#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/40/2004060.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_2004060
loop_
_publ_author_name
Rajnikant
'Watkin, D.'
'Tranter, G.'
_publ_section_title
;
 Biphenyl-2-methanol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2161
_journal_page_last               2163
_journal_paper_doi               10.1107/S0108270195005002
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'C13 H12 O1'
_chemical_formula_sum            'C13 H12 O'
_chemical_formula_weight         183.2
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 101.25(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   10.712(4)
_cell_length_b                   9.9020(10)
_cell_length_c                   19.562(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      39
_cell_measurement_theta_min      20
_cell_volume                     2035.1(9)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
CRYSTALS (Watkin, Carruthers & Betteridge, 1985)
;
_computing_molecular_graphics
;
CAMERON (Pearce, Watkin & Prout, 1992)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      290
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -012
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -011
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -05
_diffrn_reflns_number            3989
_diffrn_reflns_theta_max         72
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .54
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             778.1
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .15
_refine_diff_density_max         .441
_refine_diff_density_min         -0.425
_refine_ls_extinction_coef       36(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         2440
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_obs          .0706
_refine_ls_shift/esd_max         .0795
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weighting scheme: 3-term Chebychev (12.8, 6.44, 10.7)'
_refine_ls_wR_factor_obs         .0764
_reflns_number_observed          2440
_reflns_number_total             3300
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            pa1180.cif
_cod_data_source_block           watkin
_cod_depositor_comments
;
 Moving the _atom_type_scat_source data item into the _atom_type loop.
 All entries of the loop were assumed to have the same _atom_type_scat_source
 data item value.

 Antanas Vaitkus,
 2017-01-11

 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C13 H12 O1'
_cod_database_code               2004060
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,Z+1/2
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
C(101) 1.0000 .6265(5) .5255(6) .7971(3) .0416 Uani
C(102) 1.0000 .5654(5) .5775(6) .7326(3) .0405 Uani
C(103) 1.0000 .6043(6) .5343(7) .6728(3) .0527 Uani
C(104) 1.0000 .7080(7) .4484(8) .6768(3) .0630 Uani
C(105) 1.0000 .7732(6) .4036(7) .7398(3) .0635 Uani
C(106) 1.0000 .7320(5) .4420(6) .7986(3) .0505 Uani
C(107) 1.0000 .5863(5) .5543(6) .8626(3) .0434 Uani
C(108) 1.0000 .4630(5) .5305(6) .8727(3) .0612 Uani
C(109) 1.0000 .4253(6) .5563(7) .9345(3) .0696 Uani
C(110) 1.0000 .5116(6) .6078(8) .9896(4) .0656 Uani
C(111) 1.0000 .6359(6) .6289(6) .9830(3) .0634 Uani
C(112) 1.0000 .6717(6) .6033(6) .9205(3) .0539 Uani
C(113) 1.0000 .4587(7) .6861(7) .7275(4) .0482 Uani
O(114) 1.0000 .3566(5) .6496(5) .6717(4) .0642 Uani
C(201) 1.0000 .6119(6) .0113(6) .8065(3) .0454 Uani
C(202) 1.0000 .5714(6) .0749(6) .7416(3) .0442 Uani
C(203) 1.0000 .6166(7) .0325(7) .6834(3) .0561 Uani
C(204) 1.0000 .7092(6) -.0683(7) .6898(4) .0586 Uani
C(205) 1.0000 .7512(6) -0.1334(7) .7531(3) .0595 Uani
C(206) 1.0000 .7014(6) -.0934(6) .8097(3) .0543 Uani
C(207) 1.0000 .5712(6) .0457(6) .8707(3) .0474 Uani
C(208) 1.0000 .5170(6) -.0494(6) .9092(3) .0610 Uani
C(209) 1.0000 .4860(7) -.0174(7) .9722(3) .0734 Uani
C(210) 1.0000 .5066(8) .1117(7) .9993(4) .0751 Uani
C(211) 1.0000 .5596(6) .2087(6) .9629(3) .0673 Uani
C(212) 1.0000 .5901(6) .1764(5) .8998(3) .0556 Uani
C(213) 1.0000 .4662(7) .1864(7) .7343(4) .0501 Uani
O(214) 1.0000 .3793(6) .1592(5) .6697(4) .0722 Uani
C(301) 1.0000 .0188(5) -0.2197(6) .5053(3) .0471 Uani
C(302) 1.0000 .0822(7) -0.1677(7) .5699(3) .0490 Uani
C(303) 1.0000 .0397(7) -0.2026(7) .6304(4) .0637 Uani
C(304) 1.0000 -.0600(7) -0.2947(8) .6294(3) .0677 Uani
C(305) 1.0000 -0.1258(6) -0.3416(7) .5660(3) .0614 Uani
C(306) 1.0000 -.0872(5) -0.3050(6) .5054(3) .0548 Uani
C(307) 1.0000 .0586(5) -0.1911(6) .4395(3) .0464 Uani
C(308) 1.0000 .1827(5) -0.2139(6) .4308(3) .0599 Uani
C(309) 1.0000 .2184(6) -0.1910(7) .3673(3) .0712 Uani
C(310) 1.0000 .1299(6) -0.1485(8) .3100(4) .0689 Uani
C(311) 1.0000 .0062(6) -0.1251(6) .3173(3) .0643 Uani
C(312) 1.0000 -.0308(5) -0.1469(5) .3805(3) .0518 Uani
C(313) 1.0000 .1807(8) -.0631(8) .5784(5) .0593 Uani
O(314) 1.0000 .2884(5) -.0951(5) .6243(3) .0648 Uani
C(401) 1.0000 .0259(6) .2543(6) .4955(3) .0445 Uani
C(402) 1.0000 .0684(6) .3153(7) .5610(3) .0469 Uani
C(403) 1.0000 .0122(6) .2794(7) .6171(3) .0583 Uani
C(404) 1.0000 -.0788(7) .1774(7) .6127(4) .0667 Uani
C(405) 1.0000 -0.1172(6) .1149(7) .5487(3) .0606 Uani
C(406) 1.0000 -.0663(6) .1517(5) .4920(3) .0517 Uani
C(407) 1.0000 .0716(6) .2922(6) .4331(3) .0469 Uani
C(408) 1.0000 .0527(6) .4236(6) .4059(3) .0556 Uani
C(409) 1.0000 .0866(6) .4551(6) .3428(3) .0658 Uani
C(410) 1.0000 .1414(7) .3604(7) .3048(4) .0674 Uani
C(411) 1.0000 .1621(7) .2310(6) .3327(3) .0710 Uani
C(412) 1.0000 .1262(6) .1967(6) .3945(3) .0593 Uani
C(413) 1.0000 .1674(7) .4196(7) .5739(5) .0549 Uani
O(414) 1.0000 .2562(5) .4022(6) .6335(3) .0664 Uani
H(1031) 1.0000 .5592 .5700 .6270 .0508 Uiso
H(1041) 1.0000 .7344 .4192 .6326 .0617 Uiso
H(1051) 1.0000 .8470 .3422 .7425 .0592 Uiso
H(1061) 1.0000 .7813 .4110 .8450 .0472 Uiso
H(1081) 1.0000 .3980 .4939 .8328 .0604 Uiso
H(1091) 1.0000 .3343 .5385 .9395 .0695 Uiso
H(1101) 1.0000 .4841 .6279 1.0349 .0645 Uiso
H(1111) 1.0000 .6987 .6630 1.0236 .0603 Uiso
H(1121) 1.0000 .7604 .6231 .9157 .0526 Uiso
H(1131) 1.0000 .4265 .6916 .7721 .0465 Uiso
H(1132) 1.0000 .4934 .7778 .7178 .0465 Uiso
H(2031) 1.0000 .5854 .0784 .6379 .0545 Uiso
H(2041) 1.0000 .7428 -0.0948 .6472 .0593 Uiso
H(2051) 1.0000 .8170 -0.2055 .7567 .0614 Uiso
H(2061) 1.0000 .7328 -0.1405 .8554 .0530 Uiso
H(2081) 1.0000 .4965 -0.1422 .8896 .0581 Uiso
H(2091) 1.0000 .4454 -0.0881 .9984 .0746 Uiso
H(2101) 1.0000 .4838 .1349 1.0455 .0729 Uiso
H(2111) 1.0000 .5753 .3010 .9819 .0657 Uiso
H(2121) 1.0000 .6263 .2477 .8732 .0548 Uiso
H(2131) 1.0000 .5046 .2783 .7328 .0463 Uiso
H(2132) 1.0000 .4196 .1820 .7738 .0463 Uiso
H(3031) 1.0000 .0842 -0.1636 .6759 .0663 Uiso
H(3041) 1.0000 -0.0828 -0.3253 .6740 .0699 Uiso
H(3051) 1.0000 -0.2005 -0.4027 .5650 .0651 Uiso
H(3061) 1.0000 -0.1361 -0.3393 .4605 .0562 Uiso
H(3081) 1.0000 .2468 -0.2477 .4712 .0588 Uiso
H(3091) 1.0000 .3088 -0.2089 .3630 .0713 Uiso
H(3101) 1.0000 .1577 -0.1330 .2647 .0721 Uiso
H(3111) 1.0000 -0.0574 -0.0939 .2759 .0629 Uiso
H(3121) 1.0000 -0.1214 -0.1309 .3844 .0516 Uiso
H(3131) 1.0000 .2029 -0.0497 .5310 .0623 Uiso
H(3132) 1.0000 .1442 .0208 .5933 .0623 Uiso
H(4031) 1.0000 .0388 .3269 .6623 .0583 Uiso
H(4041) 1.0000 -0.1160 .1507 .6538 .0665 Uiso
H(4051) 1.0000 -0.1790 .0372 .5440 .0594 Uiso
H(4061) 1.0000 -0.0966 .1053 .4464 .0513 Uiso
H(4081) 1.0000 .0150 .4953 .4320 .0563 Uiso
H(4091) 1.0000 .0714 .5483 .3240 .0668 Uiso
H(4101) 1.0000 .1680 .3858 .2605 .0698 Uiso
H(4111) 1.0000 .2016 .1617 .3070 .0728 Uiso
H(4121) 1.0000 .1391 .1028 .4120 .0600 Uiso
H(4131) 1.0000 .1266 .5091 .5744 .0559 Uiso
H(4132) 1.0000 .2139 .4162 .5332 .0559 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .0170 .0090 IntTabIV
H .0000 .0000 IntTabIV
O .0470 .0320 IntTabIV
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(102) C(101) C(106) 118.0(5) no
C(102) C(101) C(107) 123.7(5) no
C(106) C(101) C(107) 118.4(5) no
C(101) C(102) C(103) 118.9(5) no
C(101) C(102) C(113) 121.2(5) no
C(103) C(102) C(113) 119.9(5) no
C(102) C(103) C(104) 120.7(6) no
C(102) C(103) H(1031) 118.5(6) no
C(104) C(103) H(1031) 120.7(6) no
C(103) C(104) C(105) 120.8(6) no
C(103) C(104) H(1041) 118.9(6) no
C(105) C(104) H(1041) 120.3(6) no
C(104) C(105) C(106) 118.6(6) no
C(104) C(105) H(1051) 120.6(6) no
C(106) C(105) H(1051) 120.8(6) no
C(101) C(106) C(105) 122.8(5) no
C(101) C(106) H(1061) 118.6(5) no
C(105) C(106) H(1061) 118.5(5) no
C(101) C(107) C(108) 122.8(5) no
C(101) C(107) C(112) 121.5(5) no
C(108) C(107) C(112) 115.7(5) no
C(107) C(108) C(109) 122.9(5) no
C(107) C(108) H(1081) 118.9(5) no
C(109) C(108) H(1081) 118.2(5) no
C(108) C(109) C(110) 119.5(6) no
C(108) C(109) H(1091) 120.5(6) no
C(110) C(109) H(1091) 120.0(6) no
C(109) C(110) C(111) 119.8(6) no
C(109) C(110) H(1101) 119.8(6) no
C(111) C(110) H(1101) 120.4(6) no
C(110) C(111) C(112) 119.8(6) no
C(110) C(111) H(1111) 119.5(6) no
C(112) C(111) H(1111) 120.6(6) no
C(107) C(112) C(111) 122.2(5) no
C(107) C(112) H1121 118.6(5) no
C(111) C(112) H1121 119.1(5) no
C(102) C(113) O(114) 108.4(6) no
C(102) C(113) H(1131) 110.8(6) no
O(114) C(113) H(1131) 109.6(7) no
C(102) C(113) H(1132) 109.8(6) no
O(114) C(113) H(1132) 109.8(7) no
H(1131) C(113) H(1132) 108.5(7) no
C(202) C(201) C(206) 117.3(5) no
C(202) C(201) C(207) 125.8(5) no
C(206) C(201) C(207) 116.9(5) no
C(201) C(202) C(203) 120.6(5) no
C(201) C(202) C(213) 119.2(5) no
C(203) C(202) C(213) 120.0(6) no
C(202) C(203) C(204) 120.0(6) no
C(202) C(203) H(2031) 118.9(6) no
C(204) C(203) H(2031) 121.0(6) no
C(203) C(204) C(205) 120.8(6) no
C(203) C(204) H(2041) 118.4(6) no
C(205) C(204) H(2041) 120.8(6) no
C(204) C(205) C(206) 118.3(5) no
C(204) C(205) H(2051) 119.7(6) no
C(206) C(205) H(2051) 122.0(6) no
C(201) C(206) C(205) 123.0(6) no
C(201) C(206) H(2061) 119.3(6) no
C(205) C(206) H(2061) 117.7(5) no
C(201) C(207) C(208) 122.3(5) no
C(201) C(207) C(212) 121.4(5) no
C(208) C(207) C(212) 116.2(5) no
C(207) C(208) C(209) 121.7(6) no
C(207) C(208) H(2081) 119.5(5) no
C(209) C(208) H(2081) 118.7(5) no
C(208) C(209) C(210) 120.4(6) no
C(208) C(209) H(2091) 119.7(6) no
C(210) C(209) H(2091) 119.8(6) no
C(209) C(210) C(211) 119.8(7) no
C(209) C(210) H(2101) 120.3(7) no
C(211) C(210) H(2101) 119.9(7) no
C(210) C(211) C(212) 119.6(6) no
C(210) C(211) H(2111) 120.4(6) no
C(212) C(211) H(2111) 120.0(5) no
C(207) C(212) C(211) 122.2(5) no
C(207) C(212) H(2121) 118.6(5) no
C(211) C(212) H(2121) 119.2(5) no
C(202) C(213) O(214) 106.2(5) no
C(202) C(213) H(2131) 110.6(6) no
O(214) C(213) H(2131) 110.1(7) no
C(202) C(213) H(2132) 111.0(6) no
O(214) C(213) H(2132) 109.6(7) no
H(2131) C(213) H(2132) 109.4(6) no
C(302) C(301) C(306) 117.6(6) no
C(302) C(301) C(307) 123.1(5) no
C(306) C(301) C(307) 119.2(5) no
C(301) C(302) C(303) 119.4(6) no
C(301) C(302) C(313) 124.8(6) no
C(303) C(302) C(313) 115.3(6) no
C(302) C(303) C(304) 121.6(6) no
C(302) C(303) H(3031) 118.8(6) no
C(304) C(303) H(3031) 119.6(7) no
C(303) C(304) C(305) 119.1(6) no
C(303) C(304) H(3041) 120.0(6) no
C(305) C(304) H(3041) 120.9(7) no
C(304) C(305) C(306) 119.8(6) no
C(304) C(305) H(3051) 119.2(6) no
C(306) C(305) H(3051) 120.9(6) no
C(301) C(306) C(305) 122.2(6) no
C(301) C(306) H(3061) 119.3(5) no
C(305) C(306) H(3061) 118.5(5) no
C(301) C(307) C(308) 121.8(5) no
C(301) C(307) C(312) 120.7(5) no
C(308) C(307) C(312) 117.4(6) no
C(307) C(308) C(309) 121.3(5) no
C(307) C(308) H(3081) 118.9(5) no
C(309) C(308) H(3081) 119.7(5) no
C(308) C(309) C(310) 120.6(6) no
C(308) C(309) H(3091) 119.1(5) no
C(310) C(309) H(3091) 120.2(6) no
C(309) C(310) C(311) 119.1(7) no
C(309) C(310) H(3101) 119.3(6) no
C(311) C(310) H(3101) 121.6(7) no
C(310) C(311) C(312) 120.9(6) no
C(310) C(311) H(3111) 118.9(6) no
C(312) C(311) H(3111) 120.2(6) no
C(307) C(312) C(311) 120.6(6) no
C(307) C(312) H(3121) 119.9(5) no
C(311) C(312) H(3121) 119.5(5) no
C(302) C(313) O(314) 114.3(6) no
C(302) C(313) H(3131) 106.5(7) no
O(314) C(313) H(3131) 108.5(8) no
C(302) C(313) H(3132) 108.1(7) no
O(314) C(313) H(3132) 109.6(7) no
H(3131) C(313) H(3132) 109.8(7) no
C(402) C(401) C(406) 116.9(5) no
C(402) C(401) C(407) 123.5(5) no
C(406) C(401) C(407) 119.6(5) no
C(401) C(402) C(403) 119.5(6) no
C(401) C(402) C(413) 123.6(6) no
C(403) C(402) C(413) 116.9(6) no
C(402) C(403) C(404) 122.7(6) no
C(402) C(403) H(4031) 119.1(6) no
C(404) C(403) H(4031) 118.3(6) no
C(403) C(404) C(405) 117.4(7) no
C(403) C(404) H(4041) 121.7(7) no
C(405) C(404) H(4041) 120.9(6) no
C(404) C(405) C(406) 121.0(6) no
C(404) C(405) H(4051) 119.8(6) no
C(406) C(405) H(4051) 119.0(6) no
C(401) C(406) C(405) 122.4(5) no
C(401) C(406) H(4061) 118.5(5) no
C(405) C(406) H(4061) 119.1(5) no
C(401) C(407) C(408) 120.7(5) no
C(401) C(407) C(412) 121.5(5) no
C(408) C(407) C(412) 117.6(5) no
C(407) C(408) C(409) 120.1(5) no
C(407) C(408) H(4081) 120.3(5) no
C(409) C(408) H(4081) 119.7(5) no
C(408) C(409) C(410) 122.2(6) no
C(408) C(409) H(4091) 119.1(6) no
C(410) C(409) H(4091) 118.7(6) no
C(409) C(410) C(411) 117.5(6) no
C(409) C(410) H(4101) 121.0(6) no
C(411) C(410) H(4101) 121.4(7) no
C(410) C(411) C(412) 121.2(6) no
C(410) C(411) H(4111) 119.3(6) no
C(412) C(411) H(4111) 119.5(6) no
C(407) C(412) C(411) 121.4(5) no
C(407) C(412) H(4121) 119.3(5) no
C(411) C(412) H(4121) 119.3(5) no
C(402) C(413) O(414) 114.7(6) no
C(402) C(413) H(4131) 109.0(7) no
O(414) C(413) H(4131) 109.9(7) no
C(402) C(413) H(4132) 106.8(6) no
O(414) C(413) H(4132) 107.4(7) no
H(4131) C(413) H(4132) 108.9(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(101) C(102) 1.403(6) no
C(101) C(106) 1.397(6) no
C(101) C(107) 1.457(6) no
C(102) C(103) 1.384(6) no
C(102) C(113) 1.558(8) no
C(103) C(104) 1.389(7) no
C(103) H(1031) 0.996(6) no
C(104) C(105) 1.366(7) no
C(104) H(1041) 1.004(6) no
C(105) C(106) 1.363(7) no
C(105) H(1051) 0.991(7) no
C(106) H(1061) 1.005(6) no
C(107) C(108) 1.394(7) no
C(107) C(112) 1.397(6) no
C(108) C(109) 1.372(6) no
C(108) H(1081) 1.006(6) no
C(109) C(110) 1.374(7) no
C(109) H(1091) 1.015(6) no
C(110) C(111) 1.379(7) no
C(110) H(1101) 1.006(7) no
C(111) C(112) 1.374(6) no
C(111) H(1111) 0.994(6) no
C(112) H(1121) 0.993(6) no
C(113) O(114) 1.432(9) no
C(113) H(1131) 1.000(8) no
C(113) H(1132) 1.013(8) no
C(201) C(202) 1.408(6) no
C(201) C(206) 1.405(6) no
C(201) C(207) 1.449(6) no
C(202) C(203) 1.386(6) no
C(202) C(213) 1.564(9) no
C(203) C(204) 1.396(7) no
C(203) H(2031) 0.998(7) no
C(204) C(205) 1.391(7) no
C(204) H(2041) 1.006(6) no
C(205) C(206) 1.377(7) no
C(205) H(2051) 0.996(6) no
C(206) H(2061) 1.005(6) no
C(207) C(208) 1.400(7) no
C(207) C(212) 1.412(6) no
C(208) C(209) 1.375(7) no
C(208) H(2081) 1.004(6) no
C(209) C(210) 1.385(7) no
C(209) H(2091) 1.014(7) no
C(210) C(211) 1.382(7) no
C(210) H(2101) 1.008(8) no
C(211) C(212) 1.375(6) no
C(211) H(2111) 0.988(6) no
C(212) H(2121) 0.999(6) no
C(213) O(214) 1.442(9) no
C(213) H(2131) 1.001(7) no
C(213) H(2132) 1.000(7) no
C(301) C(302) 1.410(6) no
C(301) C(306) 1.416(6) no
C(301) C(307) 1.460(6) no
C(302) C(303) 1.393(7) no
C(302) C(313) 1.460(10) no
C(303) C(304) 1.401(7) no
C(303) H(3031) 1.001(7) no
C(304) C(305) 1.381(7) no
C(304) H(3041) 0.999(7) no
C(305) C(306) 1.379(7) no
C(305) H(3051) 1.000(6) no
C(306) H(3061) 0.990(6) no
C(307) C(308) 1.391(6) no
C(307) C(312) 1.417(6) no
C(308) C(309) 1.388(6) no
C(308) H(3081) 0.997(6) no
C(309) C(310) 1.385(7) no
C(309) H(3091) 1.004(7) no
C(310) C(311) 1.380(7) no
C(310) H(3101) 1.000(7) no
C(311) C(312) 1.387(6) no
C(311) H(3111) 1.000(6) no
C(312) H(3121) 1.001(6) no
C(313) O(314) 1.355(9) no
C(313) H(3131) 1.009(9) no
C(313) H(3132) 0.986(8) no
C(401) C(402) 1.409(6) no
C(401) C(406) 1.409(6) no
C(401) C(407) 1.451(6) no
C(402) C(403) 1.397(7) no
C(402) C(413) 1.467(9) no
C(403) C(404) 1.394(7) no
C(403) H(4031) 0.993(6) no
C(404) C(405) 1.385(7) no
C(404) H(4041) 1.000(7) no
C(405) C(406) 1.376(7) no
C(405) H(4051) 1.008(7) no
C(406) H(4061) 1.000(6) no
C(407) C(408) 1.406(6) no
C(407) C(412) 1.407(6) no
C(408) C(409) 1.387(6) no
C(408) H(4081) 1.005(6) no
C(409) C(410) 1.395(7) no
C(409) H(4091) 0.995(6) no
C(410) C(411) 1.393(7) no
C(410) H(4101) 0.997(7) no
C(411) C(412) 1.381(6) no
C(411) H(4111) 0.992(6) no
C(412) H(4121) 0.992(6) no
C(413) O(414) 1.360(10) no
C(413) H(4131) 0.989(8) no
C(413) H(4132) 1.019(9) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 68709
