#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:28:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178470 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/91/4029165.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_4029165
loop_
_publ_author_name
'Basu, Arghya'
'Das, Gopal'
_publ_section_title
;
 A C3v-Symmetric Tripodal Urea Receptor for Anions and Ion Pairs:
 Formation of Dimeric Capsular Assemblies of the Receptor during Anion and
 Ion Pair Coordination.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2647
_journal_page_last               2656
_journal_paper_doi               10.1021/jo500102e
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C102 H118 N24 O34 S'
_chemical_formula_weight         2256.27
_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                115.692(7)
_cell_angle_beta                 100.539(5)
_cell_angle_gamma                98.828(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4144(6)
_cell_length_b                   16.9099(11)
_cell_length_c                   17.2091(11)
_cell_measurement_temperature    298(2)
_cell_volume                     2839.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23096
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         14395
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.014
_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          0.2758
_refine_ls_wR_factor_ref         0.3383
_reflns_number_gt                6871
_reflns_number_total             14395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500102e_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2839.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029165
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
S1 S 1.0000 0.0000 1.0000 0.0691(4) Uani 1 2 d S
O9 O 0.8332(2) -0.13515(14) 0.38937(15) 0.0607(6) Uani 1 1 d .
O10 O 1.1993(3) 0.17759(18) 0.37406(15) 0.0775(8) Uani 1 1 d .
O5 O 0.6114(2) -0.04312(15) 0.48457(17) 0.0651(6) Uani 1 1 d .
N1 N 0.6113(2) -0.22222(16) 0.39462(17) 0.0513(6) Uani 1 1 d .
H1N H 0.6300 -0.1752 0.3826 0.062 Uiso 1 1 calc R
O1 O 0.5078(2) -0.19407(17) 0.25603(17) 0.0698(7) Uani 1 1 d .
O6 O 0.9035(3) 0.25965(18) 0.4180(2) 0.0857(9) Uani 1 1 d .
N8 N 1.0692(3) 0.05892(19) 0.24531(18) 0.0639(8) Uani 1 1 d .
H8N H 1.0476 0.0360 0.1878 0.077 Uiso 1 1 calc R
O2 O 0.5230(3) 0.0925(3) 0.1044(4) 0.165(2) Uani 1 1 d .
N5 N 0.9039(3) 0.29083(18) 0.5610(2) 0.0653(8) Uani 1 1 d .
H5N H 0.9272 0.3339 0.6156 0.078 Uiso 1 1 calc R
N6 N 1.0423(3) 0.38466(18) 0.5377(2) 0.0655(8) Uani 1 1 d .
H6N H 1.0711 0.4101 0.5951 0.079 Uiso 1 1 calc R
C33 C 0.8937(3) -0.0924(2) 0.3505(2) 0.0483(7) Uani 1 1 d .
N9 N 1.1844(3) 0.17663(19) 0.23906(19) 0.0696(9) Uani 1 1 d .
H9N H 1.1444 0.1463 0.1830 0.084 Uiso 1 1 calc R
O8 O 1.3572(4) 0.6474(2) 0.4416(3) 0.1245(14) Uani 1 1 d .
O11 O 1.5559(5) 0.5047(2) 0.2632(4) 0.157(2) Uani 1 1 d .
C36 C 1.0133(3) 0.0090(2) 0.2832(2) 0.0538(8) Uani 1 1 d .
O12 O 1.5726(4) 0.5549(3) 0.4033(4) 0.1328(16) Uani 1 1 d .
C18 C 0.6818(3) 0.0427(2) 0.5105(2) 0.0567(8) Uani 1 1 d .
C31 C 0.7273(3) -0.2534(2) 0.4039(2) 0.0575(8) Uani 1 1 d .
H31B H 0.7751 -0.2229 0.4665 0.069 Uiso 1 1 calc R
H31A H 0.7062 -0.3184 0.3832 0.069 Uiso 1 1 calc R
C39 C 1.1543(3) 0.1402(2) 0.2936(2) 0.0584(8) Uani 1 1 d .
N3 N 0.3415(3) 0.0967(2) 0.0280(2) 0.0753(9) Uani 1 1 d .
H3N H 0.2635 0.0711 0.0078 0.090 Uiso 1 1 calc R
C16 C 0.5744(3) -0.1839(2) 0.4801(2) 0.0594(8) Uani 1 1 d .
H16B H 0.4864 -0.1888 0.4666 0.071 Uiso 1 1 calc R
H16A H 0.5919 -0.2179 0.5120 0.071 Uiso 1 1 calc R
C34 C 0.9251(3) 0.0012(2) 0.3965(2) 0.0548(8) Uani 1 1 d .
H34 H 0.9070 0.0303 0.4510 0.066 Uiso 1 1 calc R
C32 C 0.8021(3) -0.2317(2) 0.3491(2) 0.0594(8) Uani 1 1 d .
H32B H 0.8758 -0.2535 0.3519 0.071 Uiso 1 1 calc R
H32A H 0.7541 -0.2590 0.2868 0.071 Uiso 1 1 calc R
C21 C 0.8239(3) 0.2083(2) 0.5422(2) 0.0591(8) Uani 1 1 d .
N2 N 0.3433(3) 0.0067(2) 0.0948(2) 0.0766(9) Uani 1 1 d .
H2N H 0.2644 -0.0036 0.0769 0.092 Uiso 1 1 calc R
C3 C 0.4608(3) -0.1434(2) 0.2194(2) 0.0620(8) Uani 1 1 d .
C35 C 0.9825(3) 0.0523(2) 0.3636(2) 0.0562(8) Uani 1 1 d .
H35 H 1.0009 0.1154 0.3947 0.067 Uiso 1 1 calc R
C40 C 1.2717(3) 0.2564(2) 0.2653(2) 0.0626(9) Uani 1 1 d .
C17 C 0.6450(4) -0.0861(2) 0.5373(3) 0.0626(9) Uani 1 1 d .
C20 C 0.7320(3) 0.1545(2) 0.4624(3) 0.0645(9) Uani 1 1 d .
H20 H 0.7175 0.1737 0.4193 0.077 Uiso 1 1 calc R
C24 C 0.9468(3) 0.3073(2) 0.4990(3) 0.0613(9) Uani 1 1 d .
O7 O 1.2507(4) 0.5491(3) 0.3091(3) 0.1291(14) Uani 1 1 d .
C38 C 0.9230(3) -0.1358(2) 0.2712(2) 0.0577(8) Uani 1 1 d .
H38 H 0.9024 -0.1990 0.2394 0.069 Uiso 1 1 calc R
C1 C 0.5082(3) -0.2937(2) 0.3151(2) 0.0602(8) Uani 1 1 d .
H1B H 0.4598 -0.3314 0.3335 0.072 Uiso 1 1 calc R
H1A H 0.5423 -0.3323 0.2695 0.072 Uiso 1 1 calc R
C25 C 1.0980(3) 0.4269(2) 0.4949(3) 0.0618(9) Uani 1 1 d .
C37 C 0.9839(3) -0.0840(2) 0.2390(2) 0.0594(8) Uani 1 1 d .
H37 H 1.0052 -0.1133 0.1859 0.071 Uiso 1 1 calc R
C23 C 0.7688(3) 0.0976(2) 0.5920(2) 0.0608(8) Uani 1 1 d .
H23 H 0.7807 0.0796 0.6361 0.073 Uiso 1 1 calc R
N7 N 1.2786(4) 0.5769(3) 0.3887(4) 0.0943(12) Uani 1 1 d .
C22 C 0.8387(3) 0.1808(2) 0.6073(2) 0.0601(8) Uani 1 1 d .
H22 H 0.8966 0.2187 0.6626 0.072 Uiso 1 1 calc R
C2 C 0.4263(3) -0.2497(3) 0.2767(3) 0.0668(9) Uani 1 1 d .
H2A H 0.3625 -0.2952 0.2231 0.080 Uiso 1 1 calc R
H2B H 0.3876 -0.2133 0.3204 0.080 Uiso 1 1 calc R
O3 O 0.4017(5) 0.3813(3) -0.1120(3) 0.1397(16) Uani 1 1 d .
O4 O 0.5922(6) 0.3958(3) -0.0575(3) 0.1483(18) Uani 1 1 d .
C28 C 1.2146(4) 0.5250(3) 0.4261(3) 0.0739(11) Uani 1 1 d .
C19 C 0.6617(3) 0.0722(2) 0.4468(3) 0.0633(9) Uani 1 1 d .
H19 H 0.6001 0.0362 0.3929 0.076 Uiso 1 1 calc R
C43 C 1.4434(4) 0.4118(2) 0.3037(3) 0.0763(11) Uani 1 1 d .
C4 C 0.5473(3) -0.0833(3) 0.2109(3) 0.0684(9) Uani 1 1 d .
H4 H 0.6309 -0.0771 0.2322 0.082 Uiso 1 1 calc R
C45 C 1.3439(4) 0.3159(3) 0.3523(3) 0.0755(11) Uani 1 1 d .
H45 H 1.3356 0.3028 0.3986 0.091 Uiso 1 1 calc R
N10 N 1.5315(4) 0.4953(3) 0.3242(4) 0.1045(15) Uani 1 1 d .
C8 C 0.3374(3) -0.1499(3) 0.1908(3) 0.0721(10) Uani 1 1 d .
H8 H 0.2784 -0.1882 0.1985 0.087 Uiso 1 1 calc R
C30 C 1.1858(3) 0.5101(2) 0.5513(3) 0.0727(10) Uani 1 1 d .
H30 H 1.2053 0.5330 0.6132 0.087 Uiso 1 1 calc R
C5 C 0.5115(4) -0.0326(3) 0.1714(3) 0.0734(10) Uani 1 1 d .
H5 H 0.5709 0.0077 0.1662 0.088 Uiso 1 1 calc R
C6 C 0.3875(3) -0.0408(3) 0.1394(3) 0.0668(9) Uani 1 1 d .
C29 C 1.2436(4) 0.5584(3) 0.5156(3) 0.0781(11) Uani 1 1 d .
H29 H 1.3023 0.6136 0.5532 0.094 Uiso 1 1 calc R
C7 C 0.3018(4) -0.0993(3) 0.1508(3) 0.0766(11) Uani 1 1 d .
H7 H 0.2182 -0.1044 0.1309 0.092 Uiso 1 1 calc R
C26 C 1.0708(4) 0.3950(3) 0.4031(3) 0.0775(11) Uani 1 1 d .
H26 H 1.0123 0.3399 0.3645 0.093 Uiso 1 1 calc R
C41 C 1.2870(4) 0.2779(3) 0.1978(3) 0.0846(13) Uani 1 1 d .
H41 H 1.2381 0.2397 0.1392 0.102 Uiso 1 1 calc R
C15 C 0.2932(4) 0.1886(3) -0.0392(3) 0.0790(11) Uani 1 1 d .
H15 H 0.2102 0.1597 -0.0535 0.095 Uiso 1 1 calc R
C44 C 1.4270(4) 0.3933(3) 0.3710(3) 0.0811(11) Uani 1 1 d .
H44 H 1.4726 0.4336 0.4300 0.097 Uiso 1 1 calc R
C10 C 0.3833(4) 0.1647(3) 0.0070(3) 0.0715(10) Uani 1 1 d .
C42 C 1.3728(5) 0.3544(3) 0.2159(4) 0.0941(15) Uani 1 1 d .
H42 H 1.3833 0.3675 0.1700 0.113 Uiso 1 1 calc R
C27 C 1.1289(4) 0.4432(3) 0.3685(3) 0.0834(12) Uani 1 1 d .
H27 H 1.1109 0.4211 0.3067 0.100 Uiso 1 1 calc R
O16 O 1.0794(5) 0.0086(4) 0.9393(3) 0.0919(19) Uani 0.50 1 d P
N4 N 0.4830(7) 0.3639(3) -0.0706(3) 0.1124(15) Uani 1 1 d .
O17 O 0.0836(7) 0.4417(5) 0.7291(3) 0.190(2) Uani 1 1 d G
H72A H 0.0319 0.3991 0.7280 0.285 Uiso 1 1 d G
H72B H 0.1488 0.4587 0.7715 0.285 Uiso 1 1 d G
C9 C 0.4117(4) 0.0661(3) 0.0776(3) 0.0890(13) Uani 1 1 d .
C13 C 0.4492(5) 0.2982(3) -0.0399(3) 0.0908(13) Uani 1 1 d .
C14 C 0.3256(5) 0.2536(3) -0.0635(3) 0.0911(13) Uani 1 1 d .
H14 H 0.2655 0.2680 -0.0956 0.109 Uiso 1 1 calc R
C11 C 0.5053(4) 0.2109(3) 0.0298(3) 0.0934(14) Uani 1 1 d .
H11 H 0.5664 0.1970 0.0618 0.112 Uiso 1 1 calc R
C12 C 0.5379(5) 0.2771(3) 0.0059(3) 0.0999(15) Uani 1 1 d .
H12 H 0.6205 0.3073 0.0212 0.120 Uiso 1 1 calc R
O15 O 0.9275(7) 0.0203(7) 0.9376(5) 0.125(3) Uani 0.50 1 d P
O14 O 0.8859(6) -0.0430(7) 0.9509(5) 0.118(2) Uani 0.50 1 d P
N11 N 0.8170(7) 0.2392(5) 0.1859(5) 0.164(3) Uani 1 1 d .
N12 N 0.0879(8) 0.4006(5) 0.9897(6) 0.173(3) Uani 1 1 d .
O19 O 0.0652(8) 0.3704(4) 0.8431(5) 0.223(3) Uani 1 1 d .
C49 C 0.1608(13) 0.4506(10) 1.0819(7) 0.266(6) Uani 1 1 d .
H49A H 0.1091 0.4514 1.1202 0.398 Uiso 1 1 calc R
H49B H 0.1976 0.5119 1.0957 0.398 Uiso 1 1 calc R
H49C H 0.2246 0.4221 1.0913 0.398 Uiso 1 1 calc R
H17B H 0.619(3) -0.067(2) 0.595(2) 0.064(9) Uiso 1 1 d .
O13 O 1.0287(10) 0.1031(5) 1.0591(5) 0.126(3) Uani 0.50 1 d P
H17A H 0.738(3) -0.080(2) 0.547(2) 0.057(9) Uiso 1 1 d .
C51 C 0.1229(11) 0.4128(7) 0.9255(7) 0.176(3) Uani 1 1 d .
H51 H 0.1964 0.4564 0.9427 0.211 Uiso 1 1 calc R
C50 C -0.0196(14) 0.3335(10) 0.9641(11) 0.343(11) Uani 1 1 d .
H50A H -0.0829 0.3613 0.9846 0.514 Uiso 1 1 calc R
H50B H -0.0040 0.2949 0.9903 0.514 Uiso 1 1 calc R
H50C H -0.0462 0.2979 0.8999 0.514 Uiso 1 1 calc R
O18 O 0.836(2) 0.3631(8) 0.1879(13) 0.471(14) Uani 1 1 d D
C46 C 0.8168(6) 0.1581(5) 0.1906(5) 0.147(3) Uani 1 1 d .
H46A H 0.8888 0.1681 0.2359 0.221 Uiso 1 1 calc R
H46C H 0.8176 0.1114 0.1335 0.221 Uiso 1 1 calc R
H46B H 0.7440 0.1396 0.2054 0.221 Uiso 1 1 calc R
C47 C 0.7369(12) 0.2815(8) 0.2390(6) 0.287(9) Uani 1 1 d .
H47A H 0.6521 0.2512 0.2050 0.430 Uiso 1 1 calc R
H47B H 0.7529 0.3445 0.2536 0.430 Uiso 1 1 calc R
H47C H 0.7529 0.2767 0.2933 0.430 Uiso 1 1 calc R
C48 C 0.8712(17) 0.2812(17) 0.1422(11) 0.383(17) Uani 1 1 d D
H48 H 0.9142 0.2626 0.0993 0.459 Uiso 1 1 calc R
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
O14 S1 O14 180.000(3) . 2_757
O14 S1 O15 126.6(5) . 2_757
O14 S1 O15 53.4(5) 2_757 2_757
O14 S1 O15 53.4(5) . .
O14 S1 O15 126.6(5) 2_757 .
O15 S1 O15 180.000(5) 2_757 .
O14 S1 O13 62.8(5) . 2_757
O14 S1 O13 117.2(5) 2_757 2_757
O15 S1 O13 81.6(5) 2_757 2_757
O15 S1 O13 98.4(5) . 2_757
O14 S1 O13 117.2(5) . .
O14 S1 O13 62.8(5) 2_757 .
O15 S1 O13 98.4(5) 2_757 .
O15 S1 O13 81.6(5) . .
O13 S1 O13 180.0(4) 2_757 .
O14 S1 O16 71.0(4) . 2_757
O14 S1 O16 109.0(4) 2_757 2_757
O15 S1 O16 73.2(4) 2_757 2_757
O15 S1 O16 106.8(4) . 2_757
O13 S1 O16 93.5(4) 2_757 2_757
O13 S1 O16 86.5(4) . 2_757
O14 S1 O16 109.0(4) . .
O14 S1 O16 71.0(4) 2_757 .
O15 S1 O16 106.8(4) 2_757 .
O15 S1 O16 73.2(4) . .
O13 S1 O16 86.5(4) 2_757 .
O13 S1 O16 93.5(4) . .
O16 S1 O16 180.000(2) 2_757 .
C33 O9 C32 119.5(2) . .
C18 O5 C17 118.3(3) . .
C16 N1 C1 113.4(2) . .
C16 N1 C31 113.1(3) . .
C1 N1 C31 112.2(2) . .
C3 O1 C2 118.9(3) . .
C39 N8 C36 124.4(3) . .
C24 N5 C21 124.9(3) . .
C24 N6 C25 127.7(3) . .
O9 C33 C38 125.0(3) . .
O9 C33 C34 115.4(3) . .
C38 C33 C34 119.6(3) . .
C40 N9 C39 126.9(3) . .
C37 C36 C35 118.5(3) . .
C37 C36 N8 119.8(3) . .
C35 C36 N8 121.6(3) . .
C23 C18 O5 125.0(3) . .
C23 C18 C19 119.8(3) . .
O5 C18 C19 115.2(3) . .
C32 C31 N1 109.2(2) . .
O10 C39 N8 125.0(3) . .
O10 C39 N9 123.5(3) . .
N8 C39 N9 111.5(3) . .
C9 N3 C10 127.0(3) . .
C17 C16 N1 109.1(2) . .
C35 C34 C33 121.3(3) . .
O9 C32 C31 104.2(3) . .
C22 C21 C20 118.9(3) . .
C22 C21 N5 117.9(3) . .
C20 C21 N5 123.2(3) . .
C9 N2 C6 126.8(3) . .
C8 C3 O1 125.1(3) . .
C8 C3 C4 119.4(3) . .
O1 C3 C4 115.5(3) . .
C34 C35 C36 119.7(3) . .
N9 C40 C45 125.6(3) . .
N9 C40 C41 116.3(3) . .
C45 C40 C41 118.0(3) . .
O5 C17 C16 104.9(3) . .
C19 C20 C21 120.0(3) . .
O6 C24 N5 123.7(3) . .
O6 C24 N6 123.6(3) . .
N5 C24 N6 112.6(3) . .
C33 C38 C37 119.0(3) . .
N1 C1 C2 110.3(3) . .
C26 C25 N6 125.7(3) . .
C26 C25 C30 118.4(3) . .
N6 C25 C30 115.9(3) . .
C36 C37 C38 121.8(3) . .
C18 C23 C22 118.9(3) . .
O7 N7 O8 123.2(4) . .
O7 N7 C28 119.4(4) . .
O8 N7 C28 117.4(5) . .
C21 C22 C23 121.5(3) . .
O1 C2 C1 104.3(3) . .
C29 C28 C27 121.9(4) . .
C29 C28 N7 118.9(4) . .
C27 C28 N7 119.3(4) . .
C20 C19 C18 120.7(3) . .
C44 C43 C42 120.6(3) . .
C44 C43 N10 120.1(5) . .
C42 C43 N10 119.2(4) . .
C5 C4 C3 120.8(3) . .
C44 C45 C40 120.8(4) . .
O11 N10 O12 123.1(4) . .
O11 N10 C43 118.7(5) . .
O12 N10 C43 118.1(5) . .
C7 C8 C3 119.6(3) . .
C29 C30 C25 120.3(4) . .
C4 C5 C6 120.4(3) . .
C5 C6 C7 118.2(3) . .
C5 C6 N2 123.7(3) . .
C7 C6 N2 118.1(3) . .
C28 C29 C30 119.4(4) . .
C8 C7 C6 121.5(4) . .
C27 C26 C25 120.7(4) . .
C42 C41 C40 121.3(4) . .
C14 C15 C10 120.7(4) . .
C43 C44 C45 120.3(4) . .
C11 C10 N3 125.0(4) . .
C11 C10 C15 118.3(4) . .
N3 C10 C15 116.7(4) . .
C41 C42 C43 118.8(4) . .
C26 C27 C28 119.2(4) . .
S1 O16 O14 48.0(3) . 2_757
S1 O16 O15 50.5(3) . .
O14 O16 O15 90.7(4) 2_757 .
O4 N4 O3 122.7(5) . .
O4 N4 C13 118.2(6) . .
O3 N4 C13 119.0(6) . .
O2 C9 N2 124.2(4) . .
O2 C9 N3 122.7(4) . .
N2 C9 N3 113.0(4) . .
C12 C13 C14 120.9(4) . .
C12 C13 N4 120.3(5) . .
C14 C13 N4 118.7(5) . .
C15 C14 C13 119.4(4) . .
C12 C11 C10 120.9(4) . .
C13 C12 C11 119.8(5) . .
O14 O15 S1 58.3(4) . .
O14 O15 O16 99.8(7) . .
S1 O15 O16 56.3(3) . .
O15 O14 S1 68.3(5) . .
O15 O14 O13 110.3(7) . 2_757
S1 O14 O13 66.0(5) . 2_757
O15 O14 O16 109.9(7) . 2_757
S1 O14 O16 61.0(3) . 2_757
O13 O14 O16 90.1(5) 2_757 2_757
C46 N11 C48 134.8(12) . .
C46 N11 C47 106.0(10) . .
C48 N11 C47 119.2(11) . .
C51 N12 C50 117.5(11) . .
C51 N12 C49 121.9(10) . .
C50 N12 C49 120.5(11) . .
O14 O13 S1 51.2(4) 2_757 .
O19 C51 N12 125.6(11) . .
O18 C48 N11 93.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O14 1.309(6) .
S1 O14 1.309(7) 2_757
S1 O15 1.428(6) 2_757
S1 O15 1.428(6) .
S1 O13 1.533(7) 2_757
S1 O13 1.533(7) .
S1 O16 1.540(5) 2_757
S1 O16 1.540(5) .
O9 C33 1.371(3) .
O9 C32 1.423(4) .
O10 C39 1.209(4) .
O5 C18 1.378(4) .
O5 C17 1.425(4) .
N1 C16 1.499(4) .
N1 C1 1.503(4) .
N1 C31 1.505(4) .
O1 C3 1.379(4) .
O1 C2 1.422(4) .
O6 C24 1.220(4) .
N8 C39 1.352(4) .
N8 C36 1.418(4) .
O2 C9 1.208(5) .
N5 C24 1.366(4) .
N5 C21 1.413(4) .
N6 C24 1.372(4) .
N6 C25 1.395(4) .
C33 C38 1.375(4) .
C33 C34 1.377(4) .
N9 C40 1.383(4) .
N9 C39 1.390(4) .
O8 N7 1.220(5) .
O11 N10 1.200(6) .
C36 C37 1.368(4) .
C36 C35 1.397(4) .
O12 N10 1.233(6) .
C18 C23 1.376(5) .
C18 C19 1.387(5) .
C31 C32 1.501(4) .
N3 C9 1.378(5) .
N3 C10 1.390(5) .
C16 C17 1.498(5) .
C34 C35 1.372(4) .
C21 C22 1.380(5) .
C21 C20 1.382(5) .
N2 C9 1.347(5) .
N2 C6 1.416(4) .
C3 C8 1.375(5) .
C3 C4 1.380(5) .
C40 C45 1.386(5) .
C40 C41 1.392(5) .
C20 C19 1.380(5) .
O7 N7 1.198(6) .
C38 C37 1.391(4) .
C1 C2 1.509(5) .
C25 C26 1.383(6) .
C25 C30 1.397(5) .
C23 C22 1.394(4) .
N7 C28 1.478(5) .
O3 N4 1.216(7) .
O4 N4 1.217(7) .
C28 C29 1.343(6) .
C28 C27 1.375(6) .
C43 C44 1.360(6) .
C43 C42 1.385(7) .
C43 N10 1.461(5) .
C4 C5 1.369(5) .
C45 C44 1.363(5) .
C8 C7 1.373(5) .
C30 C29 1.376(5) .
C5 C6 1.383(5) .
C6 C7 1.384(5) .
C26 C27 1.364(5) .
C41 C42 1.370(5) .
C15 C14 1.360(6) .
C15 C10 1.400(5) .
C10 C11 1.380(6) .
O16 O14 1.664(9) 2_757
O16 O15 1.772(9) .
N4 C13 1.453(6) .
C13 C12 1.356(7) .
C13 C14 1.386(7) .
C11 C12 1.374(6) .
O15 O14 1.234(10) .
O14 O13 1.492(12) 2_757
O14 O16 1.664(9) 2_757
N11 C46 1.408(9) .
N11 C48 1.396(16) .
N11 C47 1.456(13) .
N12 C51 1.327(10) .
N12 C50 1.388(12) .
N12 C49 1.436(12) .
O19 C51 1.261(10) .
O13 O14 1.492(12) 2_757
O18 C48 1.429(16) .
