#------------------------------------------------------------------------------
#$Date: 2012-01-03 18:39:29 +0100 (Tue, 03 Jan 2012) $
#$Revision: 31972 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006503.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_2006503
loop_
_publ_author_name
'Senge, Mathias O.'
'Smith, Kevin M.'
_publ_section_title
;
Structure and Conformation of Photosynthetic Pigments and Related
Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin
Derived from Chlorophyll a
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1314
_journal_page_last               1318
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C33 H40 N4'
_chemical_formula_moiety         'C33 H40 N4'
_chemical_formula_structural     'C33 H40 N4'
_chemical_formula_sum            'C33 H40 N4'
_chemical_formula_weight         492.69
_chemical_melting_point          ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.875(3)
_cell_length_b                   24.756(10)
_cell_length_c                   14.582(6)
_cell_measurement_temperature    126(2)
_cell_volume                     2755.2(19)
_diffrn_ambient_temperature      126(2)
_exptl_crystal_density_diffrn    1.188
_refine_ls_R_factor_obs          .0576
_refine_ls_wR_factor_obs         .1257
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (65 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'n/d' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N21 .019(2) .028(2) .024(2) .0045(14) .0075(14) .0003(14)
N22 .024(2) .025(2) .026(2) .0009(14) .0068(14) .0036(14)
N23 .017(2) .022(2) .027(2) .0015(13) .0065(13) .0015(13)
N24 .022(2) .020(2) .023(2) .0009(13) .0059(14) -.0009(13)
C1 .025(2) .025(2) .023(2) .002(2) .003(2) -.003(2)
C2 .021(2) .027(2) .023(2) .000(2) .004(2) -.004(2)
C2A .029(2) .041(2) .025(2) .002(2) .010(2) -.004(2)
C3 .022(2) .026(2) .024(2) .000(2) .007(2) -.003(2)
C3A .027(2) .033(2) .031(2) -.004(2) .011(2) -.005(2)
C3B .032(2) .036(2) .030(2) -.001(2) .010(2) -.004(2)
C4 .022(2) .025(2) .022(2) -.001(2) .007(2) -.001(2)
C5 .031(2) .027(2) .024(2) -.003(2) .011(2) -.002(2)
C6 .028(2) .024(2) .024(2) -.004(2) .006(2) -.002(2)
C7 .033(2) .025(2) .032(2) -.001(2) .011(2) .003(2)
C7A .049(3) .036(2) .033(2) .006(2) .017(2) .010(2)
C8 .034(2) .026(2) .025(2) -.001(2) .005(2) -.001(2)
C8A .050(3) .038(3) .031(2) .011(2) .015(2) .010(2)
C8B .089(4) .034(3) .042(3) .024(3) .017(3) .009(2)
C9 .028(2) .022(2) .029(2) -.001(2) .005(2) -.001(2)
C10 .030(2) .021(2) .031(2) .003(2) .006(2) .002(2)
C11 .021(2) .021(2) .022(2) .000(2) .003(2) -.0024(15)
C12 .023(2) .024(2) .029(2) .001(2) .006(2) -.005(2)
C12A .029(2) .029(2) .038(2) .008(2) .008(2) -.003(2)
C13 .021(2) .020(2) .029(2) -.001(2) .005(2) -.003(2)
C13A .025(2) .028(2) .031(2) -.004(2) .014(2) -.006(2)
C13B .032(2) .026(2) .031(2) -.002(2) .015(2) .003(2)
C14 .027(2) .022(2) .021(2) .000(2) .009(2) -.0008(15)
C15 .023(2) .025(2) .021(2) -.003(2) .006(2) -.003(2)
C16 .026(2) .022(2) .020(2) -.001(2) .004(2) .000(2)
C17 .026(2) .024(2) .021(2) .000(2) .002(2) .001(2)
C17A .029(2) .027(2) .033(2) -.005(2) .009(2) .004(2)
C17B .038(3) .026(2) .046(3) .002(2) .015(2) .011(2)
C17C .045(3) .051(3) .040(3) .012(2) .017(2) .017(2)
C18 .025(2) .024(2) .026(2) .003(2) .003(2) .004(2)
C18A .029(2) .046(3) .028(2) -.003(2) .003(2) .009(2)
C19 .026(2) .020(2) .024(2) -.002(2) .005(2) -.0031(15)
C20 .021(2) .022(2) .027(2) .003(2) .006(2) .000(2)
N25 .022(2) .027(2) .024(2) .0032(14) .0067(14) .0003(14)
N26 .022(2) .026(2) .026(2) .0004(14) .0052(14) .0011(14)
N27 .023(2) .025(2) .022(2) .0044(14) .0074(13) .0010(14)
N28 .025(2) .025(2) .022(2) .0014(14) .0069(13) .0023(13)
C21 .021(2) .027(2) .026(2) -.001(2) .008(2) -.003(2)
C22 .023(2) .026(2) .027(2) .000(2) .007(2) -.004(2)
C22A .027(2) .038(2) .033(2) .008(2) .008(2) -.001(2)
C23 .024(2) .026(2) .026(2) -.007(2) .006(2) -.006(2)
C23A .028(2) .028(2) .029(2) -.004(2) .011(2) -.004(2)
C23B .052(3) .031(2) .033(2) -.010(2) .022(2) -.004(2)
C24 .022(2) .026(2) .025(2) -.002(2) .006(2) -.001(2)
C25 .028(2) .027(2) .026(2) -.003(2) .010(2) -.001(2)
C26 .027(2) .025(2) .024(2) -.001(2) .003(2) .002(2)
C27 .034(2) .029(2) .027(2) .000(2) .007(2) .003(2)
C27A .053(3) .042(3) .042(3) .007(2) .023(2) .012(2)
C28 .033(2) .025(2) .028(2) -.001(2) .006(2) -.001(2)
C28A .041(3) .031(2) .033(2) .010(2) .008(2) .007(2)
C28B .061(3) .029(2) .028(2) .004(2) .009(2) .005(2)
C29 .022(2) .020(2) .025(2) -.002(2) .002(2) -.0004(15)
C30 .022(2) .021(2) .031(2) .000(2) .005(2) -.001(2)
C31 .016(2) .025(2) .028(2) .001(2) .000(2) -.005(2)
C32 .024(2) .024(2) .030(2) -.001(2) .007(2) -.006(2)
C32A .027(2) .029(2) .039(2) .005(2) .008(2) -.002(2)
C33 .026(2) .026(2) .023(2) -.003(2) .007(2) -.008(2)
C33A .024(2) .036(2) .029(2) .004(2) .007(2) -.003(2)
C33B .028(2) .043(2) .027(2) .003(2) .011(2) .003(2)
C34 .015(2) .029(2) .021(2) -.001(2) .0033(15) -.004(2)
C35 .021(2) .029(2) .022(2) .001(2) .000(2) -.001(2)
C36 .021(2) .026(2) .020(2) -.002(2) .0027(15) -.001(2)
C37 .026(2) .024(2) .027(2) .001(2) .008(2) -.001(2)
C37A .038(2) .034(2) .025(2) .007(2) .006(2) .006(2)
C37B .049(3) .043(3) .036(3) -.001(2) -.003(2) .002(2)
C37C .068(4) .058(4) .052(3) .007(3) -.010(3) -.012(3)
C38 .022(2) .027(2) .026(2) .002(2) .004(2) .002(2)
C38A .033(2) .029(2) .044(3) .001(2) .014(2) -.001(2)
C39 .023(2) .025(2) .020(2) .001(2) .001(2) .002(2)
C40 .023(2) .028(2) .025(2) .003(2) .003(2) .003(2)
loop_
_atom_site_label
_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_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N21 .9848(4) .30089(13) .5262(2) .0231(7) Uani d . 1 . N
H21A .8902(4) .31289(13) .5414(2) .028 Uiso calc R 1 . H
N22 .7200(4) .38799(13) .4484(2) .0247(7) Uani d . 1 . N
N23 .5542(4) .36850(12) .5865(2) .0216(7) Uani d . 1 . N
H23A .6460(4) .35803(12) .5668(2) .026 Uiso calc R 1 . H
N24 .8078(4) .27750(12) .6758(2) .0217(7) Uani d . 1 . N
C1 1.0895(5) .2598(2) .5723(3) .0246(8) Uani d . 1 . C
C2 1.2264(5) .2525(2) .5244(3) .0239(8) Uani d . 1 . C
C2A 1.3689(6) .2109(2) .5487(3) .0309(9) Uani d . 1 . C
H2AA 1.3546(6) .1895(2) .6028(3) .037 Uiso calc R 1 . H
H2AB 1.4832(6) .2290(2) .5649(3) .037 Uiso calc R 1 . H
H2AC 1.3621(6) .1871(2) .4942(3) .037 Uiso calc R 1 . H
C3 1.2034(5) .2898(2) .4527(3) .0237(8) Uani d . 1 . C
C3A 1.3181(5) .2981(2) .3861(3) .0296(9) Uani d . 1 . C
H3AA 1.4411(5) .2908(2) .4200(3) .036 Uiso calc R 1 . H
H3AB 1.3105(5) .3364(2) .3657(3) .036 Uiso calc R 1 . H
C3B 1.2697(6) .2622(2) .2988(3) .0324(10) Uani d . 1 . C
H3BA 1.3493(6) .2695(2) .2581(3) .039 Uiso calc R 1 . H
H3BB 1.1490(6) .2698(2) .2639(3) .039 Uiso calc R 1 . H
H3BC 1.2798(6) .2242(2) .3182(3) .039 Uiso calc R 1 . H
C4 1.0486(5) .3206(2) .4529(3) .0229(8) Uani d . 1 . C
C5 .9739(5) .3607(2) .3890(3) .0264(8) Uani d . 1 . C
H5A 1.0328(5) .3682(2) .3409(3) .032 Uiso calc R 1 . H
C6 .8231(5) .3917(2) .3860(3) .0250(8) Uani d . 1 . C
C7 .7549(6) .4329(2) .3134(3) .0297(9) Uani d . 1 . C
C7A .8346(6) .4483(2) .2334(3) .0381(11) Uani d . 1 . C
H7AA .9390(6) .4262(2) .2362(3) .046 Uiso calc R 1 . H
H7AB .8675(6) .4866(2) .2391(3) .046 Uiso calc R 1 . H
H7AC .7492(6) .4422(2) .1730(3) .046 Uiso calc R 1 . H
C8 .6093(6) .4539(2) .3347(3) .0288(9) Uani d . 1 . C
C8A .4904(7) .4981(2) .2844(3) .0387(11) Uani d . 1 . C
H8AA .4980(7) .4997(2) .2177(3) .046 Uiso calc R 1 . H
H8AB .3679(7) .4893(2) .2845(3) .046 Uiso calc R 1 . H
C8B .5356(8) .5527(2) .3291(4) .0545(15) Uani d . 1 . C
H8BA .4547(8) .5798(2) .2937(4) .065 Uiso calc R 1 . H
H8BB .6559(8) .5622(2) .3279(4) .065 Uiso calc R 1 . H
H8BC .5256(8) .5517(2) .3947(4) .065 Uiso calc R 1 . H
C9 .5902(5) .4258(2) .4195(3) .0269(9) Uani d . 1 . C
C10 .4552(6) .4359(2) .4659(3) .0278(9) Uani d . 1 . C
H10A .3720(6) .4632(2) .4409(3) .033 Uiso calc R 1 . H
C11 .4369(5) .40848(15) .5454(3) .0215(8) Uani d . 1 . C
C12 .3077(5) .4137(2) .6007(3) .0254(8) Uani d . 1 . C
C12A .1558(6) .4525(2) .5818(3) .0322(10) Uani d . 1 . C
H12A .1574(6) .4744(2) .5260(3) .039 Uiso calc R 1 . H
H12B .1655(6) .4762(2) .6367(3) .039 Uiso calc R 1 . H
H12C .0458(6) .4322(2) .5703(3) .039 Uiso calc R 1 . H
C13 .3520(5) .37611(15) .6721(3) .0234(8) Uani d . 1 . C
C13A .2953(5) .3542(2) .7554(3) .0266(9) Uani d . 1 . C
H13A .1763(5) .3385(2) .7360(3) .032 Uiso calc R 1 . H
H13B .2964(5) .3828(2) .8032(3) .032 Uiso calc R 1 . H
C13B .4357(6) .3097(2) .7948(3) .0288(9) Uani d . 1 . C
H13C .5001(6) .3185(2) .8604(3) .035 Uiso calc R 1 . H
H13D .3785(6) .2741(2) .7950(3) .035 Uiso calc R 1 . H
C14 .5037(5) .3482(2) .6621(3) .0227(8) Uani d . 1 . C
C15 .5614(5) .3084(2) .7298(3) .0229(8) Uani d . 1 . C
C16 .7050(5) .2749(2) .7379(3) .0232(8) Uani d . 1 . C
C17 .7634(5) .2318(2) .8131(3) .0244(8) Uani d . 1 . C
H17A .7777(5) .2481(2) .8772(3) .029 Uiso calc R 1 . H
C17A .6396(5) .1826(2) .8022(3) .0294(9) Uani d . 1 . C
H17B .5184(5) .1957(2) .7958(3) .035 Uiso calc R 1 . H
H17C .6424(5) .1633(2) .7432(3) .035 Uiso calc R 1 . H
C17B .6857(6) .1430(2) .8848(3) .0356(10) Uani d . 1 . C
H17D .6166(6) .1095(2) .8671(3) .043 Uiso calc R 1 . H
H17E .8112(6) .1334(2) .8964(3) .043 Uiso calc R 1 . H
C17C .6511(7) .1652(2) .9750(3) .0446(12) Uani d . 1 . C
H17F .6830(7) .1381(2) 1.0253(3) .053 Uiso calc R 1 . H
H17G .5265(7) .1741(2) .9645(3) .053 Uiso calc R 1 . H
H17H .7213(7) .1979(2) .9938(3) .053 Uiso calc R 1 . H
C18 .9456(5) .2161(2) .7983(3) .0255(8) Uani d . 1 . C
H18A .9534(5) .1759(2) .7926(3) .031 Uiso calc R 1 . H
C18A 1.0962(6) .2364(2) .8784(3) .0351(10) Uani d . 1 . C
H18B 1.0919(6) .2183(2) .9376(3) .042 Uiso calc R 1 . H
H18C 1.0850(6) .2755(2) .8857(3) .042 Uiso calc R 1 . H
H18D 1.2082(6) .2284(2) .8634(3) .042 Uiso calc R 1 . H
C19 .9439(5) .2425(2) .7038(3) .0232(8) Uani d . 1 . C
C20 1.0703(5) .2333(2) .6540(3) .0234(8) Uani d . 1 . C
H20A 1.1535(5) .2058(2) .6780(3) .028 Uiso calc R 1 . H
N25 .0868(4) .55642(13) .8877(2) .0243(7) Uani d . 1 . N
H25A .1787(4) .54462(13) .8695(2) .029 Uiso calc R 1 . H
N26 .3473(4) .46778(13) .9515(2) .0249(7) Uani d . 1 . N
N27 .5099(4) .49570(13) .8118(2) .0231(7) Uani d . 1 . N
H27A .4185(4) .50512(13) .8328(2) .028 Uiso calc R 1 . H
N28 .2674(4) .58996(13) .7407(2) .0237(7) Uani d . 1 . N
C21 -.0127(5) .6007(2) .8502(3) .0243(8) Uani d . 1 . C
C22 -.1505(5) .6050(2) .8975(3) .0253(8) Uani d . 1 . C
C22A -.2907(6) .6478(2) .8763(3) .0325(10) Uani d . 1 . C
H22A -.2701(6) .6719(2) .8267(3) .039 Uiso calc R 1 . H
H22B -.2873(6) .6688(2) .9337(3) .039 Uiso calc R 1 . H
H22C -.4057(6) .6306(2) .8546(3) .039 Uiso calc R 1 . H
C23 -.1334(5) .5640(2) .9619(3) .0254(8) Uani d . 1 . C
C23A -.2496(5) .5527(2) 1.0274(3) .0277(9) Uani d . 1 . C
H23B -.2465(5) .5136(2) 1.0415(3) .033 Uiso calc R 1 . H
H23C -.3717(5) .5623(2) .9951(3) .033 Uiso calc R 1 . H
C23B -.1954(7) .5841(2) 1.1201(3) .0369(11) Uani d . 1 . C
H23D -.2751(7) .5753(2) 1.1600(3) .044 Uiso calc R 1 . H
H23E -.2007(7) .6229(2) 1.1067(3) .044 Uiso calc R 1 . H
H23F -.0754(7) .5741(2) 1.1531(3) .044 Uiso calc R 1 . H
C24 .0210(5) .5332(2) .9586(3) .0242(8) Uani d . 1 . C
C25 .0936(5) .4894(2) 1.0140(3) .0260(8) Uani d . 1 . C
H25B .0334(5) .4785(2) 1.0599(3) .031 Uiso calc R 1 . H
C26 .2426(5) .4592(2) 1.0121(3) .0262(9) Uani d . 1 . C
C27 .3073(6) .4141(2) 1.0749(3) .0301(9) Uani d . 1 . C
C27A .2238(7) .3920(2) 1.1495(3) .0436(12) Uani d . 1 . C
H27B .1212(7) .4139(2) 1.1517(3) .052 Uiso calc R 1 . H
H27C .3085(7) .3932(2) 1.2112(3) .052 Uiso calc R 1 . H
H27D .1875(7) .3546(2) 1.1341(3) .052 Uiso calc R 1 . H
C28 .4536(6) .3950(2) 1.0499(3) .0288(9) Uani d . 1 . C
C28A .5630(6) .3470(2) 1.0927(3) .0351(10) Uani d . 1 . C
H28B .5932(6) .3502(2) 1.1625(3) .042 Uiso calc R 1 . H
H28C .6736(6) .3469(2) 1.0720(3) .042 Uiso calc R 1 . H
C28B .4656(7) .2935(2) 1.0635(3) .0395(11) Uani d . 1 . C
H28D .5401(7) .2633(2) 1.0925(3) .047 Uiso calc R 1 . H
H28E .4376(7) .2900(2) .9945(3) .047 Uiso calc R 1 . H
H28F .3571(7) .2932(2) 1.0849(3) .047 Uiso calc R 1 . H
C29 .4759(5) .4293(2) .9731(3) .0228(8) Uani d . 1 . C
C30 .6079(5) .4234(2) .9247(3) .0248(8) Uani d . 1 . C
H30A .6927(5) .3960(2) .9465(3) .030 Uiso calc R 1 . H
C31 .6267(5) .4540(2) .8475(3) .0242(8) Uani d . 1 . C
C32 .7550(5) .4519(2) .7921(3) .0258(8) Uani d . 1 . C
C32A .9052(6) .4125(2) .8063(3) .0315(9) Uani d . 1 . C
H32A .9023(6) .3883(2) .8591(3) .038 Uiso calc R 1 . H
H32B 1.0163(6) .4324(2) .8205(3) .038 Uiso calc R 1 . H
H32C .8947(6) .3912(2) .7486(3) .038 Uiso calc R 1 . H
C33 .7118(5) .4923(2) .7263(3) .0251(8) Uani d . 1 . C
C33A .7726(6) .5192(2) .6471(3) .0297(9) Uani d . 1 . C
H33A .7670(6) .4939(2) .5938(3) .036 Uiso calc R 1 . H
H33B .8940(6) .5328(2) .6695(3) .036 Uiso calc R 1 . H
C33B .6400(6) .5669(2) .6170(3) .0318(10) Uani d . 1 . C
H33C .7019(6) .6020(2) .6278(3) .038 Uiso calc R 1 . H
H33D .5795(6) .5640(2) .5491(3) .038 Uiso calc R 1 . H
C34 .5612(5) .5192(2) .7393(3) .0220(8) Uani d . 1 . C
C35 .5077(5) .5625(2) .6784(3) .0247(8) Uani d . 1 . C
C36 .3690(5) .5975(2) .6786(3) .0230(8) Uani d . 1 . C
C37 .3154(5) .6468(2) .6158(3) .0254(8) Uani d . 1 . C
H37A .4197(5) .6710(2) .6236(3) .031 Uiso calc R 1 . H
C37A .2480(6) .6336(2) .5110(3) .0323(10) Uani d . 1 . C
H37B .2168(6) .6677(2) .4755(3) .039 Uiso calc R 1 . H
H37C .3436(6) .6164(2) .4883(3) .039 Uiso calc R 1 . H
C37B .0897(7) .5965(2) .4890(3) .0451(12) Uani d . 1 . C
H37D -.0142(7) .6165(2) .4973(3) .054 Uiso calc R 1 . H
H37E .1104(7) .5659(2) .5342(3) .054 Uiso calc R 1 . H
C37C .0534(8) .5745(3) .3874(4) .064(2) Uani d . 1 . C
H37F -.0492(8) .5507(3) .3755(4) .077 Uiso calc R 1 . H
H37G .1554(8) .5540(3) .3794(4) .077 Uiso calc R 1 . H
H37H .0308(8) .6046(3) .3425(4) .077 Uiso calc R 1 . H
C38 .1809(5) .6747(2) .6621(3) .0259(8) Uani d . 1 . C
H38A .0697(5) .6819(2) .6131(3) .031 Uiso calc R 1 . H
C38A .2491(6) .7269(2) .7131(3) .0347(10) Uani d . 1 . C
H38B .2672(6) .7537(2) .6669(3) .042 Uiso calc R 1 . H
H38C .3605(6) .7199(2) .7591(3) .042 Uiso calc R 1 . H
H38D .1636(6) .7407(2) .7460(3) .042 Uiso calc R 1 . H
C39 .1499(5) .6310(2) .7307(3) .0232(8) Uani d . 1 . C
C40 .0208(5) .6351(2) .7800(3) .0257(8) Uani d . 1 . C
H40A -.0553(5) .6653(2) .7642(3) .031 Uiso calc R 1 . H
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
N21 C1 . 1.375(5) y
N21 C4 . 1.377(5) y
N22 C6 . 1.365(5) y
N22 C9 . 1.373(5) y
N23 C14 . 1.358(5) y
N23 C11 . 1.385(5) y
N24 C16 . 1.356(5) y
N24 C19 . 1.361(5) y
C1 C20 . 1.401(5) n
C1 C2 . 1.432(5) n
C2 C3 . 1.373(5) n
C2 C2A . 1.500(6) n
C3 C4 . 1.438(5) n
C3 C3A . 1.495(5) n
C3A C3B . 1.521(6) n
C4 C5 . 1.389(5) n
C5 C6 . 1.406(6) n
C6 C7 . 1.472(6) n
C7 C8 . 1.363(6) n
C7 C7A . 1.503(5) n
C8 C9 . 1.458(5) n
C8 C8A . 1.509(6) n
C8A C8B . 1.504(7) n
C9 C10 . 1.417(6) n
C10 C11 . 1.381(5) n
C11 C12 . 1.451(5) n
C12 C13 . 1.376(6) y
C12 C12A . 1.505(5) n
C13 C14 . 1.418(5) y
C13 C13A . 1.496(5) y
C13A C13B . 1.566(6) y
C13B C15 . 1.531(5) y
C14 C15 . 1.388(6) y
C15 C16 . 1.384(5) y
C16 C17 . 1.518(5) y
C17 C17A . 1.543(5) n
C17 C18 . 1.552(5) y
C17A C17B . 1.525(6) n
C17B C17C . 1.512(6) n
C18 C19 . 1.522(5) y
C18 C18A . 1.530(6) n
C19 C20 . 1.389(5) n
N25 C21 . 1.380(5) n
N25 C24 . 1.389(5) n
N26 C26 . 1.366(5) n
N26 C29 . 1.370(5) n
N27 C34 . 1.352(5) n
N27 C31 . 1.396(5) n
N28 C39 . 1.357(5) n
N28 C36 . 1.361(5) n
C21 C40 . 1.406(5) n
C21 C22 . 1.426(5) n
C22 C23 . 1.366(6) n
C22 C22A . 1.507(6) n
C23 C24 . 1.446(6) n
C23 C23A . 1.503(5) n
C23A C23B . 1.526(6) n
C24 C25 . 1.387(5) n
C25 C26 . 1.398(6) n
C26 C27 . 1.453(6) n
C27 C28 . 1.375(6) n
C27 C27A . 1.506(6) n
C28 C29 . 1.450(5) n
C28 C28A . 1.510(6) n
C28A C28B . 1.536(6) n
C29 C30 . 1.401(5) n
C30 C31 . 1.394(5) n
C31 C32 . 1.442(5) n
C32 C33 . 1.369(6) n
C32 C32A . 1.508(6) n
C33 C34 . 1.413(5) n
C33 C33A . 1.510(6) n
C33A C33B . 1.565(6) n
C33B C35 . 1.535(5) n
C34 C35 . 1.390(6) n
C35 C36 . 1.396(5) n
C36 C37 . 1.521(5) n
C37 C37A . 1.526(5) n
C37 C38 . 1.551(5) y
C37A C37B . 1.518(7) n
C37B C37C . 1.538(7) n
C38 C38A . 1.521(6) n
C38 C39 . 1.534(5) n
C39 C40 . 1.386(5) n