#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/15/7151555.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_7151555
loop_
_publ_author_name
'Asfari, Zouhair'
'Bilyk, Alexander'
'Bond, Cameron'
'Harrowfield, Jack M.'
'Koutsantonis, George A.'
'Lengkeek, Nigel'
'Mocerino, Mauro'
'Skelton, Brian W.'
'Sobolev, Alexandre N.'
'Strano, Simon'
'Vicens, Jacques'
'White, Allan H.'
_publ_section_title
;
 Factors influencing solvent adduct formation by calixarenes in the
 solid state.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              387
_journal_page_last               396
_journal_paper_doi               10.1039/b308214h
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C50 H60 O4'
_chemical_formula_weight         725.03
_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'
_audit_creation_date             02-05-28
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 112.5180(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.3070(10)
_cell_length_b                   31.192(3)
_cell_length_c                   12.4300(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.0
_cell_volume                     4407.8(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .079
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43877
_diffrn_reflns_theta_full        29.3
_diffrn_reflns_theta_max         29.3
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .067
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         .287
_refine_diff_density_min         -.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     727
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .071
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_ref         .052
_reflns_d_resolution_high        .725
_reflns_d_resolution_low         10.752
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -16
_reflns_number_gt                7111
_reflns_number_total             9830
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b308214h.txt
_cod_data_source_block           jv256b
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               7151555
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 .85197(10) .23201(4) .74450(10) .0279(6) Uani ? ? 1.00000 ? ?
C11 .91845(14) .20672(5) .83621(13) .0210(7) Uani ? ? 1.00000 ? ?
C12 .85880(14) .18734(5) .89905(13) .0202(7) Uani ? ? 1.00000 ? ?
C13 .92151(14) .16225(6) .99490(13) .0224(8) Uani ? ? 1.00000 ? ?
C14 1.04239(14) .15500(6) 1.03036(13) .0232(8) Uani ? ? 1.00000 ? ?
C141 1.10911(15) .12776(6) 1.13815(14) .0291(9) Uani ? ? 1.00000 ? ?
C142 1.1410(2) .15556(9) 1.24769(17) .0509(13) Uani ? ? 1.00000 ? ?
C143 1.0344(2) .08987(9) 1.1473(2) .0529(13) Uani ? ? 1.00000 ? ?
C144 1.2226(2) .10971(9) 1.1345(2) .0458(12) Uani ? ? 1.00000 ? ?
C15 1.09831(15) .17439(6) .96463(14) .0243(8) Uani ? ? 1.00000 ? ?
C16 1.03886(14) .20001(5) .86765(13) .0215(7) Uani ? ? 1.00000 ? ?
C1 1.10281(15) .21751(6) .79410(14) .0241(8) Uani ? ? 1.00000 ? ?
O21 .58140(9) .21625(4) .61598(9) .0226(5) Uani ? ? 1.00000 ? ?
C21 .59911(13) .17275(5) .64293(13) .0196(7) Uani ? ? 1.00000 ? ?
C211 .49060(15) .23699(6) .64324(15) .0255(8) Uani ? ? 1.00000 ? ?
C212 .37264(16) .21864(6) .58326(14) .0275(8) Uani ? ? 1.00000 ? ?
C213 .27697(18) .20457(7) .53935(16) .0360(10) Uani ? ? 1.00000 ? ?
C22 .55689(13) .14355(6) .55076(13) .0215(8) Uani ? ? 1.00000 ? ?
C23 .58401(14) .10061(6) .57388(14) .0241(8) Uani ? ? 1.00000 ? ?
C24 .65417(14) .08563(6) .68470(14) .0237(8) Uani ? ? 1.00000 ? ?
C241 .68507(17) .03788(6) .70417(15) .0322(9) Uani ? ? 1.00000 ? ?
C242 .5743(3) .01332(9) .6963(3) .0578(15) Uani ? ? 1.00000 ? ?
C243 .7265(3) .02123(9) .6103(2) .0514(14) Uani ? ? 1.00000 ? ?
C244 .7832(3) .02935(9) .8225(2) .0533(14) Uani ? ? 1.00000 ? ?
C25 .69449(14) .11592(6) .77334(14) .0226(8) Uani ? ? 1.00000 ? ?
C26 .66907(13) .15939(5) .75529(13) .0200(7) Uani ? ? 1.00000 ? ?
C2 .72606(14) .19100(6) .85482(13) .0209(8) Uani ? ? 1.00000 ? ?
O31 .70873(10) .20932(4) .46925(9) .0233(6) Uani ? ? 1.00000 ? ?
C31 .67648(14) .17793(5) .38616(12) .0199(7) Uani ? ? 1.00000 ? ?
C32 .75199(14) .17182(5) .32708(13) .0200(7) Uani ? ? 1.00000 ? ?
C33 .72565(14) .14011(6) .24237(13) .0220(8) Uani ? ? 1.00000 ? ?
C34 .62653(14) .11387(5) .21382(13) .0217(7) Uani ? ? 1.00000 ? ?
C341 .60364(15) .07667(6) .12736(15) .0272(8) Uani ? ? 1.00000 ? ?
C342 .47183(19) .06826(8) .0634(2) .0418(11) Uani ? ? 1.00000 ? ?
C343 .6522(2) .08657(9) .0331(2) .0469(13) Uani ? ? 1.00000 ? ?
C344 .6637(3) .03706(8) .1954(2) .0524(13) Uani ? ? 1.00000 ? ?
C35 .55351(15) .12120(6) .27459(13) .0218(8) Uani ? ? 1.00000 ? ?
C36 .57528(14) .15293(6) .35922(13) .0210(7) Uani ? ? 1.00000 ? ?
C3 .49504(14) .15833(6) .42539(13) .0234(8) Uani ? ? 1.00000 ? ?
O41 .94424(10) .24881(4) .57328(10) .0235(6) Uani ? ? 1.00000 ? ?
C41 .99315(14) .20821(5) .57519(13) .0203(7) Uani ? ? 1.00000 ? ?
C411 1.01621(17) .28465(6) .56759(15) .0278(9) Uani ? ? 1.00000 ? ?
C412 .96815(15) .30471(6) .45198(15) .0265(8) Uani ? ? 1.00000 ? ?
C413 .92923(18) .32099(7) .35996(17) .0369(10) Uani ? ? 1.00000 ? ?
C42 1.07109(14) .19211(6) .68195(13) .0215(8) Uani ? ? 1.00000 ? ?
C43 1.11401(15) .15095(6) .68496(15) .0249(8) Uani ? ? 1.00000 ? ?
C44 1.08084(15) .12476(6) .58665(14) .0256(8) Uani ? ? 1.00000 ? ?
C441 1.12914(17) .07906(6) .59647(17) .0353(10) Uani ? ? 1.00000 ? ?
C442 1.2627(2) .08046(10) .6336(4) .0721(19) Uani ? ? 1.00000 ? ?
C443 1.0977(3) .05449(8) .6884(2) .0572(15) Uani ? ? 1.00000 ? ?
C444 1.0743(3) .05418(8) .4827(2) .0557(14) Uani ? ? 1.00000 ? ?
C45 1.00150(15) .14195(6) .48253(15) .0242(8) Uani ? ? 1.00000 ? ?
C46 .95580(14) .18328(5) .47461(13) .0202(7) Uani ? ? 1.00000 ? ?
C4 .86315(15) .19844(6) .36016(14) .0219(8) Uani ? ? 1.00000 ? ?
H11 .886(2) .2381(8) .694(2) .068(8) Uiso ? ? 1.00000 ? ?
H13 .8773(15) .1487(5) 1.0394(14) .024(5) Uiso ? ? 1.00000 ? ?
H142a 1.184(2) .1372(7) 1.318(2) .054(6) Uiso ? ? 1.00000 ? ?
H142b 1.066(2) .1669(8) 1.255(2) .077(8) Uiso ? ? 1.00000 ? ?
H142c 1.193(2) .1829(9) 1.243(2) .074(9) Uiso ? ? 1.00000 ? ?
H143a 1.0813(19) .0720(7) 1.212(2) .049(6) Uiso ? ? 1.00000 ? ?
H143b 1.002(3) .0732(9) 1.070(3) .095(10) Uiso ? ? 1.00000 ? ?
H143c .962(3) .1015(9) 1.164(2) .090(9) Uiso ? ? 1.00000 ? ?
H144a 1.263(2) .0903(7) 1.205(2) .054(6) Uiso ? ? 1.00000 ? ?
H144b 1.280(2) .1331(8) 1.135(2) .057(7) Uiso ? ? 1.00000 ? ?
H144c 1.204(2) .0918(7) 1.061(2) .055(7) Uiso ? ? 1.00000 ? ?
H15 1.1834(16) .1698(5) .9853(15) .026(5) Uiso ? ? 1.00000 ? ?
H1a 1.0830(15) .2491(6) .7764(15) .028(5) Uiso ? ? 1.00000 ? ?
H1b 1.1904(16) .2144(6) .8402(15) .028(5) Uiso ? ? 1.00000 ? ?
H211a .4904(16) .2673(7) .6218(16) .035(5) Uiso ? ? 1.00000 ? ?
H211b .5109(15) .2365(5) .7302(16) .026(5) Uiso ? ? 1.00000 ? ?
H213 .202(2) .1932(7) .503(2) .056(7) Uiso ? ? 1.00000 ? ?
H23 .5569(15) .0805(6) .5102(15) .026(5) Uiso ? ? 1.00000 ? ?
H242a .596(2) -.0172(9) .704(2) .071(8) Uiso ? ? 1.00000 ? ?
H242b .504(2) .0180(9) .614(3) .085(9) Uiso ? ? 1.00000 ? ?
H242c .550(2) .0229(9) .763(3) .092(10) Uiso ? ? 1.00000 ? ?
H243a .745(2) -.0108(9) .628(2) .079(8) Uiso ? ? 1.00000 ? ?
H243b .801(2) .0403(9) .612(2) .078(9) Uiso ? ? 1.00000 ? ?
H243c .665(2) .0242(8) .529(2) .067(7) Uiso ? ? 1.00000 ? ?
H244a .802(2) -.0029(8) .830(2) .060(7) Uiso ? ? 1.00000 ? ?
H244b .759(2) .0364(9) .890(2) .080(8) Uiso ? ? 1.00000 ? ?
H244c .861(2) .0456(9) .829(2) .081(9) Uiso ? ? 1.00000 ? ?
H25 .7464(15) .1074(6) .8509(15) .025(5) Uiso ? ? 1.00000 ? ?
H2a .6995(15) .1852(5) .9195(15) .025(5) Uiso ? ? 1.00000 ? ?
H2b .7025(14) .2210(6) .8277(14) .019(4) Uiso ? ? 1.00000 ? ?
H31 .6614(19) .2134(7) .5039(18) .044(6) Uiso ? ? 1.00000 ? ?
H33 .7775(16) .1364(6) .1995(15) .029(5) Uiso ? ? 1.00000 ? ?
H342a .465(2) .0447(8) .004(2) .063(7) Uiso ? ? 1.00000 ? ?
H342b .425(2) .0964(8) .020(2) .070(8) Uiso ? ? 1.00000 ? ?
H342c .4337(18) .0569(7) .1164(19) .049(6) Uiso ? ? 1.00000 ? ?
H343a .629(2) .0627(8) -.025(2) .064(7) Uiso ? ? 1.00000 ? ?
H343b .743(2) .0868(7) .072(2) .061(7) Uiso ? ? 1.00000 ? ?
H343c .614(2) .1164(10) -.012(2) .095(10) Uiso ? ? 1.00000 ? ?
H344a .653(2) .0113(8) .143(2) .064(7) Uiso ? ? 1.00000 ? ?
H344b .626(2) .0290(7) .252(2) .051(7) Uiso ? ? 1.00000 ? ?
H344c .753(2) .0419(8) .235(2) .064(7) Uiso ? ? 1.00000 ? ?
H35 .4839(15) .1034(6) .2596(14) .024(5) Uiso ? ? 1.00000 ? ?
H3a .4695(15) .1891(6) .4227(14) .023(5) Uiso ? ? 1.00000 ? ?
H3b .4234(15) .1404(6) .3864(14) .022(4) Uiso ? ? 1.00000 ? ?
H411a 1.1002(18) .2751(6) .5861(16) .037(5) Uiso ? ? 1.00000 ? ?
H411b 1.0154(16) .3054(6) .6277(16) .034(5) Uiso ? ? 1.00000 ? ?
H413 .901(2) .3335(8) .287(2) .065(7) Uiso ? ? 1.00000 ? ?
H43 1.1684(16) .1406(6) .7609(16) .034(5) Uiso ? ? 1.00000 ? ?
H442a 1.294(2) .0496(9) .638(2) .084(9) Uiso ? ? 1.00000 ? ?
H442b 1.293(3) .0930(10) .717(3) .105(12) Uiso ? ? 1.00000 ? ?
H442c 1.2667(19) .0942(7) .556(2) .050(7) Uiso ? ? 1.00000 ? ?
H443a 1.126(2) .0226(8) .696(2) .062(7) Uiso ? ? 1.00000 ? ?
H443b 1.000(3) .0530(11) .668(3) .127(13) Uiso ? ? 1.00000 ? ?
H443c 1.142(2) .0690(8) .771(2) .082(9) Uiso ? ? 1.00000 ? ?
H444a 1.105(2) .0242(8) .495(2) .061(7) Uiso ? ? 1.00000 ? ?
H444b 1.098(2) .0691(9) .418(2) .085(9) Uiso ? ? 1.00000 ? ?
H444c .982(3) .0516(9) .458(2) .085(9) Uiso ? ? 1.00000 ? ?
H45 .9736(16) .1252(6) .4118(16) .032(5) Uiso ? ? 1.00000 ? ?
H4a .8436(15) .2289(6) .3645(15) .027(5) Uiso ? ? 1.00000 ? ?
H4b .8938(14) .1955(5) .2960(14) .019(4) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 200 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 240 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
C11 O11 H11 . . . 114.6(14) ?
O11 C11 C12 . . . 116.10(14) ?
O11 C11 C16 . . . 123.43(17) ?
C12 C11 C16 . . . 120.47(14) ?
C11 C12 C13 . . . 119.05(15) ?
C11 C12 C2 . . . 119.25(13) ?
C13 C12 C2 . . . 121.48(17) ?
C12 C13 C14 . . . 122.46(18) ?
C12 C13 H13 . . . 118.0(9) ?
C14 C13 H13 . . . 119.6(9) ?
C13 C14 C141 . . . 120.94(17) ?
C13 C14 C15 . . . 116.75(14) ?
C141 C14 C15 . . . 122.30(15) ?
C14 C141 C142 . . . 109.39(16) ?
C14 C141 C143 . . . 110.95(14) ?
C14 C141 C144 . . . 111.67(18) ?
C142 C141 C143 . . . 109.1(2) ?
C142 C141 C144 . . . 108.07(17) ?
C143 C141 C144 . . . 107.54(19) ?
C141 C142 H142a . . . 108.5(13) ?
C141 C142 H142b . . . 110.2(13) ?
C141 C142 H142c . . . 110.6(15) ?
H142a C142 H142b . . . 108(2) ?
H142a C142 H142c . . . 111.6(17) ?
H142b C142 H142c . . . 108(2) ?
C141 C143 H143a . . . 108.9(13) ?
C141 C143 H143b . . . 111(2) ?
C141 C143 H143c . . . 109.0(16) ?
H143a C143 H143b . . . 112(2) ?
H143a C143 H143c . . . 108(2) ?
H143b C143 H143c . . . 108(2) ?
C141 C144 H144a . . . 110.2(15) ?
C141 C144 H144b . . . 112.3(15) ?
C141 C144 H144c . . . 109.8(13) ?
H144a C144 H144b . . . 108.3(17) ?
H144a C144 H144c . . . 108.1(18) ?
H144b C144 H144c . . . 108(2) ?
C14 C15 C16 . . . 122.80(16) ?
C14 C15 H15 . . . 119.9(11) ?
C16 C15 H15 . . . 117.3(11) ?
C11 C16 C15 . . . 118.45(17) ?
C11 C16 C1 . . . 121.14(14) ?
C15 C16 C1 . . . 120.29(16) ?
C16 C1 C42 . . . 110.78(15) ?
C16 C1 H1a . . . 109.9(12) ?
C16 C1 H1b . . . 108.0(12) ?
C42 C1 H1a . . . 110.5(10) ?
C42 C1 H1b . . . 108.3(11) ?
H1a C1 H1b . . . 109.2(14) ?
C21 O21 C211 . . . 116.40(14) ?
O21 C21 C22 . . . 117.51(13) ?
O21 C21 C26 . . . 120.73(13) ?
C22 C21 C26 . . . 121.28(15) ?
O21 C211 C212 . . . 114.23(15) ?
O21 C211 H211a . . . 106.9(14) ?
O21 C211 H211b . . . 110.3(10) ?
C212 C211 H211a . . . 109.7(10) ?
C212 C211 H211b . . . 109.1(10) ?
H211a C211 H211b . . . 106.2(15) ?
C211 C212 C213 . . . 177.0(2) ?
C212 C213 H213 . . . 178.6(17) ?
C21 C22 C23 . . . 118.41(14) ?
C21 C22 C3 . . . 121.69(15) ?
C23 C22 C3 . . . 119.51(15) ?
C22 C23 C24 . . . 122.52(15) ?
C22 C23 H23 . . . 118.7(10) ?
C24 C23 H23 . . . 118.7(10) ?
C23 C24 C241 . . . 120.20(15) ?
C23 C24 C25 . . . 116.90(16) ?
C241 C24 C25 . . . 122.89(14) ?
C24 C241 C242 . . . 108.33(17) ?
C24 C241 C243 . . . 110.12(18) ?
C24 C241 C244 . . . 112.22(16) ?
C242 C241 C243 . . . 109.2(2) ?
C242 C241 C244 . . . 109.3(2) ?
C243 C241 C244 . . . 107.7(2) ?
C241 C242 H242a . . . 106.2(16) ?
C241 C242 H242b . . . 111.3(18) ?
C241 C242 H242c . . . 109.3(16) ?
H242a C242 H242b . . . 109(2) ?
H242a C242 H242c . . . 110(2) ?
H242b C242 H242c . . . 111(2) ?
C241 C243 H243a . . . 105.8(18) ?
C241 C243 H243b . . . 108.9(15) ?
C241 C243 H243c . . . 112.9(17) ?
H243a C243 H243b . . . 114(2) ?
H243a C243 H243c . . . 108.9(19) ?
H243b C243 H243c . . . 106(2) ?
C241 C244 H244a . . . 108.9(11) ?
C241 C244 H244b . . . 112.5(13) ?
C241 C244 H244c . . . 110.3(14) ?
H244a C244 H244b . . . 105(2) ?
H244a C244 H244c . . . 107(2) ?
H244b C244 H244c . . . 112(2) ?
C24 C25 C26 . . . 123.00(14) ?
C24 C25 H25 . . . 120.2(11) ?
C26 C25 H25 . . . 116.7(10) ?
C21 C26 C25 . . . 117.87(14) ?
C21 C26 C2 . . . 122.31(15) ?
C25 C26 C2 . . . 119.61(13) ?
C12 C2 C26 . . . 110.01(15) ?
C12 C2 H2a . . . 109.6(9) ?
C12 C2 H2b . . . 109.0(10) ?
C26 C2 H2a . . . 110.3(9) ?
C26 C2 H2b . . . 110.4(9) ?
H2a C2 H2b . . . 107.4(15) ?
C31 O31 H31 . . . 115.4(13) ?
O31 C31 C32 . . . 115.76(14) ?
O31 C31 C36 . . . 123.71(17) ?
C32 C31 C36 . . . 120.52(15) ?
C31 C32 C33 . . . 119.02(15) ?
C31 C32 C4 . . . 119.60(14) ?
C33 C32 C4 . . . 121.32(17) ?
C32 C33 C34 . . . 122.48(18) ?
C32 C33 H33 . . . 118.9(10) ?
C34 C33 H33 . . . 118.6(10) ?
C33 C34 C341 . . . 121.99(18) ?
C33 C34 C35 . . . 116.54(15) ?
C341 C34 C35 . . . 121.31(16) ?
C34 C341 C342 . . . 111.57(17) ?
C34 C341 C343 . . . 111.22(17) ?
C34 C341 C344 . . . 107.81(15) ?
C342 C341 C343 . . . 106.38(16) ?
C342 C341 C344 . . . 110.03(18) ?
C343 C341 C344 . . . 109.8(2) ?
C341 C342 H342a . . . 105.9(13) ?
C341 C342 H342b . . . 112.1(13) ?
C341 C342 H342c . . . 112.7(10) ?
H342a C342 H342b . . . 110.4(18) ?
H342a C342 H342c . . . 107(2) ?
H342b C342 H342c . . . 109(2) ?
C341 C343 H343a . . . 108.6(17) ?
C341 C343 H343b . . . 108.2(15) ?
C341 C343 H343c . . . 110.2(19) ?
H343a C343 H343b . . . 107(2) ?
H343a C343 H343c . . . 108(2) ?
H343b C343 H343c . . . 114(2) ?
C341 C344 H344a . . . 112.0(13) ?
C341 C344 H344b . . . 109.4(12) ?
C341 C344 H344c . . . 110.3(13) ?
H344a C344 H344b . . . 105(2) ?
H344a C344 H344c . . . 106(2) ?
H344b C344 H344c . . . 113.6(19) ?
C34 C35 C36 . . . 123.17(16) ?
C34 C35 H35 . . . 120.2(12) ?
C36 C35 H35 . . . 116.7(12) ?
C31 C36 C35 . . . 118.25(17) ?
C31 C36 C3 . . . 120.91(15) ?
C35 C36 C3 . . . 120.74(15) ?
C22 C3 C36 . . . 110.34(14) ?
C22 C3 H3a . . . 110.6(9) ?
C22 C3 H3b . . . 109.3(10) ?
C36 C3 H3a . . . 110.3(12) ?
C36 C3 H3b . . . 108.1(12) ?
H3a C3 H3b . . . 108.1(14) ?
C41 O41 C411 . . . 115.70(14) ?
O41 C41 C42 . . . 118.38(14) ?
O41 C41 C46 . . . 119.90(12) ?
C42 C41 C46 . . . 121.44(15) ?
O41 C411 C412 . . . 110.67(13) ?
O41 C411 H411a . . . 110.6(11) ?
O41 C411 H411b . . . 106.5(13) ?
C412 C411 H411a . . . 110.0(12) ?
C412 C411 H411b . . . 110.1(11) ?
H411a C411 H411b . . . 108.9(15) ?
C411 C412 C413 . . . 179.4(2) ?
C412 C413 H413 . . . 177.8(18) ?
C1 C42 C41 . . . 121.67(15) ?
C1 C42 C43 . . . 119.88(14) ?
C41 C42 C43 . . . 118.34(15) ?
C42 C43 C44 . . . 122.64(14) ?
C42 C43 H43 . . . 116.4(11) ?
C44 C43 H43 . . . 120.9(11) ?
C43 C44 C441 . . . 120.07(14) ?
C43 C44 C45 . . . 116.97(16) ?
C441 C44 C45 . . . 122.95(15) ?
C44 C441 C442 . . . 109.71(18) ?
C44 C441 C443 . . . 108.7(2) ?
C44 C441 C444 . . . 112.28(15) ?
C442 C441 C443 . . . 109.7(2) ?
C442 C441 C444 . . . 109.7(3) ?
C443 C441 C444 . . . 106.7(2) ?
C441 C442 H442a . . . 108.9(16) ?
C441 C442 H442b . . . 105(2) ?
C441 C442 H442c . . . 98.9(11) ?
H442a C442 H442b . . . 109(2) ?
H442a C442 H442c . . . 106(2) ?
H442b C442 H442c . . . 129(2) ?
C441 C443 H443a . . . 112.0(16) ?
C441 C443 H443b . . . 113.6(18) ?
C441 C443 H443c . . . 108.7(17) ?
H443a C443 H443b . . . 105(2) ?
H443a C443 H443c . . . 106.7(18) ?
H443b C443 H443c . . . 110(3) ?
C441 C444 H444a . . . 108.8(12) ?
C441 C444 H444b . . . 108.8(14) ?
C441 C444 H444c . . . 110.8(16) ?
H444a C444 H444b . . . 109(2) ?
H444a C444 H444c . . . 106(2) ?
H444b C444 H444c . . . 113(2) ?
C44 C45 C46 . . . 122.72(16) ?
C44 C45 H45 . . . 121.0(10) ?
C46 C45 H45 . . . 116.3(10) ?
C41 C46 C45 . . . 117.85(13) ?
C41 C46 C4 . . . 122.59(15) ?
C45 C46 C4 . . . 119.46(14) ?
C32 C4 C46 . . . 111.06(15) ?
C32 C4 H4a . . . 109.2(11) ?
C32 C4 H4b . . . 107.9(9) ?
C46 C4 H4a . . . 111.1(9) ?
C46 C4 H4b . . . 109.7(8) ?
H4a C4 H4b . . . 107.7(15) ?
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
O11 C11 . . 1.3700(18) ?
O11 H11 . . .90(3) ?
C11 C12 . . 1.398(3) ?
C11 C16 . . 1.396(2) ?
C12 C13 . . 1.387(2) ?
C12 C2 . . 1.515(2) ?
C13 C14 . . 1.399(2) ?
C13 H13 . . 1.00(2) ?
C14 C141 . . 1.533(2) ?
C14 C15 . . 1.392(3) ?
C141 C142 . . 1.533(3) ?
C141 C143 . . 1.528(3) ?
C141 C144 . . 1.522(3) ?
C142 H142a . . 1.01(2) ?
C142 H142b . . 1.03(3) ?
C142 H142c . . 1.08(3) ?
C143 H143a . . .97(2) ?
C143 H143b . . 1.03(3) ?
C143 H143c . . 1.05(3) ?
C144 H144a . . 1.02(2) ?
C144 H144b . . 1.01(3) ?
C144 H144c . . 1.02(2) ?
C15 C16 . . 1.397(2) ?
C15 H15 . . .99(2) ?
C16 C1 . . 1.518(3) ?
C1 C42 . . 1.519(2) ?
C1 H1a . . 1.02(2) ?
C1 H1b . . 1.013(17) ?
O21 C21 . . 1.395(2) ?
O21 C211 . . 1.440(2) ?
C21 C22 . . 1.399(2) ?
C21 C26 . . 1.394(2) ?
C211 C212 . . 1.470(2) ?
C211 H211a . . .98(2) ?
C211 H211b . . 1.01(2) ?
C212 C213 . . 1.177(3) ?
C213 H213 . . .93(2) ?
C22 C23 . . 1.384(2) ?
C22 C3 . . 1.520(2) ?
C23 C24 . . 1.397(2) ?
C23 H23 . . .965(17) ?
C24 C241 . . 1.533(3) ?
C24 C25 . . 1.391(2) ?
C241 C242 . . 1.534(4) ?
C241 C243 . . 1.532(4) ?
C241 C244 . . 1.527(3) ?
C242 H242a . . .98(3) ?
C242 H242b . . 1.07(2) ?
C242 H242c . . 1.03(4) ?
C243 H243a . . 1.03(3) ?
C243 H243b . . 1.09(3) ?
C243 H243c . . 1.01(2) ?
C244 H244a . . 1.03(3) ?
C244 H244b . . 1.02(3) ?
C244 H244c . . 1.06(3) ?
C25 C26 . . 1.391(2) ?
C25 H25 . . .967(16) ?
C26 C2 . . 1.526(2) ?
C2 H2a . . .99(2) ?
C2 H2b . . 1.000(17) ?
O31 C31 . . 1.367(2) ?
O31 H31 . . .86(3) ?
C31 C32 . . 1.401(3) ?
C31 C36 . . 1.397(2) ?
C32 C33 . . 1.389(2) ?
C32 C4 . . 1.516(2) ?
C33 C34 . . 1.397(2) ?
C33 H33 . . .98(2) ?
C34 C341 . . 1.533(2) ?
C34 C35 . . 1.397(3) ?
C341 C342 . . 1.531(3) ?
C341 C343 . . 1.536(4) ?
C341 C344 . . 1.520(3) ?
C342 H342a . . 1.02(3) ?
C342 H342b . . 1.07(2) ?
C342 H342c . . 1.01(3) ?
C343 H343a . . 1.00(2) ?
C343 H343b . . 1.04(2) ?
C343 H343c . . 1.09(3) ?
C344 H344a . . 1.01(3) ?
C344 H344b . . 1.02(3) ?
C344 H344c . . 1.03(2) ?
C35 C36 . . 1.394(2) ?
C35 H35 . . .976(18) ?
C36 C3 . . 1.517(3) ?
C3 H3a . . 1.007(19) ?
C3 H3b . . .999(16) ?
O41 C41 . . 1.398(2) ?
O41 C411 . . 1.445(2) ?
C41 C42 . . 1.399(2) ?
C41 C46 . . 1.392(2) ?
C411 C412 . . 1.468(2) ?
C411 H411a . . 1.01(2) ?
C411 H411b . . .99(2) ?
C412 C413 . . 1.173(3) ?
C413 H413 . . .92(2) ?
C42 C43 . . 1.383(3) ?
C43 C44 . . 1.395(2) ?
C43 H43 . . .979(17) ?
C44 C441 . . 1.531(3) ?
C44 C45 . . 1.396(2) ?
C441 C442 . . 1.528(4) ?
C441 C443 . . 1.544(4) ?
C441 C444 . . 1.526(3) ?
C442 H442a . . 1.03(3) ?
C442 H442b . . 1.03(3) ?
C442 H442c . . 1.07(3) ?
C443 H443a . . 1.04(3) ?
C443 H443b . . 1.13(4) ?
C443 H443c . . 1.06(3) ?
C444 H444a . . 1.00(3) ?
C444 H444b . . 1.06(3) ?
C444 H444c . . 1.06(3) ?
C45 C46 . . 1.395(2) ?
C45 H45 . . .966(18) ?
C46 C4 . . 1.518(2) ?
C4 H4a . . .99(2) ?
C4 H4b . . 1.01(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4415061
