#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/07/2010728.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_2010728
loop_
_publ_author_name
'Cabaleiro, Santiago'
'Castro, Jesús'
'Romero, Jaime'
'García-Vázquez, José A.'
'Sousa, Antonio'
_publ_section_title
(2,2'-Bipyridine-κ²N)bis[N-(2-pyridyl-κN)-p-toluenesulfonamido-κN]zinc(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              293
_journal_page_last               295
_journal_paper_doi               10.1107/S010827019901536X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (C12 H11 N2 O2 S)2 (C10 H8 N2 )]'
_chemical_formula_moiety         'C34 H30 N6 O4 S2 Zn'
_chemical_formula_sum            'C34 H30 N6 O4 S2 Zn'
_chemical_formula_weight         716.13
_chemical_name_systematic
;
 2,2'-bipyridine  bis{[(4-methylphenyl)
sulfonyl]-2-pyridyl-amide}zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.114(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8157(7)
_cell_length_b                   21.6466(6)
_cell_length_c                   14.354(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.2
_cell_measurement_theta_min      19.1
_cell_volume                     3347.2(5)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4-Express  (Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       ω-θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0386
_diffrn_reflns_av_sigmaI/netI    .0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7357
_diffrn_reflns_theta_full        75.93
_diffrn_reflns_theta_max         75.93
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  .679
_exptl_absorpt_correction_T_min  .610
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 (North et al., 1968) and PLATON (Spek, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .483
_refine_diff_density_min         -.380
_refine_ls_extinction_coef       .00124(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .0946
_refine_ls_R_factor_gt           .0443
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0693P)²+0.9056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1365
_reflns_number_gt                4479
_reflns_number_total             6986
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1373.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.9056P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.9056P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3347.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010728
_cod_database_fobs_code          2010728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn .86020(4) .63768(2) .31084(3) .04617(14) Uani d . 1 . . Zn
S1 1.06592(8) .77267(4) .21262(6) .0564(2) Uani d . 1 . . S
O11 1.1379(3) .82034(12) .2620(2) .0786(8) Uani d . 1 . . O
O12 .9607(2) .79283(14) .15122(19) .0785(8) Uani d . 1 . . O
S2 1.01866(8) .48652(4) .28286(7) .0576(2) Uani d . 1 . . S
O21 1.0251(3) .47998(15) .38255(19) .0855(9) Uani d . 1 . . O
O22 .9826(3) .43263(11) .2285(2) .0865(9) Uani d . 1 . . O
N11 1.0121(2) .65668(11) .39838(17) .0440(6) Uani d . 1 . . N
N12 1.0152(2) .72193(12) .27819(17) .0487(6) Uani d . 1 . . N
C11 1.0559(4) .63081(17) .4793(2) .0588(9) Uani d . 1 . . C
H11 1.0101 .5995 .5042 .071 Uiso calc R 1 . . H
C12 1.1649(4) .6485(2) .5266(3) .0701(11) Uani d . 1 . . C
H12 1.1945 .6291 .5820 .084 Uiso calc R 1 . . H
C13 1.2305(4) .6964(2) .4896(3) .0673(10) Uani d . 1 . . C
H13 1.3043 .7102 .5210 .081 Uiso calc R 1 . . H
C14 1.1869(3) .72348(16) .4071(2) .0552(8) Uani d . 1 . . C
H14 1.2310 .7554 .3822 .066 Uiso calc R 1 . . H
C15 1.0759(3) .70291(14) .3606(2) .0427(7) Uani d . 1 . . C
C16 1.1673(3) .73517(18) .1400(2) .0586(9) Uani d . 1 . . C
C17 1.1277(4) .6833(2) .0908(3) .0766(12) Uani d . 1 . . C
H17 1.0496 .6669 .0978 .092 Uiso calc R 1 . . H
C18 1.2043(5) .6554(2) .0309(3) .0932(14) Uani d . 1 . . C
H18 1.1766 .6202 -.0019 .112 Uiso calc R 1 . . H
C19 1.3208(5) .6784(3) .0184(3) .0912(15) Uani d . 1 . . C
C110 1.3574(4) .7297(3) .0676(4) .0959(16) Uani d . 1 . . C
H110 1.4357 .7459 .0606 .115 Uiso calc R 1 . . H
C111 1.2830(4) .7591(2) .1280(3) .0806(12) Uani d . 1 . . C
H111 1.3109 .7945 .1600 .097 Uiso calc R 1 . . H
C112 1.4026(6) .6466(3) -.0470(4) .138(3) Uani d . 1 . . C
H11A 1.4496 .6769 -.0775 .207 Uiso calc R 1 . . H
H11B 1.3518 .6236 -.0932 .207 Uiso calc R 1 . . H
H11C 1.4583 .6189 -.0119 .207 Uiso calc R 1 . . H
N21 .8292(2) .61491(12) .16982(17) .0450(6) Uani d . 1 . . N
N22 .9325(3) .54432(12) .25828(18) .0504(6) Uani d . 1 . . N
C21 .7752(3) .63849(17) .0899(2) .0592(9) Uani d . 1 . . C
H21 .7359 .6766 .0916 .071 Uiso calc R 1 . . H
C22 .7759(4) .6088(2) .0066(3) .0776(12) Uani d . 1 . . C
H22 .7377 .6261 -.0480 .093 Uiso calc R 1 . . H
C23 .8348(4) .5523(2) .0052(3) .0874(14) Uani d . 1 . . C
H23 .8372 .5313 -.0511 .105 Uiso calc R 1 . . H
C24 .8896(4) .5271(2) .0856(3) .0716(11) Uani d . 1 . . C
H24 .9287 .4889 .0845 .086 Uiso calc R 1 . . H
C25 .8862(3) .55931(15) .1693(2) .0484(7) Uani d . 1 . . C
C26 1.1695(3) .50495(15) .2542(2) .0483(7) Uani d . 1 . . C
C27 1.2504(3) .45805(17) .2356(2) .0549(8) Uani d . 1 . . C
H27 1.2243 .4171 .2359 .066 Uiso calc R 1 . . H
C28 1.3692(3) .4721(2) .2169(2) .0641(10) Uani d . 1 . . C
H28 1.4228 .4402 .2042 .077 Uiso calc R 1 . . H
C29 1.4117(4) .5325(2) .2162(3) .0677(10) Uani d . 1 . . C
C210 1.3304(4) .5786(2) .2365(3) .0748(11) Uani d . 1 . . C
H210 1.3572 .6194 .2374 .090 Uiso calc R 1 . . H
C211 1.2103(4) .56568(17) .2553(3) .0657(10) Uani d . 1 . . C
H211 1.1569 .5975 .2686 .079 Uiso calc R 1 . . H
C212 1.5429(4) .5466(3) .1943(4) .1020(17) Uani d . 1 . . C
H21A 1.5534 .5905 .1894 .153 Uiso calc R 1 . . H
H21B 1.5583 .5274 .1361 .153 Uiso calc R 1 . . H
H21C 1.6004 .5307 .2434 .153 Uiso calc R 1 . . H
N31 .7220(2) .70561(12) .31843(18) .0486(6) Uani d . 1 . . N
N32 .7424(2) .59677(12) .40280(18) .0483(6) Uani d . 1 . . N
C31 .7137(4) .75811(17) .2697(3) .0618(9) Uani d . 1 . . C
H31 .7755 .7673 .2307 .074 Uiso calc R 1 . . H
C32 .6178(4) .79907(19) .2747(3) .0770(12) Uani d . 1 . . C
H32 .6142 .8352 .2394 .092 Uiso calc R 1 . . H
C33 .5276(4) .7857(2) .3327(3) .0881(14) Uani d . 1 . . C
H33 .4617 .8128 .3375 .106 Uiso calc R 1 . . H
C34 .5353(4) .73187(19) .3839(3) .0746(12) Uani d . 1 . . C
H34 .4750 .7223 .4238 .090 Uiso calc R 1 . . H
C35 .5743(3) .61491(19) .4954(2) .0606(9) Uani d . 1 . . C
H35 .5108 .6405 .5120 .073 Uiso calc R 1 . . H
C36 .5956(4) .55891(19) .5385(2) .0653(10) Uani d . 1 . . C
H36 .5460 .5460 .5845 .078 Uiso calc R 1 . . H
C37 .6898(4) .52225(19) .5137(3) .0663(10) Uani d . 1 . . C
H37 .7048 .4841 .5424 .080 Uiso calc R 1 . . H
C38 .7620(3) .54237(17) .4460(2) .0599(9) Uani d . 1 . . C
H38 .8267 .5175 .4296 .072 Uiso calc R 1 . . H
C39 .6495(3) .63294(15) .4259(2) .0479(7) Uani d . 1 . . C
C310 .6341(3) .69209(15) .3753(2) .0498(7) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 '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 .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .3331 .5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 .6778 '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
N11 Zn N21 134.82(10) y
N11 Zn N31 111.56(10) y
N21 Zn N31 99.32(10) y
N11 Zn N32 101.51(10) y
N21 Zn N32 117.07(10) y
N31 Zn N32 77.86(10) y
N11 Zn N22 95.78(10) y
N21 Zn N22 60.44(10) y
N31 Zn N22 152.52(10) y
N32 Zn N22 94.46(10) y
N11 Zn N12 57.09(9) y
N21 Zn N12 92.43(9) y
N31 Zn N12 89.52(10) y
N32 Zn N12 149.25(9) y
N22 Zn N12 108.51(9) y
O11 S1 O12 116.48(19) ?
O11 S1 N12 114.02(15) ?
O12 S1 N12 106.15(15) ?
O11 S1 C16 106.34(18) ?
O12 S1 C16 105.92(17) ?
N12 S1 C16 107.32(16) ?
O21 S2 O22 116.7(2) ?
O21 S2 N22 106.02(16) ?
O22 S2 N22 113.25(16) ?
O21 S2 C26 106.93(16) ?
O22 S2 C26 105.61(16) ?
N22 S2 C26 107.95(15) ?
C11 N11 C15 120.2(3) ?
C11 N11 Zn 131.3(2) ?
C15 N11 Zn 108.43(19) ?
C15 N12 S1 124.2(2) ?
C15 N12 Zn 84.16(17) ?
S1 N12 Zn 151.38(15) ?
N11 C11 C12 122.7(3) ?
N11 C11 H11 118.7 ?
C12 C11 H11 118.7 ?
C11 C12 C13 117.9(3) ?
C11 C12 H12 121.1 ?
C13 C12 H12 121.1 ?
C14 C13 C12 120.2(4) ?
C14 C13 H13 119.9 ?
C12 C13 H13 119.9 ?
C13 C14 C15 119.6(3) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
N11 C15 N12 110.3(3) ?
N11 C15 C14 119.4(3) ?
N12 C15 C14 130.3(3) ?
C17 C16 C111 119.1(4) ?
C17 C16 S1 119.6(3) ?
C111 C16 S1 121.1(3) ?
C16 C17 C18 119.9(4) ?
C16 C17 H17 120.0 ?
C18 C17 H17 120.0 ?
C19 C18 C17 121.7(5) ?
C19 C18 H18 119.1 ?
C17 C18 H18 119.1 ?
C110 C19 C18 117.1(5) ?
C110 C19 C112 122.5(5) ?
C18 C19 C112 120.4(6) ?
C19 C110 C111 122.8(5) ?
C19 C110 H110 118.6 ?
C111 C110 H110 118.6 ?
C16 C111 C110 119.3(5) ?
C16 C111 H111 120.4 ?
C110 C111 H111 120.4 ?
C19 C112 H11A 109.5 ?
C19 C112 H11B 109.5 ?
H11A C112 H11B 109.5 ?
C19 C112 H11C 109.5 ?
H11A C112 H11C 109.5 ?
H11B C112 H11C 109.5 ?
C21 N21 C25 119.9(3) ?
C21 N21 Zn 139.7(2) ?
C25 N21 Zn 100.5(2) ?
C25 N22 S2 123.7(2) ?
C25 N22 Zn 89.49(19) ?
S2 N22 Zn 145.77(16) ?
N21 C21 C22 122.5(4) ?
N21 C21 H21 118.7 ?
C22 C21 H21 118.7 ?
C21 C22 C23 118.1(4) ?
C21 C22 H22 121.0 ?
C23 C22 H22 121.0 ?
C24 C23 C22 120.6(4) ?
C24 C23 H23 119.7 ?
C22 C23 H23 119.7 ?
C23 C24 C25 119.1(4) ?
C23 C24 H24 120.4 ?
C25 C24 H24 120.4 ?
N21 C25 N22 109.6(3) ?
N21 C25 C24 119.8(3) ?
N22 C25 C24 130.6(3) ?
C27 C26 C211 119.5(3) ?
C27 C26 S2 119.6(3) ?
C211 C26 S2 120.8(3) ?
C28 C27 C26 119.7(3) ?
C28 C27 H27 120.1 ?
C26 C27 H27 120.1 ?
C27 C28 C29 121.9(4) ?
C27 C28 H28 119.1 ?
C29 C28 H28 119.1 ?
C210 C29 C28 117.6(4) ?
C210 C29 C212 121.8(4) ?
C28 C29 C212 120.6(4) ?
C29 C210 C211 121.7(4) ?
C29 C210 H210 119.2 ?
C211 C210 H210 119.2 ?
C210 C211 C26 119.6(4) ?
C210 C211 H211 120.2 ?
C26 C211 H211 120.2 ?
C29 C212 H21A 109.5 ?
C29 C212 H21B 109.5 ?
H21A C212 H21B 109.5 ?
C29 C212 H21C 109.5 ?
H21A C212 H21C 109.5 ?
H21B C212 H21C 109.5 ?
C31 N31 C310 119.2(3) ?
C31 N31 Zn 125.6(2) ?
C310 N31 Zn 115.1(2) ?
C38 N32 C39 119.4(3) ?
C38 N32 Zn 125.4(2) ?
C39 N32 Zn 114.7(2) ?
N31 C31 C32 122.6(3) ?
N31 C31 H31 118.7 ?
C32 C31 H31 118.7 ?
C33 C32 C31 118.6(4) ?
C33 C32 H32 120.7 ?
C31 C32 H32 120.7 ?
C32 C33 C34 119.4(4) ?
C32 C33 H33 120.3 ?
C34 C33 H33 120.3 ?
C33 C34 C310 119.3(4) ?
C33 C34 H34 120.4 ?
C310 C34 H34 120.4 ?
C36 C35 C39 119.0(4) ?
C36 C35 H35 120.5 ?
C39 C35 H35 120.5 ?
C37 C36 C35 119.7(3) ?
C37 C36 H36 120.1 ?
C35 C36 H36 120.1 ?
C36 C37 C38 119.1(4) ?
C36 C37 H37 120.5 ?
C38 C37 H37 120.5 ?
N32 C38 C37 122.1(4) ?
N32 C38 H38 119.0 ?
C37 C38 H38 119.0 ?
N32 C39 C35 120.7(3) ?
N32 C39 C310 116.1(3) ?
C35 C39 C310 123.2(3) ?
N31 C310 C34 120.9(3) ?
N31 C310 C39 115.8(3) ?
C34 C310 C39 123.4(3) ?
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
Zn N11 . 2.020(3) y
Zn N21 . 2.082(3) y
Zn N31 . 2.106(3) y
Zn N32 . 2.109(3) y
Zn N22 . 2.317(3) y
Zn N12 . 2.549(3) y
S1 O11 . 1.440(3) ?
S1 O12 . 1.443(3) ?
S1 N12 . 1.576(3) y
S1 C16 . 1.775(4) y
S2 O21 . 1.434(3) ?
S2 O22 . 1.438(3) ?
S2 N22 . 1.581(3) y
S2 C26 . 1.763(3) y
N11 C11 . 1.337(4) ?
N11 C15 . 1.356(4) ?
N12 C15 . 1.364(4) ?
C11 C12 . 1.362(5) ?
C11 H11 . .9300 ?
C12 C13 . 1.389(6) ?
C12 H12 . .9300 ?
C13 C14 . 1.366(5) ?
C13 H13 . .9300 ?
C14 C15 . 1.394(4) ?
C14 H14 . .9300 ?
C16 C17 . 1.375(6) ?
C16 C111 . 1.379(5) ?
C17 C18 . 1.386(6) ?
C17 H17 . .9300 ?
C18 C19 . 1.381(7) ?
C18 H18 . .9300 ?
C19 C110 . 1.355(7) ?
C19 C112 . 1.513(6) ?
C110 C111 . 1.388(6) ?
C110 H110 . .9300 ?
C111 H111 . .9300 ?
C112 H11A . .9600 ?
C112 H11B . .9600 ?
C112 H11C . .9600 ?
N21 C21 . 1.341(4) ?
N21 C25 . 1.353(4) ?
N22 C25 . 1.369(4) ?
C21 C22 . 1.358(5) ?
C21 H21 . .9300 ?
C22 C23 . 1.381(6) ?
C22 H22 . .9300 ?
C23 C24 . 1.364(6) ?
C23 H23 . .9300 ?
C24 C25 . 1.393(5) ?
C24 H24 . .9300 ?
C26 C27 . 1.381(5) ?
C26 C211 . 1.386(5) ?
C27 C28 . 1.371(5) ?
C27 H27 . .9300 ?
C28 C29 . 1.387(6) ?
C28 H28 . .9300 ?
C29 C210 . 1.377(6) ?
C29 C212 . 1.512(5) ?
C210 C211 . 1.379(5) ?
C210 H210 . .9300 ?
C211 H211 . .9300 ?
C212 H21A . .9600 ?
C212 H21B . .9600 ?
C212 H21C . .9600 ?
N31 C31 . 1.333(4) ?
N31 C310 . 1.340(4) ?
N32 C38 . 1.339(4) ?
N32 C39 . 1.339(4) ?
C31 C32 . 1.371(5) ?
C31 H31 . .9300 ?
C32 C33 . 1.369(6) ?
C32 H32 . .9300 ?
C33 C34 . 1.376(6) ?
C33 H33 . .9300 ?
C34 C310 . 1.386(5) ?
C34 H34 . .9300 ?
C35 C36 . 1.371(5) ?
C35 C39 . 1.397(4) ?
C35 H35 . .9300 ?
C36 C37 . 1.363(5) ?
C36 H36 . .9300 ?
C37 C38 . 1.372(5) ?
C37 H37 . .9300 ?
C38 H38 . .9300 ?
C39 C310 . 1.474(5) ?
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
C11 H11 O21 3_766 .93 2.42 3.281(4) 153.9 y
C13 H13 O12 4_676 .93 2.41 3.257(5) 151.8 y
C14 H14 O11 . .93 2.38 2.970(5) 121.3 y
C111 H111 O11 . .93 2.54 2.908(6) 104.1 y
C24 H24 O22 . .93 2.42 3.005(5) 120.5 y
C27 H27 O11 2_745 .93 2.57 3.216(4) 126.9 y
C27 H27 O22 . .93 2.63 2.941(5) 100.3 y
C28 H28 O11 2_745 .93 2.73 3.301(5) 120.4 y
C31 H31 O12 . .93 2.46 3.377(5) 170.8 y
C32 H32 O22 2_655 .93 2.42 3.087(5) 128.9 y
C33 H33 O22 2_655 .93 2.84 3.298(5) 111.3 ?
C35 H35 O12 4_576 .93 2.56 3.316(4) 138.5 y
C38 H38 O21 . .93 2.44 3.348(5) 163.9 y
