#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104750.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_7104750
loop_
_publ_author_name
'Knight, Lisa K'
'Vukotic, V Nicholas'
'Viljoen, Elizabeth'
'Caputo, Christopher B'
'Loeb, Stephen J'
_publ_section_title
;
 Eliminating the need for independent counterions in the construction
 of metal-organic rotaxane frameworks (MORFs).
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5585
_journal_page_last               5587
_journal_paper_doi               10.1039/b911889f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C79 H85 Cu2 N5 O25 S2'
_chemical_formula_weight         1695.72
_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                103.580(3)
_cell_angle_beta                 98.407(3)
_cell_angle_gamma                104.257(3)
_cell_formula_units_Z            1
_cell_length_a                   10.756(3)
_cell_length_b                   11.397(3)
_cell_length_c                   17.365(5)
_cell_measurement_reflns_used    7125
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.5
_cell_volume                     1957.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                4675
_reflns_number_total             6873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911889f.txt
_cod_data_source_block           ln2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104750
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
Cu1 Cu 0.06040(5) 0.07581(4) 0.07277(3) 0.01814(17) Uani 1 1 d . . .
O1 O -0.0284(3) -0.0579(3) 0.11626(17) 0.0288(7) Uani 1 1 d . . .
O2 O -0.1318(3) -0.1855(3) -0.00742(17) 0.0277(7) Uani 1 1 d . . .
O3 O 0.2020(3) -0.0024(3) 0.06048(17) 0.0279(7) Uani 1 1 d . . .
O4 O 0.0999(3) -0.1269(3) -0.06377(16) 0.0271(7) Uani 1 1 d . . .
N1 N 0.1578(3) 0.2214(3) 0.18649(19) 0.0211(8) Uani 1 1 d . . .
N2 N 0.4577(3) 0.8240(3) 0.4572(2) 0.0228(8) Uani 1 1 d . . .
C1 C 0.0897(4) 0.2776(4) 0.2338(2) 0.0266(10) Uani 1 1 d . . .
H1A H -0.0011 0.2369 0.2273 0.032 Uiso 1 1 calc R . .
C2 C 0.1463(4) 0.3936(4) 0.2925(2) 0.0253(10) Uani 1 1 d . . .
H2A H 0.0950 0.4305 0.3254 0.030 Uiso 1 1 calc R . .
C3 C 0.2770(4) 0.4537(4) 0.3020(2) 0.0212(9) Uani 1 1 d . . .
C4 C 0.3507(4) 0.3925(4) 0.2564(2) 0.0258(10) Uani 1 1 d . . .
H4A H 0.4428 0.4286 0.2639 0.031 Uiso 1 1 calc R . .
C5 C 0.2858(4) 0.2775(4) 0.2000(2) 0.0228(10) Uani 1 1 d . . .
H5A H 0.3361 0.2359 0.1688 0.027 Uiso 1 1 calc R . .
C6 C 0.3394(4) 0.5837(4) 0.3573(2) 0.0223(10) Uani 1 1 d . . .
C7 C 0.3126(4) 0.6205(4) 0.4335(3) 0.0265(10) Uani 1 1 d . . .
H7A H 0.2524 0.5626 0.4518 0.032 Uiso 1 1 calc R . .
C8 C 0.3738(4) 0.7415(4) 0.4825(3) 0.0281(11) Uani 1 1 d . . .
H8A H 0.3561 0.7665 0.5350 0.034 Uiso 1 1 calc R . .
C9 C 0.4823(4) 0.7915(4) 0.3826(2) 0.0265(10) Uani 1 1 d . . .
H9A H 0.5409 0.8517 0.3650 0.032 Uiso 1 1 calc R . .
C10 C 0.4238(4) 0.6728(4) 0.3321(3) 0.0279(10) Uani 1 1 d . . .
H10A H 0.4409 0.6511 0.2792 0.034 Uiso 1 1 calc R . .
C11 C 0.5295(4) 0.9524(3) 0.5125(2) 0.0250(10) Uani 1 1 d . . .
H11A H 0.6235 0.9732 0.5100 0.030 Uiso 1 1 calc R . .
H11B H 0.5233 0.9542 0.5691 0.030 Uiso 1 1 calc R . .
C12 C -0.1105(4) -0.1565(4) 0.0685(3) 0.0231(10) Uani 1 1 d . . .
C13 C -0.1902(4) -0.2438(4) 0.1068(3) 0.0266(10) Uani 1 1 d . . .
C14 C -0.2700(5) -0.3628(4) 0.0593(3) 0.0374(12) Uani 1 1 d . . .
H14A H -0.2700 -0.3903 0.0033 0.045 Uiso 1 1 calc R . .
C15 C -0.3489(5) -0.4400(5) 0.0945(4) 0.0512(15) Uani 1 1 d . . .
H15A H -0.4017 -0.5219 0.0628 0.061 Uiso 1 1 calc R . .
C16 C -0.3516(6) -0.3996(6) 0.1746(4) 0.0579(17) Uani 1 1 d . . .
H16A H -0.4076 -0.4532 0.1978 0.069 Uiso 1 1 calc R . .
C17 C -0.2749(5) -0.2829(5) 0.2220(3) 0.0488(14) Uani 1 1 d . . .
H17A H -0.2770 -0.2554 0.2777 0.059 Uiso 1 1 calc R . .
C18 C -0.1944(5) -0.2059(5) 0.1874(3) 0.0373(12) Uani 1 1 d . . .
H18A H -0.1408 -0.1249 0.2200 0.045 Uiso 1 1 calc R . .
C19 C 0.1967(4) -0.0840(4) -0.0039(2) 0.0208(9) Uani 1 1 d . . .
C20 C 0.3126(4) -0.1313(4) -0.0119(2) 0.0206(9) Uani 1 1 d . . .
C21 C 0.4130(4) -0.1063(4) 0.0543(3) 0.0293(11) Uani 1 1 d . . .
H21A H 0.4068 -0.0598 0.1059 0.035 Uiso 1 1 calc R . .
C22 C 0.5213(4) -0.1468(4) 0.0472(3) 0.0351(12) Uani 1 1 d . . .
H22A H 0.5890 -0.1295 0.0936 0.042 Uiso 1 1 calc R . .
C23 C 0.5318(4) -0.2128(4) -0.0277(3) 0.0296(11) Uani 1 1 d . . .
H23A H 0.6075 -0.2401 -0.0333 0.036 Uiso 1 1 calc R . .
C24 C 0.4318(4) -0.2394(4) -0.0948(3) 0.0274(10) Uani 1 1 d . . .
H24A H 0.4390 -0.2845 -0.1466 0.033 Uiso 1 1 calc R . .
C25 C 0.3226(4) -0.2006(4) -0.0866(3) 0.0246(10) Uani 1 1 d . . .
H25A H 0.2530 -0.2214 -0.1325 0.030 Uiso 1 1 calc R . .
S1 S 0.23962(13) -0.44738(13) -0.35228(8) 0.0445(4) Uani 1 1 d . . .
O5 O 0.3316(4) -0.5163(4) -0.3743(3) 0.0904(15) Uani 1 1 d . . .
O6 O 0.2935(4) -0.3587(4) -0.2745(2) 0.0792(15) Uani 1 1 d . . .
O7 O 0.1922(4) -0.3961(4) -0.4140(2) 0.0697(13) Uani 1 1 d . . .
O8 O -0.1439(3) -0.8573(3) -0.46788(17) 0.0416(9) Uani 1 1 d . . .
O9 O -0.3098(3) -0.9627(3) -0.62901(17) 0.0371(8) Uani 1 1 d . . .
O10 O -0.5587(3) -1.0184(3) -0.72081(18) 0.0319(7) Uani 1 1 d . . .
O11 O -0.7988(3) -1.1449(3) -0.67304(17) 0.0357(8) Uani 1 1 d . . .
C26 C -0.1011(4) -0.7561(4) -0.3282(3) 0.0292(11) Uani 1 1 d . . .
C27 C -0.0301(4) -0.6563(4) -0.2618(3) 0.0304(11) Uani 1 1 d . . .
H27A H -0.0520 -0.6530 -0.2104 0.036 Uiso 1 1 calc R . .
C28 C 0.0718(4) -0.5617(4) -0.2684(3) 0.0298(11) Uani 1 1 d . . .
H28A H 0.1204 -0.4950 -0.2215 0.036 Uiso 1 1 calc R . .
C29 C 0.1035(4) -0.5628(4) -0.3421(3) 0.0337(11) Uani 1 1 d . . .
C30 C 0.0315(4) -0.6599(5) -0.4101(3) 0.0379(12) Uani 1 1 d . . .
H30A H 0.0516 -0.6598 -0.4615 0.045 Uiso 1 1 calc R . .
C31 C -0.0691(4) -0.7571(5) -0.4038(3) 0.0347(12) Uani 1 1 d . . .
C32 C -0.0978(5) -0.8680(6) -0.5429(3) 0.0557(16) Uani 1 1 d . . .
H32A H -0.0972 -0.7921 -0.5614 0.067 Uiso 1 1 calc R . .
H32B H -0.0071 -0.8748 -0.5342 0.067 Uiso 1 1 calc R . .
C33 C -0.1839(5) -0.9784(5) -0.6030(3) 0.0537(15) Uani 1 1 d . . .
H33A H -0.1435 -0.9969 -0.6504 0.064 Uiso 1 1 calc R . .
H33B H -0.1954 -1.0513 -0.5802 0.064 Uiso 1 1 calc R . .
C34 C -0.3306(4) -0.9313(5) -0.7038(3) 0.0352(12) Uani 1 1 d . . .
H34A H -0.3279 -1.0016 -0.7489 0.042 Uiso 1 1 calc R . .
H34B H -0.2603 -0.8551 -0.7016 0.042 Uiso 1 1 calc R . .
C35 C -0.4602(4) -0.9074(4) -0.7180(3) 0.0323(11) Uani 1 1 d . . .
H35A H -0.4624 -0.8358 -0.6737 0.039 Uiso 1 1 calc R . .
H35B H -0.4758 -0.8859 -0.7699 0.039 Uiso 1 1 calc R . .
C36 C -0.6879(4) -1.0077(4) -0.7417(3) 0.0331(11) Uani 1 1 d . . .
H36A H -0.6986 -0.9837 -0.7929 0.040 Uiso 1 1 calc R . .
H36B H -0.7015 -0.9411 -0.6985 0.040 Uiso 1 1 calc R . .
C37 C -0.7867(4) -1.1303(4) -0.7516(3) 0.0333(11) Uani 1 1 d . . .
H37A H -0.8726 -1.1323 -0.7824 0.040 Uiso 1 1 calc R . .
H37B H -0.7587 -1.2005 -0.7823 0.040 Uiso 1 1 calc R . .
O1M O 0.2826(4) -0.7557(4) -0.4756(3) 0.0669(12) Uani 1 1 d . . .
H1MD H 0.2968 -0.6849 -0.4409 0.080 Uiso 1 1 d R . .
C1M C 0.2670(8) -0.7390(8) -0.5525(4) 0.094(3) Uani 1 1 d . . .
H1MA H 0.2012 -0.6940 -0.5592 0.113 Uiso 1 1 calc R . .
H1MB H 0.2377 -0.8214 -0.5932 0.113 Uiso 1 1 calc R . .
H1MC H 0.3510 -0.6896 -0.5594 0.113 Uiso 1 1 calc R . .
O1DA O -0.7367(13) -1.4258(10) -0.8587(6) 0.086(4) Uani 0.50 1 d P A -1
N1DA N -0.9226(12) -1.4811(11) -0.9549(7) 0.071(3) Uani 0.50 1 d P A -1
C1DA C -0.9388(12) -1.4112(8) -1.0135(9) 0.196(7) Uani 1 1 d . A -1
H1DA H -1.0278 -1.4466 -1.0476 0.295 Uiso 1 1 calc R A -1
H1DB H -0.8744 -1.4171 -1.0477 0.295 Uiso 1 1 calc R A -1
H1DC H -0.9251 -1.3224 -0.9849 0.295 Uiso 1 1 calc R A -1
C2DA C -0.845(3) -1.503(2) -0.8927(13) 0.043(6) Uani 0.25 1 d P A -1
H2DA H -0.8744 -1.5773 -0.8760 0.052 Uiso 0.25 1 calc PR A -1
C2DB C -0.774(3) -1.405(3) -0.912(2) 0.082(9) Uani 0.25 1 d P B -2
H2DB H -0.7216 -1.3453 -0.9340 0.098 Uiso 0.25 1 d PR B -2
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'
Cu Cu 0.3201 1.2651 '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
O4 Cu1 O3 167.99(11) 2 . ?
O4 Cu1 O1 87.87(12) 2 . ?
O3 Cu1 O1 90.16(12) . . ?
O4 Cu1 O2 91.00(12) 2 2 ?
O3 Cu1 O2 88.54(12) . 2 ?
O1 Cu1 O2 168.36(11) . 2 ?
O4 Cu1 N1 93.82(12) 2 . ?
O3 Cu1 N1 98.19(12) . . ?
O1 Cu1 N1 99.17(12) . . ?
O2 Cu1 N1 92.46(12) 2 . ?
O4 Cu1 Cu1 82.19(8) 2 2 ?
O3 Cu1 Cu1 85.88(8) . 2 ?
O1 Cu1 Cu1 87.07(9) . 2 ?
O2 Cu1 Cu1 81.31(9) 2 2 ?
N1 Cu1 Cu1 172.50(9) . 2 ?
C12 O1 Cu1 119.5(3) . . ?
C12 O2 Cu1 125.9(3) . 2 ?
C19 O3 Cu1 121.4(3) . . ?
C19 O4 Cu1 126.2(3) . 2 ?
C5 N1 C1 117.1(3) . . ?
C5 N1 Cu1 119.3(3) . . ?
C1 N1 Cu1 121.5(3) . . ?
C8 N2 C9 120.7(3) . . ?
C8 N2 C11 120.3(3) . . ?
C9 N2 C11 118.9(3) . . ?
N1 C1 C2 122.8(4) . . ?
C3 C2 C1 119.1(4) . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 C6 121.4(4) . . ?
C4 C3 C6 120.0(4) . . ?
C5 C4 C3 117.9(4) . . ?
N1 C5 C4 124.3(4) . . ?
C10 C6 C7 118.1(4) . . ?
C10 C6 C3 120.0(3) . . ?
C7 C6 C3 121.9(4) . . ?
C8 C7 C6 119.5(4) . . ?
N2 C8 C7 120.8(4) . . ?
N2 C9 C10 120.4(4) . . ?
C9 C10 C6 120.4(4) . . ?
N2 C11 C11 109.4(4) . 2_676 ?
O2 C12 O1 125.7(4) . . ?
O2 C12 C13 118.0(4) . . ?
O1 C12 C13 116.3(4) . . ?
C18 C13 C14 118.8(4) . . ?
C18 C13 C12 121.1(4) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 119.5(5) . . ?
C16 C15 C14 120.4(5) . . ?
C15 C16 C17 121.0(5) . . ?
C16 C17 C18 118.9(5) . . ?
C13 C18 C17 121.5(5) . . ?
O3 C19 O4 124.3(4) . . ?
O3 C19 C20 118.5(3) . . ?
O4 C19 C20 117.2(4) . . ?
C21 C20 C25 118.4(4) . . ?
C21 C20 C19 121.1(4) . . ?
C25 C20 C19 120.5(4) . . ?
C22 C21 C20 121.5(4) . . ?
C21 C22 C23 119.6(4) . . ?
C22 C23 C24 119.8(4) . . ?
C25 C24 C23 120.0(4) . . ?
C24 C25 C20 120.6(4) . . ?
O6 S1 O7 114.8(3) . . ?
O6 S1 O5 109.7(3) . . ?
O7 S1 O5 113.2(3) . . ?
O6 S1 C29 107.0(2) . . ?
O7 S1 C29 107.0(2) . . ?
O5 S1 C29 104.4(2) . . ?
C31 O8 C32 115.4(4) . . ?
C34 O9 C33 116.3(4) . . ?
C35 O10 C36 112.2(3) . . ?
C26 O11 C37 116.0(3) 2_434 . ?
O11 C26 C27 125.3(4) 2_434 . ?
O11 C26 C31 116.4(4) 2_434 . ?
C27 C26 C31 118.3(4) . . ?
C28 C27 C26 121.3(4) . . ?
C29 C28 C27 120.5(4) . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 S1 121.9(4) . . ?
C30 C29 S1 118.7(4) . . ?
C31 C30 C29 120.7(4) . . ?
O8 C31 C30 124.3(4) . . ?
O8 C31 C26 115.8(4) . . ?
C30 C31 C26 119.9(4) . . ?
C33 C32 O8 108.6(4) . . ?
O9 C33 C32 111.9(5) . . ?
O9 C34 C35 109.3(4) . . ?
O10 C35 C34 108.4(4) . . ?
O10 C36 C37 109.8(4) . . ?
O11 C37 C36 109.1(4) . . ?
C2DA N1DA C1DA 150.3(16) . . ?
O1DA C2DA N1DA 119.1(17) . . ?
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
Cu1 O4 1.948(3) 2 ?
Cu1 O3 1.958(3) . ?
Cu1 O1 1.959(3) . ?
Cu1 O2 1.972(3) 2 ?
Cu1 N1 2.179(3) . ?
Cu1 Cu1 2.6351(11) 2 ?
O1 C12 1.261(5) . ?
O2 C12 1.253(5) . ?
O2 Cu1 1.972(3) 2 ?
O3 C19 1.259(5) . ?
O4 C19 1.263(5) . ?
O4 Cu1 1.948(3) 2 ?
N1 C5 1.327(5) . ?
N1 C1 1.335(5) . ?
N2 C8 1.336(5) . ?
N2 C9 1.344(5) . ?
N2 C11 1.492(5) . ?
C1 C2 1.394(5) . ?
C2 C3 1.370(6) . ?
C3 C4 1.392(6) . ?
C3 C6 1.492(5) . ?
C4 C5 1.383(5) . ?
C6 C10 1.385(6) . ?
C6 C7 1.385(5) . ?
C7 C8 1.377(5) . ?
C9 C10 1.363(5) . ?
C11 C11 1.501(8) 2_676 ?
C12 C13 1.492(6) . ?
C13 C18 1.375(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.379(6) . ?
C15 C16 1.366(8) . ?
C16 C17 1.368(8) . ?
C17 C18 1.380(6) . ?
C19 C20 1.487(6) . ?
C20 C21 1.377(6) . ?
C20 C25 1.386(5) . ?
C21 C22 1.366(6) . ?
C22 C23 1.377(6) . ?
C23 C24 1.383(6) . ?
C24 C25 1.367(6) . ?
S1 O6 1.423(4) . ?
S1 O7 1.426(4) . ?
S1 O5 1.448(4) . ?
S1 C29 1.772(5) . ?
O8 C31 1.370(5) . ?
O8 C32 1.450(6) . ?
O9 C34 1.427(5) . ?
O9 C33 1.430(6) . ?
O10 C35 1.422(5) . ?
O10 C36 1.425(5) . ?
O11 C26 1.361(5) 2_434 ?
O11 C37 1.433(5) . ?
C26 O11 1.361(5) 2_434 ?
C26 C27 1.381(6) . ?
C26 C31 1.403(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.370(6) . ?
C29 C30 1.384(6) . ?
C30 C31 1.382(6) . ?
C32 C33 1.434(7) . ?
C34 C35 1.482(6) . ?
C36 C37 1.488(6) . ?
O1M C1M 1.384(7) . ?
O1DA C2DA 1.24(3) . ?
N1DA C2DA 1.38(3) . ?
N1DA C1DA 1.449(14) . ?
