#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:21:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180074 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052031.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_7052031
loop_
_publ_author_name
'Lazar, Adina N.'
'Danylyuk, Oksana'
'Suwinska, Kinga'
'Kassab, Rima'
'Coleman, Anthony W.'
_publ_section_title
;
 Stepped layers in the complexes of para-sulfonatocalix[6]arene with
 dimethylammonium and bis-6-aminohexylammonium cations
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2116
_journal_paper_doi               10.1039/b811130h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C42 H30 O24 S6, 2(C12 H32 N3), 10(O)'
_chemical_formula_sum            'C66 H94 N6 O34 S6'
_chemical_formula_weight         1706.61
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.721(2)
_cell_angle_beta                 111.948(2)
_cell_angle_gamma                91.773(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8372(4)
_cell_length_b                   12.2645(4)
_cell_length_c                   15.1670(6)
_cell_measurement_reflns_used    10869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.91
_cell_volume                     1932.05(13)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Johnson & Burnet, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21525
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.125
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.857
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.1345
_refine_ls_shift/su_max          1.637
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3957
_refine_ls_wR_factor_ref         0.4148
_reflns_number_gt                3797
_reflns_number_total             4656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811130h.txt
_cod_data_source_block           c6s_bis6aminohexylamine
_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_original_cell_volume        1932.1(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052031
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
S1B S 0.0590(2) 0.16686(19) 0.4283(2) 0.0634(10) Uani 1 1 d . . .
S1C S -0.0735(2) 0.2197(3) 0.8991(2) 0.0701(10) Uani 1 1 d D . .
S1A S -0.4705(12) 0.3188(7) 0.0481(4) 0.047(2) Uani 0.510(19) 1 d PD A 1
O2A O -0.3715(15) 0.3610(13) 0.0179(10) 0.068(5) Uiso 0.510(19) 1 d P A 1
O3A O -0.5808(13) 0.3358(10) -0.0242(9) 0.044(4) Uiso 0.510(19) 1 d P A 1
O4A O -0.4457(10) 0.2092(9) 0.0599(7) 0.041(4) Uiso 0.510(19) 1 d P A 1
O4W1 O -0.641(2) 0.230(2) 0.045(2) 0.158(11) Uiso 0.510(19) 1 d PD A 1
S1A1 S -0.5299(11) 0.2958(7) 0.0463(5) 0.048(2) Uani 0.490(19) 1 d PD A 2
O2A2 O -0.434(3) 0.310(3) 0.008(2) 0.131(10) Uiso 0.490(19) 1 d P A 2
O3A1 O -0.627(2) 0.327(2) -0.0193(17) 0.130(9) Uiso 0.490(19) 1 d PD A 2
O4A1 O -0.519(3) 0.190(2) 0.0629(19) 0.135(9) Uiso 0.490(19) 1 d P A 2
O1C O -0.5203(5) 0.1719(4) 0.5387(4) 0.0425(14) Uani 1 1 d . C .
H1C H -0.5771 0.1993 0.5540 0.064 Uiso 1 1 calc R . .
O1B O -0.3979(5) 0.2988(4) 0.4684(4) 0.0424(14) Uani 1 1 d . . .
H1B H -0.4305 0.2520 0.4862 0.064 Uiso 1 1 calc R . .
O2B O 0.1223(5) 0.2669(4) 0.4219(4) 0.0493(15) Uani 1 1 d . . .
O1A O -0.3406(5) 0.6700(4) 0.4388(4) 0.0482(15) Uani 1 1 d . . .
H1A H -0.2667 0.6712 0.4754 0.072 Uiso 1 1 calc R . .
C1B C -0.2225(7) 0.3421(6) 0.4414(6) 0.0391(19) Uani 1 1 d . . .
C1A C -0.4417(8) 0.6101(7) 0.2617(6) 0.043(2) Uani 1 1 d . . .
O4B O 0.1305(6) 0.1343(6) 0.5140(7) 0.086(3) Uani 1 1 d . . .
C6A C -0.3736(7) 0.5835(6) 0.3470(6) 0.0389(19) Uani 1 1 d . . .
C5A C -0.3401(7) 0.4750(6) 0.3449(5) 0.0353(18) Uani 1 1 d . . .
C5B C -0.2510(7) 0.1638(6) 0.4773(6) 0.0368(18) Uani 1 1 d . C .
C4B C -0.1429(6) 0.1368(6) 0.4675(6) 0.0375(19) Uani 1 1 d . . .
H4B H -0.1141 0.0683 0.4782 0.045 Uiso 1 1 calc R . .
C5C C -0.4198(7) 0.2318(6) 0.7203(6) 0.0381(19) Uani 1 1 d . C .
C2C C -0.2114(7) 0.1535(6) 0.6966(7) 0.043(2) Uani 1 1 d . . .
H2C H -0.1402 0.1264 0.6891 0.051 Uiso 1 1 calc R C .
C6B C -0.2914(7) 0.2652(6) 0.4623(5) 0.0358(19) Uani 1 1 d . . .
C7B C -0.3197(7) 0.0857(6) 0.5083(6) 0.041(2) Uani 1 1 d . . .
H7B1 H -0.4064 0.0635 0.4588 0.049 Uiso 1 1 calc R C .
H7B2 H -0.2823 0.0144 0.5070 0.049 Uiso 1 1 calc R . .
C3B C -0.0767(7) 0.2073(7) 0.4425(7) 0.049(2) Uani 1 1 d . . .
C1C C -0.3180(7) 0.1408(6) 0.6116(6) 0.0348(18) Uani 1 1 d . C .
C3A C -0.4532(9) 0.4143(7) 0.1657(7) 0.053(2) Uani 1 1 d . . .
C3C C -0.2075(8) 0.2053(7) 0.7924(7) 0.049(2) Uani 1 1 d . C .
O3B O 0.0189(7) 0.0679(6) 0.3360(7) 0.094(3) Uani 1 1 d . . .
C2B C -0.1148(8) 0.3123(6) 0.4315(6) 0.044(2) Uani 1 1 d . . .
H2B H -0.0665 0.3627 0.4172 0.053 Uiso 1 1 calc R . .
C4A C -0.3808(7) 0.3906(7) 0.2514(6) 0.041(2) Uani 1 1 d . A .
H4A H -0.3586 0.3159 0.2463 0.049 Uiso 1 1 calc R . .
C6C C -0.4192(7) 0.1813(6) 0.6245(6) 0.0359(19) Uani 1 1 d . . .
C2A C -0.4824(8) 0.5225(7) 0.1711(6) 0.047(2) Uani 1 1 d . A .
H2A H -0.5317 0.5375 0.1114 0.056 Uiso 1 1 calc R . .
C4C C -0.3133(8) 0.2441(7) 0.8028(6) 0.046(2) Uani 1 1 d . . .
H4C H -0.3112 0.2794 0.8681 0.055 Uiso 1 1 calc R C .
C7A C -0.2566(8) 0.4607(6) 0.4414(6) 0.043(2) Uani 1 1 d . . .
H7A1 H -0.2953 0.4856 0.4900 0.051 Uiso 1 1 calc R . .
H7A2 H -0.1790 0.5148 0.4674 0.051 Uiso 1 1 calc R . .
C7C C -0.5370(8) 0.2666(7) 0.7336(6) 0.042(2) Uani 1 1 d . . .
H7C1 H -0.6088 0.2133 0.6772 0.050 Uiso 1 1 calc R C .
H7C2 H -0.5349 0.2553 0.7962 0.050 Uiso 1 1 calc R . .
O5W O 0.8851(9) 0.8442(9) 0.3071(8) 0.115(3) Uani 1 1 d . . .
O1W O 0.1350(15) 0.4812(13) 0.0194(11) 0.167(5) Uani 1 1 d . . .
O2W O 0.7933(11) 0.185(2) 0.0881(10) 0.214(9) Uani 1 1 d . . .
N1X N 0.1802(14) -0.6351(15) -0.1523(12) 0.059(4) Uiso 0.550(13) 1 d P B 1
H1X1 H 0.1326 -0.6269 -0.1164 0.088 Uiso 0.550(13) 1 calc PR B 1
H1X2 H 0.2611 -0.6219 -0.1098 0.088 Uiso 0.550(13) 1 calc PR B 1
H1X3 H 0.1609 -0.7080 -0.1965 0.088 Uiso 0.550(13) 1 calc PR B 1
C1X C 0.1573(19) -0.551(3) -0.2088(18) 0.080(7) Uiso 0.550(13) 1 d PD B 1
H1X4 H 0.2104 -0.5597 -0.2468 0.096 Uiso 0.550(13) 1 calc PR B 1
H1X5 H 0.1820 -0.4717 -0.1599 0.096 Uiso 0.550(13) 1 calc PR B 1
C2X C 0.0239(19) -0.563(2) -0.2816(15) 0.070(6) Uiso 0.550(13) 1 d PD B 1
H2X1 H 0.0197 -0.5248 -0.3316 0.084 Uiso 0.550(13) 1 calc PR B 1
H2X2 H -0.0104 -0.6458 -0.3178 0.084 Uiso 0.550(13) 1 calc PR B 1
C3X C -0.047(2) -0.511(2) -0.2247(18) 0.049(5) Uiso 0.550(13) 1 d P B 1
H3X1 H 0.0011 -0.4375 -0.1725 0.059 Uiso 0.550(13) 1 calc PR B 1
H3X2 H -0.0649 -0.5628 -0.1908 0.059 Uiso 0.550(13) 1 calc PR B 1
C4X C -0.165(3) -0.487(3) -0.292(2) 0.102(9) Uiso 0.550(13) 1 d PD B 1
H4X1 H -0.2141 -0.5612 -0.3424 0.123 Uiso 0.550(13) 1 calc PR B 1
H4X2 H -0.1465 -0.4390 -0.3289 0.123 Uiso 0.550(13) 1 calc PR B 1
C5X C -0.244(4) -0.425(3) -0.237(4) 0.151(17) Uiso 0.550(13) 1 d PD B 1
H5X1 H -0.3275 -0.4257 -0.2850 0.181 Uiso 0.550(13) 1 calc PR B 1
H5X2 H -0.2501 -0.4635 -0.1890 0.181 Uiso 0.550(13) 1 calc PR B 1
C6X C -0.174(3) -0.301(2) -0.180(2) 0.103(8) Uiso 0.550(13) 1 d PD B 1
H6X1 H -0.2040 -0.2687 -0.1265 0.124 Uiso 0.550(13) 1 calc PR B 1
H6X2 H -0.0865 -0.3077 -0.1457 0.124 Uiso 0.550(13) 1 calc PR B 1
N2X N -0.1752(19) -0.2149(18) -0.2270(16) 0.097(6) Uiso 0.550(13) 1 d P B 1
H2X3 H -0.1460 -0.2424 -0.2762 0.116 Uiso 0.550(13) 1 calc PR B 1
H2X4 H -0.1205 -0.1510 -0.1797 0.116 Uiso 0.550(13) 1 calc PR B 1
C7X C -0.3025(18) -0.175(2) -0.2756(15) 0.067(5) Uiso 0.550(13) 1 d P B 1
H7X1 H -0.2989 -0.1381 -0.3247 0.081 Uiso 0.550(13) 1 calc PR B 1
H7X2 H -0.3682 -0.2432 -0.3120 0.081 Uiso 0.550(13) 1 calc PR B 1
C8X C -0.3310(18) -0.0964(18) -0.2010(18) 0.062(5) Uiso 0.550(13) 1 d P B 1
H8X1 H -0.2797 -0.0209 -0.1800 0.074 Uiso 0.550(13) 1 calc PR B 1
H8X2 H -0.3061 -0.1233 -0.1418 0.074 Uiso 0.550(13) 1 calc PR B 1
C9X C -0.465(2) -0.0778(18) -0.2295(15) 0.066(5) Uiso 0.550(13) 1 d P B 1
H9X1 H -0.4953 -0.0687 -0.2969 0.079 Uiso 0.550(13) 1 calc PR B 1
H9X2 H -0.5135 -0.1491 -0.2360 0.079 Uiso 0.550(13) 1 calc PR B 1
C10X C -0.494(2) 0.018(3) -0.164(2) 0.096(7) Uiso 0.550(13) 1 d PD B 1
H10A H -0.4612 0.0918 -0.1665 0.115 Uiso 0.550(13) 1 calc PR B 1
H10B H -0.4552 0.0179 -0.0936 0.115 Uiso 0.550(13) 1 calc PR B 1
C11X C -0.634(2) 0.010(3) -0.196(2) 0.108(8) Uiso 0.550(13) 1 d PD B 1
H11A H -0.6628 -0.0259 -0.2693 0.130 Uiso 0.550(13) 1 calc PR B 1
H11B H -0.6506 -0.0540 -0.1721 0.130 Uiso 0.550(13) 1 calc PR B 1
N3X N -0.770(10) 0.027(9) -0.122(8) 0.32(5) Uiso 0.550(13) 1 d PD B 1
H3X3 H -0.8244 0.0677 -0.1015 0.485 Uiso 0.550(13) 1 calc PR B 1
H3X4 H -0.7006 0.0322 -0.0668 0.485 Uiso 0.550(13) 1 calc PR B 1
H3X5 H -0.8052 -0.0479 -0.1544 0.485 Uiso 0.550(13) 1 calc PR B 1
C12X C -0.738(7) 0.076(8) -0.190(7) 0.33(4) Uiso 0.550(13) 1 d PD B 1
H12A H -0.7103 0.1601 -0.1600 0.395 Uiso 0.550(13) 1 calc PR B 1
H12B H -0.8078 0.0582 -0.2560 0.395 Uiso 0.550(13) 1 calc PR B 1
O3W O -0.0066(17) -0.0422(15) -0.0755(13) 0.108(6) Uiso 0.550(13) 1 d P B 1
N1 N 0.198(3) -0.565(3) -0.110(2) 0.105(8) Uiso 0.450(13) 1 d P B 2
H1D H 0.2406 -0.4921 -0.0819 0.158 Uiso 0.450(13) 1 calc PR B 2
H1E H 0.2490 -0.6145 -0.0883 0.158 Uiso 0.450(13) 1 calc PR B 2
H1F H 0.1332 -0.5684 -0.0923 0.158 Uiso 0.450(13) 1 calc PR B 2
C1 C 0.155(4) -0.597(4) -0.216(4) 0.133(19) Uiso 0.450(13) 1 d PD B 2
H1G H 0.1080 -0.6757 -0.2470 0.160 Uiso 0.450(13) 1 calc PR B 2
H1H H 0.2251 -0.5948 -0.2358 0.160 Uiso 0.450(13) 1 calc PR B 2
C2 C 0.072(3) -0.512(3) -0.250(2) 0.078(7) Uiso 0.450(13) 1 d PD B 2
H2D H 0.1134 -0.4332 -0.2050 0.094 Uiso 0.450(13) 1 calc PR B 2
H2E H 0.0643 -0.5171 -0.3183 0.094 Uiso 0.450(13) 1 calc PR B 2
C3 C -0.054(7) -0.529(6) -0.252(5) 0.16(3) Uiso 0.450(13) 1 d P B 2
H3A H -0.1006 -0.6027 -0.3040 0.192 Uiso 0.450(13) 1 calc PR B 2
H3B H -0.0474 -0.5351 -0.1860 0.192 Uiso 0.450(13) 1 calc PR B 2
C4 C -0.124(6) -0.434(6) -0.272(5) 0.16(2) Uiso 0.450(13) 1 d P B 2
H4D H -0.1292 -0.4284 -0.3367 0.192 Uiso 0.450(13) 1 calc PR B 2
H4E H -0.0756 -0.3607 -0.2192 0.192 Uiso 0.450(13) 1 calc PR B 2
C5 C -0.254(3) -0.441(3) -0.275(3) 0.097(12) Uiso 0.450(13) 1 d PD B 2
H5A H -0.2859 -0.5193 -0.2792 0.117 Uiso 0.450(13) 1 calc PR B 2
H5B H -0.3123 -0.4190 -0.3307 0.117 Uiso 0.450(13) 1 calc PR B 2
N2 N -0.242(3) -0.247(2) -0.190(2) 0.119(9) Uiso 0.450(13) 1 d PD B 2
H2F H -0.1698 -0.2212 -0.1930 0.143 Uiso 0.450(13) 1 calc PR B 2
H2G H -0.2474 -0.1950 -0.1349 0.143 Uiso 0.450(13) 1 calc PR B 2
C6 C -0.230(5) -0.353(4) -0.173(3) 0.157(17) Uiso 0.450(13) 1 d PD B 2
H6A H -0.2907 -0.3713 -0.1464 0.189 Uiso 0.450(13) 1 calc PR B 2
H6B H -0.1461 -0.3508 -0.1233 0.189 Uiso 0.450(13) 1 calc PR B 2
C7 C -0.342(3) -0.239(2) -0.278(2) 0.124(12) Uiso 0.450(13) 1 d PD B 2
H7A H -0.4226 -0.2719 -0.2832 0.149 Uiso 0.450(13) 1 calc PR B 2
H7B H -0.3305 -0.2766 -0.3400 0.149 Uiso 0.450(13) 1 calc PR B 2
C8 C -0.329(2) -0.1074(19) -0.253(2) 0.065(6) Uiso 0.450(13) 1 d PD B 2
H8A H -0.2410 -0.0760 -0.2284 0.078 Uiso 0.450(13) 1 calc PR B 2
H8B H -0.3737 -0.0899 -0.3159 0.078 Uiso 0.450(13) 1 calc PR B 2
C9 C -0.376(4) -0.049(3) -0.179(3) 0.105(10) Uiso 0.450(13) 1 d P B 2
H9A H -0.3273 0.0296 -0.1431 0.126 Uiso 0.450(13) 1 calc PR B 2
H9B H -0.3597 -0.0901 -0.1296 0.126 Uiso 0.450(13) 1 calc PR B 2
C10 C -0.524(2) -0.036(2) -0.2214(18) 0.054(5) Uiso 0.450(13) 1 d P B 2
H10C H -0.5364 0.0196 -0.2589 0.064 Uiso 0.450(13) 1 calc PR B 2
H10D H -0.5713 -0.1115 -0.2698 0.064 Uiso 0.450(13) 1 calc PR B 2
C11 C -0.574(3) -0.002(3) -0.152(3) 0.100(10) Uiso 0.450(13) 1 d PD B 2
H11C H -0.5354 0.0791 -0.1100 0.120 Uiso 0.450(13) 1 calc PR B 2
H11D H -0.5493 -0.0493 -0.1069 0.120 Uiso 0.450(13) 1 calc PR B 2
C12 C -0.712(3) -0.007(3) -0.190(2) 0.106(10) Uiso 0.450(13) 1 d PD B 2
H12C H -0.7458 -0.0897 -0.2269 0.127 Uiso 0.450(13) 1 calc PR B 2
H12D H -0.7332 0.0320 -0.2415 0.127 Uiso 0.450(13) 1 calc PR B 2
N3 N -0.788(5) 0.035(4) -0.130(4) 0.140(17) Uiso 0.450(13) 1 d PD B 2
H3C H -0.7849 -0.0085 -0.0903 0.211 Uiso 0.450(13) 1 calc PR B 2
H3D H -0.8680 0.0295 -0.1732 0.211 Uiso 0.450(13) 1 calc PR B 2
H3E H -0.7584 0.1101 -0.0917 0.211 Uiso 0.450(13) 1 calc PR B 2
O3W1 O -0.029(3) -0.167(3) -0.195(3) 0.174(12) Uiso 0.450(13) 1 d P B 2
O4W O -0.761(2) 0.1881(18) 0.0110(15) 0.099(6) Uiso 0.450(13) 1 d P B 2
O4C O 0.0266(14) 0.1697(17) 0.8602(12) 0.064(5) Uiso 0.429(15) 1 d P C 1
O3C O -0.1027(9) 0.1599(9) 0.9571(7) 0.026(4) Uiso 0.429(15) 1 d P C 1
O2C O -0.0099(19) 0.3354(18) 0.9411(16) 0.095(7) Uiso 0.429(15) 1 d P C 1
O2C1 O 0.0264(11) 0.2424(14) 0.8809(10) 0.071(4) Uiso 0.571(15) 1 d PD C 2
O4C1 O -0.0663(19) 0.0966(18) 0.9040(15) 0.126(7) Uiso 0.571(15) 1 d P C 2
O3C1 O -0.0837(16) 0.3163(15) 0.9795(13) 0.108(6) Uiso 0.571(15) 1 d P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4B S1B O2B 112.6(4) . . ?
O4B S1B O3B 110.7(5) . . ?
O2B S1B O3B 112.8(5) . . ?
O4B S1B C3B 107.4(4) . . ?
O2B S1B C3B 106.8(4) . . ?
O3B S1B C3B 106.2(4) . . ?
O2C1 S1C O3C 136.1(7) . . ?
O2C1 S1C O2C 61.8(10) . . ?
O3C S1C O2C 122.8(9) . . ?
O2C1 S1C O3C1 112.0(9) . . ?
O3C S1C O3C1 78.7(8) . . ?
O2C S1C O3C1 51.6(10) . . ?
O2C1 S1C O4C1 102.1(10) . . ?
O3C S1C O4C1 46.2(8) . . ?
O2C S1C O4C1 144.8(12) . . ?
O3C1 S1C O4C1 123.3(11) . . ?
O2C1 S1C O4C 32.9(7) . . ?
O3C S1C O4C 113.5(8) . . ?
O2C S1C O4C 93.9(10) . . ?
O3C1 S1C O4C 139.8(10) . . ?
O4C1 S1C O4C 71.1(10) . . ?
O2C1 S1C C3C 109.5(6) . . ?
O3C S1C C3C 108.0(5) . . ?
O2C S1C C3C 110.5(9) . . ?
O3C1 S1C C3C 105.0(8) . . ?
O4C1 S1C C3C 104.3(8) . . ?
O4C S1C C3C 106.6(7) . . ?
O3A S1A O4A 124.1(9) . . ?
O3A S1A O2A 102.1(8) . . ?
O4A S1A O2A 106.4(9) . . ?
O3A S1A C3A 106.6(7) . . ?
O4A S1A C3A 108.0(6) . . ?
O2A S1A C3A 108.8(8) . . ?
O3A1 S1A1 O4A1 129.0(17) . . ?
O3A1 S1A1 O2A2 100.6(17) . . ?
O4A1 S1A1 O2A2 103.7(17) . . ?
O3A1 S1A1 C3A 111.4(12) . . ?
O4A1 S1A1 C3A 110.2(11) . . ?
O2A2 S1A1 C3A 95.0(13) . . ?
C2B C1B C6B 118.2(6) . . ?
C2B C1B C7A 120.4(7) . . ?
C6B C1B C7A 121.1(6) . . ?
C2A C1A C6A 117.4(7) . . ?
C2A C1A C7C 121.0(7) . 2_466 ?
C6A C1A C7C 121.4(7) . 2_466 ?
C1A C6A O1A 117.1(6) . . ?
C1A C6A C5A 123.4(7) . . ?
O1A C6A C5A 119.5(6) . . ?
C4A C5A C6A 116.9(7) . . ?
C4A C5A C7A 125.0(6) . . ?
C6A C5A C7A 117.9(6) . . ?
C4B C5B C6B 118.8(7) . . ?
C4B C5B C7B 119.5(6) . . ?
C6B C5B C7B 121.6(7) . . ?
C3B C4B C5B 121.0(7) . . ?
C4C C5C C6C 118.2(7) . . ?
C4C C5C C7C 120.1(7) . . ?
C6C C5C C7C 121.7(7) . . ?
C3C C2C C1C 121.0(7) . . ?
O1B C6B C5B 123.5(7) . . ?
O1B C6B C1B 114.9(6) . . ?
C5B C6B C1B 121.6(7) . . ?
C1C C7B C5B 113.2(6) . . ?
C4B C3B C2B 120.2(7) . . ?
C4B C3B S1B 119.0(6) . . ?
C2B C3B S1B 120.8(7) . . ?
C6C C1C C2C 118.3(7) . . ?
C6C C1C C7B 121.6(7) . . ?
C2C C1C C7B 120.1(7) . . ?
C2A C3A C4A 120.6(8) . . ?
C2A C3A S1A 118.5(7) . . ?
C4A C3A S1A 118.5(6) . . ?
C2A C3A S1A1 119.0(7) . . ?
C4A C3A S1A1 119.8(6) . . ?
S1A C3A S1A1 23.5(2) . . ?
C2C C3C C4C 119.1(8) . . ?
C2C C3C S1C 120.8(7) . . ?
C4C C3C S1C 120.0(7) . . ?
C1B C2B C3B 120.1(8) . . ?
C3A C4A C5A 120.5(7) . . ?
C1C C6C O1C 116.3(7) . . ?
C1C C6C C5C 122.4(7) . . ?
O1C C6C C5C 121.3(6) . . ?
C3A C2A C1A 121.2(8) . . ?
C5C C4C C3C 121.0(8) . . ?
C5A C7A C1B 118.8(6) . . ?
C1A C7C C5C 116.3(6) 2_466 . ?
N1X C1X C2X 114(2) . . ?
C3X C2X C1X 108.7(19) . . ?
C2X C3X C4X 110(2) . . ?
C3X C4X C5X 114(3) . . ?
C6X C5X C4X 105(3) . . ?
N2X C6X C5X 124(3) . . ?
C6X N2X C7X 117(2) . . ?
C8X C7X N2X 110.6(17) . . ?
C7X C8X C9X 117.0(18) . . ?
C10X C9X C8X 119(2) . . ?
C9X C10X C11X 110(2) . . ?
C12X C11X C10X 145(5) . . ?
N3X C12X C11X 98(5) . . ?
N1 C1 C2 108(3) . . ?
C3 C2 C1 116(4) . . ?
C4 C3 C2 113(5) . . ?
C3 C4 C5 118(5) . . ?
C4 C5 C6 100(4) . . ?
C6 N2 C7 120(3) . . ?
N2 C6 C5 105(4) . . ?
N2 C7 C8 100(2) . . ?
C9 C8 C7 115(3) . . ?
C8 C9 C10 117(3) . . ?
C11 C10 C9 117(2) . . ?
C10 C11 C12 117(3) . . ?
C11 C12 N3 128(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1B O4B 1.436(8) . ?
S1B O2B 1.464(6) . ?
S1B O3B 1.466(8) . ?
S1B C3B 1.766(8) . ?
S1C O2C1 1.350(11) . ?
S1C O3C 1.419(10) . ?
S1C O2C 1.43(2) . ?
S1C O3C1 1.481(18) . ?
S1C O4C1 1.54(2) . ?
S1C O4C 1.579(17) . ?
S1C C3C 1.751(9) . ?
S1A O3A 1.424(15) . ?
S1A O4A 1.430(12) . ?
S1A O2A 1.534(19) . ?
S1A C3A 1.763(10) . ?
S1A1 O3A1 1.362(17) . ?
S1A1 O4A1 1.39(3) . ?
S1A1 O2A2 1.48(3) . ?
S1A1 C3A 1.841(12) . ?
O1C C6C 1.372(9) . ?
O1B C6B 1.366(9) . ?
O1A C6A 1.392(9) . ?
C1B C2B 1.387(11) . ?
C1B C6B 1.404(11) . ?
C1B C7A 1.523(10) . ?
C1A C2A 1.377(12) . ?
C1A C6A 1.381(11) . ?
C1A C7C 1.527(11) 2_466 ?
C6A C5A 1.396(10) . ?
C5A C4A 1.389(11) . ?
C5A C7A 1.491(11) . ?
C5B C4B 1.382(10) . ?
C5B C6B 1.396(10) . ?
C5B C7B 1.516(11) . ?
C4B C3B 1.368(12) . ?
C5C C4C 1.371(11) . ?
C5C C6C 1.408(11) . ?
C5C C7C 1.532(11) . ?
C2C C3C 1.390(12) . ?
C2C C1C 1.392(11) . ?
C7B C1C 1.509(11) . ?
C3B C2B 1.413(12) . ?
C1C C6C 1.370(11) . ?
C3A C2A 1.370(12) . ?
C3A C4A 1.382(12) . ?
C3C C4C 1.401(12) . ?
C7C C1A 1.527(11) 2_466 ?
N1X C1X 1.49(3) . ?
C1X C2X 1.524(18) . ?
C2X C3X 1.46(3) . ?
C3X C4X 1.48(4) . ?
C4X C5X 1.55(2) . ?
C5X C6X 1.54(2) . ?
C6X N2X 1.43(3) . ?
N2X C7X 1.57(3) . ?
C7X C8X 1.42(3) . ?
C8X C9X 1.53(3) . ?
C9X C10X 1.45(3) . ?
C10X C11X 1.531(19) . ?
C11X C12X 1.51(2) . ?
N3X C12X 1.48(2) . ?
N1 C1 1.41(6) . ?
C1 C2 1.51(2) . ?
C2 C3 1.50(7) . ?
C3 C4 1.49(9) . ?
C4 C5 1.52(6) . ?
C5 C6 1.53(2) . ?
N2 C6 1.40(6) . ?
N2 C7 1.440(19) . ?
C7 C8 1.533(19) . ?
C8 C9 1.45(4) . ?
C9 C10 1.66(4) . ?
C10 C11 1.36(4) . ?
C11 C12 1.51(2) . ?
C12 N3 1.51(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1C H1C O1A 0.84 1.90 2.612(7) 142.0 2_466
O1B H1B O1C 0.84 1.94 2.762(8) 167.8 .
O1A H1A O2B 0.84 1.78 2.567(8) 155.2 2_566
N1X H1X1 O1W 0.91 2.09 2.84(2) 138.4 1_545
N1X H1X1 O2C 0.91 2.26 3.14(3) 161.8 1_544
N1X H1X2 O3A 0.91 2.02 2.875(19) 155.3 1_645
N1X H1X3 O5W 0.91 1.88 2.78(2) 168.6 2_655
N2X H2X3 O2B 0.92 2.27 3.14(2) 158.5 2
N2X H2X4 O3W 0.92 1.78 2.69(3) 170.5 .
N3X H3X5 O3B 0.92 2.90 3.33(12) 110.0 2_455
N3X H3X4 O4W1 0.92 2.43 2.86(12) 108.6 .
N3X H3X3 O4C 0.92 2.19 2.99(10) 146.1 1_454
N1 H1E O3A1 0.91 1.76 2.65(3) 163.8 1_645
N1 H1F O1W 0.91 1.62 2.29(3) 127.4 1_545
N1 H1F O2C1 0.91 2.46 3.01(3) 118.9 1_544
N2 H2F O3W1 0.92 1.79 2.71(5) 178.6 .
N2 H2G O4W 0.92 1.82 2.59(4) 139.9 2_455
N3 H3C O2W 0.94 2.17 2.95(6) 139.8 2
N3 H3D O3B 0.94 2.36 3.15(6) 141.6 2_455
N3 H3E O4W 0.94 1.54 2.31(5) 136.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A C1A C6A O1A -175.3(7) . . . . ?
C7C C1A C6A O1A 9.2(11) 2_466 . . . ?
C2A C1A C6A C5A 2.9(12) . . . . ?
C7C C1A C6A C5A -172.5(7) 2_466 . . . ?
C1A C6A C5A C4A -1.3(11) . . . . ?
O1A C6A C5A C4A 176.9(7) . . . . ?
C1A C6A C5A C7A 174.4(7) . . . . ?
O1A C6A C5A C7A -7.4(10) . . . . ?
C6B C5B C4B C3B -0.6(11) . . . . ?
C7B C5B C4B C3B -178.0(7) . . . . ?
C4B C5B C6B O1B 178.8(7) . . . . ?
C7B C5B C6B O1B -3.8(11) . . . . ?
C4B C5B C6B C1B -2.5(11) . . . . ?
C7B C5B C6B C1B 174.9(7) . . . . ?
C2B C1B C6B O1B -178.3(7) . . . . ?
C7A C1B C6B O1B 8.5(10) . . . . ?
C2B C1B C6B C5B 2.8(11) . . . . ?
C7A C1B C6B C5B -170.3(7) . . . . ?
C4B C5B C7B C1C 112.0(8) . . . . ?
C6B C5B C7B C1C -65.4(9) . . . . ?
C5B C4B C3B C2B 3.3(12) . . . . ?
C5B C4B C3B S1B -178.6(6) . . . . ?
O4B S1B C3B C4B -48.0(8) . . . . ?
O2B S1B C3B C4B -168.9(6) . . . . ?
O3B S1B C3B C4B 70.5(8) . . . . ?
O4B S1B C3B C2B 130.1(8) . . . . ?
O2B S1B C3B C2B 9.2(9) . . . . ?
O3B S1B C3B C2B -111.4(8) . . . . ?
C3C C2C C1C C6C 0.3(11) . . . . ?
C3C C2C C1C C7B 179.3(7) . . . . ?
C5B C7B C1C C6C 104.2(8) . . . . ?
C5B C7B C1C C2C -74.7(8) . . . . ?
O3A S1A C3A C2A -39.3(13) . . . . ?
O4A S1A C3A C2A -174.7(9) . . . . ?
O2A S1A C3A C2A 70.2(11) . . . . ?
O3A S1A C3A C4A 158.2(9) . . . . ?
O4A S1A C3A C4A 22.8(13) . . . . ?
O2A S1A C3A C4A -92.3(10) . . . . ?
O3A S1A C3A S1A1 58.5(11) . . . . ?
O4A S1A C3A S1A1 -76.9(11) . . . . ?
O2A S1A C3A S1A1 168.0(12) . . . . ?
O3A1 S1A1 C3A C2A -11.9(16) . . . . ?
O4A1 S1A1 C3A C2A -161.7(14) . . . . ?
O2A2 S1A1 C3A C2A 91.6(14) . . . . ?
O3A1 S1A1 C3A C4A 159.3(15) . . . . ?
O4A1 S1A1 C3A C4A 9.4(16) . . . . ?
O2A2 S1A1 C3A C4A -97.2(14) . . . . ?
O3A1 S1A1 C3A S1A -107.1(17) . . . . ?
O4A1 S1A1 C3A S1A 103.0(16) . . . . ?
O2A2 S1A1 C3A S1A -3.6(12) . . . . ?
C1C C2C C3C C4C 0.6(11) . . . . ?
C1C C2C C3C S1C 179.3(5) . . . . ?
O2C1 S1C C3C C2C 36.6(10) . . . . ?
O3C S1C C3C C2C -120.1(7) . . . . ?
O2C S1C C3C C2C 102.9(11) . . . . ?
O3C1 S1C C3C C2C 157.0(9) . . . . ?
O4C1 S1C C3C C2C -72.0(10) . . . . ?
O4C S1C C3C C2C 2.2(10) . . . . ?
O2C1 S1C C3C C4C -144.6(9) . . . . ?
O3C S1C C3C C4C 58.6(8) . . . . ?
O2C S1C C3C C4C -78.3(11) . . . . ?
O3C1 S1C C3C C4C -24.2(10) . . . . ?
O4C1 S1C C3C C4C 106.7(10) . . . . ?
O4C S1C C3C C4C -179.1(9) . . . . ?
C6B C1B C2B C3B -0.1(12) . . . . ?
C7A C1B C2B C3B 173.1(7) . . . . ?
C4B C3B C2B C1B -2.9(13) . . . . ?
S1B C3B C2B C1B 179.0(6) . . . . ?
C2A C3A C4A C5A 2.3(13) . . . . ?
S1A C3A C4A C5A 164.4(8) . . . . ?
S1A1 C3A C4A C5A -168.6(8) . . . . ?
C6A C5A C4A C3A -1.4(11) . . . . ?
C7A C5A C4A C3A -176.7(8) . . . . ?
C2C C1C C6C O1C 177.0(6) . . . . ?
C7B C1C C6C O1C -1.9(9) . . . . ?
C2C C1C C6C C5C -1.8(10) . . . . ?
C7B C1C C6C C5C 179.3(7) . . . . ?
C4C C5C C6C C1C 2.4(11) . . . . ?
C7C C5C C6C C1C -174.3(6) . . . . ?
C4C C5C C6C O1C -176.4(6) . . . . ?
C7C C5C C6C O1C 6.9(10) . . . . ?
C4A C3A C2A C1A -0.6(14) . . . . ?
S1A C3A C2A C1A -162.7(9) . . . . ?
S1A1 C3A C2A C1A 170.4(8) . . . . ?
C6A C1A C2A C3A -1.9(12) . . . . ?
C7C C1A C2A C3A 173.5(8) 2_466 . . . ?
C6C C5C C4C C3C -1.3(11) . . . . ?
C7C C5C C4C C3C 175.4(7) . . . . ?
C2C C3C C4C C5C -0.1(12) . . . . ?
S1C C3C C4C C5C -178.8(6) . . . . ?
C4A C5A C7A C1B -6.8(11) . . . . ?
C6A C5A C7A C1B 177.9(7) . . . . ?
C2B C1B C7A C5A 94.5(9) . . . . ?
C6B C1B C7A C5A -92.5(9) . . . . ?
C4C C5C C7C C1A 92.0(9) . . . 2_466 ?
C6C C5C C7C C1A -91.4(9) . . . 2_466 ?
N1X C1X C2X C3X 79(3) . . . . ?
C1X C2X C3X C4X 162(2) . . . . ?
C2X C3X C4X C5X -177(2) . . . . ?
C3X C4X C5X C6X 72(4) . . . . ?
C4X C5X C6X N2X 76(4) . . . . ?
C5X C6X N2X C7X 64(3) . . . . ?
C6X N2X C7X C8X 79(3) . . . . ?
N2X C7X C8X C9X -161.9(17) . . . . ?
C7X C8X C9X C10X -168(2) . . . . ?
C8X C9X C10X C11X -170(2) . . . . ?
C9X C10X C11X C12X -160(7) . . . . ?
C10X C11X C12X N3X -108(8) . . . . ?
N1 C1 C2 C3 -77(6) . . . . ?
C1 C2 C3 C4 172(5) . . . . ?
C2 C3 C4 C5 -180(4) . . . . ?
C3 C4 C5 C6 104(6) . . . . ?
C7 N2 C6 C5 43(5) . . . . ?
C4 C5 C6 N2 88(4) . . . . ?
C6 N2 C7 C8 170(4) . . . . ?
N2 C7 C8 C9 -77(4) . . . . ?
C7 C8 C9 C10 -87(3) . . . . ?
C8 C9 C10 C11 168(3) . . . . ?
C9 C10 C11 C12 -171(3) . . . . ?
C10 C11 C12 N3 -174(4) . . . . ?
