#------------------------------------------------------------------------------
#$Date: 2024-06-14 04:08:29 +0300 (Fri, 14 Jun 2024) $
#$Revision: 292382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248862.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_7248862
loop_
_publ_author_name
'Pisk, Jana'
'Vrdoljak, Višnja'
'Mandarić, Mirna'
'Hrenar, Tomica'
'Agustin, Dominique'
'Rubčić, Mirta'
_publ_section_title
;
 Impact of POM's coordination mode and Mo-hybrid constituents on the
 binding, stability, and catalytic properties of hybrid (pre)catalysts
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              19029
_journal_page_last               19040
_journal_paper_doi               10.1039/D4RA03563A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'Mo6 O19, 2(C14 H14 Mo N3 O6), 2(C3 H6 O)'
_chemical_formula_sum            'C34 H40 Mo8 N6 O33'
_chemical_formula_weight         1828.24
_chemical_name_systematic
'bis((aquo)-dioxo-(N-(2-oxy-3-methoxybenzylidene)nicotinylhydrazonato)-molybdenum(vi)) hexamolybdate acetone solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.527(4)
_cell_angle_beta                 92.219(3)
_cell_angle_gamma                110.565(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1475(4)
_cell_length_b                   10.3331(5)
_cell_length_c                   14.6331(5)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1540
_cell_measurement_theta_min      4.4020
_cell_volume                     1342.45(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17550
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         3.977
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92906
_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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0517
_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)+(0.0361P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4379
_reflns_number_total             7018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03563a2.cif
_cod_data_source_block           2Hw-2CH3COCH3
_cod_database_code               7248862
_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.
;
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7(0.044) H3(0.058) H3A(0.043) H13(0.053) H10(0.048) H5(0.049)
 H12(0.061) H14A(0.08) H14B(0.08) H14C(0.08) H11(0.066) H17A(0.096) H17B(0.096)
 H17C(0.096) H15A(0.154) H15B(0.154) H15C(0.154) H6A(0.051) H6B(0.051) H6(0.047)
 Fixed X: H7(0.434968) H3A(0.767833) H13(-0.004875) H10(-0.139395)
 H5(0.916918) H12(-0.241949) H14A(1.136023) H14B(0.996908) H14C(0.985292) H11(-
 0.422688) H17A(0.341548) H17B(0.347595) H17C(0.245302) H15A(0.523053)
 H15B(0.552492) H15C(0.651654) O11(1) H6(0.687405)
 Fixed Y: H7(0.160398) H3A(0.220495) H13(0.048573) H10(-0.059644) H5(0.330678)
 H12(-0.03911) H14A(0.355886) H14B(0.388645) H14C(0.221772) H11(-0.143816)
 H17A(0.443788) H17B(0.597827) H17C(0.52333) H15A(0.447752) H15B(0.53078)
 H15C(0.605228) O11(0.5) H6(0.260371)
 Fixed Z: H7(0.18402) H3A(0.49658) H13(0.102109) H10(0.332851) H5(0.268133)
 H12(0.028271) H14A(0.543041) H14B(0.570404) H14C(0.522537) H11(0.105587)
 H17A(0.33854) H17B(0.41373) H17C(0.309641) H15A(0.268916) H15B(0.191774)
 H15C(0.297065) O11(0) H6(0.192696)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O17 O 1.1179(4) 0.7417(3) 0.1586(2) 0.0396(8) Uani 1 1 d . . . . .
O5 O 1.0034(4) 0.3265(4) 0.4280(3) 0.0509(10) Uani 1 1 d . . . . .
O7 O 0.4730(4) 0.7410(4) 0.2997(3) 0.0505(10) Uani 1 1 d . . . . .
C9 C -0.0485(5) 0.0003(5) 0.2241(3) 0.0333(11) Uani 1 1 d . . . . .
C4 C 0.8638(6) 0.2835(5) 0.3904(4) 0.0386(12) Uani 1 1 d . . . . .
C7 C 0.4445(6) 0.1608(5) 0.2490(3) 0.0366(12) Uani 1 1 d . . . . .
H7 H 0.434968 0.160398 0.184020 0.044 Uiso 1 1 calc R . . . .
N3 N -0.2932(5) -0.1081(5) 0.2248(4) 0.0484(12) Uani 1 1 d D . . . .
H3 H -0.360(4) -0.164(5) 0.244(4) 0.058 Uiso 1 1 d DR . . . .
C3 C 0.7504(6) 0.2295(5) 0.4351(3) 0.0357(12) Uani 1 1 d . . . . .
H3A H 0.767833 0.220495 0.496580 0.043 Uiso 1 1 calc R . . . .
C13 C -0.0798(6) 0.0075(6) 0.1340(4) 0.0442(14) Uani 1 1 d . . . . .
H13 H -0.004875 0.048573 0.102109 0.053 Uiso 1 1 calc R . . . .
C10 C -0.1589(6) -0.0568(5) 0.2696(4) 0.0400(13) Uani 1 1 d . . . . .
H10 H -0.139395 -0.059644 0.332851 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8389(6) 0.2946(5) 0.2993(4) 0.0407(13) Uani 1 1 d . . . . .
H5 H 0.916918 0.330678 0.268133 0.049 Uiso 1 1 calc R . . . .
C12 C -0.2196(7) -0.0447(6) 0.0902(4) 0.0510(15) Uani 1 1 d . . . . .
H12 H -0.241949 -0.039110 0.028271 0.061 Uiso 1 1 calc R . . . .
C14 C 1.0327(6) 0.3229(6) 0.5235(4) 0.0532(15) Uani 1 1 d . . . . .
H14A H 1.136023 0.355886 0.543041 0.080 Uiso 1 1 calc R . . . .
H14B H 0.996908 0.388645 0.570404 0.080 Uiso 1 1 calc R . . . .
H14C H 0.985292 0.221772 0.522537 0.080 Uiso 1 1 calc R . . . .
C11 C -0.3258(7) -0.1046(6) 0.1362(4) 0.0553(16) Uani 1 1 d . . . . .
H11 H -0.422688 -0.143816 0.105587 0.066 Uiso 1 1 calc R . . . .
C17 C 0.3373(7) 0.5394(6) 0.3445(4) 0.0640(18) Uani 1 1 d . . . . .
H17A H 0.341548 0.443788 0.338540 0.096 Uiso 1 1 calc R . . . .
H17B H 0.347595 0.597827 0.413730 0.096 Uiso 1 1 calc R . . . .
H17C H 0.245302 0.523330 0.309641 0.096 Uiso 1 1 calc R . . . .
C16 C 0.4551(6) 0.6202(7) 0.3014(4) 0.0523(15) Uani 1 1 d . . . . .
C15 C 0.5543(8) 0.5443(8) 0.2613(7) 0.102(3) Uani 1 1 d . . . . .
H15A H 0.523053 0.447752 0.268916 0.154 Uiso 1 1 calc R . . . .
H15B H 0.552492 0.530780 0.191774 0.154 Uiso 1 1 calc R . . . .
H15C H 0.651654 0.605228 0.297065 0.154 Uiso 1 1 calc R . . . .
Mo4 Mo 0.94045(5) 0.58198(5) 0.15265(3) 0.03688(12) Uani 1 1 d . . . . .
Mo1 Mo 0.31362(5) 0.12408(5) 0.43822(3) 0.03576(12) Uani 1 1 d . . . . .
Mo3 Mo 1.14172(5) 0.40153(5) 0.06048(3) 0.04069(13) Uani 1 1 d . . . . .
Mo2 Mo 0.80471(5) 0.27786(5) -0.03904(3) 0.03992(13) Uani 1 1 d . . . . .
N2 N 0.2024(5) 0.0892(4) 0.2272(3) 0.0378(10) Uani 1 1 d . . . . .
O14 O 1.0631(4) 0.4787(4) 0.1705(2) 0.0427(9) Uani 1 1 d . . . . .
O2 O 0.1154(4) 0.0461(3) 0.3628(2) 0.0379(8) Uani 1 1 d . . . . .
O10 O 0.7933(4) 0.3912(4) 0.0910(2) 0.0426(9) Uani 1 1 d . . . . .
O4 O 0.2627(4) 0.0654(4) 0.5324(2) 0.0486(10) Uani 1 1 d . . . . .
O11 O 1.000000 0.500000 0.000000 0.0291(10) Uani 1 2 d S T P . .
O1 O 0.5061(4) 0.1321(4) 0.4370(2) 0.0412(9) Uani 1 1 d . . . . .
O9 O 0.9484(4) 0.2365(4) 0.0127(2) 0.0441(9) Uani 1 1 d . . . . .
O12 O 0.8461(4) 0.6544(4) 0.0788(2) 0.0399(9) Uani 1 1 d . . . . .
O16 O 1.2732(4) 0.5916(4) 0.0785(2) 0.0419(9) Uani 1 1 d . . . . .
C8 C 0.0982(6) 0.0500(5) 0.2737(3) 0.0342(11) Uani 1 1 d . . . . .
N1 N 0.3310(5) 0.1249(4) 0.2860(3) 0.0348(10) Uani 1 1 d . . . . .
C2 C 0.6123(6) 0.1886(5) 0.3916(3) 0.0342(12) Uani 1 1 d . . . . .
O6 O 0.2723(4) -0.1270(4) 0.3512(3) 0.0422(9) Uani 1 1 d D . . . .
H6A H 0.345(4) -0.142(6) 0.346(4) 0.051 Uiso 1 1 d DR . . . .
H6B H 0.227(5) -0.163(5) 0.296(2) 0.051 Uiso 1 1 d DR . . . .
O13 O 0.9025(4) 0.6432(4) 0.2649(2) 0.0520(10) Uani 1 1 d . . . . .
C1 C 0.5848(6) 0.2015(5) 0.2990(3) 0.0342(11) Uani 1 1 d . . . . .
O8 O 0.6578(4) 0.1226(4) -0.0669(3) 0.0569(11) Uani 1 1 d . . . . .
O15 O 1.2387(4) 0.3220(4) 0.1004(3) 0.0581(11) Uani 1 1 d . . . . .
C6 C 0.7028(6) 0.2535(5) 0.2552(4) 0.0388(13) Uani 1 1 d . . . . .
H6 H 0.687405 0.260371 0.192696 0.047 Uiso 1 1 calc R . . . .
O3 O 0.3480(4) 0.3059(4) 0.4806(3) 0.0532(10) 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'
Mo Mo -1.6832 0.6857 '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'
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
Mo2 O17 Mo4 115.99(15) 2_765 . ?
C4 O5 C14 116.6(4) . . ?
C13 C9 C8 122.7(5) . . ?
C10 C9 C13 118.9(5) . . ?
C10 C9 C8 118.3(4) . . ?
O5 C4 C3 124.7(5) . . ?
O5 C4 C5 115.3(5) . . ?
C3 C4 C5 120.0(5) . . ?
N1 C7 H7 117.9 . . ?
N1 C7 C1 124.2(4) . . ?
C1 C7 H7 117.9 . . ?
C10 N3 H3 120(4) . . ?
C10 N3 C11 122.2(5) . . ?
C11 N3 H3 116(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3A 119.6 . . ?
C9 C13 H13 120.1 . . ?
C12 C13 C9 119.9(6) . . ?
C12 C13 H13 120.1 . . ?
C9 C10 H10 120.1 . . ?
N3 C10 C9 119.7(5) . . ?
N3 C10 H10 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.3 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C11 C12 119.8(6) . . ?
N3 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
O7 C16 C17 122.3(6) . . ?
O7 C16 C15 121.1(6) . . ?
C17 C16 C15 116.5(6) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O17 Mo4 O14 85.09(15) . . ?
O17 Mo4 O11 76.76(9) . . ?
O14 Mo4 O11 76.15(9) . . ?
O10 Mo4 O17 153.43(14) . . ?
O10 Mo4 O14 86.49(15) . . ?
O10 Mo4 O11 76.77(10) . . ?
O12 Mo4 O17 88.10(14) . . ?
O12 Mo4 O14 153.70(13) . . ?
O12 Mo4 O10 88.39(15) . . ?
O12 Mo4 O11 77.56(10) . . ?
O13 Mo4 O17 101.93(16) . . ?
O13 Mo4 O14 102.61(16) . . ?
O13 Mo4 O10 104.48(16) . . ?
O13 Mo4 O11 178.24(13) . . ?
O13 Mo4 O12 103.65(16) . . ?
O2 Mo1 N1 71.67(14) . . ?
O2 Mo1 O6 77.46(13) . . ?
O4 Mo1 O2 95.74(16) . . ?
O4 Mo1 O1 104.06(16) . . ?
O4 Mo1 N1 161.05(16) . . ?
O4 Mo1 O6 84.84(15) . . ?
O1 Mo1 O2 147.31(14) . . ?
O1 Mo1 N1 82.00(14) . . ?
O1 Mo1 O6 78.70(14) . . ?
N1 Mo1 O6 78.71(13) . . ?
O3 Mo1 O2 100.14(16) . . ?
O3 Mo1 O4 105.37(18) . . ?
O3 Mo1 O1 99.35(17) . . ?
O3 Mo1 N1 91.05(16) . . ?
O3 Mo1 O6 169.74(16) . . ?
O14 Mo3 O11 77.04(10) . . ?
O14 Mo3 O9 85.47(15) . . ?
O14 Mo3 O12 152.75(14) . 2_765 ?
O9 Mo3 O11 75.25(9) . . ?
O12 Mo3 O11 76.12(9) 2_765 . ?
O12 Mo3 O9 83.27(14) 2_765 . ?
O16 Mo3 O14 90.72(15) . . ?
O16 Mo3 O11 78.20(10) . . ?
O16 Mo3 O9 153.36(14) . . ?
O16 Mo3 O12 88.39(14) . 2_765 ?
O15 Mo3 O14 104.13(16) . . ?
O15 Mo3 O11 177.16(14) . . ?
O15 Mo3 O9 102.20(17) . . ?
O15 Mo3 O12 102.47(16) . 2_765 ?
O15 Mo3 O16 104.30(18) . . ?
O17 Mo2 O11 76.71(10) 2_765 . ?
O17 Mo2 O16 84.55(14) 2_765 2_765 ?
O10 Mo2 O17 152.24(14) . 2_765 ?
O10 Mo2 O11 76.02(10) . . ?
O10 Mo2 O16 83.90(14) . 2_765 ?
O9 Mo2 O17 89.75(15) . 2_765 ?
O9 Mo2 O10 89.57(15) . . ?
O9 Mo2 O11 77.97(11) . . ?
O9 Mo2 O16 153.81(14) . 2_765 ?
O16 Mo2 O11 75.84(10) 2_765 . ?
O8 Mo2 O17 104.38(16) . 2_765 ?
O8 Mo2 O10 102.60(16) . . ?
O8 Mo2 O11 176.85(14) . . ?
O8 Mo2 O9 104.93(17) . . ?
O8 Mo2 O16 101.25(17) . 2_765 ?
C8 N2 N1 109.0(4) . . ?
Mo3 O14 Mo4 116.52(15) . . ?
C8 O2 Mo1 119.4(3) . . ?
Mo4 O10 Mo2 117.39(17) . . ?
Mo4 O11 Mo4 180.0 2_765 . ?
Mo4 O11 Mo3 90.189(16) 2_765 2_765 ?
Mo4 O11 Mo3 89.810(16) . 2_765 ?
Mo4 O11 Mo3 90.189(16) . . ?
Mo4 O11 Mo3 89.812(16) 2_765 . ?
Mo4 O11 Mo2 89.782(17) 2_765 2_765 ?
Mo4 O11 Mo2 90.218(17) 2_765 . ?
Mo4 O11 Mo2 90.218(17) . 2_765 ?
Mo4 O11 Mo2 89.782(17) . . ?
Mo3 O11 Mo3 180.0 . 2_765 ?
Mo3 O11 Mo2 90.089(18) 2_765 2_765 ?
Mo3 O11 Mo2 90.088(18) . . ?
Mo3 O11 Mo2 89.911(18) 2_765 . ?
Mo3 O11 Mo2 89.911(18) . 2_765 ?
Mo2 O11 Mo2 180.0 2_765 . ?
C2 O1 Mo1 134.2(3) . . ?
Mo2 O9 Mo3 116.67(16) . . ?
Mo4 O12 Mo3 116.33(16) . 2_765 ?
Mo3 O16 Mo2 116.02(17) . 2_765 ?
N2 C8 C9 118.7(4) . . ?
N2 C8 O2 123.9(5) . . ?
O2 C8 C9 117.3(5) . . ?
C7 N1 Mo1 127.7(3) . . ?
C7 N1 N2 116.8(4) . . ?
N2 N1 Mo1 115.4(3) . . ?
C3 C2 C1 120.1(5) . . ?
O1 C2 C3 118.0(4) . . ?
O1 C2 C1 121.8(5) . . ?
Mo1 O6 H6A 113(4) . . ?
Mo1 O6 H6B 116(4) . . ?
H6A O6 H6B 106(6) . . ?
C7 C1 C2 123.5(5) . . ?
C6 C1 C7 119.3(4) . . ?
C6 C1 C2 117.3(5) . . ?
C5 C6 C1 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
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
O17 Mo4 1.945(3) . ?
O17 Mo2 1.927(3) 2_765 ?
O5 C4 1.360(6) . ?
O5 C14 1.433(6) . ?
O7 C16 1.206(6) . ?
C9 C13 1.376(6) . ?
C9 C10 1.375(7) . ?
C9 C8 1.466(7) . ?
C4 C3 1.379(7) . ?
C4 C5 1.395(7) . ?
C7 H7 0.9500 . ?
C7 N1 1.278(6) . ?
C7 C1 1.429(7) . ?
N3 H3 0.844(19) . ?
N3 C10 1.331(7) . ?
N3 C11 1.340(7) . ?
C3 H3A 0.9500 . ?
C3 C2 1.375(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.374(8) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.360(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.359(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.488(8) . ?
C16 C15 1.510(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Mo4 O14 1.960(3) . ?
Mo4 O10 1.904(3) . ?
Mo4 O11 2.3095(4) . ?
Mo4 O12 1.893(3) . ?
Mo4 O13 1.675(3) . ?
Mo1 O2 2.009(3) . ?
Mo1 O4 1.702(3) . ?
Mo1 O1 1.926(4) . ?
Mo1 N1 2.243(4) . ?
Mo1 O6 2.371(4) . ?
Mo1 O3 1.679(4) . ?
Mo3 O14 1.896(3) . ?
Mo3 O11 2.3213(4) . ?
Mo3 O9 2.008(4) . ?
Mo3 O12 1.955(3) 2_765 ?
Mo3 O16 1.874(3) . ?
Mo3 O15 1.677(3) . ?
Mo2 O10 1.924(3) . ?
Mo2 O11 2.3250(5) . ?
Mo2 O9 1.854(4) . ?
Mo2 O16 1.996(3) 2_765 ?
Mo2 O8 1.679(4) . ?
N2 C8 1.295(6) . ?
N2 N1 1.398(5) . ?
O2 C8 1.324(5) . ?
O1 C2 1.343(6) . ?
C2 C1 1.429(6) . ?
O6 H6A 0.807(19) . ?
O6 H6B 0.815(19) . ?
C1 C6 1.401(7) . ?
C6 H6 0.9500 . ?
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
O17 Mo4 O12 Mo3 80.63(19) . . . 2_765 ?
O17 Mo2 O9 Mo3 77.68(19) 2_765 . . . ?
O5 C4 C3 C2 -180.0(4) . . . . ?
O5 C4 C5 C6 179.6(4) . . . . ?
C9 C13 C12 C11 -0.7(8) . . . . ?
C4 C3 C2 O1 177.8(4) . . . . ?
C4 C3 C2 C1 0.1(7) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?
C7 C1 C6 C5 179.7(5) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C3 C2 C1 C7 179.7(4) . . . . ?
C3 C2 C1 C6 1.4(7) . . . . ?
C13 C9 C10 N3 2.1(7) . . . . ?
C13 C9 C8 N2 -6.8(7) . . . . ?
C13 C9 C8 O2 176.0(4) . . . . ?
C13 C12 C11 N3 1.9(8) . . . . ?
C10 C9 C13 C12 -1.3(7) . . . . ?
C10 C9 C8 N2 172.8(4) . . . . ?
C10 C9 C8 O2 -4.5(6) . . . . ?
C10 N3 C11 C12 -1.2(8) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
C14 O5 C4 C3 -4.0(7) . . . . ?
C14 O5 C4 C5 177.2(4) . . . . ?
C11 N3 C10 C9 -0.9(8) . . . . ?
Mo1 O2 C8 C9 -176.3(3) . . . . ?
Mo1 O2 C8 N2 6.6(6) . . . . ?
Mo1 O1 C2 C3 153.5(4) . . . . ?
Mo1 O1 C2 C1 -28.8(7) . . . . ?
O14 Mo4 O12 Mo3 5.7(4) . . . 2_765 ?
O14 Mo3 O16 Mo2 -74.93(18) . . . 2_765 ?
O10 Mo4 O12 Mo3 -73.04(19) . . . 2_765 ?
O10 Mo2 O9 Mo3 -74.57(19) . . . . ?
O11 Mo4 O12 Mo3 3.76(14) . . . 2_765 ?
O11 Mo3 O14 Mo4 -2.64(14) . . . . ?
O11 Mo3 O16 Mo2 1.67(13) . . . 2_765 ?
O11 Mo2 O9 Mo3 1.22(14) . . . . ?
O1 C2 C1 C7 2.1(7) . . . . ?
O1 C2 C1 C6 -176.2(4) . . . . ?
O9 Mo3 O14 Mo4 -78.53(19) . . . . ?
O9 Mo3 O16 Mo2 6.4(4) . . . 2_765 ?
O12 Mo3 O14 Mo4 -12.8(4) 2_765 . . . ?
O12 Mo3 O16 Mo2 77.83(18) 2_765 . . 2_765 ?
O16 Mo3 O14 Mo4 75.08(19) . . . . ?
O16 Mo2 O9 Mo3 0.6(4) 2_765 . . . ?
C8 C9 C13 C12 178.2(5) . . . . ?
C8 C9 C10 N3 -177.4(4) . . . . ?
C8 N2 N1 C7 177.5(4) . . . . ?
C8 N2 N1 Mo1 -5.8(5) . . . . ?
N1 C7 C1 C2 8.2(8) . . . . ?
N1 C7 C1 C6 -173.4(5) . . . . ?
N1 N2 C8 C9 -177.0(4) . . . . ?
N1 N2 C8 O2 0.1(6) . . . . ?
C2 C1 C6 C5 -1.9(7) . . . . ?
O13 Mo4 O12 Mo3 -177.6(2) . . . 2_765 ?
C1 C7 N1 Mo1 3.2(7) . . . . ?
C1 C7 N1 N2 179.5(4) . . . . ?
O8 Mo2 O9 Mo3 -177.49(18) . . . . ?
O15 Mo3 O14 Mo4 -180.0(2) . . . . ?
O15 Mo3 O16 Mo2 -179.72(18) . . . 2_765 ?
