#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511013.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_4511013
loop_
_publ_author_name
'White, Nicholas G.'
'Serpell, Christopher J.'
'Beer, Paul D.'
_publ_section_title
;
 Structural Study of Triazole and Amide Containing Anion-Templated
 Pseudorotaxanes
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3472
_journal_paper_doi               10.1021/cg500420u
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        synthesized
_chemical_formula_moiety
'C36 H46 N2 O9, C20 H34 N3 O2, 0.5(C4 H10 O), I'
_chemical_formula_sum            'C58 H85 I N5 O11.5'
_chemical_formula_weight         1163.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 94.4908(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4476(2)
_cell_length_b                   14.4588(2)
_cell_length_c                   29.0175(4)
_cell_measurement_reflns_used    27545
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.75
_cell_measurement_theta_min      3.05
_cell_volume                     6043.00(14)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_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      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67509
_diffrn_reflns_theta_full        75.197
_diffrn_reflns_theta_max         76.732
_diffrn_reflns_theta_min         3.417
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.655
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         11538
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0009467
_refine_ls_shift/su_mean         0.0000530
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 8.17P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1191
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1191
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                10134
_reflns_number_total             12640
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.02
_oxford_diffrn_Wilson_scale      0.60
_oxford_refine_ls_r_factor_ref   0.0469
_oxford_refine_ls_scale          1.393(5)
_oxford_reflns_number_all        11539
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            cg500420u_si_001.cif
_cod_data_source_block           1.I.3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511009--4511017.cif.
;
_cod_original_cell_volume        6043.00(15)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C58 H85 I1 N5 O11.50'
_cod_database_code               4511013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
C1 C -0.1201(3) 0.6442(4) 0.18557(19) 0.0924 1.0000 Uani . . .
C2 C -0.0372(2) 0.7585(2) 0.14133(11) 0.0427 1.0000 Uani . . .
C3 C -0.0005(4) 0.5947(3) 0.13000(16) 0.0878 1.0000 Uani . . .
C4 C -0.0285(3) 0.6666(2) 0.16634(11) 0.0423 1.0000 Uani . . .
C5 C 0.0474(2) 0.66740(19) 0.20603(10) 0.0303 1.0000 Uani . . .
C6 C 0.09332(19) 0.74777(19) 0.22101(10) 0.0300 1.0000 Uani . . .
C7 C 0.16422(18) 0.74626(18) 0.25660(9) 0.0274 1.0000 Uani . . .
C8 C 0.19003(18) 0.66303(18) 0.27801(10) 0.0283 1.0000 Uani . . .
C9 C 0.14358(18) 0.58223(19) 0.26413(9) 0.0278 1.0000 Uani . . .
C10 C 0.07251(19) 0.58521(19) 0.22900(9) 0.0289 1.0000 Uani . . .
O11 O 0.17308(15) 0.91085(14) 0.25461(8) 0.0387 1.0000 Uani . . .
C12 C 0.20807(19) 0.83842(19) 0.26972(10) 0.0303 1.0000 Uani . . .
N13 N 0.28593(17) 0.83893(17) 0.29787(10) 0.0378 1.0000 Uani . . .
C14 C 0.3297(2) 0.9270(2) 0.31082(14) 0.0456 1.0000 Uani . . .
C15 C 0.4225(2) 0.9131(2) 0.33751(12) 0.0399 1.0000 Uani . . .
O16 O 0.48482(14) 0.87784(15) 0.30590(8) 0.0388 1.0000 Uani . . .
C17 C 0.5767(2) 0.86692(19) 0.32208(11) 0.0333 1.0000 Uani . . .
C18 C 0.6083(2) 0.8657(2) 0.36832(11) 0.0356 1.0000 Uani . . .
C19 C 0.7028(2) 0.8528(2) 0.38059(11) 0.0366 1.0000 Uani . . .
C20 C 0.7649(2) 0.8413(2) 0.34678(11) 0.0343 1.0000 Uani . . .
C21 C 0.7326(2) 0.84427(19) 0.30029(10) 0.0326 1.0000 Uani . . .
C22 C 0.6390(2) 0.85740(19) 0.28824(10) 0.0337 1.0000 Uani . . .
O23 O 0.85556(15) 0.82610(16) 0.36264(8) 0.0418 1.0000 Uani . . .
C24 C 0.9230(2) 0.8240(2) 0.32893(12) 0.0385 1.0000 Uani . . .
C25 C 1.0175(2) 0.8196(2) 0.35429(12) 0.0397 1.0000 Uani . . .
O26 O 1.03530(14) 0.72879(14) 0.37094(8) 0.0384 1.0000 Uani . . .
C27 C 1.1192(2) 0.7243(2) 0.39962(12) 0.0399 1.0000 Uani . . .
C28 C 1.1521(2) 0.6260(2) 0.40400(12) 0.0397 1.0000 Uani . . .
O29 O 1.09135(13) 0.57199(13) 0.42914(7) 0.0316 1.0000 Uani . . .
C30 C 1.12107(19) 0.4781(2) 0.42998(10) 0.0325 1.0000 Uani . . .
C31 C 1.06325(18) 0.4223(2) 0.46036(10) 0.0308 1.0000 Uani . . .
O32 O 0.96932(12) 0.42203(13) 0.44116(7) 0.0299 1.0000 Uani . . .
C33 C 0.91789(19) 0.3517(2) 0.46171(10) 0.0312 1.0000 Uani . . .
C34 C 0.81603(19) 0.3718(2) 0.45251(10) 0.0329 1.0000 Uani . . .
O35 O 0.79412(13) 0.37074(14) 0.40369(7) 0.0316 1.0000 Uani . . .
C36 C 0.70246(18) 0.38283(18) 0.38844(10) 0.0280 1.0000 Uani . . .
C37 C 0.68241(18) 0.38157(18) 0.34094(9) 0.0278 1.0000 Uani . . .
C38 C 0.59176(18) 0.39154(19) 0.32224(10) 0.0290 1.0000 Uani . . .
C39 C 0.52020(18) 0.40172(19) 0.35141(10) 0.0302 1.0000 Uani . . .
C40 C 0.5407(2) 0.4055(2) 0.39860(11) 0.0373 1.0000 Uani . . .
C41 C 0.6318(2) 0.3963(2) 0.41739(10) 0.0357 1.0000 Uani . . .
O42 O 0.43161(13) 0.40613(15) 0.33025(7) 0.0350 1.0000 Uani . . .
C43 C 0.35808(19) 0.3911(2) 0.36017(11) 0.0358 1.0000 Uani . . .
C44 C 0.26864(19) 0.3863(2) 0.33002(11) 0.0357 1.0000 Uani . . .
N45 N 0.24617(16) 0.47597(17) 0.30930(9) 0.0335 1.0000 Uani . . .
C46 C 0.16393(18) 0.48877(19) 0.28535(10) 0.0284 1.0000 Uani . . .
O47 O 0.10714(14) 0.42555(14) 0.28017(8) 0.0371 1.0000 Uani . . .
C51 C 0.3215(6) 0.6397(5) 0.0508(2) 0.1220 1.0000 Uani . . .
C52 C 0.2857(4) 0.6302(3) 0.09813(16) 0.0726 1.0000 Uani . . .
C53 C 0.3677(3) 0.6285(2) 0.13662(13) 0.0507 1.0000 Uani . . .
C54 C 0.3336(2) 0.6117(3) 0.18298(13) 0.0509 1.0000 Uani . . .
C55 C 0.4101(2) 0.5935(2) 0.22092(13) 0.0448 1.0000 Uani . . .
C56 C 0.4727(3) 0.6745(2) 0.23363(13) 0.0455 1.0000 Uani . . .
N57 N 0.54159(19) 0.65041(18) 0.27141(10) 0.0417 1.0000 Uani . . .
C58 C 0.6321(2) 0.63806(19) 0.26574(11) 0.0381 1.0000 Uani . . .
O59 O 0.6670(2) 0.64367(18) 0.22889(8) 0.0544 1.0000 Uani . . .
C60 C 0.6931(2) 0.61706(18) 0.30919(10) 0.0310 1.0000 Uani . . .
C61 C 0.66771(19) 0.63129(19) 0.35344(10) 0.0310 1.0000 Uani . . .
C62 C 0.72963(19) 0.61212(19) 0.39144(10) 0.0305 1.0000 Uani . U .
C63 C 0.81717(19) 0.57991(19) 0.38379(10) 0.0301 1.0000 Uani . . .
N64 N 0.84050(16) 0.56475(15) 0.34065(8) 0.0288 1.0000 Uani . . .
C65 C 0.7809(2) 0.58238(18) 0.30364(10) 0.0313 1.0000 Uani . . .
C66 C 0.9338(2) 0.5262(2) 0.33360(11) 0.0366 1.0000 Uani . . .
O67 O 0.76809(18) 0.6122(2) 0.47212(8) 0.0636 1.0000 Uani . U .
C68 C 0.7076(2) 0.6237(3) 0.44125(11) 0.0429 1.0000 Uani . U .
N69 N 0.6201(2) 0.6456(3) 0.44846(10) 0.0583 1.0000 Uani D U .
C70 C 0.5840(8) 0.6368(6) 0.4925(3) 0.0613 0.5000 Uani D U 5
C71 C 0.5601(8) 0.7340(6) 0.5083(4) 0.1095 0.5000 Uani D U 5
C72 C 0.6463(10) 0.7950(8) 0.5169(5) 0.1482 0.5000 Uani D U 5
C73 C 0.6140(11) 0.8943(8) 0.5244(6) 0.1799 0.5000 Uani D U 5
C74 C 0.6978(13) 0.9545(10) 0.5350(8) 0.1975 0.5000 Uani D U 5
C75 C 0.667(2) 1.0502(13) 0.5491(12) 0.2830 0.5000 Uani D U 5
O101 O 0.0000 0.0000 0.5000 0.1246 1.0000 Uani DS . .
C102 C 0.0841(7) 0.0483(6) 0.5182(6) 0.1621 0.6000 Uani D . 3
C103 C 0.0672(6) 0.1487(5) 0.5172(3) 0.1255 1.0000 Uani D . .
I1 I 0.40536(6) 0.65808(7) 0.37553(2) 0.0398 0.7000 Uani . . 1
I2 I 0.40887(17) 0.65356(18) 0.37002(10) 0.0894 0.3000 Uani . . 2
C112 C -0.0229(7) 0.0937(6) 0.5041(5) 0.0914 0.4000 Uani D . 4
C170 C 0.5954(11) 0.6797(8) 0.4977(4) 0.0903 0.5000 Uani D U 6
C171 C 0.6077(18) 0.7864(9) 0.5030(5) 0.1621 0.5000 Uani D U 6
C172 C 0.6195(16) 0.8160(10) 0.5536(5) 0.1768 0.5000 Uani D U 6
C173 C 0.6291(13) 0.9200(10) 0.5579(8) 0.2051 0.5000 Uani D U 6
C174 C 0.7315(13) 0.9409(11) 0.5651(10) 0.2238 0.5000 Uani D U 6
C175 C 0.7486(16) 1.0451(12) 0.5689(7) 0.1786 0.5000 Uani D U 6
H11 H -0.1164 0.5839 0.1995 0.1386 1.0000 Uiso R . .
H12 H -0.1339 0.6904 0.2083 0.1383 1.0000 Uiso R . .
H13 H -0.1673 0.6446 0.1611 0.1388 1.0000 Uiso R . .
H21 H 0.0217 0.7762 0.1302 0.0636 1.0000 Uiso R . .
H22 H -0.0564 0.8068 0.1614 0.0643 1.0000 Uiso R . .
H23 H -0.0812 0.7527 0.1151 0.0638 1.0000 Uiso R . .
H31 H 0.0602 0.6097 0.1190 0.1314 1.0000 Uiso R . .
H32 H -0.0476 0.5943 0.1042 0.1308 1.0000 Uiso R . .
H33 H 0.0018 0.5334 0.1437 0.1310 1.0000 Uiso R . .
H61 H 0.0766 0.8039 0.2074 0.0360 1.0000 Uiso R . .
H81 H 0.2372 0.6616 0.3022 0.0339 1.0000 Uiso R . .
H101 H 0.0416 0.5302 0.2211 0.0347 1.0000 Uiso R . .
H142 H 0.2895 0.9609 0.3296 0.0551 1.0000 Uiso R . .
H141 H 0.3382 0.9620 0.2833 0.0551 1.0000 Uiso R . .
H151 H 0.4446 0.9728 0.3500 0.0477 1.0000 Uiso R . .
H152 H 0.4172 0.8689 0.3624 0.0479 1.0000 Uiso R . .
H181 H 0.5677 0.8725 0.3914 0.0428 1.0000 Uiso R . .
H191 H 0.7252 0.8519 0.4115 0.0433 1.0000 Uiso R . .
H211 H 0.7735 0.8383 0.2770 0.0389 1.0000 Uiso R . .
H221 H 0.6177 0.8594 0.2572 0.0395 1.0000 Uiso R . .
H242 H 0.9185 0.8791 0.3094 0.0456 1.0000 Uiso R . .
H241 H 0.9141 0.7696 0.3093 0.0459 1.0000 Uiso R . .
H252 H 1.0196 0.8624 0.3804 0.0480 1.0000 Uiso R . .
H251 H 1.0636 0.8375 0.3333 0.0482 1.0000 Uiso R . .
H271 H 1.1658 0.7613 0.3863 0.0479 1.0000 Uiso R . .
H272 H 1.1085 0.7487 0.4301 0.0478 1.0000 Uiso R . .
H281 H 1.2137 0.6260 0.4207 0.0476 1.0000 Uiso R . .
H282 H 1.1577 0.5998 0.3736 0.0473 1.0000 Uiso R . .
H301 H 1.1853 0.4748 0.4422 0.0389 1.0000 Uiso R . .
H302 H 1.1150 0.4543 0.3984 0.0387 1.0000 Uiso R . .
H312 H 1.0668 0.4463 0.4917 0.0366 1.0000 Uiso R . .
H311 H 1.0862 0.3595 0.4622 0.0371 1.0000 Uiso R . .
H331 H 0.9345 0.3511 0.4952 0.0366 1.0000 Uiso R . .
H332 H 0.9322 0.2913 0.4489 0.0363 1.0000 Uiso R . .
H341 H 0.8024 0.4316 0.4652 0.0392 1.0000 Uiso R . .
H342 H 0.7809 0.3239 0.4671 0.0400 1.0000 Uiso R . .
H371 H 0.7301 0.3739 0.3216 0.0331 1.0000 Uiso R . .
H381 H 0.5784 0.3909 0.2906 0.0340 1.0000 Uiso R . .
H401 H 0.4941 0.4156 0.4186 0.0457 1.0000 Uiso R . .
H411 H 0.6442 0.3996 0.4489 0.0425 1.0000 Uiso R . .
H431 H 0.3548 0.4419 0.3821 0.0426 1.0000 Uiso R . .
H432 H 0.3679 0.3327 0.3762 0.0428 1.0000 Uiso R . .
H442 H 0.2194 0.3692 0.3496 0.0430 1.0000 Uiso R . .
H441 H 0.2738 0.3397 0.3058 0.0428 1.0000 Uiso R . .
H512 H 0.2694 0.6387 0.0267 0.1831 1.0000 Uiso R . .
H511 H 0.3555 0.6991 0.0497 0.1832 1.0000 Uiso R . .
H513 H 0.3644 0.5878 0.0460 0.1833 1.0000 Uiso R . .
H522 H 0.2460 0.6830 0.1033 0.0867 1.0000 Uiso R . .
H521 H 0.2453 0.5735 0.0970 0.0864 1.0000 Uiso R . .
H531 H 0.3998 0.6885 0.1373 0.0601 1.0000 Uiso R . .
H532 H 0.4106 0.5782 0.1291 0.0607 1.0000 Uiso R . .
H542 H 0.2996 0.6684 0.1913 0.0609 1.0000 Uiso R . .
H541 H 0.2900 0.5582 0.1791 0.0613 1.0000 Uiso R . .
H552 H 0.3813 0.5740 0.2494 0.0543 1.0000 Uiso R . .
H551 H 0.4487 0.5433 0.2111 0.0540 1.0000 Uiso R . .
H561 H 0.4357 0.7276 0.2424 0.0555 1.0000 Uiso R . .
H562 H 0.5095 0.6885 0.2072 0.0535 1.0000 Uiso R . .
H611 H 0.6097 0.6535 0.3578 0.0372 1.0000 Uiso R . .
H631 H 0.8610 0.5677 0.4085 0.0363 1.0000 Uiso R . .
H651 H 0.7996 0.5704 0.2746 0.0380 1.0000 Uiso R . .
H661 H 0.9321 0.4979 0.3037 0.0551 1.0000 Uiso R . .
H662 H 0.9769 0.5758 0.3349 0.0558 1.0000 Uiso R . .
H663 H 0.9494 0.4821 0.3572 0.0552 1.0000 Uiso R . .
H1021 H 0.1021 0.0298 0.5498 0.1940 0.6000 Uiso R . 3
H1022 H 0.1342 0.0360 0.4987 0.1940 0.6000 Uiso R . 3
H1121 H -0.0655 0.1008 0.5280 0.1099 0.4000 Uiso R . 4
H1122 H -0.0519 0.1159 0.4751 0.1101 0.4000 Uiso R . 4
H571 H 0.5233 0.6429 0.2993 0.0500 1.0000 Uiso R . .
H451 H 0.2825 0.5209 0.3153 0.0404 1.0000 Uiso R . .
H131 H 0.3090 0.7884 0.3090 0.0457 1.0000 Uiso R . .
H691 H 0.5799 0.6441 0.4250 0.0697 1.0000 Uiso R . .
H701 H 0.6281 0.6076 0.5141 0.0736 0.5000 Uiso R . 5
H702 H 0.5284 0.5998 0.4896 0.0739 0.5000 Uiso R . 5
H712 H 0.5300 0.7290 0.5368 0.1309 0.5000 Uiso R . 5
H711 H 0.5173 0.7628 0.4849 0.1309 0.5000 Uiso R . 5
H722 H 0.6857 0.7726 0.5429 0.1749 0.5000 Uiso R . 5
H721 H 0.6822 0.7935 0.4904 0.1749 0.5000 Uiso R . 5
H731 H 0.5737 0.8964 0.5497 0.2129 0.5000 Uiso R . 5
H732 H 0.5801 0.9160 0.4963 0.2130 0.5000 Uiso R . 5
H742 H 0.7362 0.9261 0.5601 0.2333 0.5000 Uiso R . 5
H741 H 0.7324 0.9604 0.5078 0.2330 0.5000 Uiso R . 5
H1702 H 0.6360 0.6495 0.5212 0.1080 0.5000 Uiso R . 6
H1701 H 0.5315 0.6622 0.5010 0.1079 0.5000 Uiso R . 6
H1711 H 0.6593 0.8077 0.4865 0.1940 0.5000 Uiso R . 6
H1712 H 0.5502 0.8153 0.4904 0.1937 0.5000 Uiso R . 6
H1721 H 0.6785 0.7885 0.5659 0.2132 0.5000 Uiso R . 6
H1722 H 0.5684 0.7950 0.5711 0.2132 0.5000 Uiso R . 6
H1732 H 0.5980 0.9403 0.5843 0.2430 0.5000 Uiso R . 6
H1731 H 0.6020 0.9493 0.5299 0.2429 0.5000 Uiso R . 6
H1741 H 0.7547 0.9115 0.5939 0.2612 0.5000 Uiso R . 6
H1742 H 0.7641 0.9160 0.5397 0.2611 0.5000 Uiso R . 6
H1751 H 0.8114 1.0587 0.5618 0.2610 0.5000 Uiso R . 6
H1752 H 0.7404 1.0646 0.6002 0.2609 0.5000 Uiso R . 6
H1753 H 0.7056 1.0781 0.5476 0.2610 0.5000 Uiso R . 6
H751 H 0.7189 1.0888 0.5561 0.3284 0.5000 Uiso R . 5
H752 H 0.6326 1.0443 0.5757 0.3284 0.5000 Uiso R . 5
H753 H 0.6279 1.0768 0.5246 0.3284 0.5000 Uiso R . 5
H1031 H 0.1218 0.1802 0.5289 0.1507 0.6000 Uiso R . .
H1032 H 0.0178 0.1628 0.5357 0.1507 0.6000 Uiso R . .
H1033 H 0.0511 0.1678 0.4863 0.1507 0.6000 Uiso R . .
H1034 H 0.0528 0.2124 0.5201 0.1507 0.4000 Uiso R . .
H1035 H 0.0954 0.1263 0.5457 0.1507 0.4000 Uiso . . .
H1036 H 0.1088 0.1409 0.4937 0.1507 0.4000 Uiso . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C4 . C1 H11 109.1 no
C4 . C1 H12 109.6 no
H11 . C1 H12 110.4 no
C4 . C1 H13 108.9 no
H11 . C1 H13 109.5 no
H12 . C1 H13 109.4 no
C4 . C2 H21 110.6 no
C4 . C2 H22 111.3 no
H21 . C2 H22 108.2 no
C4 . C2 H23 109.2 no
H21 . C2 H23 107.7 no
H22 . C2 H23 109.8 no
C4 . C3 H31 111.1 no
C4 . C3 H32 108.9 no
H31 . C3 H32 109.8 no
C4 . C3 H33 109.6 no
H31 . C3 H33 109.4 no
H32 . C3 H33 108.0 no
C3 . C4 C2 106.1(3) yes
C3 . C4 C1 112.9(4) yes
C2 . C4 C1 108.8(3) yes
C3 . C4 C5 107.9(3) yes
C2 . C4 C5 112.5(3) yes
C1 . C4 C5 108.7(3) yes
C4 . C5 C6 122.6(2) yes
C4 . C5 C10 119.9(3) yes
C6 . C5 C10 117.5(3) yes
C5 . C6 C7 121.5(2) yes
C5 . C6 H61 119.8 no
C7 . C6 H61 118.7 no
C6 . C7 C8 119.9(2) yes
C6 . C7 C12 116.2(2) yes
C8 . C7 C12 123.9(2) yes
C7 . C8 C9 119.4(3) yes
C7 . C8 H81 120.3 no
C9 . C8 H81 120.3 no
C8 . C9 C10 119.9(2) yes
C8 . C9 C46 124.2(2) yes
C10 . C9 C46 115.9(2) yes
C5 . C10 C9 121.7(3) yes
C5 . C10 H101 120.5 no
C9 . C10 H101 117.7 no
C7 . C12 O11 120.6(3) yes
C7 . C12 N13 118.3(2) yes
O11 . C12 N13 121.1(3) yes
C12 . N13 C14 119.3(3) yes
C12 . N13 H131 120.6 no
C14 . N13 H131 120.1 no
N13 . C14 C15 111.4(3) yes
N13 . C14 H142 108.8 no
C15 . C14 H142 109.2 no
N13 . C14 H141 109.0 no
C15 . C14 H141 109.3 no
H142 . C14 H141 109.1 no
C14 . C15 O16 107.3(3) yes
C14 . C15 H151 108.8 no
O16 . C15 H151 110.3 no
C14 . C15 H152 110.5 no
O16 . C15 H152 109.5 no
H151 . C15 H152 110.4 no
C15 . O16 C17 117.3(2) yes
O16 . C17 C18 124.5(3) yes
O16 . C17 C22 115.4(3) yes
C18 . C17 C22 120.0(3) yes
C17 . C18 C19 119.4(3) yes
C17 . C18 H181 121.2 no
C19 . C18 H181 119.3 no
C18 . C19 C20 120.5(3) yes
C18 . C19 H191 120.5 no
C20 . C19 H191 119.0 no
C19 . C20 C21 119.7(3) yes
C19 . C20 O23 115.7(3) yes
C21 . C20 O23 124.6(3) yes
C20 . C21 C22 119.7(3) yes
C20 . C21 H211 121.0 no
C22 . C21 H211 119.3 no
C17 . C22 C21 120.7(3) yes
C17 . C22 H221 119.9 no
C21 . C22 H221 119.4 no
C20 . O23 C24 117.2(2) yes
O23 . C24 C25 107.9(3) yes
O23 . C24 H242 111.0 no
C25 . C24 H242 109.7 no
O23 . C24 H241 110.5 no
C25 . C24 H241 109.1 no
H242 . C24 H241 108.7 no
C24 . C25 O26 109.9(2) yes
C24 . C25 H252 109.1 no
O26 . C25 H252 109.2 no
C24 . C25 H251 108.9 no
O26 . C25 H251 110.2 no
H252 . C25 H251 109.6 no
C25 . O26 C27 111.6(2) yes
O26 . C27 C28 110.1(3) yes
O26 . C27 H271 109.4 no
C28 . C27 H271 109.4 no
O26 . C27 H272 109.1 no
C28 . C27 H272 109.7 no
H271 . C27 H272 109.1 no
C27 . C28 O29 111.1(2) yes
C27 . C28 H281 108.1 no
O29 . C28 H281 108.8 no
C27 . C28 H282 110.0 no
O29 . C28 H282 110.6 no
H281 . C28 H282 108.1 no
C28 . O29 C30 109.6(2) yes
O29 . C30 C31 110.0(2) yes
O29 . C30 H301 109.4 no
C31 . C30 H301 108.7 no
O29 . C30 H302 108.4 no
C31 . C30 H302 110.4 no
H301 . C30 H302 109.9 no
C30 . C31 O32 109.2(2) yes
C30 . C31 H312 111.6 no
O32 . C31 H312 110.2 no
C30 . C31 H311 109.5 no
O32 . C31 H311 109.3 no
H312 . C31 H311 106.9 no
C31 . O32 C33 110.6(2) yes
O32 . C33 C34 108.9(2) yes
O32 . C33 H331 109.1 no
C34 . C33 H331 109.7 no
O32 . C33 H332 110.3 no
C34 . C33 H332 109.7 no
H331 . C33 H332 109.0 no
C33 . C34 O35 108.2(2) yes
C33 . C34 H341 109.4 no
O35 . C34 H341 110.7 no
C33 . C34 H342 108.7 no
O35 . C34 H342 109.9 no
H341 . C34 H342 109.9 no
C34 . O35 C36 116.8(2) yes
O35 . C36 C37 116.1(2) yes
O35 . C36 C41 124.1(3) yes
C37 . C36 C41 119.9(2) yes
C36 . C37 C38 120.4(3) yes
C36 . C37 H371 119.7 no
C38 . C37 H371 119.9 no
C37 . C38 C39 119.8(3) yes
C37 . C38 H381 120.4 no
C39 . C38 H381 119.8 no
C38 . C39 C40 119.7(3) yes
C38 . C39 O42 116.2(2) yes
C40 . C39 O42 124.1(3) yes
C39 . C40 C41 120.5(3) yes
C39 . C40 H401 120.9 no
C41 . C40 H401 118.6 no
C40 . C41 C36 119.7(3) yes
C40 . C41 H411 119.3 no
C36 . C41 H411 121.0 no
C39 . O42 C43 115.4(2) yes
O42 . C43 C44 107.3(2) yes
O42 . C43 H431 110.9 no
C44 . C43 H431 109.4 no
O42 . C43 H432 109.5 no
C44 . C43 H432 109.0 no
H431 . C43 H432 110.8 no
C43 . C44 N45 110.6(2) yes
C43 . C44 H442 107.7 no
N45 . C44 H442 108.5 no
C43 . C44 H441 109.8 no
N45 . C44 H441 110.0 no
H442 . C44 H441 110.1 no
C44 . N45 C46 119.8(2) yes
C44 . N45 H451 119.1 no
C46 . N45 H451 120.7 no
C9 . C46 N45 118.2(2) yes
C9 . C46 O47 120.7(2) yes
N45 . C46 O47 121.1(2) yes
C52 . C51 H512 110.2 no
C52 . C51 H511 108.2 no
H512 . C51 H511 110.0 no
C52 . C51 H513 108.7 no
H512 . C51 H513 109.9 no
H511 . C51 H513 109.7 no
C51 . C52 C53 110.8(5) yes
C51 . C52 H522 108.6 no
C53 . C52 H522 108.9 no
C51 . C52 H521 106.4 no
C53 . C52 H521 114.6 no
H522 . C52 H521 107.4 no
C52 . C53 C54 111.2(4) yes
C52 . C53 H531 109.3 no
C54 . C53 H531 108.3 no
C52 . C53 H532 107.9 no
C54 . C53 H532 109.7 no
H531 . C53 H532 110.5 no
C53 . C54 C55 114.1(3) yes
C53 . C54 H542 106.8 no
C55 . C54 H542 108.2 no
C53 . C54 H541 106.0 no
C55 . C54 H541 111.3 no
H542 . C54 H541 110.2 no
C54 . C55 C56 115.5(3) yes
C54 . C55 H552 108.8 no
C56 . C55 H552 107.3 no
C54 . C55 H551 108.6 no
C56 . C55 H551 107.8 no
H552 . C55 H551 108.7 no
C55 . C56 N57 111.0(3) yes
C55 . C56 H561 110.0 no
N57 . C56 H561 110.1 no
C55 . C56 H562 108.5 no
N57 . C56 H562 104.7 no
H561 . C56 H562 112.4 no
C56 . N57 C58 123.5(3) yes
C56 . N57 H571 118.9 no
C58 . N57 H571 117.6 no
N57 . C58 O59 124.9(3) yes
N57 . C58 C60 115.8(3) yes
O59 . C58 C60 119.4(3) yes
C58 . C60 C61 124.5(3) yes
C58 . C60 C65 117.1(3) yes
C61 . C60 C65 118.4(3) yes
C60 . C61 C62 120.4(3) yes
C60 . C61 H611 119.6 no
C62 . C61 H611 119.9 no
C61 . C62 C63 118.6(3) yes
C61 . C62 C68 124.3(3) yes
C63 . C62 C68 117.0(2) yes
C62 . C63 N64 120.4(2) yes
C62 . C63 H631 120.9 no
N64 . C63 H631 118.7 no
C63 . N64 C65 121.5(2) yes
C63 . N64 C66 119.1(2) yes
C65 . N64 C66 119.4(2) yes
C60 . C65 N64 120.7(3) yes
C60 . C65 H651 120.8 no
N64 . C65 H651 118.5 no
N64 . C66 H661 109.0 no
N64 . C66 H662 108.1 no
H661 . C66 H662 109.3 no
N64 . C66 H663 108.5 no
H661 . C66 H663 110.7 no
H662 . C66 H663 111.1 no
C62 . C68 O67 119.8(3) yes
C62 . C68 N69 116.7(3) yes
O67 . C68 N69 123.6(3) yes
C68 . N69 C70 122.5(5) yes
C68 . N69 H691 117.3 no
C70 . N69 H691 115.9 no
N69 . C70 C71 107.2(6) yes
N69 . C70 H701 110.8 no
C71 . C70 H701 111.4 no
N69 . C70 H702 109.5 no
C71 . C70 H702 109.3 no
H701 . C70 H702 108.7 no
C70 . C71 C72 112.3(7) yes
C70 . C71 H712 108.4 no
C72 . C71 H712 108.6 no
C70 . C71 H711 109.2 no
C72 . C71 H711 109.3 no
H712 . C71 H711 109.0 no
C71 . C72 C73 108.1(7) yes
C71 . C72 H722 110.9 no
C73 . C72 H722 111.8 no
C71 . C72 H721 110.0 no
C73 . C72 H721 109.0 no
H722 . C72 H721 107.1 no
C72 . C73 C74 108.8(8) yes
C72 . C73 H731 110.1 no
C74 . C73 H731 110.3 no
C72 . C73 H732 108.8 no
C74 . C73 H732 109.3 no
H731 . C73 H732 109.5 no
C73 . C74 C75 109.3(9) yes
C73 . C74 H742 108.3 no
C75 . C74 H742 110.3 no
C73 . C74 H741 110.0 no
C75 . C74 H741 108.7 no
H742 . C74 H741 110.3 no
C74 . C75 H751 110.1 no
C74 . C75 H752 108.7 no
H751 . C75 H752 109.5 no
C74 . C75 H753 109.6 no
H751 . C75 H753 109.5 no
H752 . C75 H753 109.5 no
C102 2_556 O101 C102 179.992 yes
O101 . C102 C103 109.3(6) yes
O101 . C102 H1021 111.3 no
C103 . C102 H1021 108.8 no
O101 . C102 H1022 109.8 no
C103 . C102 H1022 107.4 no
H1021 . C102 H1022 110.1 no
C102 . C103 H1031 109.5 no
C102 . C103 H1032 109.3 no
H1031 . C103 H1032 109.5 no
C102 . C103 H1033 109.5 no
H1031 . C103 H1033 109.5 no
H1032 . C103 H1033 109.5 no
C102 . C103 H1034 172.7 no
H1031 . C103 H1034 71.6 no
H1032 . C103 H1034 63.9 no
H1033 . C103 H1034 76.3 no
C102 . C103 H1035 65.6 no
H1031 . C103 H1035 64.2 no
H1032 . C103 H1035 82.5 no
H1033 . C103 H1035 168.0 no
H1034 . C103 H1035 109.6 no
C102 . C103 H1036 77.6 no
H1031 . C103 H1036 76.2 no
H1032 . C103 H1036 168.0 no
H1033 . C103 H1036 58.5 no
H1034 . C103 H1036 109.5 no
H1035 . C103 H1036 109.5 no
C103 . C112 O101 108.5(6) yes
C103 . C112 H1121 110.0 no
O101 . C112 H1121 109.3 no
C103 . C112 H1122 110.0 no
O101 . C112 H1122 109.6 no
H1121 . C112 H1122 109.3 no
N69 . C170 C171 111.5(7) yes
N69 . C170 H1702 109.3 no
C171 . C170 H1702 108.5 no
N69 . C170 H1701 107.1 no
C171 . C170 H1701 110.5 no
H1702 . C170 H1701 109.9 no
C170 . C171 C172 112.1(8) yes
C170 . C171 H1711 110.7 no
C172 . C171 H1711 110.7 no
C170 . C171 H1712 107.5 no
C172 . C171 H1712 105.5 no
H1711 . C171 H1712 110.2 no
C171 . C172 C173 111.0(8) yes
C171 . C172 H1721 105.4 no
C173 . C172 H1721 107.5 no
C171 . C172 H1722 112.3 no
C173 . C172 H1722 109.5 no
H1721 . C172 H1722 110.9 no
C172 . C173 C174 107.0(9) yes
C172 . C173 H1732 108.7 no
C174 . C173 H1732 109.9 no
C172 . C173 H1731 109.7 no
C174 . C173 H1731 110.9 no
H1732 . C173 H1731 110.5 no
C173 . C174 C175 111.0(9) yes
C173 . C174 H1741 107.5 no
C175 . C174 H1741 109.0 no
C173 . C174 H1742 110.3 no
C175 . C174 H1742 109.4 no
H1741 . C174 H1742 109.6 no
C174 . C175 H1751 109.5 no
C174 . C175 H1752 108.9 no
H1751 . C175 H1752 109.1 no
C174 . C175 H1753 110.4 no
H1751 . C175 H1753 109.2 no
H1752 . C175 H1753 109.6 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
C1 C4 . 1.512(6) yes
C1 H11 . 0.961 no
C1 H12 . 0.970 no
C1 H13 . 0.945 no
C2 C4 . 1.514(4) yes
C2 H21 . 0.967 no
C2 H22 . 0.964 no
C2 H23 . 0.956 no
C3 C4 . 1.556(6) yes
C3 H31 . 0.982 no
C3 H32 . 0.972 no
C3 H33 . 0.972 no
C4 C5 . 1.527(4) yes
C5 C6 . 1.391(4) yes
C5 C10 . 1.396(4) yes
C6 C7 . 1.397(4) yes
C6 H61 . 0.926 no
C7 C8 . 1.392(4) yes
C7 C12 . 1.511(4) yes
C8 C9 . 1.391(4) yes
C8 H81 . 0.939 no
C9 C10 . 1.390(4) yes
C9 C46 . 1.504(4) yes
C10 H101 . 0.933 no
O11 C12 . 1.229(3) yes
C12 N13 . 1.337(4) yes
N13 C14 . 1.458(4) yes
N13 H131 . 0.856 no
C14 C15 . 1.509(4) yes
C14 H142 . 0.961 no
C14 H141 . 0.962 no
C15 O16 . 1.429(4) yes
C15 H151 . 0.980 no
C15 H152 . 0.971 no
O16 C17 . 1.382(3) yes
C17 C18 . 1.383(4) yes
C17 C22 . 1.390(4) yes
C18 C19 . 1.396(4) yes
C18 H181 . 0.931 no
C19 C20 . 1.390(5) yes
C19 H191 . 0.928 no
C20 C21 . 1.393(4) yes
C20 O23 . 1.372(4) yes
C21 C22 . 1.384(4) yes
C21 H211 . 0.937 no
C22 H221 . 0.930 no
O23 C24 . 1.434(4) yes
C24 C25 . 1.500(4) yes
C24 H242 . 0.976 no
C24 H241 . 0.975 no
C25 O26 . 1.416(4) yes
C25 H252 . 0.976 no
C25 H251 . 0.971 no
O26 C27 . 1.417(4) yes
C27 C28 . 1.501(5) yes
C27 H271 . 0.964 no
C27 H272 . 0.976 no
C28 O29 . 1.418(4) yes
C28 H281 . 0.979 no
C28 H282 . 0.968 no
O29 C30 . 1.423(3) yes
C30 C31 . 1.497(4) yes
C30 H301 . 0.968 no
C30 H302 . 0.976 no
C31 O32 . 1.426(3) yes
C31 H312 . 0.972 no
C31 H311 . 0.967 no
O32 C33 . 1.418(3) yes
C33 C34 . 1.503(4) yes
C33 H331 . 0.984 no
C33 H332 . 0.978 no
C34 O35 . 1.427(3) yes
C34 H341 . 0.965 no
C34 H342 . 0.975 no
O35 C36 . 1.374(3) yes
C36 C37 . 1.386(4) yes
C36 C41 . 1.386(4) yes
C37 C38 . 1.385(4) yes
C37 H371 . 0.928 no
C38 C39 . 1.394(4) yes
C38 H381 . 0.923 no
C39 C40 . 1.379(4) yes
C39 O42 . 1.377(3) yes
C40 C41 . 1.391(4) yes
C40 H401 . 0.933 no
C41 H411 . 0.920 no
O42 C43 . 1.440(3) yes
C43 C44 . 1.504(4) yes
C43 H431 . 0.976 no
C43 H432 . 0.970 no
C44 N45 . 1.455(4) yes
C44 H442 . 0.977 no
C44 H441 . 0.981 no
N45 C46 . 1.342(4) yes
N45 H451 . 0.845 no
C46 O47 . 1.230(3) yes
C51 C52 . 1.513(9) yes
C51 H512 . 0.987 no
C51 H511 . 0.990 no
C51 H513 . 0.989 no
C52 C53 . 1.564(6) yes
C52 H522 . 0.973 no
C52 H521 . 1.005 no
C53 C54 . 1.489(6) yes
C53 H531 . 0.983 no
C53 H532 . 0.990 no
C54 C55 . 1.521(5) yes
C54 H542 . 0.995 no
C54 H541 . 0.998 no
C55 C56 . 1.508(5) yes
C55 H552 . 0.995 no
C55 H551 . 0.971 no
C56 N57 . 1.464(4) yes
C56 H561 . 0.981 no
C56 H562 . 0.988 no
N57 C58 . 1.342(5) yes
N57 H571 . 0.877 no
C58 O59 . 1.220(4) yes
C58 C60 . 1.512(4) yes
C60 C61 . 1.378(4) yes
C60 C65 . 1.385(4) yes
C61 C62 . 1.392(4) yes
C61 H611 . 0.915 no
C62 C63 . 1.382(4) yes
C62 C68 . 1.514(4) yes
C63 N64 . 1.340(4) yes
C63 H631 . 0.935 no
N64 C65 . 1.347(4) yes
N64 C66 . 1.488(4) yes
C65 H651 . 0.921 no
C66 H661 . 0.958 no
C66 H662 . 0.948 no
C66 H663 . 0.951 no
O67 C68 . 1.213(4) yes
C68 N69 . 1.334(4) yes
N69 C70 . 1.423(9) yes
N69 H691 . 0.861 no
C70 C71 . 1.527(8) yes
C70 H701 . 0.956 no
C70 H702 . 0.963 no
C71 C72 . 1.530(9) yes
C71 H712 . 0.967 no
C71 H711 . 0.976 no
C72 C73 . 1.531(9) yes
C72 H722 . 0.965 no
C72 H721 . 0.961 no
C73 C74 . 1.503(9) yes
C73 H731 . 0.974 no
C73 H732 . 0.971 no
C74 C75 . 1.522(9) yes
C74 H742 . 0.971 no
C74 H741 . 0.971 no
C75 H751 . 0.950 no
C75 H752 . 0.950 no
C75 H753 . 0.950 no
O101 C102 2_556 1.464(8) yes
O101 C102 . 1.464(8) yes
C102 C103 . 1.472(8) yes
C102 H1021 . 0.970 no
C102 H1022 . 0.969 no
C103 H1031 . 0.950 no
C103 H1032 . 0.950 no
C103 H1033 . 0.950 no
C103 H1034 . 0.950 no
C103 H1035 . 0.949 no
C103 H1036 . 0.951 no
C112 H1121 . 0.967 no
C112 H1122 . 0.966 no
C170 C171 . 1.559(9) yes
C170 H1702 . 0.969 no
C170 H1701 . 0.970 no
C171 C172 . 1.527(9) yes
C171 H1711 . 0.967 no
C171 H1712 . 0.975 no
C172 C173 . 1.515(9) yes
C172 H1721 . 0.982 no
C172 H1722 . 0.975 no
C173 C174 . 1.509(10) yes
C173 H1732 . 0.964 no
C173 H1731 . 0.969 no
C174 C175 . 1.529(9) yes
C174 H1741 . 0.973 no
C174 H1742 . 0.976 no
C175 H1751 . 0.967 no
C175 H1752 . 0.967 no
C175 H1753 . 0.967 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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 H22 O47 4_555 175.40(9) 0.964 2.560 3.522(9) yes
C33 H331 O29 2_766 144.86(8) 0.984 2.514 3.366(9) yes
C65 H651 O11 4_645 123.33(8) 0.921 2.500 3.103(9) yes
C66 H661 O11 4_645 142.46(9) 0.958 2.520 3.332(9) yes
C66 H662 O26 . 149.77(8) 0.948 2.561 3.414(9) yes
C66 H663 O32 . 155.39(8) 0.951 2.580 3.467(9) yes
C73 H1731 C75 . 136(3) 0.832 1.797 2.467(9) yes
C75 H753 C51 4_655 126.9(7) 0.950 2.530 3.192(9) yes
