#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:19:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179837 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013376.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_7013376
loop_
_publ_author_name
'Elena Barreiro'
'José S. Casas'
'María D. Couce'
'Agustín Sánchez'
'José Sordo'
'José M. Varela'
'Ezequiel M. Vázquez-López'
_publ_section_title
;
 Au--O Interactions and others in triphenylphosphinegold(I)
 sulfanylpropenoates with diverse structures
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4754
_journal_page_last               4761
_journal_paper_doi               10.1039/b307192h
_journal_year                    2003
_chemical_formula_sum            'C47 H44 Au2 O4 P2 S'
_chemical_formula_weight         1160.76
_chemical_name_common
;
mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'-
bis(triphenylphosphine-1kappaP,2kappaP)-digold
;
_chemical_name_systematic
;
mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'-
bis(triphenylphosphine-1kappaP,2kappaP)-digold
;
_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                 110.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6565(12)
_cell_length_b                   13.3177(7)
_cell_length_c                   16.1683(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4356.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24708
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    6.890
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.445828
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.728
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9848
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5866
_reflns_number_total             9848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307192h.txt
_cod_data_source_block           9
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] 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^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013376
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.665407(14) 0.19676(2) 0.35329(2) 0.04080(9) Uani 1 d . . .
P1 P 0.60394(9) 0.11696(15) 0.41935(12) 0.0372(5) Uani 1 d . . .
C111 C 0.5509(4) 0.2022(6) 0.4524(4) 0.0389(18) Uani 1 d . . .
C112 C 0.4836(4) 0.1851(6) 0.4295(5) 0.047(2) Uani 1 d . . .
H112 H 0.4648 0.1277 0.3977 0.056 Uiso 1 calc R . .
C113 C 0.4442(4) 0.2522(8) 0.4533(6) 0.061(2) Uani 1 d . . .
H113 H 0.3991 0.2403 0.4379 0.073 Uiso 1 calc R . .
C114 C 0.4727(5) 0.3373(8) 0.5003(6) 0.065(3) Uani 1 d . . .
H114 H 0.4466 0.3834 0.5162 0.078 Uiso 1 calc R . .
C115 C 0.5397(5) 0.3545(7) 0.5238(6) 0.066(3) Uani 1 d . . .
H115 H 0.5589 0.4114 0.5560 0.079 Uiso 1 calc R . .
C116 C 0.5773(4) 0.2871(6) 0.4994(5) 0.052(2) Uani 1 d . . .
H116 H 0.6224 0.2992 0.5151 0.062 Uiso 1 calc R . .
C121 C 0.6496(4) 0.0429(6) 0.5168(5) 0.0388(18) Uani 1 d . . .
C122 C 0.6376(4) 0.0507(7) 0.5941(5) 0.049(2) Uani 1 d . . .
H122 H 0.6067 0.0967 0.5989 0.059 Uiso 1 calc R . .
C123 C 0.6715(5) -0.0100(7) 0.6647(5) 0.061(2) Uani 1 d . . .
H123 H 0.6632 -0.0048 0.7171 0.073 Uiso 1 calc R . .
C124 C 0.7178(5) -0.0783(8) 0.6589(7) 0.079(3) Uani 1 d . . .
H124 H 0.7404 -0.1188 0.7070 0.095 Uiso 1 calc R . .
C125 C 0.7301(5) -0.0859(9) 0.5815(7) 0.092(4) Uani 1 d . . .
H125 H 0.7602 -0.1327 0.5760 0.110 Uiso 1 calc R . .
C126 C 0.6969(4) -0.0227(7) 0.5117(6) 0.065(3) Uani 1 d . . .
H126 H 0.7068 -0.0249 0.4603 0.078 Uiso 1 calc R . .
C131 C 0.5493(3) 0.0290(6) 0.3438(5) 0.0376(18) Uani 1 d . . .
C132 C 0.5304(4) -0.0600(6) 0.3729(5) 0.0441(19) Uani 1 d . . .
H132 H 0.5483 -0.0768 0.4326 0.053 Uiso 1 calc R . .
C133 C 0.4859(4) -0.1232(7) 0.3148(6) 0.056(2) Uani 1 d . . .
H133 H 0.4739 -0.1826 0.3354 0.067 Uiso 1 calc R . .
C134 C 0.4586(4) -0.0996(7) 0.2259(6) 0.055(2) Uani 1 d . . .
H134 H 0.4279 -0.1423 0.1869 0.066 Uiso 1 calc R . .
C135 C 0.4768(5) -0.0145(8) 0.1963(6) 0.068(3) Uani 1 d . . .
H135 H 0.4587 0.0016 0.1365 0.082 Uiso 1 calc R . .
C136 C 0.5220(4) 0.0489(7) 0.2541(5) 0.059(2) Uani 1 d . . .
H136 H 0.5346 0.1069 0.2322 0.071 Uiso 1 calc R . .
Au2 Au 0.770119(16) 0.09630(2) 0.29745(2) 0.04421(10) Uani 1 d . . .
P2 P 0.81652(10) -0.05658(16) 0.33252(13) 0.0412(5) Uani 1 d . . .
C211 C 0.7563(4) -0.1500(6) 0.3376(5) 0.0421(19) Uani 1 d . . .
C212 C 0.7742(5) -0.2333(7) 0.3902(6) 0.057(2) Uani 1 d . . .
H212 H 0.8183 -0.2438 0.4246 0.068 Uiso 1 calc R . .
C213 C 0.7271(6) -0.3019(9) 0.3925(7) 0.084(3) Uani 1 d . . .
H213 H 0.7396 -0.3584 0.4284 0.101 Uiso 1 calc R . .
C214 C 0.6627(6) -0.2868(9) 0.3424(8) 0.075(3) Uani 1 d . . .
H214 H 0.6313 -0.3338 0.3436 0.090 Uiso 1 calc R . .
C215 C 0.6430(5) -0.2023(9) 0.2892(7) 0.073(3) Uani 1 d . . .
H215 H 0.5986 -0.1920 0.2558 0.088 Uiso 1 calc R . .
C216 C 0.6905(4) -0.1330(7) 0.2864(5) 0.052(2) Uani 1 d . . .
H216 H 0.6782 -0.0762 0.2507 0.062 Uiso 1 calc R . .
C221 C 0.8829(4) -0.0639(6) 0.4400(5) 0.0420(19) Uani 1 d . . .
C222 C 0.8753(5) -0.0082(7) 0.5091(6) 0.067(3) Uani 1 d . . .
H222 H 0.8376 0.0307 0.4991 0.080 Uiso 1 calc R . .
C223 C 0.9238(6) -0.0111(9) 0.5919(7) 0.083(3) Uani 1 d . . .
H223 H 0.9200 0.0274 0.6379 0.099 Uiso 1 calc R . .
C225 C 0.9859(5) -0.1277(8) 0.5389(7) 0.072(3) Uani 1 d . . .
H225 H 1.0230 -0.1680 0.5498 0.087 Uiso 1 calc R . .
C226 C 0.9376(4) -0.1229(7) 0.4557(6) 0.058(2) Uani 1 d . . .
H226 H 0.9424 -0.1602 0.4096 0.069 Uiso 1 calc R . .
C231 C 0.8494(4) -0.1031(6) 0.2498(5) 0.0425(19) Uani 1 d . . .
C232 C 0.8696(4) -0.0299(7) 0.2019(5) 0.053(2) Uani 1 d . . .
H232 H 0.8675 0.0382 0.2137 0.063 Uiso 1 calc R . .
C233 C 0.8927(5) -0.0621(9) 0.1366(6) 0.071(3) Uani 1 d . . .
H233 H 0.9059 -0.0150 0.1037 0.085 Uiso 1 calc R . .
C234 C 0.8964(5) -0.1604(10) 0.1205(7) 0.077(3) Uani 1 d . . .
H234 H 0.9115 -0.1804 0.0759 0.092 Uiso 1 calc R . .
C235 C 0.8780(5) -0.2327(8) 0.1692(7) 0.076(3) Uani 1 d . . .
H235 H 0.8824 -0.3007 0.1596 0.091 Uiso 1 calc R . .
C236 C 0.8529(4) -0.2007(7) 0.2327(6) 0.058(2) Uani 1 d . . .
H236 H 0.8383 -0.2480 0.2639 0.069 Uiso 1 calc R . .
C224 C 0.9774(6) -0.0714(10) 0.6053(7) 0.088(4) Uani 1 d . . .
H224 H 1.0096 -0.0746 0.6617 0.105 Uiso 1 calc R . .
S1 S 0.71569(9) 0.24882(15) 0.25325(12) 0.0398(4) Uani 1 d . . .
O11 O 0.7123(3) 0.3794(5) 0.3985(4) 0.0660(18) Uani 1 d . . .
O12 O 0.8035(3) 0.4671(5) 0.4200(4) 0.0708(19) Uani 1 d . . .
C1 C 0.7635(4) 0.4013(7) 0.3835(5) 0.049(2) Uani 1 d . . .
C2 C 0.7757(4) 0.3371(6) 0.3118(4) 0.0411(19) Uani 1 d . . .
C3 C 0.8315(4) 0.3538(7) 0.2941(5) 0.050(2) Uani 1 d . . .
H3 H 0.8606 0.4003 0.3306 0.060 Uiso 1 calc R . .
C4 C 0.8527(4) 0.3090(6) 0.2253(5) 0.046(2) Uani 1 d . . .
C5 C 0.8093(4) 0.2891(8) 0.1398(5) 0.064(3) Uani 1 d . . .
H5 H 0.7647 0.3045 0.1234 0.077 Uiso 1 calc R . .
C6 C 0.8335(5) 0.2461(9) 0.0796(7) 0.085(3) Uani 1 d . . .
H6 H 0.8041 0.2303 0.0233 0.102 Uiso 1 calc R . .
C7 C 0.8992(6) 0.2261(9) 0.1001(8) 0.083(3) Uani 1 d . . .
H7 H 0.9143 0.1991 0.0578 0.100 Uiso 1 calc R . .
C8 C 0.9412(5) 0.2457(9) 0.1812(7) 0.079(3) Uani 1 d . . .
H8 H 0.9856 0.2293 0.1964 0.095 Uiso 1 calc R . .
C9 C 0.9192(5) 0.2912(8) 0.2445(6) 0.073(3) Uani 1 d . . .
H9 H 0.9496 0.3093 0.2995 0.088 Uiso 1 calc R . .
O1M O 0.6556(3) 0.5087(5) 0.4823(4) 0.0647(18) Uani 1 d . . .
H1M H 0.676(4) 0.459(6) 0.461(5) 0.05(2) Uiso 1 d . . .
C1M C 0.6998(5) 0.5236(10) 0.5644(6) 0.100(4) Uani 1 d . . .
H1M1 H 0.7356 0.5639 0.5611 0.150 Uiso 1 calc R . .
H1M2 H 0.7166 0.4601 0.5910 0.150 Uiso 1 calc R . .
H1M3 H 0.6787 0.5576 0.5996 0.150 Uiso 1 calc R . .
O2M O 0.8888(7) 0.6021(9) 0.3930(8) 0.165(4) Uiso 1 d D . .
H2M H 0.8636 0.5589 0.4019 0.9(5) Uiso 1 d . . .
C2MA C 0.9449(12) 0.562(2) 0.4385(18) 0.132(8) Uiso 0.50 d PD . .
H2M1 H 0.9436 0.5383 0.4939 0.198 Uiso 0.50 calc PR . .
H2M2 H 0.9793 0.6113 0.4494 0.198 Uiso 0.50 calc PR . .
H2M3 H 0.9536 0.5068 0.4060 0.198 Uiso 0.50 calc PR . .
C2MB C 0.9413(12) 0.573(2) 0.378(2) 0.132(8) Uiso 0.50 d PD . .
H2M4 H 0.9633 0.6301 0.3655 0.198 Uiso 0.50 calc PR . .
H2M5 H 0.9285 0.5279 0.3284 0.198 Uiso 0.50 calc PR . .
H2M6 H 0.9706 0.5387 0.4294 0.198 Uiso 0.50 calc PR . .
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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 '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
P1 Au1 S1 164.37(7) . . ?
P1 Au1 O11 122.61(12) . . ?
S1 Au1 O11 72.06(12) . . ?
P1 Au1 Au2 124.38(5) . . ?
S1 Au1 Au2 49.26(5) . . ?
O11 Au1 Au2 103.56(11) . . ?
C131 P1 C121 104.9(4) . . ?
C131 P1 C111 105.9(3) . . ?
C121 P1 C111 106.7(3) . . ?
C131 P1 Au1 110.1(2) . . ?
C121 P1 Au1 115.8(2) . . ?
C111 P1 Au1 112.7(2) . . ?
C116 C111 C112 118.4(7) . . ?
C116 C111 P1 119.6(6) . . ?
C112 C111 P1 122.0(6) . . ?
C113 C112 C111 120.8(8) . . ?
C114 C113 C112 119.0(8) . . ?
C113 C114 C115 120.5(9) . . ?
C116 C115 C114 119.3(9) . . ?
C115 C116 C111 122.0(8) . . ?
C122 C121 C126 119.6(7) . . ?
C122 C121 P1 121.8(6) . . ?
C126 C121 P1 118.6(6) . . ?
C121 C122 C123 119.5(8) . . ?
C122 C123 C124 121.1(8) . . ?
C125 C124 C123 119.4(9) . . ?
C124 C125 C126 119.0(9) . . ?
C121 C126 C125 121.3(8) . . ?
C136 C131 C132 116.9(8) . . ?
C136 C131 P1 121.2(6) . . ?
C132 C131 P1 121.8(6) . . ?
C133 C132 C131 120.8(7) . . ?
C132 C133 C134 120.6(8) . . ?
C135 C134 C133 119.5(8) . . ?
C134 C135 C136 120.2(9) . . ?
C135 C136 C131 121.9(9) . . ?
P2 Au2 S1 175.84(7) . . ?
P2 Au2 Au1 129.60(5) . . ?
S1 Au2 Au1 49.96(4) . . ?
C221 P2 C211 104.7(3) . . ?
C221 P2 C231 107.4(4) . . ?
C211 P2 C231 105.8(4) . . ?
C221 P2 Au2 114.7(3) . . ?
C211 P2 Au2 111.5(3) . . ?
C231 P2 Au2 112.1(3) . . ?
C212 C211 C216 120.5(8) . . ?
C212 C211 P2 122.2(6) . . ?
C216 C211 P2 117.3(7) . . ?
C211 C212 C213 120.4(9) . . ?
C214 C213 C212 119.9(11) . . ?
C213 C214 C215 121.0(10) . . ?
C214 C215 C216 119.3(9) . . ?
C211 C216 C215 118.9(9) . . ?
C226 C221 C222 119.9(8) . . ?
C226 C221 P2 123.0(6) . . ?
C222 C221 P2 117.1(7) . . ?
C223 C222 C221 119.7(10) . . ?
C224 C223 C222 118.8(10) . . ?
C224 C225 C226 118.1(10) . . ?
C221 C226 C225 120.8(9) . . ?
C236 C231 C232 120.5(7) . . ?
C236 C231 P2 123.0(6) . . ?
C232 C231 P2 116.4(6) . . ?
C233 C232 C231 118.1(8) . . ?
C234 C233 C232 120.8(9) . . ?
C233 C234 C235 121.1(9) . . ?
C236 C235 C234 118.2(9) . . ?
C231 C236 C235 121.2(9) . . ?
C223 C224 C225 122.7(10) . . ?
C2 S1 Au2 102.8(3) . . ?
C2 S1 Au1 105.2(2) . . ?
Au2 S1 Au1 80.78(6) . . ?
C1 O11 Au1 116.2(5) . . ?
O12 C1 O11 126.6(8) . . ?
O12 C1 C2 118.6(7) . . ?
O11 C1 C2 114.8(8) . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 S1 122.7(6) . . ?
C1 C2 S1 119.0(6) . . ?
C2 C3 C4 129.4(8) . . ?
C9 C4 C5 118.1(7) . . ?
C9 C4 C3 118.7(8) . . ?
C5 C4 C3 123.1(7) . . ?
C6 C5 C4 119.2(9) . . ?
C7 C6 C5 122.1(10) . . ?
C8 C7 C6 119.3(9) . . ?
C7 C8 C9 120.8(9) . . ?
C4 C9 C8 120.4(9) . . ?
C2MA O2M C2MB 43.6(16) . . ?
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
Au1 P1 2.2484(18) . ?
Au1 S1 2.3534(17) . ?
Au1 O11 2.637(6) . ?
Au1 Au2 3.0344(4) . ?
P1 C131 1.799(8) . ?
P1 C121 1.823(8) . ?
P1 C111 1.826(7) . ?
C111 C116 1.368(10) . ?
C111 C112 1.389(10) . ?
C112 C113 1.382(11) . ?
C113 C114 1.381(13) . ?
C114 C115 1.382(12) . ?
C115 C116 1.361(11) . ?
C121 C122 1.368(9) . ?
C121 C126 1.370(10) . ?
C122 C123 1.377(11) . ?
C123 C124 1.381(12) . ?
C124 C125 1.373(12) . ?
C125 C126 1.386(12) . ?
C131 C136 1.382(10) . ?
C131 C132 1.389(10) . ?
C132 C133 1.369(11) . ?
C133 C134 1.382(11) . ?
C134 C135 1.342(12) . ?
C135 C136 1.377(11) . ?
Au2 P2 2.252(2) . ?
Au2 S1 2.329(2) . ?
P2 C221 1.821(8) . ?
P2 C211 1.826(8) . ?
P2 C231 1.833(7) . ?
C211 C212 1.366(11) . ?
C211 C216 1.389(11) . ?
C212 C213 1.379(12) . ?
C213 C214 1.355(15) . ?
C214 C215 1.388(14) . ?
C215 C216 1.395(12) . ?
C221 C226 1.369(11) . ?
C221 C222 1.399(11) . ?
C222 C223 1.376(13) . ?
C223 C224 1.365(14) . ?
C225 C224 1.375(14) . ?
C225 C226 1.380(12) . ?
C231 C236 1.337(11) . ?
C231 C232 1.407(11) . ?
C232 C233 1.389(11) . ?
C233 C234 1.343(14) . ?
C234 C235 1.390(14) . ?
C235 C236 1.388(11) . ?
S1 C2 1.758(8) . ?
O11 C1 1.251(9) . ?
O12 C1 1.225(10) . ?
C1 C2 1.537(10) . ?
C2 C3 1.357(10) . ?
C3 C4 1.471(10) . ?
C4 C9 1.381(11) . ?
C4 C5 1.392(11) . ?
C5 C6 1.383(12) . ?
C6 C7 1.367(14) . ?
C7 C8 1.328(14) . ?
C8 C9 1.411(12) . ?
O1M C1M 1.346(10) . ?
O2M C2MA 1.290(17) . ?
O2M C2MB 1.302(16) . ?
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
O1M H1M O11 0.92(7) 1.83(8) 2.737(8) 167(7) .
O2M H2M O12 0.84 1.88 2.723(15) 177 .
