#------------------------------------------------------------------------------
#$Date: 2020-12-06 09:46:40 +0100 (dom 06 de dic de 2020) $
#$Revision: 259595 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/16/7241695.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_7241695
loop_
_publ_author_name
'Nasibipour, Mina'
'Safaei, Elham'
'Wojtczak, Andrzej'
'Jagličić, Zvonko'
'Galindo, Agustín'
'Masoumpour, Marzieh Sadat'
_publ_section_title
;
 A biradical oxo-molybdenum complex containing semiquinone and
 o-aminophenol benzoxazole-based ligands
;
_journal_issue                   67
_journal_name_full               'RSC Advances'
_journal_page_first              40853
_journal_page_last               40866
_journal_paper_doi               10.1039/D0RA06351G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C49 H66 Mo N3 O4'
_chemical_formula_sum            'C49 H66 Mo N3 O4'
_chemical_formula_weight         856.98
_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   difmap
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-13 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.269(6)
_cell_angle_beta                 104.683(5)
_cell_angle_gamma                96.637(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6437(4)
_cell_length_b                   14.3165(10)
_cell_length_c                   16.2402(11)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      2.3490
_cell_volume                     2353.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.167
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0887
_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)+(0.1163P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6303
_reflns_number_total             10489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra06351g2.cif
_cod_data_source_block           e1432a_a
_cod_database_code               7241695
_shelx_shelxl_version_number     2017/1
_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_min   0.847
_shelx_estimated_absorpt_t_max   0.948
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
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
Mo1 Mo 0.54309(4) 0.89186(4) 0.76852(3) 0.0471(2) Uani 1 1 d . . . . .
O4 O 0.5475(4) 1.0089(3) 0.7630(3) 0.0586(10) Uani 1 1 d . . . . .
O1 O 0.5040(4) 0.8677(3) 0.8763(2) 0.0549(10) Uani 1 1 d . . . . .
C1 C 0.5873(6) 0.8191(4) 0.9246(3) 0.0493(14) Uani 1 1 d . . . . .
C2 C 0.5581(6) 0.7716(5) 0.9902(3) 0.0565(16) Uani 1 1 d . . . . .
C3 C 0.6513(6) 0.7207(5) 1.0322(4) 0.0657(18) Uani 1 1 d . . . . .
H3A H 0.633999 0.689285 1.076273 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7719(6) 0.7142(5) 1.0114(4) 0.0662(18) Uani 1 1 d . . . . .
C5 C 0.7989(6) 0.7624(5) 0.9469(4) 0.0566(15) Uani 1 1 d . . . . .
H5A H 0.876939 0.758483 0.931781 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7092(5) 0.8166(4) 0.9047(3) 0.0493(14) Uani 1 1 d . . . . .
N1 N 0.7221(4) 0.8703(3) 0.8397(3) 0.0452(11) Uani 1 1 d . . . . .
C7 C 0.8451(5) 0.9101(4) 0.8318(3) 0.0496(14) Uani 1 1 d . . . . .
C8 C 0.9575(6) 0.9301(5) 0.9042(4) 0.0630(17) Uani 1 1 d . . . . .
H8A H 0.949146 0.917748 0.957757 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0776(6) 0.9672(5) 0.8962(4) 0.0673(19) Uani 1 1 d . . . . .
H9A H 1.149419 0.979061 0.944405 0.081 Uiso 1 1 calc R U . . .
C10 C 1.0942(6) 0.9871(5) 0.8188(4) 0.0672(18) Uani 1 1 d . . . . .
H10A H 1.176833 1.011253 0.814366 0.081 Uiso 1 1 calc R U . . .
C11 C 0.9881(6) 0.9712(5) 0.7480(4) 0.0607(17) Uani 1 1 d . . . . .
H11A H 0.999188 0.985863 0.695653 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8622(5) 0.9331(4) 0.7528(3) 0.0445(12) Uani 1 1 d . . . . .
C13 C 0.7578(5) 0.9072(4) 0.6733(3) 0.0443(12) Uani 1 1 d . . . . .
N2 N 0.6332(4) 0.8794(3) 0.6642(3) 0.0440(10) Uani 1 1 d . . . . .
C14 C 0.5756(5) 0.8551(4) 0.5753(3) 0.0457(13) Uani 1 1 d . . . . .
C15 C 0.4482(5) 0.8208(4) 0.5297(4) 0.0497(14) Uani 1 1 d . . . . .
H15A H 0.382634 0.809168 0.557384 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4211(5) 0.8042(4) 0.4414(4) 0.0478(13) Uani 1 1 d . . . . .
C17 C 0.5234(6) 0.8255(4) 0.4015(4) 0.0494(13) Uani 1 1 d . . . . .
H17A H 0.502079 0.815949 0.341725 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6531(5) 0.8596(4) 0.4460(3) 0.0460(13) Uani 1 1 d . . . . .
C19 C 0.6743(5) 0.8726(4) 0.5343(3) 0.0453(13) Uani 1 1 d . . . . .
O2 O 0.7908(3) 0.9057(3) 0.5982(2) 0.0469(9) Uani 1 1 d . . . . .
C20 C 0.4255(6) 0.7756(5) 1.0124(4) 0.0633(17) Uani 1 1 d . . . . .
C21 C 0.3146(7) 0.7262(7) 0.9364(4) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.303905 0.764518 0.890815 0.104 Uiso 1 1 calc R U . . .
H21B H 0.234677 0.717167 0.953578 0.104 Uiso 1 1 calc R U . . .
H21C H 0.334982 0.665586 0.916545 0.104 Uiso 1 1 calc R U . . .
C22 C 0.4179(7) 0.7236(8) 1.0890(5) 0.108(3) Uani 1 1 d . . . . .
H22A H 0.331521 0.721474 1.097191 0.129 Uiso 1 1 calc R U . . .
H22B H 0.481445 0.756642 1.139859 0.129 Uiso 1 1 calc R U . . .
H22C H 0.436138 0.659981 1.077820 0.129 Uiso 1 1 calc R U . . .
C23 C 0.4098(8) 0.8777(7) 1.0358(5) 0.097(3) Uani 1 1 d . . . . .
H23A H 0.403900 0.909991 0.986481 0.117 Uiso 1 1 calc R U . . .
H23B H 0.484331 0.908232 1.081479 0.117 Uiso 1 1 calc R U . . .
H23C H 0.331281 0.879718 1.054321 0.117 Uiso 1 1 calc R U . . .
C24 C 0.8667(8) 0.6539(7) 1.0603(4) 0.085(2) Uani 1 1 d D . . . .
C25 C 0.7969(18) 0.5533(9) 1.0517(15) 0.111(6) Uani 0.6 1 d D U P A 1
H25A H 0.852491 0.517691 1.088318 0.133 Uiso 0.6 1 calc R U P A 1
H25B H 0.777298 0.523675 0.993075 0.133 Uiso 0.6 1 calc R U P A 1
H25C H 0.716696 0.554972 1.068336 0.133 Uiso 0.6 1 calc R U P A 1
C26 C 0.896(2) 0.6934(12) 1.1551(6) 0.091(5) Uani 0.6 1 d D U P A 1
H26A H 0.946774 0.652753 1.188998 0.109 Uiso 0.6 1 calc R U P A 1
H26B H 0.815639 0.696347 1.170595 0.109 Uiso 0.6 1 calc R U P A 1
H26C H 0.945819 0.756032 1.165450 0.109 Uiso 0.6 1 calc R U P A 1
C27 C 0.9926(15) 0.6517(15) 1.0329(16) 0.109(6) Uani 0.6 1 d D U P A 1
H27A H 1.048164 0.614975 1.068280 0.131 Uiso 0.6 1 calc R U P A 1
H27B H 1.037282 0.715321 1.039282 0.131 Uiso 0.6 1 calc R U P A 1
H27C H 0.971894 0.623293 0.973816 0.131 Uiso 0.6 1 calc R U P A 1
C25B C 0.846(5) 0.5574(17) 1.006(2) 0.20(2) Uani 0.4 1 d D U P A 2
H25D H 0.901260 0.517068 1.037506 0.245 Uiso 0.4 1 calc R U P A 2
H25E H 0.869149 0.564585 0.953575 0.245 Uiso 0.4 1 calc R U P A 2
H25F H 0.756053 0.529258 0.993676 0.245 Uiso 0.4 1 calc R U P A 2
C26B C 0.862(5) 0.643(2) 1.1511(12) 0.145(17) Uani 0.4 1 d D U P A 2
H26D H 0.919367 0.599141 1.173170 0.174 Uiso 0.4 1 calc R U P A 2
H26E H 0.773519 0.618741 1.150854 0.174 Uiso 0.4 1 calc R U P A 2
H26F H 0.888963 0.703385 1.186978 0.174 Uiso 0.4 1 calc R U P A 2
C27B C 1.0007(17) 0.712(2) 1.072(3) 0.21(2) Uani 0.4 1 d D U P A 2
H27D H 1.068458 0.676778 1.096466 0.257 Uiso 0.4 1 calc R U P A 2
H27E H 1.008602 0.770715 1.108665 0.257 Uiso 0.4 1 calc R U P A 2
H27F H 1.009518 0.725611 1.016447 0.257 Uiso 0.4 1 calc R U P A 2
C28 C 0.2837(5) 0.7669(5) 0.3835(4) 0.0533(14) Uani 1 1 d . . . . .
C29 C 0.1892(6) 0.7316(5) 0.4355(4) 0.0710(19) Uani 1 1 d . . . . .
H29A H 0.223199 0.682267 0.466162 0.085 Uiso 1 1 calc R U . . .
H29B H 0.104403 0.707004 0.396949 0.085 Uiso 1 1 calc R U . . .
H29C H 0.181172 0.783434 0.475670 0.085 Uiso 1 1 calc R U . . .
C30 C 0.2872(7) 0.6849(5) 0.3153(5) 0.078(2) Uani 1 1 d . . . . .
H30A H 0.350854 0.704360 0.285529 0.093 Uiso 1 1 calc R U . . .
H30B H 0.202140 0.668091 0.274985 0.093 Uiso 1 1 calc R U . . .
H30C H 0.310922 0.630969 0.342728 0.093 Uiso 1 1 calc R U . . .
C31 C 0.2278(7) 0.8485(5) 0.3391(5) 0.078(2) Uani 1 1 d . . . . .
H31A H 0.280279 0.868748 0.302396 0.093 Uiso 1 1 calc R U . . .
H31B H 0.229216 0.900727 0.381930 0.093 Uiso 1 1 calc R U . . .
H31C H 0.139040 0.826847 0.305420 0.093 Uiso 1 1 calc R U . . .
C32 C 0.7639(5) 0.8829(5) 0.4033(3) 0.0506(14) Uani 1 1 d . . . . .
C33 C 0.8760(6) 0.8288(5) 0.4357(4) 0.0669(18) Uani 1 1 d . . . . .
H33A H 0.912171 0.847740 0.496548 0.080 Uiso 1 1 calc R U . . .
H33B H 0.942862 0.842340 0.406841 0.080 Uiso 1 1 calc R U . . .
H33C H 0.844157 0.761847 0.424436 0.080 Uiso 1 1 calc R U . . .
C34 C 0.7148(6) 0.8576(5) 0.3053(4) 0.0662(18) Uani 1 1 d . . . . .
H34A H 0.681157 0.790999 0.290526 0.079 Uiso 1 1 calc R U . . .
H34B H 0.786066 0.872042 0.280279 0.079 Uiso 1 1 calc R U . . .
H34C H 0.646266 0.893788 0.283566 0.079 Uiso 1 1 calc R U . . .
C35 C 0.8110(7) 0.9915(5) 0.4260(4) 0.0690(19) Uani 1 1 d . . . . .
H35A H 0.845044 1.007936 0.487208 0.083 Uiso 1 1 calc R U . . .
H35B H 0.738450 1.024873 0.406077 0.083 Uiso 1 1 calc R U . . .
H35C H 0.878702 1.008958 0.398730 0.083 Uiso 1 1 calc R U . . .
O3 O 0.5028(3) 0.7450(3) 0.7298(2) 0.0480(9) Uani 1 1 d . . . . .
N3 N 0.3504(4) 0.8656(3) 0.7156(2) 0.0333(9) Uani 1 1 d . . . . .
H1N4 H 0.312722 0.901195 0.747909 0.040 Uiso 1 1 calc R U . . .
H2N4 H 0.334538 0.885401 0.664374 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3779(5) 0.7082(4) 0.7092(3) 0.0441(12) Uani 1 1 d . . . . .
C37 C 0.3275(6) 0.6118(4) 0.6937(4) 0.0525(14) Uani 1 1 d . . . . .
C38 C 0.1928(6) 0.5886(4) 0.6797(4) 0.0546(15) Uani 1 1 d . . . . .
H38A H 0.157506 0.524551 0.670144 0.066 Uiso 1 1 calc R U . . .
C39 C 0.1065(5) 0.6558(4) 0.6790(4) 0.0508(14) Uani 1 1 d . . . . .
C40 C 0.1557(5) 0.7502(5) 0.6893(3) 0.0542(15) Uani 1 1 d . . . . .
H40A H 0.099633 0.795718 0.686273 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2914(5) 0.7777(5) 0.7047(3) 0.0490(14) Uani 1 1 d . . . . .
C42 C 0.4184(7) 0.5355(5) 0.6919(5) 0.0638(17) Uani 1 1 d . . . . .
C43 C 0.4912(8) 0.5495(6) 0.6232(6) 0.094(3) Uani 1 1 d . . . . .
H43A H 0.552820 0.505310 0.625184 0.113 Uiso 1 1 calc R U . . .
H43B H 0.537221 0.613217 0.633865 0.113 Uiso 1 1 calc R U . . .
H43C H 0.429200 0.538770 0.567479 0.113 Uiso 1 1 calc R U . . .
C44 C 0.3444(8) 0.4352(5) 0.6719(6) 0.100(3) Uani 1 1 d . . . . .
H44A H 0.303740 0.423062 0.716860 0.120 Uiso 1 1 calc R U . . .
H44B H 0.404461 0.390875 0.667977 0.120 Uiso 1 1 calc R U . . .
H44C H 0.278104 0.428195 0.618165 0.120 Uiso 1 1 calc R U . . .
C45 C 0.5171(8) 0.5463(6) 0.7799(6) 0.096(3) Uani 1 1 d . . . . .
H45A H 0.470996 0.542009 0.823399 0.116 Uiso 1 1 calc R U . . .
H45B H 0.571816 0.606916 0.790890 0.116 Uiso 1 1 calc R U . . .
H45C H 0.570684 0.496640 0.780870 0.116 Uiso 1 1 calc R U . . .
C46 C -0.0409(6) 0.6213(4) 0.6685(4) 0.0675(18) Uani 1 1 d D . . . .
C47 C -0.0532(13) 0.5589(11) 0.7371(10) 0.095(5) Uani 0.65 1 d D U P B 1
H47A H -0.144236 0.536182 0.730177 0.115 Uiso 0.65 1 calc R U P B 1
H47B H -0.016141 0.595373 0.793040 0.115 Uiso 0.65 1 calc R U P B 1
H47C H -0.007016 0.505889 0.731161 0.115 Uiso 0.65 1 calc R U P B 1
C48 C -0.1182(13) 0.7023(9) 0.6762(11) 0.087(5) Uani 0.65 1 d D U P B 1
H48A H -0.206990 0.677388 0.673794 0.104 Uiso 0.65 1 calc R U P B 1
H48B H -0.118106 0.738347 0.629727 0.104 Uiso 0.65 1 calc R U P B 1
H48C H -0.078763 0.742710 0.730009 0.104 Uiso 0.65 1 calc R U P B 1
C49 C -0.101(2) 0.5633(12) 0.5797(8) 0.108(7) Uani 0.65 1 d D U P B 1
H49A H -0.187762 0.533212 0.576237 0.130 Uiso 0.65 1 calc R U P B 1
H49B H -0.047398 0.515727 0.570340 0.130 Uiso 0.65 1 calc R U P B 1
H49C H -0.105029 0.604590 0.536582 0.130 Uiso 0.65 1 calc R U P B 1
C47B C -0.086(3) 0.5218(15) 0.620(3) 0.145(17) Uani 0.35 1 d D U P B 2
H47D H -0.175869 0.501800 0.618839 0.174 Uiso 0.35 1 calc R U P B 2
H47E H -0.031880 0.479025 0.647168 0.174 Uiso 0.35 1 calc R U P B 2
H47F H -0.079932 0.521480 0.561613 0.174 Uiso 0.35 1 calc R U P B 2
C48B C -0.063(3) 0.641(4) 0.7571(12) 0.157(15) Uani 0.35 1 d D U P B 2
H48D H -0.134547 0.676770 0.754042 0.188 Uiso 0.35 1 calc R U P B 2
H48E H 0.014894 0.675794 0.796573 0.188 Uiso 0.35 1 calc R U P B 2
H48F H -0.084839 0.581365 0.776585 0.188 Uiso 0.35 1 calc R U P B 2
C49B C -0.123(2) 0.6839(18) 0.6147(19) 0.092(10) Uani 0.35 1 d D U P B 2
H49D H -0.213275 0.667774 0.613873 0.111 Uiso 0.35 1 calc R U P B 2
H49E H -0.114307 0.674326 0.557082 0.111 Uiso 0.35 1 calc R U P B 2
H49F H -0.092806 0.749304 0.639163 0.111 Uiso 0.35 1 calc R U P B 2
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'
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
O4 Mo1 O1 108.18(18) . . ?
O4 Mo1 N3 92.28(19) . . ?
O1 Mo1 N3 86.50(16) . . ?
O4 Mo1 N1 108.4(2) . . ?
O1 Mo1 N1 78.77(16) . . ?
N3 Mo1 N1 157.50(18) . . ?
O4 Mo1 O3 159.76(18) . . ?
O1 Mo1 O3 87.33(16) . . ?
N3 Mo1 O3 75.35(15) . . ?
N1 Mo1 O3 86.96(17) . . ?
O4 Mo1 N2 89.04(18) . . ?
O1 Mo1 N2 158.34(17) . . ?
N3 Mo1 N2 106.35(15) . . ?
N1 Mo1 N2 83.43(16) . . ?
O3 Mo1 N2 79.46(16) . . ?
C1 O1 Mo1 114.8(3) . . ?
O1 C1 C2 123.5(5) . . ?
O1 C1 C6 115.7(5) . . ?
C2 C1 C6 120.8(5) . . ?
C3 C2 C1 117.2(5) . . ?
C3 C2 C20 122.2(6) . . ?
C1 C2 C20 120.5(6) . . ?
C2 C3 C4 123.1(6) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C24 122.5(6) . . ?
C3 C4 C24 118.9(6) . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 N1 127.3(5) . . ?
C5 C6 C1 120.2(5) . . ?
N1 C6 C1 112.5(5) . . ?
C6 N1 C7 122.5(5) . . ?
C6 N1 Mo1 111.0(3) . . ?
C7 N1 Mo1 126.2(4) . . ?
N1 C7 C12 121.8(5) . . ?
N1 C7 C8 121.1(5) . . ?
C12 C7 C8 117.1(5) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 121.5(6) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C7 C12 C11 119.5(5) . . ?
C7 C12 C13 121.7(5) . . ?
C11 C12 C13 118.3(5) . . ?
N2 C13 O2 113.9(4) . . ?
N2 C13 C12 127.9(5) . . ?
O2 C13 C12 118.1(4) . . ?
C13 N2 C14 106.0(4) . . ?
C13 N2 Mo1 123.4(3) . . ?
C14 N2 Mo1 130.0(3) . . ?
C15 C14 C19 121.5(5) . . ?
C15 C14 N2 131.0(5) . . ?
C19 C14 N2 107.5(5) . . ?
C14 C15 C16 117.5(5) . . ?
C14 C15 H15A 121.2 . . ?
C16 C15 H15A 121.2 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 C28 122.6(5) . . ?
C17 C16 C28 117.9(5) . . ?
C18 C17 C16 124.3(5) . . ?
C18 C17 H17A 117.8 . . ?
C16 C17 H17A 117.8 . . ?
C19 C18 C17 113.3(5) . . ?
C19 C18 C32 122.1(5) . . ?
C17 C18 C32 124.5(5) . . ?
C18 C19 C14 123.8(5) . . ?
C18 C19 O2 129.0(5) . . ?
C14 C19 O2 107.2(5) . . ?
C13 O2 C19 105.4(4) . . ?
C23 C20 C21 111.4(7) . . ?
C23 C20 C22 107.9(7) . . ?
C21 C20 C22 107.0(6) . . ?
C23 C20 C2 109.7(6) . . ?
C21 C20 C2 109.3(5) . . ?
C22 C20 C2 111.5(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26B C24 C25B 110(2) . . ?
C25 C24 C27 109.6(12) . . ?
C25 C24 C26 105.4(12) . . ?
C27 C24 C26 110.8(14) . . ?
C26B C24 C27B 104(2) . . ?
C25B C24 C27B 114(3) . . ?
C26B C24 C4 117.2(15) . . ?
C25B C24 C4 108.1(16) . . ?
C25 C24 C4 109.4(10) . . ?
C27 C24 C4 114.6(9) . . ?
C26 C24 C4 106.5(9) . . ?
C27B C24 C4 102.9(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24 C26B H26D 109.5 . . ?
C24 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24 C27B H27D 109.5 . . ?
C24 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C16 C28 C30 110.8(5) . . ?
C16 C28 C31 108.8(5) . . ?
C30 C28 C31 109.7(6) . . ?
C16 C28 C29 111.7(5) . . ?
C30 C28 C29 108.6(6) . . ?
C31 C28 C29 107.2(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 108.7(5) . . ?
C33 C32 C18 110.6(5) . . ?
C34 C32 C18 111.1(5) . . ?
C33 C32 C35 110.5(5) . . ?
C34 C32 C35 108.7(5) . . ?
C18 C32 C35 107.3(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O3 Mo1 115.3(3) . . ?
C41 N3 Mo1 118.3(3) . . ?
C41 N3 H1N4 107.7 . . ?
Mo1 N3 H1N4 107.7 . . ?
C41 N3 H2N4 107.7 . . ?
Mo1 N3 H2N4 107.7 . . ?
H1N4 N3 H2N4 107.1 . . ?
O3 C36 C37 126.2(5) . . ?
O3 C36 C41 113.6(5) . . ?
C37 C36 C41 120.2(5) . . ?
C38 C37 C36 116.7(5) . . ?
C38 C37 C42 122.3(6) . . ?
C36 C37 C42 121.0(5) . . ?
C37 C38 C39 124.0(6) . . ?
C37 C38 H38A 118.0 . . ?
C39 C38 H38A 118.0 . . ?
C40 C39 C38 118.9(5) . . ?
C40 C39 C46 121.9(5) . . ?
C38 C39 C46 119.2(5) . . ?
C39 C40 C41 119.4(5) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
N3 C41 C40 125.3(5) . . ?
N3 C41 C36 114.2(5) . . ?
C40 C41 C36 120.6(6) . . ?
C44 C42 C45 108.3(7) . . ?
C44 C42 C43 108.0(6) . . ?
C45 C42 C43 109.6(6) . . ?
C44 C42 C37 112.8(6) . . ?
C45 C42 C37 108.6(6) . . ?
C43 C42 C37 109.5(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47B C46 C49B 105(2) . . ?
C47B C46 C48B 118(2) . . ?
C49B C46 C48B 105(2) . . ?
C48 C46 C47 109.0(9) . . ?
C48 C46 C49 107.6(11) . . ?
C47 C46 C49 109.3(11) . . ?
C48 C46 C39 112.7(7) . . ?
C47B C46 C39 112.7(14) . . ?
C49B C46 C39 109.2(11) . . ?
C48B C46 C39 106.7(12) . . ?
C47 C46 C39 109.1(7) . . ?
C49 C46 C39 109.1(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46 C49B H49D 109.5 . . ?
C46 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C46 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 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 O4 1.684(4) . ?
Mo1 O1 1.956(4) . ?
Mo1 N3 1.986(4) . ?
Mo1 N1 2.039(4) . ?
Mo1 O3 2.090(4) . ?
Mo1 N2 2.150(4) . ?
O1 C1 1.340(7) . ?
C1 C2 1.404(8) . ?
C1 C6 1.418(8) . ?
C2 C3 1.383(9) . ?
C2 C20 1.549(8) . ?
C3 C4 1.419(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(9) . ?
C4 C24 1.529(9) . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 N1 1.398(7) . ?
N1 C7 1.407(7) . ?
C7 C12 1.409(7) . ?
C7 C8 1.424(8) . ?
C8 C9 1.370(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.368(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.411(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.454(7) . ?
C13 N2 1.306(6) . ?
C13 O2 1.350(6) . ?
N2 C14 1.404(7) . ?
C14 C15 1.374(7) . ?
C14 C19 1.393(7) . ?
C15 C16 1.377(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.423(7) . ?
C16 C28 1.523(7) . ?
C17 C18 1.388(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.382(7) . ?
C18 C32 1.535(7) . ?
C19 O2 1.395(6) . ?
C20 C23 1.508(10) . ?
C20 C21 1.515(9) . ?
C20 C22 1.532(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26B 1.514(10) . ?
C24 C25B 1.516(10) . ?
C24 C25 1.517(9) . ?
C24 C27 1.518(9) . ?
C24 C26 1.519(9) . ?
C24 C27B 1.525(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28 C30 1.534(9) . ?
C28 C31 1.537(9) . ?
C28 C29 1.546(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.512(8) . ?
C32 C34 1.532(8) . ?
C32 C35 1.551(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O3 C36 1.316(6) . ?
N3 C41 1.312(7) . ?
N3 H1N4 0.8900 . ?
N3 H2N4 0.8900 . ?
C36 C37 1.393(8) . ?
C36 C41 1.427(7) . ?
C37 C38 1.387(8) . ?
C37 C42 1.543(8) . ?
C38 C39 1.404(8) . ?
C38 H38A 0.9300 . ?
C39 C40 1.367(8) . ?
C39 C46 1.550(8) . ?
C40 C41 1.403(7) . ?
C40 H40A 0.9300 . ?
C42 C44 1.514(10) . ?
C42 C45 1.525(10) . ?
C42 C43 1.528(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C48 1.510(8) . ?
C46 C47B 1.514(10) . ?
C46 C49B 1.515(10) . ?
C46 C48B 1.518(10) . ?
C46 C47 1.522(8) . ?
C46 C49 1.525(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
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
Mo1 O1 C1 C2 -161.4(5) . . . . ?
Mo1 O1 C1 C6 17.6(6) . . . . ?
O1 C1 C2 C3 177.1(6) . . . . ?
C6 C1 C2 C3 -1.8(9) . . . . ?
O1 C1 C2 C20 -1.8(9) . . . . ?
C6 C1 C2 C20 179.3(6) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C20 C2 C3 C4 178.3(7) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C2 C3 C4 C24 -178.5(7) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C24 C4 C5 C6 -179.7(7) . . . . ?
C4 C5 C6 N1 178.9(6) . . . . ?
C4 C5 C6 C1 -3.0(9) . . . . ?
O1 C1 C6 C5 -175.4(5) . . . . ?
C2 C1 C6 C5 3.6(9) . . . . ?
O1 C1 C6 N1 3.0(7) . . . . ?
C2 C1 C6 N1 -178.0(5) . . . . ?
C5 C6 N1 C7 -27.8(9) . . . . ?
C1 C6 N1 C7 154.0(5) . . . . ?
C5 C6 N1 Mo1 157.4(5) . . . . ?
C1 C6 N1 Mo1 -20.8(6) . . . . ?
C6 N1 C7 C12 156.5(6) . . . . ?
Mo1 N1 C7 C12 -29.6(8) . . . . ?
C6 N1 C7 C8 -24.5(9) . . . . ?
Mo1 N1 C7 C8 149.4(5) . . . . ?
N1 C7 C8 C9 178.8(6) . . . . ?
C12 C7 C8 C9 -2.1(10) . . . . ?
C7 C8 C9 C10 0.5(11) . . . . ?
C8 C9 C10 C11 1.1(11) . . . . ?
C9 C10 C11 C12 -1.1(11) . . . . ?
N1 C7 C12 C11 -178.8(6) . . . . ?
C8 C7 C12 C11 2.1(9) . . . . ?
N1 C7 C12 C13 -7.2(9) . . . . ?
C8 C7 C12 C13 173.7(6) . . . . ?
C10 C11 C12 C7 -0.6(10) . . . . ?
C10 C11 C12 C13 -172.5(6) . . . . ?
C7 C12 C13 N2 15.1(9) . . . . ?
C11 C12 C13 N2 -173.2(6) . . . . ?
C7 C12 C13 O2 -160.9(5) . . . . ?
C11 C12 C13 O2 10.9(8) . . . . ?
O2 C13 N2 C14 1.1(6) . . . . ?
C12 C13 N2 C14 -175.0(6) . . . . ?
O2 C13 N2 Mo1 -171.0(3) . . . . ?
C12 C13 N2 Mo1 12.9(8) . . . . ?
C13 N2 C14 C15 179.3(6) . . . . ?
Mo1 N2 C14 C15 -9.4(9) . . . . ?
C13 N2 C14 C19 -1.2(6) . . . . ?
Mo1 N2 C14 C19 170.1(4) . . . . ?
C19 C14 C15 C16 0.0(9) . . . . ?
N2 C14 C15 C16 179.5(6) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
C14 C15 C16 C28 -179.5(6) . . . . ?
C15 C16 C17 C18 2.4(9) . . . . ?
C28 C16 C17 C18 -179.8(5) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C16 C17 C18 C32 -179.8(5) . . . . ?
C17 C18 C19 C14 -1.0(8) . . . . ?
C32 C18 C19 C14 177.9(5) . . . . ?
C17 C18 C19 O2 -179.8(6) . . . . ?
C32 C18 C19 O2 -0.8(9) . . . . ?
C15 C14 C19 C18 1.6(9) . . . . ?
N2 C14 C19 C18 -178.0(5) . . . . ?
C15 C14 C19 O2 -179.5(5) . . . . ?
N2 C14 C19 O2 0.9(6) . . . . ?
N2 C13 O2 C19 -0.5(6) . . . . ?
C12 C13 O2 C19 176.0(5) . . . . ?
C18 C19 O2 C13 178.6(6) . . . . ?
C14 C19 O2 C13 -0.3(6) . . . . ?
C3 C2 C20 C23 123.7(7) . . . . ?
C1 C2 C20 C23 -57.4(8) . . . . ?
C3 C2 C20 C21 -113.9(7) . . . . ?
C1 C2 C20 C21 65.0(8) . . . . ?
C3 C2 C20 C22 4.2(10) . . . . ?
C1 C2 C20 C22 -176.9(6) . . . . ?
C5 C4 C24 C26B 152.5(19) . . . . ?
C3 C4 C24 C26B -28(2) . . . . ?
C5 C4 C24 C25B -82(2) . . . . ?
C3 C4 C24 C25B 98(2) . . . . ?
C5 C4 C24 C25 -123.3(11) . . . . ?
C3 C4 C24 C25 56.3(12) . . . . ?
C5 C4 C24 C27 0.3(15) . . . . ?
C3 C4 C24 C27 179.9(12) . . . . ?
C5 C4 C24 C26 123.2(11) . . . . ?
C3 C4 C24 C26 -57.1(12) . . . . ?
C5 C4 C24 C27B 39(2) . . . . ?
C3 C4 C24 C27B -142(2) . . . . ?
C15 C16 C28 C30 -132.9(6) . . . . ?
C17 C16 C28 C30 49.3(8) . . . . ?
C15 C16 C28 C31 106.4(7) . . . . ?
C17 C16 C28 C31 -71.3(7) . . . . ?
C15 C16 C28 C29 -11.7(8) . . . . ?
C17 C16 C28 C29 170.5(5) . . . . ?
C19 C18 C32 C33 56.6(7) . . . . ?
C17 C18 C32 C33 -124.5(6) . . . . ?
C19 C18 C32 C34 177.4(5) . . . . ?
C17 C18 C32 C34 -3.7(8) . . . . ?
C19 C18 C32 C35 -63.9(7) . . . . ?
C17 C18 C32 C35 115.0(6) . . . . ?
Mo1 O3 C36 C37 -170.1(4) . . . . ?
Mo1 O3 C36 C41 9.0(6) . . . . ?
O3 C36 C37 C38 174.9(5) . . . . ?
C41 C36 C37 C38 -4.1(8) . . . . ?
O3 C36 C37 C42 -5.4(9) . . . . ?
C41 C36 C37 C42 175.6(5) . . . . ?
C36 C37 C38 C39 1.1(9) . . . . ?
C42 C37 C38 C39 -178.6(6) . . . . ?
C37 C38 C39 C40 2.6(10) . . . . ?
C37 C38 C39 C46 -176.0(6) . . . . ?
C38 C39 C40 C41 -3.2(8) . . . . ?
C46 C39 C40 C41 175.4(5) . . . . ?
Mo1 N3 C41 C40 162.9(4) . . . . ?
Mo1 N3 C41 C36 -17.4(6) . . . . ?
C39 C40 C41 N3 179.9(5) . . . . ?
C39 C40 C41 C36 0.2(8) . . . . ?
O3 C36 C41 N3 4.7(7) . . . . ?
C37 C36 C41 N3 -176.2(5) . . . . ?
O3 C36 C41 C40 -175.5(5) . . . . ?
C37 C36 C41 C40 3.6(8) . . . . ?
C38 C37 C42 C44 1.0(9) . . . . ?
C36 C37 C42 C44 -178.6(6) . . . . ?
C38 C37 C42 C45 -119.0(7) . . . . ?
C36 C37 C42 C45 61.4(8) . . . . ?
C38 C37 C42 C43 121.4(7) . . . . ?
C36 C37 C42 C43 -58.3(8) . . . . ?
C40 C39 C46 C48 -3.2(11) . . . . ?
C38 C39 C46 C48 175.4(9) . . . . ?
C40 C39 C46 C47B 154(2) . . . . ?
C38 C39 C46 C47B -27(2) . . . . ?
C40 C39 C46 C49B 37.7(16) . . . . ?
C38 C39 C46 C49B -143.7(15) . . . . ?
C40 C39 C46 C48B -75(2) . . . . ?
C38 C39 C46 C48B 103(2) . . . . ?
C40 C39 C46 C47 -124.4(9) . . . . ?
C38 C39 C46 C47 54.2(10) . . . . ?
C40 C39 C46 C49 116.3(10) . . . . ?
C38 C39 C46 C49 -65.1(10) . . . . ?
