#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515513.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_1515513
loop_
_publ_author_name
'Serpell, Christopher J.'
'Cookson, James'
'Thompson, Amber L.'
'Beer, Paul D.'
_publ_section_title
;
 A dual-functional tetrakis-imidazolium macrocycle for supramolecular
 assembly
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              494
_journal_paper_doi               10.1039/c0sc00511h
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C40 H36 N8, 4(C7 H5 O2), 11.25(H2 O)'
_chemical_formula_sum            'C136 H157 N16 O38.5'
_chemical_formula_weight         2631.86
_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
_audit_creation_date             10-05-05
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                101.4334(8)
_cell_angle_beta                 93.1531(8)
_cell_angle_gamma                105.6044(9)
_cell_formula_units_Z            1
_cell_length_a                   9.1698(2)
_cell_length_b                   16.1629(3)
_cell_length_c                   23.2751(5)
_cell_measurement_reflns_used    11585
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     3235.03(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42347
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.634
_diffrn_reflns_theta_min         5.099
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1393.019
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9619
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         9654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.0006531
_refine_ls_shift/su_mean         0.0000554
_refine_ls_structure_factor_coef Fsqd
_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:
17.2 26.0 12.8 3.32
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1551
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1551
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6781
_reflns_number_total             21249
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.37
_oxford_diffrn_Wilson_scale      29.16
_oxford_refine_ls_r_factor_ref   0.0833
_oxford_refine_ls_scale          0.22556(18)
_oxford_reflns_number_all        9654
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 5973
_cod_data_source_file            c0sc00511h.txt
_cod_data_source_block           1.BzO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C136 H157.00 N16 O38.50'
_cod_database_code               1515513
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.4539(3) 0.79851(16) 0.62236(11) 0.0416 1.0000 Uani . . . .
C2 C 1.4855(4) 0.8644(2) 0.59930(18) 0.0414 1.0000 Uani . . . .
O3 O 1.4161(3) 0.9229(2) 0.60774(17) 0.0685 1.0000 Uani . . . .
C4 C 1.6132(4) 0.8757(2) 0.56115(15) 0.0367 1.0000 Uani . . . .
C5 C 1.7049(4) 0.8191(2) 0.55579(15) 0.0391 1.0000 Uani . . . .
C6 C 1.8255(5) 0.8318(3) 0.52115(18) 0.0563 1.0000 Uani . . . .
C7 C 1.8498(6) 0.8998(4) 0.49124(19) 0.0744 1.0000 Uani . . . .
C8 C 1.7587(6) 0.9554(4) 0.4967(2) 0.0688 1.0000 Uani . . . .
C9 C 1.6418(5) 0.9440(3) 0.53167(18) 0.0529 1.0000 Uani . . . .
O10 O 1.8792(3) 1.22395(15) 0.87437(10) 0.0376 1.0000 Uani . . . .
C11 C 1.9236(4) 1.2991(2) 0.90897(14) 0.0301 1.0000 Uani . . . .
O12 O 1.8462(3) 1.35383(15) 0.91495(11) 0.0365 1.0000 Uani . . . .
C13 C 2.0784(4) 1.3261(2) 0.94421(14) 0.0268 1.0000 Uani . . . .
C14 C 2.1388(4) 1.4118(2) 0.97803(14) 0.0293 1.0000 Uani . . . .
C15 C 2.2840(4) 1.4391(2) 1.00784(15) 0.0341 1.0000 Uani . . . .
C16 C 2.3713(4) 1.3809(2) 1.00522(14) 0.0336 1.0000 Uani . . . .
C17 C 2.3107(4) 1.2943(2) 0.97321(15) 0.0337 1.0000 Uani . . . .
C18 C 2.1660(4) 1.2676(2) 0.94291(14) 0.0295 1.0000 Uani . . . .
O20 O 0.8473(3) 0.57184(18) 0.71979(11) 0.0515 1.0000 Uani . . . .
C20 C 0.7255(4) 0.5450(2) 0.68584(15) 0.0414 1.0000 Uani . . . .
O21 O 0.6358(4) 0.59090(18) 0.68065(12) 0.0611 1.0000 Uani . . . .
C22 C 0.6807(4) 0.4519(2) 0.64863(14) 0.0296 1.0000 Uani . . . .
C23 C 0.5918(4) 0.4314(2) 0.59418(15) 0.0329 1.0000 Uani . . . .
C24 C 0.5438(4) 0.3459(2) 0.56124(15) 0.0383 1.0000 Uani . . . .
C25 C 0.5802(4) 0.2791(2) 0.58232(16) 0.0427 1.0000 Uani . . . .
C26 C 0.6695(4) 0.2983(2) 0.63624(16) 0.0407 1.0000 Uani . . . .
C27 C 0.7207(4) 0.3846(2) 0.66891(15) 0.0353 1.0000 Uani . . . .
O28 O 1.2337(3) 0.92215(15) 0.77708(10) 0.0351 1.0000 Uani . . . .
C29 C 1.1335(3) 0.9291(2) 0.81084(14) 0.0271 1.0000 Uani . . . .
O30 O 1.0711(3) 0.99047(14) 0.81665(10) 0.0351 1.0000 Uani . . . .
C31 C 1.0843(3) 0.8610(2) 0.84719(14) 0.0270 1.0000 Uani . . . .
C32 C 1.0200(4) 0.8805(2) 0.89922(15) 0.0306 1.0000 Uani . . . .
C33 C 0.9755(4) 0.8178(2) 0.93280(15) 0.0348 1.0000 Uani . . . .
C34 C 0.9920(4) 0.7341(2) 0.91378(16) 0.0382 1.0000 Uani . . . .
C35 C 1.0551(4) 0.7142(2) 0.86212(16) 0.0362 1.0000 Uani . . . .
C36 C 1.1029(4) 0.7770(2) 0.82909(15) 0.0314 1.0000 Uani . . . .
N37 N 0.5874(3) 0.67069(16) 0.84452(11) 0.0255 1.0000 Uani . . . .
C38 C 0.6879(4) 0.7147(2) 0.81123(15) 0.0302 1.0000 Uani . . . .
C39 C 0.6879(4) 0.7998(2) 0.82485(14) 0.0288 1.0000 Uani . . . .
N40 N 0.5861(3) 0.80687(16) 0.86600(11) 0.0251 1.0000 Uani . . . .
C41 C 0.5275(3) 0.72805(19) 0.87761(13) 0.0242 1.0000 Uani . . . .
C42 C 0.5485(4) 0.8889(2) 0.89265(14) 0.0285 1.0000 Uani . . . .
C43 C 0.5365(4) 0.89480(19) 0.95757(14) 0.0263 1.0000 Uani . . . .
C44 C 0.6666(4) 0.9280(2) 0.99846(14) 0.0281 1.0000 Uani . . . .
C45 C 0.6560(4) 0.9284(2) 1.05750(14) 0.0295 1.0000 Uani . . . .
C46 C 0.5153(3) 0.89547(19) 1.07694(14) 0.0253 1.0000 Uani . . . .
C47 C 0.3857(4) 0.8643(2) 1.03670(14) 0.0287 1.0000 Uani . . . .
C48 C 0.3956(4) 0.8636(2) 0.97737(14) 0.0286 1.0000 Uani . . . .
C49 C 0.5048(4) 0.8919(2) 1.14129(14) 0.0278 1.0000 Uani . . . .
N50 N 0.4371(3) 0.17917(16) 0.84396(11) 0.0261 1.0000 Uani . . . .
C51 C 0.2926(4) 0.1685(2) 0.81665(13) 0.0272 1.0000 Uani . . . .
C52 C 0.2845(3) 0.24927(19) 0.81258(13) 0.0260 1.0000 Uani . . . .
N53 N 0.4247(3) 0.30829(16) 0.83702(11) 0.0240 1.0000 Uani . . . .
C54 C 0.5148(4) 0.2639(2) 0.85616(13) 0.0252 1.0000 Uani . . . .
C55 C 0.4681(4) 0.40138(19) 0.83991(13) 0.0248 1.0000 Uani . . . .
C56 C 0.3592(3) 0.4461(2) 0.84948(13) 0.0267 1.0000 Uani . . . .
C57 C 0.3987(4) 0.5349(2) 0.84964(14) 0.0282 1.0000 Uani . . . .
C58 C 0.5471(3) 0.57773(19) 0.84246(13) 0.0249 1.0000 Uani . . . .
C59 C 0.6559(4) 0.5330(2) 0.83344(14) 0.0287 1.0000 Uani . . . .
C60 C 0.6154(4) 0.4435(2) 0.83128(14) 0.0286 1.0000 Uani . . . .
N61 N 1.0244(3) 0.91339(16) 0.66793(11) 0.0257 1.0000 Uani . . . .
C62 C 1.1030(4) 0.8568(2) 0.64883(14) 0.0279 1.0000 Uani . . . .
N63 N 1.0283(3) 0.77887(16) 0.65775(11) 0.0278 1.0000 Uani . . . .
C64 C 0.8981(4) 0.7853(2) 0.68322(14) 0.0293 1.0000 Uani . . . .
C65 C 0.8960(4) 0.8697(2) 0.68992(14) 0.0303 1.0000 Uani . . . .
C66 C 1.0736(4) 0.6966(2) 0.63944(14) 0.0306 1.0000 Uani . . . .
C67 C 1.0175(4) 0.65356(19) 0.57511(14) 0.0270 1.0000 Uani . . . .
C68 C 0.8627(4) 0.6175(2) 0.55635(14) 0.0337 1.0000 Uani . . . .
C69 C 0.8129(4) 0.5796(2) 0.49753(15) 0.0357 1.0000 Uani . . . .
C70 C 0.9164(4) 0.57820(19) 0.45566(14) 0.0278 1.0000 Uani . . . .
C71 C 1.0700(4) 0.6133(2) 0.47491(15) 0.0354 1.0000 Uani . . . .
C72 C 1.1205(4) 0.6509(2) 0.53414(16) 0.0374 1.0000 Uani . . . .
C73 C 0.8622(4) 0.5413(2) 0.39120(14) 0.0339 1.0000 Uani . . . .
N74 N 1.1898(3) 1.39361(16) 0.63557(11) 0.0273 1.0000 Uani . . . .
C75 C 1.3195(4) 1.4117(2) 0.67412(14) 0.0304 1.0000 Uani . . . .
C76 C 1.3260(4) 1.3351(2) 0.68687(14) 0.0284 1.0000 Uani . . . .
N77 N 1.1999(3) 1.27036(17) 0.65634(11) 0.0277 1.0000 Uani . . . .
C78 C 1.1189(4) 1.3080(2) 0.62556(15) 0.0315 1.0000 Uani . . . .
C79 C 1.1541(4) 1.1793(2) 0.66021(13) 0.0266 1.0000 Uani . . . .
C80 C 1.0018(4) 1.1366(2) 0.65989(15) 0.0328 1.0000 Uani . . . .
C81 C 0.9585(4) 1.0480(2) 0.66202(15) 0.0335 1.0000 Uani . . . .
C82 C 1.0695(4) 1.0051(2) 0.66614(13) 0.0260 1.0000 Uani . . . .
C83 C 1.2220(4) 1.0492(2) 0.66877(15) 0.0317 1.0000 Uani . . . .
C84 C 1.2653(4) 1.1365(2) 0.66450(14) 0.0310 1.0000 Uani . . . .
O85 O 0.8411(3) 1.04523(16) 0.86081(12) 0.0434 1.0000 Uani . . . .
O86 O 1.0134(3) 0.51128(15) 0.88075(11) 0.0419 1.0000 Uani . . . .
O87 O 1.2631(3) 0.63675(16) 0.96229(11) 0.0411 1.0000 Uani . . . .
O88 O 1.4175(3) 0.82495(16) 0.74021(11) 0.0411 1.0000 Uani . . . .
O89 O 1.0812(3) 0.51786(16) 0.75928(11) 0.0472 1.0000 Uani . . . .
O90 O 0.9580(3) 0.66406(17) 0.24539(12) 0.0477 1.0000 Uani . . . .
O91 O 0.7443(3) 0.24845(17) 0.77040(11) 0.0466 1.0000 Uani . . . .
O92 O 0.6709(3) 0.97642(16) 0.75235(12) 0.0454 1.0000 Uani . . . .
O93 O 0.3461(3) 0.64090(18) 0.73606(13) 0.0577 1.0000 Uani . . . .
O94 O 1.6148(3) 1.0870(2) 0.68314(16) 0.0676 1.0000 Uani . . . 4
O95 O 0.4674(6) 0.6220(3) 0.5859(3) 0.0436 0.626(15) Uani . P . 1
O96 O 0.4309(9) 0.6258(5) 0.6277(7) 0.0596 0.374(15) Uani . P . 2
O98 O 0.8125(15) 0.1645(8) 0.5312(7) 0.0742 0.251(11) Uani . P 1 1
H51 H 1.6865 0.7725 0.5762 0.0466 1.0000 Uiso R . . .
H61 H 1.8882 0.7941 0.5180 0.0686 1.0000 Uiso R . . .
H71 H 1.9298 0.9079 0.4682 0.0882 1.0000 Uiso R . . .
H81 H 1.7761 1.0015 0.4764 0.0838 1.0000 Uiso R . . .
H91 H 1.5807 0.9823 0.5350 0.0650 1.0000 Uiso R . . .
H141 H 2.0791 1.4514 0.9804 0.0339 1.0000 Uiso R . . .
H151 H 2.3251 1.4980 1.0294 0.0404 1.0000 Uiso R . . .
H161 H 2.4705 1.3987 1.0242 0.0406 1.0000 Uiso R . . .
H171 H 2.3682 1.2545 0.9725 0.0411 1.0000 Uiso R . . .
H181 H 2.1255 1.2089 0.9211 0.0357 1.0000 Uiso R . . .
H231 H 0.5627 0.4768 0.5803 0.0392 1.0000 Uiso R . . .
H241 H 0.4865 0.3327 0.5246 0.0468 1.0000 Uiso R . . .
H251 H 0.5449 0.2209 0.5604 0.0503 1.0000 Uiso R . . .
H261 H 0.6943 0.2526 0.6507 0.0491 1.0000 Uiso R . . .
H271 H 0.7799 0.3974 0.7046 0.0428 1.0000 Uiso R . . .
H321 H 1.0063 0.9371 0.9114 0.0365 1.0000 Uiso R . . .
H331 H 0.9355 0.8321 0.9688 0.0418 1.0000 Uiso R . . .
H341 H 0.9604 0.6911 0.9361 0.0457 1.0000 Uiso R . . .
H351 H 1.0682 0.6567 0.8487 0.0430 1.0000 Uiso R . . .
H361 H 1.1483 0.7629 0.7937 0.0366 1.0000 Uiso R . . .
H381 H 0.7440 0.6891 0.7857 0.0372 1.0000 Uiso R . . .
H391 H 0.7437 0.8482 0.8098 0.0339 1.0000 Uiso R . . .
H411 H 0.4578 0.7140 0.9046 0.0300 1.0000 Uiso R . . .
H421 H 0.6290 0.9390 0.8861 0.0338 1.0000 Uiso R . . .
H422 H 0.4513 0.8874 0.8718 0.0347 1.0000 Uiso R . . .
H441 H 0.7623 0.9512 0.9853 0.0347 1.0000 Uiso R . . .
H451 H 0.7410 0.9502 1.0847 0.0356 1.0000 Uiso R . . .
H471 H 0.2896 0.8426 1.0498 0.0351 1.0000 Uiso R . . .
H481 H 0.3067 0.8408 0.9501 0.0345 1.0000 Uiso R . . .
H492 H 0.5650 0.9473 1.1666 0.0322 1.0000 Uiso R . . .
H491 H 0.3995 0.8796 1.1490 0.0327 1.0000 Uiso R . . .
H511 H 0.2179 0.1140 0.8051 0.0334 1.0000 Uiso R . . .
H521 H 0.2023 0.2654 0.7969 0.0336 1.0000 Uiso R . . .
H541 H 0.6158 0.2876 0.8738 0.0302 1.0000 Uiso R . . .
H561 H 0.2598 0.4167 0.8555 0.0308 1.0000 Uiso R . . .
H571 H 0.3264 0.5661 0.8533 0.0343 1.0000 Uiso R . . .
H591 H 0.7551 0.5634 0.8285 0.0357 1.0000 Uiso R . . .
H601 H 0.6847 0.4119 0.8243 0.0340 1.0000 Uiso R . . .
H621 H 1.1949 0.8698 0.6321 0.0338 1.0000 Uiso R . . .
H641 H 0.8286 0.7384 0.6940 0.0358 1.0000 Uiso R . . .
H651 H 0.8213 0.8957 0.7061 0.0364 1.0000 Uiso R . . .
H662 H 1.1845 0.7132 0.6456 0.0367 1.0000 Uiso R . . .
H661 H 1.0278 0.6571 0.6646 0.0365 1.0000 Uiso R . . .
H681 H 0.7925 0.6195 0.5839 0.0411 1.0000 Uiso R . . .
H691 H 0.7084 0.5532 0.4849 0.0436 1.0000 Uiso R . . .
H711 H 1.1414 0.6102 0.4472 0.0442 1.0000 Uiso R . . .
H721 H 1.2256 0.6757 0.5465 0.0460 1.0000 Uiso R . . .
H731 H 0.9441 0.5269 0.3705 0.0401 1.0000 Uiso R . . .
H732 H 0.7771 0.4900 0.3864 0.0391 1.0000 Uiso R . . .
H751 H 1.3870 1.4674 0.6873 0.0366 1.0000 Uiso R . . .
H761 H 1.4015 1.3247 0.7111 0.0340 1.0000 Uiso R . . .
H781 H 1.0278 1.2793 0.6022 0.0377 1.0000 Uiso R . . .
H801 H 0.9282 1.1667 0.6592 0.0392 1.0000 Uiso R . . .
H811 H 0.8554 1.0179 0.6597 0.0402 1.0000 Uiso R . . .
H831 H 1.2957 1.0198 0.6738 0.0380 1.0000 Uiso R . . .
H841 H 1.3695 1.1669 0.6645 0.0376 1.0000 Uiso R . . .
H862 H 1.0291 0.5025 0.8452 0.0647 1.0000 Uiso R . . .
H882 H 1.3544 0.8543 0.7502 0.0630 1.0000 Uiso R . . .
H901 H 0.9455 0.6085 0.2416 0.0734 1.0000 Uiso R . . .
H851 H 0.8605 1.1003 0.8624 0.0683 1.0000 Uiso R . . .
H872 H 1.2394 0.6436 0.9965 0.0639 1.0000 Uiso R . . .
H881 H 1.4200 0.8257 0.7042 0.0635 1.0000 Uiso R . . .
H911 H 0.7781 0.2318 0.7995 0.0727 1.0000 Uiso R . . .
H921 H 0.5929 0.9336 0.7548 0.0692 1.0000 Uiso R . . .
H891 H 1.1642 0.5511 0.7530 0.0726 1.0000 Uiso R . . .
H861 H 0.9587 0.4676 0.8907 0.0641 1.0000 Uiso R . . .
H852 H 0.9145 1.0260 0.8490 0.0681 1.0000 Uiso R . . .
H902 H 1.0496 0.6903 0.2397 0.0734 1.0000 Uiso R . . .
H892 H 1.0109 0.5343 0.7437 0.0727 1.0000 Uiso R . . .
H922 H 0.7179 0.9999 0.7867 0.0700 1.0000 Uiso R . . .
H912 H 0.7032 0.1981 0.7471 0.0726 1.0000 Uiso R . . .
H871 H 1.1843 0.6011 0.9421 0.0643 1.0000 Uiso R . . .
H951 H 0.5036 0.6067 0.6137 0.0688 0.626(15) Uiso R P . 1
H952 H 0.4825 0.6773 0.5978 0.0687 0.626(15) Uiso R P . 1
H961 H 0.5128 0.6202 0.6395 0.0581 0.374(15) Uiso R P . 2
H962 H 0.4043 0.6680 0.6169 0.0583 0.374(15) Uiso R P . 2
H931 H 0.3667 0.6959 0.7377 0.0643 1.0000 Uiso R . . .
H932 H 0.3732 0.6364 0.7015 0.0643 1.0000 Uiso R . . .
H941 H 1.6321 1.0529 0.7045 0.0801 1.0000 Uiso R . . 4
H942 H 1.5573 1.0395 0.6614 0.0801 1.0000 Uiso R . . 4
H981 H 0.7581 0.1437 0.4980 0.0870 0.251(11) Uiso R P 1 1
H982 H 0.7735 0.1492 0.5611 0.0870 0.251(11) Uiso R P 1 1
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 0.0033 0.0016 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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 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 0.0106 0.0060 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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . C2 O3 . 122.8(3) yes
O1 . C2 C4 . 119.0(3) yes
O3 . C2 C4 . 118.2(3) yes
C2 . C4 C5 . 120.7(3) yes
C2 . C4 C9 . 119.7(3) yes
C5 . C4 C9 . 119.5(4) yes
C4 . C5 C6 . 120.0(4) yes
C4 . C5 H51 . 120.0 no
C6 . C5 H51 . 120.0 no
C5 . C6 C7 . 119.3(4) yes
C5 . C6 H61 . 119.9 no
C7 . C6 H61 . 120.8 no
C6 . C7 C8 . 120.4(4) yes
C6 . C7 H71 . 119.1 no
C8 . C7 H71 . 120.4 no
C7 . C8 C9 . 120.3(5) yes
C7 . C8 H81 . 120.0 no
C9 . C8 H81 . 119.8 no
C4 . C9 C8 . 120.5(5) yes
C4 . C9 H91 . 120.1 no
C8 . C9 H91 . 119.4 no
O10 . C11 O12 . 123.6(3) yes
O10 . C11 C13 . 118.4(3) yes
O12 . C11 C13 . 118.0(3) yes
C11 . C13 C14 . 120.3(3) yes
C11 . C13 C18 . 121.3(3) yes
C14 . C13 C18 . 118.4(3) yes
C13 . C14 C15 . 121.0(3) yes
C13 . C14 H141 . 119.2 no
C15 . C14 H141 . 119.8 no
C14 . C15 C16 . 120.0(3) yes
C14 . C15 H151 . 120.2 no
C16 . C15 H151 . 119.7 no
C15 . C16 C17 . 119.6(3) yes
C15 . C16 H161 . 121.1 no
C17 . C16 H161 . 119.3 no
C16 . C17 C18 . 120.2(3) yes
C16 . C17 H171 . 119.6 no
C18 . C17 H171 . 120.2 no
C13 . C18 C17 . 120.8(3) yes
C13 . C18 H181 . 119.3 no
C17 . C18 H181 . 119.9 no
O20 . C20 O21 . 123.9(4) yes
O20 . C20 C22 . 118.9(4) yes
O21 . C20 C22 . 117.3(3) yes
C20 . C22 C23 . 120.1(3) yes
C20 . C22 C27 . 121.0(3) yes
C23 . C22 C27 . 118.8(3) yes
C22 . C23 C24 . 120.6(3) yes
C22 . C23 H231 . 119.3 no
C24 . C23 H231 . 120.0 no
C23 . C24 C25 . 120.3(3) yes
C23 . C24 H241 . 120.4 no
C25 . C24 H241 . 119.3 no
C24 . C25 C26 . 119.8(3) yes
C24 . C25 H251 . 120.1 no
C26 . C25 H251 . 120.0 no
C25 . C26 C27 . 119.9(3) yes
C25 . C26 H261 . 119.9 no
C27 . C26 H261 . 120.2 no
C22 . C27 C26 . 120.4(3) yes
C22 . C27 H271 . 119.5 no
C26 . C27 H271 . 120.0 no
O28 . C29 O30 . 123.8(3) yes
O28 . C29 C31 . 118.8(3) yes
O30 . C29 C31 . 117.4(3) yes
C29 . C31 C32 . 120.8(3) yes
C29 . C31 C36 . 120.3(3) yes
C32 . C31 C36 . 118.9(3) yes
C31 . C32 C33 . 120.7(3) yes
C31 . C32 H321 . 119.1 no
C33 . C32 H321 . 120.2 no
C32 . C33 C34 . 119.8(3) yes
C32 . C33 H331 . 120.3 no
C34 . C33 H331 . 119.8 no
C33 . C34 C35 . 119.8(3) yes
C33 . C34 H341 . 120.1 no
C35 . C34 H341 . 120.1 no
C34 . C35 C36 . 120.7(3) yes
C34 . C35 H351 . 120.6 no
C36 . C35 H351 . 118.7 no
C31 . C36 C35 . 120.1(3) yes
C31 . C36 H361 . 119.9 no
C35 . C36 H361 . 120.1 no
C38 . N37 C41 . 108.9(2) yes
C38 . N37 C58 . 126.1(3) yes
C41 . N37 C58 . 125.0(3) yes
N37 . C38 C39 . 107.0(3) yes
N37 . C38 H381 . 124.5 no
C39 . C38 H381 . 128.5 no
C38 . C39 N40 . 107.3(3) yes
C38 . C39 H391 . 129.2 no
N40 . C39 H391 . 123.5 no
C39 . N40 C41 . 108.7(3) yes
C39 . N40 C42 . 125.6(3) yes
C41 . N40 C42 . 125.7(3) yes
N37 . C41 N40 . 108.2(3) yes
N37 . C41 H411 . 124.8 no
N40 . C41 H411 . 127.0 no
N40 . C42 C43 . 110.2(2) yes
N40 . C42 H421 . 107.9 no
C43 . C42 H421 . 111.1 no
N40 . C42 H422 . 107.7 no
C43 . C42 H422 . 110.9 no
H421 . C42 H422 . 109.0 no
C42 . C43 C44 . 120.6(3) yes
C42 . C43 C48 . 120.3(3) yes
C44 . C43 C48 . 119.0(3) yes
C43 . C44 C45 . 120.4(3) yes
C43 . C44 H441 . 119.2 no
C45 . C44 H441 . 120.4 no
C44 . C45 C46 . 120.5(3) yes
C44 . C45 H451 . 120.9 no
C46 . C45 H451 . 118.6 no
C45 . C46 C47 . 119.2(3) yes
C45 . C46 C49 . 120.4(3) yes
C47 . C46 C49 . 120.3(3) yes
C46 . C47 C48 . 120.6(3) yes
C46 . C47 H471 . 119.6 no
C48 . C47 H471 . 119.8 no
C43 . C48 C47 . 120.3(3) yes
C43 . C48 H481 . 119.7 no
C47 . C48 H481 . 119.9 no
C46 . C49 N50 2_667 111.2(2) yes
C46 . C49 H492 . 110.2 no
N50 2_667 C49 H492 . 108.0 no
C46 . C49 H491 . 109.8 no
N50 2_667 C49 H491 . 107.4 no
H492 . C49 H491 . 110.3 no
C49 2_667 N50 C51 . 125.8(3) yes
C49 2_667 N50 C54 . 124.9(3) yes
C51 . N50 C54 . 109.4(3) yes
N50 . C51 C52 . 107.0(3) yes
N50 . C51 H511 . 123.6 no
C52 . C51 H511 . 129.4 no
C51 . C52 N53 . 106.9(3) yes
C51 . C52 H521 . 128.8 no
N53 . C52 H521 . 124.4 no
C52 . N53 C54 . 109.0(2) yes
C52 . N53 C55 . 125.6(3) yes
C54 . N53 C55 . 125.3(3) yes
N53 . C54 N50 . 107.8(3) yes
N53 . C54 H541 . 126.6 no
N50 . C54 H541 . 125.6 no
N53 . C55 C56 . 118.7(3) yes
N53 . C55 C60 . 119.5(3) yes
C56 . C55 C60 . 121.8(3) yes
C55 . C56 C57 . 118.9(3) yes
C55 . C56 H561 . 120.8 no
C57 . C56 H561 . 120.3 no
C56 . C57 C58 . 119.5(3) yes
C56 . C57 H571 . 121.0 no
C58 . C57 H571 . 119.5 no
N37 . C58 C57 . 118.7(3) yes
N37 . C58 C59 . 119.8(3) yes
C57 . C58 C59 . 121.5(3) yes
C58 . C59 C60 . 119.2(3) yes
C58 . C59 H591 . 119.7 no
C60 . C59 H591 . 121.1 no
C55 . C60 C59 . 119.2(3) yes
C55 . C60 H601 . 119.9 no
C59 . C60 H601 . 120.9 no
C62 . N61 C65 . 109.0(3) yes
C62 . N61 C82 . 124.6(3) yes
C65 . N61 C82 . 126.4(3) yes
N61 . C62 N63 . 107.9(3) yes
N61 . C62 H621 . 126.1 no
N63 . C62 H621 . 126.0 no
C62 . N63 C64 . 109.3(3) yes
C62 . N63 C66 . 124.8(3) yes
C64 . N63 C66 . 125.8(3) yes
N63 . C64 C65 . 106.9(3) yes
N63 . C64 H641 . 124.2 no
C65 . C64 H641 . 128.9 no
N61 . C65 C64 . 106.8(3) yes
N61 . C65 H651 . 125.2 no
C64 . C65 H651 . 128.0 no
N63 . C66 C67 . 111.1(3) yes
N63 . C66 H662 . 106.8 no
C67 . C66 H662 . 110.2 no
N63 . C66 H661 . 106.8 no
C67 . C66 H661 . 110.2 no
H662 . C66 H661 . 111.7 no
C66 . C67 C68 . 120.8(3) yes
C66 . C67 C72 . 120.1(3) yes
C68 . C67 C72 . 119.1(3) yes
C67 . C68 C69 . 120.3(3) yes
C67 . C68 H681 . 119.4 no
C69 . C68 H681 . 120.3 no
C68 . C69 C70 . 120.9(3) yes
C68 . C69 H691 . 120.4 no
C70 . C69 H691 . 118.7 no
C69 . C70 C71 . 118.3(3) yes
C69 . C70 C73 . 121.1(3) yes
C71 . C70 C73 . 120.7(3) yes
C70 . C71 C72 . 121.0(3) yes
C70 . C71 H711 . 119.0 no
C72 . C71 H711 . 120.0 no
C71 . C72 C67 . 120.5(3) yes
C71 . C72 H721 . 120.0 no
C67 . C72 H721 . 119.5 no
C70 . C73 N74 2_776 110.7(3) yes
C70 . C73 H731 . 110.1 no
N74 2_776 C73 H731 . 108.6 no
C70 . C73 H732 . 109.8 no
N74 2_776 C73 H732 . 107.4 no
H731 . C73 H732 . 110.3 no
C73 2_776 N74 C75 . 125.9(3) yes
C73 2_776 N74 C78 . 125.3(3) yes
C75 . N74 C78 . 108.7(3) yes
N74 . C75 C76 . 107.2(3) yes
N74 . C75 H751 . 123.9 no
C76 . C75 H751 . 129.0 no
C75 . C76 N77 . 107.5(3) yes
C75 . C76 H761 . 128.4 no
N77 . C76 H761 . 124.1 no
C76 . N77 C78 . 108.1(3) yes
C76 . N77 C79 . 126.7(3) yes
C78 . N77 C79 . 125.0(3) yes
N77 . C78 N74 . 108.6(3) yes
N77 . C78 H781 . 125.5 no
N74 . C78 H781 . 126.0 no
N77 . C79 C80 . 119.8(3) yes
N77 . C79 C84 . 118.8(3) yes
C80 . C79 C84 . 121.3(3) yes
C79 . C80 C81 . 119.3(3) yes
C79 . C80 H801 . 120.9 no
C81 . C80 H801 . 119.8 no
C80 . C81 C82 . 119.4(3) yes
C80 . C81 H811 . 119.8 no
C82 . C81 H811 . 120.9 no
N61 . C82 C81 . 119.2(3) yes
N61 . C82 C83 . 119.7(3) yes
C81 . C82 C83 . 121.0(3) yes
C82 . C83 C84 . 119.8(3) yes
C82 . C83 H831 . 119.8 no
C84 . C83 H831 . 120.5 no
C79 . C84 C83 . 119.1(3) yes
C79 . C84 H841 . 120.2 no
C83 . C84 H841 . 120.7 no
H851 . O85 H852 . 111.1 no
H862 . O86 H861 . 114.6 no
H872 . O87 H871 . 103.7 no
H882 . O88 H881 . 102.2 no
H891 . O89 H892 . 106.2 no
H901 . O90 H902 . 110.7 no
H911 . O91 H912 . 99.5 no
H921 . O92 H922 . 108.8 no
H931 . O93 H932 . 86.3 no
H941 . O94 H942 . 83.5 no
H951 . O95 H952 . 104.7 no
H961 . O96 H962 . 133.5 no
H981 . O98 H982 . 117.1 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
O1 C2 . 1.258(4) yes
C2 O3 . 1.266(4) yes
C2 C4 . 1.502(5) yes
C4 C5 . 1.392(5) yes
C4 C9 . 1.386(5) yes
C5 C6 . 1.399(5) yes
C5 H51 . 0.952 no
C6 C7 . 1.389(7) yes
C6 H61 . 0.939 no
C7 C8 . 1.376(8) yes
C7 H71 . 0.928 no
C8 C9 . 1.376(7) yes
C8 H81 . 0.943 no
C9 H91 . 0.936 no
O10 C11 . 1.264(4) yes
C11 O12 . 1.267(4) yes
C11 C13 . 1.509(5) yes
C13 C14 . 1.398(4) yes
C13 C18 . 1.393(4) yes
C14 C15 . 1.382(5) yes
C14 H141 . 0.943 no
C15 C16 . 1.385(5) yes
C15 H151 . 0.946 no
C16 C17 . 1.395(5) yes
C16 H161 . 0.932 no
C17 C18 . 1.383(5) yes
C17 H171 . 0.934 no
C18 H181 . 0.945 no
O20 C20 . 1.251(4) yes
C20 O21 . 1.263(5) yes
C20 C22 . 1.514(5) yes
C22 C23 . 1.398(5) yes
C22 C27 . 1.392(5) yes
C23 C24 . 1.381(5) yes
C23 H231 . 0.951 no
C24 C25 . 1.380(5) yes
C24 H241 . 0.931 no
C25 C26 . 1.392(5) yes
C25 H251 . 0.936 no
C26 C27 . 1.390(5) yes
C26 H261 . 0.945 no
C27 H271 . 0.922 no
O28 C29 . 1.255(4) yes
C29 O30 . 1.261(4) yes
C29 C31 . 1.508(4) yes
C31 C32 . 1.393(5) yes
C31 C36 . 1.398(5) yes
C32 C33 . 1.390(5) yes
C32 H321 . 0.947 no
C33 C34 . 1.388(5) yes
C33 H331 . 0.945 no
C34 C35 . 1.381(5) yes
C34 H341 . 0.942 no
C35 C36 . 1.386(5) yes
C35 H351 . 0.962 no
C36 H361 . 0.957 no
N37 C38 . 1.379(4) yes
N37 C41 . 1.339(4) yes
N37 C58 . 1.438(4) yes
C38 C39 . 1.348(4) yes
C38 H381 . 0.917 no
C39 N40 . 1.384(4) yes
C39 H391 . 0.954 no
N40 C41 . 1.330(4) yes
N40 C42 . 1.485(4) yes
C41 H411 . 0.936 no
C42 C43 . 1.507(4) yes
C42 H421 . 0.982 no
C42 H422 . 0.984 no
C43 C44 . 1.395(5) yes
C43 C48 . 1.394(4) yes
C44 C45 . 1.382(5) yes
C44 H441 . 0.950 no
C45 C46 . 1.394(4) yes
C45 H451 . 0.917 no
C46 C47 . 1.382(4) yes
C46 C49 . 1.518(4) yes
C47 C48 . 1.387(5) yes
C47 H471 . 0.948 no
C48 H481 . 0.945 no
C49 N50 2_667 1.479(4) yes
C49 H492 . 0.971 no
C49 H491 . 0.967 no
N50 C51 . 1.389(4) yes
N50 C54 . 1.328(4) yes
C51 C52 . 1.349(4) yes
C51 H511 . 0.937 no
C52 N53 . 1.390(4) yes
C52 H521 . 0.939 no
N53 C54 . 1.342(4) yes
N53 C55 . 1.436(4) yes
C54 H541 . 0.937 no
C55 C56 . 1.385(4) yes
C55 C60 . 1.385(4) yes
C56 C57 . 1.382(4) yes
C56 H561 . 0.940 no
C57 C58 . 1.386(4) yes
C57 H571 . 0.932 no
C58 C59 . 1.383(4) yes
C59 C60 . 1.383(4) yes
C59 H591 . 0.936 no
C60 H601 . 0.918 no
N61 C62 . 1.335(4) yes
N61 C65 . 1.382(4) yes
N61 C82 . 1.438(4) yes
C62 N63 . 1.324(4) yes
C62 H621 . 0.939 no
N63 C64 . 1.381(4) yes
N63 C66 . 1.488(4) yes
C64 C65 . 1.348(5) yes
C64 H641 . 0.936 no
C65 H651 . 0.954 no
C66 C67 . 1.516(4) yes
C66 H662 . 0.974 no
C66 H661 . 0.978 no
C67 C68 . 1.389(5) yes
C67 C72 . 1.381(5) yes
C68 C69 . 1.381(5) yes
C68 H681 . 0.935 no
C69 C70 . 1.398(5) yes
C69 H691 . 0.941 no
C70 C71 . 1.381(5) yes
C70 C73 . 1.502(5) yes
C71 C72 . 1.390(5) yes
C71 H711 . 0.948 no
C72 H721 . 0.943 no
C73 N74 2_776 1.490(4) yes
C73 H731 . 0.969 no
C73 H732 . 0.957 no
N74 C75 . 1.377(4) yes
N74 C78 . 1.327(4) yes
C75 C76 . 1.345(5) yes
C75 H751 . 0.926 no
C76 N77 . 1.378(4) yes
C76 H761 . 0.939 no
N77 C78 . 1.339(4) yes
N77 C79 . 1.440(4) yes
C78 H781 . 0.922 no
C79 C80 . 1.380(5) yes
C79 C84 . 1.388(5) yes
C80 C81 . 1.390(5) yes
C80 H801 . 0.933 no
C81 C82 . 1.386(5) yes
C81 H811 . 0.933 no
C82 C83 . 1.380(4) yes
C83 C84 . 1.385(5) yes
C83 H831 . 0.938 no
C84 H841 . 0.950 no
O85 H851 . 0.853 no
O85 H852 . 0.851 no
O86 H862 . 0.839 no
O86 H861 . 0.832 no
O87 H872 . 0.831 no
O87 H871 . 0.841 no
O88 H882 . 0.855 no
O88 H881 . 0.843 no
O89 H891 . 0.844 no
O89 H892 . 0.850 no
O90 H901 . 0.859 no
O90 H902 . 0.863 no
O91 H911 . 0.850 no
O91 H912 . 0.858 no
O92 H921 . 0.865 no
O92 H922 . 0.850 no
O93 H931 . 0.850 no
O93 H932 . 0.850 no
O94 H941 . 0.850 no
O94 H942 . 0.850 no
O95 H951 . 0.821 no
O95 H952 . 0.853 no
O96 H961 . 0.819 no
O96 H962 . 0.860 no
O98 H981 . 0.850 no
O98 H982 . 0.850 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
C35 H351 O86 . 138 0.96 2.54 3.316(5) yes
C41 H411 O87 1_455 165 0.94 2.51 3.419(5) yes
C42 H421 O85 . 171 0.98 2.41 3.384(5) yes
C49 H492 O28 2_777 167 0.97 2.47 3.428(5) yes
C51 H511 O30 1_445 156 0.94 2.16 3.043(5) yes
C52 H521 O90 2_666 166 0.94 2.37 3.290(5) yes
C54 H541 O12 1_445 175 0.94 2.16 3.098(5) yes
C62 H621 O3 . 168 0.94 2.13 3.059(5) yes
C64 H641 O21 . 158 0.94 2.51 3.391(5) yes
C65 H651 O92 . 171 0.95 2.31 3.256(5) yes
C66 H661 O20 . 163 0.98 2.45 3.397(5) yes
C73 H732 O96 2_666 176 0.96 2.24 3.195(5) yes
C78 H781 O98 1_565 163 0.92 2.55 3.449(5) yes
C83 H831 O3 . 136 0.94 2.49 3.229(5) yes
O86 H862 O89 . 165 0.84 2.13 2.944(5) yes
O88 H882 O28 . 175 0.86 1.81 2.663(5) yes
O90 H901 O89 2_766 175 0.86 1.99 2.844(5) yes
O85 H851 O10 1_455 171 0.85 1.92 2.766(5) yes
O87 H872 O12 2_877 173 0.83 2.24 3.069(5) yes
O88 H881 O1 . 162 0.84 1.93 2.744(5) yes
O91 H911 O10 1_445 166 0.85 1.97 2.803(5) yes
O92 H921 O88 1_455 166 0.87 1.99 2.840(5) yes
O89 H891 O93 1_655 173 0.84 2.01 2.850(5) yes
O86 H861 O12 1_445 173 0.83 2.05 2.881(5) yes
O85 H852 O30 . 174 0.85 1.83 2.677(5) yes
O90 H902 O91 2_766 178 0.86 1.93 2.797(5) yes
O89 H892 O20 . 172 0.85 1.86 2.705(5) yes
O92 H922 O85 . 173 0.85 1.90 2.751(5) yes
O91 H912 O94 1_445 172 0.86 2.03 2.883(5) yes
O87 H871 O86 . 170 0.84 2.08 2.908(5) yes
O95 H951 O21 . 167 0.82 2.02 2.826(5) yes
O95 H952 O1 1_455 164 0.85 2.02 2.849(5) yes
O96 H961 O21 . 158 0.82 1.66 2.441(5) yes
O96 H962 O1 1_455 147 0.86 2.01 2.771(5) yes
O93 H931 O88 1_455 179 0.85 2.00 2.849(5) yes
O93 H932 O96 . 180 0.85 1.81 2.664(5) yes
O94 H941 O92 1_655 180 0.85 1.91 2.756(5) yes
O94 H942 O3 . 180 0.85 2.09 2.939(5) yes
