#------------------------------------------------------------------------------
#$Date: 2018-09-09 14:36:35 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/27/7102762.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_7102762
loop_
_publ_author_name
'Caltagirone, Claudia'
'Bates, Gareth W.'
'Gale, Philip A.'
'Light, Mark E.'
_publ_section_title
;
 Anion binding vs. sulfonamide deprotonation in functionalised ureas
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              61
_journal_page_last               63
_journal_paper_doi               10.1039/b713431b
_journal_year                    2008
_chemical_formula_sum            'C35 H54 N4 O4 S'
_chemical_formula_weight         626.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0833(4)
_cell_length_b                   17.0447(5)
_cell_length_c                   18.2143(4)
_cell_measurement_reflns_used    45978
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_volume                     3551.04(18)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2143
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70013
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7256
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0847P)²+2.0877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                3642
_reflns_number_total             7256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713431b.txt
_cod_data_source_block           2007sot0626
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7102762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.83173(9) 0.14518(6) -0.00170(5) 0.0459(3) Uani 1 1 d . . .
O1 O 1.0513(2) -0.01565(17) 0.29172(15) 0.0533(7) Uani 1 1 d . . .
O2 O 0.9198(2) 0.14705(17) -0.04109(15) 0.0525(7) Uani 1 1 d . . .
O3 O 0.8463(3) 0.20304(17) 0.05877(14) 0.0558(8) Uani 1 1 d . . .
N1 N 1.1619(3) 0.0288(2) 0.2179(2) 0.0501(9) Uani 1 1 d . . .
H901 H 1.153(4) 0.048(3) 0.172(3) 0.064(15) Uiso 1 1 d . . .
N2 N 0.9660(3) 0.0138(2) 0.16257(19) 0.0451(8) Uani 1 1 d . . .
H902 H 0.978(3) 0.028(2) 0.123(2) 0.048(12) Uiso 1 1 d . . .
N3 N 0.8246(3) 0.0588(2) 0.02404(18) 0.0491(9) Uani 1 1 d . . .
C1 C 1.3006(5) 0.0025(5) 0.3471(3) 0.112(2) Uani 1 1 d . . .
H1 H 1.2407 -0.0172 0.3653 0.134 Uiso 1 1 calc R . .
C2 C 1.4153(7) 0.0027(6) 0.3948(4) 0.155(4) Uani 1 1 d . . .
H2 H 1.4340 -0.0192 0.4453 0.186 Uiso 1 1 calc R . .
C3 C 1.5038(6) 0.0340(5) 0.3712(4) 0.119(3) Uani 1 1 d . . .
H3 H 1.5817 0.0359 0.4058 0.143 Uiso 1 1 calc R . .
C4 C 1.4783(5) 0.0616(3) 0.2992(4) 0.0790(16) Uani 1 1 d . . .
H4 H 1.5389 0.0823 0.2823 0.095 Uiso 1 1 calc R . .
C5 C 1.3638(4) 0.0604(3) 0.2483(3) 0.0632(13) Uani 1 1 d . . .
H5 H 1.3469 0.0797 0.1969 0.076 Uiso 1 1 calc R . .
C6 C 1.2740(4) 0.0308(3) 0.2731(3) 0.0604(12) Uani 1 1 d . . .
C7 C 1.0587(4) 0.0070(2) 0.2293(2) 0.0447(10) Uani 1 1 d . . .
C8 C 0.8465(3) 0.0148(2) 0.1544(2) 0.0423(9) Uani 1 1 d . . .
C9 C 0.7999(4) -0.0091(2) 0.2104(2) 0.0467(10) Uani 1 1 d . . .
H9 H 0.8498 -0.0289 0.2585 0.056 Uiso 1 1 calc R . .
C10 C 0.6810(4) -0.0045(3) 0.1971(3) 0.0642(13) Uani 1 1 d . . .
H10 H 0.6500 -0.0202 0.2365 0.077 Uiso 1 1 calc R . .
C11 C 0.6064(5) 0.0227(4) 0.1268(3) 0.0841(18) Uani 1 1 d . . .
H11 H 0.5246 0.0255 0.1178 0.101 Uiso 1 1 calc R . .
C12 C 0.6532(4) 0.0457(3) 0.0699(3) 0.0713(15) Uani 1 1 d . . .
H12 H 0.6025 0.0643 0.0216 0.086 Uiso 1 1 calc R . .
C13 C 0.7723(4) 0.0422(2) 0.0823(2) 0.0490(10) Uani 1 1 d . . .
C14 C 0.6981(3) 0.1696(2) -0.0753(2) 0.0417(9) Uani 1 1 d . . .
C15 C 0.6600(4) 0.1226(3) -0.1410(2) 0.0549(11) Uani 1 1 d . . .
H15 H 0.7044 0.0781 -0.1460 0.066 Uiso 1 1 calc R . .
C16 C 0.5578(5) 0.1407(3) -0.1985(3) 0.0705(15) Uani 1 1 d . . .
H16 H 0.5323 0.1089 -0.2438 0.085 Uiso 1 1 calc R . .
C17 C 0.4916(5) 0.2043(4) -0.1914(3) 0.0783(16) Uani 1 1 d . . .
H17 H 0.4205 0.2162 -0.2312 0.094 Uiso 1 1 calc R . .
C18 C 0.5297(4) 0.2506(3) -0.1259(3) 0.0712(14) Uani 1 1 d . . .
H18 H 0.4845 0.2946 -0.1207 0.085 Uiso 1 1 calc R . .
C19 C 0.6334(4) 0.2337(2) -0.0674(3) 0.0549(11) Uani 1 1 d . . .
H19 H 0.6594 0.2659 -0.0225 0.066 Uiso 1 1 calc R . .
N4 N 1.0030(3) 0.23904(19) 0.30377(17) 0.0460(8) Uani 1 1 d . . .
C20A C 1.0932(4) 0.2819(3) 0.3695(2) 0.0586(12) Uani 0.715(6) 1 d PD A 1
H20A H 1.0596 0.2923 0.4114 0.070 Uiso 0.715(6) 1 calc PR A 1
H20B H 1.1110 0.3331 0.3502 0.070 Uiso 0.715(6) 1 calc PR A 1
C21A C 1.2068(5) 0.2356(4) 0.4028(5) 0.059(2) Uani 0.715(6) 1 d PD A 1
H21A H 1.2458 0.2316 0.3628 0.071 Uiso 0.715(6) 1 calc PR A 1
H21B H 1.1877 0.1818 0.4151 0.071 Uiso 0.715(6) 1 calc PR A 1
C22A C 1.2929(6) 0.2728(4) 0.4767(4) 0.071(2) Uani 0.715(6) 1 d PD A 1
H22A H 1.2544 0.2759 0.5170 0.086 Uiso 0.715(6) 1 calc PR A 1
H22B H 1.3618 0.2381 0.4964 0.086 Uiso 0.715(6) 1 calc PR A 1
C23A C 1.3340(7) 0.3536(4) 0.4639(4) 0.0745(19) Uani 0.715(6) 1 d PD A 1
H23A H 1.3698 0.3515 0.4228 0.112 Uiso 0.715(6) 1 calc PR A 1
H23B H 1.3917 0.3723 0.5120 0.112 Uiso 0.715(6) 1 calc PR A 1
H23C H 1.2671 0.3896 0.4488 0.112 Uiso 0.715(6) 1 calc PR A 1
C20B C 1.0932(4) 0.2819(3) 0.3695(2) 0.0586(12) Uani 0.285(6) 1 d PD A 2
H20C H 1.0933 0.3369 0.3521 0.070 Uiso 0.285(6) 1 calc PR A 2
H20D H 1.0615 0.2830 0.4132 0.070 Uiso 0.285(6) 1 calc PR A 2
C21B C 1.2196(10) 0.2586(13) 0.4037(14) 0.059(2) Uani 0.285(6) 1 d PD A 2
H21C H 1.2602 0.2604 0.3644 0.071 Uiso 0.285(6) 1 calc PR A 2
H21D H 1.2276 0.2054 0.4266 0.071 Uiso 0.285(6) 1 calc PR A 2
C22B C 1.2672(12) 0.3227(10) 0.4674(10) 0.071(2) Uani 0.285(6) 1 d PD A 2
H22C H 1.2709 0.3743 0.4433 0.086 Uiso 0.285(6) 1 calc PR A 2
H22D H 1.2159 0.3274 0.5000 0.086 Uiso 0.285(6) 1 calc PR A 2
C23B C 1.3879(12) 0.2962(11) 0.5156(9) 0.0745(19) Uani 0.285(6) 1 d PD A 2
H23D H 1.3816 0.2509 0.5471 0.112 Uiso 0.285(6) 1 calc PR A 2
H23E H 1.4281 0.3391 0.5496 0.112 Uiso 0.285(6) 1 calc PR A 2
H23F H 1.4325 0.2814 0.4813 0.112 Uiso 0.285(6) 1 calc PR A 2
C24 C 1.0505(4) 0.2233(2) 0.2369(2) 0.0476(10) Uani 1 1 d . A .
H24A H 1.1145 0.1844 0.2544 0.057 Uiso 1 1 calc R . .
H24B H 0.9875 0.1995 0.1936 0.057 Uiso 1 1 calc R . .
C25 C 1.0962(4) 0.2947(3) 0.2067(2) 0.0546(11) Uani 1 1 d . . .
H25A H 1.1603 0.3185 0.2494 0.066 Uiso 1 1 calc R A .
H25B H 1.0328 0.3340 0.1889 0.066 Uiso 1 1 calc R . .
C26 C 1.1410(4) 0.2747(3) 0.1400(2) 0.0562(11) Uani 1 1 d . A .
H26A H 1.0760 0.2539 0.0960 0.067 Uiso 1 1 calc R . .
H26B H 1.2018 0.2335 0.1568 0.067 Uiso 1 1 calc R . .
C27 C 1.1926(4) 0.3474(3) 0.1137(3) 0.0647(13) Uani 1 1 d . . .
H27A H 1.1333 0.3888 0.0989 0.097 Uiso 1 1 calc R A .
H27B H 1.2174 0.3338 0.0691 0.097 Uiso 1 1 calc R . .
H27C H 1.2602 0.3660 0.1563 0.097 Uiso 1 1 calc R . .
C28A C 0.8959(4) 0.2909(2) 0.2773(2) 0.0554(11) Uani 0.631(7) 1 d PD A 3
H28A H 0.9142 0.3380 0.2516 0.066 Uiso 0.631(7) 1 calc PR A 3
H28B H 0.8758 0.3085 0.3232 0.066 Uiso 0.631(7) 1 calc PR A 3
C29A C 0.7911(7) 0.2494(5) 0.2216(5) 0.059(3) Uani 0.631(7) 1 d PD A 3
H29A H 0.7505 0.2186 0.2513 0.070 Uiso 0.631(7) 1 calc PR A 3
H29B H 0.8178 0.2126 0.1887 0.070 Uiso 0.631(7) 1 calc PR A 3
C30A C 0.7056(7) 0.3097(5) 0.1696(4) 0.092(3) Uani 0.631(7) 1 d PD A 3
H30A H 0.6937 0.3533 0.2022 0.110 Uiso 0.631(7) 1 calc PR A 3
H30B H 0.7404 0.3318 0.1318 0.110 Uiso 0.631(7) 1 calc PR A 3
C31A C 0.5877(8) 0.2730(8) 0.1260(7) 0.134(6) Uani 0.631(7) 1 d PD A 3
H31A H 0.5996 0.2277 0.0963 0.201 Uiso 0.631(7) 1 calc PR A 3
H31B H 0.5385 0.3118 0.0905 0.201 Uiso 0.631(7) 1 calc PR A 3
H31C H 0.5493 0.2559 0.1631 0.201 Uiso 0.631(7) 1 calc PR A 3
C28B C 0.8959(4) 0.2909(2) 0.2773(2) 0.0554(11) Uani 0.369(7) 1 d PD A 4
H28C H 0.8657 0.2936 0.3217 0.066 Uiso 0.369(7) 1 calc PR A 4
H28D H 0.9251 0.3440 0.2717 0.066 Uiso 0.369(7) 1 calc PR A 4
C29B C 0.7904(13) 0.2786(12) 0.2067(7) 0.059(3) Uani 0.369(7) 1 d PD A 4
H29C H 0.8173 0.2641 0.1626 0.070 Uiso 0.369(7) 1 calc PR A 4
H29D H 0.7477 0.3289 0.1935 0.070 Uiso 0.369(7) 1 calc PR A 4
C30B C 0.7054(10) 0.2155(8) 0.2158(7) 0.092(3) Uani 0.369(7) 1 d PD A 4
H30C H 0.7388 0.1627 0.2140 0.110 Uiso 0.369(7) 1 calc PR A 4
H30D H 0.6929 0.2215 0.2666 0.110 Uiso 0.369(7) 1 calc PR A 4
C31B C 0.5887(13) 0.2236(15) 0.1504(12) 0.134(6) Uani 0.369(7) 1 d PD A 4
H31D H 0.5695 0.2793 0.1407 0.201 Uiso 0.369(7) 1 calc PR A 4
H31E H 0.5271 0.1974 0.1654 0.201 Uiso 0.369(7) 1 calc PR A 4
H31F H 0.5950 0.1993 0.1031 0.201 Uiso 0.369(7) 1 calc PR A 4
C32 C 0.9734(4) 0.1601(2) 0.3317(2) 0.0473(10) Uani 1 1 d D A .
H32A H 0.9142 0.1339 0.2879 0.057 Uiso 1 1 calc R . .
H32B H 1.0446 0.1271 0.3464 0.057 Uiso 1 1 calc R . .
C33 C 0.9274(4) 0.1634(2) 0.4001(2) 0.0513(11) Uani 1 1 d D . .
H33A H 0.8597 0.1995 0.3880 0.062 Uiso 1 1 calc R A .
H33B H 0.9890 0.1837 0.4463 0.062 Uiso 1 1 calc R . .
C34 C 0.8901(4) 0.0813(2) 0.4171(2) 0.0552(11) Uani 1 1 d D A .
H34A H 0.8261 0.0626 0.3713 0.066 Uiso 1 1 calc R . .
H34B H 0.9569 0.0449 0.4254 0.066 Uiso 1 1 calc R . .
C35 C 0.8492(4) 0.0790(3) 0.4875(2) 0.0618(12) Uani 1 1 d D . .
H35A H 0.9136 0.0944 0.5337 0.093 Uiso 1 1 calc R A .
H35B H 0.8240 0.0256 0.4944 0.093 Uiso 1 1 calc R . .
H35C H 0.7836 0.1153 0.4799 0.093 Uiso 1 1 calc R . .
O4 O 1.1208(3) 0.06467(19) 0.06010(17) 0.0583(8) Uani 1 1 d D . .
H909 H 1.135(4) 0.028(2) 0.034(3) 0.087 Uiso 1 1 d D . .
H908 H 1.071(4) 0.094(3) 0.029(2) 0.087 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'
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
O3 S1 O2 115.44(18) . . ?
O3 S1 N3 114.88(17) . . ?
O2 S1 N3 106.76(17) . . ?
O3 S1 C14 105.77(18) . . ?
O2 S1 C14 104.55(16) . . ?
N3 S1 C14 108.81(19) . . ?
C7 N1 C6 127.6(4) . . ?
C7 N2 C8 128.0(3) . . ?
C13 N3 S1 119.4(3) . . ?
C6 C1 C2 119.3(6) . . ?
C1 C2 C3 121.8(7) . . ?
C4 C3 C2 119.1(6) . . ?
C3 C4 C5 120.9(6) . . ?
C4 C5 C6 119.8(5) . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 N1 124.3(5) . . ?
C5 C6 N1 116.6(4) . . ?
O1 C7 N2 124.4(4) . . ?
O1 C7 N1 124.1(4) . . ?
N2 C7 N1 111.4(3) . . ?
C9 C8 N2 124.8(4) . . ?
C9 C8 C13 119.9(4) . . ?
N2 C8 C13 115.3(3) . . ?
C8 C9 C10 120.3(4) . . ?
C9 C10 C11 120.8(4) . . ?
C10 C11 C12 118.9(4) . . ?
C13 C12 C11 121.3(4) . . ?
C12 C13 C8 118.8(4) . . ?
C12 C13 N3 123.9(4) . . ?
C8 C13 N3 117.2(3) . . ?
C19 C14 C15 120.4(4) . . ?
C19 C14 S1 120.9(3) . . ?
C15 C14 S1 118.8(3) . . ?
C16 C15 C14 119.7(4) . . ?
C15 C16 C17 120.8(5) . . ?
C16 C17 C18 119.3(5) . . ?
C17 C18 C19 120.8(5) . . ?
C14 C19 C18 119.2(4) . . ?
C28A N4 C20A 107.0(3) . . ?
C28A N4 C32 110.7(3) . . ?
C20A N4 C32 110.3(3) . . ?
C28A N4 C24 110.6(3) . . ?
C20A N4 C24 110.7(3) . . ?
C32 N4 C24 107.5(3) . . ?
N4 C20A C21A 112.9(4) . . ?
C20A C21A C22A 113.6(5) . . ?
C23A C22A C21A 113.7(6) . . ?
C23B C22B C21B 106.1(9) . . ?
C25 C24 N4 115.1(3) . . ?
C24 C25 C26 112.2(3) . . ?
C25 C26 C27 110.8(4) . . ?
N4 C28A C29A 112.7(5) . . ?
C28A C29A C30A 110.4(6) . . ?
C31A C30A C29A 112.0(7) . . ?
C31B C30B C29B 109.4(10) . . ?
C33 C32 N4 115.4(3) . . ?
C32 C33 C34 110.0(3) . . ?
C35 C34 C33 113.1(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
S1 O3 1.446(3) . ?
S1 O2 1.463(3) . ?
S1 N3 1.557(3) . ?
S1 C14 1.784(4) . ?
O1 C7 1.231(4) . ?
N1 C7 1.379(5) . ?
N1 C6 1.403(5) . ?
N2 C7 1.366(5) . ?
N2 C8 1.403(5) . ?
N3 C13 1.427(5) . ?
C1 C6 1.367(7) . ?
C1 C2 1.379(8) . ?
C2 C3 1.381(9) . ?
C3 C4 1.333(8) . ?
C4 C5 1.395(7) . ?
C5 C6 1.398(6) . ?
C8 C9 1.377(5) . ?
C8 C13 1.410(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.386(6) . ?
C11 C12 1.388(6) . ?
C12 C13 1.384(6) . ?
C14 C19 1.378(6) . ?
C14 C15 1.389(5) . ?
C15 C16 1.373(6) . ?
C16 C17 1.379(7) . ?
C17 C18 1.381(7) . ?
C18 C19 1.388(6) . ?
N4 C28A 1.512(5) . ?
N4 C20A 1.521(5) . ?
N4 C32 1.521(5) . ?
N4 C24 1.527(4) . ?
C20A C21A 1.528(6) . ?
C21A C22A 1.547(7) . ?
C22A C23A 1.507(7) . ?
C21B C22B 1.562(9) . ?
C22B C23B 1.509(9) . ?
C24 C25 1.511(6) . ?
C25 C26 1.519(5) . ?
C26 C27 1.532(6) . ?
C28A C29A 1.518(7) . ?
C29A C30A 1.545(8) . ?
C30A C31A 1.523(8) . ?
C29B C30B 1.534(9) . ?
C30B C31B 1.531(9) . ?
C32 C33 1.519(4) . ?
C33 C34 1.532(5) . ?
C34 C35 1.517(5) . ?
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
N1 H901 O4 0.87(4) 1.97(5) 2.823(5) 166(4) .
N2 H902 N3 0.82(4) 2.19(4) 2.664(5) 117(3) .
N2 H902 O4 0.82(4) 2.44(4) 3.160(5) 148(4) .
O4 H909 N3 0.83(2) 1.97(2) 2.804(4) 178(5) 3_755
O4 H908 O2 0.84(2) 2.08(2) 2.896(4) 166(5) .
O4 H908 S1 0.84(2) 2.90(4) 3.580(3) 140(5) .
