.5(4) ?
C35 C34 C39 C38 . . . . 1.3(7) ?
C33 C34 C39 C38 . . . . -177.4(4) ?
C35 C34 C39 C40 . . . . 179.5(4) ?
C33 C34 C39 C40 . . . . 0.8(6) ?
O4 C33 C34' C35' . . . . -82.4(12) ?
C29 C33 C34' C35' . . . . 108.2(11) ?
C34 C33 C34' C35' . . . . 8(2) ?
O4 C33 C34' C39' . . . . 97.5(13) ?
C29 C33 C34' C39' . . . . -71.9(13) ?
C34 C33 C34' C39' . . . . -172(4) ?
C33 C34' C35' C36' . . . . -179.4(9) ?
C39' C34' C35' C36' . . . . 1(2) ?
C33 C34' C35' C41' . . . . 0(2) ?
C39' C34' C35' C41' . . . . -179.7(13) ?
C34' C35' C36' C37' . . . . -1.1(17) ?
C41' C35' C36' C37' . . . . 179.3(13) ?
C35' C36' C37' C38' . . . . 0(2) ?
C35' C36' C37' C42' . . . . 179.2(10) ?
C36' C37' C38' C39' . . . . 1(2) ?
C42' C37' C38' C39' . . . . -178.2(8) ?
C37' C38' C39' C34' . . . . -1.0(18) ?
C37' C38' C39' C40' . . . . -178.7(12) ?
C35' C34' C39' C38' . . . . 0.3(19) ?
C33 C34' C39' C38' . . . . -179.6(10) ?
C35' C34' C39' C40' . . . . 178.1(13) ?
C33 C34' C39' C40' . . . . -1.8(18) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079516
