#------------------------------------------------------------------------------
#$Date: 2016-04-16 04:56:33 +0300 (Sat, 16 Apr 2016) $
#$Revision: 182160 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/31/1543127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1543127
loop_
_publ_author_name
'Hossain, G. M. Golzar'
_publ_section_title
;
 Sulfamerazine tetrahydrofuran monosolvate
;
_journal_coeditor_code           HB4037
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160596
_journal_paper_doi               10.1107/S2414314616005964
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H12 N4 O2 S, C4 H8 O'
_chemical_formula_moiety         'C11 H12 N4 O2 S, C4 H8 O'
_chemical_formula_sum            'C15 H20 N4 O3 S'
_chemical_formula_weight         336.41
_chemical_name_systematic
;
4-Amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
tetrahydrofuran monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.5765(2)
_cell_length_b                   11.8088(2)
_cell_length_c                   39.1512(7)
_cell_measurement_reflns_used    10636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.91
_cell_volume                     4884.72(15)
_computing_cell_refinement
;
(Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 1998; Nonius, 2004)
;
_computing_data_reduction
;
(Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            26393
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.976
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                6070
_reflns_number_total             10636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb4037sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4884.71(15)
_cod_database_code               1543127
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
S S11 0.25291(6) 0.32196(6) 0.86011(2) 0.02129(18) Uani d 1
S S21 0.73980(6) 0.65993(6) 0.80975(2) 0.02120(18) Uani d 1
S S31 0.74417(6) 0.83415(6) 0.97168(2) 0.02228(18) Uani d 1
O O11 0.22462(17) 0.20954(15) 0.87149(4) 0.0262(4) Uani d 1
O O12 0.30284(17) 0.33533(16) 0.82686(4) 0.0284(5) Uani d 1
O O21 0.78019(16) 0.76950(15) 0.79868(4) 0.0268(5) Uani d 1
O O22 0.69177(17) 0.64950(16) 0.84348(4) 0.0287(5) Uani d 1
O O31 0.68851(17) 0.85232(16) 1.00396(4) 0.0292(5) Uani d 1
O O32 0.77429(16) 0.72023(15) 0.96177(4) 0.0267(5) Uani d 1
N N11 0.12207(19) 0.39811(19) 0.85734(5) 0.0247(5) Uani d 1
H H11 0.0974 0.4239 0.8370 0.030 Uiso calc 1
N N12 0.08098(19) 0.37871(19) 0.91486(5) 0.0218(5) Uani d 1
N N13 -0.0476(2) 0.49571(19) 0.87746(5) 0.0241(5) Uani d 1
N N14 0.5984(2) 0.5253(2) 0.96566(6) 0.0341(6) Uani d 1
H H14A 0.6044 0.4951 0.9862 0.041 Uiso calc 1
H H14B 0.6432 0.5856 0.9610 0.041 Uiso calc 1
N N21 0.86047(19) 0.5717(2) 0.81117(5) 0.0257(6) Uani d 1
H H21 0.8837 0.5429 0.8312 0.031 Uiso calc 1
N N22 0.89790(19) 0.5881(2) 0.75340(5) 0.0237(5) Uani d 1
N N23 1.0164(2) 0.46017(19) 0.78991(5) 0.0249(5) Uani d 1
N N24 0.3689(2) 0.4854(2) 0.70574(6) 0.0393(7) Uani d 1
H H24A 0.3619 0.5175 0.6855 0.047 Uiso calc 1
H H24B 0.3215 0.4267 0.7104 0.047 Uiso calc 1
N N31 0.87487(19) 0.90998(19) 0.97536(5) 0.0259(6) Uani d 1
H H31 0.8924 0.9426 0.9952 0.031 Uiso calc 1
N N32 0.9370(2) 0.87305(19) 0.92019(5) 0.0245(5) Uani d 1
N N33 1.0552(2) 0.9978(2) 0.95796(5) 0.0272(6) Uani d 1
N N34 0.4198(2) 1.0297(2) 0.86005(6) 0.0326(6) Uani d 1
H H34A 0.3732 1.0900 0.8637 0.039 Uiso calc 1
H H34B 0.4186 0.9985 0.8396 0.039 Uiso calc 1
C C11 0.0479(2) 0.4246(2) 0.88462(6) 0.0200(6) Uani d 1
C C12 0.0132(2) 0.4121(2) 0.94139(7) 0.0254(7) Uani d 1
C C13 -0.0859(3) 0.4873(3) 0.93699(7) 0.0330(8) Uani d 1
H H13 -0.1335 0.5111 0.9557 0.040 Uiso calc 1
C C14 -0.1132(3) 0.5264(3) 0.90433(7) 0.0336(8) Uani d 1
H H14 -0.1818 0.5776 0.9007 0.040 Uiso calc 1
C C15 0.3542(2) 0.3840(2) 0.89128(6) 0.0205(6) Uani d 1
C C16 0.4259(2) 0.4786(2) 0.88334(7) 0.0240(6) Uani d 1
H H16 0.4186 0.5109 0.8611 0.029 Uiso calc 1
C C17 0.5076(2) 0.5252(2) 0.90798(7) 0.0264(7) Uani d 1
H H17 0.5564 0.5898 0.9026 0.032 Uiso calc 1
C C18 0.5193(2) 0.4785(2) 0.94098(7) 0.0237(6) Uani d 1
C C19 0.4475(2) 0.3824(2) 0.94814(7) 0.0230(6) Uani d 1
H H19 0.4558 0.3487 0.9702 0.028 Uiso calc 1
C C20 0.3653(2) 0.3361(2) 0.92385(6) 0.0212(6) Uani d 1
H H20 0.3162 0.2717 0.9292 0.025 Uiso calc 1
C C21 0.9280(2) 0.5395(2) 0.78351(6) 0.0200(6) Uani d 1
C C22 0.9583(2) 0.5492(2) 0.72655(7) 0.0258(7) Uani d 1
C C23 1.0500(3) 0.4662(3) 0.73016(7) 0.0320(7) Uani d 1
H H23 1.0931 0.4390 0.7110 0.038 Uiso calc 1
C C24 1.0766(3) 0.4242(3) 0.76258(7) 0.0315(7) Uani d 1
H H24 1.1400 0.3677 0.7656 0.038 Uiso calc 1
C C25 0.6292(2) 0.6087(2) 0.77938(6) 0.0203(6) Uani d 1
C C26 0.6176(2) 0.6598(2) 0.74717(6) 0.0220(6) Uani d 1
H H26 0.6705 0.7219 0.7420 0.026 Uiso calc 1
C C27 0.5298(2) 0.6203(2) 0.72295(7) 0.0253(6) Uani d 1
H H27 0.5209 0.6567 0.7013 0.030 Uiso calc 1
C C28 0.4536(2) 0.5268(2) 0.73002(7) 0.0249(6) Uani d 1
C C29 0.4649(2) 0.4768(2) 0.76266(7) 0.0279(7) Uani d 1
H H29 0.4119 0.4150 0.7680 0.034 Uiso calc 1
C C30 0.5528(2) 0.5174(2) 0.78696(7) 0.0252(6) Uani d 1
H H30 0.5608 0.4827 0.8088 0.030 Uiso calc 1
C C31 0.9596(2) 0.9269(2) 0.94987(6) 0.0223(6) Uani d 1
C C32 1.0181(3) 0.8950(2) 0.89552(7) 0.0278(7) Uani d 1
C C33 1.1182(3) 0.9691(3) 0.90116(7) 0.0339(7) Uani d 1
H H33 1.1749 0.9852 0.8837 0.041 Uiso calc 1
C C34 1.1330(3) 1.0185(3) 0.93276(7) 0.0349(8) Uani d 1
H H34 1.2015 1.0695 0.9369 0.042 Uiso calc 1
C C35 0.6488(2) 0.8931(2) 0.93866(6) 0.0209(6) Uani d 1
C C36 0.5742(2) 0.9872(2) 0.94514(7) 0.0263(7) Uani d 1
H H36 0.5759 1.0200 0.9673 0.032 Uiso calc 1
C C37 0.4979(2) 1.0324(2) 0.91911(7) 0.0271(7) Uani d 1
H H37 0.4472 1.0968 0.9234 0.032 Uiso calc 1
C C38 0.4941(2) 0.9845(2) 0.88630(7) 0.0233(6) Uani d 1
C C39 0.5698(2) 0.8894(2) 0.88041(7) 0.0225(6) Uani d 1
H H39 0.5679 0.8558 0.8583 0.027 Uiso calc 1
C C40 0.6465(2) 0.8445(2) 0.90619(7) 0.0223(6) Uani d 1
H H40 0.6978 0.7805 0.9019 0.027 Uiso calc 1
C C56 0.0545(3) 0.3624(3) 0.97532(6) 0.0351(8) Uani d 1
H H56A 0.1384 0.3917 0.9823 0.053 Uiso calc 1
H H56B 0.0583 0.2797 0.9734 0.053 Uiso calc 1
H H56C -0.0062 0.3832 0.9924 0.053 Uiso calc 1
C C57 0.9215(3) 0.6026(3) 0.69277(7) 0.0390(8) Uani d 1
H H57A 0.9127 0.6846 0.6957 0.059 Uiso calc 1
H H57B 0.8407 0.5709 0.6841 0.059 Uiso calc 1
H H57C 0.9870 0.5872 0.6765 0.059 Uiso calc 1
C C58 0.9911(3) 0.8349(3) 0.86235(7) 0.0419(9) Uani d 1
H H58A 0.9073 0.8571 0.8529 0.063 Uiso calc 1
H H58B 0.9931 0.7529 0.8662 0.063 Uiso calc 1
H H58C 1.0554 0.8555 0.8462 0.063 Uiso calc 1
O O41 0.75615(19) 0.36623(19) 1.01187(5) 0.0414(6) Uani d 1
O O42 0.2191(2) 0.6315(2) 0.65606(6) 0.0490(6) Uani d 1
O O43 0.3115(2) 0.84734(18) 0.81484(6) 0.0484(6) Uani d 1
C C41 0.7635(3) 0.3445(3) 1.04792(8) 0.0408(8) Uani d 1
H H41A 0.7407 0.4131 1.0608 0.049 Uiso calc 1
H H41B 0.8501 0.3209 1.0555 0.049 Uiso calc 1
C C42 0.6696(3) 0.2502(3) 1.05346(8) 0.0472(9) Uani d 1
H H42A 0.5870 0.2811 1.0598 0.057 Uiso calc 1
H H42B 0.7016 0.1981 1.0717 0.057 Uiso calc 1
C C43 0.6576(3) 0.1892(3) 1.01893(8) 0.0383(8) Uani d 1
H H43A 0.6858 0.1095 1.0211 0.046 Uiso calc 1
H H43B 0.5692 0.1908 1.0095 0.046 Uiso calc 1
C C44 0.7442(3) 0.2564(3) 0.99650(8) 0.0444(9) Uani d 1
H H44A 0.8279 0.2193 0.9957 0.053 Uiso calc 1
H H44B 0.7069 0.2623 0.9729 0.053 Uiso calc 1
C C45 0.2034(3) 0.6474(3) 0.61990(9) 0.0538(10) Uani d 1
H H45A 0.1132 0.6609 0.6133 0.065 Uiso calc 1
H H45B 0.2324 0.5795 0.6077 0.065 Uiso calc 1
C C46 0.2823(4) 0.7491(3) 0.61114(9) 0.0549(10) Uani d 1
H H46A 0.2335 0.8017 0.5959 0.066 Uiso calc 1
H H46B 0.3599 0.7257 0.5998 0.066 Uiso calc 1
C C47 0.3146(3) 0.8040(3) 0.64550(8) 0.0460(9) Uani d 1
H H47A 0.4052 0.7935 0.6522 0.055 Uiso calc 1
H H47B 0.2952 0.8860 0.6449 0.055 Uiso calc 1
C C48 0.2318(3) 0.7430(3) 0.66945(9) 0.0500(9) Uani d 1
H H48A 0.2715 0.7415 0.6928 0.060 Uiso calc 1
H H48B 0.1482 0.7803 0.6702 0.060 Uiso calc 1
C C49 0.3219(3) 0.7412(3) 0.83223(9) 0.0458(9) Uani d 1
H H49A 0.2973 0.7492 0.8562 0.055 Uiso calc 1
H H49B 0.4099 0.7126 0.8322 0.055 Uiso calc 1
C C50 0.2324(3) 0.6605(3) 0.81282(8) 0.0390(8) Uani d 1
H H50A 0.1538 0.6489 0.8252 0.047 Uiso calc 1
H H50B 0.2732 0.5862 0.8093 0.047 Uiso calc 1
C C51 0.2048(3) 0.7208(3) 0.77892(8) 0.0482(9) Uani d 1
H H51A 0.2204 0.6700 0.7594 0.058 Uiso calc 1
H H51B 0.1159 0.7471 0.7770 0.058 Uiso calc 1
C C52 0.2948(3) 0.8194(3) 0.77967(8) 0.0448(9) Uani d 1
H H52A 0.3764 0.7979 0.7701 0.054 Uiso calc 1
H H52B 0.2584 0.8841 0.7665 0.054 Uiso calc 1
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_publ_flag
O11 S11 O12 118.25(11) n
O11 S11 N11 109.77(12) n
O12 S11 N11 102.86(11) n
O12 S11 C15 110.37(12) n
O11 S11 C15 107.49(12) n
N11 S11 C15 107.65(12) n
O21 S21 O22 118.40(11) n
O21 S21 N21 109.83(12) n
O22 S21 N21 102.72(11) n
O21 S21 C25 107.90(12) n
O22 S21 C25 110.03(12) n
N21 S21 C25 107.43(12) n
O31 S31 O32 118.81(12) n
O31 S31 N31 102.59(11) n
O32 S31 N31 109.65(12) n
O31 S31 C35 110.23(12) n
O32 S31 C35 107.49(12) n
N31 S31 C35 107.56(12) n
C11 N11 S11 125.00(17) n
C11 N11 H11 117.5 ?
S11 N11 H11 117.5 ?
C11 N12 C12 116.0(2) ?
C11 N13 C14 114.9(2) ?
C18 N14 H14A 120.0 ?
C18 N14 H14B 120.0 ?
H14A N14 H14B 120.0 ?
C21 N21 S21 125.26(17) ?
C21 N21 H21 117.4 ?
S21 N21 H21 117.4 ?
C21 N22 C22 116.3(2) ?
C24 N23 C21 115.2(2) ?
C28 N24 H24A 120.0 ?
C28 N24 H24B 120.0 ?
H24A N24 H24B 120.0 ?
C31 N31 S31 125.66(18) ?
C31 N31 H31 117.2 ?
S31 N31 H31 117.2 ?
C31 N32 C32 116.0(2) ?
C34 N33 C31 115.1(2) ?
C38 N34 H34A 120.0 ?
C38 N34 H34B 120.0 ?
H34A N34 H34B 120.0 ?
N12 C11 N13 127.5(2) n
N13 C11 N11 115.4(2) ?
N12 C11 N11 117.1(2) ?
N12 C12 C13 121.4(2) ?
N12 C12 C56 115.1(2) ?
C13 C12 C56 123.5(3) ?
C14 C13 C12 117.2(3) ?
C14 C13 H13 121.4 ?
C12 C13 H13 121.4 ?
N13 C14 C13 123.0(3) ?
N13 C14 H14 118.5 ?
C13 C14 H14 118.5 ?
C16 C15 C20 120.3(2) ?
C16 C15 S11 120.2(2) ?
C20 C15 S11 119.5(2) ?
C17 C16 C15 119.6(2) ?
C17 C16 H16 120.2 ?
C15 C16 H16 120.2 ?
C16 C17 C18 120.8(3) ?
C16 C17 H17 119.6 ?
C18 C17 H17 119.6 ?
N14 C18 C19 120.4(2) ?
N14 C18 C17 121.1(3) ?
C19 C18 C17 118.4(2) ?
C20 C19 C18 121.1(2) ?
C20 C19 H19 119.5 ?
C18 C19 H19 119.5 ?
C19 C20 C15 119.8(3) ?
C19 C20 H20 120.1 ?
C15 C20 H20 120.1 ?
N22 C21 N23 127.0(2) n
N22 C21 N21 117.6(2) ?
N23 C21 N21 115.4(2) ?
N22 C22 C23 121.4(2) ?
N22 C22 C57 115.8(2) ?
C23 C22 C57 122.8(3) ?
C24 C23 C22 117.5(3) ?
C24 C23 H23 121.3 ?
C22 C23 H23 121.3 ?
N23 C24 C23 122.5(3) ?
N23 C24 H24 118.8 ?
C23 C24 H24 118.8 ?
C30 C25 C26 120.0(2) ?
C30 C25 S21 120.3(2) ?
C26 C25 S21 119.7(2) ?
C27 C26 C25 120.2(3) ?
C27 C26 H26 119.9 ?
C25 C26 H26 119.9 ?
C26 C27 C28 120.4(2) ?
C26 C27 H27 119.8 ?
C28 C27 H27 119.8 ?
N24 C28 C27 120.6(3) ?
N24 C28 C29 120.5(3) ?
C27 C28 C29 118.9(2) ?
C30 C29 C28 120.3(3) ?
C30 C29 H29 119.8 ?
C28 C29 H29 119.8 ?
C29 C30 C25 120.1(2) ?
C29 C30 H30 120.0 ?
C25 C30 H30 120.0 ?
N32 C31 N33 127.3(2) n
N32 C31 N31 117.5(2) ?
N33 C31 N31 115.2(2) ?
N32 C32 C33 121.0(3) ?
N32 C32 C58 115.5(2) ?
C33 C32 C58 123.6(3) ?
C34 C33 C32 117.9(3) ?
C34 C33 H33 121.0 ?
C32 C33 H33 121.0 ?
N33 C34 C33 122.7(3) ?
N33 C34 H34 118.7 ?
C33 C34 H34 118.7 ?
C36 C35 C40 120.5(2) ?
C36 C35 S31 119.7(2) ?
C40 C35 S31 119.7(2) ?
C37 C36 C35 119.5(3) ?
C37 C36 H36 120.3 ?
C35 C36 H36 120.3 ?
C36 C37 C38 120.8(3) ?
C36 C37 H37 119.6 ?
C38 C37 H37 119.6 ?
N34 C38 C37 121.3(3) ?
N34 C38 C39 120.0(2) ?
C37 C38 C39 118.7(2) ?
C40 C39 C38 120.7(2) ?
C40 C39 H39 119.7 ?
C38 C39 H39 119.7 ?
C39 C40 C35 119.8(3) ?
C39 C40 H40 120.1 ?
C35 C40 H40 120.1 ?
C12 C56 H56A 109.5 ?
C12 C56 H56B 109.5 ?
H56A C56 H56B 109.5 ?
C12 C56 H56C 109.5 ?
H56A C56 H56C 109.5 ?
H56B C56 H56C 109.5 ?
C22 C57 H57A 109.5 ?
C22 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
C22 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
C32 C58 H58A 109.5 ?
C32 C58 H58B 109.5 ?
H58A C58 H58B 109.5 ?
C32 C58 H58C 109.5 ?
H58A C58 H58C 109.5 ?
H58B C58 H58C 109.5 ?
C41 O41 C44 104.6(2) ?
C48 O42 C45 104.3(2) ?
C52 O43 C49 105.2(2) ?
O41 C41 C42 105.4(2) ?
O41 C41 H41A 110.7 ?
C42 C41 H41A 110.7 ?
O41 C41 H41B 110.7 ?
C42 C41 H41B 110.7 ?
H41A C41 H41B 108.8 ?
C41 C42 C43 104.4(3) ?
C41 C42 H42A 110.9 ?
C43 C42 H42A 110.9 ?
C41 C42 H42B 110.9 ?
C43 C42 H42B 110.9 ?
H42A C42 H42B 108.9 ?
C44 C43 C42 103.7(3) ?
C44 C43 H43A 111.0 ?
C42 C43 H43A 111.0 ?
C44 C43 H43B 111.0 ?
C42 C43 H43B 111.0 ?
H43A C43 H43B 109.0 ?
O41 C44 C43 105.9(3) ?
O41 C44 H44A 110.6 ?
C43 C44 H44A 110.6 ?
O41 C44 H44B 110.6 ?
C43 C44 H44B 110.6 ?
H44A C44 H44B 108.7 ?
O42 C45 C46 106.8(3) ?
O42 C45 H45A 110.4 ?
C46 C45 H45A 110.4 ?
O42 C45 H45B 110.4 ?
C46 C45 H45B 110.4 ?
H45A C45 H45B 108.6 ?
C45 C46 C47 104.0(3) ?
C45 C46 H46A 110.9 ?
C47 C46 H46A 110.9 ?
C45 C46 H46B 110.9 ?
C47 C46 H46B 110.9 ?
H46A C46 H46B 109.0 ?
C48 C47 C46 103.6(3) ?
C48 C47 H47A 111.0 ?
C46 C47 H47A 111.0 ?
C48 C47 H47B 111.0 ?
C46 C47 H47B 111.0 ?
H47A C47 H47B 109.0 ?
O42 C48 C47 105.2(3) ?
O42 C48 H48A 110.7 ?
C47 C48 H48A 110.7 ?
O42 C48 H48B 110.7 ?
C47 C48 H48B 110.7 ?
H48A C48 H48B 108.8 ?
O43 C49 C50 106.2(2) ?
O43 C49 H49A 110.5 ?
C50 C49 H49A 110.5 ?
O43 C49 H49B 110.5 ?
C50 C49 H49B 110.5 ?
H49A C49 H49B 108.7 ?
C49 C50 C51 103.5(3) ?
C49 C50 H50A 111.1 ?
C51 C50 H50A 111.1 ?
C49 C50 H50B 111.1 ?
C51 C50 H50B 111.1 ?
H50A C50 H50B 109.0 ?
C52 C51 C50 104.4(2) ?
C52 C51 H51A 110.9 ?
C50 C51 H51A 110.9 ?
C52 C51 H51B 110.9 ?
C50 C51 H51B 110.9 ?
H51A C51 H51B 108.9 ?
O43 C52 C51 104.5(3) ?
O43 C52 H52A 110.9 ?
C51 C52 H52A 110.9 ?
O43 C52 H52B 110.9 ?
C51 C52 H52B 110.9 ?
H52A C52 H52B 108.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S11 O11 1.4361(19) n
S11 O12 1.4359(19) n
S11 N11 1.650(2) n
S11 C15 1.747(3) n
S21 O21 1.4358(19) n
S21 O22 1.4417(19) n
S21 N21 1.646(2) n
S21 C25 1.738(3) n
S31 O31 1.4346(19) n
S31 O32 1.440(2) n
S31 N31 1.648(2) n
S31 C35 1.748(2) n
N11 C11 1.390(3) ?
N11 H11 0.8800 ?
N12 C11 1.334(3) ?
N12 C12 1.348(3) ?
N13 C11 1.333(3) ?
N13 C14 1.337(3) ?
N14 C18 1.365(3) n
N14 H14A 0.8800 ?
N14 H14B 0.8800 ?
N21 C21 1.378(3) ?
N21 H21 0.8800 ?
N22 C21 1.336(3) ?
N22 C22 1.336(3) ?
N23 C24 1.339(3) ?
N23 C21 1.339(3) ?
N24 C28 1.366(3) n
N24 H24A 0.8800 ?
N24 H24B 0.8800 ?
N31 C31 1.386(3) ?
N31 H31 0.8800 ?
N32 C31 1.337(3) ?
N32 C32 1.346(3) ?
N33 C34 1.336(3) ?
N33 C31 1.339(3) ?
N34 C38 1.373(3) ?
N34 H34A 0.8800 ?
N34 H34B 0.8800 ?
C12 C13 1.378(4) ?
C12 C56 1.499(3) ?
C13 C14 1.378(4) ?
C13 H13 0.9500 ?
C14 H14 0.9500 ?
C15 C16 1.394(4) ?
C15 C20 1.395(3) ?
C16 C17 1.379(3) ?
C16 H16 0.9500 ?
C17 C18 1.405(4) ?
C17 H17 0.9500 ?
C18 C19 1.401(4) ?
C19 C20 1.372(3) ?
C19 H19 0.9500 ?
C20 H20 0.9500 ?
C22 C23 1.382(4) ?
C22 C57 1.500(3) ?
C23 C24 1.379(3) ?
C23 H23 0.9500 ?
C24 H24 0.9500 ?
C25 C30 1.387(4) ?
C25 C26 1.398(3) ?
C26 C27 1.378(3) ?
C26 H26 0.9500 ?
C27 C28 1.403(4) ?
C27 H27 0.9500 ?
C28 C29 1.407(4) ?
C29 C30 1.386(3) ?
C29 H29 0.9500 ?
C30 H30 0.9500 ?
C32 C33 1.384(4) ?
C32 C58 1.495(4) ?
C33 C34 1.370(4) ?
C33 H33 0.9500 ?
C34 H34 0.9500 ?
C35 C36 1.393(4) ?
C35 C40 1.394(3) ?
C36 C37 1.378(3) ?
C36 H36 0.9500 ?
C37 C38 1.403(3) ?
C37 H37 0.9500 ?
C38 C39 1.404(4) ?
C39 C40 1.372(3) ?
C39 H39 0.9500 ?
C40 H40 0.9500 ?
C56 H56A 0.9800 ?
C56 H56B 0.9800 ?
C56 H56C 0.9800 ?
C57 H57A 0.9800 ?
C57 H57B 0.9800 ?
C57 H57C 0.9800 ?
C58 H58A 0.9800 ?
C58 H58B 0.9800 ?
C58 H58C 0.9800 ?
O41 C41 1.433(3) ?
O41 C44 1.433(4) ?
O42 C48 1.422(4) ?
O42 C45 1.430(4) ?
O43 C52 1.419(3) ?
O43 C49 1.429(4) ?
C41 C42 1.515(4) ?
C41 H41A 0.9900 ?
C41 H41B 0.9900 ?
C42 C43 1.532(4) ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
C43 C44 1.520(4) ?
C43 H43A 0.9900 ?
C43 H43B 0.9900 ?
C44 H44A 0.9900 ?
C44 H44B 0.9900 ?
C45 C46 1.511(5) ?
C45 H45A 0.9900 ?
C45 H45B 0.9900 ?
C46 C47 1.518(4) ?
C46 H46A 0.9900 ?
C46 H46B 0.9900 ?
C47 C48 1.496(4) ?
C47 H47A 0.9900 ?
C47 H47B 0.9900 ?
C48 H48A 0.9900 ?
C48 H48B 0.9900 ?
C49 C50 1.521(4) ?
C49 H49A 0.9900 ?
C49 H49B 0.9900 ?
C50 C51 1.522(4) ?
C50 H50A 0.9900 ?
C50 H50B 0.9900 ?
C51 C52 1.504(4) ?
C51 H51A 0.9900 ?
C51 H51B 0.9900 ?
C52 H52A 0.9900 ?
C52 H52B 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N14 H14B O32 . 0.88 2.11 2.968(3) 166
N14 H14A O41 . 0.88 2.40 3.051(3) 131
N24 H24A O42 . 0.88 2.29 2.998(3) 137
N34 H34B O43 . 0.88 2.30 2.983(3) 134
N11 H11 N23 1_455 0.88 2.04 2.913(3) 169
N21 H21 N13 1_655 0.88 2.00 2.873(3) 172
N24 H24B O21 2_646 0.88 2.17 2.999(3) 158
N31 H31 N33 3_777 0.88 2.02 2.893(3) 174
N34 H34A O11 1_565 0.88 2.15 3.009(3) 167

_cod_database_fobs_code 1543127
