#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178655 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/66/4076620.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_4076620
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Boomishankar, Ramamoorthy'
'Steiner, Alexander'
'Bickley, Jamie F.'
_publ_section_title
;
 First Example of a Hydrogen-Bonded Three-DimensionalPillaredStructure
 Involving an Organotin Motif:  Synthesis and X-ray Crystal
 Structures of
 {[nBu2Sn(H2O)3(L)Sn(H2O)3nBu2]2+[L]2-}·2MeOH·2H2O and
 {[Ph3Sn(L)Sn(H2O)Ph3]n}·THF (L = 1,5-Naphthalenedisulfonate)
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3342
_journal_paper_doi               10.1021/om030423k
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C50 H46 O8 S2 Sn2'
_chemical_formula_weight         1076.37
_chemical_name_systematic
;

 ?

;
_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                 107.4430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3593(6)
_cell_length_b                   15.9365(7)
_cell_length_c                   20.5615(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4488.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27492
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square blocks'
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+3.4314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                9259
_reflns_number_total             10292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om030423k.cif
_cod_data_source_block           compd_5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4076620
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
Sn1 Sn 0.541084(9) 0.767818(8) 0.316571(6) 0.01397(4) Uani 1 1 d
Sn2 Sn 1.005144(9) 0.735074(8) 0.291244(6) 0.01358(4) Uani 1 1 d
S1 S 0.77232(3) 0.69267(3) 0.31073(2) 0.01432(9) Uani 1 1 d
S2 S 0.62102(3) 0.34645(3) 0.10256(2) 0.01384(9) Uani 1 1 d
O1 O 0.67704(10) 0.73450(8) 0.28252(7) 0.0176(3) Uani 1 1 d
O2 O 0.84017(10) 0.72813(8) 0.27620(7) 0.0184(3) Uani 1 1 d
O3 O 0.80940(10) 0.69470(9) 0.38389(7) 0.0202(3) Uani 1 1 d
O4 O 0.71267(9) 0.31315(8) 0.09618(6) 0.0177(3) Uani 1 1 d
O5 O 0.59549(9) 0.30132(8) 0.15839(6) 0.0169(3) Uani 1 1 d
O6 O 0.54215(9) 0.34787(9) 0.03987(7) 0.0194(3) Uani 1 1 d
O7 O 1.16391(10) 0.73877(9) 0.30011(7) 0.0177(3) Uani 1 1 d
H7A H 1.1921(19) 0.6885(18) 0.2970(13) 0.037(7) Uiso 1 1 d
H7B H 1.202(3) 0.7604(19) 0.3365(18) 0.052(9) Uiso 1 1 d
O8 O 0.75076(11) 0.09669(9) 0.21133(8) 0.0278(3) Uani 1 1 d
C1 C 0.75517(13) 0.58580(11) 0.28523(9) 0.0151(3) Uani 1 1 d
C2 C 0.78919(14) 0.52682(12) 0.33504(9) 0.0180(4) Uani 1 1 d
H2 H 0.8174(17) 0.5431(15) 0.3825(12) 0.027(6) Uiso 1 1 d
C3 C 0.77855(14) 0.44117(12) 0.31820(10) 0.0191(4) Uani 1 1 d
H3 H 0.8006(17) 0.3992(15) 0.3534(12) 0.025(6) Uiso 1 1 d
C4 C 0.73263(13) 0.41587(12) 0.25294(9) 0.0167(4) Uani 1 1 d
H4 H 0.7263(15) 0.3587(14) 0.2425(10) 0.014(5) Uiso 1 1 d
C5 C 0.69530(12) 0.47544(11) 0.19978(9) 0.0137(3) Uani 1 1 d
C6 C 0.70778(12) 0.56302(11) 0.21534(9) 0.0143(3) Uani 1 1 d
C7 C 0.67371(13) 0.62297(12) 0.16255(9) 0.0170(4) Uani 1 1 d
H7 H 0.6811(17) 0.6801(16) 0.1728(12) 0.027(6) Uiso 1 1 d
C8 C 0.62875(14) 0.59825(12) 0.09691(10) 0.0189(4) Uani 1 1 d
H8 H 0.6080(16) 0.6381(15) 0.0614(12) 0.022(6) Uiso 1 1 d
C9 C 0.61377(13) 0.51262(12) 0.08085(9) 0.0169(4) Uani 1 1 d
H9 H 0.5807(16) 0.4965(14) 0.0366(12) 0.019(6) Uiso 1 1 d
C10 C 0.64524(13) 0.45257(11) 0.13052(9) 0.0143(3) Uani 1 1 d
C11 C 0.61207(13) 0.87791(12) 0.36356(9) 0.0162(3) Uani 1 1 d
C12 C 0.57137(14) 0.95694(13) 0.34359(11) 0.0212(4) Uani 1 1 d
H12 H 0.5154(18) 0.9602(17) 0.3043(13) 0.030(7) Uiso 1 1 d
C13 C 0.61148(16) 1.02826(13) 0.38045(12) 0.0266(4) Uani 1 1 d
H13 H 0.5805(18) 1.0812(17) 0.3690(13) 0.033(7) Uiso 1 1 d
C14 C 0.69210(17) 1.02100(14) 0.43726(12) 0.0278(5) Uani 1 1 d
H14 H 0.7178(18) 1.0643(17) 0.4610(13) 0.034(7) Uiso 1 1 d
C15 C 0.73411(15) 0.94326(15) 0.45733(11) 0.0257(4) Uani 1 1 d
H15 H 0.7904(16) 0.9376(14) 0.4983(11) 0.018(5) Uiso 1 1 d
C16 C 0.69452(14) 0.87170(13) 0.42043(10) 0.0205(4) Uani 1 1 d
H16 H 0.7253(16) 0.8203(16) 0.4336(11) 0.023(6) Uiso 1 1 d
C21 C 0.45756(14) 0.76183(11) 0.21242(10) 0.0165(4) Uani 1 1 d
C22 C 0.49781(15) 0.78325(12) 0.16009(10) 0.0198(4) Uani 1 1 d
H22 H 0.5648(16) 0.8019(14) 0.1708(11) 0.014(5) Uiso 1 1 d
C23 C 0.44187(17) 0.77728(13) 0.09185(11) 0.0244(4) Uani 1 1 d
H23 H 0.4753(19) 0.7941(17) 0.0551(14) 0.037(7) Uiso 1 1 d
C24 C 0.34561(17) 0.75137(14) 0.07479(11) 0.0252(4) Uani 1 1 d
H24 H 0.310(2) 0.7473(16) 0.0298(15) 0.032(7) Uiso 1 1 d
C25 C 0.30497(16) 0.72970(13) 0.12607(11) 0.0240(4) Uani 1 1 d
H25 H 0.2404(17) 0.7103(14) 0.1139(11) 0.019(5) Uiso 1 1 d
C26 C 0.36076(15) 0.73448(12) 0.19413(10) 0.0194(4) Uani 1 1 d
H26 H 0.3342(17) 0.7204(14) 0.2285(12) 0.021(6) Uiso 1 1 d
C31 C 0.55913(13) 0.65538(12) 0.37379(10) 0.0183(4) Uani 1 1 d
C32 C 0.55779(15) 0.57850(13) 0.34141(11) 0.0241(4) Uani 1 1 d
H32 H 0.5458(18) 0.5743(16) 0.2940(13) 0.029(6) Uiso 1 1 d
C33 C 0.57440(17) 0.50402(14) 0.37839(14) 0.0323(5) Uani 1 1 d
H33 H 0.576(2) 0.4506(18) 0.3551(14) 0.042(8) Uiso 1 1 d
C34 C 0.5918(2) 0.50621(16) 0.44809(14) 0.0396(6) Uani 1 1 d
H34 H 0.604(2) 0.458(2) 0.4756(16) 0.058(9) Uiso 1 1 d
C35 C 0.5909(2) 0.58216(18) 0.48095(14) 0.0449(7) Uani 1 1 d
H35 H 0.604(2) 0.584(2) 0.5270(17) 0.059(9) Uiso 1 1 d
C36 C 0.57523(18) 0.65642(14) 0.44375(11) 0.0308(5) Uani 1 1 d
H36 H 0.5762(19) 0.7098(17) 0.4672(13) 0.034(7) Uiso 1 1 d
C41 C 1.01509(13) 0.85353(11) 0.34062(9) 0.0156(3) Uani 1 1 d
C42 C 1.07677(14) 0.91481(12) 0.32747(10) 0.0182(4) Uani 1 1 d
H42 H 1.1136(16) 0.9047(14) 0.2978(11) 0.019(5) Uiso 1 1 d
C43 C 1.08450(14) 0.99379(12) 0.35778(10) 0.0208(4) Uani 1 1 d
H43 H 1.1265(17) 1.0367(15) 0.3465(12) 0.027(6) Uiso 1 1 d
C44 C 1.03031(15) 1.01239(13) 0.40154(10) 0.0229(4) Uani 1 1 d
H44 H 1.0336(17) 1.0666(15) 0.4223(12) 0.024(6) Uiso 1 1 d
C45 C 0.96884(15) 0.95196(14) 0.41518(10) 0.0250(4) Uani 1 1 d
H45 H 0.9315(18) 0.9647(16) 0.4439(12) 0.029(6) Uiso 1 1 d
C46 C 0.96120(15) 0.87309(13) 0.38504(10) 0.0211(4) Uani 1 1 d
H46 H 0.9220(17) 0.8338(15) 0.3943(12) 0.023(6) Uiso 1 1 d
C51 C 0.97134(14) 0.73862(12) 0.18257(9) 0.0172(4) Uani 1 1 d
C52 C 0.87571(16) 0.74901(15) 0.14113(11) 0.0260(4) Uani 1 1 d
H52 H 0.827(2) 0.7490(16) 0.1608(14) 0.034(7) Uiso 1 1 d
C53 C 0.85464(18) 0.75885(16) 0.07096(11) 0.0297(5) Uani 1 1 d
H53 H 0.793(2) 0.7664(16) 0.0459(14) 0.032(7) Uiso 1 1 d
C54 C 0.92802(17) 0.75916(13) 0.04075(10) 0.0260(4) Uani 1 1 d
H54 H 0.9149(18) 0.7672(14) -0.0066(13) 0.024(6) Uiso 1 1 d
C55 C 1.02391(17) 0.74938(15) 0.08108(11) 0.0288(5) Uani 1 1 d
H55 H 1.075(2) 0.7494(16) 0.0612(14) 0.035(7) Uiso 1 1 d
C56 C 1.04568(16) 0.73935(14) 0.15148(11) 0.0241(4) Uani 1 1 d
H56 H 1.112(2) 0.7344(17) 0.1779(15) 0.041(8) Uiso 1 1 d
C61 C 1.03493(13) 0.62821(12) 0.35604(10) 0.0177(4) Uani 1 1 d
C62 C 1.01824(15) 0.54603(13) 0.33313(11) 0.0232(4) Uani 1 1 d
H62 H 0.991(2) 0.5355(19) 0.2907(15) 0.043(8) Uiso 1 1 d
C63 C 1.04562(16) 0.47856(14) 0.37820(12) 0.0280(5) Uani 1 1 d
H63 H 1.0344(19) 0.4237(18) 0.3611(14) 0.040(7) Uiso 1 1 d
C64 C 1.0904(2) 0.49334(16) 0.44631(13) 0.0421(6) Uani 1 1 d
H64 H 1.105(2) 0.449(2) 0.4750(17) 0.062(10) Uiso 1 1 d
C65 C 1.1093(3) 0.57472(18) 0.46973(13) 0.0658(11) Uani 1 1 d
H65 H 1.141(3) 0.584(2) 0.5151(19) 0.079(12) Uiso 1 1 d
C66 C 1.0815(2) 0.64151(16) 0.42490(12) 0.0446(7) Uani 1 1 d
H66 H 1.087(2) 0.693(2) 0.4401(15) 0.052(9) Uiso 1 1 d
C71 C 0.70573(18) 0.04712(16) 0.15132(13) 0.0336(5) Uani 1 1 d
H71A H 0.7458(19) 0.0455(17) 0.1241(13) 0.033(7) Uiso 1 1 d
H71B H 0.642(2) 0.0721(17) 0.1269(14) 0.039(7) Uiso 1 1 d
C72 C 0.6954(3) -0.03984(19) 0.17848(18) 0.0559(9) Uani 1 1 d
H72A H 0.633(4) -0.045(3) 0.186(2) 0.119(18) Uiso 1 1 d
H72B H 0.691(3) -0.078(2) 0.1444(19) 0.075(12) Uiso 1 1 d
C73 C 0.7797(2) -0.04555(16) 0.24256(14) 0.0399(6) Uani 1 1 d
H73A H 0.762(2) -0.084(2) 0.2740(18) 0.071(11) Uiso 1 1 d
H73B H 0.844(3) -0.060(2) 0.2291(19) 0.082(12) Uiso 1 1 d
C74 C 0.7900(3) 0.04132(18) 0.26900(14) 0.0448(7) Uani 1 1 d
H74A H 0.760(3) 0.052(2) 0.2983(18) 0.070(12) Uiso 1 1 d
H74B H 0.863(4) 0.063(3) 0.294(2) 0.127(18) Uiso 1 1 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'
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'
Sn Sn -0.6537 1.4246 '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
C11 Sn1 C31 119.16(7) . .
C11 Sn1 C21 123.29(7) . .
C31 Sn1 C21 117.47(7) . .
C11 Sn1 O5 91.87(6) . 2_655
C31 Sn1 O5 92.51(6) . 2_655
C21 Sn1 O5 88.49(6) . 2_655
C11 Sn1 O1 89.64(6) . .
C31 Sn1 O1 90.01(6) . .
C21 Sn1 O1 87.56(6) . .
O5 Sn1 O1 175.97(5) 2_655 .
C61 Sn2 C41 116.08(7) . .
C61 Sn2 C51 128.00(7) . .
C41 Sn2 C51 115.88(7) . .
C61 Sn2 O7 87.78(6) . .
C41 Sn2 O7 90.96(6) . .
C51 Sn2 O7 89.49(7) . .
C61 Sn2 O2 92.95(6) . .
C41 Sn2 O2 91.49(6) . .
C51 Sn2 O2 87.63(6) . .
O7 Sn2 O2 176.83(5) . .
O3 S1 O1 114.21(8) . .
O3 S1 O2 113.76(8) . .
O1 S1 O2 107.78(8) . .
O3 S1 C1 107.77(9) . .
O1 S1 C1 106.67(8) . .
O2 S1 C1 106.11(8) . .
O6 S2 O4 114.44(8) . .
O6 S2 O5 112.85(8) . .
O4 S2 O5 109.27(8) . .
O6 S2 C10 107.36(8) . .
O4 S2 C10 106.21(8) . .
O5 S2 C10 106.14(8) . .
S1 O1 Sn1 138.45(8) . .
S1 O2 Sn2 139.00(8) . .
S2 O5 Sn1 136.69(8) . 2_645
C71 O8 C74 109.30(18) . .
C2 C1 C6 122.00(17) . .
C2 C1 S1 116.80(14) . .
C6 C1 S1 121.21(14) . .
C1 C2 C3 119.66(17) . .
C4 C3 C2 120.89(18) . .
C3 C4 C5 121.08(18) . .
C4 C5 C6 119.01(16) . .
C4 C5 C10 123.54(17) . .
C6 C5 C10 117.45(16) . .
C7 C6 C5 119.63(16) . .
C7 C6 C1 123.05(17) . .
C5 C6 C1 117.32(16) . .
C8 C7 C6 120.90(18) . .
C7 C8 C9 120.35(18) . .
C10 C9 C8 120.58(17) . .
C9 C10 C5 121.04(17) . .
C9 C10 S2 115.55(14) . .
C5 C10 S2 123.40(14) . .
C16 C11 C12 119.02(18) . .
C16 C11 Sn1 119.75(14) . .
C12 C11 Sn1 120.82(14) . .
C13 C12 C11 120.52(19) . .
C14 C13 C12 119.8(2) . .
C13 C14 C15 120.4(2) . .
C14 C15 C16 120.0(2) . .
C15 C16 C11 120.22(19) . .
C26 C21 C22 118.26(18) . .
C26 C21 Sn1 120.15(14) . .
C22 C21 Sn1 121.58(14) . .
C23 C22 C21 120.51(19) . .
C24 C23 C22 120.4(2) . .
C23 C24 C25 119.71(19) . .
C26 C25 C24 120.2(2) . .
C25 C26 C21 120.98(19) . .
C36 C31 C32 118.73(19) . .
C36 C31 Sn1 121.40(15) . .
C32 C31 Sn1 119.84(15) . .
C33 C32 C31 120.9(2) . .
C34 C33 C32 119.6(2) . .
C33 C34 C35 120.2(2) . .
C34 C35 C36 119.9(2) . .
C31 C36 C35 120.6(2) . .
C46 C41 C42 118.52(17) . .
C46 C41 Sn2 122.58(14) . .
C42 C41 Sn2 118.90(13) . .
C43 C42 C41 120.95(18) . .
C44 C43 C42 119.88(18) . .
C43 C44 C45 119.77(19) . .
C44 C45 C46 120.40(19) . .
C45 C46 C41 120.49(18) . .
C52 C51 C56 117.85(18) . .
C52 C51 Sn2 121.03(15) . .
C56 C51 Sn2 120.79(14) . .
C53 C52 C51 121.1(2) . .
C54 C53 C52 120.7(2) . .
C53 C54 C55 119.2(2) . .
C54 C55 C56 120.4(2) . .
C55 C56 C51 120.7(2) . .
C62 C61 C66 118.12(19) . .
C62 C61 Sn2 124.15(15) . .
C66 C61 Sn2 117.50(15) . .
C61 C62 C63 121.0(2) . .
C64 C63 C62 119.8(2) . .
C63 C64 C65 119.9(2) . .
C64 C65 C66 120.1(3) . .
C65 C66 C61 121.0(2) . .
O8 C71 C72 104.7(2) . .
C73 C72 C71 103.7(2) . .
C74 C73 C72 103.4(2) . .
O8 C74 C73 107.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C11 2.1120(18) .
Sn1 C31 2.1164(19) .
Sn1 C21 2.1199(19) .
Sn1 O5 2.2364(13) 2_655
Sn1 O1 2.3244(13) .
Sn2 C61 2.1252(19) .
Sn2 C41 2.1279(18) .
Sn2 C51 2.1405(19) .
Sn2 O7 2.2327(14) .
Sn2 O2 2.2978(13) .
S1 O3 1.4380(13) .
S1 O1 1.4754(14) .
S1 O2 1.4790(14) .
S1 C1 1.7773(18) .
S2 O6 1.4386(13) .
S2 O4 1.4608(13) .
S2 O5 1.4905(13) .
S2 C10 1.7866(18) .
O5 Sn1 2.2364(13) 2_645
O8 C71 1.444(3) .
O8 C74 1.450(3) .
C1 C2 1.368(3) .
C1 C6 1.440(2) .
C2 C3 1.405(3) .
C3 C4 1.366(3) .
C4 C5 1.426(3) .
C5 C6 1.431(3) .
C5 C10 1.437(2) .
C6 C7 1.418(3) .
C7 C8 1.368(3) .
C8 C9 1.405(3) .
C9 C10 1.374(3) .
C11 C16 1.396(3) .
C11 C12 1.397(3) .
C12 C13 1.392(3) .
C13 C14 1.381(3) .
C14 C15 1.385(3) .
C15 C16 1.393(3) .
C21 C26 1.396(3) .
C21 C22 1.407(3) .
C22 C23 1.395(3) .
C23 C24 1.383(3) .
C24 C25 1.393(3) .
C25 C26 1.391(3) .
C31 C36 1.387(3) .
C31 C32 1.392(3) .
C32 C33 1.391(3) .
C33 C34 1.379(4) .
C34 C35 1.388(4) .
C35 C36 1.390(3) .
C41 C46 1.398(3) .
C41 C42 1.398(3) .
C42 C43 1.394(3) .
C43 C44 1.387(3) .
C44 C45 1.390(3) .
C45 C46 1.391(3) .
C51 C52 1.392(3) .
C51 C56 1.399(3) .
C52 C53 1.391(3) .
C53 C54 1.374(3) .
C54 C55 1.387(3) .
C55 C56 1.395(3) .
C61 C62 1.388(3) .
C61 C66 1.389(3) .
C62 C63 1.397(3) .
C63 C64 1.375(4) .
C64 C65 1.382(4) .
C65 C66 1.386(4) .
C71 C72 1.518(4) .
C72 C73 1.501(4) .
C73 C74 1.478(4) .
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
O7 H7A O8 0.91(3) 1.71(3) 2.618(2) 177(3) 2_755
O7 H7B O4 0.86(4) 1.76(4) 2.6130(19) 172(3) 2_755
