#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060206.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_4060206
loop_
_publ_author_name
'Lara A. Estroff'
'Christopher D. Incarvito'
'Andrew D. Hamilton'
_publ_contact_author
;
     Dr. Andrew D. Hamilton
     Department of Chemistry
     Yale University
     225 Prospect Street
     P.O. Box 208107
     New Haven, CT 06520-8107
     USA
;
_publ_contact_author_email       andrew.hamilton@yale.edu
_publ_contact_author_fax         '+203 432 3221'
_publ_contact_author_phone       '+203 432 5570'
_publ_section_title
;
Design of a Synthetic Foldamer that Modifies the Growth of Calcite Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2
_journal_page_last               3
_journal_paper_doi               10.1021/ja037614z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C33 H44 N6 O19 S4'
_chemical_formula_weight         956.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.844(2)
_cell_angle_beta                 82.792(2)
_cell_angle_gamma                71.115(2)
_cell_formula_units_Z            4
_cell_length_a                   13.6343(14)
_cell_length_b                   14.1508(14)
_cell_length_c                   23.889(2)
_cell_measurement_reflns_used    874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.79
_cell_measurement_theta_min      2.20
_cell_volume                     4325.9(8)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43537
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.9420
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         16022
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.479
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1289
_refine_ls_shift/su_max          0.728
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3155
_refine_ls_wR_factor_ref         0.3330
_reflns_number_gt                7360
_reflns_number_total             16022
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060206
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0719(6) 0.3378(6) -0.4326(2) 0.138(3) Uani 1 1 d . . .
O2 O 0.1975(7) 0.3774(8) -0.4045(3) 0.163(4) Uani 1 1 d . . .
O3 O 0.2203(5) 0.3395(4) -0.29690(19) 0.0898(16) Uani 1 1 d . . .
O4 O 0.2626(4) 0.1706(4) -0.2296(2) 0.0884(15) Uani 1 1 d . . .
O5 O 0.3166(4) 0.2490(4) -0.16773(19) 0.0945(16) Uani 1 1 d . . .
H5A H 0.2684 0.2732 -0.1419 0.142 Uiso 1 1 calc R . .
O6 O -0.1770(4) 0.3683(3) -0.16063(19) 0.0829(15) Uani 1 1 d . . .
O7 O 0.1301(3) 0.3342(3) -0.06641(17) 0.0680(12) Uani 1 1 d . . .
O8 O 0.3233(4) 0.2492(4) 0.02797(18) 0.0900(15) Uani 1 1 d . . .
H8A H 0.3436 0.2008 0.0504 0.135 Uiso 1 1 calc R . .
O9 O 0.1993(4) 0.1879(4) 0.0130(2) 0.0801(15) Uani 1 1 d . . .
O10 O -0.1852(4) 0.4356(5) 0.1296(2) 0.1057(19) Uani 1 1 d . . .
O11 O 0.1753(3) 0.3898(3) 0.15372(15) 0.0526(10) Uani 1 1 d . . .
O12 O 0.4146(3) 0.3024(4) 0.21238(19) 0.0802(14) Uani 1 1 d . . .
H12A H 0.4489 0.2468 0.2254 0.120 Uiso 1 1 calc R . .
O13 O 0.3184(3) 0.2145(3) 0.19134(17) 0.0684(12) Uani 1 1 d . . .
O14 O 0.0031(4) 0.3876(4) 0.39026(17) 0.0789(14) Uani 1 1 d . . .
O15 O 0.1697(4) 0.3696(4) 0.3586(2) 0.0903(16) Uani 1 1 d . . .
N1 N 0.1141(9) 0.3546(5) -0.3970(3) 0.118(3) Uani 1 1 d . . .
N2 N 0.0637(5) 0.3499(4) -0.2378(2) 0.0649(15) Uani 1 1 d . . .
N3 N -0.0215(4) 0.3599(4) -0.1323(2) 0.0704(16) Uani 1 1 d . . .
H3B H 0.0443 0.3493 -0.1457 0.084 Uiso 1 1 calc R . .
N4 N 0.0152(4) 0.3760(4) 0.0153(2) 0.0587(13) Uani 1 1 d . . .
N5 N -0.0082(4) 0.3981(3) 0.12782(19) 0.0500(12) Uani 1 1 d . . .
H5B H 0.0489 0.3884 0.1042 0.060 Uiso 1 1 calc R . .
N6 N 0.1242(3) 0.3860(3) 0.2516(2) 0.0478(12) Uani 1 1 d . . .
C1 C 0.0618(6) 0.3528(4) -0.3363(3) 0.066(2) Uani 1 1 d . . .
C2 C -0.0385(7) 0.3596(5) -0.3290(3) 0.086(3) Uani 1 1 d . . .
H2A H -0.0740 0.3611 -0.3610 0.103 Uiso 1 1 calc R . .
C3 C -0.0927(7) 0.3646(4) -0.2746(3) 0.083(2) Uani 1 1 d . . .
H3A H -0.1651 0.3723 -0.2690 0.099 Uiso 1 1 calc R . .
C4 C -0.0361(5) 0.3579(4) -0.2296(2) 0.0499(15) Uani 1 1 d . . .
C5 C 0.1148(7) 0.3500(4) -0.2916(3) 0.075(2) Uani 1 1 d . . .
C6 C 0.2639(5) 0.3343(5) -0.2453(2) 0.0674(18) Uani 1 1 d . . .
H6A H 0.2188 0.3903 -0.2214 0.081 Uiso 1 1 calc R . .
H6B H 0.3331 0.3439 -0.2538 0.081 Uiso 1 1 calc R . .
C7 C 0.2770(6) 0.2394(7) -0.2122(3) 0.079(2) Uani 1 1 d . . .
C8 C -0.0858(6) 0.3636(4) -0.1700(3) 0.0681(19) Uani 1 1 d . . .
C9 C -0.0451(5) 0.3709(4) -0.0742(3) 0.0607(18) Uani 1 1 d . . .
C10 C -0.1560(5) 0.3968(4) -0.0447(3) 0.0585(17) Uani 1 1 d . . .
H10A H -0.2145 0.4054 -0.0646 0.070 Uiso 1 1 calc R . .
C11 C -0.1655(5) 0.4073(5) 0.0149(3) 0.0654(18) Uani 1 1 d . . .
H11A H -0.2318 0.4191 0.0363 0.078 Uiso 1 1 calc R . .
C12 C -0.0865(5) 0.4010(5) 0.0399(3) 0.0594(16) Uani 1 1 d . . .
C13 C 0.0303(6) 0.3643(4) -0.0385(3) 0.0693(19) Uani 1 1 d . . .
C14 C 0.2046(5) 0.3332(4) -0.0360(2) 0.0551(15) Uani 1 1 d . . .
H14A H 0.1810 0.3956 -0.0142 0.066 Uiso 1 1 calc R . .
H14B H 0.2665 0.3344 -0.0621 0.066 Uiso 1 1 calc R . .
C15 C 0.2395(5) 0.2437(5) 0.0060(3) 0.0637(18) Uani 1 1 d . . .
C16 C -0.1009(5) 0.4149(4) 0.1038(3) 0.0555(15) Uani 1 1 d . . .
C17 C 0.0032(5) 0.3953(4) 0.1838(3) 0.0710(19) Uani 1 1 d . . .
C18 C -0.0743(4) 0.3929(4) 0.2270(3) 0.0546(15) Uani 1 1 d . . .
H18A H -0.1416 0.3952 0.2191 0.066 Uiso 1 1 calc R . .
C19 C -0.0492(5) 0.3867(4) 0.2849(2) 0.0536(15) Uani 1 1 d . . .
H19A H -0.0978 0.3832 0.3165 0.064 Uiso 1 1 calc R . .
C20 C 0.0518(4) 0.3861(4) 0.2902(2) 0.0463(14) Uani 1 1 d . . .
C21 C 0.1020(4) 0.3898(4) 0.1973(3) 0.0572(17) Uani 1 1 d . . .
C22 C 0.2711(5) 0.3910(5) 0.1676(3) 0.0720(19) Uani 1 1 d . . .
H22A H 0.2582 0.4411 0.1973 0.086 Uiso 1 1 calc R . .
H22B H 0.3089 0.4129 0.1339 0.086 Uiso 1 1 calc R . .
C23 C 0.3397(4) 0.2925(5) 0.1880(2) 0.0455(14) Uani 1 1 d . . .
C24 C 0.0787(6) 0.3783(4) 0.3512(3) 0.0629(17) Uani 1 1 d . . .
C25 C 0.0180(6) 0.3900(6) 0.4490(3) 0.098(3) Uani 1 1 d . . .
H25A H -0.0481 0.3973 0.4726 0.147 Uiso 1 1 calc R . .
H25B H 0.0418 0.4467 0.4549 0.147 Uiso 1 1 calc R . .
H25C H 0.0705 0.3277 0.4592 0.147 Uiso 1 1 calc R . .
O1A O -0.0154(19) 0.110(2) 0.0741(12) 0.159(14) Uani 0.50 1 d PD A 1
O2A O -0.1760(6) 0.1968(7) 0.1070(3) 0.060(2) Uani 0.50 1 d PD A 1
O1B O -0.0259(13) 0.150(2) 0.0643(7) 0.104(7) Uani 0.50 1 d PD A 2
O2B O -0.1427(11) 0.1027(12) 0.1074(4) 0.110(4) Uani 0.50 1 d PD A 2
O3' O -0.1811(3) 0.1391(3) 0.21667(18) 0.0640(11) Uani 1 1 d . A .
O4' O -0.2635(3) 0.2992(4) 0.28436(19) 0.0754(13) Uani 1 1 d . . .
H4'A H -0.2902 0.3454 0.3077 0.113 Uiso 1 1 calc R . .
O5' O -0.3214(4) 0.2084(3) 0.35179(18) 0.0793(13) Uani 1 1 d . . .
O6' O 0.2041(3) 0.1177(3) 0.30771(17) 0.0645(12) Uani 1 1 d . . .
O7' O -0.1128(3) 0.1495(3) 0.43820(15) 0.0635(11) Uani 1 1 d . . .
O8' O -0.3026(3) 0.2632(3) 0.55572(17) 0.0697(12) Uani 1 1 d . . .
O9' O -0.1857(3) 0.3216(3) 0.4990(2) 0.0806(14) Uani 1 1 d . . .
H9'A H -0.2142 0.3670 0.5227 0.121 Uiso 1 1 calc R . .
O10' O 0.1802(4) 0.0924(4) 0.6074(2) 0.0906(15) Uani 1 1 d . . .
O11' O -0.1814(4) 0.1178(3) 0.65875(17) 0.0687(12) Uani 1 1 d . . .
O12' O -0.4376(4) 0.2415(4) 0.7255(2) 0.0929(15) Uani 1 1 d . . .
O13' O -0.3070(4) 0.2988(3) 0.70183(16) 0.0679(12) Uani 1 1 d . . .
H13A H -0.3523 0.3481 0.7179 0.102 Uiso 1 1 calc R . .
O14' O -0.0685(4) 0.1155(4) 0.8863(2) 0.0898(15) Uiso 1 1 d . . .
O15' O -0.2266(4) 0.1327(4) 0.8651(2) 0.0889(15) Uiso 1 1 d . . .
N1' N -0.0738(7) 0.1518(5) 0.1081(4) 0.083(2) Uani 1 1 d . . .
N2' N -0.0394(3) 0.1326(3) 0.25977(19) 0.0463(11) Uani 1 1 d . A .
N3' N 0.0433(3) 0.1291(3) 0.35745(16) 0.0444(11) Uani 1 1 d . . .
H3'B H -0.0222 0.1387 0.3528 0.053 Uiso 1 1 calc R . .
N4' N -0.0053(4) 0.1208(3) 0.51008(18) 0.0527(12) Uani 1 1 d . . .
N5' N 0.0050(4) 0.1149(3) 0.62020(19) 0.0555(12) Uani 1 1 d . . .
H5'A H -0.0501 0.1275 0.6018 0.067 Uiso 1 1 calc R . .
N6' N -0.1534(4) 0.1176(3) 0.7511(2) 0.0587(14) Uani 1 1 d . . .
C1' C -0.0258(5) 0.1464(4) 0.1603(2) 0.0471(14) Uani 1 1 d . A .
C2' C 0.0711(4) 0.1474(4) 0.1570(2) 0.0446(13) Uani 1 1 d . . .
H2'A H 0.1085 0.1519 0.1212 0.054 Uiso 1 1 calc R A .
C3' C 0.1180(4) 0.1420(4) 0.2054(2) 0.0395(12) Uani 1 1 d . A .
H3'A H 0.1877 0.1431 0.2036 0.047 Uiso 1 1 calc R . .
C4' C 0.0624(5) 0.1352(3) 0.2550(2) 0.0413(13) Uani 1 1 d . . .
C5' C -0.0856(5) 0.1416(5) 0.2156(2) 0.0554(15) Uani 1 1 d . . .
C6' C -0.2306(5) 0.1267(6) 0.2693(3) 0.079(2) Uani 1 1 d . . .
H6'A H -0.1810 0.0754 0.2909 0.094 Uiso 1 1 calc R A .
H6'B H -0.2894 0.1022 0.2647 0.094 Uiso 1 1 calc R . .
C7' C -0.2733(5) 0.2264(6) 0.3035(3) 0.0682(19) Uani 1 1 d . A .
C8' C 0.1085(5) 0.1252(4) 0.3101(2) 0.0559(15) Uani 1 1 d . A .
C9' C 0.0660(4) 0.1200(4) 0.4127(2) 0.0500(14) Uani 1 1 d . . .
C10' C 0.1683(5) 0.0956(4) 0.4292(2) 0.0581(16) Uani 1 1 d . . .
H10B H 0.2297 0.0822 0.4032 0.070 Uiso 1 1 calc R . .
C11' C 0.1687(6) 0.0935(6) 0.4891(3) 0.092(2) Uani 1 1 d . . .
H11B H 0.2335 0.0828 0.5033 0.110 Uiso 1 1 calc R . .
C12' C 0.0864(5) 0.1052(4) 0.5256(2) 0.0550(16) Uani 1 1 d . . .
C13' C -0.0182(5) 0.1302(4) 0.4565(2) 0.0511(14) Uani 1 1 d . . .
C14' C -0.1983(5) 0.1644(6) 0.4805(3) 0.081(2) Uani 1 1 d . . .
H14C H -0.2598 0.1626 0.4631 0.097 Uiso 1 1 calc R . .
H14D H -0.1817 0.1086 0.5083 0.097 Uiso 1 1 calc R . .
C15' C -0.2238(6) 0.2535(5) 0.5086(4) 0.088(3) Uani 1 1 d . . .
C16' C 0.0980(5) 0.1023(5) 0.5842(3) 0.0617(16) Uani 1 1 d . . .
C17' C -0.0189(5) 0.1119(4) 0.6777(2) 0.0505(14) Uani 1 1 d . . .
C18' C 0.0510(5) 0.1143(4) 0.7175(2) 0.0523(15) Uani 1 1 d . . .
H18B H 0.1197 0.1160 0.7062 0.063 Uiso 1 1 calc R . .
C19' C 0.0111(5) 0.1140(4) 0.7724(2) 0.0572(16) Uani 1 1 d . . .
H19B H 0.0553 0.1133 0.8003 0.069 Uiso 1 1 calc R . .
C20' C -0.0919(6) 0.1148(4) 0.7909(2) 0.0581(16) Uani 1 1 d . . .
C21' C -0.1189(5) 0.1163(4) 0.6996(3) 0.0542(15) Uani 1 1 d . . .
C22' C -0.2893(5) 0.1298(5) 0.6742(2) 0.0602(16) Uani 1 1 d . . .
H22C H -0.2973 0.0771 0.7017 0.072 Uiso 1 1 calc R . .
H22D H -0.3229 0.1251 0.6406 0.072 Uiso 1 1 calc R . .
C23' C -0.3405(6) 0.2349(5) 0.7011(3) 0.0655(18) Uani 1 1 d . . .
C24' C -0.1363(5) 0.1162(4) 0.8492(3) 0.071(2) Uani 1 1 d . . .
C25' C -0.1041(6) 0.1250(6) 0.9466(3) 0.095(2) Uani 1 1 d . . .
H25D H -0.0455 0.1219 0.9674 0.142 Uiso 1 1 calc R . .
H25E H -0.1313 0.0703 0.9594 0.142 Uiso 1 1 calc R . .
H25F H -0.1593 0.1891 0.9536 0.142 Uiso 1 1 calc R . .
