#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/31/7013119.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_7013119
loop_
_publ_author_name
'Motevalli, Majid'
'Oduwole, A. Duro'
'Parkin, Bernardetta C.'
'Ramnauth, Ramkrishna'
'Sullivan, Alice C.'
'Kaltsoyannis, Nikolas'
_publ_section_title
;
 The structural and electrochemical properties of new bis-imido
 transition metal salen complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3591
_journal_paper_doi               10.1039/b304627c
_journal_year                    2003
_chemical_formula_sum            'C40 H66 Mo N4 O2'
_chemical_formula_weight         730.91
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.2730(10)
_cell_angle_beta                 84.6770(10)
_cell_angle_gamma                81.9760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7723(3)
_cell_length_b                   14.2968(3)
_cell_length_c                   14.0076(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1938.90(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29831
_diffrn_reflns_theta_full        29.74
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.8828
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0665P)²+1.3728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                7819
_reflns_number_total             9363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304627c.txt
_cod_data_source_block           2rr50b
_cod_database_code               7013119
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.14922(2) 0.240440(15) 0.159076(15) 0.01866(8) Uani 1 1 d . . .
N1 N 0.1817(2) 0.14172(16) 0.27592(16) 0.0224(4) Uani 1 1 d . . .
N2 N 0.1938(2) 0.18183(16) 0.07708(16) 0.0234(4) Uani 1 1 d . . .
N3 N 0.1287(2) 0.39094(16) 0.01539(16) 0.0232(4) Uani 1 1 d . . .
N4 N 0.3156(2) 0.31696(17) 0.13533(16) 0.0220(4) Uani 1 1 d . . .
O1 O 0.09877(16) 0.34635(13) 0.22999(12) 0.0191(3) Uani 1 1 d . . .
O2 O -0.03693(16) 0.25550(13) 0.14746(12) 0.0210(4) Uani 1 1 d . . .
C1 C 0.2340(3) 0.0438(2) 0.3506(2) 0.0281(6) Uani 1 1 d . . .
C2 C 0.1836(5) 0.0351(3) 0.4517(3) 0.0712(14) Uani 1 1 d . . .
H2A H 0.2085 0.0910 0.4663 0.107 Uiso 1 1 calc R . .
H2B H 0.2158 -0.0320 0.5056 0.107 Uiso 1 1 calc R . .
H2C H 0.0918 0.0402 0.4525 0.107 Uiso 1 1 calc R . .
C3 C 0.3721(4) 0.0429(4) 0.3460(4) 0.093(2) Uani 1 1 d . . .
H3A H 0.4066 0.0424 0.2790 0.140 Uiso 1 1 calc R . .
H3B H 0.4083 -0.0192 0.4042 0.140 Uiso 1 1 calc R . .
H3C H 0.3928 0.1048 0.3519 0.140 Uiso 1 1 calc R . .
C4 C 0.1952(5) -0.0449(3) 0.3323(3) 0.0717(14) Uani 1 1 d . . .
H4A H 0.1037 -0.0369 0.3283 0.108 Uiso 1 1 calc R . .
H4B H 0.2221 -0.1106 0.3907 0.108 Uiso 1 1 calc R . .
H4C H 0.2345 -0.0446 0.2663 0.108 Uiso 1 1 calc R . .
C5 C 0.2265(3) 0.1304(2) 0.0114(2) 0.0304(6) Uani 1 1 d . . .
C6 C 0.3578(3) 0.0707(3) 0.0351(3) 0.0459(8) Uani 1 1 d . . .
H6A H 0.4196 0.1194 0.0216 0.069 Uiso 1 1 calc R . .
H6B H 0.3782 0.0333 -0.0102 0.069 Uiso 1 1 calc R . .
H6C H 0.3595 0.0211 0.1090 0.069 Uiso 1 1 calc R . .
C7 C 0.1293(3) 0.0548(3) 0.0306(3) 0.0416(8) Uani 1 1 d . . .
H7A H 0.1317 0.0033 0.1038 0.062 Uiso 1 1 calc R . .
H7B H 0.1487 0.0195 -0.0167 0.062 Uiso 1 1 calc R . .
H7C H 0.0454 0.0931 0.0170 0.062 Uiso 1 1 calc R . .
C8 C 0.2239(4) 0.2096(3) -0.0958(2) 0.0453(8) Uani 1 1 d . . .
H8A H 0.1399 0.2477 -0.1092 0.068 Uiso 1 1 calc R . .
H8B H 0.2447 0.1767 -0.1451 0.068 Uiso 1 1 calc R . .
H8C H 0.2853 0.2576 -0.1055 0.068 Uiso 1 1 calc R . .
C9 C 0.2403(3) 0.4470(2) -0.0160(2) 0.0301(6) Uani 1 1 d . . .
H9A H 0.2313 0.5023 0.0100 0.036 Uiso 1 1 calc R . .
H9B H 0.2509 0.4794 -0.0936 0.036 Uiso 1 1 calc R . .
C10 C 0.3531(3) 0.3696(2) 0.0313(2) 0.0288(6) Uani 1 1 d . . .
H10A H 0.3732 0.3218 -0.0040 0.035 Uiso 1 1 calc R . .
H10B H 0.4276 0.4054 0.0256 0.035 Uiso 1 1 calc R . .
C11 C 0.0421(3) 0.4102(2) -0.04441(19) 0.0263(6) Uani 1 1 d . . .
H11A H 0.0826 0.4140 -0.1121 0.032 Uiso 1 1 calc R . .
H11B H 0.0045 0.4815 -0.0573 0.032 Uiso 1 1 calc R . .
C12 C -0.0631(3) 0.3503(2) -0.02603(19) 0.0237(5) Uani 1 1 d . . .
C13 C -0.1309(3) 0.3694(2) -0.10923(19) 0.0256(5) Uani 1 1 d . . .
H13 H -0.1099 0.4226 -0.1750 0.031 Uiso 1 1 calc R . .
C14 C -0.2300(3) 0.3152(2) -0.10341(19) 0.0248(5) Uani 1 1 d . . .
C15 C -0.2648(3) 0.2433(2) -0.00953(19) 0.0254(5) Uani 1 1 d . . .
H15 H -0.3349 0.2077 -0.0046 0.030 Uiso 1 1 calc R . .
C16 C -0.2029(2) 0.2214(2) 0.07601(18) 0.0229(5) Uani 1 1 d . . .
C17 C -0.0979(2) 0.27509(19) 0.06696(18) 0.0207(5) Uani 1 1 d . . .
C18 C -0.3012(3) 0.3300(2) -0.19334(19) 0.0281(6) Uani 1 1 d . . .
C19 C -0.2387(3) 0.3997(2) -0.2895(2) 0.0350(7) Uani 1 1 d . . .
H19A H -0.2388 0.4673 -0.2871 0.052 Uiso 1 1 calc R . .
H19B H -0.2836 0.4084 -0.3509 0.052 Uiso 1 1 calc R . .
H19C H -0.1520 0.3700 -0.2946 0.052 Uiso 1 1 calc R . .
C20 C -0.4347(3) 0.3798(3) -0.1867(2) 0.0508(9) Uani 1 1 d . . .
H20A H -0.4793 0.3334 -0.1243 0.076 Uiso 1 1 calc R . .
H20B H -0.4786 0.3921 -0.2499 0.076 Uiso 1 1 calc R . .
H20C H -0.4320 0.4459 -0.1818 0.076 Uiso 1 1 calc R . .
C21 C -0.3049(5) 0.2248(3) -0.1962(3) 0.0624(13) Uani 1 1 d . . .
H21A H -0.3476 0.2344 -0.2590 0.094 Uiso 1 1 calc R . .
H21B H -0.3505 0.1804 -0.1332 0.094 Uiso 1 1 calc R . .
H21C H -0.2191 0.1921 -0.1983 0.094 Uiso 1 1 calc R . .
C22 C -0.2478(3) 0.1427(2) 0.17615(19) 0.0286(6) Uani 1 1 d . . .
C23 C -0.2917(3) 0.1990(3) 0.2431(2) 0.0416(8) Uani 1 1 d . . .
H23A H -0.2234 0.2342 0.2498 0.062 Uiso 1 1 calc R . .
H23B H -0.3178 0.1497 0.3129 0.062 Uiso 1 1 calc R . .
H23C H -0.3629 0.2503 0.2109 0.062 Uiso 1 1 calc R . .
C24 C -0.1417(3) 0.0559(2) 0.2248(2) 0.0396(7) Uani 1 1 d . . .
H24A H -0.1141 0.0229 0.1764 0.059 Uiso 1 1 calc R . .
H24B H -0.1722 0.0042 0.2915 0.059 Uiso 1 1 calc R . .
H24C H -0.0711 0.0851 0.2375 0.059 Uiso 1 1 calc R . .
C25 C -0.3585(3) 0.0909(3) 0.1672(2) 0.0409(8) Uani 1 1 d . . .
H25A H -0.4293 0.1438 0.1375 0.061 Uiso 1 1 calc R . .
H25B H -0.3833 0.0411 0.2372 0.061 Uiso 1 1 calc R . .
H25C H -0.3338 0.0548 0.1213 0.061 Uiso 1 1 calc R . .
C26 C 0.3598(2) 0.3409(2) 0.19917(19) 0.0235(5) Uani 1 1 d . . .
H26A H 0.3715 0.4154 0.1627 0.028 Uiso 1 1 calc R . .
H26B H 0.4446 0.3024 0.2145 0.028 Uiso 1 1 calc R . .
C27 C 0.3002(2) 0.32679(19) 0.29291(19) 0.0218(5) Uani 1 1 d . . .
C28 C 0.3749(3) 0.3198(2) 0.3685(2) 0.0245(5) Uani 1 1 d . . .
H28 H 0.4635 0.3169 0.3577 0.029 Uiso 1 1 calc R . .
C29 C 0.3218(3) 0.3173(2) 0.45568(19) 0.0249(5) Uani 1 1 d . . .
C30 C 0.1896(3) 0.32586(19) 0.46479(19) 0.0245(5) Uani 1 1 d . . .
H30 H 0.1529 0.3233 0.5301 0.029 Uiso 1 1 calc R . .
C31 C 0.1103(2) 0.33711(19) 0.39210(18) 0.0217(5) Uani 1 1 d . . .
C32 C 0.1669(2) 0.33575(18) 0.30201(18) 0.0197(5) Uani 1 1 d . . .
C33 C 0.3982(3) 0.3050(2) 0.5424(2) 0.0321(6) Uani 1 1 d . . .
C34 C 0.5398(3) 0.2986(3) 0.5174(2) 0.0380(7) Uani 1 1 d . . .
H34A H 0.5595 0.3620 0.4570 0.057 Uiso 1 1 calc R . .
H34B H 0.5662 0.2386 0.5006 0.057 Uiso 1 1 calc R . .
H34C H 0.5843 0.2912 0.5785 0.057 Uiso 1 1 calc R . .
C35 C 0.3592(4) 0.3976(3) 0.5692(3) 0.0514(9) Uani 1 1 d . . .
H35A H 0.3779 0.4611 0.5085 0.077 Uiso 1 1 calc R . .
H35B H 0.4056 0.3899 0.6295 0.077 Uiso 1 1 calc R . .
H35C H 0.2690 0.4016 0.5868 0.077 Uiso 1 1 calc R . .
C36 C 0.3726(4) 0.2038(3) 0.6305(2) 0.0493(9) Uani 1 1 d . . .
H36A H 0.2837 0.2070 0.6527 0.074 Uiso 1 1 calc R . .
H36B H 0.4242 0.1901 0.6900 0.074 Uiso 1 1 calc R . .
H36C H 0.3932 0.1480 0.6065 0.074 Uiso 1 1 calc R . .
C37 C -0.0327(3) 0.3461(2) 0.40894(19) 0.0252(5) Uani 1 1 d . . .
C38 C -0.0731(3) 0.3476(3) 0.5091(2) 0.0373(7) Uani 1 1 d . . .
H38A H -0.0395 0.4047 0.5159 0.056 Uiso 1 1 calc R . .
H38B H -0.0422 0.2818 0.5655 0.056 Uiso 1 1 calc R . .
H38C H -0.1649 0.3574 0.5140 0.056 Uiso 1 1 calc R . .
C39 C -0.0830(3) 0.2525(3) 0.4053(2) 0.0367(7) Uani 1 1 d . . .
H39A H -0.0504 0.1891 0.4639 0.055 Uiso 1 1 calc R . .
H39B H -0.0559 0.2478 0.3386 0.055 Uiso 1 1 calc R . .
H39C H -0.1749 0.2609 0.4112 0.055 Uiso 1 1 calc R . .
C40 C -0.0934(3) 0.4465(3) 0.3302(2) 0.0416(8) Uani 1 1 d . . .
H40A H -0.1836 0.4531 0.3473 0.062 Uiso 1 1 calc R . .
H40B H -0.0801 0.4475 0.2597 0.062 Uiso 1 1 calc R . .
H40C H -0.0562 0.5043 0.3323 0.062 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
_geom_angle_publ_flag
N1 Mo1 N2 100.66(10) . . ?
N1 Mo1 O2 106.08(9) . . ?
N2 Mo1 O2 99.33(9) . . ?
N1 Mo1 O1 91.94(9) . . ?
N2 Mo1 O1 166.52(8) . . ?
O2 Mo1 O1 81.55(7) . . ?
N1 Mo1 N4 98.79(9) . . ?
N2 Mo1 N4 96.72(9) . . ?
O2 Mo1 N4 147.15(8) . . ?
O1 Mo1 N4 76.43(7) . . ?
N1 Mo1 N3 167.84(9) . . ?
N2 Mo1 N3 87.30(9) . . ?
O2 Mo1 N3 81.38(7) . . ?
O1 Mo1 N3 79.50(7) . . ?
N4 Mo1 N3 70.93(8) . . ?
C1 N1 Mo1 159.6(2) . . ?
C5 N2 Mo1 177.5(2) . . ?
C11 N3 C9 122.6(2) . . ?
C11 N3 Mo1 120.28(18) . . ?
C9 N3 Mo1 114.97(16) . . ?
C26 N4 C10 115.7(2) . . ?
C26 N4 Mo1 126.53(18) . . ?
C10 N4 Mo1 114.94(17) . . ?
C32 O1 Mo1 115.34(16) . . ?
C17 O2 Mo1 128.06(16) . . ?
N1 C1 C2 106.6(3) . . ?
N1 C1 C3 108.5(2) . . ?
C2 C1 C3 110.1(4) . . ?
N1 C1 C4 111.6(2) . . ?
C2 C1 C4 107.6(3) . . ?
C3 C1 C4 112.3(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 106.6(3) . . ?
N2 C5 C6 110.6(2) . . ?
C8 C5 C6 110.5(3) . . ?
N2 C5 C7 108.1(2) . . ?
C8 C5 C7 111.1(3) . . ?
C6 C5 C7 109.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 107.9(2) . . ?
N3 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N3 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N4 C10 C9 103.7(2) . . ?
N4 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
N4 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
N3 C11 C12 126.5(2) . . ?
N3 C11 H11A 105.7 . . ?
C12 C11 H11A 105.7 . . ?
N3 C11 H11B 105.7 . . ?
C12 C11 H11B 105.7 . . ?
H11A C11 H11B 106.1 . . ?
C13 C12 C17 116.7(2) . . ?
C13 C12 C11 117.1(2) . . ?
C17 C12 C11 126.2(2) . . ?
C12 C13 C14 122.9(2) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 C18 116.6(2) . . ?
C13 C14 C18 124.4(2) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 C22 117.9(2) . . ?
C17 C16 C22 123.5(2) . . ?
O2 C17 C12 118.5(2) . . ?
O2 C17 C16 120.0(2) . . ?
C12 C17 C16 121.5(2) . . ?
C14 C18 C19 108.4(2) . . ?
C14 C18 C21 108.9(2) . . ?
C19 C18 C21 110.5(3) . . ?
C14 C18 C20 111.4(2) . . ?
C19 C18 C20 108.0(3) . . ?
C21 C18 C20 109.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 105.6(2) . . ?
C16 C22 C25 114.8(2) . . ?
C23 C22 C25 107.1(3) . . ?
C16 C22 C24 110.0(2) . . ?
C23 C22 C24 112.7(2) . . ?
C25 C22 C24 106.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 121.4(2) . . ?
N4 C26 H26A 107.0 . . ?
C27 C26 H26A 107.0 . . ?
N4 C26 H26B 107.0 . . ?
C27 C26 H26B 107.0 . . ?
H26A C26 H26B 106.7 . . ?
C28 C27 C26 114.9(2) . . ?
C28 C27 C32 124.2(2) . . ?
C26 C27 C32 120.2(2) . . ?
C29 C28 C27 117.7(3) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C28 C29 C30 118.1(2) . . ?
C28 C29 C33 120.2(3) . . ?
C30 C29 C33 121.7(2) . . ?
C31 C30 C29 127.3(2) . . ?
C31 C30 H30 116.3 . . ?
C29 C30 H30 116.3 . . ?
C30 C31 C32 114.3(2) . . ?
C30 C31 C37 123.7(2) . . ?
C32 C31 C37 121.9(2) . . ?
O1 C32 C31 118.1(2) . . ?
O1 C32 C27 123.5(2) . . ?
C31 C32 C27 118.4(2) . . ?
C29 C33 C36 106.0(3) . . ?
C29 C33 C35 107.5(2) . . ?
C36 C33 C35 113.5(3) . . ?
C29 C33 C34 114.2(2) . . ?
C36 C33 C34 107.1(3) . . ?
C35 C33 C34 108.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C40 104.2(3) . . ?
C38 C37 C39 106.8(2) . . ?
C40 C37 C39 111.7(3) . . ?
C38 C37 C31 112.9(2) . . ?
C40 C37 C31 111.4(2) . . ?
C39 C37 C31 109.6(2) . . ?
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 . . ?
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 N1 1.682(2) . ?
Mo1 N2 1.686(2) . ?
Mo1 O2 2.0012(17) . ?
Mo1 O1 2.1220(17) . ?
Mo1 N4 2.157(2) . ?
Mo1 N3 2.249(2) . ?
N1 C1 1.427(3) . ?
N2 C5 1.394(3) . ?
N3 C11 1.236(3) . ?
N3 C9 1.468(3) . ?
N4 C26 1.235(3) . ?
N4 C10 1.382(3) . ?
O1 C32 1.248(3) . ?
O2 C17 1.266(3) . ?
C1 C2 1.431(4) . ?
C1 C3 1.481(5) . ?
C1 C4 1.512(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
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 C8 1.454(4) . ?
C5 C6 1.534(4) . ?
C5 C7 1.537(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 1.517(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.455(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.342(3) . ?
C12 C17 1.358(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.346(4) . ?
C14 C18 1.460(3) . ?
C15 C16 1.324(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.421(4) . ?
C16 C22 1.474(3) . ?
C18 C19 1.468(4) . ?
C18 C21 1.527(4) . ?
C18 C20 1.526(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.481(4) . ?
C22 C25 1.529(4) . ?
C22 C24 1.533(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 C27 1.355(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.352(3) . ?
C27 C32 1.423(4) . ?
C28 C29 1.288(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.411(4) . ?
C29 C33 1.466(3) . ?
C30 C31 1.333(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.356(3) . ?
C31 C37 1.533(4) . ?
C33 C36 1.500(4) . ?
C33 C35 1.517(4) . ?
C33 C34 1.532(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.437(4) . ?
C37 C40 1.500(4) . ?
C37 C39 1.533(4) . ?
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 . ?
