#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/01/7150104.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_7150104
loop_
_publ_author_name
'Cooper, Alan'
'Nutley, Margaret'
'MacLean, Elizabeth J.'
'Cameron, Ken'
'Fielding, Lee'
'Mestres, Jordi'
'Palin, Ronald'
_publ_section_title
;
 Mutual induced fit in cyclodextrin-rocuronium complexes.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1863
_journal_page_last               1871
_journal_paper_doi               10.1039/b415903a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C104 H83 Na8 O63 S8'
_chemical_formula_weight         1786.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           97
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.135(2)
_cell_length_b                   23.135(2)
_cell_length_c                   31.904(3)
_cell_measurement_reflns_used    15476
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.051
_cell_measurement_theta_min      2.412
_cell_volume                     17076(3)
_computing_cell_refinement       'Bruker AXS SAINT v6.02a (Bruker 2000)'
_computing_data_collection       'Bruker AXS SMART v5.618'
_computing_data_reduction        'Bruker AXS SAINT v6.02a (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6883
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42850
_diffrn_reflns_theta_full        20.18
_diffrn_reflns_theta_max         20.18
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.948
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.1842
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4216
_refine_ls_wR_factor_ref         0.4435
_reflns_number_gt                3428
_reflns_number_total             4507
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b415903a.txt
_cod_data_source_block           dart79
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C416 H352 Na32 O252 S32'
_cod_original_formula_weight         11144.58
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      I422
_cod_database_code               7150104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.4379(14) -0.0897(13) -0.0324(7) 0.423(14) Uiso 1 1 d . . .
Na2 Na 0.2921(8) -0.1430(8) -0.0063(7) 0.311(7) Uiso 1 1 d . . .
O1W O 0.3624(7) -0.0940(7) 0.0350(5) 0.192(5) Uiso 1 1 d . . .
O2W O 0.5168(12) -0.1348(13) -0.0172(8) 0.184(10) Uiso 0.50 1 d P . .
O101 O 0.5600(4) -0.2187(4) -0.1564(2) 0.114(2) Uani 1 1 d U . .
C102 C 0.5952(5) -0.2165(6) -0.1191(4) 0.103(3) Uani 1 1 d U . .
H40A H 0.6295 -0.1912 -0.1245 0.123 Uiso 1 1 calc R . .
C103 C 0.5616(5) -0.1930(6) -0.0824(4) 0.101(3) Uani 1 1 d U . .
H10C H 0.5523 -0.1515 -0.0880 0.121 Uiso 1 1 calc R . .
C104 C 0.5062(5) -0.2253(5) -0.0757(3) 0.093(2) Uani 1 1 d DU . .
H10D H 0.5157 -0.2665 -0.0693 0.112 Uiso 1 1 calc R . .
C105 C 0.4717(5) -0.2236(6) -0.1146(3) 0.095(2) Uani 1 1 d DU . .
H10E H 0.4600 -0.1829 -0.1207 0.114 Uiso 1 1 calc R . .
C106 C 0.5067(5) -0.2477(6) -0.1517(3) 0.106(3) Uani 1 1 d DU . .
H10F H 0.5129 -0.2903 -0.1484 0.128 Uiso 1 1 calc R . .
O107 O 0.5973(4) -0.1961(4) -0.0453(3) 0.119(3) Uani 1 1 d U . .
O108 O 0.4741(4) -0.2019(4) -0.0411(3) 0.111(2) Uani 1 1 d U . .
O109 O 0.4199(3) -0.2599(3) -0.1102(2) 0.0836(18) Uani 1 1 d U . .
C110 C 0.4723(7) -0.2338(9) -0.1944(4) 0.154(7) Uani 1 1 d DU . .
H11A H 0.4754 -0.1924 -0.2020 0.184 Uiso 1 1 calc R . .
H11B H 0.4310 -0.2446 -0.1922 0.184 Uiso 1 1 calc R . .
S111 S 0.5101(2) -0.2794(3) -0.23211(11) 0.171(2) Uani 1 1 d DU . .
C112 C 0.4826(8) -0.2536(12) -0.2813(4) 0.195(6) Uani 1 1 d DU . .
C113 C 0.5020(9) -0.2791(13) -0.3144(4) 0.200(5) Uani 1 1 d DU . .
H11C H 0.5319 -0.3070 -0.3113 0.240 Uiso 1 1 calc R . .
C114 C 0.4799(9) -0.2671(12) -0.3566(5) 0.204(6) Uani 1 1 d DU . .
H11D H 0.4897 -0.2902 -0.3802 0.245 Uiso 1 1 calc R . .
C115 C 0.4444(11) -0.2207(11) -0.3595(4) 0.209(5) Uani 1 1 d DU . .
C116 C 0.4314(9) -0.1916(12) -0.3262(5) 0.204(5) Uani 1 1 d DU . .
H11E H 0.4137 -0.1547 -0.3289 0.244 Uiso 1 1 calc R . .
C117 C 0.4431(9) -0.2141(12) -0.2858(5) 0.206(6) Uani 1 1 d DU . .
H11F H 0.4223 -0.2005 -0.2621 0.247 Uiso 1 1 calc R . .
C118 C 0.4303(13) -0.2042(12) -0.4049(5) 0.231(6) Uani 1 1 d DU . .
O119 O 0.4186(9) -0.1497(10) -0.4063(4) 0.243(6) Uani 1 1 d DU . .
O120 O 0.4355(8) -0.2406(9) -0.4309(4) 0.239(6) Uani 1 1 d DU . .
O201 O 0.3365(3) -0.2522(3) -0.1521(2) 0.0836(18) Uani 1 1 d U . .
C202 C 0.3665(5) -0.2297(5) -0.1167(3) 0.088(2) Uani 1 1 d U . .
H20A H 0.3735 -0.1873 -0.1199 0.106 Uiso 1 1 calc R . .
C203 C 0.3282(5) -0.2421(5) -0.0780(3) 0.083(2) Uani 1 1 d U . .
H20B H 0.2917 -0.2192 -0.0807 0.100 Uiso 1 1 calc R . .
C204 C 0.3128(5) -0.3045(5) -0.0737(3) 0.080(2) Uani 1 1 d DU . .
H20C H 0.3491 -0.3272 -0.0693 0.096 Uiso 1 1 calc R . .
C205 C 0.2848(4) -0.3240(5) -0.1143(2) 0.080(2) Uani 1 1 d DU . .
H20D H 0.2471 -0.3034 -0.1178 0.096 Uiso 1 1 calc R . .
C206 C 0.3232(4) -0.3101(5) -0.1513(3) 0.082(2) Uani 1 1 d DU . .
H20E H 0.3596 -0.3332 -0.1493 0.098 Uiso 1 1 calc R . .
O207 O 0.3578(3) -0.2236(4) -0.0415(2) 0.098(2) Uani 1 1 d U . .
O208 O 0.2752(4) -0.3140(4) -0.0392(2) 0.100(2) Uani 1 1 d U . .
O209 O 0.2741(3) -0.3853(3) -0.11054(19) 0.0786(17) Uani 1 1 d U . .
C210 C 0.2917(5) -0.3242(6) -0.1938(3) 0.091(3) Uani 1 1 d DU . .
H21A H 0.2558 -0.3011 -0.1963 0.109 Uiso 1 1 calc R . .
H21B H 0.2813 -0.3657 -0.1949 0.109 Uiso 1 1 calc R . .
S211 S 0.3404(2) -0.3067(3) -0.23590(10) 0.172(2) Uani 1 1 d DU . .
C212 C 0.3028(8) -0.3287(8) -0.2823(3) 0.130(4) Uani 1 1 d DU . .
C213 C 0.3292(9) -0.3175(9) -0.3174(4) 0.151(4) Uani 1 1 d DU . .
H21C H 0.3655 -0.2982 -0.3164 0.181 Uiso 1 1 calc R . .
C214 C 0.3058(9) -0.3331(8) -0.3578(4) 0.150(4) Uani 1 1 d DU . .
H21D H 0.3266 -0.3253 -0.3828 0.180 Uiso 1 1 calc R . .
C215 C 0.2547(8) -0.3584(8) -0.3588(4) 0.142(4) Uani 1 1 d DU . .
C216 C 0.2310(8) -0.3689(7) -0.3221(4) 0.136(4) Uani 1 1 d DU . .
H21E H 0.1955 -0.3895 -0.3222 0.163 Uiso 1 1 calc R . .
C217 C 0.2527(7) -0.3527(7) -0.2832(4) 0.123(3) Uani 1 1 d DU . .
H21F H 0.2313 -0.3592 -0.2582 0.147 Uiso 1 1 calc R . .
C218 C 0.2247(10) -0.3752(10) -0.4005(5) 0.171(4) Uani 1 1 d DU . .
O219 O 0.2582(7) -0.3686(8) -0.4318(4) 0.198(5) Uani 1 1 d DU . .
O220 O 0.1784(7) -0.3984(8) -0.3982(4) 0.191(5) Uani 1 1 d DU . .
O1S O 0.4602(15) 0.0642(16) 0.1289(11) 0.114(10) Uiso 0.25 1 d P . .
O2S O 0.5552(14) -0.3383(13) -0.0019(12) 0.335(12) Uiso 1 1 d . . .
O3S O 0.457(4) 0.052(4) 0.264(2) 0.14(3) Uiso 0.13 1 d P . .
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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na1 Na1 Na2 127.6(9) 7_655 . ?
Na1 Na1 O1W 93.3(9) 7_655 . ?
Na1 Na1 O2W 35.1(11) 7_655 . ?
Na1 Na1 O2W 34.9(11) 7_655 7_655 ?
Na1 Na1 O108 79.1(7) 7_655 . ?
Na1 Na1 O119 170.9(14) 7_655 14_544 ?
Na2 Na1 O1W 40.2(6) . . ?
Na2 Na1 O2W 124.1(12) . . ?
Na2 Na1 O2W 96.7(11) . 7_655 ?
Na2 Na1 O108 89.2(8) . . ?
Na2 Na1 O119 61.5(8) . 14_544 ?
O1W Na1 O2W 109.9(12) . . ?
O1W Na1 O2W 73.8(10) . 7_655 ?
O1W Na1 O108 103.7(10) . . ?
O1W Na1 O119 95.0(11) . 14_544 ?
O2W Na1 O2W 36.2(13) . 7_655 ?
O2W Na1 O108 46.1(10) . . ?
O2W Na1 O108 58.0(10) 7_655 . ?
O2W Na1 O119 142.8(15) . 14_544 ?
O2W Na1 O119 152.4(16) 7_655 14_544 ?
O108 Na1 O119 102.4(10) . 14_544 ?
Na1 Na2 O1W 48.8(6) . . ?
Na1 Na2 O120 82.5(7) . 14_544 ?
Na1 Na2 O207 67.4(6) . . ?
Na1 Na2 O219 124.7(8) . 11_545 ?
O1W Na2 O120 105.7(8) . 14_544 ?
O1W Na2 O207 100.2(8) . . ?
O1W Na2 O219 75.9(8) . 11_545 ?
O120 Na2 O207 107.9(8) 14_544 . ?
O120 Na2 O219 117.0(8) 14_544 11_545 ?
O207 Na2 O219 134.4(9) . 11_545 ?
Na1 O1W Na2 91.0(9) . . ?
Na1 O2W Na1 110.0(19) . 7_655 ?
Na1 O2W O2W 72(2) . 7_655 ?
Na1 O2W O2W 72(2) 7_655 7_655 ?
C102 O101 C106 115.0(8) . . ?
O101 C102 H40A 109.2 . . ?
O101 C102 C103 111.2(10) . . ?
O101 C102 O209 107.7(10) . 4_655 ?
H40A C102 C103 109.2 . . ?
H40A C102 O209 109.2 . 4_655 ?
C103 C102 O209 110.4(9) . 4_655 ?
C102 C103 H10C 108.6 . . ?
C102 C103 C104 111.8(10) . . ?
C102 C103 O107 108.9(10) . . ?
H10C C103 C104 108.6 . . ?
H10C C103 O107 108.6 . . ?
C104 C103 O107 110.3(9) . . ?
C103 C104 H10D 108.4 . . ?
C103 C104 C105 109.3(9) . . ?
C103 C104 O108 111.3(9) . . ?
H10D C104 C105 108.4 . . ?
H10D C104 O108 108.4 . . ?
C105 C104 O108 110.9(9) . . ?
C104 C105 H10E 109.6 . . ?
C104 C105 C106 110.6(9) . . ?
C104 C105 O109 110.3(8) . . ?
H10E C105 C106 109.6 . . ?
H10E C105 O109 109.6 . . ?
C106 C105 O109 107.1(9) . . ?
O101 C106 C105 111.6(10) . . ?
O101 C106 H10F 110.8 . . ?
O101 C106 C110 104.2(10) . . ?
C105 C106 H10F 110.8 . . ?
C105 C106 C110 108.6(10) . . ?
H10F C106 C110 110.8 . . ?
Na1 O108 C104 126.3(8) . . ?
C105 O109 C202 114.2(8) . . ?
C106 C110 H11A 111.4 . . ?
C106 C110 H11B 111.4 . . ?
C106 C110 S111 101.9(10) . . ?
H11A C110 H11B 109.3 . . ?
H11A C110 S111 111.4 . . ?
H11B C110 S111 111.4 . . ?
C110 S111 C112 102.3(9) . . ?
S111 C112 C113 116.1(16) . . ?
S111 C112 C117 125.4(13) . . ?
C113 C112 C117 118.3(16) . . ?
C112 C113 H11C 118.5 . . ?
C112 C113 C114 122.9(19) . . ?
H11C C113 C114 118.5 . . ?
C113 C114 H11D 122.4 . . ?
C113 C114 C115 115.1(17) . . ?
H11D C114 C115 122.4 . . ?
C114 C115 C116 119.8(15) . . ?
C114 C115 C118 113.1(16) . . ?
C116 C115 C118 126.7(18) . . ?
C115 C116 H11E 119.6 . . ?
C115 C116 C117 121(2) . . ?
H11E C116 C117 119.6 . . ?
C112 C117 C116 119.6(17) . . ?
C112 C117 H11F 120.2 . . ?
C116 C117 H11F 120.2 . . ?
C115 C118 O119 108.7(18) . . ?
C115 C118 O120 117.4(19) . . ?
O119 C118 O120 133.7(18) . . ?
Na1 O119 C118 137.7(14) 14_544 . ?
Na2 O120 C118 103.8(15) 14_544 . ?
C202 O201 C206 116.7(7) . . ?
O109 C202 O201 110.9(9) . . ?
O109 C202 H20A 110.8 . . ?
O109 C202 C203 106.9(8) . . ?
O201 C202 H20A 110.8 . . ?
O201 C202 C203 106.6(9) . . ?
H20A C202 C203 110.8 . . ?
C202 C203 H20B 108.6 . . ?
C202 C203 C204 112.8(9) . . ?
C202 C203 O207 108.8(9) . . ?
H20B C203 C204 108.6 . . ?
H20B C203 O207 108.6 . . ?
C204 C203 O207 109.4(8) . . ?
C203 C204 H20C 108.8 . . ?
C203 C204 C205 108.1(8) . . ?
C203 C204 O208 111.5(8) . . ?
H20C C204 C205 108.8 . . ?
H20C C204 O208 108.8 . . ?
C205 C204 O208 110.7(8) . . ?
C204 C205 H20D 109.0 . . ?
C204 C205 C206 110.6(8) . . ?
C204 C205 O209 107.0(7) . . ?
H20D C205 C206 109.0 . . ?
H20D C205 O209 109.0 . . ?
C206 C205 O209 112.0(8) . . ?
O201 C206 C205 110.7(8) . . ?
O201 C206 H20E 109.5 . . ?
O201 C206 C210 106.8(8) . . ?
C205 C206 H20E 109.5 . . ?
C205 C206 C210 110.9(9) . . ?
H20E C206 C210 109.5 . . ?
Na2 O207 C203 106.4(7) . . ?
C102 O209 C205 116.9(7) 2_545 . ?
C206 C210 H21A 110.1 . . ?
C206 C210 H21B 110.1 . . ?
C206 C210 S211 107.9(8) . . ?
H21A C210 H21B 108.4 . . ?
H21A C210 S211 110.1 . . ?
H21B C210 S211 110.1 . . ?
C210 S211 C212 104.4(6) . . ?
S211 C212 C213 115.3(14) . . ?
S211 C212 C217 125.5(10) . . ?
C213 C212 C217 119.2(14) . . ?
C212 C213 H21C 118.6 . . ?
C212 C213 C214 122.9(18) . . ?
H21C C213 C214 118.6 . . ?
C213 C214 H21D 121.0 . . ?
C213 C214 C215 118.0(14) . . ?
H21D C214 C215 121.0 . . ?
C214 C215 C216 115.6(13) . . ?
C214 C215 C218 122.3(14) . . ?
C216 C215 C218 122.1(16) . . ?
C215 C216 H21E 116.8 . . ?
C215 C216 C217 126.4(18) . . ?
H21E C216 C217 116.8 . . ?
C212 C217 C216 117.6(14) . . ?
C212 C217 H21F 121.2 . . ?
C216 C217 H21F 121.2 . . ?
C215 C218 O219 111.8(16) . . ?
C215 C218 O220 117.2(17) . . ?
O219 C218 O220 130.2(17) . . ?
Na2 O219 C218 116.5(13) 11_544 . ?
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
Na1 Na1 3.54(6) 7_655 ?
Na1 Na2 3.69(4) . ?
Na1 O1W 2.77(3) . ?
Na1 O2W 2.16(5) . ?
Na1 O2W 2.17(4) 7_655 ?
Na1 O108 2.74(3) . ?
Na1 O119 2.82(3) 14_544 ?
Na2 O1W 2.38(2) . ?
Na2 O120 2.81(2) 14_544 ?
Na2 O207 2.66(2) . ?
Na2 O219 2.66(2) 11_545 ?
O2W Na1 2.17(4) 7_655 ?
O2W O2W 1.34(5) 7_655 ?
O101 C102 1.441(15) . ?
O101 C106 1.411(15) . ?
C102 H40A 1.0000 . ?
C102 C103 1.509(19) . ?
C102 O209 1.432(15) 4_655 ?
C103 H10C 1.0000 . ?
C103 C104 1.499(17) . ?
C103 O107 1.442(16) . ?
C104 H10D 1.0000 . ?
C104 C105 1.475(12) . ?
C104 O108 1.438(13) . ?
C105 H10E 1.0000 . ?
C105 C106 1.538(12) . ?
C105 O109 1.470(14) . ?
C106 H10F 1.0000 . ?
C106 C110 1.612(18) . ?
O109 C202 1.434(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 S111 1.823(15) . ?
S111 C112 1.795(15) . ?
C112 C113 1.29(2) . ?
C112 C117 1.30(2) . ?
C113 H11C 0.9500 . ?
C113 C114 1.468(19) . ?
C114 H11D 0.9500 . ?
C114 C115 1.36(2) . ?
C115 C116 1.29(2) . ?
C115 C118 1.533(15) . ?
C116 H11E 0.9500 . ?
C116 C117 1.42(2) . ?
C117 H11F 0.9500 . ?
C118 O119 1.29(2) . ?
C118 O120 1.19(2) . ?
O119 Na1 2.82(3) 14_544 ?
O120 Na2 2.81(2) 14_544 ?
O201 C202 1.423(14) . ?
O201 C206 1.376(13) . ?
C202 H20A 1.0000 . ?
C202 C203 1.546(15) . ?
C203 H20B 1.0000 . ?
C203 C204 1.494(16) . ?
C203 O207 1.417(13) . ?
C204 H20C 1.0000 . ?
C204 C205 1.518(11) . ?
C204 O208 1.420(12) . ?
C205 H20D 1.0000 . ?
C205 C206 1.510(11) . ?
C205 O209 1.446(12) . ?
C206 H20E 1.0000 . ?
C206 C210 1.575(14) . ?
O209 C102 1.432(15) 2_545 ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 S211 1.799(11) . ?
S211 C212 1.789(14) . ?
C212 C213 1.302(18) . ?
C212 C217 1.29(2) . ?
C213 H21C 0.9500 . ?
C213 C214 1.443(19) . ?
C214 H21D 0.9500 . ?
C214 C215 1.32(2) . ?
C215 C216 1.315(19) . ?
C215 C218 1.549(15) . ?
C216 H21E 0.9500 . ?
C216 C217 1.391(18) . ?
C217 H21F 0.9500 . ?
C218 O219 1.27(2) . ?
C218 O220 1.20(2) . ?
O219 Na2 2.66(2) 11_544 ?
O3S O3S 0.97(14) 16 ?
