#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:15:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180471 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/40/7214047.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_7214047
loop_
_publ_author_name
'Han, Bao-Xia'
'Wang, Chuan-Zeng'
'Chen, Kai'
'Xiao, Xin'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
_publ_section_title
;
 Coordination and supramolecular assemblies of K+/Ln3+ to
 perhydroxycucurbit[5]uril in the presence of [PMo12O40]3−:
 potential application in isolation of light lanthanides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1615
_journal_paper_doi               10.1039/c3ce42063a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C30 H36 N20 O23 K2, P Mo12 O40, H3 O, 11(H2 O)'
_chemical_formula_sum            'C30 H61 K2 Mo12 N20 O75 P'
_chemical_formula_weight         3162.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.543(2)
_cell_length_b                   14.4575(18)
_cell_length_c                   33.922(4)
_cell_measurement_temperature    223(2)
_cell_volume                     8012.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.6572
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6152
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         2.676
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0649
_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)+(0.1390P)²+62.1753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                5288
_reflns_number_total             6995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42063a.txt
_cod_data_source_block           p14
_cod_original_cell_volume        8011.8(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214047
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1W O -0.5000 0.4381(14) -0.2500 0.106(3) Uani 1 2 d S
O2W O -0.5866(9) 0.9144(10) -0.1940(4) 0.106(3) Uani 1 1 d .
O3W O -0.1990(10) 0.4355(12) -0.2981(6) 0.153(7) Uani 1 1 d .
O4W O -0.2381(10) 0.0841(14) -0.1529(4) 0.149(7) Uani 1 1 d .
K1 K -0.3288(3) 0.4367(5) -0.28366(18) 0.1298(19) Uani 1 1 d .
O11 O 0.1107(5) 0.2830(8) 0.0168(3) 0.071(3) Uani 1 1 d .
O12 O -0.0390(5) 0.2549(9) -0.0271(2) 0.074(3) Uani 1 1 d .
O13 O 0.1749(6) 0.4088(8) 0.0672(3) 0.074(3) Uani 1 1 d .
O14 O -0.2657(8) 0.3383(7) 0.0303(3) 0.0844(18) Uani 1 1 d .
O15 O 0.0124(7) 0.1528(6) 0.0397(3) 0.068(3) Uani 1 1 d .
O16 O 0.0413(5) 0.3206(7) 0.0783(3) 0.065(3) Uani 1 1 d .
O17 O -0.1020(5) 0.2975(9) 0.0375(2) 0.074(3) Uani 1 1 d .
O18 O -0.1743(5) 0.3515(7) -0.0335(2) 0.063(3) Uani 1 1 d .
O19 O 0.2207(8) 0.5004(7) 0.0065(3) 0.0844(18) Uani 1 1 d .
O20 O 0.0067(6) 0.3428(6) -0.0847(4) 0.082(4) Uani 1 1 d .
O21 O 0.1557(8) 0.3682(7) -0.0421(3) 0.0844(18) Uani 1 1 d .
O22 O -0.1488(8) 0.4588(7) 0.0654(3) 0.0844(18) Uani 1 1 d .
O23 O 0.1314(5) 0.3964(6) -0.1227(2) 0.050(2) Uani 1 1 d .
O24 O 0.1322(6) 0.4017(6) 0.1433(2) 0.058(2) Uani 1 1 d .
O25 O -0.1459(5) 0.2534(6) -0.0989(2) 0.058(2) Uani 1 1 d .
O26 O 0.2784(5) 0.3278(6) 0.0241(3) 0.056(2) Uani 1 1 d .
O27 O -0.1280(6) 0.4403(6) -0.0964(4) 0.082(4) Uani 1 1 d .
O28 O -0.0093(6) 0.4810(6) 0.1081(4) 0.091(4) Uani 1 1 d .
O29 O 0.0461(7) 0.4258(9) 0.0246(3) 0.025(3) Uani 0.50 1 d P
O30 O -0.0845(8) 0.5134(10) 0.0153(4) 0.034(3) Uani 0.50 1 d P
O31 O 0.0435(7) 0.5915(10) 0.0029(4) 0.029(3) Uani 0.50 1 d P
O32 O 0.0192(7) 0.5287(9) 0.0445(3) 0.026(3) Uani 0.50 1 d P
P1 P 0.0000 0.5000 0.0000 0.0238(7) Uani 1 2 d S
Mo1 Mo 0.00749(5) 0.26195(6) 0.02590(2) 0.0314(3) Uani 1 1 d .
Mo2 Mo -0.10246(5) 0.33460(6) -0.06784(3) 0.0341(3) Uani 1 1 d .
Mo3 Mo 0.08679(5) 0.43091(6) 0.09821(2) 0.0327(3) Uani 1 1 d .
Mo4 Mo 0.19088(6) 0.38335(7) 0.01597(3) 0.0371(3) Uani 1 1 d .
Mo5 Mo -0.17821(6) 0.38677(7) 0.02241(3) 0.0405(3) Uani 1 1 d .
Mo6 Mo 0.09017(6) 0.42522(7) -0.08304(3) 0.0402(3) Uani 1 1 d .
C1 C -0.3991(6) 0.6673(7) -0.2720(3) 0.033(2) Uani 1 1 d .
C2 C -0.4742(6) 0.7415(7) -0.2286(3) 0.035(2) Uani 1 1 d .
C3 C -0.3310(6) 0.6770(7) -0.2023(3) 0.037(2) Uani 1 1 d .
H3A H -0.2813 0.6759 -0.2146 0.044 Uiso 1 1 calc R
H3B H -0.3267 0.7299 -0.1840 0.044 Uiso 1 1 calc R
C4 C -0.2977(6) 0.5115(8) -0.1881(3) 0.036(2) Uani 1 1 d .
C5 C -0.3743(6) 0.5857(8) -0.1456(3) 0.039(3) Uani 1 1 d .
C6 C -0.3602(6) 0.4799(8) -0.1328(3) 0.036(2) Uani 1 1 d .
C7 C -0.5001(6) 0.5103(8) -0.1458(3) 0.040(3) Uani 1 1 d .
C8 C -0.2846(6) 0.3502(8) -0.1607(3) 0.041(3) Uani 1 1 d .
H8A H -0.2336 0.3479 -0.1720 0.049 Uiso 1 1 calc R
H8B H -0.2720 0.3301 -0.1329 0.049 Uiso 1 1 calc R
C9 C -0.4623(6) 0.3517(8) -0.1227(3) 0.039(3) Uani 1 1 d .
H9A H -0.4204 0.3322 -0.1006 0.047 Uiso 1 1 calc R
H9B H -0.5148 0.3535 -0.1128 0.047 Uiso 1 1 calc R
C10 C -0.3384(6) 0.2588(8) -0.2207(3) 0.041(3) Uani 1 1 d .
C11 C -0.3986(6) 0.2337(8) -0.1634(3) 0.040(3) Uani 1 1 d .
C12 C -0.4389(6) 0.1650(8) -0.1977(3) 0.041(3) Uani 1 1 d .
C13 C -0.5383(6) 0.2606(7) -0.1770(3) 0.036(2) Uani 1 1 d .
C14 C -0.4127(6) 0.1489(8) -0.2693(3) 0.042(3) Uani 1 1 d .
H14A H -0.4287 0.0843 -0.2665 0.051 Uiso 1 1 calc R
H14B H -0.3624 0.1491 -0.2813 0.051 Uiso 1 1 calc R
C15 C -0.5064(6) 0.6778(8) -0.1627(3) 0.034(2) Uani 1 1 d .
H15A H -0.5570 0.6767 -0.1511 0.041 Uiso 1 1 calc R
H15B H -0.4729 0.7292 -0.1504 0.041 Uiso 1 1 calc R
N1 N -0.4731(5) 0.6950(6) -0.2950(2) 0.0357(19) Uani 1 1 d .
N2 N -0.4007(5) 0.6911(6) -0.2331(3) 0.036(2) Uani 1 1 d .
N3 N -0.3343(5) 0.5933(7) -0.1795(3) 0.038(2) Uani 1 1 d .
N4 N -0.3125(5) 0.4460(7) -0.1614(3) 0.038(2) Uani 1 1 d .
N5 N -0.4627(5) 0.5924(6) -0.1529(3) 0.037(2) Uani 1 1 d .
N6 N -0.4423(5) 0.4463(7) -0.1352(3) 0.041(2) Uani 1 1 d .
N7 N -0.3397(5) 0.2872(6) -0.1815(2) 0.036(2) Uani 1 1 d .
N8 N -0.3954(5) 0.1895(7) -0.2305(3) 0.039(2) Uani 1 1 d .
N9 N -0.4671(5) 0.2846(7) -0.1538(3) 0.039(2) Uani 1 1 d .
N10 N -0.5240(5) 0.1947(7) -0.2039(3) 0.045(2) Uani 1 1 d .
O1 O -0.3434(4) 0.6287(6) -0.2852(2) 0.0427(18) Uani 1 1 d .
O2 O -0.2558(4) 0.5003(6) -0.2143(2) 0.0434(18) Uani 1 1 d .
O3 O -0.2932(5) 0.2907(6) -0.2420(2) 0.0447(18) Uani 1 1 d .
O4 O -0.6072(4) 0.2926(6) -0.1748(2) 0.0468(19) Uani 1 1 d .
O5 O -0.5740(4) 0.4989(6) -0.1480(3) 0.053(2) Uani 1 1 d .
O6 O -0.4503(5) 0.8277(5) -0.2135(2) 0.0429(18) Uani 1 1 d .
H6 H -0.4914 0.8603 -0.2129 0.064 Uiso 1 1 calc R
O7 O -0.3432(5) 0.6511(6) -0.1167(2) 0.050(2) Uani 1 1 d .
H7 H -0.2934 0.6425 -0.1099 0.075 Uiso 1 1 calc R
O8 O -0.3206(5) 0.4662(6) -0.0933(2) 0.053(2) Uani 1 1 d .
H8 H -0.2764 0.4944 -0.0898 0.079 Uiso 1 1 calc R
O9 O -0.3592(5) 0.1900(7) -0.1295(2) 0.058(2) Uani 1 1 d .
H9 H -0.3207 0.1585 -0.1353 0.087 Uiso 1 1 calc R
O10 O -0.4323(6) 0.0743(6) -0.1895(3) 0.058(2) Uani 1 1 d .
H10 H -0.3922 0.0652 -0.1719 0.087 Uiso 1 1 calc R
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'
K K 0.2009 0.2494 '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
K1 O1W K1 179.3(8) 2_454 .
O3W K1 O3 88.3(5) . .
O3W K1 O2 83.1(6) . .
O3 K1 O2 76.2(3) . .
O3W K1 O4 101.0(6) . 2_454
O3 K1 O4 71.4(3) . 2_454
O2 K1 O4 147.2(4) . 2_454
O3W K1 O5 105.5(6) . 2_454
O3 K1 O5 142.0(4) . 2_454
O2 K1 O5 139.6(4) . 2_454
O4 K1 O5 71.2(3) 2_454 2_454
O3W K1 O1 94.9(5) . .
O3 K1 O1 147.6(3) . .
O2 K1 O1 72.3(3) . .
O4 K1 O1 138.6(3) 2_454 .
O5 K1 O1 67.8(3) 2_454 .
O3W K1 O1W 171.8(6) . .
O3 K1 O1W 87.0(4) . .
O2 K1 O1W 89.2(3) . .
O4 K1 O1W 83.8(4) 2_454 .
O5 K1 O1W 82.3(2) 2_454 .
O1 K1 O1W 85.5(4) . .
O3W K1 O4W 56.4(6) . 4_454
O3 K1 O4W 144.3(4) . 4_454
O2 K1 O4W 101.6(3) . 4_454
O4 K1 O4W 107.8(4) 2_454 4_454
O5 K1 O4W 57.2(3) 2_454 4_454
O1 K1 O4W 52.3(4) . 4_454
O1W K1 O4W 128.6(5) . 4_454
O3W K1 C10 105.8(5) . .
O3 K1 C10 17.7(2) . .
O2 K1 C10 76.1(3) . .
O4 K1 C10 71.4(3) 2_454 .
O5 K1 C10 134.8(3) 2_454 .
O1 K1 C10 139.6(3) . .
O1W K1 C10 69.3(4) . .
O4W K1 C10 162.0(4) 4_454 .
O3W K1 C4 101.7(6) . .
O3 K1 C4 75.3(3) . .
O2 K1 C4 18.7(2) . .
O4 K1 C4 138.7(3) 2_454 .
O5 K1 C4 133.1(3) 2_454 .
O1 K1 C4 72.5(3) . .
O1W K1 C4 70.5(2) . .
O4W K1 C4 113.5(4) 4_454 .
C10 K1 C4 69.6(3) . .
O3W K1 C13 118.1(6) . 2_454
O3 K1 C13 71.7(3) . 2_454
O2 K1 C13 140.2(3) . 2_454
O4 K1 C13 17.2(2) 2_454 2_454
O5 K1 C13 70.6(3) 2_454 2_454
O1 K1 C13 132.2(3) . 2_454
O1W K1 C13 66.6(3) . 2_454
O4W K1 C13 118.2(3) 4_454 2_454
C10 K1 C13 66.1(3) . 2_454
C4 K1 C13 126.3(3) . 2_454
Mo1 O11 Mo4 141.5(6) . .
Mo1 O12 Mo2 138.2(7) . .
Mo4 O13 Mo3 140.6(6) . .
Mo3 O16 Mo1 138.1(6) . .
Mo5 O17 Mo1 138.0(6) . .
Mo2 O18 Mo5 141.0(5) . .
Mo4 O19 Mo5 141.0(7) . 5_565
Mo6 O20 Mo2 138.8(6) . .
Mo6 O21 Mo4 139.2(7) . .
Mo5 O22 Mo6 142.4(6) . 5_565
Mo2 O27 Mo3 138.6(7) . 5_565
Mo3 O28 Mo6 137.4(6) . 5_565
P1 O29 O31 57.0(6) . 5_565
P1 O29 O32 57.1(6) . .
O31 O29 O32 95.1(9) 5_565 .
P1 O29 O30 56.1(6) . 5_565
O31 O29 O30 92.4(8) 5_565 5_565
O32 O29 O30 90.9(8) . 5_565
P1 O29 Mo1 126.3(6) . .
O31 O29 Mo1 69.4(6) 5_565 .
O32 O29 Mo1 137.9(8) . .
O30 O29 Mo1 127.3(7) 5_565 .
P1 O29 Mo3 125.0(6) . .
O31 O29 Mo3 130.8(8) 5_565 .
O32 O29 Mo3 68.0(5) . .
O30 O29 Mo3 131.8(7) 5_565 .
Mo1 O29 Mo3 92.3(4) . .
P1 O30 O29 51.8(5) . 5_565
P1 O30 O31 52.1(6) . 5_565
O29 O30 O31 87.7(8) 5_565 5_565
P1 O30 Mo4 123.6(7) . 5_565
O29 O30 Mo4 71.9(6) 5_565 5_565
O31 O30 Mo4 130.8(8) 5_565 5_565
P1 O30 Mo5 123.5(8) . .
O29 O30 Mo5 138.0(8) 5_565 .
O31 O30 Mo5 71.5(6) 5_565 .
Mo4 O30 Mo5 94.4(4) 5_565 .
P1 O30 Mo6 120.9(7) . 5_565
O29 O30 Mo6 126.0(7) 5_565 5_565
O31 O30 Mo6 133.4(8) 5_565 5_565
Mo4 O30 Mo6 93.1(5) 5_565 5_565
Mo5 O30 Mo6 93.4(4) . 5_565
P1 O31 O29 56.5(6) . 5_565
P1 O31 O32 55.6(6) . .
O29 O31 O32 94.4(8) 5_565 .
P1 O31 O30 56.0(6) . 5_565
O29 O31 O30 91.9(9) 5_565 5_565
O32 O31 O30 89.2(9) . 5_565
P1 O31 Mo1 127.6(7) . 5_565
O29 O31 Mo1 71.3(6) 5_565 5_565
O32 O31 Mo1 131.2(8) . 5_565
O30 O31 Mo1 136.1(8) 5_565 5_565
P1 O31 Mo2 123.3(7) . 5_565
O29 O31 Mo2 139.2(8) 5_565 5_565
O32 O31 Mo2 67.9(6) . 5_565
O30 O31 Mo2 122.8(8) 5_565 5_565
Mo1 O31 Mo2 92.5(5) 5_565 5_565
P1 O32 O29 54.0(6) . .
P1 O32 O31 53.2(5) . .
O29 O32 O31 91.5(8) . .
P1 O32 Mo3 125.0(7) . .
O29 O32 Mo3 71.0(6) . .
O31 O32 Mo3 139.2(8) . .
P1 O32 Mo2 123.1(6) . 5_565
O29 O32 Mo2 130.8(7) . 5_565
O31 O32 Mo2 70.2(6) . 5_565
Mo3 O32 Mo2 93.3(4) . 5_565
P1 O32 Mo6 122.0(6) . 5_565
O29 O32 Mo6 133.9(8) . 5_565
O31 O32 Mo6 123.7(8) . 5_565
Mo3 O32 Mo6 92.8(4) . 5_565
Mo2 O32 Mo6 91.8(4) 5_565 5_565
O29 P1 O29 180.0(8) . 5_565
O29 P1 O31 66.5(7) . 5_565
O29 P1 O31 113.5(7) 5_565 5_565
O29 P1 O31 113.5(7) . .
O29 P1 O31 66.5(7) 5_565 .
O31 P1 O31 180.0(5) 5_565 .
O29 P1 O32 68.9(6) . .
O29 P1 O32 111.1(6) 5_565 .
O31 P1 O32 108.8(7) 5_565 .
O31 P1 O32 71.2(7) . .
O29 P1 O32 111.1(6) . 5_565
O29 P1 O32 68.9(6) 5_565 5_565
O31 P1 O32 71.2(7) 5_565 5_565
O31 P1 O32 108.8(7) . 5_565
O32 P1 O32 180.0(3) . 5_565
O29 P1 O30 72.2(7) . 5_565
O29 P1 O30 107.8(7) 5_565 5_565
O31 P1 O30 108.1(7) 5_565 5_565
O31 P1 O30 71.9(7) . 5_565
O32 P1 O30 107.2(6) . 5_565
O32 P1 O30 72.8(6) 5_565 5_565
O29 P1 O30 107.8(7) . .
O29 P1 O30 72.2(7) 5_565 .
O31 P1 O30 71.9(7) 5_565 .
O31 P1 O30 108.1(7) . .
O32 P1 O30 72.8(6) . .
O32 P1 O30 107.2(6) 5_565 .
O30 P1 O30 180.0(9) 5_565 .
O15 Mo1 O11 101.8(5) . .
O15 Mo1 O12 102.7(5) . .
O11 Mo1 O12 95.9(4) . .
O15 Mo1 O16 99.3(5) . .
O11 Mo1 O16 86.6(3) . .
O12 Mo1 O16 156.9(5) . .
O15 Mo1 O17 101.5(5) . .
O11 Mo1 O17 155.2(5) . .
O12 Mo1 O17 87.3(3) . .
O16 Mo1 O17 81.3(3) . .
O15 Mo1 O31 161.9(5) . 5_565
O11 Mo1 O31 93.5(5) . 5_565
O12 Mo1 O31 65.9(5) . 5_565
O16 Mo1 O31 91.1(4) . 5_565
O17 Mo1 O31 65.3(4) . 5_565
O15 Mo1 O29 158.3(5) . .
O11 Mo1 O29 65.1(4) . .
O12 Mo1 O29 96.1(5) . .
O16 Mo1 O29 64.1(4) . .
O17 Mo1 O29 90.1(5) . .
O31 Mo1 O29 39.3(4) 5_565 .
O25 Mo2 O18 103.9(5) . .
O25 Mo2 O27 102.4(5) . .
O18 Mo2 O27 96.2(4) . .
O25 Mo2 O12 99.2(5) . .
O18 Mo2 O12 87.7(4) . .
O27 Mo2 O12 156.3(5) . .
O25 Mo2 O20 100.5(5) . .
O18 Mo2 O20 154.2(5) . .
O27 Mo2 O20 86.7(4) . .
O12 Mo2 O20 80.1(4) . .
O25 Mo2 O32 158.9(4) . 5_565
O18 Mo2 O32 94.3(4) . 5_565
O27 Mo2 O32 64.5(5) . 5_565
O12 Mo2 O32 92.0(4) . 5_565
O20 Mo2 O32 63.7(4) . 5_565
O25 Mo2 O31 158.1(4) . 5_565
O18 Mo2 O31 65.2(4) . 5_565
O27 Mo2 O31 97.8(5) . 5_565
O12 Mo2 O31 62.7(5) . 5_565
O20 Mo2 O31 89.0(5) . 5_565
O32 Mo2 O31 41.9(4) 5_565 5_565
O24 Mo3 O28 102.4(6) . .
O24 Mo3 O16 102.6(5) . .
O28 Mo3 O16 95.4(4) . .
O24 Mo3 O13 100.8(5) . .
O28 Mo3 O13 155.4(5) . .
O16 Mo3 O13 87.6(4) . .
O24 Mo3 O27 99.2(5) . 5_565
O28 Mo3 O27 86.9(4) . 5_565
O16 Mo3 O27 157.0(5) . 5_565
O13 Mo3 O27 81.2(4) . 5_565
O24 Mo3 O32 158.6(5) . .
O28 Mo3 O32 66.2(5) . .
O16 Mo3 O32 96.6(5) . .
O13 Mo3 O32 89.2(5) . .
O27 Mo3 O32 63.4(5) 5_565 .
O24 Mo3 O29 159.5(5) . .
O28 Mo3 O29 95.2(5) . .
O16 Mo3 O29 64.9(4) . .
O13 Mo3 O29 63.9(4) . .
O27 Mo3 O29 92.1(5) 5_565 .
O32 Mo3 O29 41.0(4) . .
O26 Mo4 O19 103.3(5) . .
O26 Mo4 O13 101.2(5) . .
O19 Mo4 O13 93.7(5) . .
O26 Mo4 O11 102.5(4) . .
O19 Mo4 O11 153.7(5) . .
O13 Mo4 O11 86.4(4) . .
O26 Mo4 O21 103.1(5) . .
O19 Mo4 O21 88.4(4) . .
O13 Mo4 O21 154.4(5) . .
O11 Mo4 O21 80.7(4) . .
O26 Mo4 O30 159.5(5) . 5_565
O19 Mo4 O30 62.9(5) . 5_565
O13 Mo4 O30 95.0(5) . 5_565
O11 Mo4 O30 90.9(4) . 5_565
O21 Mo4 O30 63.4(5) . 5_565
O14 Mo5 O22 104.1(5) . .
O14 Mo5 O17 103.7(5) . .
O22 Mo5 O17 95.5(5) . .
O14 Mo5 O19 100.2(5) . 5_565
O22 Mo5 O19 87.4(4) . 5_565
O17 Mo5 O19 154.4(5) . 5_565
O14 Mo5 O18 101.9(4) . .
O22 Mo5 O18 152.2(5) . .
O17 Mo5 O18 87.8(4) . .
O19 Mo5 O18 78.4(4) 5_565 .
O14 Mo5 O30 156.1(5) . .
O22 Mo5 O30 63.2(5) . .
O17 Mo5 O30 97.9(5) . .
O19 Mo5 O30 60.8(5) 5_565 .
O18 Mo5 O30 88.9(4) . .
O23 Mo6 O20 102.6(5) . .
O23 Mo6 O21 103.6(5) . .
O20 Mo6 O21 94.9(5) . .
O23 Mo6 O22 102.3(5) . 5_565
O20 Mo6 O22 153.8(5) . 5_565
O21 Mo6 O22 87.1(4) . 5_565
O23 Mo6 O28 99.1(5) . 5_565
O20 Mo6 O28 88.7(4) . 5_565
O21 Mo6 O28 155.6(5) . 5_565
O22 Mo6 O28 79.5(5) 5_565 5_565
O23 Mo6 O30 157.6(4) . 5_565
O20 Mo6 O30 97.1(5) . 5_565
O21 Mo6 O30 63.9(5) . 5_565
O22 Mo6 O30 60.4(4) 5_565 5_565
O28 Mo6 O30 91.8(5) 5_565 5_565
O23 Mo6 O32 157.3(4) . 5_565
O20 Mo6 O32 65.1(4) . 5_565
O21 Mo6 O32 96.6(5) . 5_565
O22 Mo6 O32 88.7(5) 5_565 5_565
O28 Mo6 O32 63.1(4) 5_565 5_565
O30 Mo6 O32 43.9(4) 5_565 5_565
O1 C1 N2 126.9(9) . .
O1 C1 N1 124.6(10) . .
N2 C1 N1 108.6(9) . .
O6 C2 N1 112.0(9) . 2_454
O6 C2 N2 107.3(8) . .
N1 C2 N2 114.6(9) 2_454 .
O6 C2 C2 115.3(6) . 2_454
N1 C2 C2 103.1(8) 2_454 2_454
N2 C2 C2 104.4(9) . 2_454
N3 C3 N2 114.4(8) . .
N3 C3 H3A 108.7 . .
N2 C3 H3A 108.7 . .
N3 C3 H3B 108.7 . .
N2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
O2 C4 N4 125.1(10) . .
O2 C4 N3 125.8(10) . .
N4 C4 N3 109.0(9) . .
O2 C4 K1 43.8(5) . .
N4 C4 K1 113.6(7) . .
N3 C4 K1 118.1(6) . .
O7 C5 N3 110.5(9) . .
O7 C5 N5 109.0(9) . .
N3 C5 N5 116.3(8) . .
O7 C5 C6 115.7(8) . .
N3 C5 C6 103.2(8) . .
N5 C5 C6 102.1(8) . .
O8 C6 N4 111.9(8) . .
O8 C6 N6 107.5(8) . .
N4 C6 N6 117.7(9) . .
O8 C6 C5 114.8(9) . .
N4 C6 C5 102.5(8) . .
N6 C6 C5 102.3(8) . .
O5 C7 N6 126.0(11) . .
O5 C7 N5 125.2(10) . .
N6 C7 N5 108.8(9) . .
N7 C8 N4 115.6(8) . .
N7 C8 H8A 108.4 . .
N4 C8 H8A 108.4 . .
N7 C8 H8B 108.4 . .
N4 C8 H8B 108.4 . .
H8A C8 H8B 107.4 . .
N9 C9 N6 113.9(9) . .
N9 C9 H9A 108.8 . .
N6 C9 H9A 108.8 . .
N9 C9 H9B 108.8 . .
N6 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
O3 C10 N8 126.5(11) . .
O3 C10 N7 124.1(11) . .
N8 C10 N7 109.4(9) . .
O3 C10 K1 40.0(6) . .
N8 C10 K1 120.0(7) . .
N7 C10 K1 112.9(7) . .
O9 C11 N9 109.4(9) . .
O9 C11 N7 109.6(9) . .
N9 C11 N7 115.5(9) . .
O9 C11 C12 114.3(10) . .
N9 C11 C12 103.4(8) . .
N7 C11 C12 104.7(8) . .
O10 C12 N10 111.3(9) . .
O10 C12 N8 111.2(9) . .
N10 C12 N8 113.6(9) . .
O10 C12 C11 116.5(10) . .
N10 C12 C11 101.9(8) . .
N8 C12 C11 102.0(8) . .
O4 C13 N9 126.2(10) . .
O4 C13 N10 123.8(10) . .
N9 C13 N10 110.0(9) . .
O4 C13 K1 39.0(5) . 2_454
N9 C13 K1 118.2(7) . 2_454
N10 C13 K1 114.7(7) . 2_454
N8 C14 N10 114.4(9) . 2_454
N8 C14 H14A 108.7 . .
N10 C14 H14A 108.7 2_454 .
N8 C14 H14B 108.7 . .
N10 C14 H14B 108.7 2_454 .
H14A C14 H14B 107.6 . .
N1 C15 N5 114.0(8) 2_454 .
N1 C15 H15A 108.7 2_454 .
N5 C15 H15A 108.7 . .
N1 C15 H15B 108.7 2_454 .
N5 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C1 N1 C15 123.6(9) . 2_454
C1 N1 C2 111.9(8) . 2_454
C15 N1 C2 124.5(8) 2_454 2_454
C1 N2 C3 122.0(8) . .
C1 N2 C2 111.9(8) . .
C3 N2 C2 125.6(8) . .
C4 N3 C5 112.4(9) . .
C4 N3 C3 123.5(9) . .
C5 N3 C3 124.1(9) . .
C4 N4 C6 112.9(9) . .
C4 N4 C8 125.6(9) . .
C6 N4 C8 121.5(9) . .
C7 N5 C15 123.7(8) . .
C7 N5 C5 112.5(9) . .
C15 N5 C5 123.5(9) . .
C7 N6 C6 114.3(10) . .
C7 N6 C9 122.2(9) . .
C6 N6 C9 123.2(9) . .
C10 N7 C8 124.4(9) . .
C10 N7 C11 111.0(9) . .
C8 N7 C11 124.1(9) . .
C10 N8 C14 123.4(9) . .
C10 N8 C12 113.0(9) . .
C14 N8 C12 123.5(9) . .
C13 N9 C9 123.1(9) . .
C13 N9 C11 112.5(9) . .
C9 N9 C11 124.4(9) . .
C13 N10 C14 124.0(9) . 2_454
C13 N10 C12 111.9(9) . .
C14 N10 C12 123.3(10) 2_454 .
C1 O1 K1 121.1(7) . .
C4 O2 K1 117.6(6) . .
C10 O3 K1 122.3(7) . .
C13 O4 K1 123.8(7) . 2_454
C7 O5 K1 122.7(8) . 2_454
C2 O6 H6 109.5 . .
C5 O7 H7 109.5 . .
C6 O8 H8 109.5 . .
C11 O9 H9 109.5 . .
C12 O10 H10 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W K1 3.216(6) 2_454
O1W K1 3.216(6) .
O3W K1 2.277(15) .
O4W K1 3.339(19) 4_444
K1 O3 2.557(10) .
K1 O2 2.635(9) .
K1 O4 2.642(10) 2_454
K1 O5 2.756(11) 2_454
K1 O1 2.786(11) .
K1 O4W 3.339(19) 4_454
K1 C10 3.364(13) .
K1 C4 3.378(12) .
K1 C13 3.490(12) 2_454
O11 Mo1 1.809(8) .
O11 Mo4 1.968(9) .
O12 Mo1 1.843(8) .
O12 Mo2 1.971(9) .
O13 Mo4 1.835(8) .
O13 Mo3 1.954(8) .
O14 Mo5 1.668(13) .
O15 Mo1 1.645(9) .
O16 Mo3 1.845(8) .
O16 Mo1 1.969(8) .
O17 Mo5 1.820(10) .
O17 Mo1 1.981(8) .
O18 Mo2 1.806(8) .
O18 Mo5 1.976(8) .
O19 Mo4 1.806(10) .
O19 Mo5 1.974(10) 5_565
O20 Mo6 1.818(9) .
O20 Mo2 1.982(8) .
O21 Mo6 1.820(10) .
O21 Mo4 1.976(9) .
O22 Mo5 1.797(9) .
O22 Mo6 1.981(10) 5_565
O23 Mo6 1.655(7) .
O24 Mo3 1.649(7) .
O25 Mo2 1.662(8) .
O26 Mo4 1.640(8) .
O27 Mo2 1.823(9) .
O27 Mo3 1.986(9) 5_565
O28 Mo3 1.825(9) .
O28 Mo6 1.998(10) 5_565
O29 P1 1.493(12) .
O29 O31 1.641(17) 5_565
O29 O32 1.721(18) .
O29 O30 1.809(17) 5_565
O29 Mo1 2.456(12) .
O29 Mo3 2.483(11) .
O30 P1 1.576(13) .
O30 O29 1.809(17) 5_565
O30 O31 1.81(2) 5_565
O30 Mo4 2.422(14) 5_565
O30 Mo5 2.436(12) .
O30 Mo6 2.480(13) 5_565
O31 P1 1.502(13) .
O31 O29 1.641(17) 5_565
O31 O32 1.776(17) .
O31 O30 1.81(2) 5_565
O31 Mo1 2.427(14) 5_565
O31 Mo2 2.504(13) 5_565
O32 P1 1.549(12) .
O32 Mo3 2.434(12) .
O32 Mo2 2.467(13) 5_565
O32 Mo6 2.485(12) 5_565
P1 O29 1.493(12) 5_565
P1 O31 1.502(13) 5_565
P1 O32 1.549(12) 5_565
P1 O30 1.576(13) 5_565
Mo1 O31 2.427(14) 5_565
Mo2 O32 2.467(13) 5_565
Mo2 O31 2.504(13) 5_565
Mo3 O27 1.986(9) 5_565
Mo4 O30 2.422(14) 5_565
Mo5 O19 1.974(10) 5_565
Mo6 O22 1.981(10) 5_565
Mo6 O28 1.998(10) 5_565
Mo6 O30 2.480(13) 5_565
Mo6 O32 2.485(12) 5_565
C1 O1 1.220(12) .
C1 N2 1.366(13) .
C1 N1 1.404(12) .
C2 O6 1.382(12) .
C2 N1 1.441(13) 2_454
C2 N2 1.447(12) .
C2 C2 1.56(2) 2_454
C3 N3 1.442(14) .
C3 N2 1.444(13) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 O2 1.221(12) .
C4 N4 1.360(14) .
C4 N3 1.380(14) .
C5 O7 1.401(12) .
C5 N3 1.418(13) .
C5 N5 1.447(12) .
C5 C6 1.598(16) .
C6 O8 1.410(12) .
C6 N4 1.429(13) .
C6 N6 1.433(13) .
C7 O5 1.225(13) .
C7 N6 1.338(14) .
C7 N5 1.377(15) .
C8 N7 1.398(14) .
C8 N4 1.459(14) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 N9 1.424(14) .
C9 N6 1.484(15) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 O3 1.210(13) .
C10 N8 1.381(15) .
C10 N7 1.395(14) .
C11 O9 1.383(13) .
C11 N9 1.431(13) .
C11 N7 1.453(13) .
C11 C12 1.595(16) .
C12 O10 1.343(13) .
C12 N10 1.456(13) .
C12 N8 1.459(13) .
C13 O4 1.243(12) .
C13 N9 1.356(14) .
C13 N10 1.366(14) .
C13 K1 3.490(12) 2_454
C14 N8 1.428(14) .
C14 N10 1.434(14) 2_454
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 N1 1.441(12) 2_454
C15 N5 1.444(13) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
N1 C15 1.441(12) 2_454
N1 C2 1.441(13) 2_454
N10 C14 1.434(14) 2_454
O4 K1 2.642(10) 2_454
O5 K1 2.756(11) 2_454
O6 H6 0.8300 .
O7 H7 0.8300 .
O8 H8 0.8300 .
O9 H9 0.8300 .
O10 H10 0.8300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 214 79 ' '
2 1.000 0.000 0.500 214 79 ' '
3 0.500 0.500 0.500 214 79 ' '
4 0.500 0.500 1.000 214 79 ' '
