#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150759.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_7150759
loop_
_publ_author_name
'Mateus, Pedro'
'Delgado, Rita'
'Brandão, Paula'
'Carvalho, Sílvia'
'Félix, Vítor'
_publ_section_title
;
 Selective recognition of tetrahedral dianions by a hexaaza cryptand
 receptor
;
_journal_issue                   22
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4661
_journal_page_last               4673
_journal_paper_doi               10.1039/b912940e
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C54 H109 N6 O27.5 S3'
_chemical_formula_weight         1378.65
_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                99.510(2)
_cell_angle_beta                 99.578(2)
_cell_angle_gamma                98.598(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5490(5)
_cell_length_b                   15.0384(6)
_cell_length_c                   19.0959(7)
_cell_measurement_temperature    150(2)
_cell_volume                     3446.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PYMOL (DeLano Scientific LLC 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega phi 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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55623
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.37
_diffrn_standards_interval_count 0.5
_diffrn_standards_interval_time  120
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         16070
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1362P)²+4.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                10951
_reflns_number_total             16070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912940e.txt
_cod_data_source_block           referee
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+4.6118P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+4.6118P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H109 N6 O27.50 S3'
_cod_database_code               7150759
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7660(3) 0.1517(2) -0.01721(16) 0.0453(8) Uani 1 d . . .
H1A H 0.8157 0.1227 -0.0381 0.054 Uiso 1 calc R . .
H1B H 0.7912 0.1644 0.0321 0.054 Uiso 1 calc R . .
N2 N 0.6540(2) -0.28138(18) -0.08803(15) 0.0295(6) Uani 1 d . . .
H2A H 0.5874 -0.2822 -0.0738 0.035 Uiso 1 calc R . .
H2B H 0.6532 -0.2493 -0.1251 0.035 Uiso 1 calc R . .
N3 N 0.4866(2) -0.2849(2) -0.37273(16) 0.0355(6) Uani 1 d . . .
H3A H 0.4485 -0.2687 -0.3368 0.043 Uiso 1 calc R . .
H3B H 0.5548 -0.2478 -0.3609 0.043 Uiso 1 calc R . .
N4 N 0.5072(2) 0.1348(2) -0.32883(16) 0.0349(7) Uani 1 d . . .
H4A H 0.5093 0.1038 -0.2911 0.042 Uiso 1 calc R . .
H4B H 0.4357 0.1418 -0.3430 0.042 Uiso 1 calc R . .
N5 N 1.0117(2) 0.15622(18) -0.27272(15) 0.0294(6) Uani 1 d . . .
H5A H 0.9468 0.1209 -0.2992 0.035 Uiso 1 calc R . .
H5B H 1.0579 0.1664 -0.3044 0.035 Uiso 1 calc R . .
N6 N 0.9684(2) -0.28368(18) -0.27952(14) 0.0295(6) Uani 1 d . . .
H6A H 0.9392 -0.2538 -0.2433 0.035 Uiso 1 calc R . .
H6B H 1.0405 -0.2844 -0.2604 0.035 Uiso 1 calc R . .
C1 C 0.6586(4) 0.0881(3) -0.0338(2) 0.0492(11) Uani 1 d . . .
H1C H 0.6368 0.0650 -0.0867 0.059 Uiso 1 calc R . .
H1D H 0.6016 0.1212 -0.0181 0.059 Uiso 1 calc R . .
C2 C 0.6665(4) 0.0080(2) 0.00468(19) 0.0450(10) Uani 1 d . . .
C3 C 0.6360(3) 0.0131(2) 0.07183(18) 0.0385(8) Uani 1 d . . .
H3 H 0.6132 0.0666 0.0937 0.046 Uiso 1 calc R . .
C4 C 0.6394(3) -0.0612(3) 0.10670(19) 0.0411(9) Uani 1 d . . .
H4 H 0.6173 -0.0586 0.1521 0.049 Uiso 1 calc R . .
C5 C 0.6745(4) -0.1386(3) 0.0758(2) 0.0454(9) Uani 1 d . . .
H5 H 0.6754 -0.1889 0.0999 0.055 Uiso 1 calc R . .
C6 C 0.7086(3) -0.1436(3) 0.0094(2) 0.0394(8) Uani 1 d . . .
C7 C 0.7040(3) -0.0699(3) -0.02568(19) 0.0411(9) Uani 1 d . . .
H7 H 0.7266 -0.0724 -0.0709 0.049 Uiso 1 calc R . .
C8 C 0.7435(3) -0.2293(3) -0.0249(2) 0.0433(9) Uani 1 d . . .
H8A H 0.7571 -0.2685 0.0113 0.052 Uiso 1 calc R . .
H8B H 0.8126 -0.2129 -0.0422 0.052 Uiso 1 calc R . .
C9 C 0.6634(3) -0.3792(2) -0.11753(19) 0.0330(7) Uani 1 d . . .
H9A H 0.7279 -0.3955 -0.0883 0.040 Uiso 1 calc R . .
H9B H 0.5970 -0.4214 -0.1138 0.040 Uiso 1 calc R . .
C10 C 0.6758(3) -0.3899(2) -0.19578(18) 0.0285(7) Uani 1 d . . .
C11 C 0.5843(3) -0.3918(2) -0.24958(19) 0.0320(7) Uani 1 d . . .
C12 C 0.4712(3) -0.3931(2) -0.2298(2) 0.0384(8) Uani 1 d . . .
H12A H 0.4802 -0.3587 -0.1797 0.046 Uiso 1 calc R . .
H12B H 0.4273 -0.3615 -0.2624 0.046 Uiso 1 calc R . .
C13 C 0.4089(4) -0.4896(3) -0.2353(3) 0.0603(13) Uani 1 d . . .
H13A H 0.4012 -0.5245 -0.2845 0.072 Uiso 1 calc R . .
H13B H 0.3358 -0.4864 -0.2242 0.072 Uiso 1 calc R . .
H13C H 0.4494 -0.5199 -0.2007 0.072 Uiso 1 calc R . .
C14 C 0.5976(3) -0.3914(2) -0.32082(18) 0.0320(7) Uani 1 d . . .
C15 C 0.5000(3) -0.3838(3) -0.3768(2) 0.0395(8) Uani 1 d . . .
H15A H 0.5108 -0.4094 -0.4258 0.047 Uiso 1 calc R . .
H15B H 0.4325 -0.4201 -0.3683 0.047 Uiso 1 calc R . .
C16 C 0.4271(3) -0.2704(3) -0.44232(19) 0.0446(9) Uani 1 d . . .
H16A H 0.3570 -0.3149 -0.4569 0.054 Uiso 1 calc R . .
H16B H 0.4715 -0.2836 -0.4798 0.054 Uiso 1 calc R . .
C17 C 0.4024(3) -0.1751(3) -0.44069(17) 0.0367(8) Uani 1 d . . .
C18 C 0.2984(3) -0.1679(3) -0.47369(19) 0.0440(10) Uani 1 d . . .
H18 H 0.2434 -0.2215 -0.4903 0.053 Uiso 1 calc R . .
C19 C 0.2732(3) -0.0843(3) -0.4829(2) 0.0567(13) Uani 1 d . . .
H19 H 0.2021 -0.0804 -0.5073 0.068 Uiso 1 calc R . .
C20 C 0.3526(3) -0.0052(3) -0.4564(2) 0.0538(12) Uani 1 d . . .
H20 H 0.3356 0.0526 -0.4633 0.065 Uiso 1 calc R . .
C21 C 0.4563(3) -0.0102(3) -0.41981(18) 0.0350(8) Uani 1 d . . .
C22 C 0.4817(3) -0.0951(3) -0.41286(17) 0.0344(8) Uani 1 d . . .
H22 H 0.5531 -0.0993 -0.3892 0.041 Uiso 1 calc R . .
C23 C 0.5398(3) 0.0775(2) -0.39057(17) 0.0321(7) Uani 1 d . . .
H23A H 0.6127 0.0622 -0.3741 0.039 Uiso 1 calc R . .
H23B H 0.5457 0.1127 -0.4296 0.039 Uiso 1 calc R . .
C24 C 0.5781(3) 0.2292(2) -0.30138(19) 0.0338(7) Uani 1 d . . .
H24A H 0.5996 0.2535 -0.3431 0.041 Uiso 1 calc R . .
H24B H 0.5338 0.2708 -0.2788 0.041 Uiso 1 calc R . .
C25 C 0.6809(3) 0.2302(2) -0.24684(17) 0.0298(7) Uani 1 d . . .
C26 C 0.6728(3) 0.2306(2) -0.17404(19) 0.0342(8) Uani 1 d . . .
C27 C 0.5632(4) 0.2377(3) -0.1520(2) 0.0431(9) Uani 1 d . . .
H27A H 0.5570 0.2073 -0.1103 0.052 Uiso 1 calc R . .
H27B H 0.5026 0.2061 -0.1927 0.052 Uiso 1 calc R . .
C28 C 0.5534(4) 0.3390(3) -0.1314(3) 0.0578(12) Uani 1 d . . .
H28A H 0.6125 0.3698 -0.0905 0.069 Uiso 1 calc R . .
H28B H 0.4821 0.3429 -0.1177 0.069 Uiso 1 calc R . .
H28C H 0.5593 0.3688 -0.1729 0.069 Uiso 1 calc R . .
C29 C 0.7675(3) 0.2351(2) -0.12236(18) 0.0365(8) Uani 1 d . . .
C30 C 0.7622(4) 0.2414(2) -0.04324(19) 0.0451(10) Uani 1 d . . .
H30A H 0.6934 0.2624 -0.0349 0.054 Uiso 1 calc R . .
H30B H 0.8245 0.2883 -0.0139 0.054 Uiso 1 calc R . .
C31 C 0.8717(3) 0.2402(2) -0.14178(18) 0.0343(8) Uani 1 d . . .
C32 C 0.9760(4) 0.2555(2) -0.08449(19) 0.0435(9) Uani 1 d . . .
H32A H 1.0315 0.2248 -0.1050 0.052 Uiso 1 calc R . .
H32B H 0.9596 0.2279 -0.0430 0.052 Uiso 1 calc R . .
C33 C 1.0230(4) 0.3584(3) -0.0579(2) 0.0520(11) Uani 1 d . . .
H33A H 1.0386 0.3859 -0.0990 0.062 Uiso 1 calc R . .
H33B H 1.0910 0.3662 -0.0220 0.062 Uiso 1 calc R . .
H33C H 0.9692 0.3884 -0.0358 0.062 Uiso 1 calc R . .
C34 C 0.8795(3) 0.2392(2) -0.21473(17) 0.0291(7) Uani 1 d . . .
C35 C 0.7841(3) 0.2354(2) -0.26692(16) 0.0266(6) Uani 1 d . . .
C36 C 0.7954(3) 0.2460(2) -0.34309(17) 0.0282(7) Uani 1 d . . .
H36A H 0.7288 0.2113 -0.3778 0.034 Uiso 1 calc R . .
H36B H 0.8594 0.2201 -0.3555 0.034 Uiso 1 calc R . .
C37 C 0.8107(3) 0.3476(2) -0.3501(2) 0.0386(8) Uani 1 d . . .
H37A H 0.7457 0.3726 -0.3403 0.046 Uiso 1 calc R . .
H37B H 0.8203 0.3526 -0.3993 0.046 Uiso 1 calc R . .
H37C H 0.8757 0.3824 -0.3152 0.046 Uiso 1 calc R . .
C38 C 0.9887(3) 0.2473(2) -0.23769(18) 0.0314(7) Uani 1 d . . .
H38A H 1.0475 0.2744 -0.1948 0.038 Uiso 1 calc R . .
H38B H 0.9908 0.2895 -0.2723 0.038 Uiso 1 calc R . .
C39 C 1.0628(3) 0.1036(2) -0.21986(19) 0.0366(8) Uani 1 d . . .
H39A H 1.1288 0.1432 -0.1878 0.044 Uiso 1 calc R . .
H39B H 1.0099 0.0856 -0.1893 0.044 Uiso 1 calc R . .
C40 C 1.0946(3) 0.0192(2) -0.25864(18) 0.0314(7) Uani 1 d . . .
C41 C 1.0204(3) -0.0632(2) -0.27849(18) 0.0312(7) Uani 1 d . . .
H41 H 0.9493 -0.0660 -0.2670 0.037 Uiso 1 calc R . .
C42 C 1.0484(3) -0.1414(2) -0.31492(17) 0.0305(7) Uani 1 d . . .
C43 C 1.1532(3) -0.1373(2) -0.3299(2) 0.0362(8) Uani 1 d . . .
H43 H 1.1736 -0.1909 -0.3537 0.043 Uiso 1 calc R . .
C44 C 1.2286(3) -0.0555(3) -0.3104(2) 0.0405(8) Uani 1 d . . .
H44 H 1.3004 -0.0534 -0.3206 0.049 Uiso 1 calc R . .
C45 C 1.1989(3) 0.0227(2) -0.2763(2) 0.0391(8) Uani 1 d . . .
H45 H 1.2494 0.0791 -0.2647 0.047 Uiso 1 calc R . .
C46 C 0.9664(3) -0.2299(2) -0.33816(19) 0.0360(8) Uani 1 d . . .
H46A H 0.8917 -0.2162 -0.3515 0.043 Uiso 1 calc R . .
H46B H 0.9834 -0.2668 -0.3815 0.043 Uiso 1 calc R . .
C47 C 0.9067(3) -0.3822(2) -0.30192(18) 0.0295(7) Uani 1 d . . .
H47A H 0.9019 -0.4037 -0.3544 0.035 Uiso 1 calc R . .
H47B H 0.9474 -0.4220 -0.2756 0.035 Uiso 1 calc R . .
C48 C 0.7925(2) -0.3893(2) -0.28560(17) 0.0271(6) Uani 1 d . . .
C49 C 0.7018(3) -0.3891(2) -0.33981(17) 0.0296(7) Uani 1 d . . .
C50 C 0.7156(3) -0.3851(2) -0.41631(18) 0.0343(7) Uani 1 d . . .
H50A H 0.7897 -0.3505 -0.4150 0.041 Uiso 1 calc R . .
H50B H 0.6609 -0.3514 -0.4381 0.041 Uiso 1 calc R . .
C51 C 0.7015(4) -0.4799(3) -0.4642(2) 0.0456(9) Uani 1 d . . .
H51A H 0.7626 -0.5098 -0.4476 0.055 Uiso 1 calc R . .
H51B H 0.7008 -0.4734 -0.5145 0.055 Uiso 1 calc R . .
H51C H 0.6320 -0.5173 -0.4611 0.055 Uiso 1 calc R . .
C52 C 0.7803(3) -0.3885(2) -0.21325(17) 0.0271(6) Uani 1 d . . .
C53 C 0.8793(3) -0.3863(2) -0.15473(18) 0.0322(7) Uani 1 d . . .
H53A H 0.8726 -0.3463 -0.1095 0.039 Uiso 1 calc R . .
H53B H 0.9466 -0.3592 -0.1698 0.039 Uiso 1 calc R . .
C54 C 0.8907(3) -0.4811(3) -0.1397(2) 0.0439(9) Uani 1 d . . .
H54A H 0.8231 -0.5093 -0.1266 0.053 Uiso 1 calc R . .
H54B H 0.9528 -0.4755 -0.0996 0.053 Uiso 1 calc R . .
H54C H 0.9035 -0.5194 -0.1831 0.053 Uiso 1 calc R . .
S1 S 0.78879(6) 0.28994(5) 0.15649(4) 0.02608(18) Uani 1 d . . .
O11 O 0.8245(2) 0.3086(2) 0.23527(13) 0.0514(7) Uani 1 d . . .
O12 O 0.67420(19) 0.24352(18) 0.13588(16) 0.0473(7) Uani 1 d . . .
O13 O 0.85877(19) 0.23103(18) 0.12476(14) 0.0394(6) Uani 1 d . . .
O14 O 0.8013(3) 0.37688(19) 0.13120(18) 0.0547(8) Uani 1 d . . .
S2 S 0.72695(6) -0.14332(5) -0.23674(4) 0.02722(19) Uani 1 d . . .
O21 O 0.63855(19) -0.17889(16) -0.20088(13) 0.0337(5) Uani 1 d . . .
O22 O 0.7438(2) -0.04171(15) -0.22224(13) 0.0337(5) Uani 1 d . . .
O23 O 0.82899(19) -0.17276(16) -0.20731(13) 0.0348(5) Uani 1 d . . .
O24 O 0.6957(2) -0.17703(17) -0.31572(12) 0.0355(5) Uani 1 d . . .
S31 S 0.73380(10) 0.75569(9) 0.35720(9) 0.0276(5) Uani 0.592(4) d PD A 1
O311 O 0.8570(4) 0.7852(6) 0.3608(5) 0.0372(19) Uani 0.592(4) d PD A 1
O321 O 0.7201(5) 0.6658(3) 0.3825(3) 0.0470(14) Uani 0.592(4) d PDU A 1
O331 O 0.6783(5) 0.7514(4) 0.2803(2) 0.0387(14) Uani 0.592(4) d PD A 1
O341 O 0.6871(3) 0.8223(3) 0.4049(2) 0.0440(11) Uani 0.592(4) d PD A 1
S32 S 0.74960(19) 0.73773(15) 0.31119(15) 0.0377(8) Uani 0.408(4) d PD A 2
O312 O 0.8440(8) 0.8090(9) 0.3607(9) 0.058(5) Uani 0.408(4) d PD A 2
O322 O 0.7121(7) 0.6719(5) 0.3594(4) 0.0374(18) Uani 0.408(4) d PDU A 2
O332 O 0.6572(7) 0.7881(7) 0.2880(6) 0.063(3) Uani 0.408(4) d PD A 2
O342 O 0.7814(5) 0.6860(4) 0.2449(3) 0.0470(18) Uani 0.408(4) d PD A 2
OW1 O 0.80866(19) 0.03546(16) -0.33900(12) 0.0339(5) Uani 1 d . . .
OW2 O 0.4617(2) -0.3070(2) -0.03930(16) 0.0517(7) Uani 1 d . . .
OW3 O 0.4657(2) 0.98532(17) 0.23114(13) 0.0394(6) Uani 1 d . . .
OW4 O 0.1062(3) 0.95133(19) 0.09628(14) 0.0521(7) Uani 1 d . . .
OW5 O 0.5763(2) 0.17394(18) 0.24877(15) 0.0427(6) Uani 1 d . . .
OW6 O 0.8956(2) 0.5410(2) 0.2333(2) 0.0650(10) Uani 1 d . . .
OW7 O 0.0123(3) 0.1168(3) 0.08400(18) 0.0769(11) Uani 1 d . . .
OW8 O 0.7682(4) 0.3704(3) 0.3673(2) 0.0811(12) Uani 1 d . . .
OW9 O 0.8666(4) 0.5570(3) 0.3793(2) 0.0836(11) Uani 1 d . . .
OW11 O 0.9314(8) 0.8245(7) 0.4979(4) 0.099(3) Uani 0.50 d P . .
OW12 O 1.0169(7) 0.7787(11) 0.4784(5) 0.148(6) Uani 0.50 d P . .
OW13 O 0.7480(4) 0.6490(3) 0.1650(3) 0.0332(10) Uani 0.50 d P B 1
OW14 O 0.7154(7) 0.6374(5) 0.1008(5) 0.082(2) Uani 0.50 d P C 2
OW15 O 0.2337(5) 0.1342(3) 0.4401(2) 0.0633(12) Uani 0.75 d P D 1
OW16 O 0.1407(15) 0.0865(13) 0.4637(8) 0.096(7) Uani 0.25 d P E 2
OW10 O 0.5115(4) 0.6167(4) 0.4150(3) 0.0416(12) Uani 0.50 d P . .
OW17 O 0.5829(6) 0.7455(5) 0.4460(4) 0.0662(17) Uani 0.50 d P . .
OW18 O 0.9661(10) 0.9700(16) 0.4703(10) 0.269(14) Uani 0.50 d P . .
OW19 O 1.0544(17) 0.6617(11) 0.5121(11) 0.077(7) Uani 0.25 d P F 1
OW20 O 1.0354(12) 0.6170(16) 0.5169(11) 0.092(8) Uani 0.25 d P G 2
OW21 O 0.7812(6) 0.4718(5) 0.0275(4) 0.0676(18) Uani 0.50 d P . .
OW22 O 0.6632(8) 0.4892(5) 0.0594(4) 0.091(3) Uani 0.50 d P H 1
OW23 O 0.5442(7) 0.4913(5) 0.0203(4) 0.079(2) Uani 0.50 d P . 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'
N N 0.0061 0.0033 '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'
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
C1 N1 C30 114.2(3) . . ?
C1 N1 H1A 108.7 . . ?
C30 N1 H1A 108.7 . . ?
C1 N1 H1B 108.7 . . ?
C30 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C9 N2 C8 116.2(3) . . ?
C9 N2 H2A 108.2 . . ?
C8 N2 H2A 108.2 . . ?
C9 N2 H2B 108.2 . . ?
C8 N2 H2B 108.2 . . ?
H2A N2 H2B 107.4 . . ?
C16 N3 C15 111.4(3) . . ?
C16 N3 H3A 109.3 . . ?
C15 N3 H3A 109.3 . . ?
C16 N3 H3B 109.3 . . ?
C15 N3 H3B 109.3 . . ?
H3A N3 H3B 108.0 . . ?
C23 N4 C24 115.1(2) . . ?
C23 N4 H4A 108.5 . . ?
C24 N4 H4A 108.5 . . ?
C23 N4 H4B 108.5 . . ?
C24 N4 H4B 108.5 . . ?
H4A N4 H4B 107.5 . . ?
C39 N5 C38 114.0(3) . . ?
C39 N5 H5A 108.8 . . ?
C38 N5 H5A 108.8 . . ?
C39 N5 H5B 108.8 . . ?
C38 N5 H5B 108.8 . . ?
H5A N5 H5B 107.7 . . ?
C46 N6 C47 115.5(2) . . ?
C46 N6 H6A 108.4 . . ?
C47 N6 H6A 108.4 . . ?
C46 N6 H6B 108.4 . . ?
C47 N6 H6B 108.4 . . ?
H6A N6 H6B 107.5 . . ?
N1 C1 C2 110.2(4) . . ?
N1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 118.7(4) . . ?
C7 C2 C1 121.5(3) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 C8 121.1(4) . . ?
C5 C6 C8 120.4(3) . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C6 C8 N2 109.6(3) . . ?
C6 C8 H8A 109.8 . . ?
N2 C8 H8A 109.8 . . ?
C6 C8 H8B 109.8 . . ?
N2 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 N2 110.5(3) . . ?
C10 C9 H9A 109.6 . . ?
N2 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C52 120.3(3) . . ?
C11 C10 C9 119.4(3) . . ?
C52 C10 C9 120.0(3) . . ?
C14 C11 C10 119.7(3) . . ?
C14 C11 C12 120.6(3) . . ?
C10 C11 C12 119.7(3) . . ?
C13 C12 C11 113.0(3) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C49 121.3(3) . . ?
C11 C14 C15 118.9(3) . . ?
C49 C14 C15 119.5(3) . . ?
N3 C15 C14 110.8(3) . . ?
N3 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 C17 114.4(3) . . ?
N3 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N3 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C22 119.3(4) . . ?
C18 C17 C16 117.1(3) . . ?
C22 C17 C16 123.4(3) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 C23 121.7(3) . . ?
C20 C21 C23 119.0(3) . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N4 C23 C21 111.0(3) . . ?
N4 C23 H23A 109.4 . . ?
C21 C23 H23A 109.4 . . ?
N4 C23 H23B 109.4 . . ?
C21 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 N4 113.8(3) . . ?
C25 C24 H24A 108.8 . . ?
N4 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
N4 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C35 C25 C26 119.9(3) . . ?
C35 C25 C24 121.1(3) . . ?
C26 C25 C24 118.8(3) . . ?
C29 C26 C25 119.7(3) . . ?
C29 C26 C27 121.2(3) . . ?
C25 C26 C27 118.7(3) . . ?
C26 C27 C28 110.0(3) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 C31 121.0(3) . . ?
C26 C29 C30 120.8(4) . . ?
C31 C29 C30 118.1(3) . . ?
C29 C30 N1 113.9(3) . . ?
C29 C30 H30A 108.8 . . ?
N1 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
N1 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C34 C31 C29 119.2(3) . . ?
C34 C31 C32 119.6(3) . . ?
C29 C31 C32 121.0(3) . . ?
C31 C32 C33 111.1(3) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 C35 120.0(3) . . ?
C31 C34 C38 121.1(3) . . ?
C35 C34 C38 118.8(3) . . ?
C25 C35 C34 120.2(3) . . ?
C25 C35 C36 120.2(3) . . ?
C34 C35 C36 119.3(3) . . ?
C35 C36 C37 111.3(3) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 N5 113.0(3) . . ?
C34 C38 H38A 109.0 . . ?
N5 C38 H38A 109.0 . . ?
C34 C38 H38B 109.0 . . ?
N5 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 N5 111.0(3) . . ?
C40 C39 H39A 109.4 . . ?
N5 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
N5 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C45 118.9(3) . . ?
C41 C40 C39 120.5(3) . . ?
C45 C40 C39 120.6(3) . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.2(3) . . ?
C43 C42 C46 120.1(3) . . ?
C41 C42 C46 120.7(3) . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C40 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
N6 C46 C42 111.3(3) . . ?
N6 C46 H46A 109.4 . . ?
C42 C46 H46A 109.4 . . ?
N6 C46 H46B 109.4 . . ?
C42 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 N6 110.8(3) . . ?
C48 C47 H47A 109.5 . . ?
N6 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
N6 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C52 120.8(3) . . ?
C49 C48 C47 120.7(3) . . ?
C52 C48 C47 118.3(3) . . ?
C48 C49 C14 118.4(3) . . ?
C48 C49 C50 120.9(3) . . ?
C14 C49 C50 120.7(3) . . ?
C49 C50 C51 113.1(3) . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 C52 C48 119.5(3) . . ?
C10 C52 C53 120.1(3) . . ?
C48 C52 C53 120.4(3) . . ?
C52 C53 C54 112.7(3) . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O12 S1 O14 109.91(17) . . ?
O12 S1 O11 110.38(18) . . ?
O14 S1 O11 108.81(19) . . ?
O12 S1 O13 109.62(16) . . ?
O14 S1 O13 109.93(17) . . ?
O11 S1 O13 108.16(16) . . ?
O23 S2 O24 110.50(15) . . ?
O23 S2 O21 109.14(14) . . ?
O24 S2 O21 110.17(14) . . ?
O23 S2 O22 109.54(14) . . ?
O24 S2 O22 108.49(14) . . ?
O21 S2 O22 108.98(14) . . ?
O341 S31 O331 107.6(3) . . ?
O341 S31 O321 108.4(3) . . ?
O331 S31 O321 114.9(3) . . ?
O341 S31 O311 113.1(4) . . ?
O331 S31 O311 106.5(4) . . ?
O321 S31 O311 106.4(5) . . ?
O342 S32 O332 109.9(5) . . ?
O342 S32 O322 110.8(4) . . ?
O332 S32 O322 109.3(6) . . ?
O342 S32 O312 114.1(7) . . ?
O332 S32 O312 107.4(8) . . ?
O322 S32 O312 105.1(8) . . ?
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
N1 C1 1.485(6) . ?
N1 C30 1.518(4) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 C9 1.515(4) . ?
N2 C8 1.517(4) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N3 C16 1.478(4) . ?
N3 C15 1.512(5) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
N4 C23 1.493(5) . ?
N4 C24 1.517(5) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 C39 1.503(4) . ?
N5 C38 1.512(4) . ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
N6 C46 1.485(4) . ?
N6 C47 1.521(4) . ?
N6 H6A 0.9200 . ?
N6 H6B 0.9200 . ?
C1 C2 1.518(5) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.391(5) . ?
C2 C7 1.400(6) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(5) . ?
C6 C8 1.506(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.401(5) . ?
C10 C52 1.404(4) . ?
C11 C14 1.399(5) . ?
C11 C12 1.526(5) . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C49 1.410(5) . ?
C14 C15 1.517(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.381(5) . ?
C17 C22 1.406(5) . ?
C18 C19 1.373(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 C23 1.516(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C35 1.405(4) . ?
C25 C26 1.410(4) . ?
C26 C29 1.398(5) . ?
C26 C27 1.517(5) . ?
C27 C28 1.537(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.412(5) . ?
C29 C30 1.511(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C34 1.410(4) . ?
C31 C32 1.521(5) . ?
C32 C33 1.538(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.412(4) . ?
C34 C38 1.502(5) . ?
C35 C36 1.516(4) . ?
C36 C37 1.542(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.502(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.389(4) . ?
C40 C45 1.400(5) . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(5) . ?
C42 C46 1.507(4) . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.406(4) . ?
C48 C52 1.413(4) . ?
C49 C50 1.509(5) . ?
C50 C51 1.529(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.518(4) . ?
C53 C54 1.522(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
S1 O12 1.460(2) . ?
S1 O14 1.463(3) . ?
S1 O11 1.463(3) . ?
S1 O13 1.468(3) . ?
S2 O23 1.471(2) . ?
S2 O24 1.475(2) . ?
S2 O21 1.477(2) . ?
S2 O22 1.484(2) . ?
S31 O341 1.493(4) . ?
S31 O331 1.504(4) . ?
S31 O321 1.504(4) . ?
S31 O311 1.530(4) . ?
S32 O342 1.518(4) . ?
S32 O332 1.522(5) . ?
S32 O322 1.534(4) . ?
S32 O312 1.535(5) . ?
OW11 OW12 1.426(16) . ?
OW18 OW18 1.39(2) 2_776 ?
OW21 OW22 1.731(12) . ?
OW23 OW23 1.329(15) 2_665 ?
