#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004919
loop_
_publ_author_name
'Mentzafos, D.'
'Mavridis, I. M.'
'Hursthouse, M. B.'
_publ_contact_author
;
    Irene M. Mavridis
    Institute of Physical Chemistry
    NCSR Democritos
    Aghia Paraskevi
    15310 Athens
    Greece
;
_publ_section_title
;
 β-Cyclodextrin (Z)-9-Dodecen-1-ol 2:1 Complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1220
_journal_page_last               1223
_journal_paper_doi               10.1107/S0108270195014703
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'C42 H70 O35, 0.5C12 H24 O, 9.6H2 O1, 0.53C2 H6 O1'
_chemical_formula_moiety
'C42 H70 O35,0.5(C12 H24 O),9.6(H2 O1),0.53(C2 H6 O1)'
_chemical_formula_structural
;
C42 H70 O35 (C12 H24 O)0.5 (H2 0)9.6 (C2 H6 O)0.53
;
_chemical_formula_sum            'C49 H104 O46'
_chemical_formula_weight         1429.2
_chemical_name_common            'β-Cyclodextrin-Z-9-dodecenol complex'
_chemical_name_systematic
;
cyclomaltoheptaose-Z-9-dodecen-1-ol complex
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.238(5)
_cell_length_b                   24.477(3)
_cell_length_c                   15.79(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     7008(9)
_computing_cell_refinement       'MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_data_collection       'MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_data_reduction        'MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_molecular_graphics    ' O (Jones & Kjeldgaad, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'isomorphic method (Mavridis et al, 1991)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST TV area diffractometer'
_diffrn_measurement_method
' ω steps of 0.2° (190° range at χ = 0, 2x70° range at χ = 90°)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.071069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.2531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10959
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.272
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3.1(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.596
_refine_ls_goodness_of_fit_obs   0.732
_refine_ls_hydrogen_treatment
' H riding on C atoms. U's 1.2 x that of the C atom'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     869
_refine_ls_number_reflns         9550
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.616
_refine_ls_restrained_S_obs      0.733
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_obs          0.0679
_refine_ls_shift/esd_max         0.927
_refine_ls_shift/esd_mean        0.094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.2204
_refine_ls_wR_factor_obs         0.1842
_reflns_number_observed          4589
_reflns_number_total             9567
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1191.cif
_cod_data_source_block           zdol
_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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '-150(2)' was changed to
'123(2)' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '-150(2)' was changed to
'123(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'unit weights' was changed to
'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7008.(9)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2004919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
C11 1 .4407(3) .7712(3) .2450(4) .045(2) Uani d . C
H11 1 .4662(3) .8055(3) .2427(4) .054 Uiso calc R H
C21 1 .4025(3) .7762(3) .3131(4) .042(2) Uani d . C
H21 1 .3682(3) .8071(3) .2961(4) .051 Uiso calc R H
O21 1 .4548(2) .7872(3) .3988(3) .0460(10) Uani d . O
C31 1 .3593(3) .7259(3) .3145(4) .0360(10) Uani d . C
H31 1 .3933(3) .6948(3) .3330(4) .043 Uiso calc R H
O31 1 .3183(2) .7312(3) .3764(3) .0440(10) Uani d . O
C41 1 .3054(4) .7152(3) .2202(4) .043(2) Uani d . C
H41 1 .2695(4) .7450(3) .2021(4) .052 Uiso calc R H
C51 1 .3460(4) .7099(4) .1540(5) .050(2) Uani d . C
H51 1 .3801(4) .6790(4) .1722(5) .060 Uiso calc R H
C61 1 .2997(6) .7022(5) .0579(5) .098(4) Uani d . C
O61A .76 .2577(5) .7410(4) .0242(6) .087(2) Uiso d P O
O61B .24 .3162(8) .7107(7) -.0108(11) .033(4) Uiso d P O
O51 1 .3893(3) .7595(3) .1574(3) .0550(10) Uani d . O
O41 1 .2679(2) .6646(3) .2241(3) .0380(10) Uani d . O
C12 1 .1906(3) .6638(3) .1865(4) .0390(10) Uani d . C
H12 1 .1719(3) .7010(3) .1716(4) .047 Uiso calc R H
C22 1 .1613(4) .6396(3) .2579(5) .046(2) Uani d . C
H22 1 .1073(4) .6393(3) .2336(5) .055 Uiso calc R H
O22 1 .1838(3) .6735(3) .3369(3) .0500(10) Uani d . O
C32 1 .1875(4) .5818(3) .2790(4) .0390(10) Uani d . C
H32 1 .2414(4) .5811(3) .3043(4) .047 Uiso calc R H
O32 1 .1562(3) .5586(3) .3427(3) .0500(10) Uani d . O
C42 1 .1618(3) .5486(3) .1929(4) .0390(10) Uani d . C
H42 1 .1079(3) .5469(3) .1687(4) .047 Uiso calc R H
C52 1 .1932(4) .5742(3) .1246(4) .043(2) Uani d . C
H52 1 .2472(4) .5740(3) .1496(4) .052 Uiso calc R H
C62 1 .1694(5) .5472(4) .0343(5) .062(2) Uani d . C
H62A 1 .1896(5) .5671(4) -.0053(5) .075 Uiso calc R H
H62B 1 .1888(5) .5102(4) .0404(5) .075 Uiso calc R H
O62 1 .0924(4) .5454(3) -.0041(4) .086(2) Uani d . O
O52 1 .1674(2) .6305(3) .1082(3) .0460(10) Uani d . O
O42 1 .1929(2) .4954(3) .2145(3) .0400(10) Uani d . O
C13 1 .1438(3) .4487(3) .1899(4) .041(2) Uani d . C
H13 1 .0926(3) .4612(3) .1737(4) .050 Uiso calc R H
C23 1 .1626(3) .4129(3) .2737(4) .0400(10) Uani d . C
H23 1 .1299(3) .3810(3) .2601(4) .048 Uiso calc R H
O23 1 .1507(3) .4429(3) .3465(3) .0500(10) Uani d . O
C33 1 .2409(4) .3932(3) .2996(4) .043(2) Uani d . C
H33 1 .2746(4) .4245(3) .3158(4) .051 Uiso calc R H
O33 1 .2563(3) .3567(3) .3739(3) .0480(10) Uani d . O
C43 1 .2506(3) .3633(3) .2192(4) .0400(10) Uani d . C
H43 1 .2216(3) .3295(3) .2083(4) .048 Uiso calc R H
C53 1 .2253(3) .3989(3) .1340(4) .0400(10) Uani d . C
H53 1 .2597(3) .4295(3) .1422(4) .048 Uiso calc R H
C63 1 .2227(4) .3687(4) .0509(4) .047(2) Uani d . C
H63A 1 .2102(4) .3939(4) .0006(4) .056 Uiso calc R H
H63B 1 .2710(4) .3536(4) .0584(4) .056 Uiso calc R H
O63 1 .1696(3) .3256(3) .0317(3) .0560(10) Uani d . O
O53 1 .1530(2) .4203(3) .1178(3) .0400(10) Uani d . O
O43 1 .3259(2) .3503(3) .2417(3) .0490(10) Uani d . O
C14 1 .3453(4) .2955(4) .2287(4) .055(2) Uani d . C
H14 1 .3011(4) .2725(4) .2114(4) .066 Uiso calc R H
C24 1 .3987(4) .2758(4) .3169(5) .054(2) Uani d . C
H24 1 .4094(4) .2373(4) .3095(5) .065 Uiso calc R H
O24 1 .3641(2) .2784(3) .3840(3) .0470(10) Uani d . O
C34 1 .4693(3) .3060(4) .3423(4) .046(2) Uani d . C
H34 1 .4598(3) .3444(4) .3523(4) .055 Uiso calc R H
O34 1 .5220(3) .2847(3) .4231(3) .0530(10) Uani d . O
C44 1 .5009(4) .3029(4) .2673(5) .058(2) Uani d . C
H44 1 .5139(4) .2651(4) .2589(5) .069 Uiso calc R H
C54 1 .4456(5) .3244(6) .1815(6) .103(4) Uani d . C
H54 1 .4350(5) .3628(6) .1900(6) .124 Uiso calc R H
C64 1 .4725(9) .3194(7) .0960(12) .149(5) Uiso d . C
O64A .76 .4942(10) .2728(8) .0892(12) .186(6) Uiso d P O
O64B .24 .4074(10) .3085(8) .0163(13) .047(4) Uiso d P O
O54 1 .3784(3) .2933(4) .1605(3) .092(2) Uani d . O
O44 1 .5665(3) .3374(3) .2912(3) .0560(10) Uani d . O
C15 1 .6322(4) .3136(4) .2864(5) .047(2) Uani d . C
H15 1 .6240(4) .2742(4) .2761(5) .057 Uiso calc R H
C25 1 .6911(4) .3219(3) .3767(5) .049(2) Uani d . C
H25 1 .7363(4) .3040(3) .3755(5) .058 Uiso calc R H
O25 1 .6706(3) .2982(3) .4474(3) .0540(10) Uani d . O
C35 1 .7066(4) .3822(4) .3919(4) .046(2) Uani d . C
H35 1 .6625(4) .4006(4) .3956(4) .056 Uiso calc R H
O35 1 .7667(3) .3922(3) .4722(3) .0510(10) Uani d . O
C45 1 .7272(4) .4063(3) .3150(5) .048(2) Uani d . C
H45 1 .7751(4) .3920(3) .3162(5) .058 Uiso calc R H
C55 1 .6679(4) .3934(4) .2235(5) .053(2) Uani d . C
H55 1 .6226(4) .4131(4) .2194(5) .063 Uiso calc R H
C65 1 .6899(5) .4079(5) .1431(6) .078(3) Uani d . C
O65A .77 .7524(6) .3737(5) .1491(7) .112(3) Uiso d P O
O65B .23 .6326(8) .4066(7) .0551(12) .032(4) Uiso d P O
O55 1 .6525(3) .3357(3) .2157(3) .0540(10) Uani d . O
O45 1 .7316(3) .4643(3) .3275(3) .0510(10) Uani d . O
C16 1 .7957(4) .4916(4) .3249(5) .054(2) Uani d . C
H16 1 .8327(4) .4640(4) .3253(5) .065 Uiso calc R H
C26 1 .8256(4) .5255(4) .4093(5) .056(2) Uani d . C
H26 1 .8717(4) .5423(4) .4091(5) .068 Uiso calc R H
O26 1 .8417(3) .4932(3) .4888(4) .0570(10) Uani d . O
C36 1 .7715(3) .5713(3) .4076(4) .0400(10) Uani d . C
H36 1 .7255(3) .5553(3) .4096(4) .048 Uiso calc R H
O36 1 .8012(2) .6060(3) .4837(3) .0470(10) Uani d . O
C46 1 .7553(4) .6040(3) .3221(5) .045(2) Uani d . C
H46 1 .7999(4) .6233(3) .3218(5) .054 Uiso calc R H
C56 1 .7286(5) .5666(4) .2414(5) .058(2) Uani d . C
H56 1 .6817(5) .5501(4) .2396(5) .069 Uiso calc R H
C66 1 .7175(8) .5965(5) .1523(6) .105(4) Uani d . C
O66A .33 .8043(8) .6072(7) .1621(10) .057(4) Uiso d P O
O66B .33 .6869(12) .5692(9) .0777(15) .097(6) Uiso d P O
O66C .33 .7583(10) .6382(8) .1483(13) .075(5) Uiso d P O
O56 1 .7824(3) .5232(3) .2484(4) .068(2) Uani d . O
O46 1 .6987(2) .6426(3) .3194(3) .0410(10) Uani d . O
C17 1 .7129(4) .6984 .3120(4) .044(2) Uani d . C
H17 1 .7652(4) .7033 .3197(4) .053 Uiso calc R H
C27 1 .6953(4) .7286(3) .3871(4) .047(2) Uani d . C
H27 1 .7043(4) .7676(3) .3820(4) .056 Uiso calc R H
O27 1 .7429(3) .7099(3) .4726(3) .0480(10) Uani d . O
C37 1 .6156(3) .7209(3) .3772(4) .0400(10) Uani d . C
H37 1 .6053(3) .6821(3) .3826(4) .047 Uiso calc R H
O37 1 .5990(2) .7517(3) .4450(3) .0460(10) Uani d . O
C47 1 .5703(3) .7419(3) .2849(4) .040(2) Uani d . C
H47 1 .5759(3) .7816(3) .2822(4) .048 Uiso calc R H
C57 1 .5911(3) .7147(3) .2101(4) .045(2) Uani d . C
H57 1 .5781(3) .6759(3) .2079(4) .054 Uiso calc R H
C67 1 .5542(4) .7396(4) .1175(5) .054(2) Uani d . C
H67A 1 .5734(4) .7223(4) .0746(5) .065 Uiso calc R H
H67B 1 .5016(4) .7327(4) .0984(5) .065 Uiso calc R H
O67 1 .5671(2) .7968(3) .1186(3) .0600(10) Uani d . O
O57 1 .6697(2) .7194(3) .2276(3) .0480(10) Uani d . O
O47 1 .4934(2) .7283(3) .2727(3) .0410(10) Uani d . O
OET .53 .429(3) .203(2) .057(4) .45(3) Uiso d PD O
CET1O .53 .3700(10) .1830(10) .075(2) .115(7) Uiso d PD C
CET2O .53 .331(2) .1931(13) .139(2) .150(10) Uiso d PD C
OW61A .31 .3595(13) .2758(10) -.0627(12) .100(8) Uani d P O
OW62A 1 .0000 .4599(3) .0000 .050(2) Uani d S O
OW62B 1 .5000 .1332(8) .0000 .208(9) Uani d S O
OW62C 1 .4235(6) .0265(4) .1831(6) .140(3) Uani d . O
OW63 1 .0446(2) .3723(3) .9168(3) .0490(10) Uani d . O
OW64A .29 .471(2) .1826(17) .152(3) .22(3) Uani d P O
OW65A 1 .1052(3) .4188(3) .7975(4) .077(2) Uani d . O
OW66C .29 .4110(17) .1374(12) .213(2) .118(9) Uiso d P O
OW21 1 .0887(3) .3731(3) .5262(4) .080(2) Uani d . O
OW22 .62 .4411(9) .1745(7) .6189(13) .164(7) Uani d P O
OW23 .74 .0243(4) .3948(4) .3403(6) .082(2) Uani d P O
OW24 .85 .4097(4) .1793(4) .4666(8) .119(4) Uani d P O
OW26 1 .0000 .4765(6) .5000 .139(5) Uani d S O
OW32 1 .4870(5) .0415(6) .6362(9) .184(5) Uani d . O
OG .25 .4590 .6150 1.0380 .19(2) Uiso d P O
CG1 .25 .4990 .6030 .9820 .34(4) Uiso d P C
CG2 .25 .5470 .5590 .9550 .17(2) Uiso d P C
CG3 .25 .5180 .5430 .8520 .150(10) Uiso d P C
CG4 .50 .5600 .5040 .8050 .27(2) Uiso d P C
CG5 .50 .6070 .5120 .7380 .31(3) Uiso d P C
CG6 .50 .6030 .5050 .6360 .37(3) Uiso d P C
CG7 .50 .5510 .4630 .5780 .32(3) Uiso d P C
CG8 .50 .5890 .4550 .5080 .29(3) Uiso d P C
CG9 .50 .6500 .4960 .5140 .200(10) Uiso d P C
CG10 .50 .6400 .5510 .5160 .51(6) Uiso d P C
CG11 .50 .5880 .5980 .5210 .28(2) Uiso d P C
CG12 .50 .5140 .6280 .4710 .26(2) Uiso d P C
CX2 .25 .6820 .4840 .9430 .16(2) Uiso d P C
CX3 .25 .6060 .5090 .8960 .23(4) Uiso d P C
HO21 1 .4429 .8248 .4255 .200 Uiso d . H
HO61 1 .2268 .7682 .0419 .200 Uiso d . H
HO33 1 .2035 .3654 .4042 .200 Uiso d . H
HO63 1 .1798 .2960 -0.0050 .200 Uiso d . H
HO64 1 .4842 .2371 .0924 .200 Uiso d . H
HO25 1 .6978 .2623 .4763 .200 Uiso d . H
HO67 1 .6179 .8057 .1186 .200 Uiso d . H
HW32 1 .0231 .5194 .4249 .200 Uiso d . H
HW22 .69 .0409 .6767 .3380 .200 Uiso d P H
HW65A 1 -0.0916 .4629 .1746 .200 Uiso d . H
HW23 .74 -0.0028 .4248 .6260 .200 Uiso d P H
HW21 1 .1009 .3584 .4769 .200 Uiso d . H
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 for Crystallography (1992, Vol C Tables 4.2.6.8
and 6.1.1.4)
;
H H 0.0000 0.0000
;International Tables for Crystallography (1992, Vol C Tables 4.2.6.8
and 6.1.1.4)
;
O O 0.0106 0.0060
;International Tables for Crystallography (1992, 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
O47 C11 O51 . . 109.9(5)
O47 C11 C21 . . 108.1(5)
O51 C11 C21 . . 111.4(5)
O21 C21 C31 . . 111.4(5)
O21 C21 C11 . . 109.9(5)
C31 C21 C11 . . 110.6(5)
O31 C31 C21 . . 111.5(5)
O31 C31 C41 . . 109.0(5)
C21 C31 C41 . . 109.2(5)
O41 C41 C51 . . 109.8(5)
O41 C41 C31 . . 107.0(5)
C51 C41 C31 . . 110.5(5)
O51 C51 C61 . . 106.3(6)
O51 C51 C41 . . 109.0(6)
C61 C51 C41 . . 116.4(7)
O61A C61 O61B . . 79.5(10)
O61A C61 C51 . . 114.8(11)
O61B C61 C51 . . 128.6(10)
C61 O61A O61B . . 50.2(8)
C61 O61B O61A . . 50.3(8)
C11 O51 C51 . . 113.6(5)
C12 O41 C41 . . 117.9(4)
O41 C12 O52 . . 110.8(5)
O41 C12 C22 . . 106.9(5)
O52 C12 C22 . . 109.4(5)
O22 C22 C32 . . 111.7(5)
O22 C22 C12 . . 109.6(5)
C32 C22 C12 . . 110.4(5)
O32 C32 C22 . . 109.7(5)
O32 C32 C42 . . 109.0(5)
C22 C32 C42 . . 108.7(5)
O42 C42 C32 . . 106.9(5)
O42 C42 C52 . . 107.9(5)
C32 C42 C52 . . 109.0(5)
O52 C52 C62 . . 105.7(5)
O52 C52 C42 . . 108.6(5)
C62 C52 C42 . . 115.0(6)
O62 C62 C52 . . 111.6(7)
C12 O52 C52 . . 113.4(5)
C42 O42 C13 . . 118.2(4)
O53 C13 O42 . . 111.2(5)
O53 C13 C23 . . 111.3(5)
O42 C13 C23 . . 106.0(5)
O23 C23 C33 . . 110.9(5)
O23 C23 C13 . . 110.0(5)
C33 C23 C13 . . 110.3(5)
O33 C33 C23 . . 109.8(5)
O33 C33 C43 . . 109.5(5)
C23 C33 C43 . . 108.4(5)
O43 C43 C33 . . 107.4(5)
O43 C43 C53 . . 110.3(5)
C33 C43 C53 . . 111.3(5)
O53 C53 C63 . . 106.2(5)
O53 C53 C43 . . 111.6(5)
C63 C53 C43 . . 113.4(5)
O63 C63 C53 . . 111.2(5)
C13 O53 C53 . . 114.8(5)
C43 O43 C14 . . 118.3(5)
O54 C14 O43 . . 110.5(7)
O54 C14 C24 . . 110.4(6)
O43 C14 C24 . . 107.3(6)
O24 C24 C34 . . 113.0(6)
O24 C24 C14 . . 109.2(6)
C34 C24 C14 . . 111.8(6)
O34 C34 C24 . . 111.8(5)
O34 C34 C44 . . 109.3(5)
C24 C34 C44 . . 109.8(6)
O44 C44 C34 . . 108.1(6)
O44 C44 C54 . . 108.7(7)
C34 C44 C54 . . 109.9(6)
O54 C54 C44 . . 109.4(9)
O54 C54 C64 . . 106.5(9)
C44 C54 C64 . . 113.6(9)
O64A C64 O64B . . 88.5(16)
O64A C64 C54 . . 110.9(16)
O64B C64 C54 . . 108.2(13)
C64 O64B O61AW . . 155.9(19)
C14 O54 C54 . . 113.6(6)
C15 O44 C44 . . 117.3(6)
O55 C15 O44 . . 111.9(5)
O55 C15 C25 . . 112.1(6)
O44 C15 C25 . . 107.2(5)
O25 C25 C15 . . 111.5(6)
O25 C25 C35 . . 111.4(5)
C15 C25 C35 . . 109.2(6)
O35 C35 C25 . . 111.7(5)
O35 C35 C45 . . 107.1(5)
C25 C35 C45 . . 110.1(5)
O45 C45 C35 . . 107.2(5)
O45 C45 C55 . . 108.9(5)
C35 C45 C55 . . 111.1(6)
O55 C55 C65 . . 105.5(7)
O55 C55 C45 . . 110.3(5)
C65 C55 C45 . . 114.3(7)
O65A C65 O65B . . 113.5(10)
O65A C65 C55 . . 105.7(7)
O65B C65 C55 . . 117.5(9)
C15 O55 C55 . . 114.4(5)
C16 O45 C45 . . 118.5(5)
O56 C16 O45 . . 112.4(6)
O56 C16 C26 . . 111.7(6)
O45 C16 C26 . . 108.2(5)
O26 C26 C16 . . 112.3(6)
O26 C26 C36 . . 111.7(5)
C16 C26 C36 . . 109.4(6)
O36 C36 C46 . . 110.0(5)
O36 C36 C26 . . 110.2(5)
C46 C36 C26 . . 110.0(5)
O46 C46 C36 . . 107.7(5)
O46 C46 C56 . . 109.5(6)
C36 C46 C56 . . 110.0(5)
O56 C56 C46 . . 110.1(6)
O56 C56 C66 . . 107.1(7)
C46 C56 C66 . . 112.7(7)
O66B C66 O66C . . 117.0(15)
O66B C66 C56 . . 117.6(12)
O66C C66 C56 . . 121.1(12)
O66B C66 O66A . . 107.6(14)
O66C C66 O66A . . 43.1(10)
C56 C66 O66A . . 99.4(9)
O66C O66A C66 . . 52.0(11)
O66A O66C C66 . . 84.8(16)
C16 O56 C56 . . 113.0(5)
C17 O46 C46 . . 118.4(5)
O46 C17 O57 . . 111.3(5)
O46 C17 C27 . . 107.8(5)
O57 C17 C27 . . 110.0(5)
O27 C27 C37 . . 111.6(6)
O27 C27 C17 . . 109.9(5)
C37 C27 C17 . . 110.0(5)
O37 C37 C27 . . 109.4(5)
O37 C37 C47 . . 109.9(5)
C27 C37 C47 . . 107.3(5)
O47 C47 C37 . . 106.3(5)
O47 C47 C57 . . 108.4(5)
C37 C47 C57 . . 112.4(5)
O57 C57 C47 . . 110.2(5)
O57 C57 C67 . . 105.8(5)
C47 C57 C67 . . 114.3(6)
O67 C67 C57 . . 111.0(6)
C17 O57 C57 . . 113.5(5)
C11 O47 C47 . . 117.3(4)
C1ET OET O64AW . . 83.(4)
OET C1ET C2ET . . 138.(4)
CG1 OG CG2 2_657 2_657 80.4
CG1 OG CG1 2_657 . 19.9
CG2 OG CG1 2_657 . 85.4
CG1 CG1 OG 2_657 2_657 122.2
CG1 CG1 OG 2_657 . 37.9
OG CG1 OG 2_657 . 144.7
CG1 CG1 CG2 2_657 . 115.6
OG CG1 CG2 2_657 . 60.4
OG CG1 CG2 . . 145.4
CG1 CG1 CG2 2_657 2_657 48.9
OG CG1 CG2 2_657 2_657 154.9
OG CG1 CG2 . 2_657 47.3
CG2 CG1 CG2 . 2_657 100.1
OG CG2 CG1 2_657 . 39.2
OG CG2 CG3 2_657 . 108.5
CG1 CG2 CG3 . . 114.3
OG CG2 CG1 2_657 2_657 47.3
CG1 CG2 CG1 . 2_657 15.5
CG3 CG2 CG1 . 2_657 128.3
CG2 CG3 CG4 . . 124.8
CG2 CG3 CX3 . . 75.8
CG4 CG3 CX3 . . 49.0
CX3 CG4 CG3 . . 73.6
CX3 CG4 CG5 . . 110.9
CG3 CG4 CG5 . . 135.8
CG6 CG5 CG4 . . 143.0
CG7 CG6 CG5 . . 118.9
CG6 CG7 CG8 . . 98.4
CG9 CG8 CG7 . . 114.6
CG10 CG9 CG8 . . 122.8
CG9 CG10 CG11 . . 146.8
CG10 CG11 CG12 . . 145.2
CG12 CG12 CG11 2_656 . 100.3
CG4 CX3 CX2 . . 129.0
CG4 CX3 CG3 . . 57.5
CX2 CX3 CG3 . . 173.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C11 O47 . 1.422(7)
C11 O51 . 1.434(8)
C11 C21 . 1.498(9)
C21 O21 . 1.416(7)
C21 C31 . 1.490(8)
C31 O31 . 1.453(7)
C31 C41 . 1.526(9)
C41 O41 . 1.445(7)
C41 C51 . 1.506(10)
C51 O51 . 1.464(7)
C51 C61 . 1.493(11)
C61 O61A . 1.246(14)
C61 O61B . 1.25(2)
O61A O61B . 1.59(2)
O41 C12 . 1.405(7)
C12 O52 . 1.421(8)
C12 C22 . 1.538(9)
C22 O22 . 1.439(8)
C22 C32 . 1.500(9)
C32 O32 . 1.448(7)
C32 C42 . 1.517(9)
C42 O42 . 1.426(7)
C42 C52 . 1.534(9)
C52 O52 . 1.460(8)
C52 C62 . 1.498(10)
C62 O62 . 1.401(10)
O42 C13 . 1.451(7)
C13 O53 . 1.395(7)
C13 C23 . 1.526(9)
C23 O23 . 1.447(7)
C23 C33 . 1.502(9)
C33 O33 . 1.425(7)
C33 C43 . 1.529(9)
C43 O43 . 1.408(8)
C43 C53 . 1.539(9)
C53 O53 . 1.427(7)
C53 C63 . 1.493(9)
C63 O63 . 1.429(8)
O43 C14 . 1.426(9)
C14 O54 . 1.423(9)
C14 C24 . 1.508(10)
C24 O24 . 1.428(9)
C24 C34 . 1.478(10)
C34 O34 . 1.436(8)
C34 C44 . 1.503(9)
C44 O44 . 1.460(9)
C44 C54 . 1.510(11)
C54 O54 . 1.440(13)
C54 C64 . 1.60(2)
C64 O64A . 1.23(2)
C64 O64B . 1.47(2)
O64B O61AW . 1.51(3)
O44 C15 . 1.416(7)
C15 O55 . 1.409(8)
C15 C25 . 1.509(10)
C25 O25 . 1.426(8)
C25 C35 . 1.508(10)
C35 O35 . 1.422(8)
C35 C45 . 1.518(9)
C45 O45 . 1.431(8)
C45 C55 . 1.545(10)
C55 O55 . 1.440(9)
C55 C65 . 1.507(11)
C65 O65A . 1.442(13)
C65 O65B . 1.46(2)
O45 C16 . 1.415(8)
C16 O56 . 1.384(9)
C16 C26 . 1.510(11)
C26 O26 . 1.425(9)
C26 C36 . 1.524(9)
C36 O36 . 1.426(8)
C36 C46 . 1.509(9)
C46 O46 . 1.432(8)
C46 C56 . 1.512(10)
C56 O56 . 1.462(9)
C56 C66 . 1.537(11)
C66 O66B . 1.31(2)
C66 O66C . 1.30(2)
C66 O66A . 1.65(2)
O66A O66C . 1.13(2)
O46 C17 . 1.405(7)
C17 O57 . 1.411(8)
C17 C27 . 1.528(10)
C27 O27 . 1.430(8)
C27 C37 . 1.500(9)
C37 O37 . 1.430(7)
C37 C47 . 1.517(9)
C47 O47 . 1.464(7)
C47 C57 . 1.521(9)
C57 O57 . 1.448(8)
C57 C67 . 1.523(9)
C67 O67 . 1.422(9)
OET C1ET . 1.35(5)
OET O64AW . 1.53(7)
C1ET C2ET . 1.46(3)
OG CG1 2_657 1.00
OG CG2 2_657 1.38
OG CG1 . 1.38
CG1 CG1 2_657 0.56
CG1 OG 2_657 1.00
CG1 CG2 . 1.57
CG1 CG2 2_657 1.88
CG2 OG 2_657 1.38
CG2 CG3 . 1.58
CG2 CG1 2_657 1.88
CG3 CG4 . 1.59
CG3 CX3 . 1.80
CG4 CX3 . 1.42
CG4 CG5 . 1.62
CG5 CG6 . 1.60
CG6 CG7 . 1.51
CG7 CG8 . 1.53
CG8 CG9 . 1.52
CG9 CG10 . 1.36
CG10 CG11 . 1.54
CG11 CG12 . 1.56
CG12 CG12 2_656 1.21
CX2 CX3 . 1.53
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_4
_geom_torsion
O47 C11 C21 O21 . . 58.6(6)
O51 C11 C21 O21 . . 179.5(5)
O47 C11 C21 C31 . . -64.7(6)
O51 C11 C21 C31 . . 56.1(7)
O21 C21 C31 O31 . . 60.9(6)
C11 C21 C31 O31 . . -176.6(5)
O21 C21 C31 C41 . . -178.6(5)
C11 C21 C31 C41 . . -56.1(6)
O31 C31 C41 O41 . . -61.0(6)
C21 C31 C41 O41 . . 177.0(5)
O31 C31 C41 C51 . . 179.5(5)
C21 C31 C41 C51 . . 57.5(7)
O41 C41 C51 O51 . . -174.6(5)
C31 C41 C51 O51 . . -56.8(7)
O41 C41 C51 C61 . . 65.2(9)
C31 C41 C51 C61 . . -177.0(7)
O51 C51 C61 O61A . . -58.5(10)
C41 C51 C61 O61A . . 63.1(10)
O51 C51 C61 O61B . . 37.9(18)
C41 C51 C61 O61B . . 159.5(14)
O61B C61 O61A O61B . . 0.000(4)
C51 C61 O61A O61B . . 127.9(11)
O61A C61 O61B O61A . . 0.000(4)
C51 C61 O61B O61A . . -113.4(16)
C61 O61A O61B C61 . . 0.000(5)
O47 C11 O51 C51 . . 62.5(7)
C21 C11 O51 C51 . . -57.3(7)
C61 C51 O51 C11 . . -176.3(8)
C41 C51 O51 C11 . . 57.4(7)
C51 C41 O41 C12 . . -108.9(6)
C31 C41 O41 C12 . . 131.2(5)
C41 O41 C12 O52 . . 111.6(6)
C41 O41 C12 C22 . . -129.3(5)
O41 C12 C22 O22 . . 60.7(6)
O52 C12 C22 O22 . . -179.2(5)
O41 C12 C22 C32 . . -62.7(7)
O52 C12 C22 C32 . . 57.3(7)
O22 C22 C32 O32 . . 60.9(7)
C12 C22 C32 O32 . . -176.9(5)
O22 C22 C32 C42 . . -180.0(5)
C12 C22 C32 C42 . . -57.8(7)
O32 C32 C42 O42 . . -65.1(6)
C22 C32 C42 O42 . . 175.3(5)
O32 C32 C42 C52 . . 178.5(5)
C22 C32 C42 C52 . . 58.9(7)
O42 C42 C52 O52 . . -174.7(4)
C32 C42 C52 O52 . . -59.0(6)
O42 C42 C52 C62 . . 67.1(7)
C32 C42 C52 C62 . . -177.2(6)
O52 C52 C62 O62 . . -63.8(7)
C42 C52 C62 O62 . . 56.0(8)
O41 C12 O52 C52 . . 58.1(6)
C22 C12 O52 C52 . . -59.5(6)
C62 C52 O52 C12 . . -175.1(5)
C42 C52 O52 C12 . . 61.0(6)
C32 C42 O42 C13 . . 127.3(5)
C52 C42 O42 C13 . . -115.5(5)
C42 O42 C13 O53 . . 107.5(6)
C42 O42 C13 C23 . . -131.4(5)
O53 C13 C23 O23 . . -178.6(4)
O42 C13 C23 O23 . . 60.4(6)
O53 C13 C23 C33 . . 58.8(6)
O42 C13 C23 C33 . . -62.2(6)
O23 C23 C33 O33 . . 62.0(6)
C13 C23 C33 O33 . . -175.9(5)
O23 C23 C33 C43 . . -178.4(5)
C13 C23 C33 C43 . . -56.3(6)
O33 C33 C43 O43 . . -66.2(6)
C23 C33 C43 O43 . . 174.0(5)
O33 C33 C43 C53 . . 173.0(5)
C23 C33 C43 C53 . . 53.2(6)
O43 C43 C53 O53 . . -170.3(5)
C33 C43 C53 O53 . . -51.2(7)
O43 C43 C53 C63 . . 69.7(6)
C33 C43 C53 C63 . . -171.2(5)
O53 C53 C63 O63 . . -59.6(7)
C43 C53 C63 O63 . . 63.4(7)
O42 C13 O53 C53 . . 60.4(7)
C23 C13 O53 C53 . . -57.5(6)
C63 C53 O53 C13 . . 178.0(5)
C43 C53 O53 C13 . . 53.9(6)
C33 C43 O43 C14 . . 130.0(6)
C53 C43 O43 C14 . . -108.6(6)
C43 O43 C14 O54 . . 113.9(6)
C43 O43 C14 C24 . . -125.7(6)
O54 C14 C24 O24 . . -180.0(6)
O43 C14 C24 O24 . . 59.5(7)
O54 C14 C24 C34 . . 54.3(9)
O43 C14 C24 C34 . . -66.2(8)
O24 C24 C34 O34 . . 60.5(8)
C14 C24 C34 O34 . . -175.9(6)
O24 C24 C34 C44 . . -178.0(6)
C14 C24 C34 C44 . . -54.4(8)
O34 C34 C44 O44 . . -62.4(7)
C24 C34 C44 O44 . . 174.6(5)
O34 C34 C44 C54 . . 179.1(8)
C24 C34 C44 C54 . . 56.1(10)
O44 C44 C54 O54 . . -175.8(7)
C34 C44 C54 O54 . . -57.7(11)
O44 C44 C54 C64 . . 65.3(12)
C34 C44 C54 C64 . . -176.5(10)
O54 C54 C64 O64A . . -70.0(18)
C44 C54 C64 O64A . . 50.5(19)
O54 C54 C64 O64B . . 25.5(16)
C44 C54 C64 O64B . . 146.0(13)
O64A C64 O64B O61AW . . -5.(4)
C54 C64 O64B O61AW . . -116.(4)
O43 C14 O54 C54 . . 61.4(8)
C24 C14 O54 C54 . . -57.2(10)
C44 C54 O54 C14 . . 59.4(10)
C64 C54 O54 C14 . . -177.4(9)
C34 C44 O44 C15 . . 128.2(6)
C54 C44 O44 C15 . . -112.5(7)
C44 O44 C15 O55 . . 110.7(6)
C44 O44 C15 C25 . . -126.0(6)
O55 C15 C25 O25 . . -178.6(5)
O44 C15 C25 O25 . . 58.2(7)
O55 C15 C25 C35 . . 57.8(7)
O44 C15 C25 C35 . . -65.3(7)
O25 C25 C35 O35 . . 62.0(7)
C15 C25 C35 O35 . . -174.4(5)
O25 C25 C35 C45 . . -179.2(5)
C15 C25 C35 C45 . . -55.5(7)
O35 C35 C45 O45 . . -65.9(6)
C25 C35 C45 O45 . . 172.5(5)
O35 C35 C45 C55 . . 175.3(5)
C25 C35 C45 C55 . . 53.7(7)
O45 C45 C55 O55 . . -169.7(5)
C35 C45 C55 O55 . . -51.8(7)
O45 C45 C55 C65 . . 71.6(8)
C35 C45 C55 C65 . . -170.5(6)
O55 C55 C65 O65A . . -58.0(9)
C45 C55 C65 O65A . . 63.5(10)
O55 C55 C65 O65B . . 69.8(11)
C45 C55 C65 O65B . . -168.8(10)
O44 C15 O55 C55 . . 61.6(7)
C25 C15 O55 C55 . . -58.8(7)
C65 C55 O55 C15 . . 178.8(5)
C45 C55 O55 C15 . . 54.8(7)
C35 C45 O45 C16 . . 129.0(6)
C55 C45 O45 C16 . . -110.7(7)
C45 O45 C16 O56 . . 109.1(7)
C45 O45 C16 C26 . . -127.1(6)
O56 C16 C26 O26 . . -178.2(5)
O45 C16 C26 O26 . . 57.6(7)
O56 C16 C26 C36 . . 57.2(7)
O45 C16 C26 C36 . . -67.0(7)
O26 C26 C36 O36 . . 59.1(7)
C16 C26 C36 O36 . . -175.9(5)
O26 C26 C36 C46 . . -179.4(6)
C16 C26 C36 C46 . . -54.4(7)
O36 C36 C46 O46 . . -64.4(6)
C26 C36 C46 O46 . . 173.9(5)
O36 C36 C46 C56 . . 176.3(5)
C26 C36 C46 C56 . . 54.7(7)
O46 C46 C56 O56 . . -173.7(5)
C36 C46 C56 O56 . . -55.5(7)
O46 C46 C56 C66 . . 66.9(9)
C36 C46 C56 C66 . . -175.0(7)
O56 C56 C66 O66B . . 66.0(16)
C46 C56 C66 O66B . . -172.8(14)
O56 C56 C66 O66C . . -89.9(15)
C46 C56 C66 O66C . . 31.3(17)
O56 C56 C66 O66A . . -49.7(9)
C46 C56 C66 O66A . . 71.6(10)
O66B C66 O66A O66C . . 110.9(18)
O66C C66 O66A O66C . . 0.0
C56 C66 O66A O66C . . -126.0(15)
C66 O66A O66C C66 . . 0.0
O66B C66 O66C O66A . . -87.(2)
C56 C66 O66C O66A . . 68.7(17)
O66A C66 O66C O66A . . 0.0
O45 C16 O56 C56 . . 61.6(8)
C26 C16 O56 C56 . . -60.2(8)
C46 C56 O56 C16 . . 59.2(8)
C66 C56 O56 C16 . . -177.9(7)
C36 C46 O46 C17 . . 123.1(6)
C56 C46 O46 C17 . . -117.3(6)
C46 O46 C17 O57 . . 111.3(6)
C46 O46 C17 C27 . . -127.9(6)
O46 C17 C27 O27 . . 62.5(6)
O57 C17 C27 O27 . . -175.9(5)
O46 C17 C27 C37 . . -60.7(7)
O57 C17 C27 C37 . . 60.9(6)
O27 C27 C37 O37 . . 60.8(7)
C17 C27 C37 O37 . . -177.0(5)
O27 C27 C37 C47 . . -180.0(5)
C17 C27 C37 C47 . . -57.7(6)
O37 C37 C47 O47 . . -67.4(6)
C27 C37 C47 O47 . . 173.7(5)
O37 C37 C47 C57 . . 174.2(5)
C27 C37 C47 C57 . . 55.3(6)
O47 C47 C57 O57 . . -170.6(5)
C37 C47 C57 O57 . . -53.4(6)
O47 C47 C57 C67 . . 70.4(6)
C37 C47 C57 C67 . . -172.4(5)
O57 C57 C67 O67 . . -67.4(7)
C47 C57 C67 O67 . . 54.1(8)
O46 C17 O57 C57 . . 60.0(7)
C27 C17 O57 C57 . . -59.4(6)
C47 C57 O57 C17 . . 55.6(7)
C67 C57 O57 C17 . . 179.7(5)
O51 C11 O47 C47 . . 115.2(5)
C21 C11 O47 C47 . . -123.1(5)
C37 C47 O47 C11 . . 129.1(5)
C57 C47 O47 C11 . . -109.8(6)
O64AW OET C1ET C2ET . . 62.(6)
CG1 OG CG1 CG1 2_657 2_657 0.0
CG2 OG CG1 CG1 2_657 2_657 -74.3
CG1 OG CG1 OG 2_657 2_657 -71.7
CG2 OG CG1 OG 2_657 2_657 -146.0
CG1 OG CG1 CG2 2_657 . 51.3
CG2 OG CG1 CG2 2_657 . -23.0
CG1 OG CG1 CG2 2_657 2_657 74.3
CG2 OG CG1 CG2 2_657 2_657 0.0
CG1 CG1 CG2 OG 2_657 2_657 -114.0
OG CG1 CG2 OG 2_657 2_657 0.0
OG CG1 CG2 OG . 2_657 -146.2
CG2 CG1 CG2 OG 2_657 2_657 -163.1
CG1 CG1 CG2 CG3 2_657 . 156.2
OG CG1 CG2 CG3 2_657 . -89.8
OG CG1 CG2 CG3 . . 124.1
CG2 CG1 CG2 CG3 2_657 . 107.1
CG1 CG1 CG2 CG1 2_657 2_657 0.0
OG CG1 CG2 CG1 2_657 2_657 114.0
OG CG1 CG2 CG1 . 2_657 -32.1
CG2 CG1 CG2 CG1 2_657 2_657 -49.1
OG CG2 CG3 CG4 2_657 . 132.1
CG1 CG2 CG3 CG4 . . 173.9
CG1 CG2 CG3 CG4 2_657 . -178.2
OG CG2 CG3 CX3 2_657 . 130.5
CG1 CG2 CG3 CX3 . . 172.2
CG1 CG2 CG3 CX3 2_657 . -179.8
CG2 CG3 CG4 CX3 . . -2.1
CX3 CG3 CG4 CX3 . . 0.0
CG2 CG3 CG4 CG5 . . -105.4
CX3 CG3 CG4 CG5 . . -103.3
CX3 CG4 CG5 CG6 . . 168.1
CG3 CG4 CG5 CG6 . . -104.4
CG4 CG5 CG6 CG7 . . -26.0
CG5 CG6 CG7 CG8 . . -157.5
CG6 CG7 CG8 CG9 . . -9.8
CG7 CG8 CG9 CG10 . . -51.7
CG8 CG9 CG10 CG11 . . 6.3
CG9 CG10 CG11 CG12 . . -66.9
CG10 CG11 CG12 CG12 . 2_656 128.9
CG3 CG4 CX3 CX2 . . -178.7
CG5 CG4 CX3 CX2 . . -45.3
CG3 CG4 CX3 CG3 . . 0.0
CG5 CG4 CX3 CG3 . . 133.4
CG2 CG3 CX3 CG4 . . 178.2
CG4 CG3 CX3 CG4 . . 0.0
CG2 CG3 CX3 CX2 . . -10.5
CG4 CG3 CX3 CX2 . . 171.3
