#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/12/4021234.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_4021234
loop_
_publ_author_name
'Jonathan P. Hill'
'Ian J. Hewitt'
'Christopher E. Anson'
'Annie K. Powell'
'Amy Lea McCarty'
'Paul A. Karr'
'Melvin E. Zandler'
'Francis D'Souza'
_publ_section_title
;
 Highly Nonplanar, Electron Deficient, N-Substituted
 tetra-Oxocyclohexadienylidene Porphyrinogens:
 Structural, Computational, and Electrochemical Investigations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5861
_journal_page_last               5869
_journal_paper_doi               10.1021/jo049401d
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C100.5 H117 N4 O4.5'
_chemical_formula_weight         1452.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.592(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.275(2)
_cell_length_b                   18.330(2)
_cell_length_c                   22.8247(18)
_cell_measurement_temperature    200(2)
_cell_volume                     8707.8(14)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.108
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C100.50 H117 N4 O4.50'
_cod_database_code               4021234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.32642(13) 0.46496(13) 0.12769(13) 0.0414(6) Uani 1 1 d . . .
H1 H 0.3306 0.4646 0.0912 0.050 Uiso 1 1 calc R . .
N2 N 0.28310(12) 0.31321(13) 0.04443(13) 0.0390(6) Uani 1 1 d . . .
N3 N 0.19634(13) 0.40297(13) -0.09037(13) 0.0417(6) Uani 1 1 d . . .
H3 H 0.2365 0.4178 -0.0714 0.050 Uiso 1 1 calc R . .
N4 N 0.21189(12) 0.54804(12) -0.00032(13) 0.0381(6) Uani 1 1 d . . .
C1 C 0.30358(16) 0.52295(16) 0.14980(16) 0.0427(8) Uani 1 1 d . . .
C2 C 0.30033(18) 0.49933(18) 0.20574(18) 0.0505(9) Uani 1 1 d . . .
H2 H 0.2843 0.5266 0.2307 0.061 Uiso 1 1 calc R . .
C3 C 0.32464(18) 0.42844(18) 0.21932(18) 0.0509(9) Uani 1 1 d . . .
H3 H 0.3287 0.3995 0.2555 0.061 Uiso 1 1 calc R . .
C4 C 0.34175(16) 0.40751(16) 0.17147(16) 0.0425(8) Uani 1 1 d . . .
C5 C 0.36629(15) 0.33875(16) 0.16023(17) 0.0423(8) Uani 1 1 d . . .
C6 C 0.34622(15) 0.31462(16) 0.09277(16) 0.0404(7) Uani 1 1 d . . .
C7 C 0.38444(17) 0.28982(18) 0.06514(18) 0.0500(8) Uani 1 1 d . . .
H7 H 0.4299 0.2858 0.0866 0.060 Uiso 1 1 calc R . .
C8 C 0.34484(17) 0.27168(18) 0.00047(18) 0.0499(8) Uani 1 1 d . . .
H8 H 0.3587 0.2534 -0.0300 0.060 Uiso 1 1 calc R . .
C9 C 0.28197(15) 0.28462(16) -0.01223(16) 0.0403(7) Uani 1 1 d . . .
C10 C 0.22318(15) 0.27226(16) -0.07235(16) 0.0416(7) Uani 1 1 d . . .
C11 C 0.17658(16) 0.33129(16) -0.09633(17) 0.0438(8) Uani 1 1 d . . .
C12 C 0.11059(16) 0.33144(17) -0.12518(18) 0.0493(9) Uani 1 1 d . . .
H12 H 0.0838 0.2897 -0.1340 0.059 Uiso 1 1 calc R . .
C13 C 0.08953(17) 0.40371(17) -0.13942(18) 0.0500(8) Uani 1 1 d . . .
H13 H 0.0461 0.4196 -0.1596 0.060 Uiso 1 1 calc R . .
C14 C 0.14312(15) 0.44794(16) -0.11891(17) 0.0425(7) Uani 1 1 d . . .
C15 C 0.15194(16) 0.52620(16) -0.12136(17) 0.0433(8) Uani 1 1 d . . .
C16 C 0.20429(15) 0.55944(15) -0.06328(16) 0.0402(7) Uani 1 1 d . . .
C17 C 0.25325(17) 0.60392(18) -0.05906(18) 0.0500(8) Uani 1 1 d . . .
H17 H 0.2608 0.6196 -0.0947 0.060 Uiso 1 1 calc R . .
C18 C 0.29024(17) 0.62216(18) 0.00689(18) 0.0499(8) Uani 1 1 d . . .
H18 H 0.3271 0.6528 0.0237 0.060 Uiso 1 1 calc R . .
C19 C 0.26432(15) 0.58837(15) 0.04305(16) 0.0392(7) Uani 1 1 d . . .
C20 C 0.28523(15) 0.59120(17) 0.11388(17) 0.0430(8) Uani 1 1 d . . .
C21 C 0.22698(15) 0.31879(17) 0.05679(18) 0.0441(8) Uani 1 1 d . . .
H21A H 0.1938 0.3485 0.0217 0.053 Uiso 1 1 calc R . .
H21B H 0.2394 0.3446 0.0989 0.053 Uiso 1 1 calc R . .
C22 C 0.19849(17) 0.24585(18) 0.05965(18) 0.0481(8) Uani 1 1 d . . .
C23 C 0.2355(2) 0.1872(2) 0.0886(3) 0.0894(17) Uani 1 1 d . . .
H23 H 0.2809 0.1908 0.1062 0.107 Uiso 1 1 calc R . .
C24 C 0.2077(3) 0.1216(3) 0.0928(4) 0.110(2) Uani 1 1 d . . .
H24 H 0.2343 0.0807 0.1131 0.132 Uiso 1 1 calc R . .
C25 C 0.1432(4) 0.1154(3) 0.0683(3) 0.104(2) Uani 1 1 d . . .
H25 H 0.1243 0.0703 0.0708 0.125 Uiso 1 1 calc R . .
C26 C 0.1063(3) 0.1740(4) 0.0404(4) 0.114(2) Uani 1 1 d . . .
H26 H 0.0610 0.1706 0.0242 0.137 Uiso 1 1 calc R . .
C27 C 0.1332(2) 0.2385(3) 0.0348(3) 0.0817(14) Uani 1 1 d . . .
H27 H 0.1062 0.2787 0.0135 0.098 Uiso 1 1 calc R . .
C28 C 0.16416(16) 0.51609(17) 0.01742(18) 0.0461(8) Uani 1 1 d . . .
H28A H 0.1870 0.4889 0.0590 0.055 Uiso 1 1 calc R . .
H28B H 0.1381 0.4805 -0.0168 0.055 Uiso 1 1 calc R . .
C29 C 0.11997(18) 0.5698(2) 0.02539(19) 0.0549(9) Uani 1 1 d . . .
C30 C 0.1004(4) 0.5577(3) 0.0720(4) 0.145(3) Uani 1 1 d . . .
H30 H 0.1145 0.5150 0.0982 0.174 Uiso 1 1 calc R . .
C31 C 0.0608(6) 0.6056(5) 0.0822(6) 0.197(5) Uani 1 1 d . . .
H31 H 0.0490 0.5962 0.1163 0.236 Uiso 1 1 calc R . .
C32 C 0.0383(3) 0.6653(4) 0.0454(4) 0.122(2) Uani 1 1 d . . .
H32 H 0.0087 0.6966 0.0512 0.146 Uiso 1 1 calc R . .
C33 C 0.0587(3) 0.6801(3) 0.0000(3) 0.1060(19) Uani 1 1 d . . .
H33 H 0.0446 0.7233 -0.0255 0.127 Uiso 1 1 calc R . .
C34 C 0.1002(3) 0.6327(3) -0.0100(3) 0.0899(16) Uani 1 1 d . . .
H34 H 0.1148 0.6442 -0.0416 0.108 Uiso 1 1 calc R . .
C35 C 0.40828(16) 0.29573(16) 0.21191(17) 0.0456(8) Uani 1 1 d . . .
C36 C 0.44348(17) 0.32395(18) 0.27705(18) 0.0506(9) Uani 1 1 d . . .
H36 H 0.4397 0.3745 0.2839 0.061 Uiso 1 1 calc R . .
C37 C 0.48161(18) 0.28305(18) 0.32917(19) 0.0538(9) Uani 1 1 d . . .
C38 C 0.4861(2) 0.2041(2) 0.3186(2) 0.0676(12) Uani 1 1 d . . .
C39 C 0.45243(17) 0.17358(18) 0.2525(2) 0.0530(9) Uani 1 1 d . . .
C40 C 0.41711(16) 0.21885(17) 0.20305(19) 0.0495(8) Uani 1 1 d . . .
H40 H 0.3968 0.1994 0.1599 0.059 Uiso 1 1 calc R . .
C41 C 0.5192(2) 0.3150(2) 0.3977(2) 0.0691(12) Uani 1 1 d . . .
C42 C 0.5106(3) 0.3973(2) 0.3976(2) 0.0900(16) Uani 1 1 d . . .
H42A H 0.5356 0.4164 0.4420 0.135 Uiso 1 1 calc R . .
H42B H 0.4650 0.4087 0.3827 0.135 Uiso 1 1 calc R . .
H42C H 0.5254 0.4200 0.3679 0.135 Uiso 1 1 calc R . .
C43 C 0.5905(3) 0.3012(4) 0.4222(4) 0.137(3) Uani 1 1 d . . .
H43A H 0.6141 0.3223 0.4660 0.206 Uiso 1 1 calc R . .
H43B H 0.6050 0.3238 0.3923 0.206 Uiso 1 1 calc R . .
H43C H 0.5984 0.2485 0.4243 0.206 Uiso 1 1 calc R . .
C44 C 0.4952(4) 0.2822(3) 0.4443(3) 0.136(3) Uani 1 1 d . . .
H44A H 0.5197 0.3028 0.4882 0.203 Uiso 1 1 calc R . .
H44B H 0.5011 0.2291 0.4462 0.203 Uiso 1 1 calc R . .
H44C H 0.4495 0.2935 0.4285 0.203 Uiso 1 1 calc R . .
C45 C 0.45505(19) 0.09074(19) 0.2422(2) 0.0589(10) Uani 1 1 d . . .
C46 C 0.4190(3) 0.0713(2) 0.1697(3) 0.0917(16) Uani 1 1 d . . .
H46A H 0.4216 0.0185 0.1642 0.138 Uiso 1 1 calc R . .
H46B H 0.4382 0.0971 0.1453 0.138 Uiso 1 1 calc R . .
H46C H 0.3738 0.0856 0.1530 0.138 Uiso 1 1 calc R . .
C47 C 0.5240(2) 0.0639(3) 0.2667(3) 0.0984(18) Uani 1 1 d . . .
H47A H 0.5239 0.0114 0.2588 0.148 Uiso 1 1 calc R . .
H47B H 0.5481 0.0737 0.3137 0.148 Uiso 1 1 calc R . .
H47C H 0.5444 0.0895 0.2432 0.148 Uiso 1 1 calc R . .
C48 C 0.4228(3) 0.0511(2) 0.2780(3) 0.0969(18) Uani 1 1 d . . .
H48A H 0.4242 -0.0016 0.2716 0.145 Uiso 1 1 calc R . .
H48B H 0.3780 0.0670 0.2607 0.145 Uiso 1 1 calc R . .
H48C H 0.4454 0.0624 0.3249 0.145 Uiso 1 1 calc R . .
C49 C 0.21468(16) 0.20789(17) -0.10743(17) 0.0456(8) Uani 1 1 d . . .
C50 C 0.25458(18) 0.14543(17) -0.07782(18) 0.0484(8) Uani 1 1 d . . .
H50 H 0.2830 0.1473 -0.0323 0.058 Uiso 1 1 calc R . .
C51 C 0.25396(18) 0.08471(17) -0.11085(18) 0.0477(8) Uani 1 1 d . . .
C52 C 0.21001(19) 0.08173(19) -0.1817(2) 0.0544(9) Uani 1 1 d . . .
C53 C 0.16340(17) 0.14138(19) -0.21200(18) 0.0499(8) Uani 1 1 d . . .
C54 C 0.16757(18) 0.20089(18) -0.17480(18) 0.0507(9) Uani 1 1 d . . .
H54 H 0.1380 0.2397 -0.1941 0.061 Uiso 1 1 calc R . .
C55 C 0.2971(2) 0.01955(19) -0.0771(2) 0.0599(10) Uani 1 1 d . . .
C56 C 0.3337(3) 0.0312(2) -0.0034(2) 0.0931(17) Uani 1 1 d . . .
H56A H 0.3609 -0.0113 0.0168 0.140 Uiso 1 1 calc R . .
H56B H 0.3031 0.0376 0.0148 0.140 Uiso 1 1 calc R . .
H56C H 0.3606 0.0749 0.0054 0.140 Uiso 1 1 calc R . .
C57 C 0.2579(3) -0.0498(2) -0.0892(3) 0.111(2) Uani 1 1 d . . .
H57A H 0.2865 -0.0907 -0.0671 0.166 Uiso 1 1 calc R . .
H57B H 0.2354 -0.0594 -0.1364 0.166 Uiso 1 1 calc R . .
H57C H 0.2265 -0.0440 -0.0720 0.166 Uiso 1 1 calc R . .
C58 C 0.3477(3) 0.0111(3) -0.1032(3) 0.1064(19) Uani 1 1 d . . .
H58A H 0.3756 -0.0306 -0.0817 0.160 Uiso 1 1 calc R . .
H58B H 0.3736 0.0555 -0.0938 0.160 Uiso 1 1 calc R . .
H58C H 0.3258 0.0029 -0.1506 0.160 Uiso 1 1 calc R . .
C59 C 0.1144(2) 0.1364(2) -0.2843(2) 0.0633(10) Uani 1 1 d . . .
C60 C 0.0747(3) 0.0659(3) -0.2970(3) 0.0955(17) Uani 1 1 d . . .
H60A H 0.1036 0.0238 -0.2832 0.143 Uiso 1 1 calc R . .
H60B H 0.0454 0.0620 -0.3438 0.143 Uiso 1 1 calc R . .
H60C H 0.0498 0.0672 -0.2719 0.143 Uiso 1 1 calc R . .
C61 C 0.1492(3) 0.1360(3) -0.3274(2) 0.0796(13) Uani 1 1 d . . .
H61A H 0.1790 0.0947 -0.3153 0.119 Uiso 1 1 calc R . .
H61B H 0.1731 0.1817 -0.3212 0.119 Uiso 1 1 calc R . .
H61C H 0.1176 0.1315 -0.3735 0.119 Uiso 1 1 calc R . .
C62 C 0.0686(3) 0.2012(3) -0.3046(3) 0.119(2) Uani 1 1 d . . .
H62A H 0.0379 0.1967 -0.3510 0.179 Uiso 1 1 calc R . .
H62B H 0.0931 0.2465 -0.2978 0.179 Uiso 1 1 calc R . .
H62C H 0.0452 0.2022 -0.2780 0.179 Uiso 1 1 calc R . .
C63 C 0.11647(17) 0.56697(17) -0.17721(18) 0.0478(8) Uani 1 1 d . . .
C64 C 0.07332(17) 0.53351(18) -0.23853(18) 0.0503(9) Uani 1 1 d . . .
H64 H 0.0673 0.4822 -0.2393 0.060 Uiso 1 1 calc R . .
C65 C 0.04121(17) 0.57091(18) -0.29464(18) 0.0485(8) Uani 1 1 d . . .
C66 C 0.05317(17) 0.65061(19) -0.29440(19) 0.0526(9) Uani 1 1 d . . .
C67 C 0.09606(17) 0.68613(17) -0.23202(18) 0.0501(9) Uani 1 1 d . . .
C68 C 0.12309(17) 0.64492(17) -0.17777(19) 0.0504(9) Uani 1 1 d . . .
H68 H 0.1481 0.6687 -0.1373 0.060 Uiso 1 1 calc R . .
C69 C -0.00559(18) 0.5341(2) -0.35845(19) 0.0591(10) Uani 1 1 d . . .
C70 C -0.0113(3) 0.4525(3) -0.3485(3) 0.115(2) Uani 1 1 d . . .
H70A H -0.0412 0.4303 -0.3901 0.173 Uiso 1 1 calc R . .
H70B H -0.0273 0.4453 -0.3159 0.173 Uiso 1 1 calc R . .
H70C H 0.0311 0.4296 -0.3331 0.173 Uiso 1 1 calc R . .
C71 C 0.0179(2) 0.5424(3) -0.4108(2) 0.0748(12) Uani 1 1 d . . .
H71A H -0.0123 0.5182 -0.4511 0.112 Uiso 1 1 calc R . .
H71B H 0.0605 0.5200 -0.3952 0.112 Uiso 1 1 calc R . .
H71C H 0.0207 0.5943 -0.4194 0.112 Uiso 1 1 calc R . .
C72 C -0.0723(2) 0.5686(3) -0.3836(2) 0.0925(16) Uani 1 1 d . . .
H72A H -0.1019 0.5446 -0.4244 0.139 Uiso 1 1 calc R . .
H72B H -0.0697 0.6207 -0.3918 0.139 Uiso 1 1 calc R . .
H72C H -0.0882 0.5627 -0.3507 0.139 Uiso 1 1 calc R . .
C73 C 0.11116(18) 0.76793(19) -0.2307(2) 0.0602(10) Uani 1 1 d . . .
C74 C 0.1502(3) 0.7946(2) -0.1598(3) 0.111(2) Uani 1 1 d . . .
H74A H 0.1593 0.8468 -0.1599 0.167 Uiso 1 1 calc R . .
H74B H 0.1907 0.7675 -0.1391 0.167 Uiso 1 1 calc R . .
H74C H 0.1254 0.7865 -0.1351 0.167 Uiso 1 1 calc R . .
C75 C 0.0501(2) 0.8143(2) -0.2613(3) 0.0756(13) Uani 1 1 d . . .
H75A H 0.0618 0.8659 -0.2595 0.113 Uiso 1 1 calc R . .
H75B H 0.0250 0.8069 -0.2370 0.113 Uiso 1 1 calc R . .
H75C H 0.0245 0.7997 -0.3071 0.113 Uiso 1 1 calc R . .
C76 C 0.1504(3) 0.7802(3) -0.2685(3) 0.1029(19) Uani 1 1 d . . .
H76A H 0.1603 0.8322 -0.2680 0.154 Uiso 1 1 calc R . .
H76B H 0.1256 0.7639 -0.3139 0.154 Uiso 1 1 calc R . .
H76C H 0.1905 0.7524 -0.2479 0.154 Uiso 1 1 calc R . .
C77 C 0.28991(16) 0.65788(16) 0.14445(17) 0.0446(8) Uani 1 1 d . . .
C78 C 0.25854(18) 0.72127(17) 0.1060(2) 0.0514(9) Uani 1 1 d . . .
H78 H 0.2370 0.7166 0.0597 0.062 Uiso 1 1 calc R . .
C79 C 0.25828(19) 0.78706(18) 0.1327(2) 0.0561(10) Uani 1 1 d . . .
C80 C 0.2921(2) 0.7940(2) 0.2039(2) 0.0685(12) Uani 1 1 d . . .
C81 C 0.33105(18) 0.7329(2) 0.2442(2) 0.0567(10) Uani 1 1 d . . .
C82 C 0.32644(18) 0.66809(19) 0.21372(19) 0.0551(9) Uani 1 1 d . . .
H82 H 0.3486 0.6273 0.2397 0.066 Uiso 1 1 calc R . .
C83 C 0.2224(3) 0.8528(2) 0.0907(3) 0.0757(13) Uani 1 1 d . . .
C84 C 0.1939(3) 0.8356(3) 0.0175(3) 0.109(2) Uani 1 1 d . . .
H84A H 0.1715 0.8787 -0.0078 0.163 Uiso 1 1 calc R . .
H84B H 0.1634 0.7950 0.0071 0.163 Uiso 1 1 calc R . .
H84C H 0.2284 0.8219 0.0063 0.163 Uiso 1 1 calc R . .
C85 C 0.2696(3) 0.9175(3) 0.1051(4) 0.125(2) Uani 1 1 d . . .
H85A H 0.2467 0.9596 0.0785 0.188 Uiso 1 1 calc R . .
H85B H 0.3044 0.9034 0.0943 0.188 Uiso 1 1 calc R . .
H85C H 0.2877 0.9303 0.1516 0.188 Uiso 1 1 calc R . .
C86 C 0.1672(3) 0.8750(3) 0.1069(4) 0.116(2) Uani 1 1 d . . .
H86A H 0.1447 0.9173 0.0803 0.174 Uiso 1 1 calc R . .
H86B H 0.1848 0.8875 0.1534 0.174 Uiso 1 1 calc R . .
H86C H 0.1371 0.8342 0.0972 0.174 Uiso 1 1 calc R . .
C87 C 0.3749(2) 0.7449(3) 0.3164(2) 0.0765(14) Uani 1 1 d . . .
C88 C 0.4150(4) 0.6781(4) 0.3476(3) 0.154(4) Uani 1 1 d . . .
H88A H 0.4429 0.6879 0.3940 0.232 Uiso 1 1 calc R . .
H88B H 0.4415 0.6664 0.3254 0.232 Uiso 1 1 calc R . .
H88C H 0.3868 0.6369 0.3437 0.232 Uiso 1 1 calc R . .
C89 C 0.3373(3) 0.7656(4) 0.3541(3) 0.125(2) Uani 1 1 d . . .
H89A H 0.3673 0.7734 0.4003 0.188 Uiso 1 1 calc R . .
H89B H 0.3074 0.7263 0.3505 0.188 Uiso 1 1 calc R . .
H89C H 0.3132 0.8106 0.3358 0.188 Uiso 1 1 calc R . .
C90 C 0.4216(3) 0.8076(4) 0.3224(4) 0.145(3) Uani 1 1 d . . .
H90A H 0.4505 0.8164 0.3687 0.218 Uiso 1 1 calc R . .
H90B H 0.3970 0.8520 0.3028 0.218 Uiso 1 1 calc R . .
H90C H 0.4469 0.7942 0.2994 0.218 Uiso 1 1 calc R . .
O1 O 0.5188(2) 0.16447(17) 0.36592(18) 0.1259(17) Uani 1 1 d . . .
O2 O 0.21259(17) 0.03008(16) -0.21573(15) 0.0858(10) Uani 1 1 d . . .
O3 O 0.02788(18) 0.68633(16) -0.34593(16) 0.0908(11) Uani 1 1 d . . .
O4 O 0.2871(2) 0.85087(19) 0.2304(2) 0.1271(17) Uani 1 1 d . . .
C101 C 0.2870(3) 0.3451(3) -0.1935(3) 0.0929(16) Uani 1 1 d . . .
C102 C 0.3270(3) 0.3931(5) -0.1469(4) 0.115(2) Uani 1 1 d . . .
H102 H 0.3661 0.3762 -0.1125 0.138 Uiso 1 1 calc R . .
C103 C 0.3107(5) 0.4656(5) -0.1497(5) 0.133(3) Uani 1 1 d . . .
H103 H 0.3387 0.4984 -0.1171 0.160 Uiso 1 1 calc R . .
C104 C 0.2543(6) 0.4911(4) -0.1991(5) 0.132(3) Uani 1 1 d . . .
H104 H 0.2435 0.5415 -0.2025 0.158 Uiso 1 1 calc R . .
C105 C 0.2145(4) 0.4420(5) -0.2430(4) 0.133(2) Uani 1 1 d . . .
H105 H 0.1745 0.4580 -0.2767 0.159 Uiso 1 1 calc R . .
C106 C 0.2308(3) 0.3696(4) -0.2396(4) 0.115(2) Uani 1 1 d . . .
H106 H 0.2016 0.3364 -0.2705 0.138 Uiso 1 1 calc R . .
C107 C 0.3081(4) 0.2669(4) -0.1937(4) 0.128(2) Uani 1 1 d . . .
O111 O 0.3309(8) 0.4543(8) -0.0024(8) 0.204(5) Uiso 0.50 1 d P A 1
C111 C 0.4665(7) 0.4924(8) 0.0310(6) 0.197(4) Uiso 1 1 d . . .
C112 C 0.4702(5) 0.5584(6) 0.0099(6) 0.173(3) Uiso 1 1 d . B .
H112 H 0.4463 0.5974 0.0157 0.207 Uiso 1 1 calc R . .
C113 C 0.5034(6) 0.5689(7) -0.0165(7) 0.209(5) Uiso 1 1 d . . .
H113 H 0.5100 0.6170 -0.0278 0.251 Uiso 1 1 calc R B .
C114 C 0.4295(11) 0.4794(11) 0.0495(11) 0.184(8) Uiso 0.50 1 d P B 2
H11A H 0.4336 0.4282 0.0631 0.276 Uiso 0.50 1 calc PR B 2
H11B H 0.3862 0.4881 0.0144 0.276 Uiso 0.50 1 calc PR B 2
H11C H 0.4369 0.5108 0.0870 0.276 Uiso 0.50 1 calc PR B 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.381(4) . ?
N1 C4 1.384(4) . ?
N2 C9 1.385(4) . ?
N2 C6 1.388(4) . ?
N2 C21 1.458(4) . ?
N3 C11 1.378(4) . ?
N3 C14 1.384(4) . ?
N4 C16 1.383(4) . ?
N4 C19 1.391(4) . ?
N4 C28 1.464(4) . ?
C1 C2 1.382(5) . ?
C1 C20 1.451(4) . ?
C2 C3 1.396(5) . ?
C3 C4 1.374(5) . ?
C4 C5 1.453(4) . ?
C5 C35 1.392(4) . ?
C5 C6 1.463(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.379(5) . ?
C9 C10 1.458(4) . ?
C10 C49 1.389(4) . ?
C10 C11 1.455(4) . ?
C11 C12 1.374(5) . ?
C12 C13 1.399(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.454(4) . ?
C15 C63 1.387(5) . ?
C15 C16 1.472(4) . ?
C16 C17 1.369(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.369(5) . ?
C19 C20 1.466(5) . ?
C20 C77 1.387(4) . ?
C21 C22 1.507(5) . ?
C22 C23 1.351(6) . ?
C22 C27 1.370(6) . ?
C23 C24 1.388(6) . ?
C24 C25 1.352(8) . ?
C25 C26 1.345(9) . ?
C26 C27 1.370(7) . ?
C28 C29 1.493(5) . ?
C29 C30 1.349(7) . ?
C29 C34 1.364(6) . ?
C30 C31 1.368(9) . ?
C31 C32 1.336(10) . ?
C32 C33 1.347(9) . ?
C33 C34 1.391(7) . ?
C35 C36 1.435(5) . ?
C35 C40 1.451(4) . ?
C36 C37 1.349(5) . ?
C37 C38 1.480(5) . ?
C37 C41 1.526(6) . ?
C38 O1 1.239(5) . ?
C38 C39 1.465(6) . ?
C39 C40 1.344(5) . ?
C39 C45 1.542(5) . ?
C41 C43 1.515(7) . ?
C41 C42 1.523(6) . ?
C41 C44 1.530(8) . ?
C45 C48 1.520(6) . ?
C45 C46 1.525(7) . ?
C45 C47 1.526(6) . ?
C49 C54 1.440(5) . ?
C49 C50 1.438(5) . ?
C50 C51 1.341(5) . ?
C51 C52 1.478(5) . ?
C51 C55 1.529(5) . ?
C52 O2 1.243(4) . ?
C52 C53 1.476(5) . ?
C53 C54 1.359(5) . ?
C53 C59 1.532(5) . ?
C55 C57 1.516(6) . ?
C55 C56 1.521(6) . ?
C55 C58 1.547(7) . ?
C59 C62 1.525(6) . ?
C59 C61 1.528(6) . ?
C59 C60 1.537(6) . ?
C63 C68 1.438(4) . ?
C63 C64 1.444(5) . ?
C64 C65 1.346(5) . ?
C65 C66 1.487(5) . ?
C65 C69 1.531(5) . ?
C66 O3 1.240(4) . ?
C66 C67 1.475(5) . ?
C67 C68 1.342(5) . ?
C67 C73 1.537(5) . ?
C69 C70 1.527(6) . ?
C69 C71 1.527(6) . ?
C69 C72 1.532(6) . ?
C73 C75 1.529(5) . ?
C73 C76 1.528(7) . ?
C73 C74 1.540(7) . ?
C77 C82 1.433(5) . ?
C77 C78 1.442(5) . ?
C78 C79 1.352(5) . ?
C79 C80 1.461(6) . ?
C79 C83 1.533(6) . ?
C80 O4 1.236(5) . ?
C80 C81 1.476(6) . ?
C81 C82 1.355(5) . ?
C81 C87 1.517(6) . ?
C83 C84 1.530(8) . ?
C83 C86 1.540(7) . ?
C83 C85 1.550(7) . ?
C87 C88 1.511(8) . ?
C87 C89 1.524(7) . ?
C87 C90 1.547(8) . ?
C101 C106 1.337(8) . ?
C101 C102 1.374(9) . ?
C101 C107 1.515(8) . ?
C102 C103 1.376(10) . ?
C103 C104 1.376(11) . ?
C104 C105 1.356(11) . ?
C105 C106 1.373(9) . ?
C111 C114 1.14(2) . ?
C111 C112 1.319(13) . ?
C111 C113 1.439(14) 3_665 ?
C112 C113 1.191(14) . ?
C113 C111 1.439(14) 3_665 ?
