#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:18:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179446 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/43/4334318.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_4334318
loop_
_publ_author_name
'Minhak Oh'
'Lalit Rajput'
'Dongwook Kim'
'Dohyun Moon'
'Myoung Soo Lah'
_publ_section_title
;
 Crystal-to-Crystal Transformations of a Series of Isostructural
 Metal-Organic Frameworks with Different Sizes of Ligated Solvent
 Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3891
_journal_page_last               3899
_journal_paper_doi               10.1021/ic302641v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C21 H30 N4 O12 Zn2'
_chemical_formula_weight         661.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   12.662(3)
_cell_length_b                   14.662(3)
_cell_length_c                   15.434(3)
_cell_measurement_reflns_used    18356
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     2865.3(11)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       '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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27448
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       rod
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                5809
_reflns_number_total             6541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302641v_si_003.cif
_cod_data_source_block           l12_068b
_cod_original_cell_volume        2865.2(10)
_cod_database_code               4334318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Zn1 Zn 0.51137(3) 0.02411(2) 0.95292(2) 0.02733(10) Uani 1 1 d . . .
Zn2 Zn 0.70174(3) 0.16900(2) 0.84017(2) 0.03038(10) Uani 1 1 d . . .
O1 O 0.42916(16) 0.12970(14) 0.91789(15) 0.0324(5) Uani 1 1 d . . .
O2 O 0.53864(15) 0.17708(16) 0.81289(13) 0.0326(5) Uani 1 1 d . . .
O3 O 0.44553(17) 0.44998(15) 0.64630(15) 0.0362(5) Uani 1 1 d . . .
O4 O 0.30058(17) 0.52925(16) 0.68007(16) 0.0426(6) Uani 1 1 d . . .
O5 O 0.12479(16) 0.46910(14) 0.95996(15) 0.0351(5) Uani 1 1 d . . .
O6 O 0.15919(16) 0.33973(15) 1.02955(14) 0.0332(5) Uani 1 1 d . . .
C1 C 0.3931(2) 0.2703(2) 0.8504(2) 0.0264(6) Uani 1 1 d . . .
C2 C 0.4079(2) 0.3267(2) 0.77920(19) 0.0293(6) Uani 1 1 d . . .
H2 H 0.4597 0.3114 0.7371 0.035 Uiso 1 1 calc R . .
C3 C 0.3481(2) 0.4052(2) 0.7685(2) 0.0286(6) Uani 1 1 d . . .
C4 C 0.2718(2) 0.4276(2) 0.8307(2) 0.0293(6) Uani 1 1 d . . .
H4 H 0.2299 0.4809 0.8236 0.035 Uiso 1 1 calc R . .
C5 C 0.2570(2) 0.3720(2) 0.9031(2) 0.0264(6) Uani 1 1 d . . .
C6 C 0.3175(2) 0.2926(2) 0.9130(2) 0.0280(6) Uani 1 1 d . . .
H6 H 0.3072 0.2542 0.9618 0.034 Uiso 1 1 calc R . .
C7 C 0.4597(2) 0.1864(2) 0.86090(19) 0.0285(6) Uani 1 1 d . . .
C8 C 0.3649(2) 0.4675(2) 0.6928(2) 0.0317(7) Uani 1 1 d . . .
C9 C 0.1761(2) 0.3952(2) 0.9693(2) 0.0303(7) Uani 1 1 d . . .
O1N O 0.4060(2) -0.07295(19) 0.98611(18) 0.0528(7) Uani 1 1 d . . .
O2N O 0.3887(3) 0.0163(2) 1.0956(2) 0.0731(9) Uani 1 1 d . . .
O3N O 0.2995(3) -0.1081(3) 1.0909(3) 0.0996(14) Uani 1 1 d . . .
N1N N 0.3630(3) -0.0545(2) 1.0583(3) 0.0598(10) Uani 1 1 d . . .
O1S O 0.7600(2) 0.1835(2) 0.71491(18) 0.0651(8) Uani 1 1 d . . .
N1S N 0.8109(3) 0.1966(2) 0.5779(2) 0.0642(10) Uani 1 1 d . . .
C1S C 0.7363(3) 0.1892(3) 0.6373(3) 0.0500(10) Uani 1 1 d . . .
C2S C 0.6227(4) 0.1908(4) 0.6095(3) 0.0842(17) Uani 1 1 d . . .
H2S1 H 0.5771 0.1846 0.6605 0.126 Uiso 1 1 calc R . .
H2S2 H 0.6093 0.1401 0.5695 0.126 Uiso 1 1 calc R . .
H2S3 H 0.6075 0.2487 0.5803 0.126 Uiso 1 1 calc R . .
C3S C 0.7905(6) 0.1945(5) 0.4853(3) 0.111(2) Uani 1 1 d . . .
H3S1 H 0.7284 0.1565 0.4737 0.166 Uiso 1 1 calc R . .
H3S2 H 0.8519 0.1690 0.4551 0.166 Uiso 1 1 calc R . .
H3S3 H 0.7774 0.2566 0.4644 0.166 Uiso 1 1 calc R . .
C4S C 0.9217(4) 0.1970(4) 0.6080(4) 0.101(2) Uani 1 1 d . . .
H4S1 H 0.9286 0.2382 0.6577 0.152 Uiso 1 1 calc R . .
H4S2 H 0.9678 0.2179 0.5610 0.152 Uiso 1 1 calc R . .
H4S3 H 0.9422 0.1352 0.6253 0.152 Uiso 1 1 calc R . .
O2S O 0.7094(2) 0.30830(17) 0.8522(2) 0.0661(9) Uani 1 1 d D . .
N2A N 0.6507(7) 0.4445(5) 0.8060(7) 0.067(4) Uani 0.533(15) 1 d PD A 1
C5A C 0.6610(9) 0.3768(8) 0.8639(8) 0.053(4) Uani 0.533(15) 1 d PD A 1
C6A C 0.6141(13) 0.3821(9) 0.9516(9) 0.072(4) Uani 0.533(15) 1 d PD A 1
H6A1 H 0.5416 0.4053 0.9474 0.108 Uiso 0.533(15) 1 calc PR A 1
H6A2 H 0.6562 0.4234 0.9876 0.108 Uiso 0.533(15) 1 calc PR A 1
H6A3 H 0.6133 0.3213 0.9778 0.108 Uiso 0.533(15) 1 calc PR A 1
C7A C 0.5945(19) 0.5284(10) 0.8232(17) 0.079(6) Uani 0.533(15) 1 d PD A 1
H7A1 H 0.5558 0.5228 0.8779 0.119 Uiso 0.533(15) 1 calc PR A 1
H7A2 H 0.5445 0.5403 0.7760 0.119 Uiso 0.533(15) 1 calc PR A 1
H7A3 H 0.6449 0.5789 0.8272 0.119 Uiso 0.533(15) 1 calc PR A 1
C8A C 0.6972(11) 0.4363(10) 0.7216(10) 0.075(4) Uani 0.533(15) 1 d PD A 1
H8A1 H 0.7610 0.3986 0.7252 0.112 Uiso 0.533(15) 1 calc PR A 1
H8A2 H 0.7158 0.4970 0.6999 0.112 Uiso 0.533(15) 1 calc PR A 1
H8A3 H 0.6466 0.4077 0.6820 0.112 Uiso 0.533(15) 1 calc PR A 1
N2B N 0.6161(7) 0.4398(6) 0.8775(9) 0.073(4) Uani 0.467(15) 1 d PD A 2
C5B C 0.6749(9) 0.3818(8) 0.8291(9) 0.044(4) Uani 0.467(15) 1 d PD A 2
C6B C 0.7082(15) 0.4076(11) 0.7422(9) 0.070(4) Uani 0.467(15) 1 d PD A 2
H6B1 H 0.7595 0.4575 0.7458 0.105 Uiso 0.467(15) 1 calc PR A 2
H6B2 H 0.6466 0.4278 0.7088 0.105 Uiso 0.467(15) 1 calc PR A 2
H6B3 H 0.7407 0.3550 0.7135 0.105 Uiso 0.467(15) 1 calc PR A 2
C7B C 0.577(2) 0.5277(14) 0.8502(19) 0.097(10) Uani 0.467(15) 1 d PD A 2
H7B1 H 0.6098 0.5757 0.8851 0.146 Uiso 0.467(15) 1 calc PR A 2
H7B2 H 0.4999 0.5297 0.8581 0.146 Uiso 0.467(15) 1 calc PR A 2
H7B3 H 0.5937 0.5372 0.7889 0.146 Uiso 0.467(15) 1 calc PR A 2
C8B C 0.5930(16) 0.4164(11) 0.9671(11) 0.094(6) Uani 0.467(15) 1 d PD A 2
H8B1 H 0.6091 0.3519 0.9770 0.141 Uiso 0.467(15) 1 calc PR A 2
H8B2 H 0.5181 0.4275 0.9790 0.141 Uiso 0.467(15) 1 calc PR A 2
H8B3 H 0.6362 0.4541 1.0058 0.141 Uiso 0.467(15) 1 calc PR A 2
O3S O 0.85711(17) 0.14895(17) 0.87917(17) 0.0450(6) Uani 1 1 d D . .
N3A N 1.0173(4) 0.1212(4) 0.8255(4) 0.0653(18) Uani 0.749(10) 1 d PDU A 1
C9A C 0.9430(4) 0.1781(4) 0.8553(4) 0.0459(15) Uani 0.749(10) 1 d PDU A 1
C10A C 0.9671(8) 0.2779(5) 0.8654(7) 0.059(3) Uani 0.749(10) 1 d PDU A 1
H10A H 0.9027 0.3104 0.8823 0.089 Uiso 0.749(10) 1 calc PR A 1
H10B H 0.9932 0.3023 0.8103 0.089 Uiso 0.749(10) 1 calc PR A 1
H10C H 1.0211 0.2860 0.9103 0.089 Uiso 0.749(10) 1 calc PR A 1
C11A C 1.1259(5) 0.1472(6) 0.8056(7) 0.076(3) Uani 0.749(10) 1 d PDU A 1
H11A H 1.1325 0.2137 0.8077 0.113 Uiso 0.749(10) 1 calc PR A 1
H11B H 1.1444 0.1254 0.7475 0.113 Uiso 0.749(10) 1 calc PR A 1
H11C H 1.1737 0.1198 0.8483 0.113 Uiso 0.749(10) 1 calc PR A 1
C12A C 0.9905(9) 0.0249(6) 0.8149(9) 0.081(3) Uani 0.749(10) 1 d PDU A 1
H12A H 0.9135 0.0177 0.8153 0.121 Uiso 0.749(10) 1 calc PR A 1
H12B H 1.0212 -0.0104 0.8626 0.121 Uiso 0.749(10) 1 calc PR A 1
H12C H 1.0187 0.0027 0.7596 0.121 Uiso 0.749(10) 1 calc PR A 1
N3B N 1.0134(8) 0.1980(8) 0.8178(8) 0.045(4) Uani 0.251(10) 1 d PDU A 2
C9B C 0.9399(9) 0.1302(10) 0.8373(9) 0.046(4) Uani 0.251(10) 1 d PDU A 2
C10B C 0.959(3) 0.0352(18) 0.802(3) 0.080(11) Uani 0.251(10) 1 d PDU A 2
H10D H 0.9859 -0.0040 0.8485 0.120 Uiso 0.251(10) 1 calc PR A 2
H10E H 1.0104 0.0379 0.7549 0.120 Uiso 0.251(10) 1 calc PR A 2
H10F H 0.8922 0.0100 0.7803 0.120 Uiso 0.251(10) 1 calc PR A 2
C11B C 1.1126(13) 0.1793(16) 0.7711(14) 0.057(6) Uani 0.251(10) 1 d PDU A 2
H11D H 1.1139 0.1153 0.7529 0.086 Uiso 0.251(10) 1 calc PR A 2
H11E H 1.1727 0.1915 0.8093 0.086 Uiso 0.251(10) 1 calc PR A 2
H11F H 1.1170 0.2187 0.7199 0.086 Uiso 0.251(10) 1 calc PR A 2
C12B C 0.987(3) 0.2899(13) 0.8458(19) 0.054(7) Uani 0.251(10) 1 d PDU A 2
H12D H 0.9809 0.2913 0.9091 0.081 Uiso 0.251(10) 1 calc PR A 2
H12E H 0.9193 0.3081 0.8199 0.081 Uiso 0.251(10) 1 calc PR A 2
H12F H 1.0422 0.3322 0.8272 0.081 Uiso 0.251(10) 1 calc PR A 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O3 112.00(10) . 3_646
O1 Zn1 O5 122.71(9) . 4_557
O3 Zn1 O5 111.05(9) 3_646 4_557
O1 Zn1 O1N 106.17(11) . .
O3 Zn1 O1N 89.51(11) 3_646 .
O5 Zn1 O1N 110.16(11) 4_557 .
O2S Zn2 O4 176.04(12) . 3_646
O2S Zn2 O3S 94.01(11) . .
O4 Zn2 O3S 85.25(9) 3_646 .
O2S Zn2 O1S 88.01(14) . .
O4 Zn2 O1S 88.06(12) 3_646 .
O3S Zn2 O1S 87.00(11) . .
O2S Zn2 O6 89.21(12) . 4_557
O4 Zn2 O6 94.65(10) 3_646 4_557
O3S Zn2 O6 87.52(9) . 4_557
O1S Zn2 O6 173.67(11) . 4_557
O2S Zn2 O2 90.48(10) . .
O4 Zn2 O2 90.66(9) 3_646 .
O3S Zn2 O2 172.66(10) . .
O1S Zn2 O2 98.98(10) . .
O6 Zn2 O2 86.73(8) 4_557 .
C7 O1 Zn1 123.44(19) . .
C7 O2 Zn2 132.01(19) . .
C8 O3 Zn1 123.6(2) . 3_656
C8 O4 Zn2 139.4(2) . 3_656
C9 O5 Zn1 109.75(19) . 4_457
C9 O6 Zn2 135.3(2) . 4_457
C2 C1 C6 120.0(3) . .
C2 C1 C7 119.9(3) . .
C6 C1 C7 120.1(3) . .
C1 C2 C3 121.0(3) . .
C2 C3 C4 119.3(3) . .
C2 C3 C8 121.3(3) . .
C4 C3 C8 119.3(3) . .
C5 C4 C3 120.2(3) . .
C4 C5 C6 120.0(3) . .
C4 C5 C9 120.6(3) . .
C6 C5 C9 119.4(3) . .
C1 C6 C5 119.5(3) . .
O2 C7 O1 125.6(3) . .
O2 C7 C1 118.3(3) . .
O1 C7 C1 116.1(2) . .
O4 C8 O3 126.0(3) . .
O4 C8 C3 118.5(3) . .
O3 C8 C3 115.5(3) . .
O6 C9 O5 123.4(3) . .
O6 C9 C5 118.6(3) . .
O5 C9 C5 118.0(3) . .
N1N O1N Zn1 110.9(2) . .
O3N N1N O2N 121.3(4) . .
O3N N1N O1N 120.2(4) . .
O2N N1N O1N 118.4(3) . .
C1S O1S Zn2 145.1(3) . .
C1S N1S C3S 123.6(5) . .
C1S N1S C4S 117.4(4) . .
C3S N1S C4S 118.6(4) . .
O1S C1S N1S 120.2(4) . .
O1S C1S C2S 120.7(4) . .
N1S C1S C2S 119.0(4) . .
C5A O2S C5B 27.4(8) . .
C5A O2S Zn2 146.0(6) . .
C5B O2S Zn2 147.0(6) . .
C5A N2A C8A 120.2(10) . .
C5A N2A C7A 123.8(14) . .
C8A N2A C7A 116.1(12) . .
O2S C5A N2A 124.9(11) . .
O2S C5A C6A 113.0(10) . .
N2A C5A C6A 122.0(12) . .
C5B N2B C7B 126.1(16) . .
C5B N2B C8B 119.2(12) . .
C7B N2B C8B 114.7(14) . .
O2S C5B N2B 126.3(12) . .
O2S C5B C6B 113.3(11) . .
N2B C5B C6B 120.3(14) . .
C9A O3S C9B 35.3(6) . .
C9A O3S Zn2 134.7(3) . .
C9B O3S Zn2 132.0(6) . .
C9A N3A C11A 124.8(5) . .
C9A N3A C12A 118.5(6) . .
C11A N3A C12A 116.6(6) . .
O3S C9A N3A 120.7(5) . .
O3S C9A C10A 119.2(6) . .
N3A C9A C10A 120.0(6) . .
C9B N3B C12B 116.2(14) . .
C9B N3B C11B 122.8(13) . .
C12B N3B C11B 121.0(17) . .
O3S C9B N3B 120.7(13) . .
O3S C9B C10B 121.0(18) . .
N3B C9B C10B 118.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.942(2) .
Zn1 O3 1.955(2) 3_646
Zn1 O5 1.970(2) 4_557
Zn1 O1N 2.017(3) .
Zn2 O2S 2.053(3) .
Zn2 O4 2.073(2) 3_646
Zn2 O3S 2.078(2) .
Zn2 O1S 2.080(3) .
Zn2 O6 2.086(2) 4_557
Zn2 O2 2.111(2) .
O1 C7 1.270(4) .
O2 C7 1.252(3) .
O3 C8 1.274(4) .
O3 Zn1 1.955(2) 3_656
O4 C8 1.234(4) .
O4 Zn2 2.073(2) 3_656
O5 C9 1.271(4) .
O5 Zn1 1.970(2) 4_457
O6 C9 1.254(4) .
O6 Zn2 2.086(2) 4_457
C1 C2 1.388(4) .
C1 C6 1.399(4) .
C1 C7 1.501(4) .
C2 C3 1.388(4) .
C3 C4 1.400(4) .
C3 C8 1.498(4) .
C4 C5 1.395(4) .
C5 C6 1.402(4) .
C5 C9 1.487(4) .
O1N N1N 1.269(4) .
O2N N1N 1.231(4) .
O3N N1N 1.231(4) .
O1S C1S 1.238(5) .
N1S C1S 1.321(5) .
N1S C3S 1.453(6) .
N1S C4S 1.478(7) .
C1S C2S 1.502(6) .
O2S C5A 1.190(12) .
O2S C5B 1.216(12) .
N2A C5A 1.342(12) .
N2A C8A 1.436(14) .
N2A C7A 1.445(13) .
C5A C6A 1.480(15) .
N2B C5B 1.354(13) .
N2B C7B 1.445(15) .
N2B C8B 1.455(15) .
C5B C6B 1.456(15) .
O3S C9A 1.226(5) .
O3S C9B 1.261(13) .
N3A C9A 1.338(7) .
N3A C11A 1.460(8) .
N3A C12A 1.462(9) .
C9A C10A 1.503(9) .
N3B C9B 1.395(15) .
N3B C12B 1.454(17) .
N3B C11B 1.473(15) .
C9B C10B 1.515(19) .
