#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011823.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_2011823
loop_
_publ_author_name
'Chantrapromma, Suchada'
'Razak, Ibrahim Abdul'
'Fun, Hoong-Kun'
'Karalai, Chatchanok'
'Zhang, Hao'
'Xie, Fu-Xin'
'Tian, Yu-Peng'
'Ma, Wen'
'Zhang, Yin-Han'
'Ni, Shi-Sheng'
_publ_section_title
;
 Bis[2,2'-ethylenedioxydibenzaldehyde bis(thiocarbohydrazide)]
 tris(pyridine) solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              289
_journal_page_last               290
_journal_paper_doi               10.1107/S0108270100017972
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C34 H32 N8 O4 S2, 3C5 H5 N'
_chemical_formula_sum            'C49 H47 N11 O4 S2'
_chemical_formula_weight         918.10
_chemical_name_systematic
;
Bis[2,2'-ethylenedioxydibenzaldehyde bis(thiocarbohydrazide)] tripyridine
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 117.1680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1752(2)
_cell_length_b                   22.20290(10)
_cell_length_c                   19.8479(4)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      2.77
_cell_volume                     4773.42(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30445
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .168
_exptl_absorpt_correction_T_max  .955
_exptl_absorpt_correction_T_min  .941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .28
_refine_diff_density_max         .46
_refine_diff_density_min         -.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10907
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .135
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0460P)²+2.8579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .166
_reflns_number_gt                5918
_reflns_number_total             10907
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1435.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011823
_cod_database_fobs_code          2011823
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_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .04919(7) .67961(4) .17047(4) .0621(2) Uani d . 1 . . S
S2 .38483(9) .58139(4) .14943(5) .0730(3) Uani d . 1 . . S
O1 -.0180(2) .43136(10) .36967(13) .0728(6) Uani d . 1 . . O
O2 .01687(18) .39170(10) .24825(12) .0658(6) Uani d . 1 . . O
O3 .7069(3) .70860(14) .52167(18) .1176(11) Uani d D 1 . . O
O4A .5806(7) .7983(6) .4807(5) .097(3) Uani d PD .44 A 1 O
O4B .5355(6) .8100(5) .4816(3) .097(3) Uani d PD .56 A 2 O
N1 .0782(2) .60680(11) .28071(13) .0532(6) Uani d . 1 . . N
H1A .0177 .5870 .2465 .064 Uiso calc R 1 . . H
N2 .1309(2) .58616(11) .35436(13) .0533(6) Uani d . 1 . . N
N3 .2141(2) .68502(10) .31799(13) .0519(6) Uani d . 1 . . N
H3A .2409 .6722 .3637 .062 Uiso calc R 1 . . H
N4 .2681(2) .73424(11) .30285(13) .0505(6) Uani d . 1 A . N
N5 .2240(2) .50083(11) .19091(13) .0509(6) Uani d . 1 . . N
N6 .3069(2) .53812(11) .24661(13) .0527(6) Uani d . 1 . . N
H6A .3119 .5375 .2913 .063 Uiso calc R 1 . . H
N7 .4556(2) .60969(11) .29171(13) .0567(6) Uani d . 1 . . N
H7A .4979 .6382 .2855 .068 Uiso calc R 1 . . H
N8 .4655(2) .59938(11) .36251(13) .0520(6) Uani d . 1 . . N
C1 .1186(2) .65706(13) .26042(15) .0460(6) Uani d . 1 . . C
C2 .0815(3) .53824(14) .36357(17) .0548(7) Uani d . 1 . . C
H2B .0166 .5212 .3213 .066 Uiso calc R 1 . . H
C3 .1212(3) .50868(14) .43656(17) .0547(7) Uani d . 1 . . C
C4 .2079(3) .53332(17) .50498(19) .0728(9) Uani d . 1 . . C
H4B .2430 .5706 .5053 .087 Uiso calc R 1 . . H
C5 .2419(4) .5028(2) .5721(2) .0859(11) Uani d . 1 . . C
H5B .2988 .5198 .6175 .103 Uiso calc R 1 . . H
C6 .1917(4) .4473(2) .5720(2) .0848(11) Uani d . 1 . . C
H6B .2160 .4266 .6174 .102 Uiso calc R 1 . . H
C7 .1059(3) .42210(17) .5054(2) .0775(10) Uani d . 1 . . C
H7B .0717 .3847 .5058 .093 Uiso calc R 1 . . H
C8 .0706(3) .45245(15) .43812(18) .0593(8) Uani d . 1 . . C
C9 -.0163(3) .36919(15) .3533(2) .0730(10) Uani d . 1 . . C
H9A -.0662 .3466 .3710 .088 Uiso calc R 1 . . H
H9B .0676 .3539 .3787 .088 Uiso calc R 1 . . H
C10 -.0664(3) .36210(15) .27001(19) .0682(9) Uani d . 1 . . C
H10A -.0729 .3197 .2567 .082 Uiso calc R 1 . . H
H10B -.1478 .3801 .2442 .082 Uiso calc R 1 . . H
C11 -.0108(3) .39220(13) .17310(17) .0533(7) Uani d . 1 . . C
C12 -.1066(3) .35894(14) .1176(2) .0648(9) Uani d . 1 . . C
H12A -.1571 .3352 .1305 .078 Uiso calc R 1 . . H
C13 -.1262(3) .36126(16) .0441(2) .0763(10) Uani d . 1 . . C
H13A -.1911 .3395 .0073 .092 Uiso calc R 1 . . H
C14 -.0522(3) .39498(17) .0234(2) .0768(10) Uani d . 1 . . C
H14A -.0648 .3950 -.0265 .092 Uiso calc R 1 . . H
C15 .0419(3) .42911(15) .07811(17) .0640(8) Uani d . 1 . . C
H15A .0920 .4525 .0644 .077 Uiso calc R 1 . . H
C16 .0625(2) .42887(12) .15315(16) .0487(7) Uani d . 1 . . C
C17 .1554(2) .46877(12) .20940(16) .0481(7) Uani d . 1 . . C
H17A .1640 .4706 .2584 .058 Uiso calc R 1 . . H
C18 .3800(3) .57547(13) .23124(16) .0500(7) Uani d . 1 . . C
C19 .5452(3) .63225(14) .41509(16) .0563(8) Uani d . 1 . . C
H19A .5875 .6613 .4023 .068 Uiso calc R 1 . . H
C20 .5720(3) .62590(17) .49349(18) .0644(9) Uani d . 1 . . C
C21 .5175(4) .5820(2) .5174(2) .1002(11) Uani d . 1 . . C
H21A .4610 .5559 .4819 .120 Uiso calc R 1 . . H
C22 .5449(4) .5756(2) .5937(3) .1068(15) Uani d . 1 . . C
H22A .5082 .5453 .6089 .128 Uiso calc R 1 A . H
C23 .6269(4) .6150(3) .6454(2) .1002(11) Uani d . 1 . . C
H23A .6449 .6115 .6961 .120 Uiso calc R 1 . . H
C24 .6819(3) .6585(2) .6244(2) .1011(11) Uani d . 1 . . C
H24A .7385 .6840 .6609 .121 Uiso calc R 1 A . H
C25 .6549(3) .6660(2) .5481(2) .1011(11) Uani d D 1 . . C
C26A .7342(9) .7540(3) .5787(4) .092(2) Uani d PD .44 A 1 C
H26A .8189 .7523 .6181 .110 Uiso calc PR .44 A 1 H
H26B .6779 .7532 .6009 .110 Uiso calc PR .44 A 1 H
C27A .7115(8) .8045(5) .5273(5) .092(2) Uani d PD .44 A 1 C
H27A .7323 .8426 .5541 .110 Uiso calc PR .44 A 1 H
H27B .7567 .8004 .4980 .110 Uiso calc PR .44 A 1 H
C26B .7447(7) .7705(3) .5477(5) .0931(18) Uani d PD .56 A 2 C
H26C .8150 .7690 .5976 .112 Uiso calc PR .56 A 2 H
H26D .7720 .7895 .5139 .112 Uiso calc PR .56 A 2 H
C27B .6494(6) .8085(3) .5517(4) .0931(18) Uani d PD .56 A 2 C
H27C .6320 .7937 .5918 .112 Uiso calc PR .56 A 2 H
H27D .6809 .8492 .5648 .112 Uiso calc PR .56 A 2 H
C28 .5314(3) .83009(15) .41413(19) .0717(9) Uani d D 1 . . C
C29 .5997(4) .87649(18) .4058(3) .0921(13) Uani d . 1 A . C
H29A .6679 .8913 .4480 .111 Uiso calc R 1 . . H
C30 .5680(4) .90064(19) .3365(3) .0947(14) Uani d . 1 . . C
H30A .6148 .9318 .3316 .114 Uiso calc R 1 A . H
C31 .4671(4) .87926(19) .2734(3) .0898(12) Uani d . 1 A . C
H31A .4457 .8959 .2260 .108 Uiso calc R 1 . . H
C32 .3980(3) .83291(15) .28104(19) .0663(9) Uani d . 1 . . C
H32A .3293 .8188 .2385 .080 Uiso calc R 1 A . H
C33 .4291(3) .80737(13) .35059(17) .0506(7) Uani d . 1 A . C
C34 .3612(3) .75629(13) .35959(16) .0514(7) Uani d . 1 . . C
H34A .3863 .7396 .4074 .062 Uiso calc R 1 A . H
N9 .8541(2) .54179(12) .16849(15) .0652(7) Uani d . 1 . . N
C35 .7659(4) .51624(18) .1801(2) .0834(11) Uani d . 1 . . C
H35A .7690 .5199 .2276 .100 Uiso calc R 1 . . H
C36 .6686(4) .4840(2) .1242(3) .1008(14) Uani d . 1 . . C
H36A .6072 .4671 .1337 .121 Uiso calc R 1 . . H
C37 .6665(4) .4781(2) .0549(3) .0974(14) Uani d . 1 . . C
H37A .6037 .4562 .0167 .117 Uiso calc R 1 . . H
C38 .7556(4) .50391(16) .0422(2) .0792(11) Uani d . 1 . . C
H38A .7553 .5005 -.0046 .095 Uiso calc R 1 . . H
C39 .8458(3) .53512(15) .0999(2) .0680(9) Uani d . 1 . . C
H39A .9064 .5532 .0905 .082 Uiso calc R 1 . . H
N10 .2669(3) .69707(14) .48367(16) .0742(8) Uani d . 1 . . N
C40 .3624(4) .71843(18) .5426(2) .0803(11) Uani d . 1 . . C
H40A .4392 .7155 .5435 .096 Uiso calc R 1 . . H
C41 .3565(4) .74533(19) .6041(2) .0882(12) Uani d . 1 . . C
H41A .4278 .7598 .6445 .106 Uiso calc R 1 . . H
C42 .2473(5) .7501(2) .6045(2) .0892(12) Uani d . 1 . . C
H42A .2407 .7681 .6448 .107 Uiso calc R 1 . . H
C43 .1442(4) .72752(18) .5428(3) .0891(12) Uani d . 1 . . C
H43A .0666 .7300 .5409 .107 Uiso calc R 1 . . H
C44 .1583(4) .70119(17) .4842(2) .0802(10) Uani d . 1 . . C
H44A .0889 .6857 .4433 .096 Uiso calc R 1 . . H
N11 .6473(2) .69264(13) .28693(16) .0697(8) Uani d . 1 . . N
C45 .7047(4) .74042(18) .3280(2) .0863(12) Uani d . 1 . . C
H45A .6680 .7609 .3534 .104 Uiso calc R 1 . . H
C46 .8160(4) .76124(19) .3349(2) .0896(12) Uani d . 1 . . C
H46A .8537 .7949 .3644 .108 Uiso calc R 1 . . H
C47 .8693(3) .7315(2) .2978(2) .0830(11) Uani d . 1 . . C
H47A .9449 .7441 .3018 .100 Uiso calc R 1 . . H
C48 .8110(3) .68309(18) .2547(2) .0727(10) Uani d . 1 . . C
H48A .8452 .6624 .2281 .087 Uiso calc R 1 . . H
C49 .7014(3) .66525(16) .25110(18) .0651(9) Uani d . 1 . . C
H49A .6625 .6318 .2216 .078 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .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
C8 O1 C9 118.1(3) ?
C11 O2 C10 118.5(2) ?
C25 O3 C26A 99.5(5) ?
C25 O3 C26B 129.7(5) ?
C26A O3 C26B 30.9(4) ?
C28 O4A C27A 116.1(7) ?
C28 O4B C27B 122.0(6) ?
C1 N1 N2 122.2(2) ?
C1 N1 H1A 118.9 ?
N2 N1 H1A 118.9 ?
C2 N2 N1 114.0(2) ?
C1 N3 N4 119.5(2) ?
C1 N3 H3A 120.3 ?
N4 N3 H3A 120.3 ?
C34 N4 N3 115.6(2) ?
C17 N5 N6 116.1(2) ?
C18 N6 N5 120.2(2) ?
C18 N6 H6A 119.9 ?
N5 N6 H6A 119.9 ?
C18 N7 N8 121.1(2) ?
C18 N7 H7A 119.4 ?
N8 N7 H7A 119.4 ?
C19 N8 N7 114.8(2) ?
N1 C1 N3 114.6(2) yes
N1 C1 S1 119.5(2) yes
N3 C1 S1 125.9(2) yes
N2 C2 C3 123.6(3) ?
N2 C2 H2B 118.2 ?
C3 C2 H2B 118.2 ?
C4 C3 C8 118.3(3) ?
C4 C3 C2 123.4(3) ?
C8 C3 C2 118.3(3) ?
C5 C4 C3 120.5(4) ?
C5 C4 H4B 119.8 ?
C3 C4 H4B 119.8 ?
C6 C5 C4 120.2(4) ?
C6 C5 H5B 119.9 ?
C4 C5 H5B 119.9 ?
C7 C6 C5 120.5(3) ?
C7 C6 H6B 119.8 ?
C5 C6 H6B 119.8 ?
C6 C7 C8 119.8(4) ?
C6 C7 H7B 120.1 ?
C8 C7 H7B 120.1 ?
O1 C8 C7 123.2(3) ?
O1 C8 C3 115.9(3) ?
C7 C8 C3 120.8(3) ?
O1 C9 C10 108.4(3) ?
O1 C9 H9A 110.0 ?
C10 C9 H9A 110.0 ?
O1 C9 H9B 110.0 ?
C10 C9 H9B 110.0 ?
H9A C9 H9B 108.4 ?
O2 C10 C9 107.4(3) ?
O2 C10 H10A 110.2 ?
C9 C10 H10A 110.2 ?
O2 C10 H10B 110.2 ?
C9 C10 H10B 110.2 ?
H10A C10 H10B 108.5 ?
O2 C11 C16 116.3(2) ?
O2 C11 C12 123.8(3) ?
C16 C11 C12 119.9(3) ?
C13 C12 C11 119.9(3) ?
C13 C12 H12A 120.1 ?
C11 C12 H12A 120.1 ?
C12 C13 C14 121.5(3) ?
C12 C13 H13A 119.3 ?
C14 C13 H13A 119.3 ?
C13 C14 C15 119.0(3) ?
C13 C14 H14A 120.5 ?
C15 C14 H14A 120.5 ?
C14 C15 C16 121.0(3) ?
C14 C15 H15A 119.5 ?
C16 C15 H15A 119.5 ?
C11 C16 C15 118.7(3) ?
C11 C16 C17 120.5(3) ?
C15 C16 C17 120.7(3) ?
N5 C17 C16 119.8(3) ?
N5 C17 H17A 120.1 ?
C16 C17 H17A 120.1 ?
N6 C18 N7 113.2(2) yes
N6 C18 S2 126.3(2) yes
N7 C18 S2 120.5(2) yes
N8 C19 C20 122.5(3) ?
N8 C19 H19A 118.8 ?
C20 C19 H19A 118.8 ?
C21 C20 C25 118.0(3) ?
C21 C20 C19 122.2(3) ?
C25 C20 C19 119.8(3) ?
C20 C21 C22 122.0(5) ?
C20 C21 H21A 119.0 ?
C22 C21 H21A 119.0 ?
C23 C22 C21 118.4(5) ?
C23 C22 H22A 120.8 ?
C21 C22 H22A 120.8 ?
C24 C23 C22 121.5(4) ?
C24 C23 H23A 119.2 ?
C22 C23 H23A 119.2 ?
C23 C24 C25 120.9(4) ?
C23 C24 H24A 119.6 ?
C25 C24 H24A 119.6 ?
O3 C25 C24 124.9(4) ?
O3 C25 C20 115.8(3) ?
C24 C25 C20 119.2(4) ?
O3 C26A C27A 95.0(7) ?
O3 C26A H26A 112.7 ?
C27A C26A H26A 112.7 ?
O3 C26A H26B 112.7 ?
C27A C26A H26B 112.7 ?
H26A C26A H26B 110.2 ?
O4A C27A C26A 100.2(6) ?
O4A C27A H27A 111.7 ?
C26A C27A H27A 111.7 ?
O4A C27A H27B 111.7 ?
C26A C27A H27B 111.7 ?
H27A C27A H27B 109.5 ?
C27B C26B O3 115.4(6) ?
C27B C26B H26C 108.4 ?
O3 C26B H26C 108.4 ?
C27B C26B H26D 108.4 ?
O3 C26B H26D 108.4 ?
H26C C26B H26D 107.5 ?
O4B C27B C26B 113.3(7) ?
O4B C27B H27C 108.9 ?
C26B C27B H27C 108.9 ?
O4B C27B H27D 108.9 ?
C26B C27B H27D 108.9 ?
H27C C27B H27D 107.7 ?
O4A C28 C29 118.5(6) ?
O4A C28 O4B 25.8(7) ?
C29 C28 O4B 126.5(5) ?
O4A C28 C33 120.0(6) ?
C29 C28 C33 119.9(3) ?
O4B C28 C33 112.2(4) ?
C30 C29 C28 120.5(4) ?
C30 C29 H29A 119.7 ?
C28 C29 H29A 119.7 ?
C29 C30 C31 120.5(4) ?
C29 C30 H30A 119.7 ?
C31 C30 H30A 119.7 ?
C30 C31 C32 119.5(4) ?
C30 C31 H31A 120.2 ?
C32 C31 H31A 120.2 ?
C33 C32 C31 121.0(3) ?
C33 C32 H32A 119.5 ?
C31 C32 H32A 119.5 ?
C32 C33 C28 118.6(3) ?
C32 C33 C34 122.0(3) ?
C28 C33 C34 119.3(3) ?
N4 C34 C33 120.9(3) ?
N4 C34 H34A 119.5 ?
C33 C34 H34A 119.5 ?
C35 N9 C39 116.3(3) ?
N9 C35 C36 122.8(4) ?
N9 C35 H35A 118.6 ?
C36 C35 H35A 118.6 ?
C37 C36 C35 117.9(4) ?
C37 C36 H36A 121.0 ?
C35 C36 H36A 121.0 ?
C38 C37 C36 119.9(4) ?
C38 C37 H37A 120.1 ?
C36 C37 H37A 120.1 ?
C37 C38 C39 117.9(4) ?
C37 C38 H38A 121.0 ?
C39 C38 H38A 121.0 ?
N9 C39 C38 125.1(4) ?
N9 C39 H39A 117.5 ?
C38 C39 H39A 117.5 ?
C40 N10 C44 116.8(3) ?
N10 C40 C41 124.1(4) ?
N10 C40 H40A 117.9 ?
C41 C40 H40A 117.9 ?
C42 C41 C40 119.3(4) ?
C42 C41 H41A 120.3 ?
C40 C41 H41A 120.3 ?
C41 C42 C43 117.8(4) ?
C41 C42 H42A 121.1 ?
C43 C42 H42A 121.1 ?
C44 C43 C42 119.1(4) ?
C44 C43 H43A 120.5 ?
C42 C43 H43A 120.5 ?
N10 C44 C43 122.8(4) ?
N10 C44 H44A 118.6 ?
C43 C44 H44A 118.6 ?
C49 N11 C45 116.6(3) ?
N11 C45 C46 123.2(3) ?
N11 C45 H45A 118.4 ?
C46 C45 H45A 118.4 ?
C47 C46 C45 118.4(4) ?
C47 C46 H46A 120.8 ?
C45 C46 H46A 120.8 ?
C48 C47 C46 119.1(3) ?
C48 C47 H47A 120.5 ?
C46 C47 H47A 120.5 ?
C47 C48 C49 118.9(3) ?
C47 C48 H48A 120.6 ?
C49 C48 H48A 120.6 ?
N11 C49 C48 123.8(3) ?
N11 C49 H49A 118.1 ?
C48 C49 H49A 118.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.666(3) yes
S2 C18 . 1.657(3) yes
O1 C8 . 1.375(4) ?
O1 C9 . 1.420(4) ?
O2 C11 . 1.371(3) ?
O2 C10 . 1.430(3) ?
O3 C25 . 1.370(4) ?
O3 C26A . 1.437(5) ?
O3 C26B . 1.467(4) ?
O4A C28 . 1.371(5) ?
O4A C27A . 1.438(5) ?
O4B C28 . 1.390(5) ?
O4B C27B . 1.448(4) ?
N1 C1 . 1.352(3) ?
N1 N2 . 1.379(3) ?
N1 H1A . .8600 ?
N2 C2 . 1.276(4) ?
N3 C1 . 1.353(3) ?
N3 N4 . 1.377(3) ?
N3 H3A . .8600 ?
N4 C34 . 1.276(3) ?
N5 C17 . 1.273(3) ?
N5 N6 . 1.381(3) ?
N6 C18 . 1.350(3) ?
N6 H6A . .8600 ?
N7 C18 . 1.362(3) ?
N7 N8 . 1.374(3) ?
N7 H7A . .8600 ?
N8 C19 . 1.280(3) ?
C2 C3 . 1.457(4) ?
C2 H2B . .9300 ?
C3 C4 . 1.396(4) ?
C3 C8 . 1.399(4) ?
C4 C5 . 1.378(5) ?
C4 H4B . .9300 ?
C5 C6 . 1.376(5) ?
C5 H5B . .9300 ?
C6 C7 . 1.375(5) ?
C6 H6B . .9300 ?
C7 C8 . 1.378(4) ?
C7 H7B . .9300 ?
C9 C10 . 1.486(5) ?
C9 H9A . .9700 ?
C9 H9B . .9700 ?
C10 H10A . .9700 ?
C10 H10B . .9700 ?
C11 C16 . 1.393(4) ?
C11 C12 . 1.396(4) ?
C12 C13 . 1.368(5) ?
C12 H12A . .9300 ?
C13 C14 . 1.370(5) ?
C13 H13A . .9300 ?
C14 C15 . 1.390(4) ?
C14 H14A . .9300 ?
C15 C16 . 1.393(4) ?
C15 H15A . .9300 ?
C16 C17 . 1.468(4) ?
C17 H17A . .9300 ?
C19 C20 . 1.444(4) ?
C19 H19A . .9300 ?
C20 C21 . 1.379(6) ?
C20 C25 . 1.409(5) ?
C21 C22 . 1.401(5) ?
C21 H21A . .9300 ?
C22 C23 . 1.370(6) ?
C22 H22A . .9300 ?
C23 C24 . 1.346(6) ?
C23 H23A . .9300 ?
C24 C25 . 1.406(5) ?
C24 H24A . .9300 ?
C26A C27A . 1.453(5) ?
C26A H26A . .9700 ?
C26A H26B . .9700 ?
C27A H27A . .9700 ?
C27A H27B . .9700 ?
C26B C27B . 1.466(5) ?
C26B H26C . .9700 ?
C26B H26D . .9700 ?
C27B H27C . .9700 ?
C27B H27D . .9700 ?
C28 C29 . 1.380(5) ?
C28 C33 . 1.401(4) ?
C29 C30 . 1.359(6) ?
C29 H29A . .9300 ?
C30 C31 . 1.377(6) ?
C30 H30A . .9300 ?
C31 C32 . 1.381(5) ?
C31 H31A . .9300 ?
C32 C33 . 1.376(4) ?
C32 H32A . .9300 ?
C33 C34 . 1.461(4) ?
C34 H34A . .9300 ?
N9 C35 . 1.324(4) ?
N9 C39 . 1.327(4) ?
C35 C36 . 1.395(5) ?
C35 H35A . .9300 ?
C36 C37 . 1.370(6) ?
C36 H36A . .9300 ?
C37 C38 . 1.349(6) ?
C37 H37A . .9300 ?
C38 C39 . 1.360(5) ?
C38 H38A . .9300 ?
C39 H39A . .9300 ?
N10 C40 . 1.305(4) ?
N10 C44 . 1.330(4) ?
C40 C41 . 1.390(5) ?
C40 H40A . .9300 ?
C41 C42 . 1.338(5) ?
C41 H41A . .9300 ?
C42 C43 . 1.387(6) ?
C42 H42A . .9300 ?
C43 C44 . 1.382(5) ?
C43 H43A . .9300 ?
C44 H44A . .9300 ?
N11 C49 . 1.318(4) ?
N11 C45 . 1.326(4) ?
C45 C46 . 1.379(5) ?
C45 H45A . .9300 ?
C46 C47 . 1.356(5) ?
C46 H46A . .9300 ?
C47 C48 . 1.354(5) ?
C47 H47A . .9300 ?
C48 C49 . 1.362(4) ?
C48 H48A . .9300 ?
C49 H49A . .9300 ?
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
_geom_hbond_publ_flag
N1 H1A N9 1_455 .86 2.1346 2.990(4) 173 yes
N3 H3A N10 1_555 .86 2.3209 3.061(4) 144 yes
N7 H7A N11 1_555 .86 2.1733 3.008(4) 164 yes
C40 H40A Cg1 1_555 .93 2.757 3.453(5) 132 yes
C45 H45A Cg2 1_555 .93 2.868 3.673(5) 146 yes
C13 H13A Cg3 2_545 .93 2.752 3.522(4) 141 yes
C36 H36A Cg2 2_645 .93 2.942 3.746(5) 146 yes
C46 H46A Cg4 2_655 .93 2.941 3.769(5) 149 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C2 179.9(3) ?
C1 N3 N4 C34 -176.8(2) ?
C17 N5 N6 C18 -177.4(3) ?
C18 N7 N8 C19 175.9(3) ?
N2 N1 C1 N3 .1(4) ?
N2 N1 C1 S1 -179.3(2) ?
N4 N3 C1 N1 175.5(2) ?
N4 N3 C1 S1 -5.2(4) ?
N1 N2 C2 C3 -179.4(3) ?
N2 C2 C3 C4 7.3(5) ?
N2 C2 C3 C8 -172.1(3) ?
C8 C3 C4 C5 -.2(5) ?
C2 C3 C4 C5 -179.7(3) ?
C3 C4 C5 C6 .9(6) ?
C4 C5 C6 C7 -1.1(6) ?
C5 C6 C7 C8 .6(6) ?
C9 O1 C8 C7 -42.7(4) ?
C9 O1 C8 C3 139.6(3) ?
C6 C7 C8 O1 -177.5(3) ?
C6 C7 C8 C3 .1(5) ?
C4 C3 C8 O1 177.5(3) ?
C2 C3 C8 O1 -3.1(4) ?
C4 C3 C8 C7 -.3(5) ?
C2 C3 C8 C7 179.2(3) ?
C8 O1 C9 C10 -150.0(3) ?
C11 O2 C10 C9 -179.0(3) ?
O1 C9 C10 O2 64.8(4) yes
C10 O2 C11 C16 170.8(3) ?
C10 O2 C11 C12 -8.7(4) ?
O2 C11 C12 C13 -178.8(3) ?
C16 C11 C12 C13 1.7(5) ?
C11 C12 C13 C14 1.0(5) ?
C12 C13 C14 C15 -2.2(6) ?
C13 C14 C15 C16 .7(5) ?
O2 C11 C16 C15 177.3(3) ?
C12 C11 C16 C15 -3.2(4) ?
O2 C11 C16 C17 -5.8(4) ?
C12 C11 C16 C17 173.7(3) ?
C14 C15 C16 C11 2.0(5) ?
C14 C15 C16 C17 -174.9(3) ?
N6 N5 C17 C16 178.6(2) ?
C11 C16 C17 N5 178.1(3) ?
C15 C16 C17 N5 -5.1(4) ?
N5 N6 C18 N7 179.4(2) ?
N5 N6 C18 S2 -1.4(4) ?
N8 N7 C18 N6 8.6(4) ?
N8 N7 C18 S2 -170.6(2) ?
N7 N8 C19 C20 -177.3(3) ?
N8 C19 C20 C21 3.1(5) ?
N8 C19 C20 C25 -175.9(3) ?
C25 C20 C21 C22 -1.7(6) ?
C19 C20 C21 C22 179.2(3) ?
C20 C21 C22 C23 1.1(6) ?
C21 C22 C23 C24 -.9(7) ?
C22 C23 C24 C25 1.4(7) ?
C26A O3 C25 C24 -27.6(6) ?
C26B O3 C25 C24 -35.0(7) ?
C26A O3 C25 C20 154.9(5) ?
C26B O3 C25 C20 147.4(5) ?
C23 C24 C25 O3 -179.5(4) ?
C23 C24 C25 C20 -2.0(6) ?
C21 C20 C25 O3 179.8(3) ?
C19 C20 C25 O3 -1.1(5) ?
C21 C20 C25 C24 2.1(5) ?
C19 C20 C25 C24 -178.8(3) ?
C25 O3 C26A C27A -145.9(6) ?
C26B O3 C26A C27A 22.8(8) ?
C28 O4A C27A C26A -165.0(10) ?
O3 C26A C27A O4A 67.3(11) ?
C25 O3 C26B C27B -53.6(10) ?
C26A O3 C26B C27B -68.0(10) ?
C28 O4B C27B C26B -59.4(13) ?
O3 C26B C27B O4B -53.3(12) ?
C27A O4A C28 C29 -17.0(15) ?
C27A O4A C28 O4B -133(3) ?
C27A O4A C28 C33 148.4(10) ?
C27B O4B C28 O4A 43.9(15) ?
C27B O4B C28 C29 -36.4(12) ?
C27B O4B C28 C33 157.2(7) ?
O4A C28 C29 C30 165.8(8) ?
O4B C28 C29 C30 -165.0(6) ?
C33 C28 C29 C30 .4(6) ?
C28 C29 C30 C31 .1(6) ?
C29 C30 C31 C32 .0(6) ?
C30 C31 C32 C33 -.7(6) ?
C31 C32 C33 C28 1.2(5) ?
C31 C32 C33 C34 -176.8(3) ?
O4A C28 C33 C32 -166.2(7) ?
C29 C28 C33 C32 -1.1(5) ?
O4B C28 C33 C32 166.3(5) ?
O4A C28 C33 C34 11.8(8) ?
C29 C28 C33 C34 177.0(3) ?
O4B C28 C33 C34 -15.6(6) ?
N3 N4 C34 C33 178.0(2) ?
C32 C33 C34 N4 -1.5(4) ?
C28 C33 C34 N4 -179.6(3) ?
C39 N9 C35 C36 -.2(5) ?
N9 C35 C36 C37 1.1(6) ?
C35 C36 C37 C38 -1.2(7) ?
C36 C37 C38 C39 .3(6) ?
C35 N9 C39 C38 -.8(5) ?
C37 C38 C39 N9 .7(5) ?
C44 N10 C40 C41 -.8(6) ?
N10 C40 C41 C42 .1(6) ?
C40 C41 C42 C43 .2(6) ?
C41 C42 C43 C44 .1(6) ?
C40 N10 C44 C43 1.1(5) ?
C42 C43 C44 N10 -.8(6) ?
C49 N11 C45 C46 -.8(6) ?
N11 C45 C46 C47 .2(7) ?
C45 C46 C47 C48 .7(6) ?
C46 C47 C48 C49 -1.0(6) ?
C45 N11 C49 C48 .5(5) ?
C47 C48 C49 N11 .4(5) ?
