#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:44:11 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569834.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_1569834
loop_
_publ_author_name
'Jimbo, Atsuhiro'
'Li, Chifeng'
'Yonesato, Kentaro'
'Ushiyama, Tomoki'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Molecular hybrids of trivacant lacunary polyoxomolybdate and multidentate
 organic ligands.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10280
_journal_page_last               10284
_journal_paper_doi               10.1039/d3sc03713d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C52 H114 Mo9 N3 O34 P'
_chemical_formula_weight         2219.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 115.367(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   26.5817(7)
_cell_length_b                   14.4781(2)
_cell_length_c                   24.2574(8)
_cell_measurement_reflns_used    25999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3860
_cell_measurement_theta_min      2.0500
_cell_volume                     8435.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         6.538
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17230
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0798
_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)+(0.0959P)²+166.4525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13992
_reflns_number_total             17230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03713d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1569834--1569837.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569834
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.62683(3) 0.58990(5) 0.75885(4) 0.01883(17) Uani 1 1 d . . . . .
Mo2 Mo 0.70434(3) 0.40229(5) 0.79727(4) 0.01744(17) Uani 1 1 d . . . . .
Mo3 Mo 0.83637(3) 0.40067(5) 0.79176(4) 0.01852(18) Uani 1 1 d . . . . .
Mo4 Mo 0.88288(3) 0.58618(5) 0.74865(4) 0.02162(19) Uani 1 1 d . . . . .
Mo5 Mo 0.78593(3) 0.78380(5) 0.68190(4) 0.0257(2) Uani 1 1 d . . . . .
Mo6 Mo 0.66567(3) 0.78963(5) 0.68952(4) 0.02211(19) Uani 1 1 d . . . . .
Mo7 Mo 0.73862(3) 0.73351(5) 0.86381(4) 0.02158(18) Uani 1 1 d . . . . .
Mo8 Mo 0.82060(3) 0.54129(5) 0.91256(4) 0.02229(19) Uani 1 1 d . . . . .
Mo9 Mo 0.86269(3) 0.73149(5) 0.85806(4) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.6349(3) 0.7698(5) 0.6125(3) 0.0314(16) Uani 1 1 d . . . . .
O2 O 0.7497(3) 0.7568(5) 0.6075(3) 0.0327(17) Uani 1 1 d . . . . .
O3 O 0.5956(3) 0.5079(5) 0.6779(3) 0.0234(14) Uani 1 1 d . . . . .
O4 O 0.6496(3) 0.3782(4) 0.7041(3) 0.0241(14) Uani 1 1 d . . . . .
O5 O 0.8133(3) 0.3774(4) 0.6966(3) 0.0223(13) Uani 1 1 d . . . . .
O6 O 0.8464(3) 0.5043(4) 0.6679(3) 0.0267(15) Uani 1 1 d . . . . .
O7 O 0.7047(2) 0.5391(4) 0.7488(3) 0.0163(12) Uani 1 1 d . . . . .
O8 O 0.7985(2) 0.5378(4) 0.7449(3) 0.0173(12) Uani 1 1 d . . . . .
O9 O 0.7357(2) 0.6772(4) 0.7090(3) 0.0188(13) Uani 1 1 d . . . . .
O10 O 0.7825(2) 0.6348(4) 0.8207(3) 0.0175(12) Uani 1 1 d . . . . .
O11 O 0.6426(3) 0.4681(4) 0.7949(3) 0.0216(13) Uani 1 1 d . . . . .
O12 O 0.7606(2) 0.3724(4) 0.7713(3) 0.0182(12) Uani 1 1 d . . . . .
O13 O 0.8958(2) 0.4647(4) 0.7853(3) 0.0226(14) Uani 1 1 d . . . . .
O14 O 0.8408(3) 0.6818(4) 0.7024(4) 0.0290(16) Uani 1 1 d . . . . .
O15 O 0.7311(3) 0.8526(4) 0.6962(3) 0.0250(15) Uani 1 1 d . . . . .
O16 O 0.6299(2) 0.6849(4) 0.7108(3) 0.0212(13) Uani 1 1 d . . . . .
O17 O 0.6738(3) 0.6448(4) 0.8296(3) 0.0211(13) Uani 1 1 d . . . . .
O18 O 0.7537(3) 0.4561(4) 0.8658(3) 0.0222(13) Uani 1 1 d . . . . .
O19 O 0.8458(2) 0.4545(4) 0.8624(3) 0.0208(13) Uani 1 1 d . . . . .
O20 O 0.8956(3) 0.6411(4) 0.8213(3) 0.0261(15) Uani 1 1 d . . . . .
O21 O 0.8304(3) 0.7870(4) 0.7860(3) 0.0265(15) Uani 1 1 d . . . . .
O22 O 0.7109(3) 0.7871(4) 0.7914(3) 0.0213(13) Uani 1 1 d . . . . .
O23 O 0.7737(3) 0.6238(5) 0.9223(3) 0.0264(14) Uani 1 1 d . . . . .
O24 O 0.8749(3) 0.6228(5) 0.9187(3) 0.0302(16) Uani 1 1 d . . . . .
O25 O 0.8131(3) 0.7761(4) 0.8912(3) 0.0258(15) Uani 1 1 d . . . . .
O26 O 0.5629(3) 0.6035(5) 0.7570(3) 0.0294(15) Uani 1 1 d . . . . .
O27 O 0.6917(3) 0.2976(4) 0.8200(3) 0.0264(15) Uani 1 1 d . . . . .
O28 O 0.8661(3) 0.2948(4) 0.8130(3) 0.0266(15) Uani 1 1 d . . . . .
O29 O 0.9434(3) 0.6002(4) 0.7428(4) 0.0332(17) Uani 1 1 d . . . . .
O30 O 0.8272(3) 0.8731(5) 0.6810(4) 0.0395(19) Uani 1 1 d . . . . .
O31 O 0.6284(3) 0.8795(5) 0.6981(3) 0.0288(15) Uani 1 1 d . . . . .
O32 O 0.7161(3) 0.7977(5) 0.9068(3) 0.0279(15) Uani 1 1 d . . . . .
O33 O 0.8486(3) 0.4861(5) 0.9805(3) 0.0315(16) Uani 1 1 d . . . . .
O34 O 0.9199(3) 0.7953(5) 0.9000(4) 0.0401(19) Uani 1 1 d . . . . .
N2 N 0.5805(5) 0.7910(8) 0.4236(5) 0.052(3) Uani 1 1 d . U . . .
N3 N 0.9476(3) 0.8670(5) 0.6333(3) 0.0210(16) Uani 1 1 d . . . . .
C1 C 0.6104(4) 0.4299(6) 0.6660(4) 0.0239(19) Uani 1 1 d . . . . .
C2 C 0.5793(5) 0.3920(8) 0.6012(5) 0.040(3) Uani 1 1 d . . . . .
H2A H 0.594480 0.332977 0.598337 0.060 Uiso 1 1 calc R U . . .
H2B H 0.540525 0.385141 0.591797 0.060 Uiso 1 1 calc R U . . .
H2C H 0.583272 0.434043 0.572710 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8219(4) 0.4265(6) 0.6575(5) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.8012(5) 0.3883(7) 0.5945(5) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.783621 0.329686 0.592725 0.050 Uiso 1 1 calc R U . . .
H4B H 0.774669 0.430217 0.566213 0.050 Uiso 1 1 calc R U . . .
H4C H 0.831868 0.380302 0.584041 0.050 Uiso 1 1 calc R U . . .
C211 C 0.5864(5) 0.7180(8) 0.4705(5) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.552831 0.680844 0.455187 0.041 Uiso 1 1 calc R U . . .
H21B H 0.589208 0.748553 0.507330 0.041 Uiso 1 1 calc R U . . .
C212 C 0.6359(5) 0.6544(7) 0.4872(5) 0.035(2) Uani 1 1 d . . . . .
H21C H 0.670133 0.689925 0.504830 0.042 Uiso 1 1 calc R U . . .
H21D H 0.634222 0.623809 0.450851 0.042 Uiso 1 1 calc R U . . .
C213 C 0.6354(5) 0.5812(8) 0.5338(6) 0.043(3) Uani 1 1 d . . . . .
H21E H 0.632550 0.612361 0.567788 0.052 Uiso 1 1 calc R U . . .
H21F H 0.603030 0.541877 0.514447 0.052 Uiso 1 1 calc R U . . .
C214 C 0.6879(6) 0.5218(10) 0.5578(8) 0.063(4) Uani 1 1 d . . . . .
H21G H 0.686128 0.477557 0.586424 0.094 Uiso 1 1 calc R U . . .
H21H H 0.690473 0.490033 0.524412 0.094 Uiso 1 1 calc R U . . .
H21I H 0.719970 0.560464 0.577712 0.094 Uiso 1 1 calc R U . . .
C221 C 0.6332(6) 0.8436(9) 0.4402(6) 0.050(3) Uani 1 1 d . . . . .
H22A H 0.627758 0.886887 0.407633 0.060 Uiso 1 1 calc R U . . .
H22B H 0.662050 0.800680 0.442633 0.060 Uiso 1 1 calc R U . . .
C222 C 0.6536(6) 0.8966(9) 0.4996(7) 0.056(3) Uani 1 1 d . . . . .
H22C H 0.627177 0.943987 0.497894 0.067 Uiso 1 1 calc R U . . .
H22D H 0.659926 0.855689 0.533584 0.067 Uiso 1 1 calc R U . . .
C223 C 0.7069(7) 0.9385(12) 0.5052(10) 0.093(5) Uani 1 1 d D U . . .
H22E H 0.699927 0.973258 0.468405 0.111 Uiso 1 1 calc R U . . .
H22F H 0.732986 0.889492 0.508543 0.111 Uiso 1 1 calc R U . . .
C224 C 0.7330(8) 1.0019(14) 0.5599(10) 0.107(6) Uani 1 1 d D U . . .
H22G H 0.767009 1.026944 0.561493 0.160 Uiso 1 1 calc R U . . .
H22H H 0.707696 1.051260 0.556380 0.160 Uiso 1 1 calc R U . . .
H22I H 0.740753 0.967500 0.596515 0.160 Uiso 1 1 calc R U . . .
C231 C 0.5331(5) 0.8524(9) 0.4192(6) 0.043(3) Uani 1 1 d . . . . .
H23A H 0.541277 0.875998 0.459590 0.051 Uiso 1 1 calc R U . . .
H23B H 0.499641 0.815187 0.406229 0.051 Uiso 1 1 calc R U . . .
C232 C 0.5212(6) 0.9345(11) 0.3754(7) 0.061(4) Uani 1 1 d . . . . .
H23C H 0.550131 0.980674 0.393395 0.074 Uiso 1 1 calc R U . . .
H23D H 0.521656 0.913816 0.337573 0.074 Uiso 1 1 calc R U . . .
C233 C 0.4651(6) 0.9771(12) 0.3621(7) 0.062(4) Uani 1 1 d . . . . .
H23E H 0.459091 1.028987 0.334661 0.074 Uiso 1 1 calc R U . . .
H23F H 0.436321 0.931796 0.340990 0.074 Uiso 1 1 calc R U . . .
C234 C 0.4586(6) 1.0098(10) 0.4171(6) 0.059(4) Uani 1 1 d . . . . .
H23G H 0.422150 1.035663 0.404750 0.088 Uiso 1 1 calc R U . . .
H23H H 0.463381 0.958666 0.444053 0.088 Uiso 1 1 calc R U . . .
H23I H 0.486188 1.056017 0.437714 0.088 Uiso 1 1 calc R U . . .
C241 C 0.5687(6) 0.7477(11) 0.3620(6) 0.072(3) Uani 1 1 d D U . . .
H24A H 0.566292 0.797076 0.333882 0.086 Uiso 1 1 calc R U . . .
H24B H 0.600456 0.709756 0.366863 0.086 Uiso 1 1 calc R U . . .
C242 C 0.5164(7) 0.6887(14) 0.3324(8) 0.098(4) Uani 1 1 d D U . . .
H24C H 0.484375 0.725284 0.328067 0.118 Uiso 1 1 calc R U . . .
H24D H 0.519156 0.637007 0.359021 0.118 Uiso 1 1 calc R U . . .
C243 C 0.5073(9) 0.6516(16) 0.2696(8) 0.128(5) Uani 1 1 d D U . . .
H24E H 0.540993 0.661098 0.264046 0.154 Uiso 1 1 calc R U . . .
H24F H 0.500532 0.585585 0.268250 0.154 Uiso 1 1 calc R U . . .
C244 C 0.4589(10) 0.698(2) 0.2174(12) 0.143(7) Uani 1 1 d D U . . .
H24G H 0.455071 0.671930 0.179321 0.214 Uiso 1 1 calc R U . . .
H24H H 0.425221 0.687269 0.222045 0.214 Uiso 1 1 calc R U . . .
H24I H 0.465692 0.762800 0.217839 0.214 Uiso 1 1 calc R U . . .
C311 C 0.9484(4) 0.9698(7) 0.6342(5) 0.029(2) Uani 1 1 d . . . . .
H31A H 0.985298 0.989895 0.662456 0.035 Uiso 1 1 calc R U . . .
H31B H 0.942126 0.991484 0.593957 0.035 Uiso 1 1 calc R U . . .
C312 C 0.9071(5) 1.0152(8) 0.6516(6) 0.039(3) Uani 1 1 d . . . . .
H31C H 0.913410 0.995132 0.692229 0.046 Uiso 1 1 calc R U . . .
H31D H 0.869903 0.995805 0.623608 0.046 Uiso 1 1 calc R U . . .
C313 C 0.9105(6) 1.1193(7) 0.6507(6) 0.046(3) Uani 1 1 d . . . . .
H31E H 0.947150 1.138284 0.680200 0.055 Uiso 1 1 calc R U . . .
H31F H 0.906342 1.138572 0.610715 0.055 Uiso 1 1 calc R U . . .
C314 C 0.8688(8) 1.1668(10) 0.6644(9) 0.072(5) Uani 1 1 d . . . . .
H31G H 0.873572 1.232329 0.662959 0.108 Uiso 1 1 calc R U . . .
H31H H 0.832249 1.149810 0.634803 0.108 Uiso 1 1 calc R U . . .
H31I H 0.873111 1.149522 0.704380 0.108 Uiso 1 1 calc R U . . .
C321 C 0.9969(4) 0.8335(7) 0.6207(5) 0.033(2) Uani 1 1 d . . . . .
H32A H 1.031382 0.852935 0.654236 0.040 Uiso 1 1 calc R U . . .
H32B H 0.996691 0.766559 0.619814 0.040 Uiso 1 1 calc R U . . .
C322 C 0.9960(4) 0.8687(7) 0.5624(5) 0.030(2) Uani 1 1 d . . . . .
H32C H 1.009867 0.931580 0.568619 0.036 Uiso 1 1 calc R U . . .
H32D H 0.957729 0.870035 0.531654 0.036 Uiso 1 1 calc R U . . .
C323 C 1.0299(5) 0.8119(8) 0.5393(5) 0.039(3) Uani 1 1 d . . . . .
H32E H 1.067485 0.807086 0.571207 0.046 Uiso 1 1 calc R U . . .
H32F H 1.014398 0.750055 0.530651 0.046 Uiso 1 1 calc R U . . .
C324 C 1.0324(5) 0.8496(8) 0.4831(5) 0.038(3) Uani 1 1 d . . . . .
H32G H 1.054699 0.809778 0.471032 0.057 Uiso 1 1 calc R U . . .
H32H H 0.995397 0.853151 0.450846 0.057 Uiso 1 1 calc R U . . .
H32I H 1.048551 0.910253 0.491453 0.057 Uiso 1 1 calc R U . . .
C331 C 0.8934(4) 0.8302(7) 0.5853(5) 0.029(2) Uani 1 1 d . . . . .
H33A H 0.884598 0.864296 0.547840 0.035 Uiso 1 1 calc R U . . .
H33B H 0.864297 0.843019 0.598188 0.035 Uiso 1 1 calc R U . . .
C332 C 0.8918(5) 0.7271(7) 0.5709(6) 0.042(3) Uani 1 1 d . . . . .
H33C H 0.910263 0.716707 0.544573 0.050 Uiso 1 1 calc R U . . .
H33D H 0.911958 0.693250 0.608472 0.050 Uiso 1 1 calc R U . . .
C333 C 0.8335(4) 0.6912(8) 0.5403(6) 0.037(3) Uani 1 1 d . . . . .
H33E H 0.811269 0.733725 0.508205 0.044 Uiso 1 1 calc R U . . .
H33F H 0.817912 0.689355 0.569853 0.044 Uiso 1 1 calc R U . . .
C334 C 0.8294(6) 0.5963(9) 0.5132(6) 0.055(4) Uani 1 1 d . . . . .
H33G H 0.791092 0.577304 0.494362 0.082 Uiso 1 1 calc R U . . .
H33H H 0.843875 0.597764 0.483141 0.082 Uiso 1 1 calc R U . . .
H33I H 0.850523 0.553361 0.544836 0.082 Uiso 1 1 calc R U . . .
C341 C 0.9555(4) 0.8277(6) 0.6960(5) 0.029(2) Uani 1 1 d . . . . .
H34A H 0.921762 0.840519 0.700699 0.034 Uiso 1 1 calc R U . . .
H34B H 0.958510 0.761119 0.694233 0.034 Uiso 1 1 calc R U . . .
C342 C 1.0032(5) 0.8600(7) 0.7522(5) 0.036(2) Uani 1 1 d . . . . .
H34C H 1.007163 0.926426 0.750339 0.044 Uiso 1 1 calc R U . . .
H34D H 1.037252 0.831286 0.755301 0.044 Uiso 1 1 calc R U . . .
C343 C 0.9936(5) 0.8355(8) 0.8076(5) 0.040(3) Uani 1 1 d . . . . .
H34E H 0.959439 0.864976 0.803627 0.048 Uiso 1 1 calc R U . . .
H34F H 0.988090 0.769289 0.807609 0.048 Uiso 1 1 calc R U . . .
C344 C 1.0392(6) 0.8623(10) 0.8680(6) 0.053(3) Uani 1 1 d . . . . .
H34G H 1.029337 0.843936 0.900071 0.080 Uiso 1 1 calc R U . . .
H34H H 1.073133 0.832078 0.873240 0.080 Uiso 1 1 calc R U . . .
H34I H 1.044412 0.928000 0.869249 0.080 Uiso 1 1 calc R U . . .
P1 P 0.75442(9) 0.59698(14) 0.75357(11) 0.0157(4) Uani 1 1 d . . . . .
N1 N 0.7644(4) 0.0735(6) 0.8091(4) 0.034(2) Uani 1 1 d . . . . .
C111 C 0.7201(5) 0.0152(7) 0.8165(5) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.706091 -0.029251 0.783397 0.042 Uiso 1 1 calc R U . . .
H11B H 0.737658 -0.019295 0.854260 0.042 Uiso 1 1 calc R U . . .
C112 C 0.6712(5) 0.0670(8) 0.8172(6) 0.043(3) Uani 1 1 d . . . . .
H11C H 0.648260 0.090709 0.776781 0.051 Uiso 1 1 calc R U . . .
H11D H 0.684476 0.118960 0.844999 0.051 Uiso 1 1 calc R U . . .
C113 C 0.6367(6) 0.0036(10) 0.8374(7) 0.057(4) Uani 1 1 d . . . . .
H11E H 0.625616 -0.050122 0.810971 0.068 Uiso 1 1 calc R U . . .
H11F H 0.659548 -0.017685 0.878591 0.068 Uiso 1 1 calc R U . . .
C114 C 0.5861(7) 0.0493(15) 0.8360(11) 0.097(7) Uani 1 1 d . . . . .
H11G H 0.565913 0.006456 0.849108 0.145 Uiso 1 1 calc R U . . .
H11H H 0.596864 0.101776 0.862806 0.145 Uiso 1 1 calc R U . . .
H11I H 0.562928 0.069335 0.795177 0.145 Uiso 1 1 calc R U . . .
C121 C 0.8047(5) 0.0044(8) 0.8033(7) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.784496 -0.033900 0.767761 0.058 Uiso 1 1 calc R U . . .
H12B H 0.818075 -0.035604 0.838768 0.058 Uiso 1 1 calc R U . . .
C122 C 0.8547(6) 0.0459(10) 0.7974(8) 0.065(5) Uani 1 1 d . . . . .
H12C H 0.860296 0.012896 0.765644 0.078 Uiso 1 1 calc R U . . .
H12D H 0.846267 0.109581 0.784299 0.078 Uiso 1 1 calc R U . . .
C123 C 0.9081(7) 0.0437(10) 0.8545(8) 0.063(4) Uani 1 1 d . . . . .
H12E H 0.916297 -0.019138 0.869628 0.076 Uiso 1 1 calc R U . . .
H12F H 0.904540 0.081351 0.885733 0.076 Uiso 1 1 calc R U . . .
C124 C 0.9570(7) 0.0820(11) 0.8401(10) 0.085(6) Uani 1 1 d . . . . .
H12G H 0.991208 0.080699 0.876578 0.127 Uiso 1 1 calc R U . . .
H12H H 0.960522 0.044154 0.809469 0.127 Uiso 1 1 calc R U . . .
H12I H 0.948798 0.144357 0.825529 0.127 Uiso 1 1 calc R U . . .
C131 C 0.7906(4) 0.1419(7) 0.8601(5) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.763012 0.188095 0.856827 0.039 Uiso 1 1 calc R U . . .
H13B H 0.820641 0.173120 0.855111 0.039 Uiso 1 1 calc R U . . .
C132 C 0.8136(5) 0.0999(8) 0.9240(6) 0.041(3) Uani 1 1 d . . . . .
H13C H 0.783126 0.080642 0.933214 0.049 Uiso 1 1 calc R U . . .
H13D H 0.835851 0.045885 0.925700 0.049 Uiso 1 1 calc R U . . .
C133 C 0.8485(5) 0.1691(9) 0.9696(5) 0.045(3) Uani 1 1 d . . . . .
H13E H 0.878181 0.188680 0.959093 0.054 Uiso 1 1 calc R U . . .
H13F H 0.865485 0.139692 1.009274 0.054 Uiso 1 1 calc R U . . .
C134 C 0.8169(6) 0.2542(9) 0.9742(6) 0.051(3) Uani 1 1 d . . . . .
H13G H 0.842064 0.295430 1.004403 0.077 Uiso 1 1 calc R U . . .
H13H H 0.800674 0.284954 0.935394 0.077 Uiso 1 1 calc R U . . .
H13I H 0.787960 0.235897 0.985646 0.077 Uiso 1 1 calc R U . . .
C141 C 0.7377(5) 0.1324(7) 0.7502(5) 0.034(2) Uani 1 1 d . . . . .
H14A H 0.711086 0.174064 0.754601 0.041 Uiso 1 1 calc R U . . .
H14B H 0.766728 0.170075 0.747499 0.041 Uiso 1 1 calc R U . . .
C142 C 0.7082(6) 0.0812(8) 0.6902(6) 0.045(3) Uani 1 1 d . . . . .
H14C H 0.735566 0.052952 0.678855 0.054 Uiso 1 1 calc R U . . .
H14D H 0.685276 0.032445 0.694799 0.054 Uiso 1 1 calc R U . . .
C143 C 0.6721(6) 0.1473(9) 0.6404(6) 0.049(3) Uani 1 1 d . . . . .
H14E H 0.650792 0.112001 0.603781 0.058 Uiso 1 1 calc R U . . .
H14F H 0.645885 0.176416 0.653055 0.058 Uiso 1 1 calc R U . . .
C144 C 0.7034(6) 0.2213(8) 0.6251(6) 0.052(3) Uani 1 1 d . . . . .
H14G H 0.677584 0.259897 0.593406 0.078 Uiso 1 1 calc R U . . .
H14H H 0.723841 0.257991 0.660702 0.078 Uiso 1 1 calc R U . . .
H14I H 0.728756 0.193463 0.611341 0.078 Uiso 1 1 calc R U . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O26 Mo1 O17 104.5(3) . . ?
O26 Mo1 O16 102.4(3) . . ?
O17 Mo1 O16 94.2(3) . . ?
O26 Mo1 O11 98.0(3) . . ?
O17 Mo1 O11 92.5(3) . . ?
O16 Mo1 O11 156.2(3) . . ?
O26 Mo1 O3 92.9(3) . . ?
O17 Mo1 O3 162.0(2) . . ?
O16 Mo1 O3 86.5(3) . . ?
O11 Mo1 O3 80.3(3) . . ?
O26 Mo1 O7 166.2(3) . . ?
O17 Mo1 O7 87.4(2) . . ?
O16 Mo1 O7 83.4(2) . . ?
O11 Mo1 O7 74.1(2) . . ?
O3 Mo1 O7 74.8(2) . . ?
O27 Mo2 O18 104.7(3) . . ?
O27 Mo2 O11 99.8(3) . . ?
O18 Mo2 O11 95.2(3) . . ?
O27 Mo2 O12 101.4(3) . . ?
O18 Mo2 O12 92.2(3) . . ?
O11 Mo2 O12 154.9(3) . . ?
O27 Mo2 O4 93.3(3) . . ?
O18 Mo2 O4 161.9(3) . . ?
O11 Mo2 O4 81.9(3) . . ?
O12 Mo2 O4 83.6(3) . . ?
O27 Mo2 O7 168.2(3) . . ?
O18 Mo2 O7 86.5(3) . . ?
O11 Mo2 O7 75.1(2) . . ?
O12 Mo2 O7 81.4(2) . . ?
O4 Mo2 O7 75.5(2) . . ?
O28 Mo3 O19 104.2(3) . . ?
O28 Mo3 O13 99.8(3) . . ?
O19 Mo3 O13 94.9(3) . . ?
O28 Mo3 O12 100.8(3) . . ?
O19 Mo3 O12 92.4(3) . . ?
O13 Mo3 O12 155.7(3) . . ?
O28 Mo3 O5 93.8(3) . . ?
O19 Mo3 O5 162.0(3) . . ?
O13 Mo3 O5 81.5(3) . . ?
O12 Mo3 O5 84.4(3) . . ?
O28 Mo3 O8 168.1(3) . . ?
O19 Mo3 O8 87.1(3) . . ?
O13 Mo3 O8 75.0(2) . . ?
O12 Mo3 O8 82.3(2) . . ?
O5 Mo3 O8 74.9(2) . . ?
O29 Mo4 O20 103.9(3) . . ?
O29 Mo4 O14 102.2(3) . . ?
O20 Mo4 O14 94.2(3) . . ?
O29 Mo4 O13 99.2(3) . . ?
O20 Mo4 O13 91.7(3) . . ?
O14 Mo4 O13 155.7(3) . . ?
O29 Mo4 O6 93.8(3) . . ?
O20 Mo4 O6 161.7(3) . . ?
O14 Mo4 O6 86.5(3) . . ?
O13 Mo4 O6 80.7(3) . . ?
O29 Mo4 O8 167.6(3) . . ?
O20 Mo4 O8 86.9(3) . . ?
O14 Mo4 O8 82.9(2) . . ?
O13 Mo4 O8 73.8(2) . . ?
O6 Mo4 O8 75.1(2) . . ?
O2 Mo5 O30 103.8(4) . . ?
O2 Mo5 O15 100.7(3) . . ?
O30 Mo5 O15 98.7(3) . . ?
O2 Mo5 O14 96.7(3) . . ?
O30 Mo5 O14 99.2(3) . . ?
O15 Mo5 O14 151.2(3) . . ?
O2 Mo5 O21 167.1(3) . . ?
O30 Mo5 O21 88.1(3) . . ?
O15 Mo5 O21 82.1(3) . . ?
O14 Mo5 O21 76.2(3) . . ?
O2 Mo5 O9 90.9(3) . . ?
O30 Mo5 O9 164.7(3) . . ?
O15 Mo5 O9 73.7(2) . . ?
O14 Mo5 O9 83.3(2) . . ?
O21 Mo5 O9 77.8(2) . . ?
O31 Mo6 O1 103.4(3) . . ?
O31 Mo6 O15 100.4(3) . . ?
O1 Mo6 O15 99.5(3) . . ?
O31 Mo6 O16 100.6(3) . . ?
O1 Mo6 O16 95.7(3) . . ?
O15 Mo6 O16 150.4(3) . . ?
O31 Mo6 O22 86.7(3) . . ?
O1 Mo6 O22 169.0(3) . . ?
O15 Mo6 O22 82.8(3) . . ?
O16 Mo6 O22 77.8(2) . . ?
O31 Mo6 O9 162.3(3) . . ?
O1 Mo6 O9 93.9(3) . . ?
O15 Mo6 O9 72.6(2) . . ?
O16 Mo6 O9 81.1(2) . . ?
O22 Mo6 O9 76.4(2) . . ?
O32 Mo7 O22 105.4(3) . . ?
O32 Mo7 O25 101.4(3) . . ?
O22 Mo7 O25 97.7(3) . . ?
O32 Mo7 O17 98.0(3) . . ?
O22 Mo7 O17 87.2(3) . . ?
O25 Mo7 O17 157.9(2) . . ?
O32 Mo7 O23 100.0(3) . . ?
O22 Mo7 O23 153.3(3) . . ?
O25 Mo7 O23 85.0(3) . . ?
O17 Mo7 O23 81.3(3) . . ?
O32 Mo7 O10 169.7(3) . . ?
O22 Mo7 O10 84.3(2) . . ?
O25 Mo7 O10 73.3(2) . . ?
O17 Mo7 O10 85.9(2) . . ?
O23 Mo7 O10 71.0(2) . . ?
O33 Mo8 O23 103.0(3) . . ?
O33 Mo8 O24 102.9(3) . . ?
O23 Mo8 O24 97.3(3) . . ?
O33 Mo8 O19 99.8(3) . . ?
O23 Mo8 O19 153.9(3) . . ?
O24 Mo8 O19 89.8(3) . . ?
O33 Mo8 O18 99.8(3) . . ?
O23 Mo8 O18 89.3(3) . . ?
O24 Mo8 O18 154.2(3) . . ?
O19 Mo8 O18 74.3(2) . . ?
O33 Mo8 O10 174.3(3) . . ?
O23 Mo8 O10 73.3(3) . . ?
O24 Mo8 O10 73.6(3) . . ?
O19 Mo8 O10 84.8(2) . . ?
O18 Mo8 O10 84.6(2) . . ?
O34 Mo9 O21 105.9(4) . . ?
O34 Mo9 O25 99.5(3) . . ?
O21 Mo9 O25 97.5(3) . . ?
O34 Mo9 O20 100.0(3) . . ?
O21 Mo9 O20 88.6(3) . . ?
O25 Mo9 O20 157.0(3) . . ?
O34 Mo9 O24 99.2(3) . . ?
O21 Mo9 O24 154.3(3) . . ?
O25 Mo9 O24 83.5(3) . . ?
O20 Mo9 O24 81.6(3) . . ?
O34 Mo9 O10 167.2(3) . . ?
O21 Mo9 O10 85.2(2) . . ?
O25 Mo9 O10 72.3(2) . . ?
O20 Mo9 O10 86.3(2) . . ?
O24 Mo9 O10 70.6(2) . . ?
C1 O3 Mo1 131.9(6) . . ?
C1 O4 Mo2 129.6(6) . . ?
C3 O5 Mo3 130.5(6) . . ?
C3 O6 Mo4 131.9(6) . . ?
P1 O7 Mo2 128.7(3) . . ?
P1 O7 Mo1 127.1(3) . . ?
Mo2 O7 Mo1 91.2(2) . . ?
P1 O8 Mo3 127.8(3) . . ?
P1 O8 Mo4 127.5(3) . . ?
Mo3 O8 Mo4 91.7(2) . . ?
P1 O9 Mo5 131.3(3) . . ?
P1 O9 Mo6 131.2(3) . . ?
Mo5 O9 Mo6 89.1(2) . . ?
P1 O10 Mo7 124.5(3) . . ?
P1 O10 Mo9 123.4(3) . . ?
Mo7 O10 Mo9 90.4(2) . . ?
P1 O10 Mo8 125.7(3) . . ?
Mo7 O10 Mo8 91.2(2) . . ?
Mo9 O10 Mo8 91.4(2) . . ?
Mo2 O11 Mo1 119.6(3) . . ?
Mo3 O12 Mo2 139.3(3) . . ?
Mo3 O13 Mo4 119.5(3) . . ?
Mo4 O14 Mo5 155.2(4) . . ?
Mo6 O15 Mo5 118.2(3) . . ?
Mo1 O16 Mo6 154.7(4) . . ?
Mo1 O17 Mo7 141.8(3) . . ?
Mo2 O18 Mo8 152.4(4) . . ?
Mo3 O19 Mo8 152.0(4) . . ?
Mo4 O20 Mo9 141.7(4) . . ?
Mo9 O21 Mo5 151.9(3) . . ?
Mo7 O22 Mo6 154.5(3) . . ?
Mo8 O23 Mo7 123.4(4) . . ?
Mo8 O24 Mo9 123.6(4) . . ?
Mo7 O25 Mo9 122.8(3) . . ?
C221 N2 C231 112.1(11) . . ?
C221 N2 C211 111.8(9) . . ?
C231 N2 C211 106.2(8) . . ?
C221 N2 C241 104.5(9) . . ?
C231 N2 C241 111.0(10) . . ?
C211 N2 C241 111.3(11) . . ?
C311 N3 C331 111.6(8) . . ?
C311 N3 C321 107.9(7) . . ?
C331 N3 C321 110.2(7) . . ?
C311 N3 C341 111.0(7) . . ?
C331 N3 C341 108.2(7) . . ?
C321 N3 C341 107.9(7) . . ?
O3 C1 O4 125.9(9) . . ?
O3 C1 C2 117.9(9) . . ?
O4 C1 C2 116.2(9) . . ?
O6 C3 O5 125.6(10) . . ?
O6 C3 C4 117.8(9) . . ?
O5 C3 C4 116.6(9) . . ?
N2 C211 C212 115.1(9) . . ?
C211 C212 C213 109.4(9) . . ?
C214 C213 C212 111.8(10) . . ?
N2 C221 C222 115.5(9) . . ?
C223 C222 C221 103.4(12) . . ?
C222 C223 C224 112.6(16) . . ?
N2 C231 C232 115.1(9) . . ?
C233 C232 C231 110.8(11) . . ?
C234 C233 C232 114.7(13) . . ?
C242 C241 N2 117.0(12) . . ?
C241 C242 C243 112.8(9) . . ?
C244 C243 C242 113(2) . . ?
C312 C311 N3 116.0(8) . . ?
C311 C312 C313 112.4(10) . . ?
C314 C313 C312 114.3(11) . . ?
C322 C321 N3 114.1(8) . . ?
C321 C322 C323 113.6(9) . . ?
C324 C323 C322 114.2(10) . . ?
N3 C331 C332 116.5(9) . . ?
C333 C332 C331 112.1(10) . . ?
C332 C333 C334 113.6(10) . . ?
C342 C341 N3 119.3(8) . . ?
C341 C342 C343 109.9(9) . . ?
C344 C343 C342 115.7(10) . . ?
O9 P1 O7 110.9(3) . . ?
O9 P1 O8 111.4(3) . . ?
O7 P1 O8 111.6(3) . . ?
O9 P1 O10 109.7(3) . . ?
O7 P1 O10 106.3(3) . . ?
O8 P1 O10 106.6(3) . . ?
C131 N1 C121 114.6(9) . . ?
C131 N1 C111 112.2(8) . . ?
C121 N1 C111 104.9(8) . . ?
C131 N1 C141 105.4(7) . . ?
C121 N1 C141 109.8(9) . . ?
C111 N1 C141 110.0(9) . . ?
C112 C111 N1 116.2(9) . . ?
C111 C112 C113 110.3(10) . . ?
C114 C113 C112 112.8(13) . . ?
N1 C121 C122 115.4(10) . . ?
C123 C122 C121 115.1(13) . . ?
C122 C123 C124 109.2(14) . . ?
N1 C131 C132 114.6(9) . . ?
C133 C132 C131 109.7(9) . . ?
C132 C133 C134 114.4(10) . . ?
C142 C141 N1 117.4(8) . . ?
C143 C142 C141 110.2(10) . . ?
C144 C143 C142 114.8(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O26 1.693(6) . ?
Mo1 O17 1.817(7) . ?
Mo1 O16 1.826(6) . ?
Mo1 O11 1.933(6) . ?
Mo1 O3 2.134(7) . ?
Mo1 O7 2.306(6) . ?
Mo2 O27 1.696(6) . ?
Mo2 O18 1.794(7) . ?
Mo2 O11 1.878(6) . ?
Mo2 O12 1.904(6) . ?
Mo2 O4 2.128(7) . ?
Mo2 O7 2.305(6) . ?
Mo3 O28 1.700(6) . ?
Mo3 O19 1.800(6) . ?
Mo3 O13 1.895(6) . ?
Mo3 O12 1.902(6) . ?
Mo3 O5 2.145(6) . ?
Mo3 O8 2.295(6) . ?
Mo4 O29 1.686(6) . ?
Mo4 O20 1.828(7) . ?
Mo4 O14 1.830(7) . ?
Mo4 O13 1.935(6) . ?
Mo4 O6 2.133(7) . ?
Mo4 O8 2.315(6) . ?
Mo5 O2 1.687(8) . ?
Mo5 O30 1.702(7) . ?
Mo5 O15 1.917(6) . ?
Mo5 O14 1.984(6) . ?
Mo5 O21 2.286(8) . ?
Mo5 O9 2.312(6) . ?
Mo6 O31 1.700(7) . ?
Mo6 O1 1.713(7) . ?
Mo6 O15 1.908(6) . ?
Mo6 O16 1.973(6) . ?
Mo6 O22 2.239(7) . ?
Mo6 O9 2.364(6) . ?
Mo7 O32 1.685(6) . ?
Mo7 O22 1.766(6) . ?
Mo7 O25 1.902(6) . ?
Mo7 O17 2.020(6) . ?
Mo7 O23 2.067(7) . ?
Mo7 O10 2.355(6) . ?
Mo8 O33 1.690(7) . ?
Mo8 O23 1.813(6) . ?
Mo8 O24 1.822(7) . ?
Mo8 O19 2.051(6) . ?
Mo8 O18 2.060(7) . ?
Mo8 O10 2.427(6) . ?
Mo9 O34 1.696(7) . ?
Mo9 O21 1.775(8) . ?
Mo9 O25 1.925(6) . ?
Mo9 O20 1.985(6) . ?
Mo9 O24 2.081(8) . ?
Mo9 O10 2.381(6) . ?
O3 C1 1.269(12) . ?
O4 C1 1.294(12) . ?
O5 C3 1.282(12) . ?
O6 C3 1.271(12) . ?
O7 P1 1.527(6) . ?
O8 P1 1.537(6) . ?
O9 P1 1.518(6) . ?
O10 P1 1.570(6) . ?
N2 C221 1.490(18) . ?
N2 C231 1.509(13) . ?
N2 C211 1.511(13) . ?
N2 C241 1.525(17) . ?
N3 C311 1.489(12) . ?
N3 C331 1.509(12) . ?
N3 C321 1.546(12) . ?
N3 C341 1.550(12) . ?
C1 C2 1.532(14) . ?
C3 C4 1.492(15) . ?
C211 C212 1.512(14) . ?
C212 C213 1.554(15) . ?
C213 C214 1.525(17) . ?
C221 C222 1.51(2) . ?
C222 C223 1.49(2) . ?
C223 C224 1.516(10) . ?
C231 C232 1.534(16) . ?
C232 C233 1.516(16) . ?
C233 C234 1.493(19) . ?
C241 C242 1.525(10) . ?
C242 C243 1.535(9) . ?
C243 C244 1.520(10) . ?
C311 C312 1.488(14) . ?
C312 C313 1.510(15) . ?
C313 C314 1.458(18) . ?
C321 C322 1.493(15) . ?
C322 C323 1.496(14) . ?
C323 C324 1.495(16) . ?
C331 C332 1.528(14) . ?
C332 C333 1.495(16) . ?
C333 C334 1.507(16) . ?
C341 C342 1.484(15) . ?
C342 C343 1.514(16) . ?
C343 C344 1.497(17) . ?
N1 C131 1.502(14) . ?
N1 C121 1.516(14) . ?
N1 C111 1.521(13) . ?
N1 C141 1.550(13) . ?
C111 C112 1.507(16) . ?
C112 C113 1.519(16) . ?
C113 C114 1.49(2) . ?
C121 C122 1.520(18) . ?
C122 C123 1.50(2) . ?
C123 C124 1.58(2) . ?
C131 C132 1.526(15) . ?
C132 C133 1.486(17) . ?
C133 C134 1.522(19) . ?
C141 C142 1.519(16) . ?
C142 C143 1.518(17) . ?
C143 C144 1.497(17) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O27 Mo2 O11 Mo1 -170.1(4) . . . . ?
O18 Mo2 O11 Mo1 84.0(4) . . . . ?
O12 Mo2 O11 Mo1 -22.7(9) . . . . ?
O4 Mo2 O11 Mo1 -78.0(4) . . . . ?
O7 Mo2 O11 Mo1 -1.0(3) . . . . ?
O28 Mo3 O13 Mo4 169.6(4) . . . . ?
O19 Mo3 O13 Mo4 -85.1(4) . . . . ?
O12 Mo3 O13 Mo4 21.9(9) . . . . ?
O5 Mo3 O13 Mo4 77.1(4) . . . . ?
O8 Mo3 O13 Mo4 0.5(3) . . . . ?
O29 Mo4 O14 Mo5 -141.7(10) . . . . ?
O20 Mo4 O14 Mo5 -36.5(10) . . . . ?
O13 Mo4 O14 Mo5 67.0(14) . . . . ?
O6 Mo4 O14 Mo5 125.2(10) . . . . ?
O8 Mo4 O14 Mo5 49.8(10) . . . . ?
O26 Mo1 O16 Mo6 136.2(8) . . . . ?
O17 Mo1 O16 Mo6 30.4(9) . . . . ?
O11 Mo1 O16 Mo6 -75.6(12) . . . . ?
O3 Mo1 O16 Mo6 -131.6(9) . . . . ?
O7 Mo1 O16 Mo6 -56.5(8) . . . . ?
O26 Mo1 O17 Mo7 -133.3(5) . . . . ?
O16 Mo1 O17 Mo7 -29.3(6) . . . . ?
O11 Mo1 O17 Mo7 127.9(5) . . . . ?
O3 Mo1 O17 Mo7 62.1(11) . . . . ?
O7 Mo1 O17 Mo7 53.9(5) . . . . ?
O27 Mo2 O18 Mo8 146.8(7) . . . . ?
O11 Mo2 O18 Mo8 -111.5(7) . . . . ?
O12 Mo2 O18 Mo8 44.4(8) . . . . ?
O4 Mo2 O18 Mo8 -31.6(14) . . . . ?
O7 Mo2 O18 Mo8 -36.9(7) . . . . ?
O28 Mo3 O19 Mo8 -147.4(7) . . . . ?
O13 Mo3 O19 Mo8 111.2(7) . . . . ?
O12 Mo3 O19 Mo8 -45.6(7) . . . . ?
O5 Mo3 O19 Mo8 33.4(14) . . . . ?
O8 Mo3 O19 Mo8 36.5(7) . . . . ?
O29 Mo4 O20 Mo9 130.4(6) . . . . ?
O14 Mo4 O20 Mo9 26.6(6) . . . . ?
O13 Mo4 O20 Mo9 -129.7(6) . . . . ?
O6 Mo4 O20 Mo9 -65.1(11) . . . . ?
O8 Mo4 O20 Mo9 -56.0(6) . . . . ?
O34 Mo9 O21 Mo5 138.3(7) . . . . ?
O25 Mo9 O21 Mo5 -119.5(7) . . . . ?
O20 Mo9 O21 Mo5 38.3(7) . . . . ?
O24 Mo9 O21 Mo5 -29.0(11) . . . . ?
O10 Mo9 O21 Mo5 -48.2(7) . . . . ?
O32 Mo7 O22 Mo6 -130.7(8) . . . . ?
O25 Mo7 O22 Mo6 125.2(8) . . . . ?
O17 Mo7 O22 Mo6 -33.2(8) . . . . ?
O23 Mo7 O22 Mo6 31.1(12) . . . . ?
O10 Mo7 O22 Mo6 53.0(8) . . . . ?
O33 Mo8 O23 Mo7 166.1(4) . . . . ?
O24 Mo8 O23 Mo7 60.9(5) . . . . ?
O19 Mo8 O23 Mo7 -43.8(8) . . . . ?
O18 Mo8 O23 Mo7 -94.1(4) . . . . ?
O10 Mo8 O23 Mo7 -9.5(3) . . . . ?
O33 Mo8 O24 Mo9 -167.4(4) . . . . ?
O23 Mo8 O24 Mo9 -62.2(4) . . . . ?
O19 Mo8 O24 Mo9 92.6(4) . . . . ?
O18 Mo8 O24 Mo9 41.4(8) . . . . ?
O10 Mo8 O24 Mo9 7.9(3) . . . . ?
Mo1 O3 C1 O4 2.5(14) . . . . ?
Mo1 O3 C1 C2 -178.1(7) . . . . ?
Mo2 O4 C1 O3 -1.7(13) . . . . ?
Mo2 O4 C1 C2 178.9(7) . . . . ?
Mo4 O6 C3 O5 0.2(14) . . . . ?
Mo4 O6 C3 C4 -179.7(6) . . . . ?
Mo3 O5 C3 O6 -1.6(14) . . . . ?
Mo3 O5 C3 C4 178.4(6) . . . . ?
C221 N2 C211 C212 -51.2(14) . . . . ?
C231 N2 C211 C212 -173.8(11) . . . . ?
C241 N2 C211 C212 65.3(14) . . . . ?
N2 C211 C212 C213 -178.0(11) . . . . ?
C211 C212 C213 C214 -173.6(11) . . . . ?
C231 N2 C221 C222 57.8(12) . . . . ?
C211 N2 C221 C222 -61.4(12) . . . . ?
C241 N2 C221 C222 178.1(10) . . . . ?
N2 C221 C222 C223 177.9(10) . . . . ?
C221 C222 C223 C224 175.5(13) . . . . ?
C221 N2 C231 C232 55.3(16) . . . . ?
C211 N2 C231 C232 177.7(13) . . . . ?
C241 N2 C231 C232 -61.1(17) . . . . ?
N2 C231 C232 C233 165.7(13) . . . . ?
C231 C232 C233 C234 58(2) . . . . ?
C221 N2 C241 C242 -179.8(13) . . . . ?
C231 N2 C241 C242 -58.8(17) . . . . ?
C211 N2 C241 C242 59.4(16) . . . . ?
N2 C241 C242 C243 177.8(15) . . . . ?
C241 C242 C243 C244 -109(2) . . . . ?
C331 N3 C311 C312 64.4(12) . . . . ?
C321 N3 C311 C312 -174.4(9) . . . . ?
C341 N3 C311 C312 -56.3(12) . . . . ?
N3 C311 C312 C313 -179.5(10) . . . . ?
C311 C312 C313 C314 177.0(13) . . . . ?
C311 N3 C321 C322 -58.1(11) . . . . ?
C331 N3 C321 C322 63.9(10) . . . . ?
C341 N3 C321 C322 -178.1(8) . . . . ?
N3 C321 C322 C323 -159.1(9) . . . . ?
C321 C322 C323 C324 -176.2(10) . . . . ?
C311 N3 C331 C332 168.0(9) . . . . ?
C321 N3 C331 C332 48.1(11) . . . . ?
C341 N3 C331 C332 -69.7(11) . . . . ?
N3 C331 C332 C333 160.3(9) . . . . ?
C331 C332 C333 C334 167.4(10) . . . . ?
C311 N3 C341 C342 -51.7(12) . . . . ?
C331 N3 C341 C342 -174.4(9) . . . . ?
C321 N3 C341 C342 66.4(11) . . . . ?
N3 C341 C342 C343 163.5(9) . . . . ?
C341 C342 C343 C344 178.7(10) . . . . ?
Mo5 O9 P1 O7 -172.4(4) . . . . ?
Mo6 O9 P1 O7 49.7(6) . . . . ?
Mo5 O9 P1 O8 -47.3(6) . . . . ?
Mo6 O9 P1 O8 174.8(4) . . . . ?
Mo5 O9 P1 O10 70.4(5) . . . . ?
Mo6 O9 P1 O10 -67.5(5) . . . . ?
Mo2 O7 P1 O9 174.5(4) . . . . ?
Mo1 O7 P1 O9 -55.7(5) . . . . ?
Mo2 O7 P1 O8 49.6(5) . . . . ?
Mo1 O7 P1 O8 179.4(4) . . . . ?
Mo2 O7 P1 O10 -66.2(5) . . . . ?
Mo1 O7 P1 O10 63.5(5) . . . . ?
Mo3 O8 P1 O9 -173.7(4) . . . . ?
Mo4 O8 P1 O9 56.4(5) . . . . ?
Mo3 O8 P1 O7 -49.0(5) . . . . ?
Mo4 O8 P1 O7 -179.0(4) . . . . ?
Mo3 O8 P1 O10 66.7(5) . . . . ?
Mo4 O8 P1 O10 -63.3(5) . . . . ?
Mo7 O10 P1 O9 57.9(4) . . . . ?
Mo9 O10 P1 O9 -59.6(4) . . . . ?
Mo8 O10 P1 O9 179.7(3) . . . . ?
Mo7 O10 P1 O7 -62.1(4) . . . . ?
Mo9 O10 P1 O7 -179.7(3) . . . . ?
Mo8 O10 P1 O7 59.6(4) . . . . ?
Mo7 O10 P1 O8 178.6(3) . . . . ?
Mo9 O10 P1 O8 61.1(4) . . . . ?
Mo8 O10 P1 O8 -59.6(4) . . . . ?
C131 N1 C111 C112 60.7(12) . . . . ?
C121 N1 C111 C112 -174.3(11) . . . . ?
C141 N1 C111 C112 -56.2(12) . . . . ?
N1 C111 C112 C113 -168.6(10) . . . . ?
C111 C112 C113 C114 -177.0(14) . . . . ?
C131 N1 C121 C122 -54.6(15) . . . . ?
C111 N1 C121 C122 -178.1(12) . . . . ?
C141 N1 C121 C122 63.8(15) . . . . ?
N1 C121 C122 C123 102.1(14) . . . . ?
C121 C122 C123 C124 175.7(12) . . . . ?
C121 N1 C131 C132 -66.2(12) . . . . ?
C111 N1 C131 C132 53.3(12) . . . . ?
C141 N1 C131 C132 172.9(9) . . . . ?
N1 C131 C132 C133 168.3(10) . . . . ?
C131 C132 C133 C134 63.6(13) . . . . ?
C131 N1 C141 C142 179.3(10) . . . . ?
C121 N1 C141 C142 55.5(13) . . . . ?
C111 N1 C141 C142 -59.6(13) . . . . ?
N1 C141 C142 C143 165.1(10) . . . . ?
C141 C142 C143 C144 64.3(15) . . . . ?
