#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219085.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_7219085
loop_
_publ_author_name
'Song, Ying'
'Feng, Mei-Ling'
'Wu, Zhao-Feng'
'Huang, Xiao-Ying'
_publ_section_title
;
 Solvent-assisted construction of diverse Mg-TDC coordination polymers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1348
_journal_paper_doi               10.1039/C4CE02288B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C20 H27 Mg2 N2 O13 S2, C3 H7 N O'
_chemical_formula_sum            'C23 H34 Mg2 N3 O14 S2'
_chemical_formula_weight         689.27
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-03 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.978(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9363(6)
_cell_length_b                   15.8580(8)
_cell_length_c                   9.0474(7)
_cell_measurement_reflns_used    1400
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8592
_cell_measurement_theta_min      2.5636
_cell_volume                     1591.3(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3600
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0443
_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)+(0.0629P)²+0.8775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2338
_reflns_number_total             2569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02288b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7219082--7219085.cif.'
_cod_original_cell_volume        1591.28(16)
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7219085
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'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
Mg1 Mg 0.43960(15) 0.5000 0.2255(2) 0.0196(3) Uani 1 2 d S . .
Mg2 Mg 0.32168(16) 0.5000 0.5151(2) 0.0255(4) Uani 1 2 d S . .
S1 S 0.59797(10) 0.26382(7) 0.80571(13) 0.0377(3) Uani 1 1 d . . .
O1 O 0.4459(3) 0.40537(19) 0.5877(4) 0.0390(7) Uani 1 1 d . . .
O2 O 0.5237(3) 0.40941(18) 0.4146(4) 0.0345(7) Uani 1 1 d . . .
O3 O 0.7060(3) 0.1355(2) 1.0737(5) 0.0571(10) Uani 1 1 d . . .
O4 O 0.8511(2) 0.09235(16) 1.0265(3) 0.0266(6) Uani 1 1 d . . .
O5 O 0.2896(3) 0.5000 0.2614(4) 0.0243(8) Uani 1 2 d S . .
H5 H 0.2504 0.4562 0.2176 0.036 Uiso 1 1 d R . .
O6 O 0.3371(4) 0.5000 0.7534(6) 0.0454(11) Uani 1 2 d S . .
H6 H 0.3406 0.4563 0.8066 0.068 Uiso 1 1 d R . .
O7 O 0.5840(3) 0.5000 0.1904(5) 0.0334(9) Uani 1 2 d SD . .
O8 O 0.1878(3) 0.5900(3) 0.4309(5) 0.0719(13) Uani 1 1 d D . .
C1 C 0.5194(4) 0.3832(2) 0.5422(5) 0.0293(9) Uani 1 1 d . . .
C2 C 0.6097(4) 0.3170(2) 0.6491(5) 0.0307(9) Uani 1 1 d . . .
C3 C 0.7066(4) 0.2892(3) 0.6413(5) 0.0348(10) Uani 1 1 d . . .
H3A H 0.7274 0.3104 0.5643 0.042 Uiso 1 1 calc R . .
C4 C 0.7719(4) 0.2251(3) 0.7618(5) 0.0324(9) Uani 1 1 d . . .
H4A H 0.8407 0.1999 0.7736 0.039 Uiso 1 1 calc R . .
C5 C 0.7235(4) 0.2044(2) 0.8580(5) 0.0297(9) Uani 1 1 d . . .
C6 C 0.7639(4) 0.1390(3) 0.9973(5) 0.0297(8) Uani 1 1 d . . .
C7 C 0.6143(14) 0.5465(7) 0.0984(19) 0.094(4) Uani 0.50 1 d PDU . .
H7A H 0.6746 0.5860 0.1743 0.113 Uiso 0.50 1 d PR . .
H7B H 0.5440 0.5779 0.0181 0.113 Uiso 0.50 1 d PR . .
C8 C 0.6630(10) 0.5000 -0.0051(17) 0.099(3) Uani 1 2 d SDU . .
H8A H 0.6821 0.5385 -0.0695 0.149 Uiso 0.50 1 d PR . .
H8B H 0.7341 0.4694 0.0751 0.149 Uiso 0.50 1 d PR . .
H8C H 0.6022 0.4612 -0.0827 0.149 Uiso 0.50 1 d PR . .
O9 O 0.8030(6) 0.5252(5) 0.4665(9) 0.072(3) Uani 0.50 1 d PDU . .
N2 N 0.9117(5) 0.5000 0.7483(8) 0.0670(17) Uani 1 2 d SDU . .
C12 C 0.8095(6) 0.5000 0.6017(9) 0.065(2) Uani 1 2 d SDU . .
H12A H 0.7379 0.4801 0.5972 0.078 Uiso 0.50 1 d PR . .
C13 C 1.0226(6) 0.4806(10) 0.7486(15) 0.096(4) Uani 0.50 1 d PDU . .
H13A H 1.0036 0.4625 0.6360 0.144 Uiso 0.50 1 d PR . .
H13B H 1.0672 0.5324 0.7774 0.144 Uiso 0.50 1 d PR . .
H13C H 1.0702 0.4381 0.8317 0.144 Uiso 0.50 1 d PR . .
C14 C 0.9202(10) 0.5301(9) 0.9053(11) 0.088(4) Uani 0.50 1 d PDU . .
H14A H 0.8408 0.5362 0.8875 0.132 Uiso 0.50 1 d PR . .
H14B H 0.9644 0.4891 0.9939 0.132 Uiso 0.50 1 d PR . .
H14C H 0.9614 0.5833 0.9396 0.132 Uiso 0.50 1 d PR . .
N1 N 0.0170(6) 0.6691(5) 0.3062(10) 0.054(2) Uani 0.659(9) 1 d PDU A 1
C9 C 0.0934(6) 0.6116(5) 0.4043(9) 0.057(2) Uani 0.659(9) 1 d PDU A 1
H9A H 0.0671 0.5811 0.4667 0.068 Uiso 0.659(9) 1 calc PR A 1
C10 C -0.0985(7) 0.6784(8) 0.2984(15) 0.088(3) Uani 0.659(9) 1 d PDU A 1
H10A H -0.1046 0.6364 0.3700 0.132 Uiso 0.659(9) 1 calc PR A 1
H10B H -0.1634 0.6713 0.1815 0.132 Uiso 0.659(9) 1 calc PR A 1
H10C H -0.1032 0.7335 0.3385 0.132 Uiso 0.659(9) 1 calc PR A 1
C11 C 0.0426(9) 0.7265(6) 0.2044(13) 0.070(3) Uani 0.659(9) 1 d PDU A 1
H11A H 0.0535 0.7825 0.2506 0.104 Uiso 0.659(9) 1 calc PR A 1
H11B H -0.0235 0.7262 0.0872 0.104 Uiso 0.659(9) 1 calc PR A 1
H11C H 0.1148 0.7089 0.2078 0.104 Uiso 0.659(9) 1 calc PR A 1
N1A N 0.0626(11) 0.6880(8) 0.2769(18) 0.053(3) Uani 0.341(9) 1 d PDU A 2
C9A C 0.1675(11) 0.6510(7) 0.3577(15) 0.049(3) Uani 0.341(9) 1 d PDU A 2
H9AA H 0.2307 0.6772 0.3546 0.059 Uiso 0.341(9) 1 calc PR A 2
C10A C -0.0383(13) 0.6568(14) 0.287(3) 0.074(5) Uani 0.341(9) 1 d PDU A 2
H10D H -0.0647 0.6040 0.2270 0.111 Uiso 0.341(9) 1 calc PR A 2
H10E H -0.1032 0.6969 0.2348 0.111 Uiso 0.341(9) 1 calc PR A 2
H10F H -0.0144 0.6489 0.4055 0.111 Uiso 0.341(9) 1 calc PR A 2
C11A C 0.0503(18) 0.7671(10) 0.185(3) 0.080(5) Uani 0.341(9) 1 d PDU A 2
H11D H 0.1245 0.7792 0.1890 0.121 Uiso 0.341(9) 1 calc PR A 2
H11E H 0.0322 0.8123 0.2387 0.121 Uiso 0.341(9) 1 calc PR A 2
H11F H -0.0137 0.7618 0.0671 0.121 Uiso 0.341(9) 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'
Mg Mg 0.0486 0.0363 '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'
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
O7 Mg1 O2 89.70(12) . 2_565
O7 Mg1 O2 89.70(12) . .
O2 Mg1 O2 88.24(18) 2_565 .
O7 Mg1 O5 179.89(17) . .
O2 Mg1 O5 90.38(12) 2_565 .
O2 Mg1 O5 90.38(12) . .
O7 Mg1 O4 90.31(12) . 4_454
O2 Mg1 O4 179.08(14) 2_565 4_454
O2 Mg1 O4 92.67(10) . 4_454
O5 Mg1 O4 89.61(11) . 4_454
O7 Mg1 O4 90.31(12) . 3_454
O2 Mg1 O4 92.67(10) 2_565 3_454
O2 Mg1 O4 179.08(14) . 3_454
O5 Mg1 O4 89.61(11) . 3_454
O4 Mg1 O4 86.41(15) 4_454 3_454
O7 Mg1 Mg2 149.62(13) . .
O2 Mg1 Mg2 69.00(9) 2_565 .
O2 Mg1 Mg2 69.00(9) . .
O5 Mg1 Mg2 30.48(10) . .
O4 Mg1 Mg2 111.34(9) 4_454 .
O4 Mg1 Mg2 111.34(9) 3_454 .
O1 Mg2 O1 94.4(2) 2_565 .
O1 Mg2 O6 91.56(14) 2_565 .
O1 Mg2 O6 91.56(14) . .
O1 Mg2 O8 89.00(15) 2_565 .
O1 Mg2 O8 176.25(18) . .
O6 Mg2 O8 89.82(17) . .
O1 Mg2 O8 176.25(18) 2_565 2_565
O1 Mg2 O8 89.00(15) . 2_565
O6 Mg2 O8 89.82(17) . 2_565
O8 Mg2 O8 87.5(3) . 2_565
O1 Mg2 O5 91.81(12) 2_565 .
O1 Mg2 O5 91.81(12) . .
O6 Mg2 O5 175.0(2) . .
O8 Mg2 O5 86.59(15) . .
O8 Mg2 O5 86.59(15) 2_565 .
O1 Mg2 Mg1 71.37(10) 2_565 .
O1 Mg2 Mg1 71.37(10) . .
O6 Mg2 Mg1 154.24(16) . .
O8 Mg2 Mg1 108.46(14) . .
O8 Mg2 Mg1 108.46(14) 2_565 .
O5 Mg2 Mg1 30.73(10) . .
C5 S1 C2 91.4(2) . .
C1 O1 Mg2 134.3(3) . .
C1 O2 Mg1 137.6(3) . .
C6 O4 Mg1 127.8(3) . 3_546
Mg2 O5 Mg1 118.79(18) . .
Mg2 O5 H5 104.5 . .
Mg1 O5 H5 107.9 . .
Mg2 O6 H6 123.6 . .
C7 O7 C7 68.3(10) . 2_565
C7 O7 Mg1 133.7(6) . .
C7 O7 Mg1 133.7(6) 2_565 .
C9A O8 C9 74.0(8) . .
C9A O8 Mg2 135.2(7) . .
C9 O8 Mg2 150.3(5) . .
O2 C1 O1 127.2(4) . .
O2 C1 C2 115.9(4) . .
O1 C1 C2 116.9(4) . .
C3 C2 C1 128.7(4) . .
C3 C2 S1 110.9(3) . .
C1 C2 S1 120.3(3) . .
C2 C3 C4 113.2(4) . .
C2 C3 H3A 123.4 . .
C4 C3 H3A 123.4 . .
C5 C4 C3 112.5(4) . .
C5 C4 H4A 123.8 . .
C3 C4 H4A 123.8 . .
C4 C5 C6 129.3(4) . .
C4 C5 S1 112.0(3) . .
C6 C5 S1 118.7(3) . .
O3 C6 O4 125.7(3) . .
O3 C6 C5 116.4(4) . .
O4 C6 C5 117.9(4) . .
O7 C7 C7 55.8(5) . 2_565
O7 C7 C8 117.4(9) . .
C7 C7 C8 61.7(4) 2_565 .
O7 C7 H7A 108.1 . .
C7 C7 H7A 130.7 2_565 .
C8 C7 H7A 107.9 . .
O7 C7 H7B 107.2 . .
C7 C7 H7B 121.2 2_565 .
C8 C7 H7B 108.0 . .
H7A C7 H7B 107.9 . .
C7 C8 C7 56.6(9) 2_565 .
C7 C8 H8A 167.6 2_565 .
C7 C8 H8A 112.0 . .
C7 C8 H8B 80.4 2_565 .
C7 C8 H8B 108.2 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 72.8 2_565 .
C7 C8 H8C 108.2 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O9 O9 C12 71.3(4) 2_565 .
C12 N2 C14 121.6(6) . 2_565
C12 N2 C14 121.6(6) . .
C14 N2 C14 38.5(11) 2_565 .
C12 N2 C13 118.7(6) . 2_565
C14 N2 C13 119.2(7) 2_565 2_565
C14 N2 C13 110.4(7) . 2_565
C12 N2 C13 118.7(6) . .
C14 N2 C13 110.4(7) 2_565 .
C14 N2 C13 119.2(7) . .
C13 N2 C13 24.3(13) 2_565 .
O9 C12 O9 37.4(8) . 2_565
O9 C12 N2 121.3(6) . .
O9 C12 N2 121.3(6) 2_565 .
O9 C12 H12A 119.2 . .
O9 C12 H12A 106.1 2_565 .
N2 C12 H12A 119.6 . .
C13 C13 N2 77.9(6) 2_565 .
C13 C13 H13A 107.3 2_565 .
N2 C13 H13A 110.2 . .
C13 C13 H13B 31.1 2_565 .
N2 C13 H13B 105.7 . .
H13A C13 H13B 109.5 . .
C13 C13 H13C 134.5 2_565 .
N2 C13 H13C 112.4 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C14 C14 N2 70.7(6) 2_565 .
C14 C14 H14A 95.7 2_565 .
N2 C14 H14A 109.5 . .
C14 C14 H14B 47.3 2_565 .
N2 C14 H14B 107.9 . .
H14A C14 H14B 109.5 . .
C14 C14 H14C 151.5 2_565 .
N2 C14 H14C 110.9 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 N1 C11 122.1(7) . .
C9 N1 C10 120.0(7) . .
C11 N1 C10 117.9(7) . .
O8 C9 N1 133.8(7) . .
O8 C9 H9A 113.1 . .
N1 C9 H9A 113.1 . .
C9A N1A C10A 121.7(8) . .
C9A N1A C11A 118.7(8) . .
C10A N1A C11A 119.4(9) . .
O8 C9A N1A 125.3(10) . .
O8 C9A H9AA 117.3 . .
N1A C9A H9AA 117.3 . .
N1A C10A H10D 109.5 . .
N1A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
N1A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
N1A C11A H11D 109.5 . .
N1A C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
N1A C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O7 2.050(4) .
Mg1 O2 2.063(3) 2_565
Mg1 O2 2.063(3) .
Mg1 O5 2.126(4) .
Mg1 O4 2.139(3) 4_454
Mg1 O4 2.139(3) 3_454
Mg1 Mg2 3.647(3) .
Mg2 O1 2.044(3) 2_565
Mg2 O1 2.044(3) .
Mg2 O6 2.061(4) .
Mg2 O8 2.064(4) .
Mg2 O8 2.064(4) 2_565
Mg2 O5 2.111(4) .
S1 C5 1.720(4) .
S1 C2 1.721(4) .
O1 C1 1.264(5) .
O2 C1 1.256(5) .
O3 C6 1.254(5) .
O4 C6 1.258(5) .
O4 Mg1 2.139(3) 3_546
O5 H5 0.8308 .
O6 H6 0.8318 .
O7 C7 1.314(9) .
O7 C7 1.314(9) 2_565
O8 C9A 1.124(9) .
O8 C9 1.168(7) .
C1 C2 1.497(5) .
C2 C3 1.364(6) .
C3 C4 1.410(5) .
C3 H3A 0.9300 .
C4 C5 1.348(6) .
C4 H4A 0.9300 .
C5 C6 1.503(5) .
C7 C7 1.48(2) 2_565
C7 C8 1.557(9) .
C7 H7A 0.9598 .
C7 H7B 0.9600 .
C8 C7 1.557(9) 2_565
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
O9 O9 0.799(16) 2_565
O9 C12 1.247(8) .
N2 C12 1.305(7) .
N2 C14 1.448(8) 2_565
N2 C14 1.448(8) .
N2 C13 1.466(8) 2_565
N2 C13 1.466(8) .
C12 O9 1.247(8) 2_565
C12 H12A 0.9600 .
C13 C13 0.62(3) 2_565
C13 H13A 0.9601 .
C13 H13B 0.9599 .
C13 H13C 0.9600 .
C14 C14 0.95(3) 2_565
C14 H14A 0.9600 .
C14 H14B 0.9601 .
C14 H14C 0.9599 .
N1 C9 1.301(7) .
N1 C11 1.450(8) .
N1 C10 1.467(8) .
C9 H9A 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
N1A C9A 1.303(9) .
N1A C10A 1.442(9) .
N1A C11A 1.468(9) .
C9A H9AA 0.9300 .
C10A H10D 0.9600 .
C10A H10E 0.9600 .
C10A H10F 0.9600 .
C11A H11D 0.9600 .
C11A H11E 0.9600 .
C11A H11F 0.9600 .
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
O5 H5 O3 0.83 1.84 2.604(3) 153.2 4_454
O6 H6 O4 0.83 2.07 2.797(4) 145.4 4_455
