#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/46/7204660.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_7204660
loop_
_publ_author_name
'Babb, Jennifer E. V.'
'Burke, Nichola J.'
'Burrows, Andrew D.'
'Mahon, Mary F.'
'Slade, David M. K.'
_publ_section_title
;
 Hydrogen-bonded linear thiourea hexads in tetra-n-butylammonium
 terephthalate inclusion compounds
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              226
_journal_paper_doi               10.1039/b304010k
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C42 H86.66667 N6 O5.33333 S2'
_chemical_formula_weight         825.29
_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                103.6530(10)
_cell_angle_beta                 92.6830(10)
_cell_angle_gamma                101.4730(10)
_cell_formula_units_Z            3
_cell_length_a                   8.58100(10)
_cell_length_b                   16.3480(2)
_cell_length_c                   27.2620(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3624.36(9)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (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 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50750
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         14978
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+1.6083*P+(0.0464P)²+0.0000sinθ/λ]
where P = 0.00000Fo² + 1.00000Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                10444
_reflns_number_total             14978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304010k.txt
_cod_data_source_block           compound2_k02dmks2
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

2018-06-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C126 H260 N18 O16 S6'
_cod_original_formula_weight         2475.88
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3624.35(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204660
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
S1 S 0.16758(6) -0.23161(3) 0.271072(19) 0.03219(13) Uani 1 1 d . . .
S2 S 0.40165(7) -0.02463(3) 0.41676(2) 0.04021(15) Uani 1 1 d . . .
S3 S 1.22959(7) 0.66413(3) 0.10411(2) 0.03614(14) Uani 1 1 d . . .
O1 O 0.94013(15) 0.40726(8) 0.17684(5) 0.0290(3) Uani 1 1 d . . .
O2 O 0.87485(16) 0.34601(8) 0.09417(5) 0.0334(3) Uani 1 1 d . . .
O3 O 0.46503(17) -0.02872(8) 0.15609(5) 0.0378(3) Uani 1 1 d . . .
O4 O 0.57664(19) 0.02687(9) 0.23571(6) 0.0445(4) Uani 1 1 d . . .
O5 O 0.18678(18) -0.34685(8) 0.42954(5) 0.0376(3) Uani 1 1 d . . .
O6 O 0.19934(18) -0.27475(8) 0.51048(5) 0.0399(4) Uani 1 1 d . . .
O7 O 0.3398(3) -0.36422(12) 0.33144(8) 0.0716(6) Uani 1 1 d D . .
O8 O 1.0069(2) 0.67844(12) 0.00235(6) 0.0499(4) Uani 1 1 d D . .
N1 N 0.25193(19) 0.21919(10) 0.46222(6) 0.0326(4) Uani 1 1 d . . .
N2 N 0.45619(18) 0.43394(10) 0.19863(6) 0.0267(3) Uani 1 1 d . . .
N3 N 0.89917(18) 0.88701(9) 0.13045(6) 0.0257(3) Uani 1 1 d . . .
N4 N 0.30348(19) -0.15839(10) 0.20225(6) 0.0288(4) Uani 1 1 d . . .
H4A H 0.3618 -0.1157 0.1923 0.035 Uiso 1 1 calc R . .
H4B H 0.2574 -0.2064 0.1798 0.035 Uiso 1 1 calc R . .
N5 N 0.3573(2) -0.07617(10) 0.28325(6) 0.0349(4) Uani 1 1 d . . .
H5A H 0.4146 -0.0350 0.2718 0.042 Uiso 1 1 calc R . .
H5B H 0.3479 -0.0682 0.3160 0.042 Uiso 1 1 calc R . .
N6 N 0.3455(2) -0.12079(10) 0.48287(6) 0.0341(4) Uani 1 1 d . . .
H6A H 0.3038 -0.1686 0.4913 0.041 Uiso 1 1 calc R . .
H6B H 0.4016 -0.0763 0.5060 0.041 Uiso 1 1 calc R . .
N7 N 0.2383(2) -0.18544(10) 0.40242(6) 0.0401(4) Uani 1 1 d . . .
H7A H 0.1991 -0.2317 0.4128 0.048 Uiso 1 1 calc R . .
H7B H 0.2206 -0.1854 0.3704 0.048 Uiso 1 1 calc R . .
N8 N 1.1013(2) 0.49721(10) 0.08661(6) 0.0331(4) Uani 1 1 d . . .
H8A H 1.0521 0.4512 0.0956 0.040 Uiso 1 1 calc R . .
H8B H 1.1309 0.4925 0.0558 0.040 Uiso 1 1 calc R . .
N9 N 1.0828(2) 0.57642(10) 0.16575(6) 0.0330(4) Uani 1 1 d . . .
H9A H 1.0341 0.5285 0.1729 0.040 Uiso 1 1 calc R . .
H9B H 1.0997 0.6257 0.1890 0.040 Uiso 1 1 calc R . .
C1 C 0.4011(2) 0.21012(13) 0.43515(8) 0.0333(5) Uani 1 1 d . . .
H1A H 0.4928 0.2223 0.4611 0.040 Uiso 1 1 calc R . .
H1B H 0.3872 0.1494 0.4157 0.040 Uiso 1 1 calc R . .
C2 C 0.4429(3) 0.26711(14) 0.39946(8) 0.0382(5) Uani 1 1 d . . .
H2A H 0.4712 0.3282 0.4190 0.046 Uiso 1 1 calc R . .
H2B H 0.3491 0.2597 0.3750 0.046 Uiso 1 1 calc R . .
C3 C 0.5831(2) 0.24444(14) 0.37082(8) 0.0401(5) Uani 1 1 d . . .
H3A H 0.6729 0.2463 0.3955 0.048 Uiso 1 1 calc R . .
H3B H 0.5509 0.1849 0.3491 0.048 Uiso 1 1 calc R . .
C4 C 0.6384(3) 0.30556(16) 0.33824(9) 0.0504(6) Uani 1 1 d . . .
H4C H 0.7286 0.2889 0.3206 0.076 Uiso 1 1 calc R . .
H4D H 0.6720 0.3644 0.3597 0.076 Uiso 1 1 calc R . .
H4E H 0.5504 0.3029 0.3133 0.076 Uiso 1 1 calc R . .
C5 C 0.2438(2) 0.15952(14) 0.49756(8) 0.0369(5) Uani 1 1 d . . .
H5C H 0.2443 0.1009 0.4770 0.044 Uiso 1 1 calc R . .
H5D H 0.3423 0.1788 0.5213 0.044 Uiso 1 1 calc R . .
C6 C 0.1020(3) 0.15315(17) 0.52845(10) 0.0540(6) Uani 1 1 d . . .
H6C H 0.0031 0.1236 0.5059 0.065 Uiso 1 1 calc R . .
H6D H 0.0901 0.2116 0.5460 0.065 Uiso 1 1 calc R . .
C7 C 0.1286(4) 0.10231(18) 0.56741(11) 0.0639(8) Uani 1 1 d . . .
H7C H 0.0270 0.0866 0.5822 0.077 Uiso 1 1 calc R . .
H7D H 0.1587 0.0482 0.5499 0.077 Uiso 1 1 calc R . .
C8 C 0.2578(5) 0.1521(2) 0.61009(11) 0.0879(11) Uani 1 1 d . . .
H8C H 0.2698 0.1164 0.6337 0.132 Uiso 1 1 calc R . .
H8D H 0.2274 0.2051 0.6282 0.132 Uiso 1 1 calc R . .
H8E H 0.3593 0.1669 0.5958 0.132 Uiso 1 1 calc R . .
C9 C 0.2616(2) 0.31178(13) 0.49127(8) 0.0345(5) Uani 1 1 d . . .
H9C H 0.2643 0.3475 0.4665 0.041 Uiso 1 1 calc R . .
H9D H 0.1625 0.3143 0.5082 0.041 Uiso 1 1 calc R . .
C10 C 0.4023(2) 0.35187(13) 0.53077(8) 0.0390(5) Uani 1 1 d . . .
H10A H 0.5030 0.3507 0.5146 0.047 Uiso 1 1 calc R . .
H10B H 0.4001 0.3182 0.5566 0.047 Uiso 1 1 calc R . .
C11 C 0.3964(3) 0.44485(13) 0.55623(9) 0.0414(5) Uani 1 1 d . . .
H11A H 0.3973 0.4780 0.5301 0.050 Uiso 1 1 calc R . .
H11B H 0.2952 0.4455 0.5722 0.050 Uiso 1 1 calc R . .
C12 C 0.5354(3) 0.48812(15) 0.59609(10) 0.0516(6) Uani 1 1 d . . .
H12A H 0.5266 0.5474 0.6114 0.077 Uiso 1 1 calc R . .
H12B H 0.6358 0.4888 0.5803 0.077 Uiso 1 1 calc R . .
H12C H 0.5338 0.4562 0.6224 0.077 Uiso 1 1 calc R . .
C13 C 0.1024(2) 0.19447(14) 0.42496(8) 0.0383(5) Uani 1 1 d . . .
H13A H 0.0088 0.1982 0.4446 0.046 Uiso 1 1 calc R . .
H13B H 0.1093 0.2376 0.4046 0.046 Uiso 1 1 calc R . .
C14 C 0.0724(3) 0.10552(15) 0.38880(9) 0.0491(6) Uani 1 1 d . . .
H14A H 0.0693 0.0616 0.4085 0.059 Uiso 1 1 calc R . .
H14B H 0.1610 0.1021 0.3670 0.059 Uiso 1 1 calc R . .
C15 C -0.0845(3) 0.0868(2) 0.35584(10) 0.0672(8) Uani 1 1 d . . .
H15A H -0.1733 0.0861 0.3778 0.081 Uiso 1 1 calc R . .
H15B H -0.0843 0.1338 0.3386 0.081 Uiso 1 1 calc R . .
C16 C -0.1136(5) 0.0026(2) 0.31666(13) 0.1032(13) Uani 1 1 d . . .
H16A H -0.2158 -0.0060 0.2965 0.155 Uiso 1 1 calc R . .
H16B H -0.1168 -0.0444 0.3335 0.155 Uiso 1 1 calc R . .
H16C H -0.0272 0.0032 0.2944 0.155 Uiso 1 1 calc R . .
C17 C 0.3178(2) 0.44970(12) 0.23008(7) 0.0277(4) Uani 1 1 d . . .
H17A H 0.3440 0.5102 0.2506 0.033 Uiso 1 1 calc R . .
H17B H 0.2217 0.4429 0.2067 0.033 Uiso 1 1 calc R . .
C18 C 0.2772(2) 0.39122(13) 0.26516(8) 0.0336(5) Uani 1 1 d . . .
H18A H 0.3730 0.3961 0.2883 0.040 Uiso 1 1 calc R . .
H18B H 0.2442 0.3307 0.2450 0.040 Uiso 1 1 calc R . .
C19 C 0.1427(2) 0.41528(12) 0.29623(7) 0.0314(4) Uani 1 1 d . . .
H19A H 0.1794 0.4742 0.3184 0.038 Uiso 1 1 calc R . .
H19B H 0.0506 0.4156 0.2730 0.038 Uiso 1 1 calc R . .
C20 C 0.0893(3) 0.35315(14) 0.32856(8) 0.0403(5) Uani 1 1 d . . .
H20A H 0.0024 0.3706 0.3477 0.060 Uiso 1 1 calc R . .
H20B H 0.1794 0.3539 0.3522 0.060 Uiso 1 1 calc R . .
H20C H 0.0517 0.2948 0.3067 0.060 Uiso 1 1 calc R . .
C21 C 0.4698(2) 0.49529(12) 0.16418(7) 0.0292(4) Uani 1 1 d . . .
H21A H 0.3702 0.4796 0.1410 0.035 Uiso 1 1 calc R . .
H21B H 0.4767 0.5543 0.1855 0.035 Uiso 1 1 calc R . .
C22 C 0.6104(2) 0.49726(13) 0.13231(8) 0.0317(4) Uani 1 1 d . . .
H22A H 0.6188 0.4376 0.1160 0.038 Uiso 1 1 calc R . .
H22B H 0.7106 0.5265 0.1543 0.038 Uiso 1 1 calc R . .
C23 C 0.5874(2) 0.54518(14) 0.09171(8) 0.0376(5) Uani 1 1 d . . .
H23A H 0.4895 0.5141 0.0690 0.045 Uiso 1 1 calc R . .
H23B H 0.5724 0.6035 0.1082 0.045 Uiso 1 1 calc R . .
C24 C 0.7287(3) 0.55334(14) 0.06021(9) 0.0419(5) Uani 1 1 d . . .
H24A H 0.7087 0.5843 0.0347 0.063 Uiso 1 1 calc R . .
H24B H 0.7430 0.4957 0.0433 0.063 Uiso 1 1 calc R . .
H24C H 0.8256 0.5853 0.0824 0.063 Uiso 1 1 calc R . .
C25 C 0.6111(2) 0.44917(12) 0.23234(7) 0.0282(4) Uani 1 1 d . . .
H25A H 0.5978 0.4067 0.2532 0.034 Uiso 1 1 calc R . .
H25B H 0.6968 0.4376 0.2103 0.034 Uiso 1 1 calc R . .
C26 C 0.6659(2) 0.53871(12) 0.26753(8) 0.0312(4) Uani 1 1 d . . .
H26A H 0.5801 0.5525 0.2890 0.037 Uiso 1 1 calc R . .
H26B H 0.6885 0.5819 0.2473 0.037 Uiso 1 1 calc R . .
C27 C 0.8158(3) 0.54270(14) 0.30094(9) 0.0423(5) Uani 1 1 d . . .
H27A H 0.7935 0.4976 0.3199 0.051 Uiso 1 1 calc R . .
H27B H 0.9018 0.5305 0.2792 0.051 Uiso 1 1 calc R . .
C28 C 0.8730(3) 0.63014(15) 0.33844(9) 0.0491(6) Uani 1 1 d . . .
H28A H 0.9691 0.6297 0.3592 0.074 Uiso 1 1 calc R . .
H28B H 0.7889 0.6421 0.3605 0.074 Uiso 1 1 calc R . .
H28C H 0.8977 0.6749 0.3199 0.074 Uiso 1 1 calc R . .
C29 C 0.4258(2) 0.34087(11) 0.16765(7) 0.0279(4) Uani 1 1 d . . .
H29A H 0.5138 0.3348 0.1458 0.033 Uiso 1 1 calc R . .
H29B H 0.4310 0.3037 0.1913 0.033 Uiso 1 1 calc R . .
C30 C 0.2691(2) 0.30678(12) 0.13438(8) 0.0315(4) Uani 1 1 d . . .
H30A H 0.2603 0.3435 0.1106 0.038 Uiso 1 1 calc R . .
H30B H 0.1789 0.3086 0.1557 0.038 Uiso 1 1 calc R . .
C31 C 0.2605(2) 0.21425(12) 0.10449(8) 0.0306(4) Uani 1 1 d . . .
H31A H 0.3522 0.2129 0.0838 0.037 Uiso 1 1 calc R . .
H31B H 0.2695 0.1781 0.1285 0.037 Uiso 1 1 calc R . .
C32 C 0.1071(3) 0.17675(13) 0.07015(9) 0.0414(5) Uani 1 1 d . . .
H32A H 0.1069 0.1174 0.0518 0.062 Uiso 1 1 calc R . .
H32B H 0.0987 0.2116 0.0458 0.062 Uiso 1 1 calc R . .
H32C H 0.0160 0.1769 0.0905 0.062 Uiso 1 1 calc R . .
C33 C 0.8796(2) 0.82343(12) 0.16370(7) 0.0278(4) Uani 1 1 d . . .
H33A H 0.8793 0.7655 0.1421 0.033 Uiso 1 1 calc R . .
H33B H 0.9741 0.8397 0.1890 0.033 Uiso 1 1 calc R . .
C34 C 0.7305(2) 0.81750(12) 0.19166(8) 0.0316(4) Uani 1 1 d . . .
H34A H 0.6344 0.7950 0.1669 0.038 Uiso 1 1 calc R . .
H34B H 0.7245 0.8756 0.2118 0.038 Uiso 1 1 calc R . .
C35 C 0.7354(3) 0.75784(14) 0.22667(9) 0.0388(5) Uani 1 1 d . . .
H35A H 0.7463 0.7007 0.2065 0.047 Uiso 1 1 calc R . .
H35B H 0.8303 0.7817 0.2518 0.047 Uiso 1 1 calc R . .
C36 C 0.5865(3) 0.74675(15) 0.25440(9) 0.0439(6) Uani 1 1 d . . .
H36A H 0.5940 0.7075 0.2762 0.066 Uiso 1 1 calc R . .
H36B H 0.4923 0.7227 0.2297 0.066 Uiso 1 1 calc R . .
H36C H 0.5771 0.8029 0.2753 0.066 Uiso 1 1 calc R . .
C37 C 1.0406(2) 0.87235(12) 0.10043(7) 0.0268(4) Uani 1 1 d . . .
H37A H 1.1339 0.8775 0.1246 0.032 Uiso 1 1 calc R . .
H37B H 1.0150 0.8126 0.0788 0.032 Uiso 1 1 calc R . .
C38 C 1.0876(2) 0.93329(12) 0.06711(7) 0.0303(4) Uani 1 1 d . . .
H38A H 1.1161 0.9933 0.0882 0.036 Uiso 1 1 calc R . .
H38B H 0.9960 0.9285 0.0424 0.036 Uiso 1 1 calc R . .
C39 C 1.2292(2) 0.91216(13) 0.03890(8) 0.0320(4) Uani 1 1 d . . .
H39A H 1.3206 0.9173 0.0638 0.038 Uiso 1 1 calc R . .
H39B H 1.2006 0.8518 0.0183 0.038 Uiso 1 1 calc R . .
C40 C 1.2786(3) 0.97149(14) 0.00464(8) 0.0388(5) Uani 1 1 d . . .
H40A H 1.3701 0.9560 -0.0127 0.058 Uiso 1 1 calc R . .
H40B H 1.3086 1.0313 0.0250 0.058 Uiso 1 1 calc R . .
H40C H 1.1892 0.9656 -0.0206 0.058 Uiso 1 1 calc R . .
C41 C 0.9286(2) 0.97931(11) 0.16267(7) 0.0276(4) Uani 1 1 d . . .
H41A H 0.9208 1.0176 0.1399 0.033 Uiso 1 1 calc R . .
H41B H 0.8420 0.9838 0.1853 0.033 Uiso 1 1 calc R . .
C42 C 1.0875(2) 1.01271(12) 0.19513(8) 0.0344(5) Uani 1 1 d . . .
H42A H 1.1760 1.0087 0.1733 0.041 Uiso 1 1 calc R . .
H42B H 1.0957 0.9769 0.2194 0.041 Uiso 1 1 calc R . .
C43 C 1.1017(2) 1.10631(12) 0.22419(8) 0.0335(5) Uani 1 1 d . . .
H43A H 1.0928 1.1418 0.1998 0.040 Uiso 1 1 calc R . .
H43B H 1.0125 1.1100 0.2458 0.040 Uiso 1 1 calc R . .
C44 C 1.2590(3) 1.14211(14) 0.25717(9) 0.0487(6) Uani 1 1 d . . .
H44A H 1.2640 1.2022 0.2751 0.073 Uiso 1 1 calc R . .
H44B H 1.3476 1.1394 0.2358 0.073 Uiso 1 1 calc R . .
H44C H 1.2672 1.1079 0.2819 0.073 Uiso 1 1 calc R . .
C45 C 0.7475(2) 0.87284(12) 0.09532(7) 0.0269(4) Uani 1 1 d . . .
H45A H 0.6604 0.8860 0.1163 0.032 Uiso 1 1 calc R . .
H45B H 0.7654 0.9145 0.0739 0.032 Uiso 1 1 calc R . .
C46 C 0.6925(2) 0.78287(12) 0.06085(7) 0.0305(4) Uani 1 1 d . . .
H46A H 0.6697 0.7405 0.0816 0.037 Uiso 1 1 calc R . .
H46B H 0.7785 0.7684 0.0396 0.037 Uiso 1 1 calc R . .
C47 C 0.5428(2) 0.77746(13) 0.02690(8) 0.0346(5) Uani 1 1 d . . .
H47A H 0.4568 0.7910 0.0484 0.042 Uiso 1 1 calc R . .
H47B H 0.5655 0.8212 0.0070 0.042 Uiso 1 1 calc R . .
C48 C 0.4851(3) 0.68887(13) -0.00929(8) 0.0393(5) Uani 1 1 d . . .
H48A H 0.3889 0.6884 -0.0303 0.059 Uiso 1 1 calc R . .
H48B H 0.4602 0.6455 0.0102 0.059 Uiso 1 1 calc R . .
H48C H 0.5689 0.6756 -0.0311 0.059 Uiso 1 1 calc R . .
C49 C 0.8753(2) 0.34493(11) 0.14015(7) 0.0241(4) Uani 1 1 d . . .
C50 C 0.7898(2) 0.26281(11) 0.15264(7) 0.0234(4) Uani 1 1 d . . .
C51 C 0.7013(2) 0.19339(11) 0.11505(7) 0.0264(4) Uani 1 1 d . . .
H51 H 0.6951 0.1970 0.0808 0.032 Uiso 1 1 calc R . .
C52 C 0.6226(2) 0.11936(12) 0.12717(7) 0.0282(4) Uani 1 1 d . . .
H52 H 0.5611 0.0732 0.1012 0.034 Uiso 1 1 calc R . .
C54 C 0.6325(2) 0.11181(11) 0.17696(7) 0.0252(4) Uani 1 1 d . . .
C55 C 0.7211(2) 0.18060(12) 0.21417(7) 0.0301(4) Uani 1 1 d . . .
H55 H 0.7294 0.1763 0.2483 0.036 Uiso 1 1 calc R . .
C56 C 0.7978(2) 0.25551(12) 0.20241(7) 0.0278(4) Uani 1 1 d . . .
H56 H 0.8563 0.3023 0.2286 0.033 Uiso 1 1 calc R . .
C57 C 0.5499(2) 0.02986(12) 0.19071(8) 0.0298(4) Uani 1 1 d . . .
C58 C 0.1617(2) -0.34184(12) 0.47510(7) 0.0267(4) Uani 1 1 d . . .
C59 C 0.0787(2) -0.42423(11) 0.48803(7) 0.0235(4) Uani 1 1 d . . .
C60 C 0.0235(2) -0.49971(12) 0.45033(7) 0.0278(4) Uani 1 1 d . . .
H60 H 0.0395 -0.5001 0.4160 0.033 Uiso 1 1 calc R . .
C61 C 0.0548(2) -0.42539(12) 0.53809(7) 0.0287(4) Uani 1 1 d . . .
H61 H 0.0923 -0.3745 0.5645 0.034 Uiso 1 1 calc R . .
C62 C 0.2848(2) -0.15025(11) 0.25121(7) 0.0260(4) Uani 1 1 d . . .
C63 C 0.3240(2) -0.11582(12) 0.43503(7) 0.0304(4) Uani 1 1 d . . .
C64 C 1.1311(2) 0.57437(11) 0.11989(7) 0.0269(4) Uani 1 1 d . . .
HW8A H 1.071(3) 0.6678(17) 0.0233(9) 0.061(8) Uiso 1 1 d D . .
HW8B H 1.065(3) 0.6782(18) -0.0229(9) 0.072(9) Uiso 1 1 d D . .
HW7B H 0.293(4) -0.356(2) 0.3645(9) 0.108 Uiso 1 1 d D . .
HW7A H 0.316(4) -0.3175(17) 0.3165(12) 0.108 Uiso 1 1 d D . .
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'
S S 0.1246 0.1234 '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'
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
C9 N1 C5 111.52(16) . . ?
C9 N1 C1 111.28(15) . . ?
C5 N1 C1 105.18(14) . . ?
C9 N1 C13 106.08(15) . . ?
C5 N1 C13 111.21(15) . . ?
C1 N1 C13 111.69(16) . . ?
C21 N2 C29 110.78(14) . . ?
C21 N2 C25 111.22(14) . . ?
C29 N2 C25 106.12(13) . . ?
C21 N2 C17 106.49(13) . . ?
C29 N2 C17 110.98(14) . . ?
C25 N2 C17 111.32(14) . . ?
C41 N3 C37 110.87(14) . . ?
C41 N3 C33 110.81(14) . . ?
C37 N3 C33 106.56(13) . . ?
C41 N3 C45 106.64(13) . . ?
C37 N3 C45 111.25(14) . . ?
C33 N3 C45 110.78(14) . . ?
C2 C1 N1 116.17(15) . . ?
C1 C2 C3 110.49(17) . . ?
C4 C3 C2 112.04(18) . . ?
C6 C5 N1 116.77(17) . . ?
C5 C6 C7 108.9(2) . . ?
C8 C7 C6 113.1(2) . . ?
C10 C9 N1 116.32(16) . . ?
C9 C10 C11 110.17(17) . . ?
C12 C11 C10 112.26(18) . . ?
C14 C13 N1 116.02(17) . . ?
C13 C14 C15 110.9(2) . . ?
C16 C15 C14 113.0(3) . . ?
C18 C17 N2 115.25(14) . . ?
C17 C18 C19 110.67(15) . . ?
C20 C19 C18 112.02(16) . . ?
C22 C21 N2 116.19(14) . . ?
C21 C22 C23 109.85(16) . . ?
C24 C23 C22 112.33(17) . . ?
C26 C25 N2 115.81(15) . . ?
C25 C26 C27 109.88(16) . . ?
C28 C27 C26 112.27(18) . . ?
C30 C29 N2 116.51(15) . . ?
C29 C30 C31 109.81(15) . . ?
C32 C31 C30 112.36(16) . . ?
C34 C33 N3 115.81(14) . . ?
C33 C34 C35 109.57(16) . . ?
C36 C35 C34 112.12(17) . . ?
C38 C37 N3 115.25(14) . . ?
C37 C38 C39 110.48(15) . . ?
C40 C39 C38 111.96(16) . . ?
C42 C41 N3 116.08(15) . . ?
C41 C42 C43 110.15(16) . . ?
C44 C43 C42 111.79(17) . . ?
C46 C45 N3 115.36(14) . . ?
C45 C46 C47 110.36(15) . . ?
C48 C47 C46 112.36(17) . . ?
O2 C49 O1 124.98(16) . . ?
O2 C49 C50 117.71(16) . . ?
O1 C49 C50 117.30(16) . . ?
C56 C50 C51 118.42(16) . . ?
C56 C50 C49 120.11(16) . . ?
C51 C50 C49 121.47(16) . . ?
C52 C51 C50 120.74(17) . . ?
C51 C52 C54 120.70(17) . . ?
C55 C54 C52 118.46(17) . . ?
C55 C54 C57 120.21(17) . . ?
C52 C54 C57 121.33(17) . . ?
C56 C55 C54 121.09(18) . . ?
C55 C56 C50 120.58(18) . . ?
O4 C57 O3 126.07(18) . . ?
O4 C57 C54 116.32(17) . . ?
O3 C57 C54 117.59(17) . . ?
O6 C58 O5 125.35(17) . . ?
O6 C58 C59 117.64(16) . . ?
O5 C58 C59 117.01(16) . . ?
C60 C59 C61 118.44(16) . . ?
C60 C59 C58 120.93(16) . . ?
C61 C59 C58 120.63(16) . . ?
C61 C60 C59 121.07(17) 2_546 . ?
C60 C61 C59 120.49(17) 2_546 . ?
N5 C62 N4 117.21(16) . . ?
N5 C62 S1 122.16(15) . . ?
N4 C62 S1 120.61(14) . . ?
N7 C63 N6 116.49(17) . . ?
N7 C63 S2 121.69(15) . . ?
N6 C63 S2 121.81(15) . . ?
N9 C64 N8 116.57(16) . . ?
N9 C64 S3 122.35(14) . . ?
N8 C64 S3 121.06(15) . . ?
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
S1 C62 1.7128(18) . ?
S2 C63 1.7034(19) . ?
S3 C64 1.7004(19) . ?
O1 C49 1.261(2) . ?
O2 C49 1.258(2) . ?
O3 C57 1.253(2) . ?
O4 C57 1.252(2) . ?
O5 C58 1.257(2) . ?
O6 C58 1.252(2) . ?
N1 C9 1.517(3) . ?
N1 C5 1.519(2) . ?
N1 C1 1.522(2) . ?
N1 C13 1.523(3) . ?
N2 C21 1.520(2) . ?
N2 C29 1.520(2) . ?
N2 C25 1.523(2) . ?
N2 C17 1.525(2) . ?
N3 C41 1.521(2) . ?
N3 C37 1.522(2) . ?
N3 C33 1.523(2) . ?
N3 C45 1.524(2) . ?
N4 C62 1.330(2) . ?
N5 C62 1.329(2) . ?
N6 C63 1.332(2) . ?
N7 C63 1.325(2) . ?
N8 C64 1.338(2) . ?
N9 C64 1.330(2) . ?
C1 C2 1.507(3) . ?
C2 C3 1.524(3) . ?
C3 C4 1.511(3) . ?
C5 C6 1.513(3) . ?
C6 C7 1.530(3) . ?
C7 C8 1.523(4) . ?
C9 C10 1.509(3) . ?
C10 C11 1.527(3) . ?
C11 C12 1.511(3) . ?
C13 C14 1.518(3) . ?
C14 C15 1.518(3) . ?
C15 C16 1.497(4) . ?
C17 C18 1.510(3) . ?
C18 C19 1.523(3) . ?
C19 C20 1.514(3) . ?
C21 C22 1.518(3) . ?
C22 C23 1.526(3) . ?
C23 C24 1.521(3) . ?
C25 C26 1.518(3) . ?
C26 C27 1.523(3) . ?
C27 C28 1.521(3) . ?
C29 C30 1.514(3) . ?
C30 C31 1.525(3) . ?
C31 C32 1.510(3) . ?
C33 C34 1.518(3) . ?
C34 C35 1.522(3) . ?
C35 C36 1.516(3) . ?
C37 C38 1.511(3) . ?
C38 C39 1.522(3) . ?
C39 C40 1.515(3) . ?
C41 C42 1.517(3) . ?
C42 C43 1.526(3) . ?
C43 C44 1.516(3) . ?
C45 C46 1.516(3) . ?
C46 C47 1.524(3) . ?
C47 C48 1.520(3) . ?
C49 C50 1.518(2) . ?
C50 C56 1.390(3) . ?
C50 C51 1.396(3) . ?
C51 C52 1.384(3) . ?
C52 C54 1.392(3) . ?
C54 C55 1.386(3) . ?
C54 C57 1.524(3) . ?
C55 C56 1.386(3) . ?
C58 C59 1.521(2) . ?
C59 C60 1.388(3) . ?
C59 C61 1.393(3) . ?
C60 C61 1.387(3) 2_546 ?
C61 C60 1.387(3) 2_546 ?
