#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327455.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_4327455
loop_
_publ_author_name
'Yangguang Li'
'Na Hao'
'Enbo Wang'
'Mei Yuan'
'Changwen Hu'
'Ninghai Hu'
'Hengqing Jia'
_publ_section_title
;
 New High-Dimensional Networks Based on Polyoxometalate and Crown Ether
 Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2729
_journal_page_last               2735
_journal_paper_doi               10.1021/ic026172+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C80 H133 Mo12 N7 Na3 O72 P'
_chemical_formula_weight         3596.15
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.6882(5)
_cell_length_b                   15.6882(5)
_cell_length_c                   29.9778(18)
_cell_measurement_reflns_used    38637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      1.65
_cell_volume                     6389.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38637
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5214
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0624
_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)+(0.0745P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                3725
_reflns_number_total             5214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261722B_2.cif
_cod_data_source_block           m096
_cod_database_code               4327455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Na Na 0.4496(3) 0.4751(3) 0.7500 0.0772(13) Uani 1 2 d S
Mo1 Mo 0.25096(3) 0.18715(4) 0.505489(18) 0.03848(17) Uani 1 1 d .
Mo2 Mo 0.14101(4) 0.02245(4) 0.596750(18) 0.03981(17) Uani 1 1 d .
P P 0.0000 0.0000 0.5000 0.0285(7) Uani 1 6 d S
O1 O 0.1026(5) 0.0255(5) 0.5168(2) 0.0309(16) Uani 0.50 1 d P
O2 O 0.0000 0.0000 0.4486(4) 0.032(3) Uani 0.50 3 d SP
O3 O 0.3693(3) 0.2719(3) 0.50465(16) 0.0596(13) Uani 1 1 d .
O4 O 0.1891(4) 0.2579(5) 0.51047(16) 0.0776(18) Uani 1 1 d .
O5 O 0.2300(4) 0.1435(3) 0.56300(16) 0.0720(16) Uani 1 1 d .
O6 O 0.2084(3) 0.0406(3) 0.64188(15) 0.0573(12) Uani 1 1 d .
O7 O 0.1797(5) -0.0420(3) 0.55928(16) 0.0803(19) Uani 1 1 d .
O8 O 0.0233(3) -0.0829(3) 0.6119(3) 0.086(2) Uani 1 1 d .
O9 O 0.5905(4) 0.6764(5) 0.7500 0.0610(19) Uani 1 2 d S
O10 O 0.5078(3) 0.5745(4) 0.67246(16) 0.0613(13) Uani 1 1 d .
O11 O 0.3826(4) 0.3892(4) 0.67155(17) 0.0686(14) Uani 1 1 d .
O12 O 0.3280(6) 0.2840(5) 0.7500 0.072(2) Uani 1 2 d S
O13 O 0.5020(9) 0.1837(7) 0.6635(3) 0.153(4) Uani 1 1 d D
C1 C 0.6475(5) 0.6935(6) 0.7110(2) 0.063(2) Uani 1 1 d .
H1A H 0.6747 0.6499 0.7104 0.063 Uiso 1 1 calc R
H1B H 0.7017 0.7608 0.7107 0.063 Uiso 1 1 calc R
C2 C 0.5838(5) 0.6752(6) 0.6710(2) 0.064(2) Uani 1 1 d .
H2A H 0.5555 0.7179 0.6715 0.064 Uiso 1 1 calc R
H2B H 0.6221 0.6882 0.6439 0.064 Uiso 1 1 calc R
C3 C 0.4450(5) 0.5412(5) 0.6360(2) 0.0540(17) Uani 1 1 d .
C4 C 0.4459(6) 0.5984(6) 0.6028(3) 0.075(2) Uani 1 1 d .
H4 H 0.4908 0.6656 0.6031 0.075 Uiso 1 1 calc R
C5 C 0.3787(8) 0.5570(7) 0.5673(3) 0.089(3) Uani 1 1 d .
H5 H 0.3800 0.5969 0.5441 0.089 Uiso 1 1 calc R
C6 C 0.3133(7) 0.4609(8) 0.5668(3) 0.084(3) Uani 1 1 d .
H6 H 0.2699 0.4337 0.5429 0.084 Uiso 1 1 calc R
C7 C 0.3100(6) 0.4023(6) 0.6014(3) 0.072(2) Uani 1 1 d .
H7 H 0.2629 0.3357 0.6016 0.072 Uiso 1 1 calc R
C8 C 0.3763(5) 0.4419(6) 0.6357(2) 0.0581(18) Uani 1 1 d .
C9 C 0.3202(7) 0.2841(5) 0.6720(3) 0.078(3) Uani 1 1 d .
H9A H 0.3294 0.2561 0.6448 0.078 Uiso 1 1 calc R
H9B H 0.2517 0.2671 0.6738 0.078 Uiso 1 1 calc R
C10 C 0.3460(8) 0.2449(6) 0.7108(3) 0.087(3) Uani 1 1 d .
H10A H 0.3066 0.1736 0.7111 0.087 Uiso 1 1 calc R
H10B H 0.4149 0.2632 0.7094 0.087 Uiso 1 1 calc R
C11 C 0.5542(11) 0.1715(10) 0.6386(6) 0.148(6) Uani 1 1 d D
H11 H 0.6148 0.1822 0.6487 0.148 Uiso 1 1 calc R
C12 C 0.5978(13) 0.1373(15) 0.5667(5) 0.236(11) Uani 1 1 d D
H12A H 0.5689 0.0777 0.5496 0.236 Uiso 1 1 calc R
H12B H 0.6480 0.1394 0.5858 0.236 Uiso 1 1 calc R
H12C H 0.6265 0.1930 0.5470 0.236 Uiso 1 1 calc R
C13 C 0.4330(9) 0.1188(11) 0.5785(6) 0.201(9) Uani 1 1 d D
H13A H 0.4396 0.1639 0.5553 0.201 Uiso 1 1 calc R
H13B H 0.3970 0.1248 0.6030 0.201 Uiso 1 1 calc R
H13C H 0.3982 0.0527 0.5672 0.201 Uiso 1 1 calc R
C14 C 0.032(4) -0.055(4) 0.7500 0.14(2) Uiso 0.33 2 d SPD
C15 C 0.085(3) -0.108(3) 0.7500 0.089(12) Uiso 0.33 2 d SPD
N1 N 0.5249(6) 0.1401(6) 0.5929(3) 0.082(2) Uani 1 1 d D
N2 N 0.0000 0.0000 0.7500 0.135(9) Uiso 1 6 d SD
OW1 O 0.3234(11) 0.5220(16) 0.7500 0.115(7) Uani 0.56 2 d SP
OW1' O 0.284(2) 0.4310(19) 0.7500 0.118(8) Uani 0.44 2 d SP
OW2 O 0.5832(8) 0.4538(8) 0.7500 0.111(3) Uani 1 2 d S
OW3 O 0.3333 0.6667 0.6954(7) 0.203(8) Uiso 1 3 d S
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
OW2 Na OW1' 157.8(7) . .
OW2 Na OW1 172.1(6) . .
OW1' Na OW1 30.1(6) . .
OW2 Na O12 91.7(4) . .
OW1' Na O12 66.2(6) . .
OW1 Na O12 96.2(5) . .
OW2 Na O11 94.9(2) . 10_557
OW1' Na O11 75.5(3) . 10_557
OW1 Na O11 88.7(3) . 10_557
O12 Na O11 62.81(14) . 10_557
OW2 Na O11 94.9(2) . .
OW1' Na O11 75.5(3) . .
OW1 Na O11 88.7(3) . .
O12 Na O11 62.81(14) . .
O11 Na O11 124.9(3) 10_557 .
OW2 Na O10 90.8(2) . 10_557
OW1' Na O10 100.2(3) . 10_557
OW1 Na O10 85.2(3) . 10_557
O12 Na O10 120.23(13) . 10_557
O11 Na O10 57.47(15) 10_557 10_557
O11 Na O10 173.5(3) . 10_557
OW2 Na O10 90.8(2) . .
OW1' Na O10 100.2(3) . .
OW1 Na O10 85.2(3) . .
O12 Na O10 120.23(13) . .
O11 Na O10 173.5(3) 10_557 .
O11 Na O10 57.47(15) . .
O10 Na O10 119.4(3) 10_557 .
OW2 Na O9 84.3(3) . .
OW1' Na O9 117.9(7) . .
OW1 Na O9 87.8(5) . .
O12 Na O9 175.9(3) . .
O11 Na O9 117.45(14) 10_557 .
O11 Na O9 117.45(14) . .
O10 Na O9 60.00(13) 10_557 .
O10 Na O9 60.00(13) . .
O3 Mo1 O4 103.8(3) . .
O3 Mo1 O5 103.6(3) . .
O4 Mo1 O5 95.8(2) . .
O3 Mo1 O4 100.7(3) . 8_556
O4 Mo1 O4 153.7(4) . 8_556
O5 Mo1 O4 87.75(19) . 8_556
O3 Mo1 O7 99.5(3) . 9_556
O4 Mo1 O7 86.4(2) . 9_556
O5 Mo1 O7 155.5(3) . 9_556
O4 Mo1 O7 80.0(2) 8_556 9_556
O3 Mo1 O1 157.8(2) . 9_556
O4 Mo1 O1 64.0(2) . 9_556
O5 Mo1 O1 96.4(3) . 9_556
O4 Mo1 O1 89.7(3) 8_556 9_556
O7 Mo1 O1 62.7(2) 9_556 9_556
O3 Mo1 O1 158.7(2) . .
O4 Mo1 O1 95.7(3) . .
O5 Mo1 O1 65.4(2) . .
O4 Mo1 O1 62.1(2) 8_556 .
O7 Mo1 O1 90.1(3) 9_556 .
O1 Mo1 O1 42.1(3) 9_556 .
O6 Mo2 O7 103.9(3) . .
O6 Mo2 O8 102.9(3) . .
O7 Mo2 O8 96.9(3) . .
O6 Mo2 O5 99.8(2) . .
O7 Mo2 O5 86.93(19) . .
O8 Mo2 O5 155.3(3) . .
O6 Mo2 O8 99.5(3) . 2
O7 Mo2 O8 154.7(3) . 2
O8 Mo2 O8 87.2(3) . 2
O5 Mo2 O8 79.6(2) . 2
O6 Mo2 O2 157.9(3) . 7_556
O7 Mo2 O2 96.1(3) . 7_556
O8 Mo2 O2 64.9(3) . 7_556
O5 Mo2 O2 90.4(2) . 7_556
O8 Mo2 O2 63.0(2) 2 7_556
O6 Mo2 O1 158.4(2) . .
O7 Mo2 O1 64.1(3) . .
O8 Mo2 O1 96.5(3) . .
O5 Mo2 O1 63.2(2) . .
O8 Mo2 O1 90.7(3) 2 .
O2 Mo2 O1 42.3(3) 7_556 .
O1 P O1 109.9(3) 3 .
O1 P O1 70.1(3) 3 8_556
O1 P O1 70.1(3) . 8_556
O1 P O1 70.1(3) 3 7_556
O1 P O1 180.000(1) . 7_556
O1 P O1 109.9(3) 8_556 7_556
O1 P O1 109.9(3) 3 2
O1 P O1 109.9(3) . 2
O1 P O1 180.000(3) 8_556 2
O1 P O1 70.1(3) 7_556 2
O1 P O1 180.0(7) 3 9_556
O1 P O1 70.1(3) . 9_556
O1 P O1 109.9(3) 8_556 9_556
O1 P O1 109.9(3) 7_556 9_556
O1 P O1 70.1(3) 2 9_556
O1 P O2 70.9(3) 3 7_556
O1 P O2 70.9(3) . 7_556
O1 P O2 109.1(3) 8_556 7_556
O1 P O2 109.1(3) 7_556 7_556
O1 P O2 70.9(3) 2 7_556
O1 P O2 109.1(3) 9_556 7_556
O1 P O2 109.1(3) 3 .
O1 P O2 109.1(3) . .
O1 P O2 70.9(3) 8_556 .
O1 P O2 70.9(3) 7_556 .
O1 P O2 109.1(3) 2 .
O1 P O2 70.9(3) 9_556 .
O2 P O2 180.000(1) 7_556 .
P O1 O1 54.93(13) . 8_556
P O1 O1 54.93(13) . 9_556
O1 O1 O1 90.8(6) 8_556 9_556
P O1 O2 54.7(4) . 7_556
O1 O1 O2 89.8(3) 8_556 7_556
O1 O1 O2 89.8(3) 9_556 7_556
P O1 Mo1 123.9(4) . 8_556
O1 O1 Mo1 69.2(3) 8_556 8_556
O1 O1 Mo1 127.5(5) 9_556 8_556
O2 O1 Mo1 135.6(4) 7_556 8_556
P O1 Mo1 123.4(4) . .
O1 O1 Mo1 136.5(6) 8_556 .
O1 O1 Mo1 68.7(3) 9_556 .
O2 O1 Mo1 126.3(4) 7_556 .
Mo1 O1 Mo1 92.8(2) 8_556 .
P O1 Mo2 123.0(4) . .
O1 O1 Mo2 126.6(5) 8_556 .
O1 O1 Mo2 134.8(5) 9_556 .
O2 O1 Mo2 68.5(4) 7_556 .
Mo1 O1 Mo2 92.6(2) 8_556 .
Mo1 O1 Mo2 92.2(2) . .
P O2 O1 54.4(4) . 8_556
P O2 O1 54.4(4) . 9_556
O1 O2 O1 89.5(6) 8_556 9_556
P O2 O1 54.4(4) . 7_556
O1 O2 O1 89.5(6) 8_556 7_556
O1 O2 O1 89.5(6) 9_556 7_556
P O2 Mo2 123.4(2) . 8_556
O1 O2 Mo2 69.2(2) 8_556 8_556
O1 O2 Mo2 135.4(2) 9_556 8_556
O1 O2 Mo2 127.2(2) 7_556 8_556
P O2 Mo2 123.4(2) . 7_556
O1 O2 Mo2 135.4(2) 8_556 7_556
O1 O2 Mo2 127.2(2) 9_556 7_556
O1 O2 Mo2 69.2(2) 7_556 7_556
Mo2 O2 Mo2 92.6(3) 8_556 7_556
P O2 Mo2 123.4(2) . 9_556
O1 O2 Mo2 127.2(2) 8_556 9_556
O1 O2 Mo2 69.2(2) 9_556 9_556
O1 O2 Mo2 135.4(2) 7_556 9_556
Mo2 O2 Mo2 92.6(3) 8_556 9_556
Mo2 O2 Mo2 92.6(3) 7_556 9_556
Mo1 O4 Mo1 140.5(3) . 9_556
Mo1 O5 Mo2 138.7(3) . .
Mo2 O7 Mo1 140.3(3) . 8_556
Mo2 O8 Mo2 139.1(4) . 3
C1 O9 C1 111.6(7) 10_557 .
C1 O9 Na 106.3(4) 10_557 .
C1 O9 Na 106.3(4) . .
C3 O10 C2 115.8(5) . .
C3 O10 Na 119.4(4) . .
C2 O10 Na 121.5(4) . .
C8 O11 C9 118.8(6) . .
C8 O11 Na 120.7(4) . .
C9 O11 Na 116.4(4) . .
C10 O12 C10 111.9(9) 10_557 .
C10 O12 Na 107.8(5) 10_557 .
C10 O12 Na 107.8(5) . .
O9 C1 C2 109.1(6) . .
O10 C2 C1 107.2(6) . .
C4 C3 C8 119.5(7) . .
C4 C3 O10 124.6(7) . .
C8 C3 O10 116.0(6) . .
C3 C4 C5 120.0(8) . .
C6 C5 C4 120.5(8) . .
C5 C6 C7 119.9(8) . .
C8 C7 C6 119.9(8) . .
C7 C8 C3 120.3(8) . .
C7 C8 O11 125.0(7) . .
C3 C8 O11 114.7(6) . .
O11 C9 C10 108.5(7) . .
O12 C10 C9 108.6(7) . .
O13 C11 N1 121.2(15) . .
N2 C14 C15 172(6) . .
C13 N1 C12 126.1(13) . .
C13 N1 C11 119.6(11) . .
C12 N1 C11 114.3(12) . .
C14 N2 C14 120.00(7) 3 .
C14 N2 C14 120.000(8) 3 2
C14 N2 C14 120.000(16) . 2
OW1' OW1 Na 70.7(16) . .
OW1 OW1' Na 79.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na OW2 2.281(11) .
Na OW1' 2.33(3) .
Na OW1 2.43(2) .
Na O12 2.629(9) .
Na O11 2.653(5) 10_557
Na O11 2.653(5) .
Na O10 2.692(5) 10_557
Na O10 2.692(5) .
Na O9 2.807(8) .
Mo1 O3 1.658(4) .
Mo1 O4 1.809(5) .
Mo1 O5 1.823(5) .
Mo1 O4 1.972(5) 8_556
Mo1 O7 1.985(5) 9_556
Mo1 O1 2.455(7) 9_556
Mo1 O1 2.462(7) .
Mo2 O6 1.652(4) .
Mo2 O7 1.808(5) .
Mo2 O8 1.815(5) .
Mo2 O5 1.982(5) .
Mo2 O8 1.990(5) 2
Mo2 O2 2.466(7) 7_556
Mo2 O1 2.479(7) .
P O1 1.536(7) 3
P O1 1.536(7) .
P O1 1.536(7) 8_556
P O1 1.536(7) 7_556
P O1 1.536(7) 2
P O1 1.536(7) 9_556
P O2 1.542(12) 7_556
P O2 1.542(12) .
O1 O1 1.765(10) 8_556
O1 O1 1.765(10) 9_556
O1 O2 1.785(10) 7_556
O1 Mo1 2.455(7) 8_556
O2 O1 1.785(10) 8_556
O2 O1 1.785(10) 9_556
O2 O1 1.785(10) 7_556
O2 Mo2 2.466(7) 8_556
O2 Mo2 2.466(7) 7_556
O2 Mo2 2.466(7) 9_556
O4 Mo1 1.972(5) 9_556
O7 Mo1 1.985(5) 8_556
O8 Mo2 1.990(5) 3
O9 C1 1.415(7) 10_557
O9 C1 1.415(7) .
O10 C3 1.385(8) .
O10 C2 1.426(8) .
O11 C8 1.389(9) .
O11 C9 1.436(8) .
O12 C10 1.417(9) 10_557
O12 C10 1.417(9) .
O13 C11 1.191(13) .
C1 C2 1.495(9) .
C3 C4 1.337(10) .
C3 C8 1.381(10) .
C4 C5 1.407(11) .
C5 C6 1.334(13) .
C6 C7 1.371(12) .
C7 C8 1.371(10) .
C9 C10 1.465(11) .
C11 N1 1.452(17) .
C12 N1 1.406(12) .
C13 N1 1.376(12) .
C14 N2 1.206(19) .
C14 C15 1.435(19) .
N2 C14 1.206(19) 3
N2 C14 1.206(19) 2
OW1 OW1' 1.24(3) .
