#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:52:50 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108111
loop_
_publ_author_name
'Tedesco, Consiglia'
'Macedi, Eleonora'
'Meli, Alessandra'
'Pierri, Giovanni'
'Della Sala, Giorgio'
'Drathen, Christina'
'Fitch, Andrew N.'
'Vaughan, Gavin B. M.'
'Izzo, Irene'
'De Riccardis, Francesco'
_publ_section_title
;
 Synthesis, crystallization, X-ray structural characterization and
 solid-state assembly of a cyclic hexapeptoid with propargyl and
 methoxyethyl side chains
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1107/S2052520617002505
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C30 H46 N6 O10'
_chemical_formula_sum            'C30 H46 N6 O10'
_chemical_formula_weight         650.73
_chemical_name_systematic        ' ?'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.6202(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.02833(16)
_cell_length_b                   10.6182(2)
_cell_length_c                   18.0158(4)
_cell_measurement_temperature    100
_cell_volume                     1685.35(6)
_diffrn_ambient_temperature      100
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.427488(5)
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.041
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.282
_pd_char_colour                  white
_pd_char_particle_morphology     platy
_pd_instr_location
' ID22 diffractometer, ESRF, Grenoble (France)'
_pd_meas_2theta_range_inc        14.869
_pd_meas_2theta_range_max        22.020
_pd_meas_2theta_range_min        0.105
_pd_meas_number_of_points        4384
_pd_prep_pressure                101
_pd_prep_temperature             300
_pd_proc_2theta_range_inc        14.869
_pd_proc_2theta_range_max        15.649
_pd_proc_2theta_range_min        0.780
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_pref_orient_corr     ' sperical harmonics'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.05381
_pd_proc_ls_prof_wR_expected     0.02433
_pd_proc_ls_prof_wR_factor       0.07012
_pd_proc_wavelength              0.427488
_pd_spec_mounting                ' capillary 0.7 mm'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cyclinder
_refine_ls_goodness_of_fit_all   2.882
_refine_ls_R_I_factor            0.04091
_cod_data_source_file            ps5059sup5.txt
_cod_data_source_block           form_2
_cod_database_code               2108111
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
O1 O 0 0.06954 0.06173 -0.17281 1 2.826655
O2 O 0 0.47174 -0.02091 -0.0927 1 2.108147
O3 O 0 0.8796 -0.17924 -0.05125 1 2.384496
O4 O 0 0.31564 -0.38143 -0.01185 1 2.826655
O5 O 0 0.797 -0.24785 -0.29492 1 3.608327
N1 N 0 0.1992 0.19463 -0.08366 1 2.052878
N2 N 0 0.26354 -0.1375 -0.09465 1 1.973921
N3 N 0 0.64527 -0.21513 -0.12366 1 1.934442
C1 C 0 0.2025 -0.03279 -0.05714 1 2.123939
H1A H 0 0.2807 -0.0044 -0.0128 1 2.526619
H1B H 0 0.1141 -0.063 -0.0381 1 2.526619
C2 C 0 0.1543 0.07796 -0.11014 1 2.123939
C3 C 0 0.1213 0.30404 -0.12311 1 2.471349
H3A H 0 0.0995 0.3644 -0.085 1 3.00036
H3B H 0 0.0231 0.2768 -0.1552 1 3.00036
C4 C 0 0.2096 0.36767 -0.17088 1 2.826655
C5 C 0 0.2832 0.419 -0.2088 1 3.647806
H5 H 0 0.3422 0.4601 -0.2392 1 4.342626
C6 C 0 0.485 -0.23825 -0.12908 1 2.052878
H6A H 0 0.4729 -0.3102 -0.096 1 2.447662
H6B H 0 0.4365 -0.261 -0.1821 1 2.447662
C7 C 0 0.4051 -0.12224 -0.1052 1 1.90286
C8 C 0 0.1723 -0.25234 -0.11115 1 2.210791
H8A H 0 0.2134 -0.3044 -0.1475 1 2.684532
H8B H 0 0.0671 -0.2289 -0.1359 1 2.684532
C9 C 0 0.1696 -0.33025 -0.04121 1 2.495036
H9A H 0 0.1388 -0.2769 -0.0021 1 3.00036
H9B H 0 0.0947 -0.3992 -0.0545 1 3.00036
C10 C 0 0.3211 -0.44937 0.05695 1 3.2925
H10A H 0 0.2909 -0.3938 0.0945 1 4.974281
H10B H 0 0.4246 -0.4798 0.0769 1 4.974281
H10C H 0 0.2515 -0.5212 0.0468 1 4.974281
C11 C 0 0.6839 -0.21781 0.01622 1 1.981817
H11A H 0 0.5992 -0.1581 0.0147 1 2.368705
H11B H 0 0.6439 -0.3042 0.0183 1 2.368705
C12 C 0 0.7451 -0.20279 -0.05599 1 1.855486
C13 C 0 0.6958 -0.18054 -0.19275 1 1.997608
H13A H 0 0.7793 -0.1186 -0.1798 1 2.368705
H13B H 0 0.6109 -0.14 -0.229 1 2.368705
C14 C 0 0.7501 -0.29427 -0.23049 1 2.163417
H14A H 0 0.8356 -0.3358 -0.1953 1 2.605576
H14B H 0 0.6669 -0.356 -0.2457 1 2.605576
C15 C 0 0.8611 -0.3446 -0.33318 1 4.39
H15A H 0 0.9451 -0.3849 -0.2974 1 6.553417
H15B H 0 0.8989 -0.3078 -0.3753 1 6.553417
H15C H 0 0.7833 -0.4076 -0.3531 1 6.553417
loop_
_audit_conform_dict_name
_audit_conform_dict_location
cif_core.dic ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic ftp://ftp.iucr.org/pub/cif_pd.dic
loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
0.78000 342.49002 316.67656 0.02809
0.78500 342.80370 320.21505 0.02807
0.79000 343.10228 307.79028 0.02958
0.79500 343.38594 327.52919 0.02773
0.80000 343.65484 319.73644 0.02790
0.80500 343.90916 333.63794 0.02662
0.81000 344.14905 319.40450 0.02809
0.81500 344.37469 335.64855 0.02702
0.82000 344.58624 327.05374 0.02761
0.82500 344.78386 334.85753 0.02652
0.83000 344.96771 330.81742 0.02688
0.83500 345.13796 328.62870 0.02735
0.84000 345.29476 333.45804 0.02728
0.84500 345.43828 340.33701 0.02642
0.85000 345.56867 339.14866 0.02605
0.85500 345.68608 336.83299 0.02631
0.86000 345.79067 350.03613 0.02574
0.86500 345.88259 342.47119 0.02657
0.87000 345.96200 336.60304 0.02651
0.87500 346.02905 332.39308 0.02659
0.88000 346.08389 341.24975 0.02626
0.88500 346.12667 336.57037 0.02690
0.89000 346.15753 334.17782 0.02718
0.89500 346.17663 343.81235 0.02590
0.90000 346.18410 348.10069 0.02548
0.90500 346.18011 345.59165 0.02595
0.91000 346.16479 358.91288 0.02532
0.91500 346.13828 345.05295 0.02626
0.92000 346.10073 341.03549 0.02617
0.92500 346.05228 350.67280 0.02543
0.93000 345.99308 330.47479 0.02732
0.93500 345.92326 344.20317 0.02639
0.94000 345.84297 346.49150 0.02615
0.94500 345.75234 342.65291 0.02592
0.95000 345.65152 353.65058 0.02525
0.95500 345.54065 334.69072 0.02693
0.96000 345.41987 338.64596 0.02694
0.96500 345.28932 348.78993 0.02585
0.97000 345.14913 354.00441 0.02500
0.97500 344.99946 347.79957 0.02563
0.98000 344.84043 348.55098 0.02594
0.98500 344.67221 342.36350 0.02664
0.99000 344.49493 347.23683 0.02571
0.99500 344.30874 344.25144 0.02562
1.00000 344.11379 347.68027 0.02577
1.00500 343.91023 349.92163 0.02587
1.01000 343.69823 349.23659 0.02604
1.01500 343.47795 356.95774 0.02490
1.02000 343.24956 346.46997 0.02563
1.02500 343.01324 341.61269 0.02627
1.03000 342.76918 352.27406 0.02566
1.03500 342.51759 349.62088 0.02590
1.04000 342.25869 350.71941 0.02526
1.04500 341.99273 354.74885 0.02488
1.05000 341.71998 352.05374 0.02557
1.05500 341.44075 368.53702 0.02472
1.06000 341.15541 351.98344 0.02575
1.06500 340.86438 349.55849 0.02528
1.07000 340.56816 351.29890 0.02528
1.07500 340.26740 347.48456 0.02591
1.08000 339.96286 354.95993 0.02553
1.08500 339.65554 351.15381 0.02559
1.09000 339.34678 359.00312 0.02454
1.09500 339.03831 330.86232 0.02698
1.10000 338.73259 353.40477 0.02552
1.10500 338.43305 363.82874 0.02485
1.11000 338.14476 357.15428 0.02500
1.11500 337.87537 365.52312 0.02414
1.12000 337.63700 350.71034 0.02564
1.12500 337.44969 349.66485 0.02590
1.13000 337.34862 364.94455 0.02476
1.13500 337.39998 370.11958 0.02402
1.14000 337.74891 368.16524 0.02411
1.14500 338.95695 363.47585 0.02465
1.15000 344.45922 377.56917 0.02384
1.15500 365.90749 377.07497 0.02384
1.16000 406.96723 387.39283 0.02292
1.16500 415.64109 391.09165 0.02256
1.17000 374.79920 384.92618 0.02325
1.17500 345.98588 367.71892 0.02454
1.18000 336.79384 352.74033 0.02565
1.18500 334.15004 362.80192 0.02439
1.19000 332.79799 349.58108 0.02530
1.19500 331.82010 349.41879 0.02582
1.20000 331.02346 356.15923 0.02542
1.20500 330.32823 352.47128 0.02544
1.21000 329.69320 357.44979 0.02466
1.21500 329.09532 332.04900 0.02691
1.22000 328.52097 337.84509 0.02687
1.22500 327.96167 346.96432 0.02600
1.23000 327.41198 336.14778 0.02656
1.23500 326.86827 337.44726 0.02612
1.24000 326.32804 339.44772 0.02639
1.24500 325.78956 336.34622 0.02683
1.25000 325.25160 339.25313 0.02654
1.25500 324.71326 338.82316 0.02631
1.26000 324.17389 335.79863 0.02637
1.26500 323.63300 332.39878 0.02702
1.27000 323.09025 340.55543 0.02647
1.27500 322.54537 336.69270 0.02670
1.28000 321.99817 336.65663 0.02652
1.28500 321.44850 342.48580 0.02587
1.29000 320.89627 329.54611 0.02724
1.29500 320.34141 327.17366 0.02751
1.30000 319.78387 327.55914 0.02750
1.30500 319.22363 329.01556 0.02701
1.31000 318.66068 331.32535 0.02680
1.31500 318.09502 322.55545 0.02784
1.32000 317.52666 323.78318 0.02786
1.32500 316.95562 315.44356 0.02849
1.33000 316.38193 323.59685 0.02755
1.33500 315.80562 335.66961 0.02662
1.34000 315.22673 324.55594 0.02790
1.34500 314.64528 323.19062 0.02795
1.35000 314.06134 319.66716 0.02798
1.35500 313.47494 310.81231 0.02851
1.36000 312.88612 314.11539 0.02854
1.36500 312.29493 319.99886 0.02826
1.37000 311.70143 317.39298 0.02836
1.37500 311.10566 324.80759 0.02746
1.38000 310.50767 316.68170 0.02813
1.38500 309.90751 316.59968 0.02835
1.39000 309.30523 312.42683 0.02901
1.39500 308.70090 311.99069 0.02888
1.40000 308.09454 309.60812 0.02887
1.40500 307.48623 316.68284 0.02804
1.41000 306.87601 304.47216 0.02949
1.41500 306.26393 311.36053 0.02896
1.42000 305.65005 307.23536 0.02916
1.42500 305.03441 314.96303 0.02822
1.43000 304.41706 305.82598 0.02931
1.43500 303.79807 296.26945 0.03056
1.44000 303.17747 307.57692 0.02934
1.44500 302.55532 302.92870 0.02928
1.45000 301.93167 304.70522 0.02924
1.45500 301.30657 306.93896 0.02915
1.46000 300.68007 303.23334 0.02980
1.46500 300.05222 295.19942 0.03034
1.47000 299.42306 296.97462 0.02985
1.47500 298.79265 295.74255 0.03024
1.48000 298.16103 294.15182 0.03051
1.48500 297.52825 285.97389 0.03153
1.49000 296.89436 310.93491 0.02872
1.49500 296.25940 290.78166 0.03069
1.50000 295.62342 288.71600 0.03100
1.50500 294.98647 294.42587 0.03039
1.51000 294.34859 290.54588 0.03087
1.51500 293.70983 295.84843 0.03013
1.52000 293.07023 282.88004 0.03164
1.52500 292.42983 288.90375 0.03102
1.53000 291.78868 288.33726 0.03111
1.53500 291.14683 296.06726 0.03043
1.54000 290.50431 285.81723 0.03131
1.54500 289.86117 285.81493 0.03122
1.55000 289.21744 282.91949 0.03180
1.55500 288.57318 282.89426 0.03194
1.56000 287.92842 281.53508 0.03206
1.56500 287.27452 281.93447 0.03154
1.57000 286.62910 275.82256 0.03245
1.57500 285.98330 276.34794 0.03266
1.58000 285.33715 285.35477 0.03161
1.58500 284.69069 274.48832 0.03267
1.59000 284.04397 276.86572 0.03215
1.59500 283.39701 279.11967 0.03214
1.60000 282.74987 280.74675 0.03221
1.60500 282.10258 276.59000 0.03249
1.61000 281.45517 276.82129 0.03233
1.61500 280.80768 277.74720 0.03206
1.62000 280.16014 271.79096 0.03314
1.62500 279.51260 274.10330 0.03294
1.63000 278.86509 278.37095 0.03231
1.63500 278.21764 274.08161 0.03250
1.64000 277.57030 274.98497 0.03254
1.64500 276.93515 263.60494 0.03407
1.65000 276.28828 259.81258 0.03482
1.65500 275.64161 261.63345 0.03427
1.66000 274.99518 266.35115 0.03332
1.66500 274.34902 268.25021 0.03332
1.67000 273.70316 265.17419 0.03395
1.67500 273.05763 264.63590 0.03411
1.68000 272.41247 267.68467 0.03334
1.68500 271.76771 263.35242 0.03379
1.69000 271.12338 258.26550 0.03477
1.69500 270.47950 260.97067 0.03461
1.70000 269.83611 256.95758 0.03516
1.70500 269.19324 254.83362 0.03499
1.71000 268.55091 260.39550 0.03426
1.71500 267.90917 264.46621 0.03406
1.72000 267.26803 262.09051 0.03443
1.72500 266.62752 259.28405 0.03460
1.73000 265.98767 264.10905 0.03358
1.73500 265.34851 270.65362 0.03287
1.74000 264.71007 258.02336 0.03490
1.74500 264.07237 263.24529 0.03432
1.75000 263.43544 252.82684 0.03571
1.75500 262.79931 254.63880 0.03498
1.76000 262.16400 267.44282 0.03332
1.76500 261.52954 254.08391 0.03545
1.77000 260.89596 257.21660 0.03549
1.77500 260.26327 250.77384 0.03591
1.78000 259.63150 252.07653 0.03517
1.78500 259.00068 247.12853 0.03610
1.79000 258.37084 255.23921 0.03550
1.79500 257.74199 251.87591 0.03611
1.80000 257.11416 253.42898 0.03529
1.80500 256.48737 243.67152 0.03644
1.81000 255.86165 250.34078 0.03602
1.81500 255.23701 255.23604 0.03547
1.82000 254.61349 244.61749 0.03714
1.82500 253.99109 256.39318 0.03475
1.83000 253.36986 247.32295 0.03598
1.83500 252.74980 243.69966 0.03693
1.84000 252.13093 240.70869 0.03779
1.84500 251.51328 248.61062 0.03658
1.85000 250.89688 243.25500 0.03634
1.85500 250.28173 247.59719 0.03592
1.86000 249.66786 243.30187 0.03711
1.86500 249.05529 246.17946 0.03693
1.87000 248.44405 238.30995 0.03784
1.87500 247.83414 237.74457 0.03710
1.88000 247.22559 238.02847 0.03775
1.88500 246.61841 242.54514 0.03726
1.89000 246.01264 247.46981 0.03677
1.89500 245.40828 237.23591 0.03778
1.90000 244.80535 247.19783 0.03588
1.90500 244.20387 240.49555 0.03744
1.91000 243.60387 241.01214 0.03767
1.91500 243.00535 245.72524 0.03704
1.92000 242.40834 236.65869 0.03777
1.92500 241.83185 233.80040 0.03800
1.93000 241.23815 241.47465 0.03736
1.93500 240.64601 240.94273 0.03754
1.94000 240.05808 242.09565 0.03749
1.94500 239.46916 239.34820 0.03712
1.95000 238.88185 235.60520 0.03787
1.95500 238.29618 234.02112 0.03884
1.96000 237.71215 237.48742 0.03831
1.96500 237.12979 241.54610 0.03751
1.97000 236.54911 231.38340 0.03844
1.97500 235.97013 239.55550 0.03717
1.98000 235.39287 242.48355 0.03738
1.98500 234.81734 223.46423 0.04076
1.99000 234.24356 230.72753 0.03920
1.99500 233.67155 231.95769 0.03811
2.00000 233.10132 216.04880 0.05829
2.00500 232.53289 215.33966 0.07494
2.01000 231.96627 220.23111 0.06418
2.01500 231.40149 216.01880 0.05986
2.02000 230.83857 220.41887 0.05652
2.02500 230.27751 216.33924 0.05614
2.03000 229.71834 212.95595 0.05663
2.03500 229.16108 222.16719 0.05238
2.04000 228.60575 215.47721 0.05348
2.04500 228.05236 219.78743 0.05093
2.05000 227.50094 210.35394 0.05395
2.05500 226.95150 216.47034 0.05173
2.06000 226.40407 216.12292 0.05171
2.06500 225.85867 209.54304 0.05183
2.07000 225.31532 210.50385 0.05151
2.07500 224.77406 211.75924 0.05125
2.08000 224.23489 212.67100 0.05128
2.08500 223.69786 216.58597 0.04942
2.09000 223.16300 212.86400 0.05002
2.09500 222.63032 222.00814 0.04758
2.10000 222.09987 216.43459 0.04949
2.10500 221.57169 223.34484 0.04763
2.11000 221.04581 222.23444 0.04756
2.11500 220.52227 212.61960 0.04872
2.12000 220.00328 212.81275 0.04933
2.12500 219.48461 218.33264 0.04796
2.13000 218.96844 219.33701 0.04793
2.13500 218.45484 219.22922 0.04700
2.14000 217.94388 216.99840 0.04744
2.14500 217.43565 212.71308 0.04845
2.15000 216.93022 210.95163 0.04955
2.15500 216.42770 216.38328 0.04767
2.16000 215.92822 214.21718 0.04771
2.16500 215.43190 211.53727 0.04797
2.17000 214.93891 209.37767 0.04938
2.17500 214.44942 218.70593 0.04731
2.18000 213.96364 213.15198 0.04834
2.18500 213.48183 219.84653 0.04609
2.19000 213.00427 206.43053 0.04940
2.19500 212.53132 217.54891 0.04750
2.20000 212.06339 210.96301 0.04942
2.20500 211.60100 210.35309 0.04849
2.21000 211.14474 206.96786 0.04945
2.21500 210.69540 208.63965 0.04908
2.22000 210.25389 213.24938 0.04877
2.22500 209.82140 201.16394 0.05128
2.23000 209.39941 199.87320 0.05128
2.23500 208.98982 204.11183 0.04980
2.24000 208.59511 205.33709 0.05002
2.24500 208.21853 207.29352 0.05003
2.25000 207.86442 204.41574 0.05076
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