#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512094.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_4512094
loop_
_publ_author_name
'do Pim, Walace D.'
'Simões, Tatiana R. G.'
'Oliveira, Willian X. C.'
'Fernandes, Isabella R. A.'
'Pinheiro, Carlos B.'
'Lloret, Francesc'
'Julve, Miguel'
'Stumpf, Humberto O.'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Influence of Copper(II) and Nickel(II) Ions in the Topology of Systems
 Based on a Flexible Bis-Oxamate and Bipyridine Building Blocks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5929
_journal_paper_doi               10.1021/cg501134y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C28 H22 Cu N4 O6, C2 H6 O S, 3(H2 O)'
_chemical_formula_sum            'C30 H34 Cu N4 O10 S'
_chemical_formula_weight         706.21
_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'
_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                 107.356(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7575(6)
_cell_length_b                   15.2378(6)
_cell_length_c                   15.4772(7)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.4178
_cell_measurement_theta_min      2.8997
_cell_volume                     3096.8(2)
_computing_cell_refinement
;
'Sat Apr 06 22:58:01 2013'
;
_computing_data_collection
;
'Sat Apr 06 22:58:01 2013'
;
_computing_data_reduction
;
'Sat Apr 06 22:58:01 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21697
_diffrn_reflns_theta_full        66.31
_diffrn_reflns_theta_max         66.31
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Sat Apr 06 22:58:01 2013'
;
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.1630
_exptl_crystal_size_mid          0.1128
_exptl_crystal_size_min          0.0405
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1079P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                3665
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501134y_si_004.cif
_cod_data_source_block           Cuedbipy-chain
_cod_depositor_comments
'Adding full bibliography for 4512093--4512095.cif.'
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4512094
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_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
Cu1 Cu 0.58891(5) 0.31940(4) 0.19430(4) 0.0376(2) Uani 1 1 d . . .
O2 O 0.5032(2) 0.4061(2) 0.1106(2) 0.0454(8) Uani 1 1 d . . .
O4 O 0.3367(3) 0.1699(2) 0.1492(2) 0.0513(8) Uani 1 1 d . . .
O1 O 0.5745(2) 0.42840(18) 0.29211(18) 0.0366(7) Uani 1 1 d . . .
N3 N 0.4087(3) 0.1289(2) 0.0152(2) 0.0384(9) Uani 1 1 d . . .
H3 H 0.3513 0.1155 0.0231 0.046 Uiso 1 1 calc R . .
O6 O 0.5462(2) 0.2192(2) 0.0737(2) 0.0462(8) Uani 1 1 d . . .
O3 O 0.4199(3) 0.5337(3) 0.0988(2) 0.0614(10) Uani 1 1 d . . .
O5 O 0.4669(2) 0.2597(2) 0.2119(2) 0.0446(8) Uani 1 1 d . . .
N1 N 0.6901(3) 0.2465(2) 0.2869(2) 0.0341(8) Uani 1 1 d . . .
N2 N 0.7156(3) 0.3492(2) 0.1615(2) 0.0373(8) Uani 1 1 d . . .
N4 N 0.4959(3) 0.5618(2) 0.2788(2) 0.0398(9) Uani 1 1 d . . .
H4 H 0.4607 0.5987 0.2399 0.048 Uiso 1 1 calc R . .
C6 C 0.7994(3) 0.3031(3) 0.2068(3) 0.0360(10) Uani 1 1 d . . .
C4 C 0.8650(4) 0.2042(3) 0.3442(3) 0.0411(11) Uani 1 1 d . . .
H4A H 0.9312 0.2074 0.3406 0.049 Uiso 1 1 calc R . .
C26 C 0.4295(3) 0.0873(3) -0.0592(3) 0.0365(10) Uani 1 1 d . . .
C7 C 0.8876(4) 0.3054(3) 0.1805(3) 0.0449(11) Uani 1 1 d . . .
H7 H 0.9452 0.2745 0.2131 0.054 Uiso 1 1 calc R . .
C19 C 0.7112(3) 0.5860(3) 0.3877(3) 0.0389(10) Uani 1 1 d . . .
H19A H 0.7560 0.6366 0.4009 0.047 Uiso 1 1 calc R . .
H19B H 0.6865 0.5791 0.3225 0.047 Uiso 1 1 calc R . .
C20 C 0.2715(3) -0.0036(3) -0.0700(3) 0.0382(10) Uani 1 1 d . . .
H20A H 0.2250 0.0459 -0.0815 0.046 Uiso 1 1 calc R . .
H20B H 0.2964 -0.0118 -0.0050 0.046 Uiso 1 1 calc R . .
C13 C 0.5218(3) 0.5866(3) 0.3728(3) 0.0401(10) Uani 1 1 d . . .
C21 C 0.3614(3) 0.0197(3) -0.1038(3) 0.0359(9) Uani 1 1 d . . .
C16 C 0.5606(5) 0.6477(4) 0.5481(4) 0.0603(15) Uani 1 1 d . . .
H16 H 0.5740 0.6686 0.6069 0.072 Uiso 1 1 calc R . .
C5 C 0.7860(3) 0.2498(3) 0.2827(3) 0.0329(9) Uani 1 1 d . . .
C28 C 0.4178(3) 0.2064(3) 0.1516(3) 0.0419(11) Uani 1 1 d . . .
C11 C 0.4770(3) 0.4762(3) 0.1417(3) 0.0419(11) Uani 1 1 d . . .
C9 C 0.8040(4) 0.4008(4) 0.0609(3) 0.0560(14) Uani 1 1 d . . .
H9 H 0.8044 0.4351 0.0113 0.067 Uiso 1 1 calc R . .
C8 C 0.8885(4) 0.3537(4) 0.1061(4) 0.0569(14) Uani 1 1 d . . .
H8 H 0.9461 0.3544 0.0864 0.068 Uiso 1 1 calc R . .
C3 C 0.8433(4) 0.1545(3) 0.4103(3) 0.0474(12) Uani 1 1 d . . .
H3A H 0.8947 0.1237 0.4520 0.057 Uiso 1 1 calc R . .
C18 C 0.6226(3) 0.6015(3) 0.4237(3) 0.0391(10) Uani 1 1 d . . .
C14 C 0.4425(4) 0.6019(3) 0.4091(4) 0.0530(13) Uani 1 1 d . . .
H14 H 0.3758 0.5919 0.3739 0.064 Uiso 1 1 calc R . .
C23 C 0.4633(4) 0.0002(3) -0.2054(3) 0.0472(11) Uani 1 1 d . . .
H23 H 0.4742 -0.0285 -0.2547 0.057 Uiso 1 1 calc R . .
C10 C 0.7181(4) 0.3972(3) 0.0896(3) 0.0466(12) Uani 1 1 d . . .
H10 H 0.6606 0.4289 0.0582 0.056 Uiso 1 1 calc R . .
C12 C 0.5212(3) 0.4873(3) 0.2465(3) 0.0373(10) Uani 1 1 d . . .
C17 C 0.6389(4) 0.6326(3) 0.5120(3) 0.0501(12) Uani 1 1 d . . .
H17 H 0.7053 0.6435 0.5476 0.060 Uiso 1 1 calc R . .
C27 C 0.4651(3) 0.1861(3) 0.0749(3) 0.0394(10) Uani 1 1 d . . .
C2 C 0.7448(4) 0.1508(3) 0.4138(3) 0.0491(12) Uani 1 1 d . . .
H2 H 0.7287 0.1166 0.4575 0.059 Uiso 1 1 calc R . .
C1 C 0.6690(4) 0.1985(3) 0.3515(3) 0.0422(11) Uani 1 1 d . . .
H1 H 0.6026 0.1969 0.3549 0.051 Uiso 1 1 calc R . .
C25 C 0.5127(4) 0.1089(3) -0.0877(3) 0.0455(12) Uani 1 1 d . . .
H25 H 0.5568 0.1531 -0.0583 0.055 Uiso 1 1 calc R . .
C22 C 0.3810(4) -0.0215(3) -0.1774(3) 0.0428(11) Uani 1 1 d . . .
H22 H 0.3368 -0.0650 -0.2083 0.051 Uiso 1 1 calc R . .
C24 C 0.5305(4) 0.0650(3) -0.1602(3) 0.0487(12) Uani 1 1 d . . .
H24 H 0.5873 0.0788 -0.1785 0.058 Uiso 1 1 calc R . .
C15 C 0.4615(5) 0.6314(4) 0.4962(5) 0.0662(17) Uani 1 1 d . . .
H15 H 0.4080 0.6404 0.5202 0.079 Uiso 1 1 calc R . .
O7 O 0.3734(3) 0.7016(3) 0.1585(3) 0.0620(10) Uani 1 1 d D . .
O9 O 0.1863(4) 0.6711(7) 0.1795(4) 0.137(3) Uani 1 1 d D . .
S1A S 0.2236(2) 0.40072(14) 0.14170(14) 0.0364(8) Uiso 0.571(8) 1 d PG A 1
O10A O 0.1273(3) 0.4356(3) 0.0736(3) 0.058(2) Uiso 0.571(8) 1 d PG A 1
C29A C 0.2553(6) 0.4771(4) 0.2299(3) 0.069(3) Uiso 0.571(8) 1 d PG A 1
H29A H 0.2849 0.5281 0.2113 0.103 Uiso 0.571(8) 1 calc PR A 1
H29B H 0.3034 0.4515 0.2820 0.103 Uiso 0.571(8) 1 calc PR A 1
H29C H 0.1950 0.4938 0.2449 0.103 Uiso 0.571(8) 1 calc PR A 1
C30A C 0.1834(5) 0.3118(4) 0.1962(5) 0.065(3) Uiso 0.571(8) 1 d PG A 1
H30A H 0.1244 0.3288 0.2130 0.098 Uiso 0.571(8) 1 calc PR A 1
H30B H 0.2372 0.2959 0.2495 0.098 Uiso 0.571(8) 1 calc PR A 1
H30C H 0.1670 0.2626 0.1558 0.098 Uiso 0.571(8) 1 calc PR A 1
S1B S 0.1919(8) 0.4123(6) 0.1329(5) 0.117(3) Uiso 0.429(8) 1 d P A 2
O10B O 0.1211(8) 0.4705(7) 0.1470(7) 0.076(3) Uiso 0.429(8) 1 d P A 2
C30B C 0.1489(10) 0.3015(9) 0.1248(9) 0.057(3) Uiso 0.429(8) 1 d P A 2
H30D H 0.1192 0.2897 0.1725 0.085 Uiso 0.429(8) 1 calc PR A 2
H30E H 0.2054 0.2627 0.1304 0.085 Uiso 0.429(8) 1 calc PR A 2
H30F H 0.0987 0.2924 0.0673 0.085 Uiso 0.429(8) 1 calc PR A 2
C29B C 0.2906(10) 0.3995(9) 0.2429(9) 0.062(4) Uiso 0.429(8) 1 d P A 2
H29D H 0.3229 0.4551 0.2617 0.093 Uiso 0.429(8) 1 calc PR A 2
H29E H 0.3406 0.3578 0.2370 0.093 Uiso 0.429(8) 1 calc PR A 2
H29F H 0.2598 0.3790 0.2872 0.093 Uiso 0.429(8) 1 calc PR A 2
H7A H 0.377(5) 0.667(4) 0.113(4) 0.093 Uiso 1 1 d D . .
H9B H 0.137(4) 0.636(4) 0.146(4) 0.093 Uiso 1 1 d D . .
H9A H 0.163(5) 0.682(5) 0.227(3) 0.093 Uiso 1 1 d D . .
H7B H 0.312(3) 0.692(5) 0.164(5) 0.093 Uiso 1 1 d D . .
O8 O -0.0141(6) 0.4116(5) -0.0816(5) 0.125(2) Uani 1 1 d D . .
H8A H 0.033(7) 0.420(7) -0.026(5) 0.188 Uiso 1 1 d D . .
H8B H -0.049(8) 0.465(5) -0.081(5) 0.188 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O2 Cu1 O5 91.84(14) . .
O2 Cu1 N1 171.35(13) . .
O5 Cu1 N1 94.77(14) . .
O2 Cu1 N2 94.38(14) . .
O5 Cu1 N2 164.93(15) . .
N1 Cu1 N2 80.57(14) . .
O2 Cu1 O1 78.26(12) . .
O5 Cu1 O1 89.91(12) . .
N1 Cu1 O1 96.15(12) . .
N2 Cu1 O1 104.78(13) . .
O2 Cu1 O6 87.41(12) . .
O5 Cu1 O6 77.93(12) . .
N1 Cu1 O6 99.42(13) . .
N2 Cu1 O6 88.64(13) . .
O1 Cu1 O6 160.94(11) . .
C11 O2 Cu1 119.7(3) . .
C12 O1 Cu1 107.6(3) . .
C27 N3 C26 129.6(4) . .
C27 N3 H3 115.2 . .
C26 N3 H3 115.2 . .
C27 O6 Cu1 105.6(3) . .
C28 O5 Cu1 118.4(3) . .
C1 N1 C5 119.5(4) . .
C1 N1 Cu1 125.2(3) . .
C5 N1 Cu1 115.3(3) . .
C10 N2 C6 119.0(4) . .
C10 N2 Cu1 124.9(3) . .
C6 N2 Cu1 114.9(3) . .
C12 N4 C13 126.2(4) . .
C12 N4 H4 116.9 . .
C13 N4 H4 116.9 . .
N2 C6 C7 121.2(4) . .
N2 C6 C5 113.9(4) . .
C7 C6 C5 124.8(4) . .
C3 C4 C5 118.9(5) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C25 C26 N3 122.7(4) . .
C25 C26 C21 120.3(4) . .
N3 C26 C21 117.0(4) . .
C8 C7 C6 119.1(5) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C18 C19 C20 111.4(4) . 4_666
C18 C19 H19A 109.3 . .
C20 C19 H19A 109.3 4_666 .
C18 C19 H19B 109.3 . .
C20 C19 H19B 109.3 4_666 .
H19A C19 H19B 108.0 . .
C21 C20 C19 115.8(4) . 4_565
C21 C20 H20A 108.3 . .
C19 C20 H20A 108.3 4_565 .
C21 C20 H20B 108.3 . .
C19 C20 H20B 108.3 4_565 .
H20A C20 H20B 107.4 . .
C14 C13 C18 120.9(5) . .
C14 C13 N4 117.7(4) . .
C18 C13 N4 121.2(4) . .
C22 C21 C26 117.5(4) . .
C22 C21 C20 123.4(4) . .
C26 C21 C20 119.2(4) . .
C17 C16 C15 119.4(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
N1 C5 C4 121.6(4) . .
N1 C5 C6 114.6(3) . .
C4 C5 C6 123.8(4) . .
O4 C28 O5 125.9(5) . .
O4 C28 C27 118.0(4) . .
O5 C28 C27 116.1(4) . .
O3 C11 O2 127.0(4) . .
O3 C11 C12 118.2(5) . .
O2 C11 C12 114.8(4) . .
C8 C9 C10 119.5(5) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C7 C8 C9 119.5(5) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C4 C3 C2 119.2(4) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C13 C18 C17 116.7(4) . .
C13 C18 C19 123.0(4) . .
C17 C18 C19 120.2(4) . .
C15 C14 C13 120.7(5) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C22 C23 C24 120.1(5) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
N2 C10 C9 121.6(5) . .
N2 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
O1 C12 N4 125.6(4) . .
O1 C12 C11 119.6(4) . .
N4 C12 C11 114.7(4) . .
C16 C17 C18 122.5(5) . .
C16 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
O6 C27 N3 126.9(5) . .
O6 C27 C28 121.4(4) . .
N3 C27 C28 111.8(4) . .
C3 C2 C1 119.6(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
N1 C1 C2 121.1(5) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C26 C25 C24 120.3(4) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C23 C22 C21 122.0(4) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C23 C24 C25 119.7(5) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C14 C15 C16 119.8(5) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
H7A O7 H7B 105(5) . .
H9B O9 H9A 100(4) . .
O10A S1A C29A 105.7 . .
O10A S1A C30A 105.4 . .
C29A S1A C30A 100.2 . .
O10B S1B C30B 112.6(9) . .
O10B S1B C29B 106.3(8) . .
C30B S1B C29B 95.9(7) . .
S1B C30B H30D 109.5 . .
S1B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
S1B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
S1B C29B H29D 109.5 . .
S1B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
S1B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
H8A O8 H8B 95(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.976(3) .
Cu1 O5 1.998(3) .
Cu1 N1 2.009(3) .
Cu1 N2 2.007(4) .
Cu1 O1 2.295(3) .
Cu1 O6 2.346(3) .
O2 C11 1.268(6) .
O4 C28 1.237(6) .
O1 C12 1.238(5) .
N3 C27 1.336(6) .
N3 C26 1.417(6) .
N3 H3 0.8600 .
O6 C27 1.230(5) .
O3 C11 1.231(6) .
O5 C28 1.269(5) .
N1 C1 1.340(6) .
N1 C5 1.341(6) .
N2 C10 1.341(6) .
N2 C6 1.354(6) .
N4 C12 1.327(6) .
N4 C13 1.442(6) .
N4 H4 0.8600 .
C6 C7 1.390(7) .
C6 C5 1.484(6) .
C4 C3 1.374(7) .
C4 C5 1.399(6) .
C4 H4A 0.9300 .
C26 C25 1.383(7) .
C26 C21 1.424(6) .
C7 C8 1.370(7) .
C7 H7 0.9300 .
C19 C18 1.502(7) .
C19 C20 1.539(6) 4_666
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.522(6) .
C20 C19 1.539(6) 4_565
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C13 C14 1.387(7) .
C13 C18 1.394(6) .
C21 C22 1.395(7) .
C16 C17 1.372(8) .
C16 C15 1.383(9) .
C16 H16 0.9300 .
C28 C27 1.546(7) .
C11 C12 1.562(6) .
C9 C8 1.368(9) .
C9 C10 1.382(8) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C3 C2 1.375(8) .
C3 H3A 0.9300 .
C18 C17 1.401(7) .
C14 C15 1.370(9) .
C14 H14 0.9300 .
C23 C22 1.368(7) .
C23 C24 1.391(7) .
C23 H23 0.9300 .
C10 H10 0.9300 .
C17 H17 0.9300 .
C2 C1 1.395(7) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C25 C24 1.390(8) .
C25 H25 0.9300 .
C22 H22 0.9300 .
C24 H24 0.9300 .
C15 H15 0.9300 .
O7 H7A 0.89(2) .
O7 H7B 0.89(2) .
O9 H9B 0.90(2) .
O9 H9A 0.90(2) .
S1A O10A 1.5216 .
S1A C29A 1.7481 .
S1A C30A 1.7691 .
C29A H29A 0.9600 .
C29A H29B 0.9600 .
C29A H29C 0.9600 .
C30A H30A 0.9600 .
C30A H30B 0.9600 .
C30A H30C 0.9600 .
S1B O10B 1.383(14) .
S1B C30B 1.780(15) .
S1B C29B 1.845(16) .
C30B H30D 0.9600 .
C30B H30E 0.9600 .
C30B H30F 0.9600 .
C29B H29D 0.9600 .
C29B H29E 0.9600 .
C29B H29F 0.9600 .
O8 H8A 0.92(2) .
O8 H8B 0.94(2) .
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
O8 H8A O10A 0.92(2) 1.71(2) 2.627(8) 176(13) .
O8 H8A O10B 0.92(2) 2.70(4) 3.586(13) 161(9) .
O7 H7B O9 0.89(2) 1.84(2) 2.729(7) 178(7) .
O7 H7A O3 0.89(2) 2.15(6) 2.857(6) 136(7) .
N4 H4 O7 0.86 2.14 2.995(5) 172.3 .
O9 H9A O4 0.90(2) 1.92(4) 2.761(6) 154(7) 2
O9 H9B O8 0.90(2) 1.83(3) 2.712(10) 165(7) 3_565
O8 H8B O10A 0.94(2) 1.89(3) 2.824(16) 174(12) 3_565
O8 H8B O10B 0.94(2) 1.55(4) 2.351(14) 140(7) 3_565
C1 H1 O8 0.93 2.69 3.433(9) 137.7 4_666
C8 H8 O8 0.93 2.94 3.652(9) 133.9 1_655
C10 H10 O3 0.93 2.42 3.148(5) 135.2 3_665
