#------------------------------------------------------------------------------
#$Date: 2019-11-03 12:15:45 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/82/4128236.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_4128236
loop_
_publ_author_name
'Li, Chifeng'
'Mizuno, Noritaka'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Self-Assembly of Anionic Polyoxometalate-Organic Architectures Based on
 Lacunary Phosphomolybdates and Pyridyl Ligands.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7687
_journal_page_last               7692
_journal_paper_doi               10.1021/jacs.9b02541
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C94 H24 Mo18 N10 O62 P2'
_chemical_formula_weight         4074.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.5995(3)
_cell_length_b                   21.4956(2)
_cell_length_c                   27.1188(2)
_cell_measurement_reflns_used    29531
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.452
_cell_measurement_theta_min      1.115
_cell_volume                     20169.3(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            27922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.452
_diffrn_reflns_theta_min         1.115
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.068
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         27922
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0816
_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)+(0.1722P)²+86.9749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2441
_refine_ls_wR_factor_ref         0.2702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20807
_reflns_number_total             27922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02541_si_002.cif
_cod_data_source_block           TBA-II
_cod_database_code               4128236
_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.
;
_shelxl_version_number           2014/6
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C11 C 0.2071(2) 0.5286(4) 0.1047(4) 0.055(2) Uani 1 1 d . .
H11 H 0.1988 0.4880 0.0993 0.066 Uiso 1 1 calc R U
C12 C 0.1795(2) 0.5747(4) 0.1085(3) 0.052(2) Uani 1 1 d . .
H12 H 0.1534 0.5650 0.1052 0.062 Uiso 1 1 calc R U
C13 C 0.1908(2) 0.6356(4) 0.1172(3) 0.0443(17) Uani 1 1 d . .
C14 C 0.2309(2) 0.6456(3) 0.1213(3) 0.0391(14) Uani 1 1 d . .
H14 H 0.2401 0.6855 0.1274 0.047 Uiso 1 1 calc R U
C15 C 0.2564(2) 0.5980(3) 0.1164(2) 0.0371(14) Uani 1 1 d . .
H15 H 0.2827 0.6066 0.1188 0.045 Uiso 1 1 calc R U
C21 C 0.28278(19) 0.6284(3) 0.2747(2) 0.0355(13) Uani 1 1 d . .
H21 H 0.2819 0.6026 0.2472 0.043 Uiso 1 1 calc R U
C22 C 0.2625(2) 0.6834(3) 0.2739(3) 0.0398(15) Uani 1 1 d . .
H22 H 0.2496 0.6955 0.2454 0.048 Uiso 1 1 calc R U
C23 C 0.26138(18) 0.7213(3) 0.3161(2) 0.0337(13) Uani 1 1 d . .
C24 C 0.2824(2) 0.7019(4) 0.3566(3) 0.0409(15) Uani 1 1 d . .
H24 H 0.2824 0.7253 0.3855 0.049 Uiso 1 1 calc R U
C25 C 0.30339(19) 0.6471(3) 0.3535(2) 0.0359(13) Uani 1 1 d . .
H25 H 0.3179 0.6351 0.3808 0.043 Uiso 1 1 calc R U
C31 C 0.3923(2) 0.7556(4) 0.0983(3) 0.0489(19) Uani 1 1 d . .
H31 H 0.4132 0.7515 0.0770 0.059 Uiso 1 1 calc R U
C32 C 0.3683(2) 0.8066(4) 0.0924(3) 0.0500(19) Uani 1 1 d . .
H32 H 0.3737 0.8363 0.0685 0.060 Uiso 1 1 calc R U
C33 C 0.3363(2) 0.8129(3) 0.1221(3) 0.0405(15) Uani 1 1 d . .
C34 C 0.3314(2) 0.7682(3) 0.1585(3) 0.0385(14) Uani 1 1 d . .
H34 H 0.3109 0.7715 0.1806 0.046 Uiso 1 1 calc R U
C35 C 0.35664(19) 0.7195(3) 0.1622(3) 0.0366(14) Uani 1 1 d . .
H35 H 0.3523 0.6899 0.1866 0.044 Uiso 1 1 calc R U
C111 C 0.2448(4) 0.5391(6) 0.4353(5) 0.089(3) Uiso 1 1 d . U
C112 C 0.2266(6) 0.5972(9) 0.4591(7) 0.124(4) Uiso 1 1 d . U
C113 C 0.2590(4) 0.6275(6) 0.4826(5) 0.090(3) Uiso 1 1 d . U
C114 C 0.2454(6) 0.6949(9) 0.4988(7) 0.125(5) Uiso 1 1 d . U
C121 C 0.1937(8) 0.4606(12) 0.4510(11) 0.185(8) Uiso 1 1 d D U
C122 C 0.1707(8) 0.4049(13) 0.4298(10) 0.206(8) Uiso 1 1 d D U
C123 C 0.1499(9) 0.3717(13) 0.4761(11) 0.220(9) Uiso 1 1 d D U
C124 C 0.1171(8) 0.4245(14) 0.4755(12) 0.216(11) Uiso 1 1 d D U
C131 C 0.1836(6) 0.5246(9) 0.3743(8) 0.130(5) Uiso 1 1 d . U
C132 C 0.2004(5) 0.5669(9) 0.3359(7) 0.122(5) Uiso 1 1 d . U
C133 C 0.1732(6) 0.5962(10) 0.2976(8) 0.129(5) Uiso 1 1 d . U
C134 C 0.1660(10) 0.6488(16) 0.2832(12) 0.214(11) Uiso 1 1 d . U
C141 C 0.2356(5) 0.4417(8) 0.3758(6) 0.106(5) Uiso 1 1 d . .
C142 C 0.2595(6) 0.4025(9) 0.4069(8) 0.130(6) Uiso 1 1 d . .
C143 C 0.2807(8) 0.3516(13) 0.3620(11) 0.185(10) Uiso 1 1 d . .
C144 C 0.3164(14) 0.326(2) 0.3986(18) 0.32(2) Uiso 1 1 d . .
C211 C 0.4541(5) 0.2949(8) 0.3006(6) 0.113(5) Uiso 1 1 d D .
C212 C 0.4641(6) 0.2843(9) 0.3574(6) 0.139(7) Uiso 1 1 d D .
C213 C 0.4256(7) 0.3044(13) 0.3850(10) 0.186(10) Uiso 1 1 d D .
C214 C 0.4261(13) 0.3786(14) 0.3844(17) 0.31(2) Uiso 1 1 d D .
C221 C 0.4814(6) 0.1936(9) 0.2653(7) 0.127(6) Uiso 1 1 d . .
C222 C 0.4404(11) 0.1486(19) 0.2460(15) 0.255(16) Uiso 1 1 d D .
C223 C 0.4545(18) 0.083(2) 0.225(2) 0.38(3) Uiso 1 1 d D .
C224 C 0.4783(16) 0.063(3) 0.1740(18) 0.38(3) Uiso 1 1 d D .
C231 C 0.4697(5) 0.2847(8) 0.2092(6) 0.109(5) Uiso 1 1 d . .
C232 C 0.4975(5) 0.2657(8) 0.1693(6) 0.112(5) Uiso 1 1 d . .
C233 C 0.4792(4) 0.2784(7) 0.1192(5) 0.090(4) Uiso 1 1 d . .
C234 C 0.4448(5) 0.2390(9) 0.1114(7) 0.122(6) Uiso 1 1 d . .
C241 C 0.5264(5) 0.2811(8) 0.2739(6) 0.116(5) Uiso 1 1 d . .
C242 C 0.5365(6) 0.3517(10) 0.2800(7) 0.134(6) Uiso 1 1 d . .
C243 C 0.5800(8) 0.3576(14) 0.2896(10) 0.181(10) Uiso 1 1 d . .
C244 C 0.5910(10) 0.4259(18) 0.2983(14) 0.239(15) Uiso 1 1 d . .
N1 N 0.24538(17) 0.5395(3) 0.1083(2) 0.0400(13) Uani 1 1 d . .
N2 N 0.30398(16) 0.6108(3) 0.3141(2) 0.0355(11) Uani 1 1 d . .
N3 N 0.38707(17) 0.7121(3) 0.1326(2) 0.0401(13) Uani 1 1 d . .
N11 N 0.2129(3) 0.4875(5) 0.4073(4) 0.086(3) Uiso 1 1 d . .
N12 N 0.4851(4) 0.2644(6) 0.2647(5) 0.098(3) Uiso 1 1 d . .
O1 O 0.33613(15) 0.6454(2) 0.05879(19) 0.0441(11) Uani 1 1 d . .
O2 O 0.23462(15) 0.5239(3) 0.2152(2) 0.0458(12) Uani 1 1 d . .
O3 O 0.36900(14) 0.6873(2) 0.27811(17) 0.0374(10) Uani 1 1 d . .
O4 O 0.36880(17) 0.5603(3) -0.0013(2) 0.0565(15) Uani 1 1 d . .
O5 O 0.26595(18) 0.4276(3) 0.0561(2) 0.0570(15) Uani 1 1 d . .
O6 O 0.23854(18) 0.4081(3) 0.2527(3) 0.0628(16) Uani 1 1 d . .
O7 O 0.32590(17) 0.5043(3) 0.3701(2) 0.0499(13) Uani 1 1 d . .
O8 O 0.44026(16) 0.6527(3) 0.3053(2) 0.0507(13) Uani 1 1 d . .
O9 O 0.46580(14) 0.6710(3) 0.1291(2) 0.0476(12) Uani 1 1 d . .
O10 O 0.31637(14) 0.5244(2) 0.07186(18) 0.0406(11) Uani 1 1 d . .
O11 O 0.26117(15) 0.4300(2) 0.1556(2) 0.0478(13) Uani 1 1 d . .
O12 O 0.29364(14) 0.4981(2) 0.27679(19) 0.0393(10) Uani 1 1 d . .
O13 O 0.37944(14) 0.5733(2) 0.32301(18) 0.0399(10) Uani 1 1 d . .
O14 O 0.41658(12) 0.6463(2) 0.20590(17) 0.0351(9) Uani 1 1 d . .
O15 O 0.41079(14) 0.6107(3) 0.07582(19) 0.0430(11) Uani 1 1 d . .
O16 O 0.38886(15) 0.4883(3) 0.0805(2) 0.0462(12) Uani 1 1 d . .
O17 O 0.33273(16) 0.4134(2) 0.1090(2) 0.0482(13) Uani 1 1 d . .
O18 O 0.31701(16) 0.4029(2) 0.2243(2) 0.0454(12) Uani 1 1 d . .
O19 O 0.36415(15) 0.4518(2) 0.29018(19) 0.0414(11) Uani 1 1 d . .
O20 O 0.43097(14) 0.5420(2) 0.25116(19) 0.0400(11) Uani 1 1 d . .
O21 O 0.44692(14) 0.5512(2) 0.15590(19) 0.0398(10) Uani 1 1 d . .
O22 O 0.40434(19) 0.3639(3) 0.0712(3) 0.0631(17) Uani 1 1 d . .
O23 O 0.3685(2) 0.3215(3) 0.2671(3) 0.0694(19) Uani 1 1 d . .
O24 O 0.49248(17) 0.4719(3) 0.2183(2) 0.0551(14) Uani 1 1 d . .
O25 O 0.37972(18) 0.3601(2) 0.1721(2) 0.0547(14) Uani 1 1 d . .
O26 O 0.42361(16) 0.4136(3) 0.2401(2) 0.0494(13) Uani 1 1 d . .
O27 O 0.43910(15) 0.4330(3) 0.1444(2) 0.0503(13) Uani 1 1 d . .
O28 O 0.36507(12) 0.5838(2) 0.14551(16) 0.0310(9) Uani 1 1 d . .
O29 O 0.30948(13) 0.5168(2) 0.17375(17) 0.0330(9) Uani 1 1 d . .
O30 O 0.35255(12) 0.56852(19) 0.23601(16) 0.0293(8) Uani 1 1 d . .
O31 O 0.37746(13) 0.4797(2) 0.18530(18) 0.0356(10) Uani 1 1 d . .
P1 P 0.35084(4) 0.53779(7) 0.18489(6) 0.0285(3) Uani 1 1 d . .
Mo1 Mo 0.36117(2) 0.57641(3) 0.05911(2) 0.04016(15) Uani 1 1 d . .
Mo2 Mo 0.29091(2) 0.46013(3) 0.10323(3) 0.04001(15) Uani 1 1 d . .
Mo3 Mo 0.26508(2) 0.46211(3) 0.22272(3) 0.04093(15) Uani 1 1 d . .
Mo4 Mo 0.33862(2) 0.51859(3) 0.31056(2) 0.03518(14) Uani 1 1 d . .
Mo5 Mo 0.40135(2) 0.62747(3) 0.27314(2) 0.03348(13) Uani 1 1 d . .
Mo6 Mo 0.42706(2) 0.62563(3) 0.14139(2) 0.03522(14) Uani 1 1 d . .
Mo7 Mo 0.39336(2) 0.41816(3) 0.11449(3) 0.04638(17) Uani 1 1 d . .
Mo8 Mo 0.36727(2) 0.38750(3) 0.23239(3) 0.04729(17) Uani 1 1 d . .
Mo9 Mo 0.44441(2) 0.48116(3) 0.20913(3) 0.04301(16) Uani 1 1 d . .
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'
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_3
N1 C11 C12 123.3(7) .
N1 C11 H11 118.3 .
C12 C11 H11 118.3 .
C11 C12 C13 119.7(7) .
C11 C12 H12 120.1 .
C13 C12 H12 120.1 .
C12 C13 C14 115.8(7) .
C12 C13 C33 123.5(7) 4_565
C14 C13 C33 120.8(7) 4_565
C15 C14 C13 121.3(7) .
C15 C14 H14 119.4 .
C13 C14 H14 119.4 .
N1 C15 C14 122.6(7) .
N1 C15 H15 118.7 .
C14 C15 H15 118.7 .
N2 C21 C22 122.1(6) .
N2 C21 H21 119.0 .
C22 C21 H21 119.0 .
C21 C22 C23 120.0(6) .
C21 C22 H22 120.0 .
C23 C22 H22 120.0 .
C24 C23 C22 117.3(6) .
C24 C23 C23 122.4(5) 4_565
C22 C23 C23 120.3(4) 4_565
C23 C24 C25 118.9(6) .
C23 C24 H24 120.6 .
C25 C24 H24 120.6 .
N2 C25 C24 123.9(6) .
N2 C25 H25 118.1 .
C24 C25 H25 118.1 .
N3 C31 C32 123.7(6) .
N3 C31 H31 118.1 .
C32 C31 H31 118.1 .
C33 C32 C31 119.6(7) .
C33 C32 H32 120.2 .
C31 C32 H32 120.2 .
C32 C33 C34 116.6(6) .
C32 C33 C13 122.7(7) 4_565
C34 C33 C13 120.8(6) 4_565
C35 C34 C33 120.2(6) .
C35 C34 H34 119.9 .
C33 C34 H34 119.9 .
N3 C35 C34 123.5(7) .
N3 C35 H35 118.2 .
C34 C35 H35 118.2 .
C112 C111 N11 116.2(12) .
C113 C112 C111 103.4(14) .
C112 C113 C114 107.5(14) .
N11 C121 C122 104(2) .
C121 C122 C123 106(2) .
C124 C123 C122 89.7(17) .
C132 C131 N11 117.0(16) .
C131 C132 C133 118.8(17) .
C134 C133 C132 136(3) .
C142 C141 N11 110.1(15) .
C141 C142 C143 101.2(17) .
C144 C143 C142 96(2) .
N12 C211 C212 112.7(13) .
C213 C212 C211 103.6(16) .
C212 C213 C214 105(2) .
N12 C221 C222 126.8(19) .
C223 C222 C221 110(3) .
C222 C223 C224 132(5) .
C232 C231 N12 112.0(13) .
C231 C232 C233 108.9(14) .
C234 C233 C232 111.1(13) .
N12 C241 C242 117.8(15) .
C243 C242 C241 108.6(19) .
C242 C243 C244 110(3) .
C15 N1 C11 117.3(6) .
C15 N1 Mo2 120.5(5) .
C11 N1 Mo2 122.2(5) .
C25 N2 C21 117.8(6) .
C25 N2 Mo4 123.0(4) .
C21 N2 Mo4 119.2(4) .
C31 N3 C35 116.3(6) .
C31 N3 Mo6 123.4(5) .
C35 N3 Mo6 120.2(5) .
C121 N11 C141 115.4(14) .
C121 N11 C131 111.4(15) .
C141 N11 C131 110.0(12) .
C121 N11 C111 100.7(13) .
C141 N11 C111 109.3(10) .
C131 N11 C111 109.5(11) .
C241 N12 C221 108.5(13) .
C241 N12 C211 116.3(12) .
C221 N12 C211 110.4(13) .
C241 N12 C231 113.3(12) .
C221 N12 C231 104.3(12) .
C211 N12 C231 103.4(11) .
Mo2 O10 Mo1 153.3(3) .
Mo2 O11 Mo3 123.2(3) .
Mo4 O12 Mo3 153.9(3) .
Mo4 O13 Mo5 123.2(3) .
Mo6 O14 Mo5 153.7(3) .
Mo6 O15 Mo1 123.5(3) .
Mo7 O16 Mo1 155.1(3) .
Mo2 O17 Mo7 142.6(3) .
Mo8 O18 Mo3 154.8(3) .
Mo4 O19 Mo8 142.5(3) .
Mo9 O20 Mo5 155.0(3) .
Mo6 O21 Mo9 141.5(3) .
Mo8 O25 Mo7 123.4(3) .
Mo9 O26 Mo8 123.3(3) .
Mo7 O27 Mo9 123.6(3) .
P1 O28 Mo6 125.2(2) .
P1 O28 Mo1 129.0(3) .
Mo6 O28 Mo1 91.79(16) .
P1 O29 Mo3 130.4(3) .
P1 O29 Mo2 124.6(3) .
Mo3 O29 Mo2 91.25(15) .
P1 O30 Mo5 130.5(2) .
P1 O30 Mo4 125.1(2) .
Mo5 O30 Mo4 91.45(15) .
P1 O31 Mo8 125.8(3) .
P1 O31 Mo7 125.1(3) .
Mo8 O31 Mo7 90.26(15) .
P1 O31 Mo9 124.3(3) .
Mo8 O31 Mo9 90.55(16) .
Mo7 O31 Mo9 90.09(15) .
O29 P1 O30 109.9(3) .
O29 P1 O28 110.6(3) .
O30 P1 O28 109.7(2) .
O29 P1 O31 108.6(3) .
O30 P1 O31 108.5(2) .
O28 P1 O31 109.5(3) .
O4 Mo1 O1 104.5(3) .
O4 Mo1 O15 99.6(3) .
O1 Mo1 O15 96.9(2) .
O4 Mo1 O10 100.3(3) .
O1 Mo1 O10 95.4(2) .
O15 Mo1 O10 153.1(2) .
O4 Mo1 O16 90.7(3) .
O1 Mo1 O16 164.6(2) .
O15 Mo1 O16 83.0(2) .
O10 Mo1 O16 78.8(2) .
O4 Mo1 O28 165.4(2) .
O1 Mo1 O28 88.6(2) .
O15 Mo1 O28 71.81(19) .
O10 Mo1 O28 84.69(18) .
O16 Mo1 O28 76.73(17) .
O5 Mo2 O17 104.5(3) .
O5 Mo2 O10 101.8(3) .
O17 Mo2 O10 94.3(3) .
O5 Mo2 O11 98.6(3) .
O17 Mo2 O11 100.7(3) .
O10 Mo2 O11 150.7(2) .
O5 Mo2 N1 90.1(2) .
O17 Mo2 N1 164.9(2) .
O10 Mo2 N1 78.5(2) .
O11 Mo2 N1 80.6(2) .
O5 Mo2 O29 164.7(2) .
O17 Mo2 O29 89.9(2) .
O10 Mo2 O29 81.77(19) .
O11 Mo2 O29 73.3(2) .
N1 Mo2 O29 75.95(18) .
O6 Mo3 O2 104.8(3) .
O6 Mo3 O12 100.8(3) .
O2 Mo3 O12 95.4(2) .
O6 Mo3 O11 99.7(3) .
O2 Mo3 O11 97.0(2) .
O12 Mo3 O11 152.4(2) .
O6 Mo3 O18 92.1(3) .
O2 Mo3 O18 162.8(2) .
O12 Mo3 O18 78.4(2) .
O11 Mo3 O18 82.5(2) .
O6 Mo3 O29 166.7(3) .
O2 Mo3 O29 87.0(2) .
O12 Mo3 O29 83.90(18) .
O11 Mo3 O29 72.2(2) .
O18 Mo3 O29 76.50(18) .
O7 Mo4 O19 106.1(3) .
O7 Mo4 O12 102.0(3) .
O19 Mo4 O12 94.1(2) .
O7 Mo4 O13 97.9(3) .
O19 Mo4 O13 100.9(2) .
O12 Mo4 O13 150.5(2) .
O7 Mo4 N2 89.0(2) .
O19 Mo4 N2 164.2(2) .
O12 Mo4 N2 77.9(2) .
O13 Mo4 N2 81.1(2) .
O7 Mo4 O30 163.0(2) .
O19 Mo4 O30 90.0(2) .
O12 Mo4 O30 81.68(19) .
O13 Mo4 O30 73.23(19) .
N2 Mo4 O30 75.53(16) .
O8 Mo5 O3 103.8(3) .
O8 Mo5 O13 98.3(2) .
O3 Mo5 O13 98.1(2) .
O8 Mo5 O14 101.6(2) .
O3 Mo5 O14 95.5(2) .
O13 Mo5 O14 152.4(2) .
O8 Mo5 O20 92.1(2) .
O3 Mo5 O20 163.7(2) .
O13 Mo5 O20 82.5(2) .
O14 Mo5 O20 78.0(2) .
O8 Mo5 O30 165.8(2) .
O3 Mo5 O30 88.2(2) .
O13 Mo5 O30 72.11(18) .
O14 Mo5 O30 84.50(17) .
O20 Mo5 O30 76.45(16) .
O9 Mo6 O21 104.8(2) .
O9 Mo6 O14 101.8(2) .
O21 Mo6 O14 94.7(2) .
O9 Mo6 O15 98.5(3) .
O21 Mo6 O15 99.8(2) .
O14 Mo6 O15 151.1(2) .
O9 Mo6 O28 164.2(2) .
O21 Mo6 O28 89.90(19) .
O14 Mo6 O28 82.28(17) .
O15 Mo6 O28 72.88(19) .
O9 Mo6 N3 89.4(2) .
O21 Mo6 N3 165.1(2) .
O14 Mo6 N3 77.7(2) .
O15 Mo6 N3 82.1(2) .
O28 Mo6 N3 76.43(18) .
O22 Mo7 O16 104.2(3) .
O22 Mo7 O27 103.6(3) .
O16 Mo7 O27 99.2(3) .
O22 Mo7 O25 99.2(3) .
O16 Mo7 O25 153.0(2) .
O27 Mo7 O25 88.1(3) .
O22 Mo7 O17 98.1(3) .
O16 Mo7 O17 85.2(2) .
O27 Mo7 O17 155.9(2) .
O25 Mo7 O17 78.2(2) .
O22 Mo7 O31 170.0(3) .
O16 Mo7 O31 85.8(2) .
O27 Mo7 O31 75.15(19) .
O25 Mo7 O31 70.9(2) .
O17 Mo7 O31 81.64(18) .
O23 Mo8 O18 104.3(3) .
O23 Mo8 O25 103.0(3) .
O18 Mo8 O25 100.6(3) .
O23 Mo8 O26 98.6(3) .
O18 Mo8 O26 153.3(2) .
O25 Mo8 O26 87.4(3) .
O23 Mo8 O19 97.9(3) .
O18 Mo8 O19 85.4(2) .
O25 Mo8 O19 156.0(2) .
O26 Mo8 O19 77.9(2) .
O23 Mo8 O31 170.1(3) .
O18 Mo8 O31 85.7(2) .
O25 Mo8 O31 75.4(2) .
O26 Mo8 O31 71.62(19) .
O19 Mo8 O31 81.95(18) .
O24 Mo9 O20 104.3(3) .
O24 Mo9 O26 103.0(3) .
O20 Mo9 O26 100.7(2) .
O24 Mo9 O27 98.9(3) .
O20 Mo9 O27 152.8(2) .
O26 Mo9 O27 87.5(3) .
O24 Mo9 O21 98.4(3) .
O20 Mo9 O21 85.7(2) .
O26 Mo9 O21 155.3(2) .
O27 Mo9 O21 77.0(2) .
O24 Mo9 O31 169.7(2) .
O20 Mo9 O31 86.03(18) .
O26 Mo9 O31 74.5(2) .
O27 Mo9 O31 71.11(18) .
O21 Mo9 O31 82.17(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 N1 1.350(9) .
C11 C12 1.379(11) .
C11 H11 0.9300 .
C12 C13 1.386(11) .
C12 H12 0.9300 .
C13 C14 1.408(10) .
C13 C33 1.457(10) 4_565
C14 C15 1.358(10) .
C14 H14 0.9300 .
C15 N1 1.332(9) .
C15 H15 0.9300 .
C21 N2 1.351(8) .
C21 C22 1.373(9) .
C21 H21 0.9300 .
C22 C23 1.405(9) .
C22 H22 0.9300 .
C23 C24 1.382(9) .
C23 C23 1.465(12) 4_565
C24 C25 1.388(10) .
C24 H24 0.9300 .
C25 N2 1.323(9) .
C25 H25 0.9300 .
C31 N3 1.332(9) .
C31 C32 1.384(10) .
C31 H31 0.9300 .
C32 C33 1.375(10) .
C32 H32 0.9300 .
C33 C34 1.388(10) .
C33 C13 1.457(10) 4_565
C34 C35 1.367(9) .
C34 H34 0.9300 .
C35 N3 1.333(8) .
C35 H35 0.9300 .
C111 C112 1.54(2) .
C111 N11 1.738(17) .
C112 C113 1.45(2) .
C113 C114 1.59(2) .
C121 N11 1.48(3) .
C121 C122 1.548(18) .
C122 C123 1.614(18) .
C123 C124 1.606(18) .
C131 C132 1.50(3) .
C131 N11 1.57(2) .
C132 C133 1.54(3) .
C133 C134 1.22(3) .
C141 C142 1.45(2) .
C141 N11 1.522(19) .
C142 C143 1.79(3) .
C143 C144 1.67(5) .
C211 N12 1.59(2) .
C211 C212 1.595(16) .
C212 C213 1.590(17) .
C213 C214 1.596(18) .
C221 N12 1.53(2) .
C221 C222 1.80(4) .
C222 C223 1.605(19) .
C223 C224 1.65(2) .
C231 C232 1.50(2) .
C231 N12 1.66(2) .
C232 C233 1.52(2) .
C233 C234 1.47(2) .
C241 N12 1.49(2) .
C241 C242 1.57(3) .
C242 C243 1.53(3) .
C243 C244 1.54(4) .
N1 Mo2 2.326(6) .
N2 Mo4 2.319(6) .
N3 Mo6 2.330(6) .
O1 Mo1 1.717(5) .
O2 Mo3 1.707(6) .
O3 Mo5 1.710(5) .
O4 Mo1 1.696(6) .
O5 Mo2 1.693(6) .
O6 Mo3 1.689(6) .
O7 Mo4 1.702(5) .
O8 Mo5 1.694(5) .
O9 Mo6 1.691(5) .
O10 Mo2 1.847(5) .
O10 Mo1 1.942(5) .
O11 Mo2 1.870(6) .
O11 Mo3 1.951(6) .
O12 Mo4 1.858(5) .
O12 Mo3 1.930(5) .
O13 Mo4 1.869(5) .
O13 Mo5 1.939(5) .
O14 Mo6 1.841(5) .
O14 Mo5 1.941(5) .
O15 Mo6 1.892(5) .
O15 Mo1 1.922(5) .
O16 Mo7 1.774(6) .
O16 Mo1 2.200(6) .
O17 Mo2 1.768(5) .
O17 Mo7 2.105(6) .
O18 Mo8 1.783(5) .
O18 Mo3 2.203(5) .
O19 Mo4 1.774(5) .
O19 Mo8 2.092(5) .
O20 Mo9 1.795(5) .
O20 Mo5 2.187(5) .
O21 Mo6 1.785(5) .
O21 Mo9 2.087(5) .
O22 Mo7 1.698(6) .
O23 Mo8 1.705(7) .
O24 Mo9 1.694(6) .
O25 Mo8 1.791(7) .
O25 Mo7 2.054(7) .
O26 Mo9 1.825(6) .
O26 Mo8 2.039(6) .
O27 Mo7 1.807(6) .
O27 Mo9 2.046(5) .
O28 P1 1.537(5) .
O28 Mo6 2.328(4) .
O28 Mo1 2.352(4) .
O29 P1 1.531(5) .
O29 Mo3 2.346(5) .
O29 Mo2 2.357(5) .
O30 P1 1.537(5) .
O30 Mo5 2.339(4) .
O30 Mo4 2.339(4) .
O31 P1 1.552(4) .
O31 Mo8 2.384(5) .
O31 Mo7 2.395(5) .
O31 Mo9 2.405(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C11 C12 C13 -1.0(15) . .
C11 C12 C13 C14 0.4(13) . .
C11 C12 C13 C33 -179.6(9) . 4_565
C12 C13 C14 C15 0.6(11) . .
C33 C13 C14 C15 -179.4(7) 4_565 .
C13 C14 C15 N1 -1.1(11) . .
N2 C21 C22 C23 -4.2(11) . .
C21 C22 C23 C24 2.4(11) . .
C21 C22 C23 C23 -177.6(8) . 4_565
C22 C23 C24 C25 0.3(11) . .
C23 C23 C24 C25 -179.6(8) 4_565 .
C23 C24 C25 N2 -1.6(11) . .
N3 C31 C32 C33 -2.2(15) . .
C31 C32 C33 C34 3.4(13) . .
C31 C32 C33 C13 -178.4(9) . 4_565
C32 C33 C34 C35 -2.9(12) . .
C13 C33 C34 C35 178.8(7) 4_565 .
C33 C34 C35 N3 1.2(12) . .
N11 C111 C112 C113 175.1(11) . .
C111 C112 C113 C114 168.4(12) . .
N11 C121 C122 C123 178.1(19) . .
C121 C122 C123 C124 79(3) . .
N11 C131 C132 C133 170.6(15) . .
C131 C132 C133 C134 126(4) . .
N11 C141 C142 C143 177.3(14) . .
C141 C142 C143 C144 163(2) . .
N12 C211 C212 C213 -167.7(15) . .
C211 C212 C213 C214 -77(3) . .
N12 C221 C222 C223 149(3) . .
C221 C222 C223 C224 -69(7) . .
N12 C231 C232 C233 172.9(12) . .
C231 C232 C233 C234 -64.9(17) . .
N12 C241 C242 C243 179.3(16) . .
C241 C242 C243 C244 -177(2) . .
C14 C15 N1 C11 0.5(11) . .
C14 C15 N1 Mo2 -177.8(5) . .
C12 C11 N1 C15 0.5(14) . .
C12 C11 N1 Mo2 178.8(7) . .
C24 C25 N2 C21 -0.1(11) . .
C24 C25 N2 Mo4 -179.0(5) . .
C22 C21 N2 C25 3.0(10) . .
C22 C21 N2 Mo4 -178.0(5) . .
C32 C31 N3 C35 0.3(13) . .
C32 C31 N3 Mo6 178.9(7) . .
C34 C35 N3 C31 0.2(11) . .
C34 C35 N3 Mo6 -178.5(6) . .
C122 C121 N11 C141 -52(2) . .
C122 C121 N11 C131 75(2) . .
C122 C121 N11 C111 -169.2(17) . .
C142 C141 N11 C121 -46(2) . .
C142 C141 N11 C131 -173.5(14) . .
C142 C141 N11 C111 66.2(16) . .
C132 C131 N11 C121 165.6(18) . .
C132 C131 N11 C141 -65.0(19) . .
C132 C131 N11 C111 55.1(19) . .
C112 C111 N11 C121 -71.2(17) . .
C112 C111 N11 C141 166.9(13) . .
C112 C111 N11 C131 46.3(16) . .
C242 C241 N12 C221 -174.2(15) . .
C242 C241 N12 C211 -49(2) . .
C242 C241 N12 C231 70.5(18) . .
C222 C221 N12 C241 -168(2) . .
C222 C221 N12 C211 63(2) . .
C222 C221 N12 C231 -47(2) . .
C212 C211 N12 C241 -52.3(19) . .
C212 C211 N12 C221 71.8(18) . .
C212 C211 N12 C231 -177.2(14) . .
C232 C231 N12 C241 47.4(17) . .
C232 C231 N12 C221 -70.4(17) . .
C232 C231 N12 C211 174.2(13) . .
Mo3 O29 P1 O30 -46.7(4) . .
Mo2 O29 P1 O30 -175.1(3) . .
Mo3 O29 P1 O28 -168.0(3) . .
Mo2 O29 P1 O28 63.5(3) . .
Mo3 O29 P1 O31 71.8(4) . .
Mo2 O29 P1 O31 -56.6(4) . .
Mo5 O30 P1 O29 -167.6(3) . .
Mo4 O30 P1 O29 62.7(3) . .
Mo5 O30 P1 O28 -45.7(4) . .
Mo4 O30 P1 O28 -175.5(2) . .
Mo5 O30 P1 O31 73.8(4) . .
Mo4 O30 P1 O31 -55.9(3) . .
Mo6 O28 P1 O29 -175.9(3) . .
Mo1 O28 P1 O29 -47.4(4) . .
Mo6 O28 P1 O30 62.7(3) . .
Mo1 O28 P1 O30 -168.8(3) . .
Mo6 O28 P1 O31 -56.2(4) . .
Mo1 O28 P1 O31 72.2(4) . .
Mo8 O31 P1 O29 -52.8(4) . .
Mo7 O31 P1 O29 68.1(4) . .
Mo9 O31 P1 O29 -173.2(3) . .
Mo8 O31 P1 O30 66.6(4) . .
Mo7 O31 P1 O30 -172.5(3) . .
Mo9 O31 P1 O30 -53.8(4) . .
Mo8 O31 P1 O28 -173.7(3) . .
Mo7 O31 P1 O28 -52.8(4) . .
Mo9 O31 P1 O28 65.9(4) . .
Mo7 O17 Mo2 O5 130.7(5) . .
Mo7 O17 Mo2 O10 27.2(5) . .
Mo7 O17 Mo2 O11 -127.5(5) . .
Mo7 O17 Mo2 N1 -33.8(14) . .
Mo7 O17 Mo2 O29 -54.5(5) . .
Mo1 O10 Mo2 O5 -138.1(6) . .
Mo1 O10 Mo2 O17 -32.4(6) . .
Mo1 O10 Mo2 O11 88.7(8) . .
Mo1 O10 Mo2 N1 134.2(6) . .
Mo1 O10 Mo2 O29 56.9(6) . .
Mo3 O11 Mo2 O5 -166.2(3) . .
Mo3 O11 Mo2 O17 87.2(3) . .
Mo3 O11 Mo2 O10 -32.4(7) . .
Mo3 O11 Mo2 N1 -77.5(3) . .
Mo3 O11 Mo2 O29 0.5(3) . .
Mo8 O19 Mo4 O7 131.1(5) . .
Mo8 O19 Mo4 O12 27.3(5) . .
Mo8 O19 Mo4 O13 -127.2(5) . .
Mo8 O19 Mo4 N2 -31.4(12) . .
Mo8 O19 Mo4 O30 -54.3(5) . .
Mo3 O12 Mo4 O7 -139.8(6) . .
Mo3 O12 Mo4 O19 -32.3(7) . .
Mo3 O12 Mo4 O13 88.6(8) . .
Mo3 O12 Mo4 N2 134.0(7) . .
Mo3 O12 Mo4 O30 57.1(6) . .
Mo5 O13 Mo4 O7 -163.9(3) . .
Mo5 O13 Mo4 O19 87.9(3) . .
Mo5 O13 Mo4 O12 -31.5(6) . .
Mo5 O13 Mo4 N2 -76.2(3) . .
Mo5 O13 Mo4 O30 1.3(3) . .
Mo9 O21 Mo6 O9 129.9(5) . .
Mo9 O21 Mo6 O14 26.3(5) . .
Mo9 O21 Mo6 O15 -128.6(4) . .
Mo9 O21 Mo6 O28 -56.0(4) . .
Mo9 O21 Mo6 N3 -32.6(12) . .
Mo5 O14 Mo6 O9 -141.0(6) . .
Mo5 O14 Mo6 O21 -34.8(6) . .
Mo5 O14 Mo6 O15 85.3(7) . .
Mo5 O14 Mo6 O28 54.5(6) . .
Mo5 O14 Mo6 N3 132.2(6) . .
Mo1 O15 Mo6 O9 -166.2(3) . .
Mo1 O15 Mo6 O21 87.1(3) . .
Mo1 O15 Mo6 O14 -31.8(7) . .
Mo1 O15 Mo6 O28 0.2(3) . .
Mo1 O15 Mo6 N3 -77.9(3) . .
Mo1 O16 Mo7 O22 134.1(7) . .
Mo1 O16 Mo7 O27 -119.2(7) . .
Mo1 O16 Mo7 O25 -15.1(11) . .
Mo1 O16 Mo7 O17 36.9(7) . .
Mo1 O16 Mo7 O31 -45.0(7) . .
Mo9 O27 Mo7 O22 -167.4(4) . .
Mo9 O27 Mo7 O16 85.5(4) . .
Mo9 O27 Mo7 O25 -68.4(4) . .
Mo9 O27 Mo7 O17 -13.5(9) . .
Mo9 O27 Mo7 O31 2.4(3) . .
Mo3 O18 Mo8 O23 134.5(7) . .
Mo3 O18 Mo8 O25 -119.0(7) . .
Mo3 O18 Mo8 O26 -13.5(12) . .
Mo3 O18 Mo8 O19 37.6(7) . .
Mo3 O18 Mo8 O31 -44.7(7) . .
Mo7 O25 Mo8 O23 -168.3(4) . .
Mo7 O25 Mo8 O18 84.2(4) . .
Mo7 O25 Mo8 O26 -70.1(4) . .
Mo7 O25 Mo8 O19 -18.3(8) . .
Mo7 O25 Mo8 O31 1.6(3) . .
Mo5 O20 Mo9 O24 136.1(7) . .
Mo5 O20 Mo9 O26 -117.3(7) . .
Mo5 O20 Mo9 O27 -11.6(10) . .
Mo5 O20 Mo9 O21 38.6(7) . .
Mo5 O20 Mo9 O31 -43.9(7) . .
Mo8 O26 Mo9 O24 -168.3(3) . .
Mo8 O26 Mo9 O20 84.1(3) . .
Mo8 O26 Mo9 O27 -69.7(3) . .
Mo8 O26 Mo9 O21 -18.9(7) . .
Mo8 O26 Mo9 O31 1.3(3) . .
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 0.005 0.005 -0.011 8453 5153 ' '
