#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012625.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_2012625
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o223
_journal_page_last  o225
_publ_section_title
;
Two species of the triethylammonium ion complex of monoanionic calix[4]arene
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'C c'
loop_
_publ_author_name
  'Thu\'ery, Pierre'
  'Asfari, Zouhair'
  'Nierlich, Martine'
  'Vicens, Jacques'
_chemical_formula_moiety  '3C6 H16 N + , 3C28 H23 O4 - , C2 H3 N'
_chemical_formula_sum  'C104 H120 N4 O12'
_chemical_formula_weight  1618.04
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  20.1364(14)
_cell_length_b  30.9080(14)
_cell_length_c  16.0088(10)
_cell_angle_alpha  90
_cell_angle_beta  118.587(3)
_cell_angle_gamma  90
_cell_volume  8748.9(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.228
_diffrn_ambient_temperature  100(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
  O1A 0.3258(2) -0.09436(13) 0.4135(2) 0.0375(10) Uani d . 1 . . O
  H1A 0.3441 -0.0745 0.3974 0.045 Uiso d R 1 . . H
  O2A 0.3594(2) -0.02650(12) 0.3510(2) 0.0290(8) Uani d . 1 . . O
  O3A 0.2218(2) -0.00448(12) 0.2907(3) 0.0313(9) Uani d . 1 . . O
  H3A 0.2739 -0.0042 0.3149 0.038 Uiso d R 1 . . H
  O4A 0.1651(2) -0.08192(12) 0.3296(2) 0.0310(9) Uani d . 1 . . O
  H4A 0.1912 -0.0654 0.3097 0.037 Uiso d R 1 . . H
  C1A 0.3678(3) -0.09980(17) 0.5095(4) 0.0301(12) Uani d . 1 . . C
  C2A 0.3324(3) -0.11892(17) 0.5573(4) 0.0316(13) Uani d . 1 . . C
  C3A 0.3735(3) -0.1259(2) 0.6541(4) 0.0400(15) Uani d . 1 . . C
  H3D 0.3501 -0.1387 0.6858 0.048 Uiso calc R 1 . . H
  C4A 0.4488(3) -0.1141(2) 0.7048(4) 0.0470(17) Uani d . 1 . . C
  H4D 0.4758 -0.1191 0.7700 0.056 Uiso calc R 1 . . H
  C5A 0.4837(3) -0.0949(2) 0.6574(4) 0.0452(16) Uani d . 1 . . C
  H5D 0.5342 -0.0866 0.6916 0.054 Uiso calc R 1 . . H
  C6A 0.4439(3) -0.0878(2) 0.5586(4) 0.0356(14) Uani d . 1 . . C
  C7A 0.4836(3) -0.06739(19) 0.5077(4) 0.0355(14) Uani d . 1 . . C
  H7D 0.5370 -0.0743 0.5429 0.043 Uiso calc R 1 . . H
  H7E 0.4638 -0.0804 0.4452 0.043 Uiso calc R 1 . . H
  C8A 0.4749(3) -0.0188(2) 0.4965(4) 0.0346(14) Uani d . 1 . . C
  C9A 0.4110(3) -0.00039(19) 0.4185(4) 0.0285(12) Uani d . 1 . . C
  C10A 0.4022(3) 0.04474(19) 0.4118(4) 0.0298(12) Uani d . 1 . . C
  C11A 0.4576(3) 0.0706(2) 0.4804(4) 0.0354(14) Uani d . 1 . . C
  H11D 0.4518 0.1005 0.4760 0.042 Uiso calc R 1 . . H
  C12A 0.5216(3) 0.0528(2) 0.5556(4) 0.0407(15) Uani d . 1 . . C
  H12D 0.5586 0.0707 0.6006 0.049 Uiso calc R 1 . . H
  C13A 0.5298(3) 0.0090(2) 0.5633(4) 0.0392(15) Uani d . 1 . . C
  H13D 0.5728 -0.0028 0.6138 0.047 Uiso calc R 1 . . H
  C14A 0.3324(3) 0.06474(19) 0.3295(3) 0.0294(12) Uani d . 1 . . C
  H14D 0.3187 0.0475 0.2730 0.035 Uiso calc R 1 . . H
  H14E 0.3455 0.0934 0.3175 0.035 Uiso calc R 1 . . H
  C15A 0.2632(3) 0.06862(17) 0.3442(3) 0.0284(12) Uani d . 1 . . C
  C16A 0.2120(3) 0.03482(17) 0.3242(3) 0.0264(11) Uani d . 1 . . C
  C17A 0.1465(3) 0.03909(17) 0.3339(4) 0.0276(12) Uani d . 1 . . C
  C18A 0.1353(3) 0.07844(17) 0.3669(4) 0.0309(12) Uani d . 1 . . C
  H18D 0.0926 0.0820 0.3745 0.037 Uiso calc R 1 . . H
  C19A 0.1855(3) 0.11266(18) 0.3890(4) 0.0338(13) Uani d . 1 . . C
  H19D 0.1770 0.1386 0.4116 0.041 Uiso calc R 1 . . H
  C20A 0.2482(3) 0.10739(17) 0.3769(4) 0.0299(12) Uani d . 1 . . C
  H20D 0.2817 0.1304 0.3909 0.036 Uiso calc R 1 . . H
  C21A 0.0948(3) 0.00096(18) 0.3175(4) 0.0318(12) Uani d . 1 . . C
  H21D 0.0450 0.0112 0.3033 0.038 Uiso calc R 1 . . H
  H21E 0.0899 -0.0156 0.2634 0.038 Uiso calc R 1 . . H
  C22A 0.1260(3) -0.02765(17) 0.4044(4) 0.0266(12) Uani d . 1 . . C
  C23A 0.1643(3) -0.06620(18) 0.4098(4) 0.0282(12) Uani d . 1 . . C
  C24A 0.2001(3) -0.09031(17) 0.4944(4) 0.0284(12) Uani d . 1 . . C
  C25A 0.1927(3) -0.07573(19) 0.5725(4) 0.0341(13) Uani d . 1 . . C
  H25D 0.2162 -0.0910 0.6294 0.041 Uiso calc R 1 . . H
  C26A 0.1517(3) -0.0397(2) 0.5669(4) 0.0373(14) Uani d . 1 . . C
  H26D 0.1454 -0.0314 0.6185 0.045 Uiso calc R 1 . . H
  C27A 0.1196(3) -0.01539(19) 0.4842(4) 0.0352(13) Uani d . 1 . . C
  H27D 0.0932 0.0097 0.4818 0.042 Uiso calc R 1 . . H
  C28A 0.2484(3) -0.12934(19) 0.5036(4) 0.0354(13) Uani d . 1 . . C
  H28D 0.2357 -0.1399 0.4406 0.042 Uiso calc R 1 . . H
  H28E 0.2374 -0.1522 0.5367 0.042 Uiso calc R 1 . . H
  O1B 0.3893(2) 0.26491(12) 0.2371(2) 0.0314(9) Uani d . 1 . . O
  H1B 0.3681 0.2875 0.2126 0.038 Uiso d R 1 . . H
  O2B 0.3178(2) 0.33412(11) 0.1614(2) 0.0261(8) Uani d . 1 . . O
  O3B 0.1983(2) 0.30118(12) 0.1573(3) 0.0337(9) Uani d . 1 . . O
  H3B 0.2394 0.3127 0.1497 0.040 Uiso d R 1 . . H
  O4B 0.2753(2) 0.21439(12) 0.2247(2) 0.0333(9) Uani d . 1 . . O
  H4B 0.3110 0.2316 0.2209 0.040 Uiso d R 1 . . H
  C1B 0.4569(3) 0.26997(17) 0.3171(3) 0.0256(11) Uani d . 1 . . C
  C2B 0.4801(3) 0.23716(16) 0.3850(3) 0.0248(11) Uani d . 1 . . C
  C3B 0.5490(3) 0.24122(18) 0.4677(4) 0.0291(12) Uani d . 1 . . C
  H3F 0.5642 0.2196 0.5137 0.035 Uiso calc R 1 . . H
  C4B 0.5959(3) 0.27708(18) 0.4831(4) 0.0307(13) Uani d . 1 . . C
  H4F 0.6420 0.2795 0.5384 0.037 Uiso calc R 1 . . H
  C5B 0.5715(3) 0.30907(18) 0.4131(4) 0.0288(12) Uani d . 1 . . C
  H5F 0.6022 0.3330 0.4225 0.035 Uiso calc R 1 . . H
  C6B 0.5026(3) 0.30636(16) 0.3296(3) 0.0236(11) Uani d . 1 . . C
  C7B 0.4781(3) 0.34220(17) 0.2552(4) 0.0257(11) Uani d . 1 . . C
  H7F 0.5229 0.3565 0.2608 0.031 Uiso calc R 1 . . H
  H7G 0.4520 0.3292 0.1925 0.031 Uiso calc R 1 . . H
  C8B 0.4273(3) 0.37566(17) 0.2634(3) 0.0272(12) Uani d . 1 . . C
  C9B 0.3475(3) 0.36959(17) 0.2157(3) 0.0232(11) Uani d . 1 . . C
  C10B 0.3010(3) 0.40104(17) 0.2263(4) 0.0282(12) Uani d . 1 . . C
  C11B 0.3347(3) 0.43743(18) 0.2825(4) 0.0295(12) Uani d . 1 . . C
  H11F 0.3042 0.4580 0.2897 0.035 Uiso calc R 1 . . H
  C12B 0.4112(3) 0.44365(17) 0.3272(4) 0.0311(13) Uani d . 1 . . C
  H12F 0.4320 0.4684 0.3633 0.037 Uiso calc R 1 . . H
  C13B 0.4579(3) 0.41269(17) 0.3184(4) 0.0298(12) Uani d . 1 . . C
  H13F 0.5100 0.4168 0.3495 0.036 Uiso calc R 1 . . H
  C14B 0.2160(3) 0.39480(18) 0.1801(4) 0.0322(13) Uani d . 1 . . C
  H14F 0.1987 0.3824 0.1174 0.039 Uiso calc R 1 . . H
  H14G 0.1924 0.4230 0.1717 0.039 Uiso calc R 1 . . H
  C15B 0.1887(3) 0.36599(19) 0.2350(4) 0.0338(13) Uani d . 1 . . C
  C16B 0.1824(3) 0.32093(18) 0.2221(4) 0.0298(12) Uani d . 1 . . C
  C17B 0.1588(3) 0.29461(19) 0.2748(4) 0.0334(13) Uani d . 1 . . C
  C18B 0.1406(3) 0.3144(2) 0.3388(4) 0.0375(14) Uani d . 1 . . C
  H18F 0.1245 0.2975 0.3736 0.045 Uiso calc R 1 . . H
  C19B 0.1458(4) 0.3587(2) 0.3522(5) 0.0427(15) Uani d . 1 . . C
  H19F 0.1324 0.3712 0.3948 0.051 Uiso calc R 1 . . H
  C20B 0.1711(3) 0.3847(2) 0.3016(4) 0.0411(15) Uani d . 1 . . C
  H20F 0.1762 0.4144 0.3122 0.049 Uiso calc R 1 . . H
  C21B 0.1597(3) 0.24547(18) 0.2671(4) 0.0317(13) Uani d . 1 . . C
  H21F 0.1194 0.2332 0.2766 0.038 Uiso calc R 1 . . H
  H21G 0.1506 0.2375 0.2040 0.038 Uiso calc R 1 . . H
  C22B 0.2352(3) 0.22722(17) 0.3409(4) 0.0295(12) Uani d . 1 . . C
  C23B 0.2920(3) 0.21610(16) 0.3197(3) 0.0258(12) Uani d . 1 . . C
  C24B 0.3651(3) 0.20592(17) 0.3911(4) 0.0278(12) Uani d . 1 . . C
  C25B 0.3773(4) 0.20453(18) 0.4841(4) 0.0342(13) Uani d . 1 . . C
  H25F 0.4256 0.1984 0.5330 0.041 Uiso calc R 1 . . H
  C26B 0.3197(4) 0.21199(18) 0.5060(4) 0.0349(13) Uani d . 1 . . C
  H26F 0.3280 0.2091 0.5681 0.042 Uiso calc R 1 . . H
  C27B 0.2502(3) 0.22367(17) 0.4343(4) 0.0315(13) Uani d . 1 . . C
  H27F 0.2116 0.2294 0.4490 0.038 Uiso calc R 1 . . H
  C28B 0.4306(3) 0.19773(18) 0.3708(4) 0.0307(12) Uani d . 1 . . C
  H28F 0.4618 0.1747 0.4121 0.037 Uiso calc R 1 . . H
  H28G 0.4104 0.1878 0.3056 0.037 Uiso calc R 1 . . H
  O1C 0.4981(2) 0.35958(12) -0.1380(2) 0.0294(8) Uani d . 1 . . O
  H1C 0.4624 0.3606 -0.1917 0.035 Uiso d R 1 . . H
  O2C 0.3867(2) 0.35283(12) -0.3027(2) 0.0276(8) Uani d . 1 . . O
  O3C 0.4118(2) 0.26924(13) -0.2783(3) 0.0356(9) Uani d . 1 . . O
  H3C 0.4106 0.2968 -0.2708 0.043 Uiso d R 1 . . H
  O4C 0.5546(2) 0.27903(13) -0.1001(3) 0.0366(9) Uani d . 1 . . O
  H4C 0.5441 0.3064 -0.1133 0.044 Uiso d R 1 . . H
  C1C 0.5342(3) 0.37637(18) 0.0223(4) 0.0303(12) Uani d . 1 . . C
  C2C 0.4902(3) 0.38592(18) -0.0741(4) 0.0277(12) Uani d . 1 . . C
  C3C 0.4425(3) 0.42177(17) -0.1048(3) 0.0278(12) Uani d . 1 . . C
  C4C 0.4362(4) 0.44719(19) -0.0376(4) 0.0371(14) Uani d . 1 . . C
  H4H 0.4034 0.4707 -0.0573 0.045 Uiso calc R 1 . . H
  C5C 0.4786(4) 0.43779(19) 0.0596(4) 0.0379(14) Uani d . 1 . . C
  H5H 0.4736 0.4548 0.1042 0.045 Uiso calc R 1 . . H
  C6C 0.5278(3) 0.40314(19) 0.0888(4) 0.0344(13) Uani d . 1 . . C
  H6H 0.5571 0.3975 0.1534 0.041 Uiso calc R 1 . . H
  C7C 0.3974(4) 0.43328(19) -0.2098(4) 0.0365(14) Uani d . 1 . . C
  H7H 0.3861 0.4640 -0.2154 0.044 Uiso calc R 1 . . H
  H7I 0.4286 0.4278 -0.2398 0.044 Uiso calc R 1 . . H
  C8C 0.3244(3) 0.40857(19) -0.2627(3) 0.0321(13) Uani d . 1 . . C
  C9C 0.3226(3) 0.36770(18) -0.3052(3) 0.0274(12) Uani d . 1 . . C
  C10C 0.2562(3) 0.3434(2) -0.3472(4) 0.0327(13) Uani d . 1 . . C
  C11C 0.1914(3) 0.3603(2) -0.3496(4) 0.0382(14) Uani d . 1 . . C
  H11H 0.1466 0.3445 -0.3784 0.046 Uiso calc R 1 . . H
  C12C 0.1921(4) 0.4006(2) -0.3095(4) 0.0451(17) Uani d . 1 . . C
  H12H 0.1482 0.4116 -0.3121 0.054 Uiso calc R 1 . . H
  C13C 0.2583(4) 0.4237(2) -0.2662(4) 0.0400(15) Uani d . 1 . . C
  H13H 0.2588 0.4502 -0.2385 0.048 Uiso calc R 1 . . H
  C14C 0.2555(3) 0.2987(2) -0.3865(4) 0.0367(14) Uani d . 1 . . C
  H14H 0.2044 0.2924 -0.4357 0.044 Uiso calc R 1 . . H
  H14I 0.2876 0.2991 -0.4162 0.044 Uiso calc R 1 . . H
  C15C 0.2814(3) 0.26248(18) -0.3144(3) 0.0304(12) Uani d . 1 . . C
  C16C 0.3578(3) 0.24982(18) -0.2636(4) 0.0309(13) Uani d . 1 . . C
  C17C 0.3809(3) 0.21496(18) -0.1987(4) 0.0333(13) Uani d . 1 . . C
  C18C 0.3238(4) 0.1929(2) -0.1880(4) 0.0439(16) Uani d . 1 . . C
  H18H 0.3370 0.1689 -0.1480 0.053 Uiso calc R 1 . . H
  C19C 0.2496(4) 0.2058(2) -0.2351(4) 0.0426(16) Uani d . 1 . . C
  H19H 0.2136 0.1912 -0.2249 0.051 Uiso calc R 1 . . H
  C20C 0.2282(3) 0.2402(2) -0.2975(4) 0.0405(15) Uani d . 1 . . C
  H20H 0.1778 0.2488 -0.3288 0.049 Uiso calc R 1 . . H
  C21C 0.4631(4) 0.2036(2) -0.1385(4) 0.0408(15) Uani d . 1 . . C
  H21H 0.4907 0.2109 -0.1722 0.049 Uiso calc R 1 . . H
  H21I 0.4682 0.1727 -0.1261 0.049 Uiso calc R 1 . . H
  C22C 0.4963(3) 0.22823(18) -0.0444(4) 0.0333(13) Uani d . 1 . . C
  C23C 0.5335(3) 0.26771(19) -0.0333(4) 0.0326(13) Uani d . 1 . . C
  C24C 0.5518(3) 0.29450(19) 0.0455(4) 0.0309(13) Uani d . 1 . . C
  C25C 0.5361(3) 0.2796(2) 0.1167(4) 0.0335(13) Uani d . 1 . . C
  H25H 0.5479 0.2968 0.1696 0.040 Uiso calc R 1 . . H
  C26C 0.5029(3) 0.23912(19) 0.1091(4) 0.0368(14) Uani d . 1 . . C
  H26H 0.4943 0.2291 0.1579 0.044 Uiso calc R 1 . . H
  C27C 0.4827(3) 0.21383(19) 0.0289(4) 0.0357(13) Uani d . 1 . . C
  H27H 0.4600 0.1871 0.0238 0.043 Uiso calc R 1 . . H
  C28C 0.5890(3) 0.33834(19) 0.0563(4) 0.0332(13) Uani d . 1 . . C
  H28H 0.6169 0.3381 0.0208 0.040 Uiso calc R 1 . . H
  H28I 0.6252 0.3427 0.1228 0.040 Uiso calc R 1 . . H
  N1 0.3684(3) -0.05258(15) 0.1980(3) 0.0330(11) Uani d . 1 . . N
  H1 0.3675 -0.0374 0.2472 0.040 Uiso d R 1 . . H
  N2 0.2777(2) 0.32100(14) -0.0234(3) 0.0268(10) Uani d . 1 . . N
  H2 0.3032 0.3260 0.0460 0.032 Uiso d R 1 . . H
  N3 0.4512(3) 0.36830(17) -0.4158(3) 0.0375(12) Uani d . 1 . . N
  H3 0.4174 0.3593 -0.3929 0.045 Uiso d R 1 . . H
  C1 0.2899(3) -0.0530(2) 0.1170(4) 0.0390(14) Uani d . 1 . . C
  H1J 0.2912 -0.0629 0.0603 0.047 Uiso calc R 1 . . H
  H1K 0.2704 -0.0237 0.1053 0.047 Uiso calc R 1 . . H
  C2 0.2360(4) -0.0819(2) 0.1344(5) 0.0529(18) Uani d . 1 . . C
  H2J 0.1865 -0.0807 0.0802 0.079 Uiso calc R 1 . . H
  H2K 0.2338 -0.0720 0.1898 0.079 Uiso calc R 1 . . H
  H2L 0.2541 -0.1112 0.1440 0.079 Uiso calc R 1 . . H
  C3 0.4173(4) -0.0214(2) 0.1774(4) 0.0385(14) Uani d . 1 . . C
  H3J 0.3928 0.0066 0.1608 0.046 Uiso calc R 1 . . H
  H3K 0.4216 -0.0319 0.1230 0.046 Uiso calc R 1 . . H
  C4 0.4967(4) -0.0162(2) 0.2620(5) 0.0524(18) Uani d . 1 . . C
  H4J 0.5251 0.0038 0.2455 0.079 Uiso calc R 1 . . H
  H4K 0.5218 -0.0437 0.2777 0.079 Uiso calc R 1 . . H
  H4L 0.4929 -0.0053 0.3157 0.079 Uiso calc R 1 . . H
  C5 0.4036(4) -0.0962(2) 0.2299(4) 0.0397(14) Uani d . 1 . . C
  H5J 0.3718 -0.1132 0.2476 0.048 Uiso calc R 1 . . H
  H5K 0.4522 -0.0927 0.2863 0.048 Uiso calc R 1 . . H
  C6 0.4151(4) -0.1211(2) 0.1562(5) 0.0505(17) Uani d . 1 . . C
  H6J 0.4385 -0.1484 0.1823 0.076 Uiso calc R 1 . . H
  H6K 0.4471 -0.1047 0.1388 0.076 Uiso calc R 1 . . H
  H6L 0.3671 -0.1259 0.1009 0.076 Uiso calc R 1 . . H
  C7 0.1947(3) 0.3165(2) -0.0593(4) 0.0345(13) Uani d . 1 . . C
  H7J 0.1763 0.3429 -0.0446 0.041 Uiso calc R 1 . . H
  H7K 0.1863 0.2931 -0.0252 0.041 Uiso calc R 1 . . H
  C8 0.1483(3) 0.3079(3) -0.1652(4) 0.0506(18) Uani d . 1 . . C
  H8J 0.0958 0.3057 -0.1820 0.076 Uiso calc R 1 . . H
  H8K 0.1646 0.2812 -0.1804 0.076 Uiso calc R 1 . . H
  H8L 0.1552 0.3311 -0.2000 0.076 Uiso calc R 1 . . H
  C9 0.2995(4) 0.35976(18) -0.0612(4) 0.0358(13) Uani d . 1 . . C
  H9J 0.2789 0.3567 -0.1294 0.043 Uiso calc R 1 . . H
  H9K 0.3542 0.3608 -0.0330 0.043 Uiso calc R 1 . . H
  C10 0.2715(4) 0.4020(2) -0.0405(5) 0.0451(15) Uani d . 1 . . C
  H10J 0.2863 0.4257 -0.0668 0.068 Uiso calc R 1 . . H
  H10K 0.2932 0.4058 0.0271 0.068 Uiso calc R 1 . . H
  H10L 0.2174 0.4013 -0.0686 0.068 Uiso calc R 1 . . H
  C11 0.3143(3) 0.28116(17) -0.0380(4) 0.0306(12) Uani d . 1 . . C
  H11J 0.3688 0.2849 -0.0050 0.037 Uiso calc R 1 . . H
  H11K 0.2983 0.2780 -0.1053 0.037 Uiso calc R 1 . . H
  C12 0.2943(4) 0.23983(19) -0.0022(4) 0.0409(15) Uani d . 1 . . C
  H12J 0.3181 0.2155 -0.0142 0.061 Uiso calc R 1 . . H
  H12K 0.2404 0.2359 -0.0348 0.061 Uiso calc R 1 . . H
  H12L 0.3118 0.2422 0.0649 0.061 Uiso calc R 1 . . H
  C13 0.4616(4) 0.4208(3) -0.4099(5) 0.0565(19) Uani d . 1 . . C
  H13J 0.4941 0.4295 -0.3445 0.068 Uiso calc R 1 . . H
  H13K 0.4852 0.4299 -0.4475 0.068 Uiso calc R 1 . . H
  C14 0.3852(5) 0.4419(3) -0.4471(6) 0.068(2) Uani d . 1 . . C
  H14J 0.3911 0.4728 -0.4435 0.103 Uiso calc R 1 . . H
  H14K 0.3623 0.4330 -0.4093 0.103 Uiso calc R 1 . . H
  H14L 0.3535 0.4335 -0.5120 0.103 Uiso calc R 1 . . H
  C15 0.4171(5) 0.3543(3) -0.5184(5) 0.065(2) Uani d . 1 . . C
  H15J 0.3933 0.3791 -0.5588 0.078 Uiso calc R 1 . . H
  H15K 0.4574 0.3446 -0.5308 0.078 Uiso calc R 1 . . H
  C16 0.3620(4) 0.3201(2) -0.5440(5) 0.0553(19) Uani d . 1 . . C
  H16J 0.3432 0.3127 -0.6098 0.083 Uiso calc R 1 . . H
  H16K 0.3209 0.3298 -0.5343 0.083 Uiso calc R 1 . . H
  H16L 0.3853 0.2952 -0.5051 0.083 Uiso calc R 1 . . H
  C17 0.5239(3) 0.3474(2) -0.3454(5) 0.0413(15) Uani d . 1 . . C
  H17J 0.5336 0.3551 -0.2818 0.050 Uiso calc R 1 . . H
  H17K 0.5177 0.3163 -0.3517 0.050 Uiso calc R 1 . . H
  C18 0.5916(4) 0.3596(2) -0.3556(5) 0.0464(16) Uani d . 1 . . C
  H18J 0.6350 0.3440 -0.3097 0.070 Uiso calc R 1 . . H
  H18K 0.6006 0.3902 -0.3451 0.070 Uiso calc R 1 . . H
  H18L 0.5827 0.3525 -0.4185 0.070 Uiso calc R 1 . . H
  N4 0.2019(4) 0.4979(2) 0.3624(5) 0.0724(18) Uani d U 1 . . N
  C19 0.1996(5) 0.4935(3) 0.4311(6) 0.0685(19) Uani d U 1 . . C
  C20 0.1965(6) 0.4890(3) 0.5193(6) 0.092(3) Uani d U 1 . . C
  H20J 0.1484 0.4992 0.5103 0.138 Uiso calc R 1 . . H
  H20K 0.2362 0.5058 0.5681 0.138 Uiso calc R 1 . . H
  H20L 0.2027 0.4592 0.5379 0.138 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
  O1A 0.047(3) 0.031(2) 0.029(2) -0.0115(19) 0.014(2) 0.0006(17)
  O2A 0.028(2) 0.033(2) 0.0252(18) -0.0023(17) 0.0124(17) -0.0014(16)
  O3A 0.029(2) 0.026(2) 0.038(2) 0.0003(17) 0.0156(18) -0.0052(16)
  O4A 0.037(2) 0.031(2) 0.0271(19) -0.0061(17) 0.0164(18) -0.0053(16)
  C1A 0.031(3) 0.024(3) 0.031(3) 0.007(2) 0.012(3) 0.002(2)
  C2A 0.030(3) 0.026(3) 0.033(3) 0.005(2) 0.010(3) 0.007(2)
  C3A 0.033(4) 0.053(4) 0.035(3) 0.011(3) 0.017(3) 0.017(3)
  C4A 0.033(4) 0.069(5) 0.034(3) 0.010(3) 0.011(3) 0.024(3)
  C5A 0.026(3) 0.067(5) 0.040(3) 0.010(3) 0.014(3) 0.021(3)
  C6A 0.029(3) 0.047(4) 0.035(3) 0.012(3) 0.019(3) 0.014(3)
  C7A 0.026(3) 0.046(4) 0.037(3) 0.010(3) 0.017(3) 0.014(3)
  C8A 0.028(3) 0.055(4) 0.029(3) 0.004(3) 0.020(3) 0.008(3)
  C9A 0.026(3) 0.041(3) 0.024(3) -0.002(3) 0.015(2) 0.001(2)
  C10A 0.021(3) 0.044(4) 0.028(3) -0.001(3) 0.015(2) 0.001(2)
  C11A 0.028(3) 0.044(4) 0.037(3) -0.007(3) 0.018(3) 0.000(3)
  C12A 0.029(3) 0.059(5) 0.038(3) -0.012(3) 0.019(3) -0.004(3)
  C13A 0.023(3) 0.069(5) 0.028(3) 0.001(3) 0.014(3) 0.005(3)
  C14A 0.028(3) 0.033(3) 0.027(3) -0.005(2) 0.013(3) 0.002(2)
  C15A 0.035(3) 0.025(3) 0.026(3) 0.001(3) 0.015(3) 0.003(2)
  C16A 0.026(3) 0.024(3) 0.024(3) -0.001(2) 0.008(2) -0.001(2)
  C17A 0.025(3) 0.026(3) 0.027(3) 0.003(2) 0.008(2) 0.004(2)
  C18A 0.027(3) 0.028(3) 0.037(3) 0.002(2) 0.015(3) 0.006(2)
  C19A 0.036(3) 0.028(3) 0.036(3) 0.007(3) 0.015(3) 0.005(2)
  C20A 0.037(3) 0.020(3) 0.030(3) -0.006(2) 0.014(3) 0.005(2)
  C21A 0.024(3) 0.025(3) 0.040(3) -0.005(2) 0.010(3) 0.003(2)
  C22A 0.019(3) 0.032(3) 0.031(3) -0.005(2) 0.013(2) -0.003(2)
  C23A 0.026(3) 0.031(3) 0.024(3) -0.009(2) 0.009(2) -0.002(2)
  C24A 0.022(3) 0.027(3) 0.031(3) -0.007(2) 0.008(2) 0.000(2)
  C25A 0.026(3) 0.041(4) 0.030(3) -0.010(3) 0.010(3) 0.002(3)
  C26A 0.037(3) 0.049(4) 0.033(3) -0.011(3) 0.022(3) -0.010(3)
  C27A 0.027(3) 0.033(3) 0.047(3) -0.002(3) 0.019(3) -0.004(3)
  C28A 0.032(3) 0.028(3) 0.039(3) -0.004(3) 0.011(3) 0.006(3)
  O1B 0.029(2) 0.032(2) 0.0276(19) -0.0010(17) 0.0089(18) 0.0013(16)
  O2B 0.029(2) 0.024(2) 0.0260(18) -0.0044(16) 0.0136(17) -0.0035(15)
  O3B 0.036(2) 0.039(2) 0.0308(19) -0.0080(19) 0.0197(19) -0.0060(17)
  O4B 0.035(2) 0.038(2) 0.0289(19) -0.0090(19) 0.0173(18) -0.0028(17)
  C1B 0.021(3) 0.031(3) 0.025(3) -0.002(2) 0.012(2) -0.004(2)
  C2B 0.029(3) 0.021(3) 0.029(3) 0.004(2) 0.018(3) 0.004(2)
  C3B 0.025(3) 0.032(3) 0.028(3) 0.008(3) 0.012(3) 0.007(2)
  C4B 0.022(3) 0.039(4) 0.029(3) 0.003(2) 0.010(2) -0.003(2)
  C5B 0.026(3) 0.031(3) 0.032(3) 0.002(2) 0.015(3) -0.001(2)
  C6B 0.022(3) 0.026(3) 0.029(3) -0.002(2) 0.016(2) -0.004(2)
  C7B 0.023(3) 0.028(3) 0.029(3) -0.006(2) 0.014(2) -0.003(2)
  C8B 0.030(3) 0.030(3) 0.024(3) -0.002(2) 0.015(2) 0.005(2)
  C9B 0.021(3) 0.025(3) 0.022(2) 0.000(2) 0.010(2) 0.004(2)
  C10B 0.030(3) 0.027(3) 0.031(3) -0.004(2) 0.018(3) 0.000(2)
  C11B 0.032(3) 0.030(3) 0.029(3) 0.009(3) 0.017(3) 0.007(2)
  C12B 0.046(4) 0.020(3) 0.028(3) -0.005(3) 0.019(3) -0.003(2)
  C13B 0.028(3) 0.028(3) 0.032(3) -0.006(2) 0.014(3) 0.000(2)
  C14B 0.030(3) 0.030(3) 0.038(3) 0.007(3) 0.017(3) 0.007(2)
  C15B 0.030(3) 0.037(3) 0.038(3) 0.002(3) 0.019(3) 0.005(3)
  C16B 0.020(3) 0.038(3) 0.032(3) -0.001(2) 0.014(2) -0.001(2)
  C17B 0.029(3) 0.035(3) 0.036(3) -0.005(3) 0.015(3) 0.001(3)
  C18B 0.035(3) 0.043(4) 0.043(3) 0.004(3) 0.026(3) 0.005(3)
  C19B 0.046(4) 0.039(4) 0.055(4) 0.003(3) 0.034(3) -0.001(3)
  C20B 0.037(4) 0.039(4) 0.053(4) 0.003(3) 0.027(3) 0.001(3)
  C21B 0.035(3) 0.030(3) 0.033(3) -0.004(3) 0.018(3) -0.001(2)
  C22B 0.039(3) 0.020(3) 0.031(3) -0.007(2) 0.018(3) -0.005(2)
  C23B 0.035(3) 0.021(3) 0.022(2) -0.011(2) 0.014(2) 0.000(2)
  C24B 0.031(3) 0.022(3) 0.030(3) 0.000(2) 0.014(3) 0.003(2)
  C25B 0.041(4) 0.030(3) 0.028(3) -0.004(3) 0.014(3) -0.002(2)
  C26B 0.049(4) 0.029(3) 0.033(3) -0.009(3) 0.025(3) -0.006(2)
  C27B 0.036(3) 0.027(3) 0.036(3) -0.005(3) 0.020(3) -0.004(2)
  C28B 0.035(3) 0.029(3) 0.032(3) 0.000(3) 0.019(3) 0.004(2)
  O1C 0.026(2) 0.037(2) 0.0227(17) -0.0046(17) 0.0099(16) -0.0037(16)
  O2C 0.024(2) 0.037(2) 0.0214(17) -0.0022(17) 0.0098(16) -0.0006(15)
  O3C 0.036(2) 0.034(2) 0.040(2) -0.0032(18) 0.021(2) -0.0038(18)
  O4C 0.035(2) 0.048(3) 0.033(2) 0.006(2) 0.0212(19) 0.0048(18)
  C1C 0.031(3) 0.035(3) 0.026(3) -0.003(3) 0.016(3) -0.002(2)
  C2C 0.023(3) 0.033(3) 0.026(3) -0.003(2) 0.011(2) -0.004(2)
  C3C 0.037(3) 0.027(3) 0.023(2) -0.006(2) 0.017(3) 0.000(2)
  C4C 0.052(4) 0.026(3) 0.034(3) -0.003(3) 0.022(3) -0.003(2)
  C5C 0.053(4) 0.033(3) 0.030(3) -0.008(3) 0.022(3) -0.005(3)
  C6C 0.039(4) 0.040(4) 0.025(3) -0.010(3) 0.016(3) -0.005(3)
  C7C 0.053(4) 0.030(3) 0.031(3) -0.003(3) 0.024(3) 0.004(2)
  C8C 0.036(3) 0.039(4) 0.019(2) 0.000(3) 0.011(3) 0.000(2)
  C9C 0.026(3) 0.036(3) 0.022(2) 0.005(2) 0.013(2) 0.004(2)
  C10C 0.024(3) 0.053(4) 0.018(2) 0.004(3) 0.008(2) 0.003(2)
  C11C 0.026(3) 0.061(4) 0.026(3) -0.002(3) 0.012(3) 0.003(3)
  C12C 0.032(4) 0.077(5) 0.028(3) 0.017(3) 0.016(3) 0.012(3)
  C13C 0.046(4) 0.048(4) 0.027(3) 0.017(3) 0.019(3) 0.007(3)
  C14C 0.028(3) 0.051(4) 0.031(3) -0.016(3) 0.014(3) -0.013(3)
  C15C 0.033(3) 0.037(3) 0.020(2) -0.012(3) 0.011(2) -0.010(2)
  C16C 0.042(4) 0.027(3) 0.031(3) -0.014(3) 0.023(3) -0.010(2)
  C17C 0.040(4) 0.025(3) 0.040(3) -0.008(3) 0.023(3) -0.012(3)
  C18C 0.065(5) 0.036(4) 0.039(3) -0.015(3) 0.032(4) -0.008(3)
  C19C 0.050(4) 0.048(4) 0.031(3) -0.029(3) 0.021(3) -0.014(3)
  C20C 0.029(3) 0.058(4) 0.035(3) -0.014(3) 0.015(3) -0.007(3)
  C21C 0.054(4) 0.029(3) 0.043(3) 0.011(3) 0.026(3) 0.006(3)
  C22C 0.035(3) 0.030(3) 0.036(3) 0.011(3) 0.017(3) 0.006(3)
  C23C 0.026(3) 0.043(4) 0.030(3) 0.013(3) 0.014(3) 0.007(3)
  C24C 0.018(3) 0.042(4) 0.028(3) 0.007(2) 0.007(2) 0.002(2)
  C25C 0.020(3) 0.048(4) 0.031(3) 0.009(3) 0.011(2) 0.006(3)
  C26C 0.030(3) 0.042(4) 0.040(3) 0.006(3) 0.018(3) 0.009(3)
  C27C 0.041(4) 0.035(3) 0.034(3) 0.005(3) 0.020(3) 0.006(3)
  C28C 0.025(3) 0.045(4) 0.024(3) -0.001(3) 0.008(2) -0.001(2)
  N1 0.037(3) 0.036(3) 0.030(2) 0.002(2) 0.020(2) 0.001(2)
  N2 0.021(2) 0.033(3) 0.023(2) -0.002(2) 0.008(2) 0.0009(19)
  N3 0.034(3) 0.054(3) 0.028(2) -0.011(2) 0.018(2) -0.010(2)
  C1 0.031(3) 0.048(4) 0.034(3) -0.006(3) 0.013(3) -0.010(3)
  C2 0.048(4) 0.061(5) 0.050(4) -0.012(4) 0.025(4) -0.011(3)
  C3 0.042(4) 0.041(4) 0.039(3) -0.002(3) 0.025(3) 0.002(3)
  C4 0.045(4) 0.067(5) 0.054(4) -0.010(4) 0.031(4) -0.009(4)
  C5 0.042(4) 0.039(4) 0.036(3) 0.005(3) 0.017(3) -0.001(3)
  C6 0.069(5) 0.046(4) 0.044(4) 0.007(4) 0.033(4) 0.001(3)
  C7 0.024(3) 0.053(4) 0.027(3) -0.006(3) 0.013(2) 0.001(3)
  C8 0.027(3) 0.091(6) 0.030(3) -0.007(3) 0.011(3) -0.008(3)
  C9 0.042(4) 0.033(3) 0.040(3) -0.002(3) 0.025(3) 0.006(3)
  C10 0.051(4) 0.038(4) 0.047(4) 0.006(3) 0.024(3) 0.004(3)
  C11 0.032(3) 0.033(3) 0.030(3) 0.000(3) 0.018(3) -0.002(2)
  C12 0.048(4) 0.037(4) 0.035(3) -0.012(3) 0.018(3) -0.001(3)
  C13 0.037(4) 0.081(6) 0.052(4) 0.016(4) 0.022(3) 0.024(4)
  C14 0.081(6) 0.067(5) 0.068(5) 0.007(5) 0.044(5) 0.006(4)
  C15 0.069(5) 0.076(6) 0.047(4) -0.018(4) 0.026(4) -0.013(4)
  C16 0.075(5) 0.042(4) 0.063(4) -0.023(4) 0.045(4) -0.022(3)
  C17 0.037(4) 0.032(3) 0.057(4) 0.001(3) 0.024(3) 0.007(3)
  C18 0.045(4) 0.049(4) 0.054(4) -0.007(3) 0.031(3) -0.020(3)
  N4 0.097(5) 0.060(4) 0.078(4) -0.019(3) 0.057(4) -0.016(3)
  C19 0.082(4) 0.073(4) 0.070(4) -0.012(4) 0.053(4) 0.000(3)
  C20 0.095(5) 0.117(6) 0.080(5) 0.004(5) 0.056(4) 0.012(4)
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
  O1A C1A . 1.364(6) ?
  O1A H1A . 0.8182 ?
  O2A C9A . 1.351(6) ?
  O3A C16A . 1.380(6) ?
  O3A H3A . 0.9290 ?
  O4A C23A . 1.380(6) ?
  O4A H4A . 0.8945 ?
  C1A C6A . 1.397(8) ?
  C1A C2A . 1.403(7) ?
  C2A C3A . 1.379(8) ?
  C2A C28A . 1.520(8) ?
  C3A C4A . 1.382(9) ?
  C3A H3D . 0.9300 ?
  C4A C5A . 1.391(8) ?
  C4A H4D . 0.9300 ?
  C5A C6A . 1.408(8) ?
  C5A H5D . 0.9300 ?
  C6A C7A . 1.523(7) ?
  C7A C8A . 1.512(8) ?
  C7A H7D . 0.9700 ?
  C7A H7E . 0.9700 ?
  C8A C13A . 1.405(8) ?
  C8A C9A . 1.414(8) ?
  C9A C10A . 1.404(8) ?
  C10A C11A . 1.385(8) ?
  C10A C14A . 1.524(7) ?
  C11A C12A . 1.389(9) ?
  C11A H11D . 0.9300 ?
  C12A C13A . 1.363(9) ?
  C12A H12D . 0.9300 ?
  C13A H13D . 0.9300 ?
  C14A C15A . 1.524(7) ?
  C14A H14D . 0.9700 ?
  C14A H14E . 0.9700 ?
  C15A C16A . 1.394(7) ?
  C15A C20A . 1.397(7) ?
  C16A C17A . 1.405(7) ?
  C17A C18A . 1.387(7) ?
  C17A C21A . 1.510(7) ?
  C18A C19A . 1.387(8) ?
  C18A H18D . 0.9300 ?
  C19A C20A . 1.375(8) ?
  C19A H19D . 0.9300 ?
  C20A H20D . 0.9300 ?
  C21A C22A . 1.509(7) ?
  C21A H21D . 0.9700 ?
  C21A H21E . 0.9700 ?
  C22A C27A . 1.396(7) ?
  C22A C23A . 1.399(7) ?
  C23A C24A . 1.406(7) ?
  C24A C25A . 1.403(8) ?
  C24A C28A . 1.512(8) ?
  C25A C26A . 1.364(8) ?
  C25A H25D . 0.9300 ?
  C26A C27A . 1.383(8) ?
  C26A H26D . 0.9300 ?
  C27A H27D . 0.9300 ?
  C28A H28D . 0.9700 ?
  C28A H28E . 0.9700 ?
  O1B C1B . 1.360(6) ?
  O1B H1B . 0.8145 ?
  O2B C9B . 1.347(6) ?
  O3B C16B . 1.367(6) ?
  O3B H3B . 0.9604 ?
  O4B C23B . 1.392(6) ?
  O4B H4B . 0.9194 ?
  C1B C2B . 1.393(7) ?
  C1B C6B . 1.406(7) ?
  C2B C3B . 1.391(7) ?
  C2B C28B . 1.522(7) ?
  C3B C4B . 1.399(8) ?
  C3B H3F . 0.9300 ?
  C4B C5B . 1.396(7) ?
  C4B H4F . 0.9300 ?
  C5B C6B . 1.395(7) ?
  C5B H5F . 0.9300 ?
  C6B C7B . 1.525(7) ?
  C7B C8B . 1.504(7) ?
  C7B H7F . 0.9700 ?
  C7B H7G . 0.9700 ?
  C8B C13B . 1.395(7) ?
  C8B C9B . 1.424(7) ?
  C9B C10B . 1.414(7) ?
  C10B C11B . 1.397(8) ?
  C10B C14B . 1.518(7) ?
  C11B C12B . 1.365(8) ?
  C11B H11F . 0.9300 ?
  C12B C13B . 1.395(8) ?
  C12B H12F . 0.9300 ?
  C13B H13F . 0.9300 ?
  C14B C15B . 1.526(7) ?
  C14B H14F . 0.9700 ?
  C14B H14G . 0.9700 ?
  C15B C20B . 1.400(8) ?
  C15B C16B . 1.405(8) ?
  C16B C17B . 1.408(7) ?
  C17B C18B . 1.385(8) ?
  C17B C21B . 1.525(8) ?
  C18B C19B . 1.381(8) ?
  C18B H18F . 0.9300 ?
  C19B C20B . 1.399(8) ?
  C19B H19F . 0.9300 ?
  C20B H20F . 0.9300 ?
  C21B C22B . 1.518(8) ?
  C21B H21F . 0.9700 ?
  C21B H21G . 0.9700 ?
  C22B C27B . 1.381(7) ?
  C22B C23B . 1.385(7) ?
  C23B C24B . 1.400(8) ?
  C24B C25B . 1.389(7) ?
  C24B C28B . 1.523(7) ?
  C25B C26B . 1.383(8) ?
  C25B H25F . 0.9300 ?
  C26B C27B . 1.367(8) ?
  C26B H26F . 0.9300 ?
  C27B H27F . 0.9300 ?
  C28B H28F . 0.9700 ?
  C28B H28G . 0.9700 ?
  O1C C2C . 1.376(6) ?
  O1C H1C . 0.8158 ?
  O2C C9C . 1.354(6) ?
  O3C C16C . 1.359(6) ?
  O3C H3C . 0.8636 ?
  O4C C23C . 1.372(6) ?
  O4C H4C . 0.8737 ?
  C1C C2C . 1.394(7) ?
  C1C C6C . 1.402(7) ?
  C1C C28C . 1.524(8) ?
  C2C C3C . 1.393(8) ?
  C3C C4C . 1.386(7) ?
  C3C C7C . 1.522(7) ?
  C4C C5C . 1.401(8) ?
  C4C H4H . 0.9300 ?
  C5C C6C . 1.380(8) ?
  C5C H5H . 0.9300 ?
  C6C H6H . 0.9300 ?
  C7C C8C . 1.507(8) ?
  C7C H7H . 0.9700 ?
  C7C H7I . 0.9700 ?
  C8C C13C . 1.387(8) ?
  C8C C9C . 1.427(8) ?
  C9C C10C . 1.394(8) ?
  C10C C11C . 1.389(8) ?
  C10C C14C . 1.515(8) ?
  C11C C12C . 1.399(9) ?
  C11C H11H . 0.9300 ?
  C12C C13C . 1.372(9) ?
  C12C H12H . 0.9300 ?
  C13C H13H . 0.9300 ?
  C14C C15C . 1.510(8) ?
  C14C H14H . 0.9700 ?
  C14C H14I . 0.9700 ?
  C15C C20C . 1.404(7) ?
  C15C C16C . 1.409(8) ?
  C16C C17C . 1.411(8) ?
  C17C C18C . 1.415(8) ?
  C17C C21C . 1.506(8) ?
  C18C C19C . 1.372(9) ?
  C18C H18H . 0.9300 ?
  C19C C20C . 1.380(9) ?
  C19C H19H . 0.9300 ?
  C20C H20H . 0.9300 ?
  C21C C22C . 1.527(8) ?
  C21C H21H . 0.9700 ?
  C21C H21I . 0.9700 ?
  C22C C27C . 1.398(7) ?
  C22C C23C . 1.398(8) ?
  C23C C24C . 1.403(8) ?
  C24C C25C . 1.399(7) ?
  C24C C28C . 1.518(8) ?
  C25C C26C . 1.396(8) ?
  C25C H25H . 0.9300 ?
  C26C C27C . 1.388(8) ?
  C26C H26H . 0.9300 ?
  C27C H27H . 0.9300 ?
  C28C H28H . 0.9700 ?
  C28C H28I . 0.9700 ?
  N1 C1 . 1.490(7) ?
  N1 C5 . 1.494(7) ?
  N1 C3 . 1.522(7) ?
  N1 H1 . 0.9262 ?
  N2 C7 . 1.491(7) ?
  N2 C9 . 1.499(6) ?
  N2 C11 . 1.510(7) ?
  N2 H2 . 0.9881 ?
  N3 C17 . 1.500(8) ?
  N3 C15 . 1.509(8) ?
  N3 C13 . 1.633(9) ?
  N3 H3 . 0.9556 ?
  C1 C2 . 1.530(8) ?
  C1 H1J . 0.9700 ?
  C1 H1K . 0.9700 ?
  C2 H2J . 0.9600 ?
  C2 H2K . 0.9600 ?
  C2 H2L . 0.9600 ?
  C3 C4 . 1.530(9) ?
  C3 H3J . 0.9700 ?
  C3 H3K . 0.9700 ?
  C4 H4J . 0.9600 ?
  C4 H4K . 0.9600 ?
  C4 H4L . 0.9600 ?
  C5 C6 . 1.516(8) ?
  C5 H5J . 0.9700 ?
  C5 H5K . 0.9700 ?
  C6 H6J . 0.9600 ?
  C6 H6K . 0.9600 ?
  C6 H6L . 0.9600 ?
  C7 C8 . 1.516(7) ?
  C7 H7J . 0.9700 ?
  C7 H7K . 0.9700 ?
  C8 H8J . 0.9600 ?
  C8 H8K . 0.9600 ?
  C8 H8L . 0.9600 ?
  C9 C10 . 1.520(8) ?
  C9 H9J . 0.9700 ?
  C9 H9K . 0.9700 ?
  C10 H10J . 0.9600 ?
  C10 H10K . 0.9600 ?
  C10 H10L . 0.9600 ?
  C11 C12 . 1.531(7) ?
  C11 H11J . 0.9700 ?
  C11 H11K . 0.9700 ?
  C12 H12J . 0.9600 ?
  C12 H12K . 0.9600 ?
  C12 H12L . 0.9600 ?
  C13 C14 . 1.509(10) ?
  C13 H13J . 0.9700 ?
  C13 H13K . 0.9700 ?
  C14 H14J . 0.9600 ?
  C14 H14K . 0.9600 ?
  C14 H14L . 0.9600 ?
  C15 C16 . 1.441(9) ?
  C15 H15J . 0.9700 ?
  C15 H15K . 0.9700 ?
  C16 H16J . 0.9600 ?
  C16 H16K . 0.9600 ?
  C16 H16L . 0.9600 ?
  C17 C18 . 1.497(8) ?
  C17 H17J . 0.9700 ?
  C17 H17K . 0.9700 ?
  C18 H18J . 0.9600 ?
  C18 H18K . 0.9600 ?
  C18 H18L . 0.9600 ?
  N4 C19 . 1.129(9) ?
  C19 C20 . 1.451(10) ?
  C20 H20J . 0.9600 ?
  C20 H20K . 0.9600 ?
  C20 H20L . 0.9600 ?
_cod_database_code 2012625