#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014691.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_2014691
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  o188
_journal_page_last  o192
_publ_section_title
;
A new phase of
7,16-dibenzyl-1,4,10,13-tetraoxo-7,16-diazacyclooctadecane,
and 7,16-dibenzyl-1,4,10,13-tetraoxo-7,16-diazoniacyclooctadecane
bis(tetrafluoroborate) monohydrate, both determined at 123 K
;
loop_
_publ_author_name
  'Basok, Stepan S.'
  'Croitoru Lilia'
  'Fonari, Marina S.'
  'Ganin, Eduard V.'
  'Gelmboldt, Vladimir O.'
  'Lipkowski, Janusz'
  'Simonov, Yurii A.'
_chemical_name_common
;
N,N'-Dibenzyl-4,13-diaza-18-crown-6
;
_chemical_formula_moiety  'C26 H38 N2 O4'
_chemical_formula_sum  'C26 H38 N2 O4'
_chemical_formula_iupac  'C26 H38 N2 O4'
_chemical_formula_weight  442.58
_chemical_melting_point  80--81
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  16.993(3)
_cell_length_b  22.455(5)
_cell_length_c  13.391(3)
_cell_angle_alpha  90.00
_cell_angle_beta  103.48(3)
_cell_angle_gamma  90.00
_cell_volume  4968.9(18)
_cell_formula_units_Z  8
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.183
_diffrn_ambient_temperature  123(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 0.31647(10) 0.48690(8) 0.77816(12) 0.0295(4) Uani d . 1 . . O
  O2A 0.32949(11) 0.58759(8) 0.65103(15) 0.0341(5) Uani d . 1 . . O
  O3A 0.18061(10) 0.76219(8) 0.70437(12) 0.0299(4) Uani d . 1 . . O
  O4A 0.16561(11) 0.66046(7) 0.82920(14) 0.0327(5) Uani d . 1 . . O
  N1A 0.33722(13) 0.74940(9) 0.61298(17) 0.0321(6) Uani d . 1 . . N
  N2A 0.16319(13) 0.49944(9) 0.87585(16) 0.0280(5) Uani d . 1 . . N
  C1A 0.34281(17) 0.48398(12) 0.6852(2) 0.0333(7) Uani d . 1 . . C
  H1A 0.2967 0.4789 0.6276 0.040 Uiso calc R 1 . . H
  H2A 0.3787 0.4502 0.6869 0.040 Uiso calc R 1 . . H
  C2A 0.38626(17) 0.54048(12) 0.6730(2) 0.0336(7) Uani d . 1 . . C
  H3A 0.4264 0.5491 0.7357 0.040 Uiso calc R 1 . . H
  H4A 0.4138 0.5363 0.6176 0.040 Uiso calc R 1 . . H
  C3A 0.36838(17) 0.64349(12) 0.6488(2) 0.0373(7) Uani d . 1 . . C
  H5A 0.4036 0.6421 0.6014 0.045 Uiso calc R 1 . . H
  H6A 0.4008 0.6533 0.7165 0.045 Uiso calc R 1 . . H
  C4A 0.30315(17) 0.68949(12) 0.6146(2) 0.0341(7) Uani d . 1 . . C
  H7A 0.2719 0.6795 0.5464 0.041 Uiso calc R 1 . . H
  H8A 0.2669 0.6890 0.6608 0.041 Uiso calc R 1 . . H
  C5A 0.27586(17) 0.79606(11) 0.6108(2) 0.0351(7) Uani d . 1 . . C
  H9A 0.2299 0.7879 0.5542 0.042 Uiso calc R 1 . . H
  H10A 0.2986 0.8340 0.5972 0.042 Uiso calc R 1 . . H
  C6A 0.24612(16) 0.80162(12) 0.7073(2) 0.0343(7) Uani d . 1 . . C
  H11A 0.2897 0.7924 0.7662 0.041 Uiso calc R 1 . . H
  H12A 0.2288 0.8422 0.7146 0.041 Uiso calc R 1 . . H
  C7A 0.15124(17) 0.76389(12) 0.7953(2) 0.0333(7) Uani d . 1 . . C
  H13A 0.1145 0.7972 0.7928 0.040 Uiso calc R 1 . . H
  H14A 0.1959 0.7688 0.8548 0.040 Uiso calc R 1 . . H
  C8A 0.10820(16) 0.70673(11) 0.8032(2) 0.0346(7) Uani d . 1 . . C
  H15A 0.0772 0.7101 0.8553 0.042 Uiso calc R 1 . . H
  H16A 0.0710 0.6979 0.7381 0.042 Uiso calc R 1 . . H
  C9A 0.12900(17) 0.60378(12) 0.8290(2) 0.0348(7) Uani d . 1 . . C
  H17A 0.1004 0.5931 0.7599 0.042 Uiso calc R 1 . . H
  H18A 0.0906 0.6043 0.8724 0.042 Uiso calc R 1 . . H
  C10A 0.19554(16) 0.55964(11) 0.8694(2) 0.0303(7) Uani d . 1 . . C
  H19A 0.2328 0.5590 0.8245 0.036 Uiso calc R 1 . . H
  H20A 0.2254 0.5721 0.9370 0.036 Uiso calc R 1 . . H
  C11A 0.22521(16) 0.45374(11) 0.8789(2) 0.0306(7) Uani d . 1 . . C
  H21A 0.2042 0.4158 0.8958 0.037 Uiso calc R 1 . . H
  H22A 0.2719 0.4635 0.9334 0.037 Uiso calc R 1 . . H
  C12A 0.25209(16) 0.44700(12) 0.7804(2) 0.0319(7) Uani d . 1 . . C
  H23A 0.2698 0.4064 0.7741 0.038 Uiso calc R 1 . . H
  H24A 0.2070 0.4551 0.7227 0.038 Uiso calc R 1 . . H
  C13A 0.37386(18) 0.75676(12) 0.5243(2) 0.0389(8) Uani d . 1 . . C
  H25A 0.3313 0.7576 0.4618 0.047 Uiso calc R 1 . . H
  H26A 0.4082 0.7227 0.5204 0.047 Uiso calc R 1 . . H
  C14A 0.42324(16) 0.81264(11) 0.53063(19) 0.0267(6) Uani d . 1 . . C
  C15A 0.49294(17) 0.81931(12) 0.6077(2) 0.0322(7) Uani d . 1 . . C
  H27A 0.5097 0.7887 0.6547 0.039 Uiso calc R 1 . . H
  C16A 0.53764(17) 0.87124(13) 0.6151(2) 0.0380(8) Uani d . 1 . . C
  H28A 0.5844 0.8753 0.6670 0.046 Uiso calc R 1 . . H
  C17A 0.5139(2) 0.91669(13) 0.5469(3) 0.0438(8) Uani d . 1 . . C
  H29A 0.5442 0.9515 0.5525 0.053 Uiso calc R 1 . . H
  C18A 0.4449(2) 0.91071(12) 0.4699(2) 0.0420(8) Uani d . 1 . . C
  H30A 0.4284 0.9416 0.4235 0.050 Uiso calc R 1 . . H
  C19A 0.39999(17) 0.85903(12) 0.4616(2) 0.0342(7) Uani d . 1 . . C
  H31A 0.3536 0.8552 0.4091 0.041 Uiso calc R 1 . . H
  C20A 0.12965(17) 0.49423(12) 0.9676(2) 0.0338(7) Uani d . 1 . . C
  H32A 0.0965 0.5289 0.9717 0.041 Uiso calc R 1 . . H
  H33A 0.1738 0.4939 1.0284 0.041 Uiso calc R 1 . . H
  C21A 0.07939(16) 0.43893(11) 0.96698(19) 0.0260(6) Uani d . 1 . . C
  C22A 0.00916(17) 0.43062(12) 0.8919(2) 0.0320(7) Uani d . 1 . . C
  H34A -0.0075 0.4598 0.8422 0.038 Uiso calc R 1 . . H
  C23A -0.03653(18) 0.37957(13) 0.8894(2) 0.0399(8) Uani d . 1 . . C
  H35A -0.0834 0.3746 0.8380 0.048 Uiso calc R 1 . . H
  C24A -0.01325(19) 0.33641(13) 0.9621(2) 0.0417(8) Uani d . 1 . . C
  H36A -0.0440 0.3020 0.9602 0.050 Uiso calc R 1 . . H
  C37A 0.0558(2) 0.34403(13) 1.0382(2) 0.0424(8) Uani d . 1 . . C
  H37A 0.0717 0.3149 1.0882 0.051 Uiso calc R 1 . . H
  C26A 0.10168(17) 0.39512(12) 1.0404(2) 0.0317(7) Uani d . 1 . . C
  H38A 0.1483 0.4000 1.0922 0.038 Uiso calc R 1 . . H
  O1B 0.31633(10) -0.04976(8) 0.77152(13) 0.0316(5) Uani d . 1 . . O
  O2B 0.34062(11) 0.06650(8) 0.67021(14) 0.0341(5) Uani d . 1 . . O
  O3B 0.18303(10) 0.29611(8) 0.74470(13) 0.0340(5) Uani d . 1 . . O
  O4B 0.16241(11) 0.18223(8) 0.85237(14) 0.0349(5) Uani d . 1 . . O
  N1B 0.34427(13) 0.22939(9) 0.64219(15) 0.0266(5) Uani d . 1 . . N
  N2B 0.15719(13) 0.01904(9) 0.87505(16) 0.0282(5) Uani d . 1 . . N
  C1B 0.34946(16) -0.03975(11) 0.6848(2) 0.0303(7) Uani d . 1 . . C
  H1B 0.3059 -0.0397 0.6233 0.036 Uiso calc R 1 . . H
  H2B 0.3856 -0.0723 0.6790 0.036 Uiso calc R 1 . . H
  C2B 0.39509(16) 0.01783(11) 0.6902(2) 0.0321(7) Uani d . 1 . . C
  H3B 0.4306 0.0222 0.7579 0.039 Uiso calc R 1 . . H
  H4B 0.4282 0.0174 0.6402 0.039 Uiso calc R 1 . . H
  C3B 0.37977(16) 0.12274(11) 0.6762(2) 0.0321(7) Uani d . 1 . . C
  H5B 0.4190 0.1230 0.6340 0.038 Uiso calc R 1 . . H
  H6B 0.4075 0.1314 0.7466 0.038 Uiso calc R 1 . . H
  C4B 0.31436(16) 0.16795(11) 0.6378(2) 0.0298(7) Uani d . 1 . . C
  H7B 0.2879 0.1585 0.5673 0.036 Uiso calc R 1 . . H
  H8B 0.2742 0.1651 0.6785 0.036 Uiso calc R 1 . . H
  C5B 0.27805(16) 0.27076(11) 0.64653(19) 0.0280(6) Uani d . 1 . . C
  H9B 0.2294 0.2586 0.5971 0.034 Uiso calc R 1 . . H
  H10B 0.2923 0.3105 0.6283 0.034 Uiso calc R 1 . . H
  C6B 0.26169(15) 0.27190(11) 0.75257(19) 0.0283(6) Uani d . 1 . . C
  H11B 0.2645 0.2319 0.7804 0.034 Uiso calc R 1 . . H
  H12B 0.3019 0.2962 0.7980 0.034 Uiso calc R 1 . . H
  C7B 0.15266(16) 0.28830(11) 0.83403(19) 0.0288(6) Uani d . 1 . . C
  H13B 0.1164 0.3210 0.8388 0.035 Uiso calc R 1 . . H
  H14B 0.1975 0.2900 0.8940 0.035 Uiso calc R 1 . . H
  C8B 0.10843(16) 0.23088(11) 0.8354(2) 0.0316(7) Uani d . 1 . . C
  H15B 0.0789 0.2321 0.8892 0.038 Uiso calc R 1 . . H
  H16B 0.0696 0.2257 0.7703 0.038 Uiso calc R 1 . . H
  C9B 0.12264(17) 0.12622(11) 0.8498(2) 0.0345(7) Uani d . 1 . . C
  H17B 0.0918 0.1176 0.7808 0.041 Uiso calc R 1 . . H
  H18B 0.0859 0.1266 0.8955 0.041 Uiso calc R 1 . . H
  C10B 0.18743(17) 0.08028(11) 0.8840(2) 0.0330(7) Uani d . 1 . . C
  H19B 0.2274 0.0844 0.8433 0.040 Uiso calc R 1 . . H
  H20B 0.2143 0.0879 0.9551 0.040 Uiso calc R 1 . . H
  C11B 0.22341(16) -0.02259(12) 0.8707(2) 0.0301(7) Uani d . 1 . . C
  H21B 0.2088 -0.0624 0.8880 0.036 Uiso calc R 1 . . H
  H22B 0.2720 -0.0108 0.9206 0.036 Uiso calc R 1 . . H
  C12B 0.23962(15) -0.02274(11) 0.76498(19) 0.0271(6) Uani d . 1 . . C
  H23B 0.1978 -0.0449 0.7180 0.032 Uiso calc R 1 . . H
  H24B 0.2398 0.0177 0.7396 0.032 Uiso calc R 1 . . H
  C13B 0.37679(17) 0.24093(12) 0.5514(2) 0.0327(7) Uani d . 1 . . C
  H25B 0.3324 0.2404 0.4908 0.039 Uiso calc R 1 . . H
  H26B 0.4134 0.2089 0.5445 0.039 Uiso calc R 1 . . H
  C14B 0.42119(16) 0.29933(11) 0.55467(19) 0.0263(6) Uani d . 1 . . C
  C15B 0.49579(17) 0.30769(12) 0.6218(2) 0.0313(7) Uani d . 1 . . C
  H27B 0.5181 0.2774 0.6671 0.038 Uiso calc R 1 . . H
  C16B 0.53716(17) 0.36054(13) 0.6221(2) 0.0383(8) Uani d . 1 . . C
  H28B 0.5875 0.3655 0.6669 0.046 Uiso calc R 1 . . H
  C17B 0.5046(2) 0.40571(13) 0.5572(2) 0.0424(8) Uani d . 1 . . C
  H29B 0.5324 0.4415 0.5587 0.051 Uiso calc R 1 . . H
  C18B 0.4305(2) 0.39830(13) 0.4892(2) 0.0406(8) Uani d . 1 . . C
  H30B 0.4085 0.4288 0.4444 0.049 Uiso calc R 1 . . H
  C19B 0.38929(18) 0.34512(12) 0.4882(2) 0.0349(7) Uani d . 1 . . C
  H31B 0.3395 0.3400 0.4423 0.042 Uiso calc R 1 . . H
  C20B 0.12090(17) 0.00511(12) 0.9621(2) 0.0347(7) Uani d . 1 . . C
  H32B 0.0828 0.0363 0.9680 0.042 Uiso calc R 1 . . H
  H33B 0.1632 0.0051 1.0248 0.042 Uiso calc R 1 . . H
  C21B 0.07784(16) -0.05376(11) 0.95276(19) 0.0246(6) Uani d . 1 . . C
  C22B 0.00526(16) -0.06144(12) 0.88114(19) 0.0282(7) Uani d . 1 . . C
  H34B -0.0167 -0.0299 0.8386 0.034 Uiso calc R 1 . . H
  C23B -0.03493(18) -0.11533(13) 0.8722(2) 0.0349(7) Uani d . 1 . . C
  H35B -0.0834 -0.1199 0.8234 0.042 Uiso calc R 1 . . H
  C24B -0.00373(18) -0.16211(13) 0.9349(2) 0.0378(8) Uani d . 1 . . C
  H36B -0.0312 -0.1983 0.9289 0.045 Uiso calc R 1 . . H
  C25B 0.06828(19) -0.15542(12) 1.0066(2) 0.0398(8) Uani d . 1 . . C
  H37B 0.0899 -0.1871 1.0488 0.048 Uiso calc R 1 . . H
  C26B 0.10844(17) -0.10137(12) 1.0157(2) 0.0319(7) Uani d . 1 . . C
  H38B 0.1567 -0.0969 1.0649 0.038 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 0.0285(11) 0.0324(11) 0.0302(10) -0.0029(8) 0.0122(9) -0.0012(8)
  O2A 0.0271(11) 0.0247(12) 0.0526(12) 0.0022(8) 0.0139(9) 0.0049(9)
  O3A 0.0286(11) 0.0313(11) 0.0334(11) -0.0064(8) 0.0148(9) -0.0012(8)
  O4A 0.0293(11) 0.0213(11) 0.0491(12) 0.0018(8) 0.0122(9) 0.0052(8)
  N1A 0.0352(14) 0.0222(14) 0.0464(15) -0.0054(10) 0.0250(12) -0.0025(10)
  N2A 0.0318(14) 0.0212(13) 0.0363(13) -0.0021(10) 0.0190(11) -0.0010(9)
  C1A 0.0399(18) 0.0329(18) 0.0324(16) 0.0089(13) 0.0191(14) 0.0021(12)
  C2A 0.0321(17) 0.0367(19) 0.0385(17) 0.0071(13) 0.0212(14) 0.0076(13)
  C3A 0.0354(18) 0.0326(18) 0.0473(18) -0.0045(14) 0.0162(15) 0.0036(13)
  C4A 0.0303(17) 0.0294(17) 0.0479(18) -0.0035(13) 0.0198(14) -0.0023(13)
  C5A 0.0383(18) 0.0226(17) 0.0506(18) -0.0056(13) 0.0231(15) 0.0026(13)
  C6A 0.0298(17) 0.0273(17) 0.0496(18) -0.0045(12) 0.0170(14) -0.0062(13)
  C7A 0.0401(18) 0.0312(18) 0.0323(16) 0.0102(13) 0.0164(14) 0.0029(12)
  C8A 0.0313(17) 0.0324(18) 0.0468(18) 0.0117(13) 0.0225(14) 0.0106(13)
  C9A 0.0328(18) 0.0301(18) 0.0449(18) -0.0037(13) 0.0159(14) 0.0031(13)
  C10A 0.0304(16) 0.0252(17) 0.0395(16) -0.0033(12) 0.0167(13) 0.0004(12)
  C11A 0.0294(16) 0.0267(17) 0.0374(16) -0.0019(12) 0.0112(13) 0.0051(12)
  C12A 0.0325(17) 0.0236(16) 0.0421(17) -0.0025(12) 0.0139(14) -0.0037(12)
  C13A 0.043(2) 0.0356(19) 0.0456(18) -0.0100(14) 0.0264(16) -0.0092(14)
  C14A 0.0305(17) 0.0246(16) 0.0310(16) -0.0029(12) 0.0195(14) -0.0059(12)
  C15A 0.0399(19) 0.0278(17) 0.0316(16) 0.0049(13) 0.0139(14) -0.0012(12)
  C16A 0.0240(17) 0.044(2) 0.0491(19) -0.0028(14) 0.0153(15) -0.0161(15)
  C17A 0.047(2) 0.0290(19) 0.067(2) -0.0105(15) 0.0359(19) -0.0140(16)
  C18A 0.063(2) 0.0252(18) 0.049(2) 0.0051(15) 0.0361(19) 0.0072(13)
  C19A 0.0368(18) 0.0402(19) 0.0289(16) 0.0055(14) 0.0142(14) 0.0006(13)
  C20A 0.0422(19) 0.0288(17) 0.0356(16) -0.0120(13) 0.0196(14) -0.0072(12)
  C21A 0.0289(17) 0.0250(16) 0.0289(15) -0.0023(12) 0.0163(13) -0.0046(12)
  C22A 0.0330(18) 0.0321(18) 0.0346(16) 0.0045(13) 0.0151(14) -0.0004(12)
  C23A 0.0290(18) 0.045(2) 0.0471(19) -0.0066(15) 0.0124(15) -0.0198(16)
  C24A 0.048(2) 0.0286(19) 0.061(2) -0.0146(15) 0.0380(18) -0.0133(15)
  C37A 0.060(2) 0.0311(19) 0.0451(19) -0.0014(15) 0.0304(18) 0.0056(14)
  C26A 0.0328(17) 0.0338(18) 0.0310(16) -0.0025(13) 0.0124(13) -0.0011(13)
  O1B 0.0265(11) 0.0350(12) 0.0375(11) 0.0094(8) 0.0161(9) 0.0110(8)
  O2B 0.0299(11) 0.0190(11) 0.0568(13) -0.0029(8) 0.0167(10) 0.0003(9)
  O3B 0.0292(11) 0.0397(12) 0.0383(11) 0.0117(9) 0.0182(9) 0.0107(9)
  O4B 0.0286(11) 0.0245(12) 0.0562(13) -0.0006(9) 0.0193(10) -0.0002(9)
  N1B 0.0271(13) 0.0232(13) 0.0342(13) -0.0017(10) 0.0166(11) -0.0033(9)
  N2B 0.0266(13) 0.0236(14) 0.0408(14) -0.0056(10) 0.0207(11) -0.0035(10)
  C1B 0.0336(17) 0.0276(17) 0.0333(16) 0.0063(12) 0.0153(14) 0.0021(12)
  C2B 0.0302(17) 0.0300(18) 0.0396(17) 0.0046(13) 0.0154(14) 0.0013(12)
  C3B 0.0311(17) 0.0282(18) 0.0404(17) -0.0057(13) 0.0155(14) -0.0024(13)
  C4B 0.0277(16) 0.0266(17) 0.0383(16) -0.0030(12) 0.0141(13) -0.0037(12)
  C5B 0.0304(16) 0.0246(16) 0.0305(15) 0.0010(12) 0.0100(13) 0.0036(11)
  C6B 0.0252(15) 0.0238(16) 0.0382(16) 0.0017(11) 0.0121(13) 0.0021(12)
  C7B 0.0280(16) 0.0291(17) 0.0330(15) 0.0080(12) 0.0145(13) 0.0028(12)
  C8B 0.0258(16) 0.0319(18) 0.0402(17) 0.0039(13) 0.0138(13) -0.0010(13)
  C9B 0.0351(17) 0.0261(18) 0.0481(18) -0.0041(13) 0.0215(14) -0.0019(13)
  C10B 0.0337(17) 0.0238(17) 0.0468(18) -0.0052(13) 0.0202(15) -0.0020(12)
  C11B 0.0277(16) 0.0262(17) 0.0396(17) -0.0019(12) 0.0145(13) 0.0012(12)
  C12B 0.0202(15) 0.0258(16) 0.0370(16) 0.0013(11) 0.0102(12) 0.0004(12)
  C13B 0.0369(18) 0.0302(17) 0.0354(16) -0.0074(13) 0.0174(14) -0.0089(12)
  C14B 0.0297(17) 0.0269(17) 0.0280(15) -0.0013(12) 0.0188(13) -0.0054(12)
  C15B 0.0336(18) 0.0306(18) 0.0303(16) 0.0012(13) 0.0086(14) -0.0031(12)
  C16B 0.0277(18) 0.044(2) 0.0451(18) -0.0074(14) 0.0132(14) -0.0163(15)
  C17B 0.054(2) 0.0301(19) 0.055(2) -0.0169(15) 0.0370(19) -0.0135(15)
  C18B 0.059(2) 0.0320(19) 0.0358(18) 0.0064(16) 0.0223(17) 0.0065(13)
  C19B 0.0353(18) 0.0361(19) 0.0340(16) -0.0005(14) 0.0097(14) -0.0038(13)
  C20B 0.0382(18) 0.0317(18) 0.0400(17) -0.0079(13) 0.0208(15) -0.0083(13)
  C21B 0.0246(16) 0.0254(16) 0.0290(15) -0.0045(12) 0.0168(13) -0.0045(12)
  C22B 0.0294(17) 0.0294(17) 0.0293(15) 0.0024(13) 0.0141(13) -0.0003(12)
  C23B 0.0342(19) 0.037(2) 0.0357(17) -0.0058(14) 0.0129(14) -0.0139(14)
  C24B 0.042(2) 0.0283(18) 0.0500(19) -0.0122(14) 0.0250(16) -0.0100(14)
  C25B 0.053(2) 0.0278(18) 0.0450(19) 0.0034(15) 0.0247(17) 0.0093(13)
  C26B 0.0304(17) 0.0377(19) 0.0290(16) -0.0008(13) 0.0094(13) 0.0007(13)
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 . 1.419(3) no
  O1A C12A . 1.420(3) no
  O2A C2A . 1.416(3) no
  O2A C3A . 1.422(3) no
  O3A C6A . 1.416(3) no
  O3A C7A . 1.420(3) no
  O4A C8A . 1.412(3) no
  O4A C9A . 1.416(3) no
  N1A C4A . 1.467(3) no
  N1A C13A . 1.474(3) no
  N1A C5A . 1.474(3) no
  N2A C11A . 1.465(3) no
  N2A C10A . 1.469(3) no
  N2A C20A . 1.475(3) no
  C1A C2A . 1.496(4) no
  C1A H1A . 0.9700 no
  C1A H2A . 0.9700 no
  C2A H3A . 0.9700 no
  C2A H4A . 0.9700 no
  C3A C4A . 1.506(4) no
  C3A H5A . 0.9700 no
  C3A H6A . 0.9700 no
  C4A H7A . 0.9700 no
  C4A H8A . 0.9700 no
  C5A C6A . 1.499(4) no
  C5A H9A . 0.9700 no
  C5A H10A . 0.9700 no
  C6A H11A . 0.9700 no
  C6A H12A . 0.9700 no
  C7A C8A . 1.493(4) no
  C7A H13A . 0.9700 no
  C7A H14A . 0.9700 no
  C8A H15A . 0.9700 no
  C8A H16A . 0.9700 no
  C9A C10A . 1.506(4) no
  C9A H17A . 0.9700 no
  C9A H18A . 0.9700 no
  C10A H19A . 0.9700 no
  C10A H20A . 0.9700 no
  C11A C12A . 1.501(3) no
  C11A H21A . 0.9700 no
  C11A H22A . 0.9700 no
  C12A H23A . 0.9700 no
  C12A H24A . 0.9700 no
  C13A C14A . 1.501(4) no
  C13A H25A . 0.9700 no
  C13A H26A . 0.9700 no
  C14A C15A . 1.386(4) no
  C14A C19A . 1.387(4) no
  C15A C16A . 1.383(4) no
  C15A H27A . 0.9300 no
  C16A C17A . 1.366(4) no
  C16A H28A . 0.9300 no
  C17A C18A . 1.376(4) no
  C17A H29A . 0.9300 no
  C18A C19A . 1.379(4) no
  C18A H30A . 0.9300 no
  C19A H31A . 0.9300 no
  C20A C21A . 1.506(3) no
  C20A H32A . 0.9700 no
  C20A H33A . 0.9700 no
  C21A C26A . 1.380(4) no
  C21A C22A . 1.383(4) no
  C22A C23A . 1.381(4) no
  C22A H34A . 0.9300 no
  C23A C24A . 1.365(4) no
  C23A H35A . 0.9300 no
  C24A C37A . 1.374(4) no
  C24A H36A . 0.9300 no
  C37A C26A . 1.384(4) no
  C37A H37A . 0.9300 no
  C26A H38A . 0.9300 no
  O1B C1B . 1.422(3) no
  O1B C12B . 1.422(3) no
  O2B C2B . 1.417(3) no
  O2B C3B . 1.421(3) no
  O3B C7B . 1.420(3) no
  O3B C6B . 1.424(3) no
  O4B C8B . 1.410(3) no
  O4B C9B . 1.424(3) no
  N1B C4B . 1.467(3) no
  N1B C5B . 1.471(3) no
  N1B C13B . 1.471(3) no
  N2B C10B . 1.463(3) no
  N2B C20B . 1.474(3) no
  N2B C11B . 1.475(3) no
  C1B C2B . 1.501(4) no
  C1B H1B . 0.9700 no
  C1B H2B . 0.9700 no
  C2B H3B . 0.9700 no
  C2B H4B . 0.9700 no
  C3B C4B . 1.505(4) no
  C3B H5B . 0.9700 no
  C3B H6B . 0.9700 no
  C4B H7B . 0.9700 no
  C4B H8B . 0.9700 no
  C5B C6B . 1.509(3) no
  C5B H9B . 0.9700 no
  C5B H10B . 0.9700 no
  C6B H11B . 0.9700 no
  C6B H12B . 0.9700 no
  C7B C8B . 1.494(4) no
  C7B H13B . 0.9700 no
  C7B H14B . 0.9700 no
  C8B H15B . 0.9700 no
  C8B H16B . 0.9700 no
  C9B C10B . 1.500(4) no
  C9B H17B . 0.9700 no
  C9B H18B . 0.9700 no
  C10B H19B . 0.9700 no
  C10B H20B . 0.9700 no
  C11B C12B . 1.504(3) no
  C11B H21B . 0.9700 no
  C11B H22B . 0.9700 no
  C12B H23B . 0.9700 no
  C12B H24B . 0.9700 no
  C13B C14B . 1.508(4) no
  C13B H25B . 0.9700 no
  C13B H26B . 0.9700 no
  C14B C19B . 1.385(4) no
  C14B C15B . 1.386(4) no
  C15B C16B . 1.379(4) no
  C15B H27B . 0.9300 no
  C16B C17B . 1.366(4) no
  C16B H28B . 0.9300 no
  C17B C18B . 1.381(4) no
  C17B H29B . 0.9300 no
  C18B C19B . 1.383(4) no
  C18B H30B . 0.9300 no
  C19B H31B . 0.9300 no
  C20B C21B . 1.502(4) no
  C20B H32B . 0.9700 no
  C20B H33B . 0.9700 no
  C21B C22B . 1.385(4) no
  C21B C26B . 1.386(4) no
  C22B C23B . 1.381(4) no
  C22B H34B . 0.9300 no
  C23B C24B . 1.372(4) no
  C23B H35B . 0.9300 no
  C24B C25B . 1.377(4) no
  C24B H36B . 0.9300 no
  C25B C26B . 1.384(4) no
  C25B H37B . 0.9300 no
  C26B H38B . 0.9300 no