#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/47/2234766.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_2234766
loop_
_publ_author_name
'Gilles, Arnaud'
'Barboiu, Mihail'
'Legrand, Yves-Marie'
'van der Lee, Arie'
_publ_section_title
;
 Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium)
 chloroform disolvate
;
_journal_coeditor_code           RK2333
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m609
_journal_page_last               m610
_journal_paper_doi               10.1107/S1600536812015590
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na2 (N3)2 (C21 H34 N2 O6)2], 2C H Cl3'
_chemical_formula_moiety         'C42 H68 N10 Na2 O12, 2(C H Cl3)'
_chemical_formula_sum            'C44 H70 Cl6 N10 Na2 O12'
_chemical_formula_weight         1189.78
_chemical_name_systematic
;
Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-
benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium) chloroform disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.320(3)
_cell_angle_beta                 83.459(3)
_cell_angle_gamma                87.784(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8168(3)
_cell_length_b                   9.9342(3)
_cell_length_c                   18.5202(7)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.9879
_cell_measurement_theta_min      2.0639
_cell_volume                     1415.58(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement
'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution
'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire-3 CCD Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11317
_diffrn_reflns_theta_full        26.452
_diffrn_reflns_theta_max         29.068
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Modified Sheldrick method w=1/[σ²(F²) + (0.07P)² + 0.69P],
where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1141
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                5176
_reflns_number_total             6470
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rk2333.cif
_cod_data_source_block           I
_cod_database_code               2234766
_cod_database_fobs_code          2234766
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Cl Cl1 0.29314(7) 0.12610(6) 0.36316(4) 0.0548 Uani 1.0000
C C2 0.4561(2) 0.23861(19) 0.37104(11) 0.0356 Uani 1.0000
Cl Cl3 0.36653(10) 0.38944(6) 0.39926(4) 0.0680 Uani 1.0000
Cl Cl4 0.59472(7) 0.16173(6) 0.43316(3) 0.0512 Uani 1.0000
H H21 0.5200 0.2581 0.3235 0.0434 Uiso 1.0000
Na Na5 0.68726(8) 0.47918(6) 0.16960(4) 0.0242 Uani 1.0000
O O6 0.48814(15) 0.33622(11) -0.18581(7) 0.0285 Uani 1.0000
C C7 0.5384(2) 0.21761(16) -0.18696(10) 0.0242 Uani 1.0000
N N8 0.5406(2) 0.15234(17) -0.24686(9) 0.0374 Uani 1.0000
C C9 0.4602(3) 0.20770(19) -0.31162(11) 0.0355 Uani 1.0000
C C10 0.2949(2) 0.13728(18) -0.31851(10) 0.0313 Uani 1.0000
C C11 0.2103(2) 0.19461(19) -0.38655(10) 0.0333 Uani 1.0000
C C12 0.0434(3) 0.1250(2) -0.39224(12) 0.0389 Uani 1.0000
C C13 -0.0472(3) 0.1801(2) -0.45926(12) 0.0418 Uani 1.0000
C C14 -0.1142(3) 0.3249(2) -0.45882(13) 0.0478 Uani 1.0000
H H143 -0.1799 0.3539 -0.4990 0.0713 Uiso 1.0000
H H142 -0.0221 0.3863 -0.4614 0.0704 Uiso 1.0000
H H141 -0.1882 0.3325 -0.4137 0.0719 Uiso 1.0000
H H132 0.0331 0.1764 -0.5028 0.0512 Uiso 1.0000
H H131 -0.1463 0.1226 -0.4624 0.0506 Uiso 1.0000
H H122 -0.0352 0.1330 -0.3482 0.0473 Uiso 1.0000
H H121 0.0706 0.0298 -0.3933 0.0470 Uiso 1.0000
H H112 0.2902 0.1861 -0.4306 0.0398 Uiso 1.0000
H H111 0.1888 0.2919 -0.3852 0.0400 Uiso 1.0000
H H102 0.2142 0.1441 -0.2755 0.0370 Uiso 1.0000
H H101 0.3182 0.0418 -0.3200 0.0371 Uiso 1.0000
H H92 0.5433 0.1998 -0.3547 0.0427 Uiso 1.0000
H H91 0.4372 0.3008 -0.3078 0.0431 Uiso 1.0000
N N15 0.59760(19) 0.13769(14) -0.12871(8) 0.0269 Uani 1.0000
C C16 0.64335(19) 0.17637(15) -0.06340(9) 0.0214 Uani 1.0000
C C17 0.6957(2) 0.07199(15) -0.01212(10) 0.0249 Uani 1.0000
C C18 0.7524(2) 0.10018(15) 0.05227(9) 0.0258 Uani 1.0000
C C19 0.7575(2) 0.23293(15) 0.06711(9) 0.0218 Uani 1.0000
O O20 0.82203(15) 0.27206(11) 0.12686(6) 0.0260 Uani 1.0000
C C21 0.8591(3) 0.16670(17) 0.18375(10) 0.0334 Uani 1.0000
C C22 0.9369(3) 0.23127(19) 0.24011(11) 0.0349 Uani 1.0000
O O23 0.81354(16) 0.32292(13) 0.27110(7) 0.0309 Uani 1.0000
C C24 0.8829(3) 0.3975(2) 0.32158(10) 0.0346 Uani 1.0000
C C25 1.0045(2) 0.50500(19) 0.28352(10) 0.0335 Uani 1.0000
O O26 0.91448(15) 0.58835(12) 0.23138(7) 0.0299 Uani 1.0000
C C27 1.0246(2) 0.68301(18) 0.18535(10) 0.0306 Uani 1.0000
C C28 0.9298(2) 0.74580(16) 0.12253(10) 0.0268 Uani 1.0000
O O29 0.89393(14) 0.64030(11) 0.08208(6) 0.0247 Uani 1.0000
C C30 0.8041(2) 0.68851(15) 0.02080(9) 0.0224 Uani 1.0000
C C31 0.7725(2) 0.57005(15) -0.01825(9) 0.0220 Uani 1.0000
O O32 0.69444(14) 0.46654(10) 0.03651(6) 0.0217 Uani 1.0000
C C33 0.69806(19) 0.33699(14) 0.01680(9) 0.0193 Uani 1.0000
C C34 0.64267(19) 0.31041(15) -0.04782(9) 0.0209 Uani 1.0000
H H341 0.6064 0.3812 -0.0801 0.0243 Uiso 1.0000
H H311 0.8789 0.5349 -0.0418 0.0259 Uiso 1.0000
H H312 0.6931 0.5978 -0.0562 0.0255 Uiso 1.0000
H H302 0.6927 0.7308 0.0380 0.0260 Uiso 1.0000
H H301 0.8754 0.7532 -0.0129 0.0261 Uiso 1.0000
H H282 0.9976 0.8153 0.0910 0.0316 Uiso 1.0000
H H281 0.8213 0.7896 0.1414 0.0311 Uiso 1.0000
H H272 1.1304 0.6344 0.1671 0.0363 Uiso 1.0000
H H271 1.0565 0.7540 0.2137 0.0370 Uiso 1.0000
H H252 1.1098 0.4676 0.2585 0.0386 Uiso 1.0000
H H251 1.0413 0.5567 0.3199 0.0395 Uiso 1.0000
H H242 0.9400 0.3365 0.3574 0.0420 Uiso 1.0000
H H241 0.7839 0.4424 0.3465 0.0405 Uiso 1.0000
H H222 0.9731 0.1600 0.2775 0.0429 Uiso 1.0000
H H221 1.0366 0.2786 0.2178 0.0406 Uiso 1.0000
H H212 0.7521 0.1202 0.2038 0.0389 Uiso 1.0000
H H211 0.9414 0.1031 0.1638 0.0403 Uiso 1.0000
H H181 0.7864 0.0271 0.0860 0.0310 Uiso 1.0000
H H171 0.6928 -0.0178 -0.0217 0.0294 Uiso 1.0000
N N35 0.4334(2) 0.33243(16) 0.19341(10) 0.0391 Uani 1.0000
N N36 0.38153(18) 0.22991(14) 0.18164(8) 0.0282 Uani 1.0000
N N37 0.3246(3) 0.12827(17) 0.17006(11) 0.0481 Uani 1.0000
H H81 0.575(3) 0.072(3) -0.2411(14) 0.0500 Uiso 1.0000
H H151 0.620(3) 0.054(3) -0.1333(14) 0.0500 Uiso 1.0000
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 2.3100 1.0200 1.5886 0.8650 20.8439 10.2075 0.5687 51.6512 0.2156 0.0033
0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.4930 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7998 0.0030 0.0000
0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 3.0485 2.2868 1.5463 0.8670 13.2771 5.7011 0.3239 32.9089 0.2508 0.0106
0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.5290 0.0061
0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 4.7626 3.1736 1.2674 1.1128 3.2850 8.8422 0.3136 129.4240 0.6760 0.0362
0.0249 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 11.4604 7.1964 6.2556 1.6455 0.0104 1.1662 18.5194 47.7784 -9.5574 0.1484
0.1585 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 8.2186 7.4398 1.0519 0.8659 12.7949 0.7748 213.1870 41.6841 1.4228 0.2009
0.2494 '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
_geom_angle_publ_flag
Cl1 C2 Cl3 . 110.46(11) no
Cl1 C2 Cl4 . 109.86(11) no
Cl3 C2 Cl4 . 110.45(11) no
Cl1 C2 H21 . 107.5 no
Cl3 C2 H21 . 109.4 no
Cl4 C2 H21 . 109.1 no
O6 Na5 O20 2_665 164.07(5) no
O6 Na5 O23 2_665 125.34(5) no
O20 Na5 O23 . 67.50(4) no
O6 Na5 O26 2_665 88.32(4) no
O20 Na5 O26 . 106.72(4) no
O23 Na5 O26 . 65.51(4) no
O6 Na5 O29 2_665 87.68(4) no
O20 Na5 O29 . 93.92(4) no
O23 Na5 O29 . 117.85(4) no
O26 Na5 O29 . 64.89(4) no
O6 Na5 O32 2_665 102.87(5) no
O20 Na5 O32 . 64.24(4) no
O23 Na5 O32 . 131.59(4) no
O26 Na5 O32 . 125.91(4) no
O29 Na5 O32 . 62.98(4) no
O6 Na5 N35 2_665 89.71(5) no
O20 Na5 N35 . 81.26(5) no
O23 Na5 N35 . 86.68(5) no
O26 Na5 N35 . 143.72(6) no
O29 Na5 N35 . 151.19(6) no
O32 Na5 N35 . 89.77(5) no
Na5 O6 C7 2_665 161.14(11) no
O6 C7 N8 . 123.10(16) no
O6 C7 N15 . 124.07(15) no
N8 C7 N15 . 112.83(14) no
C7 N8 C9 . 123.28(16) no
C7 N8 H81 . 114.7(18) no
C9 N8 H81 . 121.2(18) no
N8 C9 C10 . 112.91(16) no
N8 C9 H92 . 108.2 no
C10 C9 H92 . 110.2 no
N8 C9 H91 . 106.4 no
C10 C9 H91 . 110.2 no
H92 C9 H91 . 108.9 no
C9 C10 C11 . 113.14(16) no
C9 C10 H102 . 109.7 no
C11 C10 H102 . 109.3 no
C9 C10 H101 . 109.7 no
C11 C10 H101 . 108.4 no
H102 C10 H101 . 106.3 no
C10 C11 C12 . 112.71(16) no
C10 C11 H112 . 109.9 no
C12 C11 H112 . 109.3 no
C10 C11 H111 . 108.1 no
C12 C11 H111 . 110.2 no
H112 C11 H111 . 106.5 no
C11 C12 C13 . 114.65(17) no
C11 C12 H122 . 109.0 no
C13 C12 H122 . 108.9 no
C11 C12 H121 . 107.3 no
C13 C12 H121 . 109.3 no
H122 C12 H121 . 107.4 no
C12 C13 C14 . 113.81(17) no
C12 C13 H132 . 108.7 no
C14 C13 H132 . 108.2 no
C12 C13 H131 . 109.8 no
C14 C13 H131 . 107.7 no
H132 C13 H131 . 108.4 no
C13 C14 H143 . 112.0 no
C13 C14 H142 . 111.2 no
H143 C14 H142 . 108.0 no
C13 C14 H141 . 109.7 no
H143 C14 H141 . 108.0 no
H142 C14 H141 . 107.8 no
C7 N15 C16 . 128.58(14) no
C7 N15 H151 . 117.3(17) no
C16 N15 H151 . 113.8(17) no
N15 C16 C17 . 116.26(14) no
N15 C16 C34 . 124.69(15) no
C17 C16 C34 . 119.04(15) no
C16 C17 C18 . 120.72(14) no
C16 C17 H171 . 119.2 no
C18 C17 H171 . 120.1 no
C17 C18 C19 . 120.63(15) no
C17 C18 H181 . 118.6 no
C19 C18 H181 . 120.7 no
C18 C19 O20 . 125.05(14) no
C18 C19 C33 . 118.40(15) no
O20 C19 C33 . 116.52(13) no
Na5 O20 C19 . 114.99(9) no
Na5 O20 C21 . 114.92(10) no
C19 O20 C21 . 116.83(12) no
O20 C21 C22 . 107.44(14) no
O20 C21 H212 . 109.0 no
C22 C21 H212 . 112.3 no
O20 C21 H211 . 109.2 no
C22 C21 H211 . 109.0 no
H212 C21 H211 . 109.9 no
C21 C22 O23 . 109.09(15) no
C21 C22 H222 . 108.9 no
O23 C22 H222 . 111.5 no
C21 C22 H221 . 109.3 no
O23 C22 H221 . 110.2 no
H222 C22 H221 . 107.7 no
C22 O23 Na5 . 109.80(10) no
C22 O23 C24 . 112.56(14) no
Na5 O23 C24 . 111.84(10) no
O23 C24 C25 . 112.33(15) no
O23 C24 H242 . 110.7 no
C25 C24 H242 . 110.3 no
O23 C24 H241 . 105.6 no
C25 C24 H241 . 108.4 no
H242 C24 H241 . 109.4 no
C24 C25 O26 . 107.30(14) no
C24 C25 H252 . 113.3 no
O26 C25 H252 . 109.3 no
C24 C25 H251 . 108.9 no
O26 C25 H251 . 111.7 no
H252 C25 H251 . 106.4 no
C25 O26 Na5 . 118.39(10) no
C25 O26 C27 . 111.97(13) no
Na5 O26 C27 . 116.52(10) no
O26 C27 C28 . 108.37(13) no
O26 C27 H272 . 109.0 no
C28 C27 H272 . 110.5 no
O26 C27 H271 . 109.7 no
C28 C27 H271 . 110.2 no
H272 C27 H271 . 109.0 no
C27 C28 O29 . 107.72(13) no
C27 C28 H282 . 111.4 no
O29 C28 H282 . 110.2 no
C27 C28 H281 . 109.9 no
O29 C28 H281 . 110.0 no
H282 C28 H281 . 107.6 no
C28 O29 Na5 . 106.07(9) no
C28 O29 C30 . 112.59(12) no
Na5 O29 C30 . 106.28(9) no
O29 C30 C31 . 108.55(12) no
O29 C30 H302 . 109.4 no
C31 C30 H302 . 109.7 no
O29 C30 H301 . 109.2 no
C31 C30 H301 . 108.5 no
H302 C30 H301 . 111.3 no
C30 C31 O32 . 106.77(12) no
C30 C31 H311 . 111.4 no
O32 C31 H311 . 109.9 no
C30 C31 H312 . 110.3 no
O32 C31 H312 . 109.9 no
H311 C31 H312 . 108.6 no
C31 O32 Na5 . 122.13(9) no
C31 O32 C33 . 115.81(11) no
Na5 O32 C33 . 115.59(9) no
C19 C33 O32 . 116.18(14) no
C19 C33 C34 . 121.49(13) no
O32 C33 C34 . 122.31(13) no
C16 C34 C33 . 119.62(14) no
C16 C34 H341 . 121.0 no
C33 C34 H341 . 119.3 no
Na5 N35 N36 . 143.11(14) no
N35 N36 N37 . 178.08(19) no
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
Cl1 C2 . 1.758(2) no
C2 Cl3 . 1.747(2) no
C2 Cl4 . 1.751(2) no
C2 H21 . 0.962 no
Na5 O6 2_665 2.2786(12) n
Na5 O20 . 2.4592(12) n
Na5 O23 . 2.5380(14) n
Na5 O26 . 2.5658(13) n
Na5 O29 . 2.5902(13) n
Na5 O32 . 2.4790(13) n
Na5 N35 . 2.4718(17) n
O6 C7 . 1.2298(19) no
C7 N8 . 1.356(2) no
C7 N15 . 1.365(2) no
N8 C9 . 1.450(2) no
N8 H81 . 0.83(2) no
C9 C10 . 1.519(3) no
C9 H92 . 0.979 no
C9 H91 . 0.946 no
C10 C11 . 1.522(2) no
C10 H102 . 0.966 no
C10 H101 . 0.963 no
C11 C12 . 1.521(3) no
C11 H112 . 0.980 no
C11 H111 . 0.978 no
C12 C13 . 1.526(3) no
C12 H122 . 0.975 no
C12 H121 . 0.964 no
C13 C14 . 1.513(3) no
C13 H132 . 0.967 no
C13 H131 . 0.992 no
C14 H143 . 0.959 no
C14 H142 . 0.954 no
C14 H141 . 0.970 no
N15 C16 . 1.404(2) no
N15 H151 . 0.86(2) no
C16 C17 . 1.392(2) no
C16 C34 . 1.399(2) no
C17 C18 . 1.384(2) no
C17 H171 . 0.934 no
C18 C19 . 1.385(2) no
C18 H181 . 0.943 no
C19 O20 . 1.374(2) no
C19 C33 . 1.399(2) no
O20 C21 . 1.4284(19) no
C21 C22 . 1.492(3) no
C21 H212 . 0.981 no
C21 H211 . 0.963 no
C22 O23 . 1.426(2) no
C22 H222 . 0.979 no
C22 H221 . 0.950 no
O23 C24 . 1.432(2) no
C24 C25 . 1.505(3) no
C24 H242 . 0.973 no
C24 H241 . 0.979 no
C25 O26 . 1.417(2) no
C25 H252 . 0.983 no
C25 H251 . 0.973 no
O26 C27 . 1.426(2) no
C27 C28 . 1.503(3) no
C27 H272 . 0.990 no
C27 H271 . 0.989 no
C28 O29 . 1.4209(19) no
C28 H282 . 0.974 no
C28 H281 . 0.988 no
O29 C30 . 1.4216(19) no
C30 C31 . 1.503(2) no
C30 H302 . 0.990 no
C30 H301 . 0.977 no
C31 O32 . 1.4446(18) no
C31 H311 . 0.969 no
C31 H312 . 0.995 no
O32 C33 . 1.3823(17) no
C33 C34 . 1.379(2) no
C34 H341 . 0.918 no
N35 N36 . 1.166(2) no
N36 N37 . 1.174(2) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
C2 H21 O23 . 0.96 2.46 3.244(3) 138 y
C2 H21 N35 . 0.96 2.58 3.320(3) 134 y
N8 H81 N37 2_655 0.83(2) 2.39(3) 3.156(3) 154(2) yes
N15 H151 N37 2_655 0.86(2) 2.03(2) 2.872(3) 166(2) yes
C31 H311 O29 2_765 0.97 2.56 3.479(3) 159 yes
C28 H281 Cg 2_765 0.988 2.79 3.507(2) 131 yes
