#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202361.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_2202361
loop_
_publ_author_name
'Sundari Bhaskaran'
'S. Selvanayagam'
'V. Rajakannan'
'D. Velmurugan'
'K. Ravikumar'
'A. Mohammed Abdul Rasheed'
'P. Rajakumar'
_publ_section_title
;
30,31-Dimethyl-3,26-dioxa-11,18-
diazapentacyclo[26.4.0.0^4,9^.0^12,17^.0^20,25^]dotriconta-
1(32),4,6,8,12,14,16,20,22,24,28,30-dodecaene-10,19-dione
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1429
_journal_page_last               o1431
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C30 H26 N2 O4'
_chemical_formula_moiety         'C30 H26 N2 O4'
_chemical_formula_sum            'C30 H26 N2 O4'
_chemical_formula_weight         478.53
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5767(9)
_cell_length_b                   15.7746(9)
_cell_length_c                   20.5721(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4934.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.288
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 
;
_cod_database_code               2202361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1A 1.41506(10) 0.26652(10) 0.20245(9) 0.0563(4) Uani d . 1 . . N
H1A 1.3706 0.2703 0.2208 0.068 Uiso calc R 1 . . H
C2A 1.49701(13) 0.24200(12) 0.24294(11) 0.0542(5) Uani d . 1 . . C
C3A 1.55136(15) 0.18642(13) 0.21823(13) 0.0682(6) Uani d . 1 . . C
H3A 1.5329 0.1647 0.1755 0.082 Uiso calc R 1 . . H
C4A 1.63108(17) 0.16332(16) 0.25554(16) 0.0816(8) Uani d . 1 . . C
H4A 1.6676 0.1276 0.2378 0.098 Uiso calc R 1 . . H
C5A 1.65724(16) 0.19269(16) 0.31909(16) 0.0827(8) Uani d . 1 . . C
H5A 1.7118 0.1771 0.3446 0.099 Uiso calc R 1 . . H
C6A 1.60285(14) 0.24586(15) 0.34607(13) 0.0720(6) Uani d . 1 . . C
H6A 1.6201 0.2640 0.3900 0.086 Uiso calc R 1 . . H
C7A 1.52261(12) 0.27191(12) 0.30736(11) 0.0549(5) Uani d . 1 . . C
N8A 1.46891(10) 0.33039(10) 0.33343(9) 0.0570(4) Uani d . 1 . . N
H8A 1.4136 0.3196 0.3272 0.068 Uiso calc R 1 . . H
C9A 1.49889(13) 0.40151(14) 0.36718(11) 0.0592(5) Uani d . 1 . . C
O10A 1.57672(11) 0.41851(12) 0.38070(11) 0.1051(7) Uani d . 1 . . O
C11A 1.43422(13) 0.46196(13) 0.38580(10) 0.0537(5) Uani d . 1 . . C
C12A 1.46969(15) 0.53779(15) 0.41337(12) 0.0719(6) Uani d . 1 . . C
H12A 1.5301 0.5460 0.4204 0.086 Uiso calc R 1 . . H
C13A 1.41855(17) 0.60089(16) 0.43058(13) 0.0815(7) Uani d . 1 . . C
H13A 1.4441 0.6507 0.4498 0.098 Uiso calc R 1 . . H
C14A 1.32947(17) 0.58986(15) 0.41915(13) 0.0777(7) Uani d . 1 . . C
H14A 1.2942 0.6332 0.4296 0.093 Uiso calc R 1 . . H
C15A 1.29151(15) 0.51564(13) 0.39251(12) 0.0694(6) Uani d . 1 . . C
H15A 1.2309 0.5086 0.3853 0.083 Uiso calc R 1 . . H
C16A 1.34357(13) 0.45106(12) 0.37634(11) 0.0556(5) Uani d . 1 . . C
O17A 1.30940(9) 0.37462(8) 0.35071(8) 0.0691(4) Uani d . 1 . . O
C18A 1.21888(14) 0.35825(14) 0.35052(15) 0.0810(8) Uani d . 1 . . C
H18A 1.1814 0.3925 0.3167 0.097 Uiso calc R 1 . . H
H18B 1.2068 0.3728 0.3934 0.097 Uiso calc R 1 . . H
C19A 1.20025(13) 0.26572(13) 0.33624(13) 0.0603(6) Uani d . 1 . . C
C20A 1.20751(14) 0.21119(14) 0.38939(12) 0.0651(6) Uani d . 1 . . C
H20A 1.2277 0.2326 0.4321 0.078 Uiso calc R 1 . . H
C21A 1.18620(14) 0.12599(14) 0.38216(11) 0.0610(6) Uani d . 1 . . C
C22A 1.15514(14) 0.09469(13) 0.31802(12) 0.0607(6) Uani d . 1 . . C
C23A 1.14963(14) 0.14877(14) 0.26506(11) 0.0605(5) Uani d . 1 . . C
H23A 1.1304 0.1272 0.2223 0.073 Uiso calc R 1 . . H
C24A 1.17141(12) 0.23407(13) 0.27226(12) 0.0597(6) Uani d . 1 . . C
C25A 1.15893(14) 0.28620(15) 0.21030(13) 0.0751(7) Uani d . 1 . . C
H25A 1.1121 0.2625 0.1763 0.090 Uiso calc R 1 . . H
H25B 1.1428 0.3437 0.2194 0.090 Uiso calc R 1 . . H
O26A 1.24030(8) 0.28655(9) 0.18736(8) 0.0655(4) Uani d . 1 . . O
C27A 1.23625(13) 0.31209(12) 0.12305(11) 0.0550(5) Uani d . 1 . . C
C28A 1.15879(15) 0.33791(15) 0.08110(13) 0.0757(7) Uani d . 1 . . C
H28A 1.1070 0.3392 0.0967 0.091 Uiso calc R 1 . . H
C29A 1.15754(19) 0.36159(17) 0.01695(14) 0.0874(8) Uani d . 1 . . C
H29A 1.1047 0.3773 -0.0111 0.105 Uiso calc R 1 . . H
C30A 1.2330(2) 0.36229(18) -0.00600(13) 0.0899(8) Uani d . 1 . . C
H30A 1.2323 0.3803 -0.0492 0.108 Uiso calc R 1 . . H
C31A 1.30961(17) 0.33647(15) 0.03457(12) 0.0732(7) Uani d . 1 . . C
H31A 1.3607 0.3363 0.0181 0.088 Uiso calc R 1 . . H
C32A 1.31416(13) 0.31043(12) 0.09975(10) 0.0540(5) Uani d . 1 . . C
C33A 1.40273(13) 0.28413(13) 0.13726(11) 0.0580(5) Uani d . 1 . . C
O34A 1.46308(10) 0.28107(14) 0.10817(9) 0.1012(6) Uani d . 1 . . O
C35A 1.1961(2) 0.06967(17) 0.44247(13) 0.0960(9) Uani d . 1 . . C
H35A 1.2185 0.1023 0.4819 0.144 Uiso calc R 1 . . H
H35B 1.2362 0.0245 0.4393 0.144 Uiso calc R 1 . . H
H35C 1.1398 0.0464 0.4447 0.144 Uiso calc R 1 . . H
C36A 1.1282(2) 0.00294(15) 0.30620(14) 0.0945(9) Uani d . 1 . . C
H36A 1.1005 -0.0050 0.2602 0.142 Uiso calc R 1 . . H
H36B 1.0876 -0.0118 0.3335 0.142 Uiso calc R 1 . . H
H36C 1.1793 -0.0326 0.3175 0.142 Uiso calc R 1 . . H
N1B 0.88809(10) 0.40621(10) 0.13123(8) 0.0505(4) Uani d . 1 . . N
H1B 0.8380 0.4213 0.1385 0.061 Uiso calc R 1 . . H
C2B 0.95973(11) 0.46529(12) 0.14452(10) 0.0475(5) Uani d . 1 . . C
C3B 0.99447(14) 0.49495(14) 0.09276(11) 0.0631(6) Uani d . 1 . . C
H3B 0.9699 0.4779 0.0495 0.076 Uiso calc R 1 . . H
C4B 1.06496(16) 0.54942(15) 0.10411(12) 0.0720(7) Uani d . 1 . . C
H4B 1.0874 0.5699 0.0688 0.086 Uiso calc R 1 . . H
C5B 1.10161(14) 0.57313(13) 0.16786(13) 0.0662(6) Uani d . 1 . . C
H5B 1.1502 0.6089 0.1758 0.079 Uiso calc R 1 . . H
C6B 1.06844(13) 0.54542(13) 0.22019(11) 0.0584(5) Uani d . 1 . . C
H6B 1.0942 0.5627 0.2632 0.070 Uiso calc R 1 . . H
C7B 0.99572(12) 0.49097(12) 0.20941(10) 0.0468(5) Uani d . 1 . . C
N8B 0.95594(10) 0.46265(10) 0.26080(8) 0.0536(4) Uani d . 1 . . N
H8B 0.9053 0.4390 0.2485 0.064 Uiso calc R 1 . . H
C9B 0.98793(12) 0.46823(12) 0.32704(10) 0.0499(5) Uani d . 1 . . C
O10B 1.06118(10) 0.49574(12) 0.35058(8) 0.0830(5) Uani d . 1 . . O
C11B 0.93044(12) 0.43761(11) 0.37200(9) 0.0471(4) Uani d . 1 . . C
C12B 0.97500(14) 0.42029(13) 0.43672(10) 0.0615(6) Uani d . 1 . . C
H12B 1.0355 0.4286 0.4482 0.074 Uiso calc R 1 . . H
C13B 0.93258(18) 0.39137(15) 0.48411(11) 0.0748(7) Uani d . 1 . . C
H13B 0.9638 0.3803 0.5272 0.090 Uiso calc R 1 . . H
C14B 0.84369(17) 0.37911(15) 0.46705(12) 0.0728(7) Uani d . 1 . . C
H14B 0.8144 0.3591 0.4988 0.087 Uiso calc R 1 . . H
C15B 0.79676(14) 0.39594(14) 0.40363(11) 0.0630(6) Uani d . 1 . . C
H15B 0.7363 0.3870 0.3929 0.076 Uiso calc R 1 . . H
C16B 0.83928(12) 0.42612(11) 0.35563(10) 0.0482(5) Uani d . 1 . . C
O17B 0.79584(8) 0.44641(9) 0.29236(7) 0.0611(4) Uani d . 1 . . O
C18B 0.70183(13) 0.43428(16) 0.27477(13) 0.0807(7) Uani d . 1 . . C
H18C 0.6773 0.4429 0.3137 0.097 Uiso calc R 1 . . H
H18D 0.6888 0.3767 0.2592 0.097 Uiso calc R 1 . . H
C19B 0.66083(12) 0.49536(13) 0.22132(11) 0.0553(5) Uani d . 1 . . C
C20B 0.64862(14) 0.57815(15) 0.24098(11) 0.0629(6) Uani d . 1 . . C
H20B 0.6695 0.5930 0.2854 0.075 Uiso calc R 1 . . H
C21B 0.60674(14) 0.63908(13) 0.19726(12) 0.0612(6) Uani d . 1 . . C
C22B 0.57653(13) 0.61750(13) 0.13133(11) 0.0561(5) Uani d . 1 . . C
C23B 0.58890(13) 0.53525(14) 0.11191(11) 0.0579(5) Uani d . 1 . . C
H23B 0.5688 0.5209 0.0674 0.069 Uiso calc R 1 . . H
C24B 0.62958(12) 0.47352(12) 0.15534(11) 0.0529(5) Uani d . 1 . . C
C25B 0.63240(13) 0.38470(13) 0.13043(13) 0.0712(7) Uani d . 1 . . C
H25C 0.6151 0.3454 0.1615 0.085 Uiso calc R 1 . . H
H25D 0.5917 0.3787 0.0877 0.085 Uiso calc R 1 . . H
O26B 0.72018(8) 0.36591(8) 0.12353(8) 0.0620(4) Uani d . 1 . . O
C27B 0.73532(12) 0.28645(12) 0.10082(10) 0.0490(5) Uani d . 1 . . C
C28B 0.67016(14) 0.22507(13) 0.08635(11) 0.0632(6) Uani d . 1 . . C
H28B 0.6133 0.2373 0.0908 0.076 Uiso calc R 1 . . H
C29B 0.69013(15) 0.14582(14) 0.06528(11) 0.0683(6) Uani d . 1 . . C
H29B 0.6468 0.1042 0.0568 0.082 Uiso calc R 1 . . H
C30B 0.77274(16) 0.12772(14) 0.05678(12) 0.0737(7) Uani d . 1 . . C
H30B 0.7857 0.0745 0.0421 0.088 Uiso calc R 1 . . H
C31B 0.83654(15) 0.18956(13) 0.07031(12) 0.0688(6) Uani d . 1 . . C
H31B 0.8926 0.1773 0.0641 0.083 Uiso calc R 1 . . H
C32B 0.81995(12) 0.26955(12) 0.09296(10) 0.0508(5) Uani d . 1 . . C
C33B 0.89683(13) 0.32842(13) 0.10781(12) 0.0621(6) Uani d . 1 . . C
O34B 0.96723(11) 0.30439(11) 0.09933(15) 0.1351(10) Uani d . 1 . . O
C35B 0.5943(2) 0.72788(15) 0.22187(16) 0.1033(10) Uani d . 1 . . C
H35D 0.6144 0.7299 0.2694 0.155 Uiso calc R 1 . . H
H35E 0.5331 0.7427 0.2102 0.155 Uiso calc R 1 . . H
H35F 0.6275 0.7673 0.2016 0.155 Uiso calc R 1 . . H
C36B 0.52947(17) 0.68101(17) 0.08125(13) 0.0884(8) Uani d . 1 . . C
H36D 0.5096 0.6536 0.0390 0.133 Uiso calc R 1 . . H
H36E 0.5690 0.7262 0.0767 0.133 Uiso calc R 1 . . H
H36F 0.4799 0.7036 0.0962 0.133 Uiso calc R 1 . . H
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
N1A 0.0443(9) 0.0631(11) 0.0662(12) 0.0092(8) 0.0223(8) 0.0008(9)
C2A 0.0427(11) 0.0493(12) 0.0750(15) 0.0038(9) 0.0225(10) 0.0068(11)
C3A 0.0622(14) 0.0558(13) 0.0956(17) 0.0138(11) 0.0365(13) 0.0066(12)
C4A 0.0652(16) 0.0695(16) 0.121(2) 0.0260(13) 0.0443(16) 0.0229(16)
C5A 0.0488(14) 0.0816(18) 0.119(2) 0.0239(12) 0.0214(15) 0.0359(17)
C6A 0.0513(13) 0.0757(16) 0.0872(17) 0.0092(11) 0.0112(12) 0.0212(13)
C7A 0.0392(11) 0.0502(11) 0.0780(15) 0.0052(9) 0.0183(10) 0.0126(11)
N8A 0.0365(9) 0.0571(10) 0.0771(12) -0.0004(7) 0.0119(8) -0.0037(9)
C9A 0.0417(12) 0.0742(14) 0.0642(13) -0.0079(10) 0.0173(10) -0.0047(11)
O10A 0.0477(10) 0.1178(15) 0.1543(18) -0.0185(9) 0.0318(11) -0.0527(13)
C11A 0.0489(12) 0.0578(12) 0.0566(12) -0.0074(9) 0.0161(9) -0.0001(10)
C12A 0.0594(14) 0.0723(16) 0.0857(17) -0.0161(12) 0.0197(12) -0.0149(13)
C13A 0.0814(18) 0.0646(15) 0.103(2) -0.0197(13) 0.0302(15) -0.0248(14)
C14A 0.0825(18) 0.0551(14) 0.106(2) -0.0027(12) 0.0435(15) -0.0084(13)
C15A 0.0578(13) 0.0544(13) 0.1035(19) -0.0026(10) 0.0342(13) -0.0023(12)
C16A 0.0505(12) 0.0493(12) 0.0711(14) -0.0048(9) 0.0222(10) 0.0004(10)
O17A 0.0430(8) 0.0535(9) 0.1170(13) -0.0083(6) 0.0310(8) -0.0137(8)
C18A 0.0462(13) 0.0594(14) 0.145(2) -0.0071(10) 0.0374(14) -0.0100(14)
C19A 0.0394(11) 0.0535(13) 0.0945(18) -0.0049(9) 0.0289(11) -0.0040(12)
C20A 0.0548(13) 0.0679(15) 0.0768(16) -0.0085(11) 0.0237(11) -0.0154(12)
C21A 0.0607(13) 0.0609(14) 0.0674(15) 0.0000(10) 0.0271(11) -0.0004(11)
C22A 0.0628(14) 0.0529(12) 0.0721(15) -0.0021(10) 0.0272(11) -0.0048(11)
C23A 0.0560(13) 0.0664(14) 0.0627(14) -0.0003(10) 0.0208(10) -0.0009(11)
C24A 0.0369(11) 0.0592(13) 0.0891(17) 0.0034(9) 0.0269(11) 0.0104(12)
C25A 0.0494(13) 0.0790(16) 0.1055(19) 0.0147(11) 0.0359(13) 0.0319(14)
O26A 0.0419(8) 0.0758(10) 0.0832(11) 0.0064(7) 0.0230(7) 0.0221(8)
C27A 0.0496(12) 0.0446(11) 0.0723(14) -0.0010(9) 0.0168(10) 0.0078(10)
C28A 0.0520(14) 0.0741(16) 0.100(2) 0.0104(11) 0.0149(13) 0.0258(14)
C29A 0.0741(19) 0.0882(18) 0.090(2) 0.0060(14) -0.0033(15) 0.0157(16)
C30A 0.096(2) 0.107(2) 0.0629(16) 0.0003(17) 0.0076(15) -0.0001(15)
C31A 0.0741(17) 0.0861(17) 0.0627(15) -0.0037(13) 0.0221(13) -0.0130(13)
C32A 0.0508(12) 0.0508(11) 0.0622(14) -0.0061(9) 0.0164(10) -0.0099(10)
C33A 0.0435(11) 0.0645(13) 0.0703(15) -0.0076(9) 0.0220(10) -0.0118(11)
O34A 0.0494(10) 0.1789(19) 0.0812(12) 0.0041(11) 0.0271(9) 0.0058(12)
C35A 0.123(3) 0.093(2) 0.0774(18) -0.0022(17) 0.0316(17) 0.0133(16)
C36A 0.132(3) 0.0547(15) 0.101(2) -0.0114(15) 0.0346(18) -0.0093(14)
N1B 0.0390(9) 0.0563(10) 0.0585(10) -0.0017(7) 0.0160(7) -0.0051(8)
C2B 0.0367(10) 0.0502(11) 0.0580(12) -0.0002(8) 0.0155(9) 0.0008(9)
C3B 0.0653(14) 0.0712(14) 0.0576(13) -0.0074(11) 0.0241(11) 0.0002(11)
C4B 0.0747(16) 0.0763(16) 0.0765(17) -0.0141(13) 0.0412(13) 0.0042(13)
C5B 0.0533(13) 0.0632(14) 0.0890(18) -0.0152(10) 0.0309(12) -0.0008(12)
C6B 0.0482(12) 0.0635(13) 0.0663(14) -0.0104(10) 0.0184(10) -0.0027(11)
C7B 0.0393(10) 0.0485(11) 0.0559(12) -0.0021(8) 0.0173(9) 0.0025(9)
N8B 0.0461(9) 0.0642(10) 0.0518(10) -0.0174(8) 0.0133(8) -0.0002(8)
C9B 0.0387(11) 0.0546(11) 0.0558(13) 0.0003(9) 0.0086(9) 0.0014(10)
O10B 0.0442(9) 0.1323(15) 0.0684(10) -0.0206(9) 0.0032(7) 0.0109(10)
C11B 0.0509(11) 0.0417(10) 0.0490(12) -0.0006(8) 0.0119(9) -0.0007(9)
C12B 0.0611(14) 0.0678(14) 0.0533(13) -0.0074(11) 0.0071(10) -0.0017(11)
C13B 0.0875(19) 0.0886(17) 0.0458(13) -0.0125(14) 0.0089(12) 0.0045(12)
C14B 0.0871(18) 0.0809(16) 0.0587(15) -0.0070(13) 0.0343(13) 0.0082(12)
C15B 0.0562(13) 0.0712(14) 0.0666(15) -0.0014(11) 0.0247(11) 0.0108(11)
C16B 0.0477(11) 0.0466(11) 0.0521(12) 0.0026(8) 0.0145(9) 0.0041(9)
O17B 0.0356(7) 0.0847(10) 0.0632(9) 0.0008(6) 0.0112(6) 0.0241(8)
C18B 0.0411(12) 0.0984(18) 0.1003(19) -0.0049(12) 0.0103(12) 0.0401(15)
C19B 0.0335(10) 0.0616(13) 0.0722(15) 0.0013(9) 0.0148(10) 0.0169(11)
C20B 0.0535(13) 0.0773(16) 0.0590(13) -0.0089(11) 0.0147(10) -0.0020(12)
C21B 0.0548(13) 0.0577(13) 0.0754(16) 0.0006(10) 0.0239(11) 0.0006(12)
C22B 0.0434(11) 0.0581(13) 0.0708(15) 0.0054(9) 0.0210(10) 0.0116(11)
C23B 0.0450(11) 0.0729(15) 0.0570(13) 0.0023(10) 0.0138(9) -0.0028(11)
C24B 0.0328(10) 0.0537(12) 0.0753(15) 0.0016(8) 0.0185(10) -0.0010(11)
C25B 0.0405(12) 0.0618(14) 0.116(2) 0.0016(10) 0.0268(12) -0.0124(13)
O26B 0.0394(8) 0.0512(8) 0.1001(11) -0.0010(6) 0.0255(7) -0.0127(8)
C27B 0.0417(10) 0.0474(11) 0.0575(12) 0.0026(8) 0.0102(9) 0.0008(9)
C28B 0.0472(12) 0.0588(13) 0.0845(16) -0.0041(10) 0.0166(11) -0.0073(11)
C29B 0.0620(15) 0.0581(14) 0.0822(16) -0.0113(11) 0.0097(12) -0.0074(12)
C30B 0.0699(16) 0.0510(13) 0.0987(18) 0.0043(11) 0.0150(13) -0.0148(12)
C31B 0.0525(13) 0.0562(13) 0.0996(18) 0.0078(10) 0.0209(12) -0.0087(12)
C32B 0.0418(11) 0.0494(11) 0.0605(12) 0.0037(8) 0.0098(9) 0.0006(9)
C33B 0.0384(11) 0.0563(13) 0.0929(16) 0.0031(9) 0.0172(10) -0.0056(12)
O34B 0.0498(11) 0.0799(12) 0.286(3) -0.0069(9) 0.0598(15) -0.0536(15)
C35B 0.126(3) 0.0609(16) 0.130(3) 0.0005(16) 0.043(2) -0.0191(16)
C36B 0.0767(18) 0.0877(18) 0.104(2) 0.0227(14) 0.0268(15) 0.0353(16)
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
N1A C33A . 1.342(3) y
N1A C2A . 1.418(2) y
N1A H1A . 0.8600 ?
C2A C7A . 1.381(3) ?
C2A C3A . 1.389(3) ?
C3A C4A . 1.360(3) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.363(4) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.390(3) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.390(3) ?
C6A H6A . 0.9300 ?
C7A N8A . 1.426(2) y
N8A C9A . 1.348(3) y
N8A H8A . 0.8600 ?
C9A O10A . 1.213(2) y
C9A C11A . 1.496(3) ?
C11A C12A . 1.386(3) ?
C11A C16A . 1.394(3) ?
C12A C13A . 1.368(3) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.367(3) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.371(3) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.387(3) ?
C15A H15A . 0.9300 ?
C16A O17A . 1.376(2) ?
O17A C18A . 1.433(2) ?
C18A C19A . 1.505(3) ?
C18A H18A . 0.9700 ?
C18A H18B . 0.9700 ?
C19A C20A . 1.376(3) ?
C19A C24A . 1.388(3) ?
C20A C21A . 1.385(3) ?
C20A H20A . 0.9300 ?
C21A C22A . 1.393(3) ?
C21A C35A . 1.506(3) ?
C22A C23A . 1.372(3) ?
C22A C36A . 1.512(3) ?
C23A C24A . 1.388(3) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.494(3) ?
C25A O26A . 1.445(2) ?
C25A H25A . 0.9700 ?
C25A H25B . 0.9700 ?
O26A C27A . 1.371(2) ?
C27A C28A . 1.384(3) ?
C27A C32A . 1.398(3) ?
C28A C29A . 1.368(3) ?
C28A H28A . 0.9300 ?
C29A C30A . 1.358(4) ?
C29A H29A . 0.9300 ?
C30A C31A . 1.362(4) ?
C30A H30A . 0.9300 ?
C31A C32A . 1.389(3) ?
C31A H31A . 0.9300 ?
C32A C33A . 1.486(3) ?
C33A O34A . 1.220(2) y
C35A H35A . 0.9600 ?
C35A H35B . 0.9600 ?
C35A H35C . 0.9600 ?
C36A H36A . 0.9600 ?
C36A H36B . 0.9600 ?
C36A H36C . 0.9600 ?
N1B C33B . 1.336(2) y
N1B C2B . 1.434(2) y
N1B H1B . 0.8600 ?
C2B C3B . 1.377(3) ?
C2B C7B . 1.391(3) ?
C3B C4B . 1.374(3) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.364(3) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.363(3) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.400(3) ?
C6B H6B . 0.9300 ?
C7B N8B . 1.409(2) y
N8B C9B . 1.348(2) y
N8B H8B . 0.8600 ?
C9B O10B . 1.218(2) y
C9B C11B . 1.500(3) ?
C11B C12B . 1.388(3) ?
C11B C16B . 1.398(3) ?
C12B C13B . 1.369(3) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.366(3) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.376(3) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.387(3) ?
C15B H15B . 0.9300 ?
C16B O17B . 1.368(2) ?
O17B C18B . 1.443(2) ?
C18B C19B . 1.497(3) ?
C18B H18C . 0.9700 ?
C18B H18D . 0.9700 ?
C19B C24B . 1.382(3) ?
C19B C20B . 1.392(3) ?
C20B C21B . 1.380(3) ?
C20B H20B . 0.9300 ?
C21B C22B . 1.378(3) ?
C21B C35B . 1.516(3) ?
C22B C23B . 1.383(3) ?
C22B C36B . 1.508(3) ?
C23B C24B . 1.379(3) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.496(3) ?
C25B O26B . 1.436(2) ?
C25B H25C . 0.9700 ?
C25B H25D . 0.9700 ?
O26B C27B . 1.376(2) ?
C27B C28B . 1.387(3) ?
C27B C32B . 1.388(2) ?
C28B C29B . 1.381(3) ?
C28B H28B . 0.9300 ?
C29B C30B . 1.366(3) ?
C29B H29B . 0.9300 ?
C30B C31B . 1.377(3) ?
C30B H30B . 0.9300 ?
C31B C32B . 1.389(3) ?
C31B H31B . 0.9300 ?
C32B C33B . 1.494(3) ?
C33B O34B . 1.208(2) y
C35B H35D . 0.9600 ?
C35B H35E . 0.9600 ?
C35B H35F . 0.9600 ?
C36B H36D . 0.9600 ?
C36B H36E . 0.9600 ?
C36B H36F . 0.9600 ?