#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/02/7100227.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_7100227
loop_
_publ_author_name
'Mark E. Light'
'Simon J. Brooks'
'Philip Gale'
_publ_section_title
;
Carboxylate complexation by
1,1'-(1,2-phenylene)bis(3-phenylurea) in solution and the solid state
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508144k
_journal_year                    2005
_chemical_formula_sum            'C43 H58 N5 O4'
_chemical_formula_weight         708.94
_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                 93.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.478(2)
_cell_length_b                   38.654(10)
_cell_length_c                   24.402(7)
_cell_measurement_temperature    120(2)
_cell_volume                     7980(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.180
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100227
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_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
N101 N 0.8985(4) 0.15490(9) 0.72110(15) 0.0358(9) Uani 1 1 d . . .
H901 H 0.8493 0.1747 0.7148 0.043 Uiso 1 1 calc R . .
N102 N 0.8086(3) 0.14410(8) 0.63334(14) 0.0288(9) Uani 1 1 d . . .
H902 H 0.7793 0.1659 0.6342 0.035 Uiso 1 1 calc R . .
N103 N 0.7902(3) 0.17945(8) 0.53335(13) 0.0278(9) Uani 1 1 d . . .
H903 H 0.7585 0.1921 0.5606 0.033 Uiso 1 1 calc R . .
N104 N 0.8666(4) 0.23106(9) 0.49851(14) 0.0351(9) Uani 1 1 d . . .
H904 H 0.8165 0.2390 0.5263 0.042 Uiso 1 1 calc R . .
O101 O 0.9444(3) 0.10229(8) 0.68234(11) 0.0390(8) Uani 1 1 d . . .
O102 O 0.9271(3) 0.18034(7) 0.45511(12) 0.0358(8) Uani 1 1 d . . .
C101 C 1.0202(5) 0.11980(12) 0.79632(19) 0.0438(13) Uani 1 1 d . . .
H101 H 0.9907 0.0990 0.7776 0.053 Uiso 1 1 calc R . .
C102 C 1.1026(5) 0.11840(15) 0.8473(2) 0.0524(14) Uani 1 1 d . . .
H102 H 1.1294 0.0966 0.8632 0.063 Uiso 1 1 calc R . .
C103 C 1.1454(5) 0.14804(17) 0.8746(2) 0.0575(15) Uani 1 1 d . . .
H103 H 1.2002 0.1468 0.9098 0.069 Uiso 1 1 calc R . .
C104 C 1.1096(6) 0.17920(16) 0.8517(2) 0.0686(17) Uani 1 1 d . . .
H104 H 1.1412 0.1998 0.8706 0.082 Uiso 1 1 calc R . .
C105 C 1.0273(6) 0.18131(13) 0.8007(2) 0.0581(14) Uani 1 1 d . . .
H105 H 1.0025 0.2033 0.7849 0.070 Uiso 1 1 calc R . .
C106 C 0.9813(4) 0.15130(12) 0.77296(18) 0.0312(11) Uani 1 1 d . . .
C107 C 0.8864(5) 0.13102(12) 0.67975(19) 0.0288(11) Uani 1 1 d . . .
C108 C 0.7714(4) 0.12562(11) 0.58426(18) 0.0254(10) Uani 1 1 d . . .
C109 C 0.7405(4) 0.09020(11) 0.58497(18) 0.0287(11) Uani 1 1 d . . .
H109 H 0.7462 0.0780 0.6188 0.034 Uiso 1 1 calc R . .
C110 C 0.7017(4) 0.07284(11) 0.53650(19) 0.0332(11) Uani 1 1 d . . .
H110 H 0.6834 0.0486 0.5371 0.040 Uiso 1 1 calc R . .
C111 C 0.6893(4) 0.09042(11) 0.48751(19) 0.0352(12) Uani 1 1 d . . .
H111 H 0.6626 0.0783 0.4544 0.042 Uiso 1 1 calc R . .
C112 C 0.7154(4) 0.12562(11) 0.48624(18) 0.0319(11) Uani 1 1 d . . .
H112 H 0.7031 0.1378 0.4524 0.038 Uiso 1 1 calc R . .
C113 C 0.7597(4) 0.14326(11) 0.53410(18) 0.0270(11) Uani 1 1 d . . .
C114 C 0.8666(4) 0.19588(12) 0.49238(19) 0.0291(11) Uani 1 1 d . . .
C115 C 0.9367(5) 0.25612(12) 0.46602(19) 0.0356(12) Uani 1 1 d . . .
C116 C 0.9258(5) 0.29019(11) 0.48306(19) 0.0391(12) Uani 1 1 d . . .
H116 H 0.8716 0.2955 0.5149 0.047 Uiso 1 1 calc R . .
C117 C 0.9929(5) 0.31638(12) 0.4542(2) 0.0476(13) Uani 1 1 d . . .
H117 H 0.9863 0.3396 0.4667 0.057 Uiso 1 1 calc R . .
C118 C 1.0696(5) 0.30919(13) 0.4075(2) 0.0518(14) Uani 1 1 d . . .
H118 H 1.1146 0.3273 0.3873 0.062 Uiso 1 1 calc R . .
C119 C 1.0800(5) 0.27533(13) 0.3904(2) 0.0495(14) Uani 1 1 d . . .
H119 H 1.1340 0.2702 0.3584 0.059 Uiso 1 1 calc R . .
C120 C 1.0131(5) 0.24834(12) 0.41894(19) 0.0420(13) Uani 1 1 d . . .
H120 H 1.0198 0.2251 0.4064 0.050 Uiso 1 1 calc R . .
N201 N 1.7167(3) 0.12062(8) 0.27589(14) 0.0307(9) Uani 1 1 d . . .
H801 H 1.7466 0.1185 0.2422 0.037 Uiso 1 1 calc R . .
N202 N 1.8052(3) 0.06514(8) 0.28635(14) 0.0287(9) Uani 1 1 d . . .
H802 H 1.8239 0.0672 0.2514 0.034 Uiso 1 1 calc R . .
N203 N 1.8211(3) 0.00518(8) 0.22341(14) 0.0286(9) Uani 1 1 d . . .
H803 H 1.8510 0.0231 0.2045 0.034 Uiso 1 1 calc R . .
N204 N 1.7348(4) -0.01679(9) 0.14025(15) 0.0344(9) Uani 1 1 d . . .
H804 H 1.7908 0.0005 0.1282 0.041 Uiso 1 1 calc R . .
O201 O 1.6927(3) 0.09268(7) 0.35764(12) 0.0387(8) Uani 1 1 d . . .
O202 O 1.6717(3) -0.04418(7) 0.21918(12) 0.0376(8) Uani 1 1 d . . .
C201 C 1.7043(4) 0.16921(11) 0.33941(17) 0.0302(11) Uani 1 1 d . . .
H201 H 1.7856 0.1592 0.3628 0.036 Uiso 1 1 calc R . .
C202 C 1.6388(5) 0.20056(11) 0.35293(18) 0.0365(12) Uani 1 1 d . . .
H202 H 1.6753 0.2118 0.3859 0.044 Uiso 1 1 calc R . .
C203 C 1.5221(5) 0.21567(12) 0.3196(2) 0.0400(12) Uani 1 1 d . . .
H203 H 1.4779 0.2372 0.3294 0.048 Uiso 1 1 calc R . .
C204 C 1.4694(5) 0.19933(12) 0.2715(2) 0.0404(13) Uani 1 1 d . . .
H204 H 1.3892 0.2097 0.2480 0.048 Uiso 1 1 calc R . .
C205 C 1.5332(4) 0.16782(11) 0.25755(18) 0.0343(11) Uani 1 1 d . . .
H205 H 1.4965 0.1566 0.2245 0.041 Uiso 1 1 calc R . .
C206 C 1.6507(4) 0.15257(11) 0.29166(17) 0.0274(11) Uani 1 1 d . . .
C207 C 1.7361(4) 0.09283(11) 0.31082(19) 0.0289(11) Uani 1 1 d . . .
C208 C 1.8485(4) 0.03383(11) 0.31233(18) 0.0269(10) Uani 1 1 d . . .
C209 C 1.8894(4) 0.03223(11) 0.36901(18) 0.0307(11) Uani 1 1 d . . .
H209 H 1.8865 0.0526 0.3907 0.037 Uiso 1 1 calc R . .
C210 C 1.9341(4) 0.00100(12) 0.39332(19) 0.0352(11) Uani 1 1 d . . .
H210 H 1.9570 -0.0002 0.4319 0.042 Uiso 1 1 calc R . .
C211 C 1.9455(4) -0.02839(11) 0.36160(18) 0.0317(11) Uani 1 1 d . . .
H211 H 1.9780 -0.0496 0.3784 0.038 Uiso 1 1 calc R . .
C212 C 1.9097(4) -0.02715(11) 0.30540(18) 0.0292(11) Uani 1 1 d . . .
H212 H 1.9188 -0.0474 0.2837 0.035 Uiso 1 1 calc R . .
C213 C 1.8603(4) 0.00401(11) 0.28069(18) 0.0269(10) Uani 1 1 d . . .
C214 C 1.7378(5) -0.02093(12) 0.19650(19) 0.0302(11) Uani 1 1 d . . .
C215 C 1.6518(5) -0.03718(11) 0.09971(19) 0.0329(11) Uani 1 1 d . . .
C216 C 1.6586(5) -0.02677(12) 0.04542(19) 0.0488(13) Uani 1 1 d . . .
H216 H 1.7188 -0.0070 0.0367 0.059 Uiso 1 1 calc R . .
C217 C 1.5771(6) -0.04527(14) 0.0039(2) 0.0600(15) Uani 1 1 d . . .
H217 H 1.5830 -0.0382 -0.0332 0.072 Uiso 1 1 calc R . .
C218 C 1.4884(5) -0.07357(13) 0.0158(2) 0.0481(13) Uani 1 1 d . . .
H218 H 1.4318 -0.0860 -0.0127 0.058 Uiso 1 1 calc R . .
C219 C 1.4824(5) -0.08366(12) 0.06914(19) 0.0408(12) Uani 1 1 d . . .
H219 H 1.4207 -0.1033 0.0774 0.049 Uiso 1 1 calc R . .
C220 C 1.5632(5) -0.06625(11) 0.11124(19) 0.0377(12) Uani 1 1 d . . .
H220 H 1.5586 -0.0740 0.1480 0.045 Uiso 1 1 calc R . .
O301 O 1.2105(3) 0.29281(8) 0.16940(14) 0.0541(9) Uani 1 1 d . . .
O302 O 1.2170(3) 0.25874(8) 0.09713(14) 0.0549(10) Uani 1 1 d . . .
C301 C 1.0868(5) 0.24080(12) 0.23262(19) 0.0389(12) Uani 1 1 d . . .
H301 H 1.0948 0.2634 0.2478 0.047 Uiso 1 1 calc R . .
C302 C 1.0290(5) 0.21434(15) 0.2629(2) 0.0523(14) Uani 1 1 d . . .
H302 H 0.9972 0.2187 0.2989 0.063 Uiso 1 1 calc R . .
C303 C 1.0170(5) 0.18185(15) 0.2413(2) 0.0540(15) Uani 1 1 d . . .
H303 H 0.9756 0.1636 0.2622 0.065 Uiso 1 1 calc R . .
C304 C 1.0643(5) 0.17537(12) 0.1898(2) 0.0474(13) Uani 1 1 d . . .
H304 H 1.0577 0.1526 0.1752 0.057 Uiso 1 1 calc R . .
C305 C 1.1217(5) 0.20196(12) 0.1587(2) 0.0406(12) Uani 1 1 d . . .
H305 H 1.1529 0.1975 0.1227 0.049 Uiso 1 1 calc R . .
C306 C 1.1339(4) 0.23483(11) 0.17984(18) 0.0272(10) Uani 1 1 d . . .
C307 C 1.1935(4) 0.26392(12) 0.1462(2) 0.0340(12) Uani 1 1 d . . .
O401 O 2.0868(3) -0.04620(8) -0.13626(12) 0.0401(8) Uani 1 1 d . . .
O402 O 2.1500(4) -0.09285(8) -0.18216(13) 0.0518(9) Uani 1 1 d . . .
C401 C 2.0546(5) -0.08533(12) -0.04098(19) 0.0407(12) Uani 1 1 d . . .
H401 H 2.0159 -0.0623 -0.0415 0.049 Uiso 1 1 calc R . .
C402 C 2.0495(5) -0.10515(14) 0.0065(2) 0.0543(14) Uani 1 1 d . . .
H402 H 2.0065 -0.0956 0.0382 0.065 Uiso 1 1 calc R . .
C403 C 2.1062(6) -0.13825(14) 0.0076(2) 0.0543(14) Uani 1 1 d . . .
H403 H 2.1018 -0.1518 0.0400 0.065 Uiso 1 1 calc R . .
C404 C 2.1692(5) -0.15196(13) -0.0379(2) 0.0523(14) Uani 1 1 d . . .
H404 H 2.2105 -0.1748 -0.0369 0.063 Uiso 1 1 calc R . .
C405 C 2.1726(5) -0.13225(12) -0.08559(19) 0.0401(12) Uani 1 1 d . . .
H405 H 2.2147 -0.1419 -0.1173 0.048 Uiso 1 1 calc R . .
C406 C 2.1157(4) -0.09906(11) -0.08722(17) 0.0291(11) Uani 1 1 d . . .
C407 C 2.1181(4) -0.07785(13) -0.13874(19) 0.0320(11) Uani 1 1 d . . .
N501 N 0.2843(3) 0.16812(8) 0.59753(14) 0.0305(9) Uani 1 1 d . . .
C501 C 0.1793(4) 0.14075(11) 0.56963(18) 0.0359(12) Uani 1 1 d . . .
H50A H 0.1152 0.1301 0.5976 0.043 Uiso 1 1 calc R . .
H50B H 0.1054 0.1523 0.5424 0.043 Uiso 1 1 calc R . .
C502 C 0.2631(4) 0.11235(11) 0.54081(18) 0.0369(12) Uani 1 1 d . . .
H50C H 0.3223 0.0977 0.5683 0.044 Uiso 1 1 calc R . .
H50D H 0.3400 0.1226 0.5166 0.044 Uiso 1 1 calc R . .
C503 C 0.1462(5) 0.09031(11) 0.50695(18) 0.0384(12) Uani 1 1 d . . .
H50E H 0.0914 0.1048 0.4782 0.046 Uiso 1 1 calc R . .
H50F H 0.0657 0.0812 0.5309 0.046 Uiso 1 1 calc R . .
C504 C 0.2267(5) 0.06036(11) 0.48019(19) 0.0480(13) Uani 1 1 d . . .
H50G H 0.3035 0.0693 0.4554 0.072 Uiso 1 1 calc R . .
H50H H 0.1473 0.0464 0.4593 0.072 Uiso 1 1 calc R . .
H50I H 0.2812 0.0460 0.5086 0.072 Uiso 1 1 calc R . .
C505 C 0.3991(4) 0.15144(11) 0.64001(17) 0.0342(11) Uani 1 1 d . . .
H50J H 0.4710 0.1362 0.6205 0.041 Uiso 1 1 calc R . .
H50K H 0.4645 0.1700 0.6579 0.041 Uiso 1 1 calc R . .
C506 C 0.3281(5) 0.13036(12) 0.68443(18) 0.0453(13) Uani 1 1 d . . .
H50L H 0.2710 0.1102 0.6677 0.054 Uiso 1 1 calc R . .
H50M H 0.2510 0.1447 0.7032 0.054 Uiso 1 1 calc R . .
C507 C 0.4575(5) 0.11770(13) 0.72648(19) 0.0534(14) Uani 1 1 d . . .
H50N H 0.4170 0.0978 0.7469 0.064 Uiso 1 1 calc R . .
H50O H 0.5493 0.1096 0.7069 0.064 Uiso 1 1 calc R . .
C508 C 0.5107(6) 0.14551(14) 0.7666(2) 0.0667(16) Uani 1 1 d . . .
H50P H 0.5486 0.1655 0.7465 0.100 Uiso 1 1 calc R . .
H50Q H 0.5964 0.1366 0.7916 0.100 Uiso 1 1 calc R . .
H50R H 0.4218 0.1525 0.7878 0.100 Uiso 1 1 calc R . .
C509 C 0.1771(4) 0.19370(10) 0.62402(17) 0.0342(11) Uani 1 1 d . . .
H50S H 0.1150 0.2062 0.5946 0.041 Uiso 1 1 calc R . .
H50T H 0.1015 0.1806 0.6453 0.041 Uiso 1 1 calc R . .
C510 C 0.2593(5) 0.22000(11) 0.66167(18) 0.0424(13) Uani 1 1 d . . .
H51A H 0.3507 0.2298 0.6437 0.051 Uiso 1 1 calc R . .
H51B H 0.2994 0.2085 0.6960 0.051 Uiso 1 1 calc R . .
C511 C 0.1467(5) 0.24908(12) 0.67528(19) 0.0440(13) Uani 1 1 d . . .
H51C H 0.0446 0.2388 0.6844 0.053 Uiso 1 1 calc R . .
H51D H 0.1912 0.2615 0.7082 0.053 Uiso 1 1 calc R . .
C512 C 0.1162(6) 0.27502(12) 0.6291(2) 0.0626(15) Uani 1 1 d . . .
H51E H 0.2153 0.2866 0.6215 0.094 Uiso 1 1 calc R . .
H51F H 0.0393 0.2923 0.6399 0.094 Uiso 1 1 calc R . .
H51G H 0.0741 0.2629 0.5960 0.094 Uiso 1 1 calc R . .
C513 C 0.3820(4) 0.18619(11) 0.55623(17) 0.0344(12) Uani 1 1 d . . .
H51H H 0.4389 0.2056 0.5751 0.041 Uiso 1 1 calc R . .
H51I H 0.4626 0.1697 0.5446 0.041 Uiso 1 1 calc R . .
C514 C 0.2941(5) 0.20027(12) 0.50531(17) 0.0397(12) Uani 1 1 d . . .
H51J H 0.2092 0.2160 0.5160 0.048 Uiso 1 1 calc R . .
H51K H 0.2444 0.1809 0.4839 0.048 Uiso 1 1 calc R . .
C515 C 0.4049(5) 0.21982(12) 0.46976(18) 0.0445(13) Uani 1 1 d . . .
H51L H 0.5055 0.2069 0.4692 0.053 Uiso 1 1 calc R . .
H51M H 0.3571 0.2206 0.4317 0.053 Uiso 1 1 calc R . .
C516 C 0.4407(6) 0.25648(13) 0.4889(2) 0.0686(16) Uani 1 1 d . . .
H51N H 0.3428 0.2700 0.4872 0.103 Uiso 1 1 calc R . .
H51O H 0.5159 0.2671 0.4650 0.103 Uiso 1 1 calc R . .
H51P H 0.4866 0.2560 0.5267 0.103 Uiso 1 1 calc R . .
N601 N 2.3253(3) 0.03753(9) 0.24252(14) 0.0303(9) Uani 1 1 d . . .
C601 C 2.4224(4) 0.05890(11) 0.20517(17) 0.0358(12) Uani 1 1 d . . .
H60A H 2.4887 0.0430 0.1847 0.043 Uiso 1 1 calc R . .
H60B H 2.4946 0.0738 0.2283 0.043 Uiso 1 1 calc R . .
C602 C 2.3293(5) 0.08184(11) 0.16386(18) 0.0426(13) Uani 1 1 d . . .
H60C H 2.2561 0.0675 0.1402 0.051 Uiso 1 1 calc R . .
H60D H 2.2658 0.0987 0.1835 0.051 Uiso 1 1 calc R . .
C603 C 2.4431(5) 0.10086(12) 0.12874(18) 0.0430(13) Uani 1 1 d . . .
H60E H 2.5237 0.1127 0.1531 0.052 Uiso 1 1 calc R . .
H60F H 2.4984 0.0838 0.1066 0.052 Uiso 1 1 calc R . .
C604 C 2.3628(5) 0.12720(12) 0.0905(2) 0.0626(16) Uani 1 1 d . . .
H60G H 2.2873 0.1154 0.0647 0.094 Uiso 1 1 calc R . .
H60H H 2.4423 0.1391 0.0701 0.094 Uiso 1 1 calc R . .
H60I H 2.3066 0.1441 0.1121 0.094 Uiso 1 1 calc R . .
C605 C 2.2198(4) 0.01209(11) 0.21007(18) 0.0381(12) Uani 1 1 d . . .
H60J H 2.1488 0.0254 0.1841 0.046 Uiso 1 1 calc R . .
H60K H 2.1526 0.0002 0.2359 0.046 Uiso 1 1 calc R . .
C606 C 2.3027(5) -0.01528(12) 0.17778(19) 0.0455(13) Uani 1 1 d . . .
H60L H 2.3636 -0.0309 0.2034 0.055 Uiso 1 1 calc R . .
H60M H 2.3776 -0.0040 0.1539 0.055 Uiso 1 1 calc R . .
C607 C 2.1798(5) -0.03661(12) 0.1421(2) 0.0463(13) Uani 1 1 d . . .
H60N H 2.2231 -0.0599 0.1357 0.056 Uiso 1 1 calc R . .
H60O H 2.0826 -0.0394 0.1621 0.056 Uiso 1 1 calc R . .
C608 C 2.1388(6) -0.01935(13) 0.0877(2) 0.0652(16) Uani 1 1 d . . .
H60P H 2.1012 0.0042 0.0939 0.098 Uiso 1 1 calc R . .
H60Q H 2.0557 -0.0326 0.0673 0.098 Uiso 1 1 calc R . .
H60R H 2.2329 -0.0184 0.0664 0.098 Uiso 1 1 calc R . .
C609 C 2.4420(4) 0.01861(11) 0.28112(17) 0.0342(12) Uani 1 1 d . . .
H60S H 2.4998 0.0360 0.3045 0.041 Uiso 1 1 calc R . .
H60T H 2.5202 0.0071 0.2589 0.041 Uiso 1 1 calc R . .
C610 C 2.3745(5) -0.00831(11) 0.31835(18) 0.0399(12) Uani 1 1 d . . .
H61A H 2.3409 -0.0289 0.2966 0.048 Uiso 1 1 calc R . .
H61B H 2.2806 0.0012 0.3352 0.048 Uiso 1 1 calc R . .
C611 C 2.4990(5) -0.01861(11) 0.36319(18) 0.0377(12) Uani 1 1 d . . .
H61C H 2.4713 -0.0415 0.3782 0.045 Uiso 1 1 calc R . .
H61D H 2.6027 -0.0208 0.3470 0.045 Uiso 1 1 calc R . .
C612 C 2.5127(5) 0.00770(11) 0.40974(18) 0.0448(13) Uani 1 1 d . . .
H61E H 2.5348 0.0306 0.3948 0.067 Uiso 1 1 calc R . .
H61F H 2.5989 0.0010 0.4363 0.067 Uiso 1 1 calc R . .
H61G H 2.4132 0.0085 0.4281 0.067 Uiso 1 1 calc R . .
C613 C 2.2173(4) 0.06033(11) 0.27395(17) 0.0332(11) Uani 1 1 d . . .
H61H H 2.1361 0.0702 0.2474 0.040 Uiso 1 1 calc R . .
H61I H 2.1619 0.0455 0.2996 0.040 Uiso 1 1 calc R . .
C614 C 2.2937(5) 0.08985(11) 0.30645(18) 0.0409(12) Uani 1 1 d . . .
H61J H 2.3391 0.1067 0.2812 0.049 Uiso 1 1 calc R . .
H61K H 2.3803 0.0809 0.3317 0.049 Uiso 1 1 calc R . .
C615 C 2.1684(5) 0.10780(10) 0.33955(18) 0.0361(12) Uani 1 1 d . . .
C616 C 2.2416(5) 0.13888(11) 0.37126(18) 0.0504(14) Uani 1 1 d . . .
H61L H 2.3297 0.1309 0.3961 0.076 Uiso 1 1 calc R . .
H61M H 2.1613 0.1498 0.3926 0.076 Uiso 1 1 calc R . .
H61N H 2.2806 0.1557 0.3452 0.076 Uiso 1 1 calc R . .
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
N101 C107 1.366(5) . ?
N101 C106 1.414(5) . ?
N102 C107 1.370(5) . ?
N102 C108 1.413(5) . ?
N103 C114 1.380(5) . ?
N103 C113 1.423(5) . ?
N104 C114 1.368(5) . ?
N104 C115 1.407(5) . ?
O101 C107 1.214(4) . ?
O102 C114 1.229(5) . ?
C101 C106 1.376(5) . ?
C101 C102 1.387(6) . ?
C102 C103 1.363(6) . ?
C103 C104 1.354(6) . ?
C104 C105 1.389(6) . ?
C105 C106 1.386(6) . ?
C108 C109 1.394(5) . ?
C108 C113 1.399(5) . ?
C109 C110 1.381(5) . ?
C110 C111 1.373(5) . ?
C111 C112 1.380(5) . ?
C112 C113 1.383(5) . ?
C115 C116 1.386(5) . ?
C115 C120 1.388(6) . ?
C116 C117 1.377(6) . ?
C117 C118 1.378(6) . ?
C118 C119 1.378(6) . ?
C119 C120 1.395(5) . ?
N201 C207 1.375(5) . ?
N201 C206 1.419(5) . ?
N202 C207 1.375(5) . ?
N202 C208 1.404(5) . ?
N203 C214 1.375(5) . ?
N203 C213 1.417(5) . ?
N204 C214 1.381(5) . ?
N204 C215 1.416(5) . ?
O201 C207 1.222(4) . ?
O202 C214 1.211(5) . ?
C201 C202 1.381(5) . ?
C201 C206 1.382(5) . ?
C202 C203 1.371(5) . ?
C203 C204 1.381(6) . ?
C204 C205 1.384(5) . ?
C205 C206 1.388(5) . ?
C208 C213 1.394(5) . ?
C208 C209 1.406(5) . ?
C209 C210 1.387(5) . ?
C210 C211 1.382(5) . ?
C211 C212 1.386(5) . ?
C212 C213 1.399(5) . ?
C215 C216 1.389(6) . ?
C215 C220 1.390(5) . ?
C216 C217 1.387(6) . ?
C217 C218 1.369(6) . ?
C218 C219 1.362(6) . ?
C219 C220 1.374(5) . ?
O301 C307 1.256(5) . ?
O302 C307 1.243(5) . ?
C301 C302 1.371(6) . ?
C301 C306 1.392(5) . ?
C302 C303 1.363(6) . ?
C303 C304 1.369(6) . ?
C304 C305 1.383(6) . ?
C305 C306 1.372(5) . ?
C306 C307 1.499(6) . ?
O401 C407 1.254(5) . ?
O402 C407 1.252(5) . ?
C401 C406 1.378(5) . ?
C401 C402 1.392(6) . ?
C402 C403 1.366(6) . ?
C403 C404 1.369(6) . ?
C404 C405 1.393(6) . ?
C405 C406 1.370(5) . ?
C406 C407 1.502(6) . ?
N501 C509 1.515(4) . ?
N501 C513 1.515(5) . ?
N501 C501 1.515(5) . ?
N501 C505 1.520(5) . ?
C501 C502 1.506(5) . ?
C502 C503 1.512(5) . ?
C503 C504 1.513(5) . ?
C505 C506 1.512(5) . ?
C506 C507 1.534(6) . ?
C507 C508 1.503(6) . ?
C509 C510 1.510(5) . ?
C510 C511 1.525(5) . ?
C511 C512 1.519(6) . ?
C513 C514 1.509(5) . ?
C514 C515 1.520(5) . ?
C515 C516 1.517(6) . ?
N601 C609 1.510(5) . ?
N601 C601 1.512(5) . ?
N601 C613 1.515(4) . ?
N601 C605 1.518(5) . ?
C601 C602 1.524(5) . ?
C602 C603 1.520(5) . ?
C603 C604 1.513(6) . ?
C605 C606 1.518(5) . ?
C606 C607 1.551(5) . ?
C607 C608 1.507(6) . ?
C609 C610 1.517(5) . ?
C610 C611 1.524(5) . ?
C611 C612 1.524(5) . ?
C613 C614 1.512(5) . ?
C614 C615 1.540(5) . ?
C615 C616 1.538(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652949
