#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:53:09 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108113.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_2108113
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                 102.595(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0297(5)
_cell_length_b                   10.6234(6)
_cell_length_c                   18.0121(12)
_cell_measurement_temperature    100
_cell_volume                     1686.25(18)
_diffrn_ambient_temperature      100
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.849893(4)
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.146
_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        29.8571
_pd_meas_2theta_range_max        48.010
_pd_meas_2theta_range_min        0.105
_pd_meas_number_of_points        9582
_pd_prep_pressure                101
_pd_prep_temperature             300
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_pref_orient_corr     ' spherical harmonics'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.08482
_pd_proc_ls_prof_wR_expected     0.09846
_pd_proc_ls_prof_wR_factor       0.10967
_pd_spec_mounting                ' capillary 0.7 mm'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cyclinder
_refine_ls_goodness_of_fit_all   1.114
_refine_ls_R_I_factor            0.0371
_cod_data_source_file            ps5059sup4.txt
_cod_data_source_block           form_2
_cod_original_cell_volume        1686.26(18)
_cod_database_code               2108113
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
1.55000 712.53105 734.43901 0.00055
1.55500 710.18299 659.51276 0.00061
1.56000 707.84913 626.99596 0.00065
1.56500 705.52938 718.66523 0.00055
1.57000 703.22366 681.81430 0.00060
1.57500 700.93189 735.86771 0.00054
1.58000 698.65401 621.11127 0.00066
1.58500 696.38992 665.48138 0.00060
1.59000 694.13955 688.37849 0.00058
1.59500 691.90284 671.69098 0.00060
1.60000 689.67968 682.14724 0.00060
1.60500 687.47003 744.19187 0.00054
1.61000 685.27379 667.44171 0.00061
1.61500 683.09089 654.96010 0.00062
1.62000 680.92125 677.38305 0.00061
1.62500 678.76481 683.05372 0.00059
1.63000 676.62149 679.03507 0.00060
1.63500 674.49121 651.96941 0.00061
1.64000 672.37389 675.01778 0.00060
1.64500 670.26948 655.84638 0.00062
1.65000 668.17788 646.00746 0.00063
1.65500 666.09903 650.10697 0.00062
1.66000 664.03287 580.84645 0.00069
1.66500 661.97930 699.51537 0.00057
1.67000 659.93827 556.73233 0.00073
1.67500 657.90970 555.04373 0.00073
1.68000 655.89352 610.52832 0.00066
1.68500 653.88965 679.10755 0.00059
1.69000 651.89804 689.26403 0.00059
1.69500 649.91860 619.93895 0.00065
1.70000 647.95127 705.93176 0.00057
1.70500 645.99598 608.87142 0.00066
1.71000 644.05266 642.90762 0.00062
1.71500 642.12124 628.77148 0.00064
1.72000 640.20165 699.36387 0.00058
1.72500 638.29382 568.56011 0.00070
1.73000 636.39769 504.94259 0.00079
1.73500 634.51319 646.39566 0.00062
1.74000 632.64024 751.29053 0.00054
1.74500 630.77879 614.78509 0.00066
1.75000 628.92876 665.18217 0.00061
1.75500 627.09009 628.51858 0.00063
1.76000 625.26271 611.81147 0.00066
1.76500 623.44656 623.23452 0.00065
1.77000 621.64157 651.05264 0.00062
1.77500 619.84767 540.44559 0.00074
1.78000 618.06481 645.68741 0.00061
1.78500 616.29291 581.78186 0.00069
1.79000 614.53191 644.62113 0.00064
1.79500 612.78175 557.94512 0.00072
1.80000 611.04237 603.43229 0.00067
1.80500 609.31369 633.61425 0.00063
1.81000 607.59566 573.46186 0.00071
1.81500 605.88821 577.12901 0.00071
1.82000 604.19128 622.50749 0.00065
1.82500 602.50481 624.96528 0.00064
1.83000 600.82874 627.19151 0.00064
1.83500 599.21847 617.05366 0.00065
1.84000 597.56420 486.31001 0.00084
1.84500 595.92019 603.20670 0.00067
1.85000 594.28636 555.12140 0.00072
1.85500 592.66267 612.59879 0.00065
1.86000 591.04906 597.87279 0.00068
1.86500 589.44546 533.62300 0.00076
1.87000 587.85181 581.29443 0.00069
1.87500 586.26807 501.24922 0.00080
1.88000 584.69418 638.33155 0.00064
1.88500 583.13007 579.24272 0.00070
1.89000 581.57569 578.99431 0.00070
1.89500 580.03099 607.47561 0.00066
1.90000 578.49591 533.22520 0.00074
1.90500 576.97040 585.42304 0.00068
1.91000 575.45440 539.51351 0.00075
1.91500 573.94786 624.31098 0.00064
1.92000 572.45073 570.52444 0.00071
1.92500 570.96295 661.51716 0.00061
1.93000 569.48447 557.12536 0.00073
1.93500 568.01524 589.42415 0.00068
1.94000 566.55520 485.41373 0.00083
1.94500 565.10432 623.64853 0.00063
1.95000 563.66254 582.10217 0.00068
1.95500 562.22980 531.82599 0.00076
1.96000 560.80607 599.65077 0.00068
1.96500 559.39129 516.10180 0.00078
1.97000 557.98542 536.11231 0.00075
1.97500 556.58841 570.59817 0.00070
1.98000 555.20022 559.88283 0.00072
1.98500 553.82081 563.77488 0.00072
1.99000 552.45012 622.12946 0.00065
1.99500 551.08812 607.65979 0.00065
2.00000 549.73477 543.45223 0.00074
2.00500 548.39003 604.61161 0.00068
2.01000 547.05386 631.58893 0.00064
2.01500 545.72623 547.91730 0.00074
2.02000 544.40709 578.37484 0.00070
2.02500 543.09643 579.32872 0.00069
2.03000 541.79420 599.62249 0.00068
2.03500 540.50037 572.16204 0.00071
2.04000 539.21493 551.44569 0.00073
2.04500 537.93785 506.07183 0.00079
2.05000 536.66910 619.50081 0.00066
2.05500 535.40867 592.19611 0.00069
2.06000 534.15655 518.20987 0.00078
2.06500 532.91272 557.25616 0.00071
2.07000 531.67718 487.12229 0.00082
2.07500 530.44993 519.57962 0.00078
2.08000 529.23097 571.21499 0.00071
2.08500 528.02032 567.32518 0.00070
2.09000 526.81799 481.08634 0.00083
2.09500 525.62402 494.52194 0.00080
2.10000 524.43843 497.83302 0.00082
2.10500 523.26128 520.45436 0.00078
2.11000 522.09263 541.06848 0.00074
2.11500 520.93255 555.55238 0.00072
2.12000 519.78113 595.71151 0.00068
2.12500 518.63849 571.24653 0.00071
2.13000 517.50475 514.53631 0.00079
2.13500 516.38009 558.65884 0.00071
2.14000 515.26469 532.54993 0.00075
2.14500 514.15879 549.99884 0.00073
2.15000 513.06266 502.27543 0.00082
2.15500 511.97664 508.58541 0.00080
2.16000 510.90113 473.92452 0.00085
2.16500 509.83660 522.85319 0.00075
2.17000 508.78363 540.57599 0.00076
2.17500 507.74291 492.83199 0.00082
2.18000 506.71531 462.28902 0.00087
2.18500 505.70185 509.09615 0.00078
2.19000 504.70382 481.08973 0.00083
2.19500 503.72278 530.73119 0.00077
2.20000 502.76072 483.49054 0.00084
2.20500 501.82012 508.33554 0.00079
2.21000 500.90413 483.65987 0.00083
2.21500 500.01681 474.74768 0.00084
2.22000 499.16344 482.55595 0.00085
2.22500 498.35097 489.71929 0.00082
2.23000 497.58873 529.04200 0.00077
2.23500 496.88942 465.44733 0.00087
2.24000 496.27068 570.17797 0.00071
2.24500 495.75758 529.08432 0.00077
2.25000 495.38666 465.00680 0.00087
2.25500 495.21274 510.45544 0.00078
2.26000 495.32094 503.65656 0.00081
2.26500 495.84894 497.59267 0.00081
2.27000 497.03315 489.69380 0.00084
2.27500 499.35952 539.54839 0.00074
2.28000 504.47653 552.95858 0.00073
2.28500 520.13271 541.05531 0.00074
2.29000 573.49901 536.43302 0.00076
2.29500 710.55824 682.38050 0.00060
2.30000 921.94519 897.74741 0.00045
2.30500 1037.82116 1075.46830 0.00037
2.31000 902.18438 930.36142 0.00043
2.31500 691.13969 670.18412 0.00060
2.32000 560.59769 603.11723 0.00067
2.32500 510.36010 603.29339 0.00065
2.33000 494.43421 523.57437 0.00077
2.33500 487.84956 563.05725 0.00071
2.34000 483.79404 555.93706 0.00073
2.34500 480.81745 506.71441 0.00080
2.35000 478.47011 543.61559 0.00074
2.35500 476.52714 514.46754 0.00077
2.36000 474.85658 467.40557 0.00087
2.36500 473.37652 454.87520 0.00090
2.37000 472.03398 464.32272 0.00088
2.37500 470.79355 485.99281 0.00082
2.38000 469.63085 477.78239 0.00085
2.38500 468.52867 456.20784 0.00089
2.39000 467.47456 509.88717 0.00081
2.39500 466.45937 479.96201 0.00084
2.40000 465.47622 498.62940 0.00081
2.40500 464.51989 487.26363 0.00083
2.41000 463.58631 546.87277 0.00075
2.41500 462.67233 468.83121 0.00087
2.42000 461.77544 476.17417 0.00085
2.42500 460.89362 512.99058 0.00077
2.43000 460.02524 489.66009 0.00082
2.43500 459.16897 485.63872 0.00083
2.44000 458.32372 472.40690 0.00087
2.44500 457.48857 479.60101 0.00084
2.45000 456.66276 459.44420 0.00088
2.45500 455.84565 443.02264 0.00092
2.46000 455.03668 494.96873 0.00083
2.46500 454.23538 501.56317 0.00081
2.47000 453.44135 446.15684 0.00090
2.47500 452.65423 522.28896 0.00077
2.48000 451.87373 461.10126 0.00089
2.48500 451.09957 444.04341 0.00091
2.49000 450.33151 484.65560 0.00084
2.49500 449.56935 504.19229 0.00079
2.50000 448.81289 441.72500 0.00091
2.50500 448.06197 434.90835 0.00093
2.51000 447.31644 436.80585 0.00094
2.51500 446.57616 507.12300 0.00079
2.52000 445.84099 461.94309 0.00086
2.52500 445.11084 429.09189 0.00095
2.53000 444.38559 402.68073 0.00102
2.53500 443.66514 532.37842 0.00076
2.54000 442.94942 461.10757 0.00087
2.54500 442.23832 443.72175 0.00091
2.55000 441.53178 426.93437 0.00096
2.55500 440.82972 450.50595 0.00091
2.56000 440.13208 409.60277 0.00101
2.56500 439.43878 479.60245 0.00083
2.57000 438.74978 437.91665 0.00091
2.57500 438.06500 514.42247 0.00078
2.58000 437.38439 439.19352 0.00094
2.58500 436.70791 486.07682 0.00084
2.59000 436.03549 438.74543 0.00091
2.59500 435.36710 440.49002 0.00090
2.60000 434.70269 498.34987 0.00082
2.60500 434.04220 405.08959 0.00101
2.61000 433.38560 411.32644 0.00099
2.61500 432.73285 370.97399 0.00107
2.62000 432.08390 394.36679 0.00103
2.62500 431.43871 370.13441 0.00109
2.63000 430.79725 434.28648 0.00095
2.63500 430.15948 451.67614 0.00088
2.64000 429.52536 513.72256 0.00077
2.64500 428.89486 424.62177 0.00094
2.65000 428.26794 428.83735 0.00097
2.65500 427.64457 440.24118 0.00093
2.66000 427.02471 384.69909 0.00105
2.66500 426.40833 424.14062 0.00093
2.67000 425.79540 470.23547 0.00087
2.67500 425.18589 449.08383 0.00090
2.68000 424.57977 418.50878 0.00098
2.68500 423.97700 473.15730 0.00085
2.69000 423.37756 461.57023 0.00087
2.69500 422.78141 421.45483 0.00096
2.70000 422.18853 446.46225 0.00092
2.70500 421.59889 400.04527 0.00101
2.71000 421.01246 409.49674 0.00098
2.71500 420.42922 480.65834 0.00083
2.72000 419.84912 402.74436 0.00101
2.72500 419.27215 367.12630 0.00111
2.73000 418.69829 335.25346 0.00121
2.73500 418.12750 407.23850 0.00099
2.74000 417.55975 449.28706 0.00090
2.74500 416.99502 437.64949 0.00093
2.75000 416.43329 385.45363 0.00106
2.75500 415.87453 420.19104 0.00095
2.76000 415.31872 385.13901 0.00104
2.76500 414.76582 385.44310 0.00103
2.77000 414.21582 455.62303 0.00090
2.77500 413.61332 399.13005 0.00101
2.78000 413.07019 445.93026 0.00090
2.78500 412.52985 469.49440 0.00085
2.79000 411.99227 419.71545 0.00096
2.79500 411.45743 416.20669 0.00098
2.80000 410.92531 386.51440 0.00105
2.80500 410.39589 432.60307 0.00092
2.81000 409.86914 416.06969 0.00096
2.81500 409.34505 420.24051 0.00096
2.82000 408.82358 369.00292 0.00111
2.82500 408.30473 462.41910 0.00087
2.83000 407.78846 411.82415 0.00098
2.83500 407.27477 454.09826 0.00088
2.84000 406.76362 415.45715 0.00097
2.84500 406.25499 462.63410 0.00088
2.85000 405.74887 390.69486 0.00103
2.85500 405.24524 339.98960 0.00116
2.86000 404.74407 406.94209 0.00099
2.86500 404.24534 440.61056 0.00092
2.87000 403.74903 375.74367 0.00109
2.87500 403.25513 414.48351 0.00096
2.88000 402.76361 396.76908 0.00100
2.88500 402.27446 410.29699 0.00098
2.89000 401.78764 397.57447 0.00102
2.89500 401.30315 384.76127 0.00105
2.90000 400.82097 452.16880 0.00089
2.90500 400.34107 360.99805 0.00110
2.91000 399.86343 411.90942 0.00099
2.91500 399.38804 357.84117 0.00114
2.92000 398.91488 494.13233 0.00082
2.92500 398.44393 396.36248 0.00101
2.93000 397.97517 402.39458 0.00099
2.93500 397.50858 464.40551 0.00087
2.94000 397.04414 395.97805 0.00103
2.94500 396.58183 409.00866 0.00099
2.95000 396.12165 377.43118 0.00106
2.95500 395.66356 415.40183 0.00096
2.96000 395.20754 406.40593 0.00099
2.96500 394.75360 382.72252 0.00106
2.97000 394.30169 337.60883 0.00120
2.97500 393.85181 386.67939 0.00104
2.98000 393.40394 420.48341 0.00097
2.98500 392.95806 402.36502 0.00101
2.99000 392.51416 425.11759 0.00095
2.99500 392.07221 386.67908 0.00104
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