#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511012.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_4511012
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, Cl, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H85 Cl N5 O11.5'
_chemical_formula_weight         1071.79
_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                 95.2965(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.07160(10)
_cell_length_b                   14.45490(10)
_cell_length_c                   29.2252(3)
_cell_measurement_reflns_used    28426
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.6
_cell_measurement_theta_min      3.03
_cell_volume                     5919.13(8)
_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 0.996
_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  0.0284
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61607
_diffrn_reflns_theta_full        75.278
_diffrn_reflns_theta_max         76.814
_diffrn_reflns_theta_min         3.154
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.0002269
_refine_ls_shift/su_mean         0.0000191
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 4.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1626
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1625
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                10079
_reflns_number_total             12407
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.77
_oxford_diffrn_Wilson_scale      0.29
_oxford_refine_ls_r_factor_ref   0.0607
_oxford_refine_ls_scale          1.727(10)
_oxford_reflns_number_all        11315
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            cg500420u_si_001.cif
_cod_data_source_block           1.Cl.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_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C58 H85 Cl1 N5 O11.50'
_cod_database_code               4511012
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 0.53995(16) 0.25078(16) 0.36231(8) 0.0380 1.0000 Uani . . .
C2 C 0.62913(17) 0.1370(2) 0.31869(10) 0.0541 1.0000 Uani . . .
C3 C 0.5116(2) 0.08367(18) 0.37325(9) 0.0565 1.0000 Uani . . .
C4 C 0.53378(15) 0.15710(14) 0.33791(7) 0.0322 1.0000 Uani . . .
C5 C 0.45509(13) 0.15598(13) 0.29809(6) 0.0268 1.0000 Uani . . .
C6 C 0.43190(13) 0.07346(13) 0.27502(7) 0.0269 1.0000 Uani . . .
C7 C 0.35921(13) 0.06870(13) 0.23949(6) 0.0254 1.0000 Uani . . .
C8 C 0.30941(13) 0.14839(13) 0.22516(6) 0.0257 1.0000 Uani . . .
C9 C 0.33364(13) 0.23213(13) 0.24682(7) 0.0262 1.0000 Uani . . .
C10 C 0.40590(13) 0.23539(13) 0.28274(7) 0.0274 1.0000 Uani . . .
O11 O 0.39917(10) -0.08676(9) 0.22204(5) 0.0325 1.0000 Uani . . .
C12 C 0.33947(13) -0.02436(13) 0.21767(6) 0.0253 1.0000 Uani . . .
N13 N 0.25421(11) -0.03707(11) 0.19366(6) 0.0282 1.0000 Uani . . .
C14 C 0.23240(14) -0.12543(13) 0.17114(7) 0.0290 1.0000 Uani . . .
C15 C 0.14045(14) -0.12020(14) 0.14075(7) 0.0299 1.0000 Uani . . .
O16 O 0.06445(9) -0.11321(10) 0.16974(5) 0.0294 1.0000 Uani . . .
C17 C -0.02589(13) -0.11682(13) 0.14786(7) 0.0263 1.0000 Uani . . .
C18 C -0.10058(14) -0.12657(12) 0.17596(7) 0.0264 1.0000 Uani . . .
C19 C -0.19325(13) -0.13504(13) 0.15666(7) 0.0265 1.0000 Uani . . .
C20 C -0.21359(13) -0.13275(13) 0.10895(7) 0.0272 1.0000 Uani . . .
C21 C -0.14010(14) -0.12026(14) 0.08114(7) 0.0306 1.0000 Uani . . .
C22 C -0.04630(14) -0.11283(14) 0.10070(7) 0.0304 1.0000 Uani . . .
O23 O -0.30814(9) -0.14157(10) 0.09297(5) 0.0317 1.0000 Uani . . .
C24 C -0.32997(14) -0.13359(15) 0.04429(7) 0.0321 1.0000 Uani . . .
C25 C -0.43498(14) -0.14860(15) 0.03353(7) 0.0316 1.0000 Uani . . .
O26 O -0.48659(9) -0.07922(10) 0.05483(5) 0.0317 1.0000 Uani . . .
C27 C -0.58372(14) -0.07949(15) 0.03589(7) 0.0327 1.0000 Uani . . .
C28 C -0.64443(14) -0.02787(15) 0.06672(8) 0.0346 1.0000 Uani . . .
O29 O -0.62181(10) 0.06768(10) 0.06747(5) 0.0334 1.0000 Uani . . .
C30 C -0.68538(15) 0.11725(17) 0.09352(8) 0.0398 1.0000 Uani . . .
C31 C -0.65343(15) 0.21563(16) 0.09977(8) 0.0395 1.0000 Uani . . .
O32 O -0.56718(10) 0.21836(10) 0.12876(5) 0.0378 1.0000 Uani . . .
C33 C -0.54371(15) 0.30878(15) 0.14448(8) 0.0377 1.0000 Uani . . .
C34 C -0.44727(15) 0.30812(16) 0.17081(8) 0.0364 1.0000 Uani . . .
O35 O -0.37818(11) 0.30056(12) 0.13813(5) 0.0422 1.0000 Uani . . .
C36 C -0.28443(14) 0.31617(14) 0.15332(7) 0.0322 1.0000 Uani . . .
C37 C -0.22213(15) 0.32551(15) 0.11951(7) 0.0342 1.0000 Uani . . .
C38 C -0.12510(15) 0.33882(14) 0.13121(7) 0.0333 1.0000 Uani . . .
C39 C -0.09012(14) 0.34329(13) 0.17715(7) 0.0302 1.0000 Uani . . .
C40 C -0.15235(15) 0.33514(13) 0.21099(7) 0.0309 1.0000 Uani . . .
C41 C -0.24926(15) 0.32175(13) 0.19951(7) 0.0314 1.0000 Uani . . .
O42 O 0.00435(10) 0.35581(10) 0.19244(5) 0.0356 1.0000 Uani . . .
C43 C 0.06697(15) 0.38390(15) 0.15932(8) 0.0371 1.0000 Uani . . .
C44 C 0.16266(16) 0.40342(15) 0.18487(9) 0.0418 1.0000 Uani . . .
N45 N 0.20786(12) 0.31845(12) 0.20256(6) 0.0335 1.0000 Uani . . .
C46 C 0.28669(14) 0.32222(13) 0.23194(7) 0.0283 1.0000 Uani . . .
O47 O 0.32011(11) 0.39662(10) 0.24640(5) 0.0363 1.0000 Uani . . .
C51 C -0.1901(6) 0.4975(6) -0.0712(3) 0.2337 1.0000 Uani D U .
C52 C -0.2024(5) 0.4101(5) -0.0461(3) 0.1935 1.0000 Uani D U .
C53 C -0.1067(4) 0.3722(4) -0.0264(2) 0.1479 1.0000 Uani D U .
C54 C -0.1187(3) 0.2773(3) -0.00651(16) 0.1019 1.0000 Uani D U .
C55 C -0.0243(2) 0.2283(2) 0.00787(11) 0.0716 1.0000 Uani D U .
C56 C -0.0404(2) 0.1287(2) 0.02145(9) 0.0539 1.0000 Uani D U .
N57 N -0.08297(13) 0.12166(13) 0.06489(6) 0.0374 1.0000 Uani D U .
C58 C -0.17599(15) 0.10473(15) 0.06730(7) 0.0331 1.0000 Uani . U .
O59 O -0.23422(12) 0.09560(14) 0.03384(5) 0.0475 1.0000 Uani . . .
C60 C -0.20773(14) 0.09586(13) 0.11507(7) 0.0281 1.0000 Uani . . .
C61 C -0.14800(14) 0.11200(13) 0.15485(7) 0.0279 1.0000 Uani . . .
C62 C -0.18172(14) 0.10159(12) 0.19751(7) 0.0278 1.0000 Uani . . .
C63 C -0.27498(14) 0.07267(13) 0.19962(7) 0.0285 1.0000 Uani . . .
N64 N -0.33226(11) 0.05703(11) 0.16082(6) 0.0275 1.0000 Uani . . .
C65 C -0.30099(13) 0.06957(13) 0.11902(7) 0.0281 1.0000 Uani . . .
C66 C -0.43170(14) 0.02426(15) 0.16366(8) 0.0363 1.0000 Uani . . .
O67 O -0.16085(13) 0.12536(12) 0.27784(5) 0.0463 1.0000 Uani . . .
C68 C -0.12215(16) 0.12130(13) 0.24213(7) 0.0323 1.0000 Uani . . .
N69 N -0.02882(13) 0.13418(12) 0.23879(7) 0.0366 1.0000 Uani . . .
C70 C 0.04009(17) 0.15547(15) 0.27772(8) 0.0393 1.0000 Uani . . .
C71 C 0.10158(15) 0.07312(16) 0.29111(8) 0.0375 1.0000 Uani . . .
C72 C 0.18082(16) 0.08983(17) 0.32916(8) 0.0419 1.0000 Uani . . .
C73 C 0.14574(18) 0.10975(18) 0.37544(9) 0.0456 1.0000 Uani . . .
C74 C 0.2278(2) 0.1142(2) 0.41398(10) 0.0619 1.0000 Uani . . .
C75 C 0.1939(4) 0.1251(3) 0.46093(13) 0.0936 1.0000 Uani . . .
Cl1 Cl 0.09608(3) 0.13400(4) 0.147145(19) 0.0376 1.0000 Uani . . .
O103 O 0.5000 0.0000 0.5000 0.1268 1.0000 Uani DS U .
C101 C 0.4372(5) -0.1481(4) 0.4798(2) 0.1536 1.0000 Uani D U .
C102 C 0.5263(5) -0.0921(4) 0.4923(3) 0.1235 0.5000 Uani D U 1
C112 C 0.4165(5) -0.0478(4) 0.4834(4) 0.1558 0.5000 Uani D . 2
H11 H 0.4791 0.2625 0.3735 0.0554 1.0000 Uiso R . .
H12 H 0.5886 0.2480 0.3891 0.0545 1.0000 Uiso R . .
H13 H 0.5548 0.3006 0.3415 0.0553 1.0000 Uiso R . .
H23 H 0.6265 0.0726 0.3051 0.0804 1.0000 Uiso R . .
H22 H 0.6779 0.1365 0.3441 0.0794 1.0000 Uiso R . .
H21 H 0.6397 0.1870 0.2955 0.0802 1.0000 Uiso R . .
H33 H 0.5123 0.0249 0.3577 0.0865 1.0000 Uiso R . .
H32 H 0.5621 0.0884 0.3982 0.0856 1.0000 Uiso R . .
H31 H 0.4484 0.0956 0.3853 0.0873 1.0000 Uiso R . .
H61 H 0.4675 0.0163 0.2833 0.0311 1.0000 Uiso R . .
H81 H 0.2624 0.1452 0.2007 0.0298 1.0000 Uiso R . .
H101 H 0.4208 0.2934 0.2954 0.0308 1.0000 Uiso R . .
H141 H 0.2256 -0.1734 0.1933 0.0338 1.0000 Uiso R . .
H142 H 0.2856 -0.1404 0.1530 0.0343 1.0000 Uiso R . .
H151 H 0.1411 -0.0644 0.1219 0.0348 1.0000 Uiso R . .
H152 H 0.1305 -0.1746 0.1203 0.0345 1.0000 Uiso R . .
H181 H -0.0860 -0.1270 0.2078 0.0292 1.0000 Uiso R . .
H191 H -0.2473 -0.1412 0.1747 0.0314 1.0000 Uiso R . .
H211 H -0.1517 -0.1154 0.0498 0.0357 1.0000 Uiso R . .
H221 H 0.0027 -0.1001 0.0809 0.0358 1.0000 Uiso R . .
H241 H -0.3114 -0.0745 0.0331 0.0375 1.0000 Uiso R . .
H242 H -0.2972 -0.1827 0.0279 0.0374 1.0000 Uiso R . .
H252 H -0.4547 -0.2097 0.0437 0.0362 1.0000 Uiso R . .
H251 H -0.4506 -0.1428 0.0007 0.0375 1.0000 Uiso R . .
H272 H -0.6078 -0.1452 0.0341 0.0376 1.0000 Uiso R . .
H271 H -0.5895 -0.0502 0.0051 0.0380 1.0000 Uiso R . .
H281 H -0.6345 -0.0526 0.0988 0.0396 1.0000 Uiso R . .
H282 H -0.7101 -0.0353 0.0546 0.0406 1.0000 Uiso R . .
H301 H -0.6886 0.0894 0.1241 0.0472 1.0000 Uiso R . .
H302 H -0.7494 0.1160 0.0757 0.0473 1.0000 Uiso R . .
H311 H -0.7032 0.2496 0.1137 0.0457 1.0000 Uiso R . .
H312 H -0.6430 0.2463 0.0694 0.0465 1.0000 Uiso R . .
H332 H -0.5908 0.3291 0.1639 0.0449 1.0000 Uiso R . .
H331 H -0.5428 0.3510 0.1176 0.0448 1.0000 Uiso R . .
H342 H -0.4349 0.3663 0.1896 0.0428 1.0000 Uiso R . .
H341 H -0.4424 0.2544 0.1907 0.0433 1.0000 Uiso R . .
H371 H -0.2486 0.3234 0.0881 0.0396 1.0000 Uiso R . .
H381 H -0.0847 0.3432 0.1080 0.0396 1.0000 Uiso R . .
H401 H -0.1264 0.3415 0.2425 0.0358 1.0000 Uiso R . .
H411 H -0.2926 0.3140 0.2217 0.0376 1.0000 Uiso R . .
H431 H 0.0423 0.4402 0.1436 0.0433 1.0000 Uiso R . .
H432 H 0.0732 0.3335 0.1353 0.0424 1.0000 Uiso R . .
H441 H 0.1540 0.4429 0.2108 0.0503 1.0000 Uiso R . .
H442 H 0.2035 0.4329 0.1651 0.0509 1.0000 Uiso R . .
H521 H -0.2432 0.4213 -0.0200 0.2134 1.0000 Uiso R . .
H522 H -0.2346 0.3632 -0.0674 0.2140 1.0000 Uiso R . .
H532 H -0.0816 0.4116 -0.0006 0.1663 1.0000 Uiso R . .
H531 H -0.0640 0.3759 -0.0527 0.1653 1.0000 Uiso R . .
H542 H -0.1572 0.2830 0.0196 0.1193 1.0000 Uiso R . .
H541 H -0.1516 0.2422 -0.0335 0.1195 1.0000 Uiso R . .
H551 H 0.0171 0.2629 0.0323 0.0829 1.0000 Uiso R . .
H552 H 0.0127 0.2260 -0.0180 0.0832 1.0000 Uiso R . .
H561 H 0.0209 0.0966 0.0253 0.0637 1.0000 Uiso R . .
H562 H -0.0801 0.0955 -0.0008 0.0628 1.0000 Uiso R . .
H611 H -0.0851 0.1320 0.1522 0.0330 1.0000 Uiso R . .
H631 H -0.3003 0.0604 0.2270 0.0348 1.0000 Uiso R . .
H651 H -0.3446 0.0583 0.0924 0.0322 1.0000 Uiso R . .
H661 H -0.4462 -0.0235 0.1401 0.0530 1.0000 Uiso R . .
H663 H -0.4730 0.0773 0.1587 0.0544 1.0000 Uiso R . .
H662 H -0.4349 0.0014 0.1951 0.0532 1.0000 Uiso R . .
H701 H 0.0030 0.1701 0.3044 0.0438 1.0000 Uiso R . .
H702 H 0.0840 0.2068 0.2687 0.0465 1.0000 Uiso R . .
H711 H 0.0619 0.0220 0.3008 0.0439 1.0000 Uiso R . .
H712 H 0.1296 0.0539 0.2637 0.0446 1.0000 Uiso R . .
H722 H 0.2185 0.1450 0.3205 0.0509 1.0000 Uiso R . .
H721 H 0.2224 0.0337 0.3319 0.0489 1.0000 Uiso R . .
H731 H 0.1136 0.1691 0.3732 0.0517 1.0000 Uiso R . .
H732 H 0.0993 0.0599 0.3818 0.0530 1.0000 Uiso R . .
H741 H 0.2714 0.1654 0.4090 0.0728 1.0000 Uiso R . .
H742 H 0.2675 0.0514 0.4191 0.0682 1.0000 Uiso R . .
H751 H 0.2530 0.1261 0.4841 0.1385 1.0000 Uiso R . .
H752 H 0.1634 0.1888 0.4617 0.1379 1.0000 Uiso R . .
H753 H 0.1474 0.0741 0.4676 0.1381 1.0000 Uiso R . .
H1021 H 0.5602 -0.1194 0.5199 0.1362 0.5000 Uiso R . 1
H1022 H 0.5645 -0.0945 0.4663 0.1363 0.5000 Uiso R . 1
H1121 H 0.3669 -0.0403 0.5046 0.2016 0.5000 Uiso R . 2
H1122 H 0.3945 -0.0275 0.4530 0.2012 0.5000 Uiso R . 2
H451 H 0.1863 0.2661 0.1916 0.0399 1.0000 Uiso R . .
H571 H -0.0475 0.1294 0.0889 0.0448 1.0000 Uiso R . .
H691 H -0.0057 0.1286 0.2104 0.0442 1.0000 Uiso R . .
H131 H 0.2113 0.0082 0.1901 0.0333 1.0000 Uiso R . .
H511 H -0.2507 0.5201 -0.0832 0.2784 1.0000 Uiso R . .
H512 H -0.1599 0.5419 -0.0507 0.2784 1.0000 Uiso R . .
H513 H -0.1517 0.4865 -0.0957 0.2784 1.0000 Uiso R . .
H1011 H 0.4542 -0.2105 0.4744 0.1842 0.5000 Uiso R . 1
H1012 H 0.3974 -0.1457 0.5043 0.1842 0.5000 Uiso R . 1
H1013 H 0.4039 -0.1233 0.4528 0.1842 0.5000 Uiso R . 1
H1014 H 0.3807 -0.1798 0.4685 0.1842 0.5000 Uiso . . 2
H1015 H 0.4590 -0.1715 0.5093 0.1842 0.5000 Uiso . . 2
H1016 H 0.4851 -0.1573 0.4593 0.1842 0.5000 Uiso . . 2
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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 107.6 no
C4 . C1 H12 109.7 no
H11 . C1 H12 108.2 no
C4 . C1 H13 111.6 no
H11 . C1 H13 109.2 no
H12 . C1 H13 110.4 no
C4 . C2 H23 108.5 no
C4 . C2 H22 107.8 no
H23 . C2 H22 107.1 no
C4 . C2 H21 107.4 no
H23 . C2 H21 113.3 no
H22 . C2 H21 112.6 no
C4 . C3 H33 106.3 no
C4 . C3 H32 106.1 no
H33 . C3 H32 112.1 no
C4 . C3 H31 111.1 no
H33 . C3 H31 111.5 no
H32 . C3 H31 109.6 no
C3 . C4 C2 110.8(2) yes
C3 . C4 C1 107.77(19) yes
C2 . C4 C1 109.00(19) yes
C3 . C4 C5 109.11(17) yes
C2 . C4 C5 108.44(18) yes
C1 . C4 C5 111.71(17) yes
C4 . C5 C6 119.82(17) yes
C4 . C5 C10 122.63(17) yes
C6 . C5 C10 117.53(17) yes
C5 . C6 C7 121.78(17) yes
C5 . C6 H61 120.5 no
C7 . C6 H61 117.7 no
C6 . C7 C8 119.92(17) yes
C6 . C7 C12 117.09(16) yes
C8 . C7 C12 122.98(16) yes
C7 . C8 C9 119.12(17) yes
C7 . C8 H81 119.6 no
C9 . C8 H81 121.3 no
C8 . C9 C10 120.17(17) yes
C8 . C9 C46 122.51(17) yes
C10 . C9 C46 117.29(17) yes
C9 . C10 C5 121.40(17) yes
C9 . C10 H101 116.8 no
C5 . C10 H101 121.8 no
C7 . C12 O11 120.92(16) yes
C7 . C12 N13 117.67(16) yes
O11 . C12 N13 121.41(17) yes
C12 . N13 C14 119.74(16) yes
C12 . N13 H131 121.6 no
C14 . N13 H131 118.6 no
N13 . C14 C15 110.92(16) yes
N13 . C14 H141 111.1 no
C15 . C14 H141 107.5 no
N13 . C14 H142 107.3 no
C15 . C14 H142 110.6 no
H141 . C14 H142 109.5 no
C14 . C15 O16 107.70(16) yes
C14 . C15 H151 108.8 no
O16 . C15 H151 108.8 no
C14 . C15 H152 112.5 no
O16 . C15 H152 110.0 no
H151 . C15 H152 109.0 no
C15 . O16 C17 115.71(15) yes
O16 . C17 C18 116.40(17) yes
O16 . C17 C22 124.18(17) yes
C18 . C17 C22 119.41(17) yes
C17 . C18 C19 120.16(18) yes
C17 . C18 H181 118.6 no
C19 . C18 H181 121.3 no
C18 . C19 C20 120.36(18) yes
C18 . C19 H191 123.1 no
C20 . C19 H191 116.5 no
C19 . C20 C21 119.56(18) yes
C19 . C20 O23 116.06(17) yes
C21 . C20 O23 124.37(17) yes
C20 . C21 C22 119.98(18) yes
C20 . C21 H211 121.5 no
C22 . C21 H211 118.5 no
C21 . C22 C17 120.49(18) yes
C21 . C22 H221 118.4 no
C17 . C22 H221 121.0 no
C20 . O23 C24 116.24(15) yes
O23 . C24 C25 108.29(16) yes
O23 . C24 H241 111.7 no
C25 . C24 H241 110.6 no
O23 . C24 H242 110.8 no
C25 . C24 H242 106.7 no
H241 . C24 H242 108.6 no
C24 . C25 O26 109.95(16) yes
C24 . C25 H252 111.6 no
O26 . C25 H252 109.5 no
C24 . C25 H251 108.9 no
O26 . C25 H251 107.2 no
H252 . C25 H251 109.6 no
C25 . O26 C27 109.85(15) yes
O26 . C27 C28 110.17(16) yes
O26 . C27 H272 109.1 no
C28 . C27 H272 107.0 no
O26 . C27 H271 110.3 no
C28 . C27 H271 109.3 no
H272 . C27 H271 111.0 no
C27 . C28 O29 110.81(17) yes
C27 . C28 H281 110.4 no
O29 . C28 H281 108.7 no
C27 . C28 H282 107.7 no
O29 . C28 H282 108.7 no
H281 . C28 H282 110.5 no
C28 . O29 C30 110.37(16) yes
O29 . C30 C31 110.33(18) yes
O29 . C30 H301 111.4 no
C31 . C30 H301 108.4 no
O29 . C30 H302 107.1 no
C31 . C30 H302 109.1 no
H301 . C30 H302 110.5 no
C30 . C31 O32 109.31(18) yes
C30 . C31 H311 108.1 no
O32 . C31 H311 110.2 no
C30 . C31 H312 112.0 no
O32 . C31 H312 109.0 no
H311 . C31 H312 108.2 no
C31 . O32 C33 112.46(17) yes
O32 . C33 C34 109.55(18) yes
O32 . C33 H332 108.8 no
C34 . C33 H332 110.0 no
O32 . C33 H331 109.2 no
C34 . C33 H331 109.4 no
H332 . C33 H331 109.9 no
C33 . C34 O35 107.31(18) yes
C33 . C34 H342 112.2 no
O35 . C34 H342 109.4 no
C33 . C34 H341 108.9 no
O35 . C34 H341 109.0 no
H342 . C34 H341 110.0 no
C34 . O35 C36 117.70(16) yes
O35 . C36 C37 115.98(18) yes
O35 . C36 C41 124.53(19) yes
C37 . C36 C41 119.49(19) yes
C36 . C37 C38 120.62(19) yes
C36 . C37 H371 117.6 no
C38 . C37 H371 121.7 no
C37 . C38 C39 119.80(19) yes
C37 . C38 H381 119.0 no
C39 . C38 H381 121.2 no
C38 . C39 C40 119.71(19) yes
C38 . C39 O42 124.50(19) yes
C40 . C39 O42 115.79(18) yes
C39 . C40 C41 120.74(19) yes
C39 . C40 H401 117.8 no
C41 . C40 H401 121.4 no
C36 . C41 C40 119.63(19) yes
C36 . C41 H411 117.9 no
C40 . C41 H411 122.5 no
C39 . O42 C43 117.14(16) yes
O42 . C43 C44 107.28(19) yes
O42 . C43 H431 109.9 no
C44 . C43 H431 109.8 no
O42 . C43 H432 111.1 no
C44 . C43 H432 110.2 no
H431 . C43 H432 108.6 no
C43 . C44 N45 111.07(18) yes
C43 . C44 H441 109.1 no
N45 . C44 H441 107.6 no
C43 . C44 H442 110.1 no
N45 . C44 H442 109.0 no
H441 . C44 H442 109.9 no
C44 . N45 C46 120.13(17) yes
C44 . N45 H451 118.6 no
C46 . N45 H451 120.9 no
C9 . C46 N45 117.71(17) yes
C9 . C46 O47 120.80(18) yes
N45 . C46 O47 121.49(18) yes
C52 . C51 H511 109.6 no
C52 . C51 H512 109.4 no
H511 . C51 H512 109.5 no
C52 . C51 H513 109.4 no
H511 . C51 H513 109.5 no
H512 . C51 H513 109.5 no
C51 . C52 C53 110.8(5) yes
C51 . C52 H521 109.8 no
C53 . C52 H521 108.6 no
C51 . C52 H522 109.7 no
C53 . C52 H522 109.0 no
H521 . C52 H522 108.9 no
C52 . C53 C54 110.3(4) yes
C52 . C53 H532 108.9 no
C54 . C53 H532 106.1 no
C52 . C53 H531 105.1 no
C54 . C53 H531 115.8 no
H532 . C53 H531 110.6 no
C53 . C54 C55 113.7(4) yes
C53 . C54 H542 108.4 no
C55 . C54 H542 110.7 no
C53 . C54 H541 102.4 no
C55 . C54 H541 107.7 no
H542 . C54 H541 113.9 no
C54 . C55 C56 111.4(3) yes
C54 . C55 H551 113.2 no
C56 . C55 H551 112.0 no
C54 . C55 H552 108.7 no
C56 . C55 H552 106.2 no
H551 . C55 H552 104.7 no
C55 . C56 N57 112.2(2) yes
C55 . C56 H561 109.2 no
N57 . C56 H561 107.2 no
C55 . C56 H562 113.2 no
N57 . C56 H562 107.4 no
H561 . C56 H562 107.2 no
C56 . N57 C58 122.7(2) yes
C56 . N57 H571 117.6 no
C58 . N57 H571 119.7 no
N57 . C58 O59 124.3(2) yes
N57 . C58 C60 115.97(18) yes
O59 . C58 C60 119.76(19) yes
C58 . C60 C61 123.46(18) yes
C58 . C60 C65 117.72(17) yes
C61 . C60 C65 118.82(18) yes
C60 . C61 C62 120.30(18) yes
C60 . C61 H611 119.0 no
C62 . C61 H611 120.7 no
C61 . C62 C63 118.60(18) yes
C61 . C62 C68 123.27(18) yes
C63 . C62 C68 118.13(18) yes
C62 . C63 N64 120.59(18) yes
C62 . C63 H631 122.7 no
N64 . C63 H631 116.6 no
C63 . N64 C65 121.31(17) yes
C63 . N64 C66 119.94(17) yes
C65 . N64 C66 118.74(17) yes
C60 . C65 N64 120.32(18) yes
C60 . C65 H651 121.3 no
N64 . C65 H651 118.3 no
N64 . C66 H661 108.7 no
N64 . C66 H663 107.2 no
H661 . C66 H663 111.7 no
N64 . C66 H662 106.5 no
H661 . C66 H662 113.4 no
H663 . C66 H662 109.1 no
C62 . C68 O67 119.4(2) yes
C62 . C68 N69 115.67(18) yes
O67 . C68 N69 125.0(2) yes
C68 . N69 C70 124.0(2) yes
C68 . N69 H691 118.9 no
C70 . N69 H691 117.2 no
N69 . C70 C71 111.20(18) yes
N69 . C70 H701 107.2 no
C71 . C70 H701 107.1 no
N69 . C70 H702 109.2 no
C71 . C70 H702 107.3 no
H701 . C70 H702 114.9 no
C70 . C71 C72 115.51(19) yes
C70 . C71 H711 110.0 no
C72 . C71 H711 107.9 no
C70 . C71 H712 106.3 no
C72 . C71 H712 109.0 no
H711 . C71 H712 108.0 no
C71 . C72 C73 114.0(2) yes
C71 . C72 H722 108.2 no
C73 . C72 H722 107.3 no
C71 . C72 H721 108.4 no
C73 . C72 H721 108.7 no
H722 . C72 H721 110.3 no
C72 . C73 C74 112.3(2) yes
C72 . C73 H731 107.2 no
C74 . C73 H731 109.1 no
C72 . C73 H732 107.7 no
C74 . C73 H732 110.5 no
H731 . C73 H732 110.0 no
C73 . C74 C75 113.2(3) yes
C73 . C74 H741 111.1 no
C75 . C74 H741 108.2 no
C73 . C74 H742 114.5 no
C75 . C74 H742 99.7 no
H741 . C74 H742 109.6 no
C74 . C75 H751 107.4 no
C74 . C75 H752 106.6 no
H751 . C75 H752 106.9 no
C74 . C75 H753 111.4 no
H751 . C75 H753 112.4 no
H752 . C75 H753 111.9 no
C102 2_656 O103 C102 179.992 yes
C102 . C101 H1011 109.4 no
C102 . C101 H1012 109.4 no
H1011 . C101 H1012 109.5 no
C102 . C101 H1013 109.6 no
H1011 . C101 H1013 109.5 no
H1012 . C101 H1013 109.5 no
C101 . C102 O103 108.7(5) yes
C101 . C102 H1021 108.3 no
O103 . C102 H1021 111.3 no
C101 . C102 H1022 107.4 no
O103 . C102 H1022 109.4 no
H1021 . C102 H1022 111.6 no
C101 . C112 O103 109.9(5) yes
C101 . C112 H1121 108.0 no
O103 . C112 H1121 110.4 no
C101 . C112 H1122 106.3 no
O103 . C112 H1122 110.8 no
H1121 . C112 H1122 111.3 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 . 1.529(3) yes
C1 H11 . 0.959 no
C1 H12 . 0.992 no
C1 H13 . 0.977 no
C2 C4 . 1.530(3) yes
C2 H23 . 1.011 no
C2 H22 . 0.963 no
C2 H21 . 1.012 no
C3 C4 . 1.533(3) yes
C3 H33 . 0.964 no
C3 H32 . 0.971 no
C3 H31 . 1.001 no
C4 C5 . 1.531(3) yes
C5 C6 . 1.394(3) yes
C5 C10 . 1.393(3) yes
C6 C7 . 1.390(3) yes
C6 H61 . 0.985 no
C7 C8 . 1.393(3) yes
C7 C12 . 1.504(3) yes
C8 C9 . 1.394(3) yes
C8 H81 . 0.929 no
C9 C10 . 1.393(3) yes
C9 C46 . 1.506(3) yes
C10 H101 . 0.932 no
O11 C12 . 1.231(2) yes
C12 N13 . 1.345(2) yes
N13 C14 . 1.456(2) yes
N13 H131 . 0.890 no
C14 C15 . 1.502(3) yes
C14 H141 . 0.959 no
C14 H142 . 0.980 no
C15 O16 . 1.428(2) yes
C15 H151 . 0.978 no
C15 H152 . 0.989 no
O16 C17 . 1.370(2) yes
C17 C18 . 1.399(3) yes
C17 C22 . 1.383(3) yes
C18 C19 . 1.378(3) yes
C18 H181 . 0.935 no
C19 C20 . 1.398(3) yes
C19 H191 . 0.969 no
C20 C21 . 1.385(3) yes
C20 O23 . 1.375(2) yes
C21 C22 . 1.393(3) yes
C21 H211 . 0.919 no
C22 H221 . 0.958 no
O23 C24 . 1.432(2) yes
C24 C25 . 1.498(3) yes
C24 H241 . 0.960 no
C24 H242 . 0.993 no
C25 O26 . 1.416(2) yes
C25 H252 . 0.980 no
C25 H251 . 0.969 no
O26 C27 . 1.426(2) yes
C27 C28 . 1.497(3) yes
C27 H272 . 1.009 no
C27 H271 . 0.992 no
C28 O29 . 1.417(3) yes
C28 H281 . 1.001 no
C28 H282 . 0.965 no
O29 C30 . 1.421(3) yes
C30 C31 . 1.497(3) yes
C30 H301 . 0.986 no
C30 H302 . 0.998 no
C31 O32 . 1.415(3) yes
C31 H311 . 0.974 no
C31 H312 . 1.016 no
O32 C33 . 1.414(3) yes
C33 C34 . 1.497(3) yes
C33 H332 . 0.956 no
C33 H331 . 0.996 no
C34 O35 . 1.428(3) yes
C34 H342 . 1.011 no
C34 H341 . 0.969 no
O35 C36 . 1.371(2) yes
C36 C37 . 1.387(3) yes
C36 C41 . 1.397(3) yes
C37 C38 . 1.390(3) yes
C37 H371 . 0.960 no
C38 C39 . 1.388(3) yes
C38 H381 . 0.927 no
C39 C40 . 1.385(3) yes
C39 O42 . 1.375(2) yes
C40 C41 . 1.388(3) yes
C40 H401 . 0.963 no
C41 H411 . 0.938 no
O42 C43 . 1.427(3) yes
C43 C44 . 1.505(3) yes
C43 H431 . 0.982 no
C43 H432 . 1.021 no
C44 N45 . 1.456(3) yes
C44 H441 . 0.964 no
C44 H442 . 0.953 no
N45 C46 . 1.340(3) yes
N45 H451 . 0.865 no
C46 O47 . 1.233(2) yes
C51 C52 . 1.479(7) yes
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C51 H513 . 0.950 no
C52 C53 . 1.518(6) yes
C52 H521 . 1.008 no
C52 H522 . 1.001 no
C53 C54 . 1.505(6) yes
C53 H532 . 0.984 no
C53 H531 . 1.019 no
C54 C55 . 1.530(5) yes
C54 H542 . 0.980 no
C54 H541 . 1.014 no
C55 C56 . 1.515(4) yes
C55 H551 . 1.011 no
C55 H552 . 0.957 no
C56 N57 . 1.456(3) yes
C56 H561 . 0.977 no
C56 H562 . 0.948 no
N57 C58 . 1.340(3) yes
N57 H571 . 0.830 no
C58 O59 . 1.224(3) yes
C58 C60 . 1.510(3) yes
C60 C61 . 1.390(3) yes
C60 C65 . 1.381(3) yes
C61 C62 . 1.383(3) yes
C61 H611 . 0.940 no
C62 C63 . 1.384(3) yes
C62 C68 . 1.511(3) yes
C63 N64 . 1.348(3) yes
C63 H631 . 0.923 no
N64 C65 . 1.348(3) yes
N64 C66 . 1.487(2) yes
C65 H651 . 0.960 no
C66 H661 . 0.984 no
C66 H663 . 0.964 no
C66 H662 . 0.983 no
O67 C68 . 1.222(3) yes
C68 N69 . 1.339(3) yes
N69 C70 . 1.458(3) yes
N69 H691 . 0.922 no
C70 C71 . 1.502(3) yes
C70 H701 . 0.998 no
C70 H702 . 1.016 no
C71 C72 . 1.520(3) yes
C71 H711 . 0.982 no
C71 H712 . 0.966 no
C72 C73 . 1.509(4) yes
C72 H722 . 1.003 no
C72 H721 . 0.999 no
C73 C74 . 1.538(3) yes
C73 H731 . 0.969 no
C73 H732 . 1.001 no
C74 C75 . 1.502(5) yes
C74 H741 . 0.982 no
C74 H742 . 1.070 no
C75 H751 . 1.023 no
C75 H752 . 1.017 no
C75 H753 . 1.016 no
O103 C102 2_656 1.406(5) yes
O103 C102 . 1.406(5) yes
C101 C102 . 1.509(5) yes
C101 H1011 . 0.950 no
C101 H1012 . 0.950 no
C101 H1013 . 0.950 no
C102 H1021 . 0.982 no
C102 H1022 . 0.970 no
C112 H1121 . 0.981 no
C112 H1122 . 0.960 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
C1 H13 O11 4_655 171.39(6) 0.977 2.597 3.566(4) yes
C25 H251 O29 2_455 137.55(5) 0.969 2.561 3.340(4) yes
C63 H631 O47 4_545 120.76(6) 0.923 2.515 3.091(4) yes
C66 H663 O32 . 167.46(6) 0.964 2.543 3.491(4) yes
C71 H711 O42 4_545 159.53(6) 0.982 2.592 3.529(4) yes
