#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308268.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_4308268
loop_
_publ_author_name
'Xin-Yi Wang'
'Rachelle Justice'
'Slavi C. Sevov'
_publ_section_title
;
Hydrogen-Bonded Metal-Complex Sulfonate (MCS) Inclusion Compounds: Effect
of the Guest Molecule on the Host Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4626
_journal_page_last               4631
_journal_paper_doi               10.1021/ic070324p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'3(C12 H8 O6 S2), 2(Co H18 N6), 2(C3 H6 O), 4(H2 O)'
_chemical_formula_sum            'C42 H80 Co2 N12 O24 S6'
_chemical_formula_weight         1447.40
_chemical_name_common            CoHA-BPDS-Acetone
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.1350(10)
_cell_angle_beta                 93.1870(10)
_cell_angle_gamma                96.4740(10)
_cell_formula_units_Z            1
_cell_length_a                   7.81110(10)
_cell_length_b                   13.1879(2)
_cell_length_c                   15.6203(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1563.77(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diomand
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41325
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+1.7146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                6236
_reflns_number_total             7164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070324p-file001_4.cif
_cod_data_source_block           COHA-BPDS-Acetone
_cod_database_code               4308268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.0000 0.5000 1.0000 0.01095(9) Uani 1 2 d S . .
Co2 Co 0.5000 0.0000 1.0000 0.01501(10) Uani 1 2 d S . .
S1 S 0.91601(7) 0.25865(4) 0.18083(3) 0.01898(12) Uani 1 1 d . . .
S2 S 0.93222(7) 0.13395(4) 0.83255(3) 0.01642(12) Uani 1 1 d . . .
S3 S 0.52449(6) 0.55918(4) 0.17453(3) 0.01468(11) Uani 1 1 d . . .
O1 O 0.7673(2) 0.31215(16) 0.16686(11) 0.0310(4) Uani 1 1 d . . .
O2 O 1.0772(2) 0.32281(12) 0.17212(10) 0.0201(3) Uani 1 1 d . . .
O3 O 0.9042(3) 0.15479(13) 0.12695(10) 0.0325(4) Uani 1 1 d . . .
O4 O 0.8757(2) 0.22393(12) 0.88840(10) 0.0231(3) Uani 1 1 d . . .
O5 O 0.8083(2) 0.04092(12) 0.82397(10) 0.0226(3) Uani 1 1 d . . .
O6 O 1.1065(2) 0.11624(15) 0.85928(11) 0.0281(4) Uani 1 1 d . . .
O7 O 0.40311(18) 0.63479(12) 0.16865(10) 0.0181(3) Uani 1 1 d . . .
O8 O 0.70097(19) 0.60174(13) 0.16478(10) 0.0211(3) Uani 1 1 d . . .
O9 O 0.4668(2) 0.46007(12) 0.11515(10) 0.0214(3) Uani 1 1 d . . .
O10 O 0.4216(4) 0.1549(3) 0.48011(18) 0.0853(10) Uani 1 1 d . . .
O1W O 0.3871(2) 0.24012(14) 0.13807(13) 0.0317(4) Uani 1 1 d D . .
H111 H 0.280(3) 0.261(3) 0.154(2) 0.057(10) Uiso 1 1 d D . .
H112 H 0.472(3) 0.296(2) 0.154(2) 0.054(10) Uiso 1 1 d D . .
O2W O 1.4397(2) 0.16353(14) 0.82424(13) 0.0310(4) Uani 1 1 d D . .
H211 H 1.489(4) 0.2323(18) 0.822(3) 0.073(12) Uiso 1 1 d D . .
H212 H 1.326(3) 0.170(3) 0.840(2) 0.064(11) Uiso 1 1 d D . .
N1 N -0.1349(2) 0.61769(13) 1.00423(11) 0.0160(3) Uani 1 1 d . . .
H1A H -0.2004 0.6097 0.9528 0.024 Uiso 1 1 calc R . .
H1B H -0.0618 0.6782 1.0129 0.024 Uiso 1 1 calc R . .
H1C H -0.2050 0.6197 1.0490 0.024 Uiso 1 1 calc R . .
N2 N -0.0367(2) 0.46751(13) 0.87157(11) 0.0141(3) Uani 1 1 d . . .
H2A H -0.1361 0.4232 0.8550 0.021 Uiso 1 1 calc R . .
H2B H 0.0539 0.4370 0.8487 0.021 Uiso 1 1 calc R . .
H2C H -0.0449 0.5273 0.8516 0.021 Uiso 1 1 calc R . .
N3 N -0.2126(2) 0.40913(13) 1.00893(11) 0.0146(3) Uani 1 1 d . . .
H3A H -0.3054 0.4440 1.0034 0.022 Uiso 1 1 calc R . .
H3B H -0.2085 0.3900 1.0619 0.022 Uiso 1 1 calc R . .
H3C H -0.2223 0.3513 0.9656 0.022 Uiso 1 1 calc R . .
N4 N 0.5822(3) 0.14296(14) 0.99275(12) 0.0209(4) Uani 1 1 d . . .
H4A H 0.5474 0.1546 0.9393 0.031 Uiso 1 1 calc R . .
H4B H 0.6996 0.1534 1.0004 0.031 Uiso 1 1 calc R . .
H4C H 0.5378 0.1877 1.0352 0.031 Uiso 1 1 calc R . .
N5 N 0.4564(2) -0.03957(15) 0.87225(11) 0.0192(4) Uani 1 1 d . . .
H5A H 0.5120 -0.0954 0.8519 0.029 Uiso 1 1 calc R . .
H5B H 0.4963 0.0149 0.8477 0.029 Uiso 1 1 calc R . .
H5C H 0.3408 -0.0565 0.8579 0.029 Uiso 1 1 calc R . .
N6 N 0.7374(3) -0.03495(16) 0.98952(12) 0.0234(4) Uani 1 1 d . . .
H6A H 0.7368 -0.1050 0.9836 0.035 Uiso 1 1 calc R . .
H6B H 0.8051 -0.0017 1.0384 0.035 Uiso 1 1 calc R . .
H6C H 0.7800 -0.0143 0.9417 0.035 Uiso 1 1 calc R . .
C1 C 0.9231(3) 0.24298(17) 0.29125(13) 0.0184(4) Uani 1 1 d . . .
C2 C 0.9824(4) 0.1559(2) 0.31282(15) 0.0326(6) Uani 1 1 d . . .
H2 H 1.0179 0.1039 0.2687 0.039 Uiso 1 1 calc R . .
C3 C 0.8712(4) 0.31860(19) 0.35523(15) 0.0288(5) Uani 1 1 d . . .
H3 H 0.8309 0.3787 0.3402 0.035 Uiso 1 1 calc R . .
C4 C 0.9900(4) 0.1448(2) 0.39962(15) 0.0319(6) Uani 1 1 d . . .
H4 H 1.0321 0.0851 0.4144 0.038 Uiso 1 1 calc R . .
C5 C 0.8783(4) 0.3064(2) 0.44171(16) 0.0293(5) Uani 1 1 d . . .
H5 H 0.8422 0.3585 0.4855 0.035 Uiso 1 1 calc R . .
C6 C 0.9373(3) 0.21906(17) 0.46509(13) 0.0179(4) Uani 1 1 d . . .
C7 C 0.9412(3) 0.20289(16) 0.55701(13) 0.0175(4) Uani 1 1 d . . .
C8 C 1.0718(3) 0.1552(2) 0.59058(15) 0.0244(5) Uani 1 1 d . . .
H8 H 1.1627 0.1358 0.5554 0.029 Uiso 1 1 calc R . .
C9 C 0.8120(3) 0.2331(2) 0.61054(16) 0.0311(6) Uani 1 1 d . . .
H9 H 0.7231 0.2677 0.5893 0.037 Uiso 1 1 calc R . .
C10 C 1.0720(3) 0.13542(18) 0.67494(14) 0.0219(5) Uani 1 1 d . . .
H10 H 1.1623 0.1026 0.6970 0.026 Uiso 1 1 calc R . .
C11 C 0.8113(3) 0.2134(2) 0.69478(16) 0.0318(6) Uani 1 1 d . . .
H11 H 0.7221 0.2342 0.7307 0.038 Uiso 1 1 calc R . .
C12 C 0.9403(3) 0.16366(16) 0.72637(13) 0.0164(4) Uani 1 1 d . . .
C13 C 0.5213(3) 0.53731(16) 0.28245(13) 0.0157(4) Uani 1 1 d . . .
C14 C 0.3853(3) 0.4748(2) 0.30435(15) 0.0340(6) Uani 1 1 d . . .
H14 H 0.2961 0.4412 0.2610 0.041 Uiso 1 1 calc R . .
C15 C 0.6486(4) 0.5862(3) 0.34506(18) 0.0582(11) Uani 1 1 d . . .
H15 H 0.7431 0.6298 0.3304 0.070 Uiso 1 1 calc R . .
C16 C 0.3779(3) 0.4606(2) 0.38976(15) 0.0342(6) Uani 1 1 d . . .
H16 H 0.2831 0.4168 0.4040 0.041 Uiso 1 1 calc R . .
C17 C 0.6384(5) 0.5715(3) 0.43068(18) 0.0668(13) Uani 1 1 d . . .
H17 H 0.7267 0.6063 0.4741 0.080 Uiso 1 1 calc R . .
C18 C 0.5041(3) 0.50807(17) 0.45440(13) 0.0186(4) Uani 1 1 d . . .
C19 C 0.5266(9) 0.0201(5) 0.3736(4) 0.111(2) Uani 1 1 d . . .
H19A H 0.5413 -0.0158 0.4224 0.167 Uiso 1 1 calc R . .
H19B H 0.6387 0.0347 0.3503 0.167 Uiso 1 1 calc R . .
H19C H 0.4463 -0.0243 0.3273 0.167 Uiso 1 1 calc R . .
C20 C 0.4313(8) 0.1811(4) 0.3361(3) 0.0981(18) Uani 1 1 d . . .
H20A H 0.3866 0.2466 0.3592 0.147 Uiso 1 1 calc R . .
H20B H 0.3496 0.1390 0.2893 0.147 Uiso 1 1 calc R . .
H20C H 0.5431 0.1961 0.3127 0.147 Uiso 1 1 calc R . .
C21 C 0.4530(4) 0.1237(3) 0.4062(2) 0.0549(9) Uani 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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 '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
N3 Co1 N3 180.00(10) . 2_567 ?
N3 Co1 N1 90.52(7) . 2_567 ?
N3 Co1 N1 89.48(7) 2_567 2_567 ?
N3 Co1 N1 89.48(7) . . ?
N3 Co1 N1 90.52(7) 2_567 . ?
N1 Co1 N1 179.998(1) 2_567 . ?
N3 Co1 N2 90.67(7) . . ?
N3 Co1 N2 89.33(7) 2_567 . ?
N1 Co1 N2 89.91(7) 2_567 . ?
N1 Co1 N2 90.09(7) . . ?
N3 Co1 N2 89.33(7) . 2_567 ?
N3 Co1 N2 90.67(7) 2_567 2_567 ?
N1 Co1 N2 90.09(7) 2_567 2_567 ?
N1 Co1 N2 89.91(7) . 2_567 ?
N2 Co1 N2 180.00(10) . 2_567 ?
N4 Co2 N4 180.0 . 2_657 ?
N4 Co2 N5 91.23(8) . . ?
N4 Co2 N5 88.77(8) 2_657 . ?
N4 Co2 N5 88.77(8) . 2_657 ?
N4 Co2 N5 91.23(8) 2_657 2_657 ?
N5 Co2 N5 180.00(11) . 2_657 ?
N4 Co2 N6 89.32(8) . . ?
N4 Co2 N6 90.68(8) 2_657 . ?
N5 Co2 N6 89.46(8) . . ?
N5 Co2 N6 90.54(8) 2_657 . ?
N4 Co2 N6 90.68(8) . 2_657 ?
N4 Co2 N6 89.32(8) 2_657 2_657 ?
N5 Co2 N6 90.54(8) . 2_657 ?
N5 Co2 N6 89.46(8) 2_657 2_657 ?
N6 Co2 N6 179.999(2) . 2_657 ?
O3 S1 O1 113.62(12) . . ?
O3 S1 O2 112.03(11) . . ?
O1 S1 O2 111.08(10) . . ?
O3 S1 C1 106.52(10) . . ?
O1 S1 C1 106.89(10) . . ?
O2 S1 C1 106.17(9) . . ?
O5 S2 O4 112.05(10) . . ?
O5 S2 O6 112.12(10) . . ?
O4 S2 O6 112.68(11) . . ?
O5 S2 C12 106.62(9) . . ?
O4 S2 C12 106.32(10) . . ?
O6 S2 C12 106.53(10) . . ?
O8 S3 O9 113.68(10) . . ?
O8 S3 O7 111.77(9) . . ?
O9 S3 O7 111.34(9) . . ?
O8 S3 C13 106.43(9) . . ?
O9 S3 C13 107.62(10) . . ?
O7 S3 C13 105.45(9) . . ?
H111 O1W H112 109(2) . . ?
H211 O2W H212 105(2) . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Co1 N2 H2A 109.5 . . ?
Co1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Co1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co2 N4 H4A 109.5 . . ?
Co2 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Co2 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co2 N5 H5A 109.5 . . ?
Co2 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co2 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co2 N6 H6A 109.5 . . ?
Co2 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
Co2 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C2 C1 C3 120.4(2) . . ?
C2 C1 S1 119.71(18) . . ?
C3 C1 S1 119.93(17) . . ?
C1 C2 C4 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C4 C2 H2 120.3 . . ?
C1 C3 C5 119.7(2) . . ?
C1 C3 H3 120.1 . . ?
C5 C3 H3 120.1 . . ?
C6 C4 C2 121.4(2) . . ?
C6 C4 H4 119.3 . . ?
C2 C4 H4 119.3 . . ?
C3 C5 C6 121.0(2) . . ?
C3 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C4 C6 C5 118.1(2) . . ?
C4 C6 C7 120.04(19) . . ?
C5 C6 C7 121.9(2) . . ?
C8 C7 C9 118.38(19) . . ?
C8 C7 C6 120.78(19) . . ?
C9 C7 C6 120.8(2) . . ?
C7 C8 C10 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C10 C8 H8 119.4 . . ?
C11 C9 C7 120.7(2) . . ?
C11 C9 H9 119.6 . . ?
C7 C9 H9 119.6 . . ?
C12 C10 C8 119.6(2) . . ?
C12 C10 H10 120.2 . . ?
C8 C10 H10 120.2 . . ?
C12 C11 C9 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C9 C11 H11 120.0 . . ?
C10 C12 C11 120.01(19) . . ?
C10 C12 S2 120.54(17) . . ?
C11 C12 S2 119.44(16) . . ?
C15 C13 C14 119.8(2) . . ?
C15 C13 S3 120.55(17) . . ?
C14 C13 S3 119.52(16) . . ?
C13 C14 C16 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C16 C14 H14 120.0 . . ?
C13 C15 C17 119.4(2) . . ?
C13 C15 H15 120.3 . . ?
C17 C15 H15 120.3 . . ?
C18 C16 C14 121.7(2) . . ?
C18 C16 H16 119.1 . . ?
C14 C16 H16 119.1 . . ?
C18 C17 C15 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C15 C17 H17 119.0 . . ?
C16 C18 C17 117.0(2) . . ?
C16 C18 C18 121.5(2) . 2_666 ?
C17 C18 C18 121.5(2) . 2_666 ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 C20 123.7(4) . . ?
O10 C21 C19 124.7(4) . . ?
C20 C21 C19 111.6(4) . . ?
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
Co1 N3 1.9632(17) . ?
Co1 N3 1.9632(17) 2_567 ?
Co1 N1 1.9648(17) 2_567 ?
Co1 N1 1.9648(17) . ?
Co1 N2 1.9663(16) . ?
Co1 N2 1.9664(16) 2_567 ?
Co2 N4 1.9486(18) . ?
Co2 N4 1.9486(18) 2_657 ?
Co2 N5 1.9628(18) . ?
Co2 N5 1.9628(18) 2_657 ?
Co2 N6 1.9684(19) . ?
Co2 N6 1.9684(19) 2_657 ?
S1 O3 1.4528(18) . ?
S1 O1 1.4530(18) . ?
S1 O2 1.4641(15) . ?
S1 C1 1.775(2) . ?
S2 O5 1.4541(16) . ?
S2 O4 1.4578(16) . ?
S2 O6 1.4592(17) . ?
S2 C12 1.779(2) . ?
S3 O8 1.4562(15) . ?
S3 O9 1.4575(16) . ?
S3 O7 1.4631(15) . ?
S3 C13 1.765(2) . ?
O10 C21 1.197(4) . ?
O1W H111 0.940(17) . ?
O1W H112 0.920(17) . ?
O2W H211 0.951(18) . ?
O2W H212 0.945(18) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
C1 C2 1.378(3) . ?
C1 C3 1.381(3) . ?
C2 C4 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.491(3) . ?
C7 C8 1.387(3) . ?
C7 C9 1.390(3) . ?
C8 C10 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C13 C15 1.365(3) . ?
C13 C14 1.370(3) . ?
C14 C16 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.374(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C18 1.484(4) 2_666 ?
C19 C21 1.549(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.459(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
