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#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/15/4341593.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_4341593
loop_
_publ_author_name
'Leppin, Jana'
'Förster, Christoph'
'Heinze, Katja'
_publ_section_title
;
 Molybdenum Complex with Bulky Chelates as a Functional Model for
 Molybdenum Oxidases.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141113093953007
_journal_paper_doi               10.1021/ic501751p
_journal_year                    2014
_chemical_formula_sum            'C46 H66 Mo2 N4 O5'
_chemical_formula_weight         946.91
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4578(11)
_cell_length_b                   31.036(3)
_cell_length_c                   12.3794(11)
_cell_measurement_temperature    173(2)
_cell_volume                     4786.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2608
_diffrn_reflns_av_sigmaI/netI    0.2885
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58998
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.733
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         11416
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.733
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.0538
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                3946
_reflns_number_total             11416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501751p_si_005.cif
_cod_data_source_block           jl8
_cod_original_cell_volume        4786.3(7)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4341593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.41055(6) 0.520267(16) 0.49227(7) 0.0502(2) Uani 1 1 d .
O1 O 0.4467(3) 0.46022(10) 0.5155(5) 0.0459(14) Uani 1 1 d .
O2 O 0.3758(5) 0.52851(14) 0.3647(4) 0.0698(19) Uani 1 1 d .
N1 N 0.3617(5) 0.57694(17) 0.5737(5) 0.0453(19) Uani 1 1 d .
N2 N 0.2607(5) 0.50247(19) 0.5647(5) 0.0509(18) Uani 1 1 d .
C1 C 0.4009(8) 0.6178(2) 0.5951(6) 0.052(2) Uani 1 1 d .
C2 C 0.4904(8) 0.6359(2) 0.5288(6) 0.064(3) Uani 1 1 d .
H2A H 0.5111 0.6133 0.4751 0.077 Uiso 1 1 calc R
C3 C 0.4538(7) 0.6754(2) 0.4646(7) 0.106(4) Uani 1 1 d .
H3A H 0.3900 0.6681 0.4222 0.159 Uiso 1 1 calc R
H3B H 0.5115 0.6847 0.4160 0.159 Uiso 1 1 calc R
H3C H 0.4365 0.6989 0.5147 0.159 Uiso 1 1 calc R
C4 C 0.5909(8) 0.6460(2) 0.5961(7) 0.101(4) Uani 1 1 d .
H4A H 0.6136 0.6200 0.6349 0.152 Uiso 1 1 calc R
H4B H 0.5744 0.6688 0.6482 0.152 Uiso 1 1 calc R
H4C H 0.6488 0.6555 0.5482 0.152 Uiso 1 1 calc R
C5 C 0.3372(7) 0.6366(3) 0.6779(7) 0.064(3) Uani 1 1 d .
C6 C 0.3544(9) 0.6806(3) 0.7290(8) 0.088(4) Uani 1 1 d .
H6A H 0.4120 0.6954 0.6866 0.106 Uiso 1 1 calc R
C7 C 0.2552(9) 0.7100(3) 0.7263(8) 0.111(4) Uani 1 1 d .
H7A H 0.2328 0.7144 0.6512 0.167 Uiso 1 1 calc R
H7B H 0.2729 0.7378 0.7592 0.167 Uiso 1 1 calc R
H7C H 0.1967 0.6964 0.7668 0.167 Uiso 1 1 calc R
C8 C 0.3993(9) 0.6733(3) 0.8460(9) 0.131(5) Uani 1 1 d .
H8A H 0.4639 0.6554 0.8424 0.196 Uiso 1 1 calc R
H8B H 0.3448 0.6587 0.8900 0.196 Uiso 1 1 calc R
H8C H 0.4170 0.7011 0.8787 0.196 Uiso 1 1 calc R
C9 C 0.2575(7) 0.6078(2) 0.7037(7) 0.062(3) Uani 1 1 d .
H9A H 0.2020 0.6120 0.7553 0.074 Uiso 1 1 calc R
C10 C 0.2730(7) 0.5707(2) 0.6396(6) 0.043(2) Uani 1 1 d .
C11 C 0.2211(7) 0.5309(2) 0.6288(7) 0.054(3) Uani 1 1 d .
H11A H 0.1573 0.5250 0.6683 0.065 Uiso 1 1 calc R
C12 C 0.2068(8) 0.4610(3) 0.5562(7) 0.056(3) Uani 1 1 d .
C13 C 0.1450(7) 0.4436(2) 0.6364(7) 0.063(3) Uani 1 1 d .
H13A H 0.1362 0.4584 0.7029 0.076 Uiso 1 1 calc R
C14 C 0.0953(9) 0.4042(3) 0.6196(7) 0.075(3) Uani 1 1 d .
H14A H 0.0497 0.3931 0.6746 0.090 Uiso 1 1 calc R
C15 C 0.1094(8) 0.3797(2) 0.5247(9) 0.073(3) Uani 1 1 d .
C16 C 0.0504(7) 0.3367(2) 0.5125(11) 0.072(3) Uani 1 1 d .
C17 C 0.1034(10) 0.3102(3) 0.4217(10) 0.122(5) Uani 1 1 d .
H17A H 0.1038 0.3271 0.3548 0.183 Uiso 1 1 calc R
H17B H 0.0628 0.2835 0.4103 0.183 Uiso 1 1 calc R
H17C H 0.1773 0.3031 0.4422 0.183 Uiso 1 1 calc R
C18 C -0.0638(7) 0.3447(2) 0.4851(10) 0.104(4) Uani 1 1 d .
H18A H -0.0982 0.3606 0.5440 0.157 Uiso 1 1 calc R
H18B H -0.1007 0.3171 0.4746 0.157 Uiso 1 1 calc R
H18C H -0.0680 0.3616 0.4184 0.157 Uiso 1 1 calc R
C19 C 0.0537(10) 0.3097(3) 0.6161(8) 0.137(7) Uani 1 1 d .
H19A H 0.0190 0.3257 0.6748 0.206 Uiso 1 1 calc R
H19B H 0.1285 0.3037 0.6354 0.206 Uiso 1 1 calc R
H19C H 0.0156 0.2825 0.6043 0.206 Uiso 1 1 calc R
C20 C 0.1727(8) 0.3978(3) 0.4486(8) 0.076(3) Uani 1 1 d .
H20A H 0.1834 0.3823 0.3832 0.091 Uiso 1 1 calc R
C21 C 0.2242(7) 0.4382(2) 0.4597(6) 0.056(3) Uani 1 1 d .
H21A H 0.2686 0.4495 0.4041 0.067 Uiso 1 1 calc R
O101 O 0.0000 0.5000 0.1918(5) 0.111(4) Uani 1 2 d SD
C102 C 0.0096(8) 0.46249(18) 0.2609(4) 0.073(3) Uani 1 1 d D
H10A H -0.0385 0.4391 0.2360 0.088 Uiso 1 1 calc R
H10B H 0.0843 0.4517 0.2616 0.088 Uiso 1 1 calc R
C103 C -0.0217(7) 0.4774(2) 0.3667(5) 0.057(3) Uani 1 1 d D
H10C H 0.0114 0.4598 0.4244 0.069 Uiso 1 1 calc R
H10D H -0.1007 0.4771 0.3755 0.069 Uiso 1 1 calc R
Mo2 Mo 0.10286(5) 0.500198(14) -0.00686(7) 0.04139(16) Uani 1 1 d .
O3 O -0.0031(4) 0.54535(10) 0.0150(4) 0.0366(11) Uani 1 1 d .
O4 O 0.1423(4) 0.50300(15) -0.1361(4) 0.0666(17) Uani 1 1 d .
N3 N 0.2200(5) 0.45841(18) 0.0588(5) 0.0389(18) Uani 1 1 d .
N4 N 0.2100(5) 0.5422(2) 0.0812(5) 0.0430(18) Uani 1 1 d .
C22 C 0.2476(7) 0.4152(2) 0.0543(6) 0.045(2) Uani 1 1 d .
C23 C 0.1832(6) 0.3852(2) -0.0197(9) 0.062(3) Uani 1 1 d .
H23A H 0.1212 0.4029 -0.0450 0.075 Uiso 1 1 calc R
C24 C 0.2457(8) 0.3752(3) -0.1199(7) 0.099(4) Uani 1 1 d .
H24A H 0.2035 0.3560 -0.1663 0.149 Uiso 1 1 calc R
H24B H 0.3132 0.3610 -0.1002 0.149 Uiso 1 1 calc R
H24C H 0.2614 0.4020 -0.1587 0.149 Uiso 1 1 calc R
C25 C 0.1336(7) 0.3485(2) 0.0407(8) 0.089(4) Uani 1 1 d .
H25A H 0.0934 0.3597 0.1027 0.134 Uiso 1 1 calc R
H25B H 0.1901 0.3290 0.0662 0.134 Uiso 1 1 calc R
H25C H 0.0848 0.3328 -0.0072 0.134 Uiso 1 1 calc R
C26 C 0.3410(6) 0.4078(2) 0.1197(6) 0.040(2) Uani 1 1 d .
C27 C 0.3987(8) 0.3650(2) 0.1327(6) 0.057(2) Uani 1 1 d .
H27A H 0.3780 0.3464 0.0702 0.069 Uiso 1 1 calc R
C28 C 0.5144(8) 0.3701(3) 0.1299(11) 0.171(7) Uani 1 1 d .
H28A H 0.5352 0.3844 0.0625 0.257 Uiso 1 1 calc R
H28B H 0.5486 0.3417 0.1338 0.257 Uiso 1 1 calc R
H28C H 0.5374 0.3877 0.1915 0.257 Uiso 1 1 calc R
C29 C 0.3639(10) 0.3424(3) 0.2335(9) 0.144(6) Uani 1 1 d .
H29A H 0.4006 0.3146 0.2388 0.216 Uiso 1 1 calc R
H29B H 0.2861 0.3378 0.2314 0.216 Uiso 1 1 calc R
H29C H 0.3821 0.3601 0.2965 0.216 Uiso 1 1 calc R
C30 C 0.3694(6) 0.4469(2) 0.1602(6) 0.041(2) Uani 1 1 d .
H30A H 0.4296 0.4526 0.2050 0.050 Uiso 1 1 calc R
C31 C 0.2948(6) 0.4772(3) 0.1243(6) 0.037(2) Uani 1 1 d .
C32 C 0.2875(6) 0.5218(3) 0.1330(6) 0.041(2) Uani 1 1 d .
H32A H 0.3376 0.5373 0.1758 0.049 Uiso 1 1 calc R
C33 C 0.1991(6) 0.5878(2) 0.0948(7) 0.046(2) Uani 1 1 d .
C34 C 0.1671(5) 0.6129(2) 0.0137(8) 0.047(2) Uani 1 1 d .
H34A H 0.1495 0.5996 -0.0532 0.056 Uiso 1 1 calc R
C35 C 0.1579(6) 0.6575(2) 0.0217(8) 0.056(3) Uani 1 1 d .
H35A H 0.1346 0.6736 -0.0392 0.067 Uiso 1 1 calc R
C36 C 0.1816(7) 0.6780(2) 0.1146(7) 0.053(2) Uani 1 1 d .
C37 C 0.1814(8) 0.7276(2) 0.1289(8) 0.072(3) Uani 1 1 d .
C38 C 0.1316(8) 0.7498(2) 0.0280(9) 0.104(4) Uani 1 1 d .
H38A H 0.0574 0.7400 0.0187 0.156 Uiso 1 1 calc R
H38B H 0.1735 0.7423 -0.0363 0.156 Uiso 1 1 calc R
H38C H 0.1325 0.7811 0.0381 0.156 Uiso 1 1 calc R
C39 C 0.2962(7) 0.7435(2) 0.1404(9) 0.101(4) Uani 1 1 d .
H39A H 0.3295 0.7301 0.2037 0.152 Uiso 1 1 calc R
H39B H 0.2961 0.7749 0.1493 0.152 Uiso 1 1 calc R
H39C H 0.3370 0.7359 0.0754 0.152 Uiso 1 1 calc R
C40 C 0.1121(9) 0.7401(2) 0.2228(8) 0.135(5) Uani 1 1 d .
H40A H 0.1406 0.7272 0.2891 0.202 Uiso 1 1 calc R
H40B H 0.0387 0.7298 0.2106 0.202 Uiso 1 1 calc R
H40C H 0.1116 0.7716 0.2301 0.202 Uiso 1 1 calc R
C41 C 0.2144(7) 0.6528(3) 0.2009(7) 0.058(3) Uani 1 1 d .
H41A H 0.2314 0.6663 0.2677 0.070 Uiso 1 1 calc R
C42 C 0.2233(6) 0.6077(2) 0.1917(6) 0.049(2) Uani 1 1 d .
H42A H 0.2459 0.5910 0.2519 0.059 Uiso 1 1 calc R
O100 O 0.5000 0.5000 0.6964(4) 0.138(5) Uani 1 2 d SD
C100 C 0.4529(9) 0.4667(3) 0.7633(6) 0.141(6) Uani 1 1 d D
H10E H 0.3746 0.4646 0.7507 0.169 Uiso 1 1 calc R
H10F H 0.4860 0.4383 0.7478 0.169 Uiso 1 1 calc R
C101 C 0.4750(11) 0.4798(3) 0.8728(5) 0.135(5) Uani 1 1 d D
H10G H 0.4071 0.4814 0.9142 0.162 Uiso 1 1 calc R
H10H H 0.5222 0.4584 0.9080 0.162 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'
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
O2 Mo1 O1 109.8(3) . 2_665
O2 Mo1 O1 110.5(2) . .
O1 Mo1 O1 93.82(15) 2_665 .
O2 Mo1 N1 104.5(2) . .
O1 Mo1 N1 86.1(2) 2_665 .
O1 Mo1 N1 142.7(2) . .
O2 Mo1 N2 102.2(3) . .
O1 Mo1 N2 146.5(2) 2_665 .
O1 Mo1 N2 83.8(2) . .
N1 Mo1 N2 76.4(2) . .
O2 Mo1 Mo1 107.7(2) . 2_665
O1 Mo1 Mo1 48.82(11) 2_665 2_665
O1 Mo1 Mo1 47.57(12) . 2_665
N1 Mo1 Mo1 131.20(17) . 2_665
N2 Mo1 Mo1 129.18(16) . 2_665
Mo1 O1 Mo1 83.61(14) 2_665 .
C1 N1 C10 107.3(6) . .
C1 N1 Mo1 138.6(6) . .
C10 N1 Mo1 113.1(4) . .
C11 N2 C12 118.4(7) . .
C11 N2 Mo1 114.6(5) . .
C12 N2 Mo1 126.8(6) . .
N1 C1 C5 108.5(7) . .
N1 C1 C2 120.2(7) . .
C5 C1 C2 131.1(7) . .
C1 C2 C3 111.3(8) . .
C1 C2 C4 112.7(7) . .
C3 C2 C4 111.2(6) . .
C1 C2 H2A 107.1 . .
C3 C2 H2A 107.1 . .
C4 C2 H2A 107.1 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C9 C5 C1 107.6(7) . .
C9 C5 C6 126.2(8) . .
C1 C5 C6 126.3(7) . .
C5 C6 C7 114.3(9) . .
C5 C6 C8 107.7(8) . .
C7 C6 C8 113.1(8) . .
C5 C6 H6A 107.1 . .
C7 C6 H6A 107.1 . .
C8 C6 H6A 107.1 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 C10 107.6(8) . .
C5 C9 H9A 126.2 . .
C10 C9 H9A 126.2 . .
N1 C10 C11 115.8(7) . .
N1 C10 C9 109.0(6) . .
C11 C10 C9 135.2(8) . .
N2 C11 C10 119.1(8) . .
N2 C11 H11A 120.4 . .
C10 C11 H11A 120.4 . .
C13 C12 C21 120.4(8) . .
C13 C12 N2 123.7(8) . .
C21 C12 N2 115.8(8) . .
C12 C13 C14 119.4(9) . .
C12 C13 H13A 120.3 . .
C14 C13 H13A 120.3 . .
C13 C14 C15 122.9(9) . .
C13 C14 H14A 118.5 . .
C15 C14 H14A 118.5 . .
C20 C15 C14 115.5(8) . .
C20 C15 C16 125.0(10) . .
C14 C15 C16 119.5(10) . .
C18 C16 C19 108.0(10) . .
C18 C16 C15 109.7(7) . .
C19 C16 C15 112.4(9) . .
C18 C16 C17 109.5(10) . .
C19 C16 C17 108.0(7) . .
C15 C16 C17 109.3(9) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 C21 124.4(9) . .
C15 C20 H20A 117.8 . .
C21 C20 H20A 117.8 . .
C12 C21 C20 117.3(8) . .
C12 C21 H21A 121.4 . .
C20 C21 H21A 121.4 . .
C102 O101 C102 107.7(5) . 2_565
C103 C102 O101 104.8(4) . .
C103 C102 H10A 110.8 . .
O101 C102 H10A 110.8 . .
C103 C102 H10B 110.8 . .
O101 C102 H10B 110.8 . .
H10A C102 H10B 108.9 . .
C102 C103 C103 101.6(5) . 2_565
C102 C103 H10C 111.4 . .
C103 C103 H10C 111.4 2_565 .
C102 C103 H10D 111.4 . .
C103 C103 H10D 111.4 2_565 .
H10C C103 H10D 109.3 . .
O4 Mo2 O3 111.5(2) . 2_565
O4 Mo2 O3 107.1(2) . .
O3 Mo2 O3 94.15(14) 2_565 .
O4 Mo2 N3 101.3(2) . .
O3 Mo2 N3 86.6(2) 2_565 .
O3 Mo2 N3 149.0(2) . .
O4 Mo2 N4 105.6(2) . .
O3 Mo2 N4 141.3(2) 2_565 .
O3 Mo2 N4 85.1(2) . .
N3 Mo2 N4 75.5(2) . .
O4 Mo2 Mo2 107.08(19) . 2_565
O3 Mo2 Mo2 48.91(13) 2_565 2_565
O3 Mo2 Mo2 47.51(13) . 2_565
N3 Mo2 Mo2 133.40(17) . 2_565
N4 Mo2 Mo2 128.37(17) . 2_565
Mo2 O3 Mo2 83.58(14) 2_565 .
C31 N3 C22 105.5(6) . .
C31 N3 Mo2 115.9(5) . .
C22 N3 Mo2 138.6(5) . .
C32 N4 C33 119.1(7) . .
C32 N4 Mo2 114.0(5) . .
C33 N4 Mo2 126.7(5) . .
N3 C22 C26 109.5(7) . .
N3 C22 C23 118.8(7) . .
C26 C22 C23 131.7(7) . .
C25 C23 C24 118.1(7) . .
C25 C23 C22 112.3(9) . .
C24 C23 C22 110.4(7) . .
C25 C23 H23A 104.9 . .
C24 C23 H23A 104.9 . .
C22 C23 H23A 104.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C30 C26 C22 106.1(7) . .
C30 C26 C27 128.2(8) . .
C22 C26 C27 125.7(7) . .
C28 C27 C29 111.1(9) . .
C28 C27 C26 111.9(7) . .
C29 C27 C26 111.1(8) . .
C28 C27 H27A 107.5 . .
C29 C27 H27A 107.5 . .
C26 C27 H27A 107.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 C31 108.1(7) . .
C26 C30 H30A 125.9 . .
C31 C30 H30A 125.9 . .
N3 C31 C32 115.3(8) . .
N3 C31 C30 110.8(7) . .
C32 C31 C30 133.6(8) . .
N4 C32 C31 119.2(8) . .
N4 C32 H32A 120.4 . .
C31 C32 H32A 120.4 . .
C34 C33 C42 117.2(7) . .
C34 C33 N4 121.2(8) . .
C42 C33 N4 121.6(7) . .
C33 C34 C35 123.6(9) . .
C33 C34 H34A 118.2 . .
C35 C34 H34A 118.2 . .
C36 C35 C34 120.8(9) . .
C36 C35 H35A 119.6 . .
C34 C35 H35A 119.6 . .
C35 C36 C41 117.1(7) . .
C35 C36 C37 124.6(8) . .
C41 C36 C37 118.2(8) . .
C40 C37 C39 112.6(9) . .
C40 C37 C36 110.3(7) . .
C39 C37 C36 109.5(7) . .
C40 C37 C38 106.1(8) . .
C39 C37 C38 107.8(8) . .
C36 C37 C38 110.4(8) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C36 C41 C42 121.4(8) . .
C36 C41 H41A 119.3 . .
C42 C41 H41A 119.3 . .
C33 C42 C41 119.9(7) . .
C33 C42 H42A 120.1 . .
C41 C42 H42A 120.1 . .
C100 O100 C100 110.4(6) . 2_665
C101 C100 O100 104.9(4) . .
C101 C100 H10E 110.8 . .
O100 C100 H10E 110.8 . .
C101 C100 H10F 110.8 . .
O100 C100 H10F 110.8 . .
H10E C100 H10F 108.8 . .
C101 C101 C100 109.8(3) 2_665 .
C101 C101 H10G 109.7 2_665 .
C100 C101 H10G 109.7 . .
C101 C101 H10H 109.7 2_665 .
C100 C101 H10H 109.7 . .
H10G C101 H10H 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.657(5) .
Mo1 O1 1.901(4) 2_665
Mo1 O1 1.938(3) .
Mo1 N1 2.117(6) .
Mo1 N2 2.144(6) .
Mo1 Mo1 2.5593(15) 2_665
O1 Mo1 1.901(4) 2_665
N1 C1 1.384(7) .
N1 C10 1.388(9) .
N2 C11 1.285(9) .
N2 C12 1.457(8) .
C1 C5 1.422(10) .
C1 C2 1.494(10) .
C2 C3 1.532(9) .
C2 C4 1.536(12) .
C2 H2A 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C9 1.376(9) .
C5 C6 1.519(10) .
C6 C7 1.535(13) .
C6 C8 1.570(14) .
C6 H6A 1.0000 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.411(9) .
C9 H9A 0.9500 .
C10 C11 1.400(9) .
C11 H11A 0.9500 .
C12 C13 1.366(11) .
C12 C21 1.405(10) .
C13 C14 1.387(9) .
C13 H13A 0.9500 .
C14 C15 1.411(12) .
C14 H14A 0.9500 .
C15 C20 1.350(11) .
C15 C16 1.533(9) .
C16 C18 1.483(9) .
C16 C19 1.532(13) .
C16 C17 1.541(13) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.416(9) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O101 C102 1.450(5) .
O101 C102 1.450(5) 2_565
C102 C103 1.443(6) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 C103 1.504(13) 2_565
C103 H10C 0.9900 .
C103 H10D 0.9900 .
Mo2 O4 1.676(5) .
Mo2 O3 1.902(4) 2_565
Mo2 O3 1.944(4) .
Mo2 N3 2.114(6) .
Mo2 N4 2.161(7) .
Mo2 Mo2 2.5629(13) 2_565
O3 Mo2 1.902(4) 2_565
N3 C31 1.366(9) .
N3 C22 1.387(7) .
N4 C32 1.322(8) .
N4 C33 1.430(8) .
C22 C26 1.435(10) .
C22 C23 1.533(10) .
C23 C25 1.496(10) .
C23 C24 1.496(12) .
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C30 1.360(8) .
C26 C27 1.519(9) .
C27 C28 1.450(12) .
C27 C29 1.495(11) .
C27 H27A 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.395(9) .
C30 H30A 0.9500 .
C31 C32 1.389(9) .
C32 H32A 0.9500 .
C33 C34 1.332(10) .
C33 C42 1.383(10) .
C34 C35 1.392(8) .
C34 H34A 0.9500 .
C35 C36 1.348(11) .
C35 H35A 0.9500 .
C36 C41 1.385(10) .
C36 C37 1.548(10) .
C37 C40 1.500(11) .
C37 C39 1.520(10) .
C37 C38 1.556(12) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.410(9) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
O100 C100 1.450(5) .
O100 C100 1.450(5) 2_665
C100 C101 1.442(6) .
C100 H10E 0.9900 .
C100 H10F 0.9900 .
C101 C101 1.399(14) 2_665
C101 H10G 0.9900 .
C101 H10H 0.9900 .
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
O2 Mo1 O1 Mo1 95.6(3) . 2_665
O1 Mo1 O1 Mo1 -17.2(3) 2_665 2_665
N1 Mo1 O1 Mo1 -105.8(3) . 2_665
N2 Mo1 O1 Mo1 -163.7(2) . 2_665
O2 Mo1 N1 C1 -85.0(8) . .
O1 Mo1 N1 C1 24.4(7) 2_665 .
O1 Mo1 N1 C1 115.6(7) . .
N2 Mo1 N1 C1 175.7(8) . .
Mo1 Mo1 N1 C1 45.0(8) 2_665 .
O2 Mo1 N1 C10 108.0(5) . .
O1 Mo1 N1 C10 -142.5(5) 2_665 .
O1 Mo1 N1 C10 -51.3(7) . .
N2 Mo1 N1 C10 8.7(5) . .
Mo1 Mo1 N1 C10 -122.0(5) 2_665 .
O2 Mo1 N2 C11 -109.3(5) . .
O1 Mo1 N2 C11 53.4(7) 2_665 .
O1 Mo1 N2 C11 141.0(6) . .
N1 Mo1 N2 C11 -7.1(5) . .
Mo1 Mo1 N2 C11 125.5(5) 2_665 .
O2 Mo1 N2 C12 76.8(6) . .
O1 Mo1 N2 C12 -120.5(6) 2_665 .
O1 Mo1 N2 C12 -32.9(6) . .
N1 Mo1 N2 C12 179.0(6) . .
Mo1 Mo1 N2 C12 -48.4(6) 2_665 .
C10 N1 C1 C5 1.7(9) . .
Mo1 N1 C1 C5 -165.7(6) . .
C10 N1 C1 C2 -173.9(8) . .
Mo1 N1 C1 C2 18.6(12) . .
N1 C1 C2 C3 115.5(8) . .
C5 C1 C2 C3 -59.0(12) . .
N1 C1 C2 C4 -118.7(7) . .
C5 C1 C2 C4 66.8(13) . .
N1 C1 C5 C9 -2.0(10) . .
C2 C1 C5 C9 172.9(9) . .
N1 C1 C5 C6 177.7(9) . .
C2 C1 C5 C6 -7.3(16) . .
C9 C5 C6 C7 -54.1(14) . .
C1 C5 C6 C7 126.2(10) . .
C9 C5 C6 C8 72.5(13) . .
C1 C5 C6 C8 -107.2(10) . .
C1 C5 C9 C10 1.6(10) . .
C6 C5 C9 C10 -178.2(9) . .
C1 N1 C10 C11 179.4(7) . .
Mo1 N1 C10 C11 -9.6(9) . .
C1 N1 C10 C9 -0.7(9) . .
Mo1 N1 C10 C9 170.3(5) . .
C5 C9 C10 N1 -0.5(10) . .
C5 C9 C10 C11 179.3(9) . .
C12 N2 C11 C10 178.8(7) . .
Mo1 N2 C11 C10 4.3(9) . .
N1 C10 C11 N2 3.6(11) . .
C9 C10 C11 N2 -176.2(9) . .
C11 N2 C12 C13 -26.0(12) . .
Mo1 N2 C12 C13 147.8(7) . .
C11 N2 C12 C21 155.8(8) . .
Mo1 N2 C12 C21 -30.5(10) . .
C21 C12 C13 C14 -3.1(14) . .
N2 C12 C13 C14 178.8(8) . .
C12 C13 C14 C15 3.1(15) . .
C13 C14 C15 C20 -1.8(16) . .
C13 C14 C15 C16 -179.4(8) . .
C20 C15 C16 C18 -100.3(13) . .
C14 C15 C16 C18 77.0(14) . .
C20 C15 C16 C19 139.6(11) . .
C14 C15 C16 C19 -43.1(13) . .
C20 C15 C16 C17 19.7(14) . .
C14 C15 C16 C17 -162.9(10) . .
C14 C15 C20 C21 0.6(16) . .
C16 C15 C20 C21 178.0(8) . .
C13 C12 C21 C20 1.9(13) . .
N2 C12 C21 C20 -179.8(7) . .
C15 C20 C21 C12 -0.7(14) . .
C102 O101 C102 C103 14.1(4) 2_565 .
O101 C102 C103 C103 -35.4(10) . 2_565
O4 Mo2 O3 Mo2 97.7(2) . 2_565
O3 Mo2 O3 Mo2 -16.2(3) 2_565 2_565
N3 Mo2 O3 Mo2 -106.5(4) . 2_565
N4 Mo2 O3 Mo2 -157.5(2) . 2_565
O4 Mo2 N3 C31 107.1(5) . .
O3 Mo2 N3 C31 -141.7(5) 2_565 .
O3 Mo2 N3 C31 -49.3(7) . .
N4 Mo2 N3 C31 3.7(5) . .
Mo2 Mo2 N3 C31 -126.0(5) 2_565 .
O4 Mo2 N3 C22 -71.3(7) . .
O3 Mo2 N3 C22 39.9(7) 2_565 .
O3 Mo2 N3 C22 132.3(7) . .
N4 Mo2 N3 C22 -174.7(8) . .
Mo2 Mo2 N3 C22 55.6(8) 2_565 .
O4 Mo2 N4 C32 -100.8(5) . .
O3 Mo2 N4 C32 62.2(6) 2_565 .
O3 Mo2 N4 C32 152.7(5) . .
N3 Mo2 N4 C32 -2.9(5) . .
Mo2 Mo2 N4 C32 131.6(5) 2_565 .
O4 Mo2 N4 C33 84.7(6) . .
O3 Mo2 N4 C33 -112.2(6) 2_565 .
O3 Mo2 N4 C33 -21.7(6) . .
N3 Mo2 N4 C33 -177.3(6) . .
Mo2 Mo2 N4 C33 -42.8(6) 2_565 .
C31 N3 C22 C26 0.5(8) . .
Mo2 N3 C22 C26 179.0(6) . .
C31 N3 C22 C23 -175.9(7) . .
Mo2 N3 C22 C23 2.6(11) . .
N3 C22 C23 C25 -122.1(7) . .
C26 C22 C23 C25 62.4(11) . .
N3 C22 C23 C24 103.7(8) . .
C26 C22 C23 C24 -71.8(12) . .
N3 C22 C26 C30 -1.5(8) . .
C23 C22 C26 C30 174.3(8) . .
N3 C22 C26 C27 -177.6(7) . .
C23 C22 C26 C27 -1.8(14) . .
C30 C26 C27 C28 -37.6(12) . .
C22 C26 C27 C28 137.6(10) . .
C30 C26 C27 C29 87.2(11) . .
C22 C26 C27 C29 -97.6(10) . .
C22 C26 C30 C31 1.9(8) . .
C27 C26 C30 C31 177.8(7) . .
C22 N3 C31 C32 174.9(6) . .
Mo2 N3 C31 C32 -4.0(9) . .
C22 N3 C31 C30 0.6(8) . .
Mo2 N3 C31 C30 -178.3(5) . .
C26 C30 C31 N3 -1.6(9) . .
C26 C30 C31 C32 -174.4(8) . .
C33 N4 C32 C31 176.7(6) . .
Mo2 N4 C32 C31 1.8(9) . .
N3 C31 C32 N4 1.4(11) . .
C30 C31 C32 N4 174.0(8) . .
C32 N4 C33 C34 145.2(8) . .
Mo2 N4 C33 C34 -40.6(9) . .
C32 N4 C33 C42 -33.4(10) . .
Mo2 N4 C33 C42 140.8(7) . .
C42 C33 C34 C35 0.6(12) . .
N4 C33 C34 C35 -178.2(6) . .
C33 C34 C35 C36 0.0(12) . .
C34 C35 C36 C41 -0.4(12) . .
C34 C35 C36 C37 175.6(7) . .
C35 C36 C37 C40 126.6(10) . .
C41 C36 C37 C40 -57.4(11) . .
C35 C36 C37 C39 -108.8(10) . .
C41 C36 C37 C39 67.1(10) . .
C35 C36 C37 C38 9.7(12) . .
C41 C36 C37 C38 -174.4(8) . .
C35 C36 C41 C42 0.4(12) . .
C37 C36 C41 C42 -175.9(7) . .
C34 C33 C42 C41 -0.6(12) . .
N4 C33 C42 C41 178.2(6) . .
C36 C41 C42 C33 0.1(12) . .
C100 O100 C100 C101 -1.6(7) 2_665 .
O100 C100 C101 C101 4(2) . 2_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142489
