#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/50/2225075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225075
loop_
_publ_author_name
'Budka, Jan'
'Eigner, Václav'
'Holakovský, Roman'
'Kovaříček, Petr'
'Loužilová, Tereza'
_publ_section_title
;
 25,26,27,28-Tetrapropoxycalix[4]arene-5,17-dicarbonitrile
;
_journal_coeditor_code           OM2307
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o419
_journal_page_last               o420
_journal_paper_doi               10.1107/S1600536810002242
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C42 H46 N2 O4'
_chemical_formula_moiety         'C42 H46 N2 O4'
_chemical_formula_sum            'C42 H46 N2 O4'
_chemical_formula_weight         642.84
_chemical_name_systematic
;
25,26,27,28-Tetrapropoxycalix[4]arene-5,17-dicarbonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.987(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.398(4)
_cell_length_b                   10.6491(12)
_cell_length_c                   34.391(2)
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    150
_cell_measurement_theta_max      78
_cell_measurement_theta_min      4
_cell_volume                     7087.0(17)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1917
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            44656
_diffrn_reflns_theta_full        69.433
_diffrn_reflns_theta_max         78.014
_diffrn_reflns_theta_min         4.347
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.0244808
_refine_ls_shift/su_mean         7.8232179
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)²]²
 Ai are:
 20.7 2.42 17.0 5.57
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0893
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                7906
_reflns_number_total             14658
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2307.cif
_cod_data_source_block           I
_cod_original_cell_volume        7086.9(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225075
_cod_database_fobs_code          2225075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.16556(18) 0.4376(3) 0.23298(9) 0.0275 Uani 1.0000 . .
C C2 -0.18252(17) 0.3717(3) 0.27001(9) 0.0311 Uani 1.0000 . .
C C3 -0.12130(17) 0.3503(3) 0.29917(8) 0.0271 Uani 1.0000 . .
C C4 -0.10537(18) 0.2313(3) 0.31249(9) 0.0304 Uani 1.0000 . .
C C5 -0.04849(19) 0.2113(3) 0.33919(9) 0.0311 Uani 1.0000 . .
C C6 -0.00659(19) 0.3116(3) 0.35112(9) 0.0321 Uani 1.0000 . .
C C7 -0.02107(18) 0.4323(3) 0.33784(8) 0.0309 Uani 1.0000 . .
C C8 0.02424(18) 0.5405(3) 0.35143(9) 0.0317 Uani 1.0000 . .
C C9 0.05738(17) 0.6155(3) 0.32052(9) 0.0290 Uani 1.0000 . .
C C10 0.0464(2) 0.7449(4) 0.31806(10) 0.0384 Uani 1.0000 . .
C C11 0.0760(2) 0.8175(4) 0.28992(11) 0.0431 Uani 1.0000 . .
C C12 0.1154(2) 0.7594(4) 0.26308(11) 0.0408 Uani 1.0000 . .
C C13 0.12687(18) 0.6316(3) 0.26431(9) 0.0304 Uani 1.0000 . .
C C14 0.16828(19) 0.5669(3) 0.23429(10) 0.0342 Uani 1.0000 . .
C C15 0.13041(18) 0.4641(3) 0.21166(9) 0.0291 Uani 1.0000 . .
C C16 0.15761(19) 0.3438(3) 0.21164(9) 0.0329 Uani 1.0000 . .
C C17 0.12149(19) 0.2453(3) 0.19366(9) 0.0329 Uani 1.0000 . .
C C18 0.05767(18) 0.2655(3) 0.17417(9) 0.0315 Uani 1.0000 . .
C C19 0.02885(18) 0.3857(3) 0.17266(8) 0.0289 Uani 1.0000 . .
C C20 -0.04104(18) 0.4070(3) 0.15165(8) 0.0321 Uani 1.0000 . .
C C21 -0.09681(17) 0.4562(3) 0.17646(8) 0.0274 Uani 1.0000 . .
C C22 -0.12971(19) 0.5685(3) 0.16751(9) 0.0331 Uani 1.0000 . .
C C23 -0.18030(19) 0.6160(3) 0.18957(10) 0.0345 Uani 1.0000 . .
C C24 -0.19669(19) 0.5492(3) 0.22246(9) 0.0324 Uani 1.0000 . .
C C25 -0.07966(18) 0.4501(3) 0.31274(8) 0.0286 Uani 1.0000 . .
C C26 0.09994(18) 0.5601(3) 0.29420(9) 0.0270 Uani 1.0000 . .
C C27 0.06721(18) 0.4841(3) 0.19084(9) 0.0298 Uani 1.0000 . .
C C28 -0.11674(17) 0.3890(3) 0.20906(9) 0.0269 Uani 1.0000 . .
C C29 -0.0336(2) 0.0874(4) 0.35388(10) 0.0401 Uani 1.0000 . .
N N30 -0.0225(2) -0.0119(3) 0.36587(10) 0.0520 Uani 1.0000 . .
C C31 0.1504(2) 0.1185(4) 0.19617(10) 0.0398 Uani 1.0000 . .
N N32 0.17173(19) 0.0195(4) 0.19923(11) 0.0533 Uani 1.0000 . .
O O33 -0.09751(12) 0.5706(2) 0.30097(6) 0.0307 Uani 1.0000 . .
C C34 -0.1406(2) 0.6342(4) 0.32702(10) 0.0389 Uani 1.0000 . .
C C35 -0.1527(2) 0.7663(4) 0.31376(11) 0.0447 Uani 1.0000 . .
C C36 -0.1926(3) 0.8391(4) 0.34246(13) 0.0589 Uani 1.0000 . .
O O37 0.11401(12) 0.4343(2) 0.29594(6) 0.0318 Uani 1.0000 . .
C C38 0.1672(2) 0.3982(4) 0.32532(10) 0.0408 Uani 1.0000 . .
C C39 0.1975(2) 0.2771(4) 0.31373(12) 0.0498 Uani 1.0000 . .
C C40 0.1457(3) 0.1729(4) 0.30550(13) 0.0569 Uani 1.0000 . .
O O41 0.03734(12) 0.6013(2) 0.18968(6) 0.0317 Uani 1.0000 . .
C C42 0.0610(2) 0.6836(3) 0.15999(10) 0.0393 Uani 1.0000 . .
C C43 0.0217(2) 0.8039(3) 0.16186(10) 0.0381 Uani 1.0000 . .
C C44 0.0428(2) 0.8993(4) 0.13194(10) 0.0423 Uani 1.0000 . .
C C49 0.17093(19) 0.5917(3) 0.43020(9) 0.0317 Uani 1.0000 . .
C C50 0.10659(19) 0.6705(3) 0.43161(9) 0.0349 Uani 1.0000 . .
C C51 0.10631(18) 0.7754(3) 0.46104(9) 0.0307 Uani 1.0000 . .
C C52 0.08556(18) 0.8947(4) 0.44904(10) 0.0349 Uani 1.0000 . .
C C53 0.08259(18) 0.9916(3) 0.47558(10) 0.0325 Uani 1.0000 . .
C C54 0.09891(19) 0.9688(3) 0.51519(10) 0.0331 Uani 1.0000 . .
C C55 0.12074(18) 0.8517(3) 0.52829(9) 0.0306 Uani 1.0000 . .
C C56 0.13606(19) 0.8299(4) 0.57130(9) 0.0355 Uani 1.0000 . .
C C57 0.20346(18) 0.7647(3) 0.58309(8) 0.0283 Uani 1.0000 . .
C C58 0.20567(19) 0.6579(3) 0.60630(9) 0.0330 Uani 1.0000 . .
C C59 0.2675(2) 0.5972(3) 0.61645(9) 0.0346 Uani 1.0000 . .
C C60 0.32872(19) 0.6413(3) 0.60260(9) 0.0319 Uani 1.0000 . .
C C61 0.32819(17) 0.7484(3) 0.57941(8) 0.0270 Uani 1.0000 . .
C C62 0.39482(17) 0.7946(3) 0.56404(9) 0.0298 Uani 1.0000 . .
C C63 0.39364(17) 0.8188(3) 0.52035(9) 0.0284 Uani 1.0000 . .
C C64 0.41060(18) 0.9367(3) 0.50711(9) 0.0320 Uani 1.0000 . .
C C65 0.41053(18) 0.9598(3) 0.46702(9) 0.0324 Uani 1.0000 . .
C C66 0.39656(18) 0.8650(4) 0.44069(9) 0.0343 Uani 1.0000 . .
C C67 0.37943(17) 0.7453(3) 0.45318(9) 0.0310 Uani 1.0000 . .
C C68 0.3638(2) 0.6409(4) 0.42359(10) 0.0391 Uani 1.0000 . .
C C69 0.2944(2) 0.5771(3) 0.42600(9) 0.0327 Uani 1.0000 . .
C C70 0.2899(2) 0.4486(4) 0.42981(10) 0.0413 Uani 1.0000 . .
C C71 0.2271(2) 0.3895(4) 0.43268(10) 0.0437 Uani 1.0000 . .
C C72 0.1679(2) 0.4625(3) 0.43377(9) 0.0393 Uani 1.0000 . .
C C73 0.12332(17) 0.7547(3) 0.50084(9) 0.0276 Uani 1.0000 . .
C C74 0.26602(17) 0.8110(3) 0.57113(8) 0.0249 Uani 1.0000 . .
C C75 0.37822(18) 0.7248(3) 0.49324(9) 0.0306 Uani 1.0000 . .
C C76 0.23460(19) 0.6481(3) 0.42400(8) 0.0286 Uani 1.0000 . .
C C77 0.0631(2) 1.1155(4) 0.46194(11) 0.0386 Uani 1.0000 . .
N N78 0.04860(18) 1.2140(3) 0.45042(10) 0.0490 Uani 1.0000 . .
C C79 0.4238(2) 1.0858(4) 0.45415(10) 0.0397 Uani 1.0000 . .
N N80 0.43288(19) 1.1876(4) 0.44481(10) 0.0534 Uani 1.0000 . .
O O81 0.14712(12) 0.6391(2) 0.51289(6) 0.0324 Uani 1.0000 . .
C C82 0.0958(2) 0.5522(3) 0.52443(11) 0.0370 Uani 1.0000 . .
C C83 0.1314(2) 0.4333(4) 0.53708(11) 0.0415 Uani 1.0000 . .
C C84 0.0813(2) 0.3380(4) 0.55222(12) 0.0476 Uani 1.0000 . .
O O85 0.26478(12) 0.9211(2) 0.54991(6) 0.0280 Uani 1.0000 . .
C C86 0.2820(3) 1.0317(4) 0.57184(12) 0.0621 Uani 1.0000 . .
C C87 0.2569(3) 1.1425(4) 0.55306(12) 0.0538 Uani 1.0000 . .
C C88 0.2576(2) 1.1503(4) 0.50982(12) 0.0531 Uani 1.0000 . .
O O89 0.35794(12) 0.6090(2) 0.50624(6) 0.0325 Uani 1.0000 . .
C C90 0.4122(2) 0.5221(4) 0.51573(11) 0.0388 Uani 1.0000 . .
C C91 0.3820(2) 0.4065(4) 0.53278(12) 0.0440 Uani 1.0000 . .
C C92 0.4371(2) 0.3138(4) 0.54757(14) 0.0558 Uani 1.0000 . .
O O100 -0.08424(14) 0.2768(2) 0.21819(7) 0.0406 Uani 1.0000 . .
C C101 -0.1158(5) 0.1686(8) 0.2079(2) 0.0378 Uani 0.7000 1 1
C C102 -0.0723(4) 0.0606(6) 0.2238(2) 0.0466 Uani 0.7000 1 1
C C103 -0.1108(4) -0.0648(6) 0.2199(2) 0.0561 Uani 0.7000 1 1
C C201 -0.1361(12) 0.166(2) 0.1935(6) 0.0459 Uani 0.3000 1 2
C C202 -0.0973(7) 0.0466(11) 0.1968(4) 0.0362 Uani 0.3000 1 2
C C203 -0.0836(9) -0.0023(15) 0.2385(5) 0.0506 Uani 0.3000 1 2
O O110 0.23755(13) 0.7757(2) 0.41760(6) 0.0315 Uani 1.0000 . .
C C111 0.2177(8) 0.813(2) 0.3791(6) 0.0365 Uani 0.6000 2 1
C C112 0.2513(6) 0.9416(12) 0.3704(3) 0.0536 Uani 0.6000 2 1
C C113 0.2363(9) 1.0425(14) 0.4005(3) 0.0650 Uani 0.6000 2 1
C C211 0.2384(13) 0.805(4) 0.3753(9) 0.0373 Uani 0.4000 2 2
C C212 0.2127(9) 0.9321(18) 0.3702(5) 0.0555 Uani 0.4000 2 2
C C213 0.2559(14) 1.022(2) 0.3899(5) 0.0709 Uani 0.4000 2 2
H H81 -0.0036 0.5967 0.3650 0.0408 Uiso 1.0000 . .
H H82 0.0602 0.5085 0.3688 0.0408 Uiso 1.0000 . .
H H341 -0.1187 0.6341 0.3526 0.0554 Uiso 1.0000 . .
H H342 -0.1839 0.5927 0.3272 0.0554 Uiso 1.0000 . .
H H352 -0.1092 0.8059 0.3119 0.0589 Uiso 1.0000 . .
H H351 -0.1773 0.7664 0.2889 0.0589 Uiso 1.0000 . .
H H363 -0.1996 0.9233 0.3340 0.0756 Uiso 1.0000 . .
H H361 -0.1679 0.8386 0.3673 0.0756 Uiso 1.0000 . .
H H362 -0.2360 0.7991 0.3443 0.0756 Uiso 1.0000 . .
H H22 -0.2146 0.4233 0.2823 0.0406 Uiso 1.0000 . .
H H21 -0.2033 0.2930 0.2635 0.0406 Uiso 1.0000 . .
H H241 -0.2301 0.5827 0.2385 0.0429 Uiso 1.0000 . .
H H231 -0.2031 0.6925 0.1825 0.0438 Uiso 1.0000 . .
H H221 -0.1176 0.6135 0.1451 0.0413 Uiso 1.0000 . .
H H201 -0.0352 0.4661 0.1314 0.0363 Uiso 1.0000 . .
H H202 -0.0565 0.3294 0.1406 0.0363 Uiso 1.0000 . .
H H421 0.1089 0.6999 0.1654 0.0511 Uiso 1.0000 . .
H H422 0.0538 0.6465 0.1349 0.0511 Uiso 1.0000 . .
H H432 0.0292 0.8388 0.1872 0.0490 Uiso 1.0000 . .
H H431 -0.0259 0.7853 0.1569 0.0490 Uiso 1.0000 . .
H H443 0.0164 0.9740 0.1337 0.0561 Uiso 1.0000 . .
H H442 0.0904 0.9183 0.1369 0.0561 Uiso 1.0000 . .
H H441 0.0352 0.8648 0.1065 0.0561 Uiso 1.0000 . .
H H142 0.2082 0.5312 0.2475 0.0458 Uiso 1.0000 . .
H H141 0.1819 0.6282 0.2163 0.0458 Uiso 1.0000 . .
H H121 0.1354 0.8083 0.2437 0.0501 Uiso 1.0000 . .
H H111 0.0692 0.9059 0.2892 0.0591 Uiso 1.0000 . .
H H101 0.0178 0.7839 0.3359 0.0467 Uiso 1.0000 . .
H H161 0.2019 0.3283 0.2243 0.0451 Uiso 1.0000 . .
H H181 0.0340 0.1971 0.1615 0.0396 Uiso 1.0000 . .
H H41 -0.1331 0.1621 0.3036 0.0401 Uiso 1.0000 . .
H H61 0.0324 0.2973 0.3688 0.0413 Uiso 1.0000 . .
H H381 0.1473 0.3883 0.3496 0.0502 Uiso 1.0000 . .
H H382 0.2018 0.4614 0.3276 0.0502 Uiso 1.0000 . .
H H391 0.2294 0.2501 0.3343 0.0678 Uiso 1.0000 . .
H H392 0.2213 0.2913 0.2909 0.0678 Uiso 1.0000 . .
H H403 0.1689 0.0988 0.2982 0.0689 Uiso 1.0000 . .
H H402 0.1218 0.1568 0.3281 0.0689 Uiso 1.0000 . .
H H401 0.1137 0.1980 0.2848 0.0689 Uiso 1.0000 . .
H H721 0.1246 0.4238 0.4370 0.0534 Uiso 1.0000 . .
H H711 0.2245 0.3006 0.4341 0.0560 Uiso 1.0000 . .
H H701 0.3309 0.3997 0.4301 0.0533 Uiso 1.0000 . .
H H681 0.3991 0.5792 0.4273 0.0468 Uiso 1.0000 . .
H H682 0.3651 0.6763 0.3983 0.0468 Uiso 1.0000 . .
H H901 0.4445 0.5586 0.5345 0.0515 Uiso 1.0000 . .
H H902 0.4350 0.5012 0.4930 0.0515 Uiso 1.0000 . .
H H912 0.3549 0.4302 0.5535 0.0580 Uiso 1.0000 . .
H H911 0.3535 0.3665 0.5129 0.0580 Uiso 1.0000 . .
H H921 0.4161 0.2415 0.5579 0.0754 Uiso 1.0000 . .
H H922 0.4657 0.3533 0.5675 0.0754 Uiso 1.0000 . .
H H923 0.4643 0.2895 0.5269 0.0754 Uiso 1.0000 . .
H H641 0.4210 1.0028 0.5251 0.0421 Uiso 1.0000 . .
H H661 0.3985 0.8809 0.4136 0.0468 Uiso 1.0000 . .
H H622 0.4071 0.8709 0.5771 0.0367 Uiso 1.0000 . .
H H621 0.4293 0.7332 0.5703 0.0367 Uiso 1.0000 . .
H H862 0.2619 1.0248 0.5962 0.0896 Uiso 1.0000 . .
H H861 0.3308 1.0365 0.5761 0.0896 Uiso 1.0000 . .
H H871 0.2852 1.2093 0.5633 0.0684 Uiso 1.0000 . .
H H872 0.2108 1.1554 0.5598 0.0684 Uiso 1.0000 . .
H H882 0.2405 1.2296 0.5009 0.0667 Uiso 1.0000 . .
H H883 0.3034 1.1394 0.5022 0.0667 Uiso 1.0000 . .
H H881 0.2289 1.0855 0.4987 0.0667 Uiso 1.0000 . .
H H581 0.1635 0.6261 0.6148 0.0415 Uiso 1.0000 . .
H H591 0.2680 0.5256 0.6329 0.0437 Uiso 1.0000 . .
H H601 0.3710 0.5986 0.6089 0.0410 Uiso 1.0000 . .
H H562 0.1356 0.9092 0.5840 0.0431 Uiso 1.0000 . .
H H561 0.1000 0.7789 0.5800 0.0431 Uiso 1.0000 . .
H H822 0.0723 0.5860 0.5454 0.0484 Uiso 1.0000 . .
H H821 0.0636 0.5358 0.5030 0.0484 Uiso 1.0000 . .
H H832 0.1658 0.4522 0.5573 0.0553 Uiso 1.0000 . .
H H831 0.1526 0.3982 0.5155 0.0553 Uiso 1.0000 . .
H H842 0.1051 0.2633 0.5601 0.0616 Uiso 1.0000 . .
H H843 0.0601 0.3731 0.5738 0.0616 Uiso 1.0000 . .
H H841 0.0469 0.3190 0.5321 0.0616 Uiso 1.0000 . .
H H501 0.0703 0.6150 0.4372 0.0507 Uiso 1.0000 . .
H H502 0.0970 0.7062 0.4065 0.0507 Uiso 1.0000 . .
H H521 0.0729 0.9107 0.4223 0.0425 Uiso 1.0000 . .
H H541 0.0938 1.0348 0.5334 0.0421 Uiso 1.0000 . .
H H1011 -0.1593 0.1652 0.2190 0.0678 Uiso 0.7000 1 1
H H1012 -0.1225 0.1604 0.1804 0.0678 Uiso 0.7000 1 1
H H1022 -0.0613 0.0758 0.2508 0.0602 Uiso 0.7000 1 1
H H1021 -0.0310 0.0585 0.2105 0.0602 Uiso 0.7000 1 1
H H1031 -0.0833 -0.1325 0.2301 0.0671 Uiso 0.7000 1 1
H H1033 -0.1522 -0.0604 0.2330 0.0671 Uiso 0.7000 1 1
H H1032 -0.1219 -0.0777 0.1928 0.0671 Uiso 0.7000 1 1
H H2011 -0.1814 0.1640 0.2023 0.0699 Uiso 0.3000 1 2
H H2012 -0.1383 0.1906 0.1668 0.0699 Uiso 0.3000 1 2
H H2022 -0.1261 -0.0083 0.1811 0.0589 Uiso 0.3000 1 2
H H2021 -0.0529 0.0501 0.1868 0.0589 Uiso 0.3000 1 2
H H2033 -0.0637 -0.0835 0.2370 0.0599 Uiso 0.3000 1 2
H H2032 -0.1274 -0.0087 0.2491 0.0599 Uiso 0.3000 1 2
H H2031 -0.0542 0.0498 0.2547 0.0599 Uiso 0.3000 1 2
H H1111 0.1688 0.8206 0.3755 0.0458 Uiso 0.6000 2 1
H H1112 0.2334 0.7542 0.3610 0.0458 Uiso 0.6000 2 1
H H1122 0.3000 0.9306 0.3724 0.0800 Uiso 0.6000 2 1
H H1121 0.2370 0.9714 0.3451 0.0800 Uiso 0.6000 2 1
H H1133 0.2590 1.1191 0.3953 0.0631 Uiso 0.6000 2 1
H H1132 0.2508 1.0146 0.4261 0.0631 Uiso 0.6000 2 1
H H1131 0.1877 1.0554 0.3988 0.0631 Uiso 0.6000 2 1
H H2112 0.2829 0.7886 0.3665 0.0458 Uiso 0.4000 2 2
H H2111 0.2055 0.7504 0.3624 0.0458 Uiso 0.4000 2 2
H H2121 0.1655 0.9420 0.3754 0.0897 Uiso 0.4000 2 2
H H2122 0.2182 0.9483 0.3435 0.0897 Uiso 0.4000 2 2
H H2132 0.2398 1.1036 0.3829 0.0699 Uiso 0.4000 2 2
H H2131 0.2506 1.0083 0.4169 0.0699 Uiso 0.4000 2 2
H H2133 0.3033 1.0146 0.3850 0.0699 Uiso 0.4000 2 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C24 . . . 120.5(3) no
C2 C1 C28 . . . 121.4(3) no
C24 C1 C28 . . . 118.1(3) no
C1 C2 C3 . . . 114.9(3) no
C1 C2 H22 . . . 107.0 no
C3 C2 H22 . . . 107.5 no
C1 C2 H21 . . . 109.1 no
C3 C2 H21 . . . 108.8 no
H22 C2 H21 . . . 109.5 no
C2 C3 C4 . . . 120.4(3) no
C2 C3 C25 . . . 121.0(3) no
C4 C3 C25 . . . 118.6(3) no
C3 C4 C5 . . . 120.4(3) no
C3 C4 H41 . . . 119.9 no
C5 C4 H41 . . . 119.7 no
C4 C5 C6 . . . 119.7(3) no
C4 C5 C29 . . . 120.0(3) no
C6 C5 C29 . . . 120.3(3) no
C5 C6 C7 . . . 121.0(3) no
C5 C6 H61 . . . 119.4 no
C7 C6 H61 . . . 119.6 no
C6 C7 C8 . . . 120.5(3) no
C6 C7 C25 . . . 118.0(3) no
C8 C7 C25 . . . 121.5(3) no
C7 C8 C9 . . . 117.1(3) no
C7 C8 H81 . . . 107.3 no
C9 C8 H81 . . . 107.3 no
C7 C8 H82 . . . 107.9 no
C9 C8 H82 . . . 107.7 no
H81 C8 H82 . . . 109.5 no
C8 C9 C10 . . . 119.6(3) no
C8 C9 C26 . . . 122.2(3) no
C10 C9 C26 . . . 118.2(3) no
C9 C10 C11 . . . 121.4(3) no
C9 C10 H101 . . . 119.0 no
C11 C10 H101 . . . 119.5 no
C10 C11 C12 . . . 119.2(4) no
C10 C11 H111 . . . 120.3 no
C12 C11 H111 . . . 120.4 no
C11 C12 C13 . . . 121.1(4) no
C11 C12 H121 . . . 119.6 no
C13 C12 H121 . . . 119.3 no
C12 C13 C14 . . . 121.3(3) no
C12 C13 C26 . . . 119.2(3) no
C14 C13 C26 . . . 119.5(3) no
C13 C14 C15 . . . 114.8(3) no
C13 C14 H142 . . . 108.0 no
C15 C14 H142 . . . 108.0 no
C13 C14 H141 . . . 108.4 no
C15 C14 H141 . . . 108.1 no
H142 C14 H141 . . . 109.5 no
C14 C15 C16 . . . 120.1(3) no
C14 C15 C27 . . . 122.3(3) no
C16 C15 C27 . . . 117.6(3) no
C15 C16 C17 . . . 121.3(3) no
C15 C16 H161 . . . 119.6 no
C17 C16 H161 . . . 119.1 no
C16 C17 C18 . . . 120.5(3) no
C16 C17 C31 . . . 119.6(3) no
C18 C17 C31 . . . 119.9(3) no
C17 C18 C19 . . . 120.2(3) no
C17 C18 H181 . . . 119.4 no
C19 C18 H181 . . . 120.4 no
C18 C19 C20 . . . 120.0(3) no
C18 C19 C27 . . . 117.9(3) no
C20 C19 C27 . . . 122.1(3) no
C19 C20 C21 . . . 115.8(3) no
C19 C20 H201 . . . 107.5 no
C21 C20 H201 . . . 108.0 no
C19 C20 H202 . . . 108.0 no
C21 C20 H202 . . . 108.0 no
H201 C20 H202 . . . 109.5 no
C20 C21 C22 . . . 120.7(3) no
C20 C21 C28 . . . 121.2(3) no
C22 C21 C28 . . . 118.1(3) no
C21 C22 C23 . . . 122.1(3) no
C21 C22 H221 . . . 118.7 no
C23 C22 H221 . . . 119.2 no
C22 C23 C24 . . . 118.2(3) no
C22 C23 H231 . . . 120.7 no
C24 C23 H231 . . . 121.1 no
C23 C24 C1 . . . 122.4(3) no
C23 C24 H241 . . . 119.0 no
C1 C24 H241 . . . 118.6 no
C3 C25 C7 . . . 122.1(3) no
C3 C25 O33 . . . 118.8(3) no
C7 C25 O33 . . . 119.1(3) no
C13 C26 C9 . . . 120.7(3) no
C13 C26 O37 . . . 118.6(3) no
C9 C26 O37 . . . 120.7(3) no
C19 C27 C15 . . . 122.3(3) no
C19 C27 O41 . . . 117.0(3) no
C15 C27 O41 . . . 120.6(3) no
C21 C28 C1 . . . 121.1(3) no
C21 C28 O100 . . . 118.5(3) no
C1 C28 O100 . . . 120.4(3) no
C5 C29 N30 . . . 179.1(4) no
C17 C31 N32 . . . 177.7(4) no
C25 O33 C34 . . . 113.6(2) no
O33 C34 C35 . . . 109.9(3) no
O33 C34 H341 . . . 109.6 no
C35 C34 H341 . . . 109.6 no
O33 C34 H342 . . . 109.7 no
C35 C34 H342 . . . 108.6 no
H341 C34 H342 . . . 109.5 no
C34 C35 C36 . . . 111.2(3) no
C34 C35 H352 . . . 108.4 no
C36 C35 H352 . . . 108.2 no
C34 C35 H351 . . . 109.6 no
C36 C35 H351 . . . 109.9 no
H352 C35 H351 . . . 109.5 no
C35 C36 H363 . . . 110.7 no
C35 C36 H361 . . . 109.7 no
H363 C36 H361 . . . 109.5 no
C35 C36 H362 . . . 108.0 no
H363 C36 H362 . . . 109.5 no
H361 C36 H362 . . . 109.5 no
C26 O37 C38 . . . 114.9(3) no
O37 C38 C39 . . . 108.7(3) no
O37 C38 H381 . . . 109.3 no
C39 C38 H381 . . . 109.4 no
O37 C38 H382 . . . 109.6 no
C39 C38 H382 . . . 110.3 no
H381 C38 H382 . . . 109.5 no
C38 C39 C40 . . . 114.7(4) no
C38 C39 H391 . . . 108.2 no
C40 C39 H391 . . . 107.9 no
C38 C39 H392 . . . 107.9 no
C40 C39 H392 . . . 108.5 no
H391 C39 H392 . . . 109.5 no
C39 C40 H403 . . . 109.8 no
C39 C40 H402 . . . 109.7 no
H403 C40 H402 . . . 109.5 no
C39 C40 H401 . . . 109.0 no
H403 C40 H401 . . . 109.5 no
H402 C40 H401 . . . 109.5 no
C27 O41 C42 . . . 114.7(2) no
O41 C42 C43 . . . 107.6(3) no
O41 C42 H421 . . . 109.1 no
C43 C42 H421 . . . 109.3 no
O41 C42 H422 . . . 110.8 no
C43 C42 H422 . . . 110.6 no
H421 C42 H422 . . . 109.5 no
C42 C43 C44 . . . 112.4(3) no
C42 C43 H432 . . . 109.2 no
C44 C43 H432 . . . 109.2 no
C42 C43 H431 . . . 107.8 no
C44 C43 H431 . . . 108.6 no
H432 C43 H431 . . . 109.5 no
C43 C44 H443 . . . 110.2 no
C43 C44 H442 . . . 108.8 no
H443 C44 H442 . . . 109.5 no
C43 C44 H441 . . . 109.4 no
H443 C44 H441 . . . 109.5 no
H442 C44 H441 . . . 109.5 no
C50 C49 C72 . . . 120.7(4) no
C50 C49 C76 . . . 120.4(3) no
C72 C49 C76 . . . 118.9(3) no
C49 C50 C51 . . . 118.4(3) no
C49 C50 H501 . . . 106.7 no
C51 C50 H501 . . . 106.7 no
C49 C50 H502 . . . 107.6 no
C51 C50 H502 . . . 107.8 no
H501 C50 H502 . . . 109.5 no
C50 C51 C52 . . . 119.6(3) no
C50 C51 C73 . . . 121.8(3) no
C52 C51 C73 . . . 118.6(3) no
C51 C52 C53 . . . 120.8(3) no
C51 C52 H521 . . . 120.2 no
C53 C52 H521 . . . 119.0 no
C52 C53 C54 . . . 119.8(3) no
C52 C53 C77 . . . 119.4(3) no
C54 C53 C77 . . . 120.8(3) no
C53 C54 C55 . . . 121.1(3) no
C53 C54 H541 . . . 119.1 no
C55 C54 H541 . . . 119.8 no
C54 C55 C56 . . . 119.6(3) no
C54 C55 C73 . . . 118.0(3) no
C56 C55 C73 . . . 122.3(3) no
C55 C56 C57 . . . 116.3(3) no
C55 C56 H562 . . . 107.9 no
C57 C56 H562 . . . 108.7 no
C55 C56 H561 . . . 107.4 no
C57 C56 H561 . . . 107.1 no
H562 C56 H561 . . . 109.5 no
C56 C57 C58 . . . 121.5(3) no
C56 C57 C74 . . . 120.8(3) no
C58 C57 C74 . . . 117.7(3) no
C57 C58 C59 . . . 121.2(3) no
C57 C58 H581 . . . 118.5 no
C59 C58 H581 . . . 120.3 no
C58 C59 C60 . . . 120.1(3) no
C58 C59 H591 . . . 119.9 no
C60 C59 H591 . . . 120.1 no
C59 C60 C61 . . . 120.0(3) no
C59 C60 H601 . . . 120.2 no
C61 C60 H601 . . . 119.7 no
C60 C61 C62 . . . 119.6(3) no
C60 C61 C74 . . . 118.8(3) no
C62 C61 C74 . . . 121.5(3) no
C61 C62 C63 . . . 116.4(3) no
C61 C62 H622 . . . 107.8 no
C63 C62 H622 . . . 107.9 no
C61 C62 H621 . . . 107.6 no
C63 C62 H621 . . . 107.5 no
H622 C62 H621 . . . 109.5 no
C62 C63 C64 . . . 119.4(3) no
C62 C63 C75 . . . 121.9(3) no
C64 C63 C75 . . . 118.6(3) no
C63 C64 C65 . . . 120.0(3) no
C63 C64 H641 . . . 120.2 no
C65 C64 H641 . . . 119.8 no
C64 C65 C66 . . . 120.5(3) no
C64 C65 C79 . . . 118.6(3) no
C66 C65 C79 . . . 121.0(3) no
C65 C66 C67 . . . 120.7(3) no
C65 C66 H661 . . . 119.7 no
C67 C66 H661 . . . 119.5 no
C66 C67 C68 . . . 120.2(3) no
C66 C67 C75 . . . 117.9(3) no
C68 C67 C75 . . . 121.9(3) no
C67 C68 C69 . . . 115.3(3) no
C67 C68 H681 . . . 107.9 no
C69 C68 H681 . . . 108.4 no
C67 C68 H682 . . . 107.8 no
C69 C68 H682 . . . 107.8 no
H681 C68 H682 . . . 109.5 no
C68 C69 C70 . . . 120.8(4) no
C68 C69 C76 . . . 119.9(3) no
C70 C69 C76 . . . 119.3(4) no
C69 C70 C71 . . . 121.5(4) no
C69 C70 H701 . . . 119.1 no
C71 C70 H701 . . . 119.4 no
C70 C71 C72 . . . 118.8(4) no
C70 C71 H711 . . . 120.6 no
C72 C71 H711 . . . 120.7 no
C71 C72 C49 . . . 121.0(4) no
C71 C72 H721 . . . 120.0 no
C49 C72 H721 . . . 119.0 no
C51 C73 C55 . . . 121.6(3) no
C51 C73 O81 . . . 119.2(3) no
C55 C73 O81 . . . 119.0(3) no
C57 C74 C61 . . . 121.9(3) no
C57 C74 O85 . . . 118.1(3) no
C61 C74 O85 . . . 119.9(3) no
C67 C75 C63 . . . 122.2(3) no
C67 C75 O89 . . . 119.0(3) no
C63 C75 O89 . . . 118.8(3) no
C49 C76 C69 . . . 120.2(3) no
C49 C76 O110 . . . 119.5(3) no
C69 C76 O110 . . . 120.2(3) no
C53 C77 N78 . . . 178.4(4) no
C65 C79 N80 . . . 177.7(4) no
C73 O81 C82 . . . 116.0(3) no
O81 C82 C83 . . . 108.2(3) no
O81 C82 H822 . . . 110.2 no
C83 C82 H822 . . . 109.7 no
O81 C82 H821 . . . 109.7 no
C83 C82 H821 . . . 109.6 no
H822 C82 H821 . . . 109.5 no
C82 C83 C84 . . . 111.8(3) no
C82 C83 H832 . . . 108.7 no
C84 C83 H832 . . . 108.9 no
C82 C83 H831 . . . 108.9 no
C84 C83 H831 . . . 109.1 no
H832 C83 H831 . . . 109.5 no
C83 C84 H842 . . . 110.4 no
C83 C84 H843 . . . 109.1 no
H842 C84 H843 . . . 109.5 no
C83 C84 H841 . . . 108.9 no
H842 C84 H841 . . . 109.5 no
H843 C84 H841 . . . 109.5 no
C74 O85 C86 . . . 115.3(2) no
O85 C86 C87 . . . 112.8(4) no
O85 C86 H862 . . . 107.8 no
C87 C86 H862 . . . 108.5 no
O85 C86 H861 . . . 108.7 no
C87 C86 H861 . . . 109.5 no
H862 C86 H861 . . . 109.5 no
C86 C87 C88 . . . 118.4(4) no
C86 C87 H871 . . . 106.5 no
C88 C87 H871 . . . 106.3 no
C86 C87 H872 . . . 108.0 no
C88 C87 H872 . . . 107.9 no
H871 C87 H872 . . . 109.5 no
C87 C88 H882 . . . 110.0 no
C87 C88 H883 . . . 110.0 no
H882 C88 H883 . . . 109.5 no
C87 C88 H881 . . . 108.4 no
H882 C88 H881 . . . 109.5 no
H883 C88 H881 . . . 109.5 no
C75 O89 C90 . . . 115.7(3) no
O89 C90 C91 . . . 108.7(3) no
O89 C90 H901 . . . 109.3 no
C91 C90 H901 . . . 109.1 no
O89 C90 H902 . . . 110.0 no
C91 C90 H902 . . . 110.2 no
H901 C90 H902 . . . 109.5 no
C90 C91 C92 . . . 112.4(3) no
C90 C91 H912 . . . 109.1 no
C92 C91 H912 . . . 109.6 no
C90 C91 H911 . . . 108.2 no
C92 C91 H911 . . . 108.1 no
H912 C91 H911 . . . 109.5 no
C91 C92 H921 . . . 110.1 no
C91 C92 H922 . . . 108.4 no
H921 C92 H922 . . . 109.5 no
C91 C92 H923 . . . 109.9 no
H921 C92 H923 . . . 109.5 no
H922 C92 H923 . . . 109.5 no
C28 O100 C101 . . . 119.5(4) no
C28 O100 C201 . . . 103.7(8) no
O100 C101 C102 . . . 109.0(6) no
O100 C101 H1011 . . . 109.2 no
C102 C101 H1011 . . . 108.4 no
O100 C101 H1012 . . . 111.7 no
C102 C101 H1012 . . . 109.0 no
H1011 C101 H1012 . . . 109.5 no
C101 C102 C103 . . . 112.1(6) no
C101 C102 H1022 . . . 107.8 no
C103 C102 H1022 . . . 108.0 no
C101 C102 H1021 . . . 108.3 no
C103 C102 H1021 . . . 111.0 no
H1022 C102 H1021 . . . 109.5 no
C102 C103 H1031 . . . 111.8 no
C102 C103 H1033 . . . 109.8 no
H1031 C103 H1033 . . . 109.5 no
C102 C103 H1032 . . . 106.8 no
H1031 C103 H1032 . . . 109.5 no
H1033 C103 H1032 . . . 109.5 no
O100 C201 C202 . . . 105.8(13) no
O100 C201 H2011 . . . 112.4 no
C202 C201 H2011 . . . 115.4 no
O100 C201 H2012 . . . 106.0 no
C202 C201 H2012 . . . 107.2 no
H2011 C201 H2012 . . . 109.5 no
C201 C202 C203 . . . 114.7(13) no
C201 C202 H2022 . . . 102.2 no
C203 C202 H2022 . . . 112.2 no
C201 C202 H2021 . . . 114.0 no
C203 C202 H2021 . . . 104.5 no
H2022 C202 H2021 . . . 109.5 no
C202 C203 H2033 . . . 107.6 no
C202 C203 H2032 . . . 106.4 no
H2033 C203 H2032 . . . 109.5 no
C202 C203 H2031 . . . 114.3 no
H2033 C203 H2031 . . . 109.5 no
H2032 C203 H2031 . . . 109.5 no
C76 O110 C111 . . . 114.7(10) no
C76 O110 C211 . . . 111.5(16) no
O110 C111 C112 . . . 109.8(15) no
O110 C111 H1111 . . . 110.6 no
C112 C111 H1111 . . . 109.2 no
O110 C111 H1112 . . . 110.4 no
C112 C111 H1112 . . . 107.2 no
H1111 C111 H1112 . . . 109.5 no
C111 C112 C113 . . . 112.6(11) no
C111 C112 H1122 . . . 107.9 no
C113 C112 H1122 . . . 105.8 no
C111 C112 H1121 . . . 111.8 no
C113 C112 H1121 . . . 109.2 no
H1122 C112 H1121 . . . 109.5 no
C112 C113 H1133 . . . 111.1 no
C112 C113 H1132 . . . 110.3 no
H1133 C113 H1132 . . . 109.5 no
C112 C113 H1131 . . . 107.0 no
H1133 C113 H1131 . . . 109.5 no
H1132 C113 H1131 . . . 109.5 no
O110 C211 C212 . . . 107(2) no
O110 C211 H2112 . . . 110.1 no
C212 C211 H2112 . . . 116.6 no
O110 C211 H2111 . . . 105.8 no
C212 C211 H2111 . . . 107.7 no
H2112 C211 H2111 . . . 109.5 no
C211 C212 C213 . . . 113(2) no
C211 C212 H2121 . . . 114.2 no
C213 C212 H2121 . . . 112.5 no
C211 C212 H2122 . . . 103.0 no
C213 C212 H2122 . . . 103.9 no
H2121 C212 H2122 . . . 109.5 no
C212 C213 H2132 . . . 108.9 no
C212 C213 H2131 . . . 105.3 no
H2132 C213 H2131 . . . 109.5 no
C212 C213 H2133 . . . 114.0 no
H2132 C213 H2133 . . . 109.5 no
H2131 C213 H2133 . . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.510(4) no
C1 C24 . . 1.370(5) no
C1 C28 . . 1.397(5) no
C2 C3 . . 1.518(5) no
C2 H22 . . 0.950 no
C2 H21 . . 0.950 no
C3 C4 . . 1.375(5) no
C3 C25 . . 1.396(5) no
C4 C5 . . 1.402(5) no
C4 H41 . . 0.950 no
C5 C6 . . 1.387(5) no
C5 C29 . . 1.435(5) no
C6 C7 . . 1.386(5) no
C6 H61 . . 0.950 no
C7 C8 . . 1.504(5) no
C7 C25 . . 1.392(5) no
C8 C9 . . 1.509(5) no
C8 H81 . . 0.950 no
C8 H82 . . 0.950 no
C9 C10 . . 1.396(5) no
C9 C26 . . 1.398(5) no
C10 C11 . . 1.393(6) no
C10 H101 . . 0.950 no
C11 C12 . . 1.384(6) no
C11 H111 . . 0.950 no
C12 C13 . . 1.380(5) no
C12 H121 . . 0.950 no
C13 C14 . . 1.517(5) no
C13 C26 . . 1.408(5) no
C14 C15 . . 1.505(5) no
C14 H142 . . 0.950 no
C14 H141 . . 0.950 no
C15 C16 . . 1.385(5) no
C15 C27 . . 1.393(5) no
C16 C17 . . 1.383(5) no
C16 H161 . . 0.950 no
C17 C18 . . 1.383(5) no
C17 C31 . . 1.462(6) no
C18 C19 . . 1.397(5) no
C18 H181 . . 0.950 no
C19 C20 . . 1.508(5) no
C19 C27 . . 1.406(5) no
C20 C21 . . 1.517(5) no
C20 H201 . . 0.950 no
C20 H202 . . 0.950 no
C21 C22 . . 1.380(5) no
C21 C28 . . 1.407(4) no
C22 C23 . . 1.378(5) no
C22 H221 . . 0.950 no
C23 C24 . . 1.391(5) no
C23 H231 . . 0.950 no
C24 H241 . . 0.950 no
C25 O33 . . 1.382(4) no
C26 O37 . . 1.368(4) no
C27 O41 . . 1.375(4) no
C28 O100 . . 1.377(4) no
C29 N30 . . 1.150(5) no
C31 N32 . . 1.135(5) no
O33 C34 . . 1.437(4) no
C34 C35 . . 1.492(5) no
C34 H341 . . 0.950 no
C34 H342 . . 0.950 no
C35 C36 . . 1.509(6) no
C35 H352 . . 0.950 no
C35 H351 . . 0.950 no
C36 H363 . . 0.950 no
C36 H361 . . 0.950 no
C36 H362 . . 0.950 no
O37 C38 . . 1.445(4) no
C38 C39 . . 1.483(6) no
C38 H381 . . 0.950 no
C38 H382 . . 0.950 no
C39 C40 . . 1.510(6) no
C39 H391 . . 0.950 no
C39 H392 . . 0.950 no
C40 H403 . . 0.950 no
C40 H402 . . 0.950 no
C40 H401 . . 0.950 no
O41 C42 . . 1.445(4) no
C42 C43 . . 1.494(5) no
C42 H421 . . 0.950 no
C42 H422 . . 0.950 no
C43 C44 . . 1.522(5) no
C43 H432 . . 0.950 no
C43 H431 . . 0.950 no
C44 H443 . . 0.950 no
C44 H442 . . 0.950 no
C44 H441 . . 0.950 no
C49 C50 . . 1.508(5) no
C49 C72 . . 1.382(5) no
C49 C76 . . 1.403(5) no
C50 C51 . . 1.507(5) no
C50 H501 . . 0.950 no
C50 H502 . . 0.950 no
C51 C52 . . 1.387(5) no
C51 C73 . . 1.403(4) no
C52 C53 . . 1.381(5) no
C52 H521 . . 0.950 no
C53 C54 . . 1.398(5) no
C53 C77 . . 1.442(5) no
C54 C55 . . 1.383(5) no
C54 H541 . . 0.950 no
C55 C56 . . 1.506(4) no
C55 C73 . . 1.402(5) no
C56 C57 . . 1.511(5) no
C56 H562 . . 0.950 no
C56 H561 . . 0.950 no
C57 C58 . . 1.389(5) no
C57 C74 . . 1.398(5) no
C58 C59 . . 1.385(5) no
C58 H581 . . 0.950 no
C59 C60 . . 1.391(5) no
C59 H591 . . 0.950 no
C60 C61 . . 1.391(5) no
C60 H601 . . 0.950 no
C61 C62 . . 1.512(5) no
C61 C74 . . 1.390(5) no
C62 C63 . . 1.523(4) no
C62 H622 . . 0.950 no
C62 H621 . . 0.950 no
C63 C64 . . 1.382(5) no
C63 C75 . . 1.386(5) no
C64 C65 . . 1.401(4) no
C64 H641 . . 0.950 no
C65 C66 . . 1.371(5) no
C65 C79 . . 1.441(6) no
C66 C67 . . 1.392(5) no
C66 H661 . . 0.950 no
C67 C68 . . 1.523(5) no
C67 C75 . . 1.397(4) no
C68 C69 . . 1.517(5) no
C68 H681 . . 0.950 no
C68 H682 . . 0.950 no
C69 C70 . . 1.378(5) no
C69 C76 . . 1.382(5) no
C70 C71 . . 1.380(6) no
C70 H701 . . 0.950 no
C71 C72 . . 1.390(6) no
C71 H711 . . 0.950 no
C72 H721 . . 0.950 no
C73 O81 . . 1.369(4) no
C74 O85 . . 1.380(4) no
C75 O89 . . 1.378(4) no
C76 O110 . . 1.379(4) no
C77 N78 . . 1.149(5) no
C79 N80 . . 1.148(5) no
O81 C82 . . 1.434(4) no
C82 C83 . . 1.493(5) no
C82 H822 . . 0.950 no
C82 H821 . . 0.950 no
C83 C84 . . 1.522(6) no
C83 H832 . . 0.950 no
C83 H831 . . 0.950 no
C84 H842 . . 0.950 no
C84 H843 . . 0.950 no
C84 H841 . . 0.950 no
O85 C86 . . 1.426(5) no
C86 C87 . . 1.415(6) no
C86 H862 . . 0.950 no
C86 H861 . . 0.950 no
C87 C88 . . 1.491(6) no
C87 H871 . . 0.950 no
C87 H872 . . 0.950 no
C88 H882 . . 0.950 no
C88 H883 . . 0.950 no
C88 H881 . . 0.950 no
O89 C90 . . 1.423(4) no
C90 C91 . . 1.500(5) no
C90 H901 . . 0.950 no
C90 H902 . . 0.950 no
C91 C92 . . 1.516(6) no
C91 H912 . . 0.950 no
C91 H911 . . 0.950 no
C92 H921 . . 0.950 no
C92 H922 . . 0.950 no
C92 H923 . . 0.950 no
O100 C101 . . 1.341(8) no
O100 C201 . . 1.731(19) no
C101 C102 . . 1.506(11) no
C101 H1011 . . 0.950 no
C101 H1012 . . 0.950 no
C102 C103 . . 1.531(9) no
C102 H1022 . . 0.950 no
C102 H1021 . . 0.950 no
C103 H1031 . . 0.950 no
C103 H1033 . . 0.950 no
C103 H1032 . . 0.950 no
C201 C202 . . 1.48(3) no
C201 H2011 . . 0.950 no
C201 H2012 . . 0.950 no
C202 C203 . . 1.53(2) no
C202 H2022 . . 0.950 no
C202 H2021 . . 0.950 no
C203 H2033 . . 0.950 no
C203 H2032 . . 0.950 no
C203 H2031 . . 0.950 no
O110 C111 . . 1.41(2) no
O110 C211 . . 1.49(3) no
C111 C112 . . 1.55(3) no
C111 H1111 . . 0.950 no
C111 H1112 . . 0.950 no
C112 C113 . . 1.535(15) no
C112 H1122 . . 0.950 no
C112 H1121 . . 0.950 no
C113 H1133 . . 0.950 no
C113 H1132 . . 0.950 no
C113 H1131 . . 0.950 no
C211 C212 . . 1.45(5) no
C211 H2112 . . 0.950 no
C211 H2111 . . 0.950 no
C212 C213 . . 1.41(3) no
C212 H2121 . . 0.950 no
C212 H2122 . . 0.950 no
C213 H2132 . . 0.950 no
C213 H2131 . . 0.950 no
C213 H2133 . . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H101 N30 . . 1_565 0.95 2.55 3.392(8) 147 yes
