#------------------------------------------------------------------------------
#$Date: 2017-04-20 05:12:57 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/80/7228088.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_7228088
loop_
_publ_author_name
'Zhao, Shufang'
'Liang, Zhijie'
'Geng, Qiaohua'
'Ma, Pengtao'
'Zhang, Chao'
'Niu, Jingyang'
'Wang, Jingping'
_publ_section_title
;
 Assembly of niobium-phosphate cluster and in-situ
 transition-metal-containing derivatives
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00603A
_journal_year                    2017
_chemical_formula_moiety         '0.5(Cd2 Nb12 O80 P8), 7(O), 4(C H6 N3)'
_chemical_formula_sum            'C4 H38 Cd N12 Nb6 O47 P4'
_chemical_formula_weight         1800.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1660(11)
_cell_length_b                   12.4814(6)
_cell_length_c                   19.9503(11)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.78
_cell_volume                     5269.9(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13269
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.145
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0534 before and 0.0304 after correction.
The Ratio of minimum to maximum transmission is 0.8096.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.645
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+37.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4389
_reflns_number_total             4664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00603a2.cif
_cod_data_source_block           njy1
_cod_database_code               7228088
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.599
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: O4W(0.25) O5W(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.0000 1.0000 0.0000 0.02232(11) Uani 1 2 d S T P
Nb1 Nb 0.17975(2) 0.71540(3) 0.11176(2) 0.01397(10) Uani 1 1 d . . .
Nb2 Nb 0.30778(2) 0.92342(3) 0.05512(2) 0.01348(10) Uani 1 1 d . . .
Nb3 Nb 0.33486(2) 0.70142(3) 0.13770(2) 0.01478(10) Uani 1 1 d . . .
P1 P 0.15203(4) 0.93188(7) 0.01128(5) 0.0147(2) Uani 1 1 d . . .
P2 P 0.25755(5) 0.89030(8) 0.20757(5) 0.0171(2) Uani 1 1 d . . .
O1 O 0.26517(12) 0.78050(19) 0.08241(12) 0.0141(5) Uani 1 1 d . . .
O2 O 0.25114(12) 0.6237(2) 0.15570(13) 0.0199(6) Uani 1 1 d . . .
O3 O 0.14774(13) 0.8918(2) -0.06243(13) 0.0237(6) Uani 1 1 d . . .
O4 O 0.10406(12) 1.0204(2) 0.01977(14) 0.0209(6) Uani 1 1 d . . .
O5 O 0.17728(12) 0.6276(2) 0.03405(13) 0.0193(6) Uani 1 1 d . . .
O6 O 0.32103(14) 1.0758(2) 0.03595(15) 0.0256(6) Uani 1 1 d . . .
O7 O 0.13678(12) 0.8365(2) 0.05676(14) 0.0212(6) Uani 1 1 d . . .
O8 O 0.21861(12) 0.9720(2) 0.02496(14) 0.0212(6) Uani 1 1 d . . .
O9 O 0.38011(13) 1.0220(2) 0.05814(16) 0.0268(6) Uani 1 1 d . . .
O10 O 0.27893(13) 0.9659(2) 0.15126(13) 0.0203(6) Uani 1 1 d . . .
O11 O 0.30878(13) 0.8008(2) 0.21494(13) 0.0195(6) Uani 1 1 d . . .
O12 O 0.09118(14) 0.7039(3) 0.13907(16) 0.0295(7) Uani 1 1 d . . .
O13 O 0.36903(14) 0.6005(2) 0.20452(14) 0.0269(6) Uani 1 1 d . . .
O14 O 0.24903(14) 0.9476(2) 0.27301(13) 0.0250(6) Uani 1 1 d . . .
O15 O 0.41870(14) 0.6743(2) 0.17952(15) 0.0281(7) Uani 1 1 d . . .
O16 O -0.01654(15) 1.0079(3) 0.11432(16) 0.0359(8) Uani 1 1 d . . .
O17 O 0.19510(12) 0.8322(2) 0.18668(13) 0.0203(6) Uani 1 1 d . . .
O18 O 0.37693(13) 0.8285(2) 0.09633(15) 0.0260(6) Uani 1 1 d . . .
O19 O 0.13273(14) 0.6235(3) 0.17170(15) 0.0294(7) Uani 1 1 d . . .
O20 O 0.00922(15) 0.8147(3) 0.01437(19) 0.0379(8) Uani 1 1 d . . .
O1W O 0.50189(19) 0.8283(4) 0.0904(3) 0.0661(12) Uani 1 1 d . . .
O2W O 0.0380(2) 0.5300(5) 0.0570(3) 0.0860(17) Uani 1 1 d . . .
O3W O 0.0893(2) 0.9779(5) 0.1862(3) 0.095(2) Uani 1 1 d . . .
N1 N 0.1586(3) 0.2273(4) 0.0381(2) 0.0643(17) Uani 1 1 d . . .
H1A H 0.1602 0.2709 0.0048 0.077 Uiso 1 1 calc R . .
H1B H 0.1477 0.1617 0.0317 0.077 Uiso 1 1 calc R . .
N2 N 0.1894(3) 0.3604(4) 0.1091(2) 0.0738(19) Uani 1 1 d . . .
H2A H 0.1911 0.4046 0.0761 0.089 Uiso 1 1 calc R . .
H2B H 0.1986 0.3818 0.1490 0.089 Uiso 1 1 calc R . .
N3 N 0.1669(4) 0.1958(5) 0.1501(3) 0.086(2) Uani 1 1 d . . .
H3A H 0.1538 0.1313 0.1441 0.103 Uiso 1 1 calc R . .
H3B H 0.1763 0.2180 0.1899 0.103 Uiso 1 1 calc R . .
N4 N 0.9168(3) 0.7286(4) 0.1080(2) 0.0555(13) Uani 1 1 d . . .
H4A H 0.9432 0.7717 0.0897 0.067 Uiso 1 1 calc R . .
H4B H 0.9189 0.6610 0.1000 0.067 Uiso 1 1 calc R . .
N5 N 0.8318(3) 0.6997(4) 0.1767(3) 0.0638(16) Uani 1 1 d . . .
H5A H 0.8033 0.7243 0.2028 0.077 Uiso 1 1 calc R . .
H5B H 0.8338 0.6320 0.1687 0.077 Uiso 1 1 calc R . .
N6 N 0.8699(3) 0.8701(4) 0.1606(3) 0.0645(16) Uani 1 1 d . . .
H6A H 0.8963 0.9130 0.1422 0.077 Uiso 1 1 calc R . .
H6B H 0.8415 0.8948 0.1868 0.077 Uiso 1 1 calc R . .
C1 C 0.1727(3) 0.2607(5) 0.0985(3) 0.0549(16) Uani 1 1 d . . .
C2 C 0.8729(3) 0.7664(4) 0.1485(3) 0.0445(13) Uani 1 1 d . . .
O4W O 0.0000 0.6307(14) 0.2500 0.089(5) Uiso 0.5 2 d S T P
O5W O 0.0000 0.7437(18) 0.2500 0.117(6) Uiso 0.5 2 d S T P
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O4 180.00(3) 5_575 .
O4 Cd1 O16 90.87(11) 5_575 .
O4 Cd1 O16 89.13(11) . .
O4 Cd1 O16 90.87(11) . 5_575
O4 Cd1 O16 89.13(11) 5_575 5_575
O4 Cd1 O20 90.62(10) 5_575 5_575
O4 Cd1 O20 89.39(10) 5_575 .
O4 Cd1 O20 90.61(10) . .
O4 Cd1 O20 89.39(10) . 5_575
O16 Cd1 O16 180.0 . 5_575
O16 Cd1 O20 93.74(13) 5_575 .
O16 Cd1 O20 93.74(13) . 5_575
O16 Cd1 O20 86.26(13) 5_575 5_575
O16 Cd1 O20 86.26(13) . .
O20 Cd1 O20 180.0 5_575 .
O1 Nb1 Nb3 36.94(7) . .
O1 Nb1 O2 72.77(10) . .
O1 Nb1 O17 78.69(10) . .
O2 Nb1 Nb3 36.36(7) . .
O2 Nb1 O17 88.79(11) . .
O5 Nb1 Nb3 96.42(8) . .
O5 Nb1 O1 90.50(10) . .
O5 Nb1 O2 92.15(11) . .
O5 Nb1 O7 88.96(11) . .
O5 Nb1 O12 99.76(12) . .
O5 Nb1 O17 168.36(11) . .
O5 Nb1 O19 98.87(13) . .
O7 Nb1 Nb3 123.12(7) . .
O7 Nb1 O1 86.68(10) . .
O7 Nb1 O2 159.43(10) . .
O7 Nb1 O17 86.13(11) . .
O12 Nb1 Nb3 153.89(9) . .
O12 Nb1 O1 161.07(12) . .
O12 Nb1 O2 122.21(12) . .
O12 Nb1 O7 77.71(12) . .
O12 Nb1 O17 89.51(12) . .
O17 Nb1 Nb3 77.57(7) . .
O19 Nb1 Nb3 112.82(9) . .
O19 Nb1 O1 149.55(11) . .
O19 Nb1 O2 77.95(11) . .
O19 Nb1 O7 122.16(12) . .
O19 Nb1 O12 44.45(13) . .
O19 Nb1 O17 92.68(12) . .
O1 Nb2 Nb3 38.10(7) . .
O1 Nb2 O10 80.97(10) . .
O5 Nb2 Nb3 98.94(8) 7_565 .
O5 Nb2 O1 92.07(11) 7_565 .
O5 Nb2 O6 96.61(12) 7_565 .
O5 Nb2 O8 89.44(11) 7_565 .
O5 Nb2 O9 95.56(12) 7_565 .
O5 Nb2 O10 171.41(11) 7_565 .
O5 Nb2 O18 93.04(12) 7_565 .
O6 Nb2 Nb3 153.59(9) . .
O6 Nb2 O1 161.60(11) . .
O6 Nb2 O8 77.95(11) . .
O6 Nb2 O9 44.34(12) . .
O6 Nb2 O10 88.73(12) . .
O6 Nb2 O18 122.45(11) . .
O8 Nb2 Nb3 123.26(8) . .
O8 Nb2 O1 85.97(10) . .
O8 Nb2 O10 85.09(11) . .
O9 Nb2 Nb3 112.62(9) . .
O9 Nb2 O1 150.69(11) . .
O9 Nb2 O8 122.28(11) . .
O9 Nb2 O10 92.96(12) . .
O9 Nb2 O18 78.34(12) . .
O10 Nb2 Nb3 78.69(7) . .
O18 Nb2 Nb3 35.69(8) . .
O18 Nb2 O1 73.01(10) . .
O18 Nb2 O8 158.91(11) . .
O18 Nb2 O10 89.73(12) . .
Nb2 Nb3 Nb1 73.235(10) . .
O1 Nb3 Nb1 36.87(7) . .
O1 Nb3 Nb2 38.04(7) . .
O2 Nb3 Nb1 36.82(7) . .
O2 Nb3 Nb2 110.05(7) . .
O2 Nb3 O1 73.15(10) . .
O2 Nb3 O11 84.96(11) . .
O3 Nb3 Nb1 96.30(8) 7_565 .
O3 Nb3 Nb2 98.74(9) 7_565 .
O3 Nb3 O1 90.88(11) 7_565 .
O3 Nb3 O2 91.52(12) 7_565 .
O3 Nb3 O11 175.30(11) 7_565 .
O3 Nb3 O13 93.93(12) 7_565 .
O3 Nb3 O15 92.53(12) 7_565 .
O3 Nb3 O18 93.72(13) 7_565 .
O11 Nb3 Nb1 79.01(8) . .
O11 Nb3 Nb2 79.61(7) . .
O11 Nb3 O1 85.12(10) . .
O13 Nb3 Nb1 119.50(9) . .
O13 Nb3 Nb2 160.99(9) . .
O13 Nb3 O1 156.36(11) . .
O13 Nb3 O2 83.58(11) . .
O13 Nb3 O11 88.78(12) . .
O13 Nb3 O15 44.39(12) . .
O13 Nb3 O18 128.77(12) . .
O15 Nb3 Nb1 162.37(9) . .
O15 Nb3 Nb2 120.46(9) . .
O15 Nb3 O1 158.45(11) . .
O15 Nb3 O2 127.97(12) . .
O15 Nb3 O11 92.09(12) . .
O15 Nb3 O18 84.72(12) . .
O18 Nb3 Nb1 109.81(8) . .
O18 Nb3 Nb2 36.59(8) . .
O18 Nb3 O1 73.83(10) . .
O18 Nb3 O2 146.63(11) . .
O18 Nb3 O11 87.55(12) . .
O4 P1 O3 108.16(16) . .
O4 P1 O7 110.68(16) . .
O4 P1 O8 111.26(16) . .
O7 P1 O3 107.44(16) . .
O8 P1 O3 108.51(16) . .
O8 P1 O7 110.67(15) . .
O10 P2 O11 107.17(15) . .
O10 P2 O17 110.30(15) . .
O14 P2 O10 112.54(16) . .
O14 P2 O11 110.54(16) . .
O14 P2 O17 109.96(16) . .
O17 P2 O11 106.11(15) . .
Nb1 O1 Nb2 142.63(13) . .
Nb1 O1 Nb3 106.19(11) . .
Nb2 O1 Nb3 103.87(11) . .
Nb3 O2 Nb1 106.81(12) . .
P1 O3 Nb3 156.43(18) . 7_565
P1 O4 Cd1 123.78(16) . .
Nb1 O5 Nb2 160.93(16) . 7_565
O9 O6 Nb2 67.94(15) . .
P1 O7 Nb1 141.75(16) . .
P1 O8 Nb2 143.04(17) . .
O6 O9 Nb2 67.72(15) . .
P2 O10 Nb2 127.41(16) . .
P2 O11 Nb3 123.62(15) . .
O19 O12 Nb1 66.94(16) . .
O15 O13 Nb3 68.32(15) . .
O13 O15 Nb3 67.30(15) . .
P2 O17 Nb1 129.17(15) . .
Nb3 O18 Nb2 107.72(12) . .
O12 O19 Nb1 68.61(16) . .
H1A N1 H1B 120.0 . .
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H2A N2 H2B 120.0 . .
C1 N2 H2A 120.0 . .
C1 N2 H2B 120.0 . .
H3A N3 H3B 120.0 . .
C1 N3 H3A 120.0 . .
C1 N3 H3B 120.0 . .
H4A N4 H4B 120.0 . .
C2 N4 H4A 120.0 . .
C2 N4 H4B 120.0 . .
H5A N5 H5B 120.0 . .
C2 N5 H5A 120.0 . .
C2 N5 H5B 120.0 . .
H6A N6 H6B 120.0 . .
C2 N6 H6A 120.0 . .
C2 N6 H6B 120.0 . .
N1 C1 N2 120.6(5) . .
N1 C1 N3 120.2(6) . .
N2 C1 N3 119.1(5) . .
N4 C2 N5 120.1(5) . .
N6 C2 N4 119.8(5) . .
N6 C2 N5 120.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.246(3) 5_575
Cd1 O4 2.246(3) .
Cd1 O16 2.315(3) 5_575
Cd1 O16 2.315(3) .
Cd1 O20 2.338(3) 5_575
Cd1 O20 2.338(3) .
Nb1 Nb3 3.3204(5) .
Nb1 O1 2.075(2) .
Nb1 O2 2.079(3) .
Nb1 O5 1.898(3) .
Nb1 O7 2.070(3) .
Nb1 O12 1.965(3) .
Nb1 O17 2.110(3) .
Nb1 O19 1.942(3) .
Nb2 Nb3 3.2699(5) .
Nb2 O1 2.075(2) .
Nb2 O5 1.920(3) 7_565
Nb2 O6 1.961(3) .
Nb2 O8 2.063(3) .
Nb2 O9 1.964(3) .
Nb2 O10 2.090(3) .
Nb2 O18 2.046(3) .
Nb3 O1 2.078(2) .
Nb3 O2 2.057(3) .
Nb3 O3 1.939(3) 7_565
Nb3 O11 2.060(3) .
Nb3 O13 1.964(3) .
Nb3 O15 1.979(3) .
Nb3 O18 2.003(3) .
P1 O3 1.555(3) .
P1 O4 1.512(3) .
P1 O7 1.534(3) .
P1 O8 1.516(3) .
P2 O10 1.540(3) .
P2 O11 1.562(3) .
P2 O14 1.502(3) .
P2 O17 1.559(3) .
O3 Nb3 1.939(3) 7_565
O5 Nb2 1.920(3) 7_565
O6 O9 1.481(4) .
O12 O19 1.478(4) .
O13 O15 1.489(4) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N1 C1 1.305(7) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N2 C1 1.310(7) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N3 C1 1.317(7) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N4 C2 1.327(7) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N5 C2 1.335(7) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N6 C2 1.318(7) .
O4W O5W 1.41(3) .
