#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:15:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178775 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/29/4102984.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_4102984
loop_
_publ_author_name
'Philip P. Fontaine'
'Brendan L. Yonke'
'Peter Y. Zavalij'
'Lawrence R. Sita'
_publ_section_title
;
 Dinitrogen Complexation and Extent of N\\tbN Activation within the Group
 6 "End-On-Bridged" Dinuclear Complexes,
 {(η5-C5Me5)M[N(i-Pr)C(Me)N(i-Pr)]}2(μ-η1:η1-N2) (M = Mo and W)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12273
_journal_page_last               12285
_journal_paper_doi               10.1021/ja100469f
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C36 H66 Mo2 N6'
_chemical_formula_sum            'C36 H66 Mo2 N6'
_chemical_formula_weight         774.83
_chemical_name_common            cmpd4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6215(5)
_cell_length_b                   15.9429(8)
_cell_length_c                   13.0610(6)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.4
_cell_volume                     1939.66(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      306,606,606,606
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0425059
_diffrn_orient_matrix_UB_12      0.0068385
_diffrn_orient_matrix_UB_13      -0.0776497
_diffrn_orient_matrix_UB_21      0.0440517
_diffrn_orient_matrix_UB_22      -0.0543945
_diffrn_orient_matrix_UB_23      -0.0134555
_diffrn_orient_matrix_UB_31      -0.0881896
_diffrn_orient_matrix_UB_32      -0.0304756
_diffrn_orient_matrix_UB_33      0.0066003
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17542
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.53
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_id                cmpd_4
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0258
_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)+(0.01P)²+2.33P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                3870
_reflns_number_total             4450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100469f_si_007.cif
_cod_data_source_block           cmpd_11
_cod_database_code               4102984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.599999(17) 0.107828(10) 0.401481(13) 0.02780(5) Uani 1 1 d U
H1 H 0.614(3) 0.1637(17) 0.515(2) 0.062(8) Uiso 1 1 d .
N1 N 0.51323(16) 0.02825(10) 0.47433(12) 0.0285(3) Uani 1 1 d U
N11 N 0.45116(19) 0.20343(11) 0.33314(13) 0.0348(4) Uani 1 1 d .
N12 N 0.42939(18) 0.08032(11) 0.25518(13) 0.0339(4) Uani 1 1 d .
C10 C 0.3623(2) 0.15021(14) 0.26850(16) 0.0348(4) Uani 1 1 d .
C11 C 0.2037(2) 0.16597(17) 0.2247(2) 0.0480(6) Uani 1 1 d .
H11A H 0.1673 0.1297 0.1643 0.079(10) Uiso 1 1 calc R
H11B H 0.1885 0.2241 0.2029 0.083(10) Uiso 1 1 calc R
H11C H 0.1533 0.1542 0.2788 0.086(11) Uiso 1 1 calc R
C12 C 0.4009(3) 0.28226(14) 0.36894(19) 0.0427(5) Uani 1 1 d .
H12 H 0.3244 0.3051 0.3102 0.041(6) Uiso 1 1 calc R
C13 C 0.3379(4) 0.26951(19) 0.4637(2) 0.0631(8) Uani 1 1 d .
H13A H 0.2547 0.2331 0.4440 0.077(11) Uiso 1 1 calc R
H13B H 0.3096 0.3233 0.4867 0.079(10) Uiso 1 1 calc R
H13C H 0.4094 0.2440 0.5210 0.060(8) Uiso 1 1 calc R
C14 C 0.5225(3) 0.34442(16) 0.3934(2) 0.0592(7) Uani 1 1 d .
H14A H 0.5999 0.3227 0.4497 0.065(8) Uiso 1 1 calc R
H14B H 0.4889 0.3971 0.4156 0.072(9) Uiso 1 1 calc R
H14C H 0.5573 0.3536 0.3307 0.066(9) Uiso 1 1 calc R
C15 C 0.3529(2) 0.00899(14) 0.19620(17) 0.0379(5) Uani 1 1 d .
H15 H 0.2553 0.0067 0.2080 0.041(6) Uiso 1 1 calc R
C16 C 0.4303(3) -0.07212(15) 0.2363(2) 0.0484(6) Uani 1 1 d .
H16A H 0.5279 -0.0697 0.2286 0.056(8) Uiso 1 1 calc R
H16B H 0.3804 -0.1189 0.1956 0.056(8) Uiso 1 1 calc R
H16C H 0.4320 -0.0796 0.3103 0.077(10) Uiso 1 1 calc R
C17 C 0.3394(3) 0.01975(18) 0.07798(19) 0.0545(7) Uani 1 1 d .
H17A H 0.2860 0.0705 0.0533 0.060(8) Uiso 1 1 calc R
H17B H 0.2893 -0.0281 0.0401 0.075(9) Uiso 1 1 calc R
H17C H 0.4344 0.0237 0.0654 0.075(10) Uiso 1 1 calc R
C20 C 0.8205(2) 0.07118(13) 0.49515(16) 0.0331(4) Uani 1 1 d .
C21 C 0.7898(2) 0.02066(13) 0.40219(17) 0.0333(4) Uani 1 1 d .
C22 C 0.7815(2) 0.07532(14) 0.31434(17) 0.0350(4) Uani 1 1 d .
C23 C 0.8073(2) 0.15822(13) 0.35198(18) 0.0357(5) Uani 1 1 d .
C24 C 0.8325(2) 0.15685(13) 0.46398(17) 0.0349(4) Uani 1 1 d .
C25 C 0.8501(3) 0.03761(19) 0.60616(19) 0.0504(6) Uani 1 1 d .
H25A H 0.7778 -0.0037 0.6105 0.073(9) Uiso 1 1 calc R
H25B H 0.8472 0.0833 0.6547 0.079(10) Uiso 1 1 calc R
H25C H 0.9442 0.0116 0.6248 0.088(11) Uiso 1 1 calc R
C26 C 0.7853(3) -0.07352(14) 0.4030(2) 0.0517(6) Uani 1 1 d .
H26A H 0.7730 -0.0944 0.3315 0.073(10) Uiso 1 1 calc R
H26B H 0.7055 -0.0920 0.4303 0.079(10) Uiso 1 1 calc R
H26C H 0.8744 -0.0950 0.4476 0.073(9) Uiso 1 1 calc R
C27 C 0.7586(3) 0.0508(2) 0.20042(19) 0.0556(7) Uani 1 1 d .
H27A H 0.8483 0.0560 0.1798 0.066(9) Uiso 1 1 calc R
H27B H 0.6872 0.0873 0.1567 0.077(10) Uiso 1 1 calc R
H27C H 0.7255 -0.0068 0.1911 0.088(11) Uiso 1 1 calc R
C28 C 0.8116(3) 0.23415(17) 0.2849(2) 0.0588(7) Uani 1 1 d .
H28A H 0.8095 0.2844 0.3263 0.097(12) Uiso 1 1 calc R
H28B H 0.7291 0.2337 0.2244 0.105(13) Uiso 1 1 calc R
H28C H 0.8991 0.2334 0.2607 0.104(13) Uiso 1 1 calc R
C29 C 0.8890(3) 0.22873(17) 0.5368(2) 0.0553(7) Uani 1 1 d .
H29A H 0.9918 0.2337 0.5455 0.070(9) Uiso 1 1 calc R
H29B H 0.8693 0.2187 0.6051 0.077(10) Uiso 1 1 calc R
H29C H 0.8424 0.2803 0.5069 0.065(9) 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'
N N 0.0061 0.0033 '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
N1 Mo1 N11 110.75(7) .
N1 Mo1 N12 88.64(7) .
N11 Mo1 N12 60.50(7) .
N1 Mo1 C20 91.56(7) .
N11 Mo1 C20 149.29(7) .
N12 Mo1 C20 143.97(7) .
N1 Mo1 C21 92.45(7) .
N11 Mo1 C21 152.52(7) .
N12 Mo1 C21 107.40(7) .
C20 Mo1 C21 36.58(8) .
N1 Mo1 C24 123.74(7) .
N11 Mo1 C24 113.27(7) .
N12 Mo1 C24 143.84(7) .
C20 Mo1 C24 36.71(7) .
C21 Mo1 C24 60.34(7) .
N1 Mo1 C22 124.33(7) .
N11 Mo1 C22 117.05(7) .
N12 Mo1 C22 91.05(7) .
C20 Mo1 C22 59.66(7) .
C21 Mo1 C22 35.60(7) .
C24 Mo1 C22 58.67(7) .
N1 Mo1 C23 149.64(7) .
N11 Mo1 C23 99.54(7) .
N12 Mo1 C23 108.68(7) .
C20 Mo1 C23 59.66(7) .
C21 Mo1 C23 59.06(7) .
C24 Mo1 C23 35.17(7) .
C22 Mo1 C23 34.51(7) .
N1 Mo1 H1 82.1(9) .
N11 Mo1 H1 83.5(9) .
N12 Mo1 H1 136.7(9) .
C20 Mo1 H1 78.8(9) .
C21 Mo1 H1 115.2(9) .
C24 Mo1 H1 70.1(9) .
C22 Mo1 H1 128.7(9) .
C23 Mo1 H1 99.8(9) .
N1 N1 Mo1 166.44(19) 3_656
C10 N11 C12 122.27(18) .
C10 N11 Mo1 93.83(13) .
C12 N11 Mo1 136.21(14) .
C10 N12 C15 121.79(18) .
C10 N12 Mo1 90.02(12) .
C15 N12 Mo1 140.26(14) .
N12 C10 N11 111.16(18) .
N12 C10 C11 124.8(2) .
N11 C10 C11 123.8(2) .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
N11 C12 C14 109.34(19) .
N11 C12 C13 112.06(19) .
C14 C12 C13 111.2(2) .
N11 C12 H12 108.0 .
C14 C12 H12 108.0 .
C13 C12 H12 108.0 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
N12 C15 C16 109.99(17) .
N12 C15 C17 110.44(18) .
C16 C15 C17 110.8(2) .
N12 C15 H15 108.5 .
C16 C15 H15 108.5 .
C17 C15 H15 108.5 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C21 C20 C24 108.05(18) .
C21 C20 C25 124.7(2) .
C24 C20 C25 127.0(2) .
C21 C20 Mo1 73.54(11) .
C24 C20 Mo1 74.34(12) .
C25 C20 Mo1 122.84(14) .
C20 C21 C22 107.33(18) .
C20 C21 C26 124.0(2) .
C22 C21 C26 128.3(2) .
C20 C21 Mo1 69.88(11) .
C22 C21 Mo1 75.08(11) .
C26 C21 Mo1 125.54(15) .
C23 C22 C21 108.81(18) .
C23 C22 C27 124.0(2) .
C21 C22 C27 127.1(2) .
C23 C22 Mo1 73.39(12) .
C21 C22 Mo1 69.31(11) .
C27 C22 Mo1 126.20(15) .
C22 C23 C24 108.30(18) .
C22 C23 C28 125.5(2) .
C24 C23 C28 126.2(2) .
C22 C23 Mo1 72.10(11) .
C24 C23 Mo1 69.78(11) .
C28 C23 Mo1 125.25(16) .
C23 C24 C20 107.51(18) .
C23 C24 C29 125.5(2) .
C20 C24 C29 126.0(2) .
C23 C24 Mo1 75.06(12) .
C20 C24 Mo1 68.95(11) .
C29 C24 Mo1 130.19(16) .
C20 C25 H25A 109.5 .
C20 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C20 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C21 C26 H26A 109.5 .
C21 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C21 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C22 C27 H27A 109.5 .
C22 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C22 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C23 C28 H28A 109.5 .
C23 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C23 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C24 C29 H29A 109.5 .
C24 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C24 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.8999(15) .
Mo1 N11 2.1285(16) .
Mo1 N12 2.2288(17) .
Mo1 C20 2.2451(19) .
Mo1 C21 2.2931(19) .
Mo1 C24 2.316(2) .
Mo1 C22 2.3685(19) .
Mo1 C23 2.385(2) .
Mo1 H1 1.70(3) .
N1 N1 1.188(3) 3_656
N11 C10 1.342(3) .
N11 C12 1.465(3) .
N12 C10 1.321(3) .
N12 C15 1.464(3) .
C10 C11 1.511(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 C14 1.506(4) .
C12 C13 1.522(3) .
C12 H12 0.9900 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 C16 1.518(3) .
C15 C17 1.527(3) .
C15 H15 0.9900 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C20 C21 1.425(3) .
C20 C24 1.438(3) .
C20 C25 1.504(3) .
C21 C22 1.427(3) .
C21 C26 1.502(3) .
C22 C23 1.410(3) .
C22 C27 1.500(3) .
C23 C24 1.422(3) .
C23 C28 1.501(3) .
C24 C29 1.502(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
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_4
N11 Mo1 N1 N1 -175.1(9) 3_656
N12 Mo1 N1 N1 127.3(9) 3_656
C20 Mo1 N1 N1 -16.7(9) 3_656
C21 Mo1 N1 N1 19.9(9) 3_656
C24 Mo1 N1 N1 -35.6(9) 3_656
C22 Mo1 N1 N1 36.9(9) 3_656
C23 Mo1 N1 N1 0.9(10) 3_656
N1 Mo1 N11 C10 -63.17(14) .
N12 Mo1 N11 C10 12.74(11) .
C20 Mo1 N11 C10 162.83(14) .
C21 Mo1 N11 C10 82.68(19) .
C24 Mo1 N11 C10 152.78(12) .
C22 Mo1 N11 C10 87.36(14) .
C23 Mo1 N11 C10 118.89(13) .
N1 Mo1 N11 C12 84.3(2) .
N12 Mo1 N11 C12 160.2(2) .
C20 Mo1 N11 C12 -49.7(3) .
C21 Mo1 N11 C12 -129.9(2) .
C24 Mo1 N11 C12 -59.8(2) .
C22 Mo1 N11 C12 -125.2(2) .
C23 Mo1 N11 C12 -93.6(2) .
N1 Mo1 N12 C10 101.95(13) .
N11 Mo1 N12 C10 -12.93(12) .
C20 Mo1 N12 C10 -167.27(13) .
C21 Mo1 N12 C10 -165.91(12) .
C24 Mo1 N12 C10 -102.65(15) .
C22 Mo1 N12 C10 -133.74(13) .
C23 Mo1 N12 C10 -103.48(13) .
N1 Mo1 N12 C15 -43.6(2) .
N11 Mo1 N12 C15 -158.5(2) .
C20 Mo1 N12 C15 47.2(3) .
C21 Mo1 N12 C15 48.5(2) .
C24 Mo1 N12 C15 111.8(2) .
C22 Mo1 N12 C15 80.7(2) .
C23 Mo1 N12 C15 111.0(2) .
C15 N12 C10 N11 174.15(18) .
Mo1 N12 C10 N11 19.33(17) .
C15 N12 C10 C11 -1.0(3) .
Mo1 N12 C10 C11 -155.83(19) .
C12 N11 C10 N12 -174.21(18) .
Mo1 N11 C10 N12 -20.33(17) .
C12 N11 C10 C11 1.0(3) .
Mo1 N11 C10 C11 154.89(19) .
C10 N11 C12 C14 -153.1(2) .
Mo1 N11 C12 C14 66.3(3) .
C10 N11 C12 C13 83.1(3) .
Mo1 N11 C12 C13 -57.5(3) .
C10 N12 C15 C16 -152.2(2) .
Mo1 N12 C15 C16 -13.9(3) .
C10 N12 C15 C17 85.2(3) .
Mo1 N12 C15 C17 -136.5(2) .
N1 Mo1 C20 C21 92.01(12) .
N11 Mo1 C20 C21 -130.29(15) .
N12 Mo1 C20 C21 2.18(18) .
C24 Mo1 C20 C21 -114.72(17) .
C22 Mo1 C20 C21 -37.61(11) .
C23 Mo1 C20 C21 -77.82(13) .
N1 Mo1 C20 C24 -153.27(12) .
N11 Mo1 C20 C24 -15.6(2) .
N12 Mo1 C20 C24 116.90(14) .
C21 Mo1 C20 C24 114.72(17) .
C22 Mo1 C20 C24 77.11(13) .
C23 Mo1 C20 C24 36.90(12) .
N1 Mo1 C20 C25 -29.0(2) .
N11 Mo1 C20 C25 108.7(2) .
N12 Mo1 C20 C25 -118.9(2) .
C21 Mo1 C20 C25 -121.0(2) .
C24 Mo1 C20 C25 124.2(3) .
C22 Mo1 C20 C25 -158.6(2) .
C23 Mo1 C20 C25 161.1(2) .
C24 C20 C21 C22 -0.6(2) .
C25 C20 C21 C22 -174.77(19) .
Mo1 C20 C21 C22 66.33(14) .
C24 C20 C21 C26 173.12(19) .
C25 C20 C21 C26 -1.1(3) .
Mo1 C20 C21 C26 -120.0(2) .
C24 C20 C21 Mo1 -66.91(14) .
C25 C20 C21 Mo1 118.9(2) .
N1 Mo1 C21 C20 -89.32(12) .
N11 Mo1 C21 C20 122.39(16) .
N12 Mo1 C21 C20 -178.66(11) .
C24 Mo1 C21 C20 38.67(12) .
C22 Mo1 C21 C20 115.21(17) .
C23 Mo1 C21 C20 79.60(13) .
N1 Mo1 C21 C22 155.47(12) .
N11 Mo1 C21 C22 7.2(2) .
N12 Mo1 C21 C22 66.13(13) .
C20 Mo1 C21 C22 -115.21(17) .
C24 Mo1 C21 C22 -76.54(13) .
C23 Mo1 C21 C22 -35.61(12) .
N1 Mo1 C21 C26 28.7(2) .
N11 Mo1 C21 C26 -119.5(2) .
N12 Mo1 C21 C26 -60.6(2) .
C20 Mo1 C21 C26 118.1(3) .
C24 Mo1 C21 C26 156.7(2) .
C22 Mo1 C21 C26 -126.7(3) .
C23 Mo1 C21 C26 -162.3(2) .
C20 C21 C22 C23 0.3(2) .
C26 C21 C22 C23 -173.1(2) .
Mo1 C21 C22 C23 63.16(14) .
C20 C21 C22 C27 176.7(2) .
C26 C21 C22 C27 3.4(4) .
Mo1 C21 C22 C27 -120.4(2) .
C20 C21 C22 Mo1 -62.87(13) .
C26 C21 C22 Mo1 123.8(2) .
N1 Mo1 C22 C23 -148.33(12) .
N11 Mo1 C22 C23 65.53(14) .
N12 Mo1 C22 C23 122.60(13) .
C20 Mo1 C22 C23 -79.52(13) .
C21 Mo1 C22 C23 -118.19(18) .
C24 Mo1 C22 C23 -36.51(12) .
N1 Mo1 C22 C21 -30.14(15) .
N11 Mo1 C22 C21 -176.29(11) .
N12 Mo1 C22 C21 -119.22(12) .
C20 Mo1 C22 C21 38.66(12) .
C24 Mo1 C22 C21 81.68(13) .
C23 Mo1 C22 C21 118.19(18) .
N1 Mo1 C22 C27 91.3(2) .
N11 Mo1 C22 C27 -54.8(2) .
N12 Mo1 C22 C27 2.3(2) .
C20 Mo1 C22 C27 160.2(2) .
C21 Mo1 C22 C27 121.5(3) .
C24 Mo1 C22 C27 -156.8(2) .
C23 Mo1 C22 C27 -120.3(3) .
C21 C22 C23 C24 0.1(2) .
C27 C22 C23 C24 -176.5(2) .
Mo1 C22 C23 C24 60.70(14) .
C21 C22 C23 C28 178.4(2) .
C27 C22 C23 C28 1.9(3) .
Mo1 C22 C23 C28 -121.0(2) .
C21 C22 C23 Mo1 -60.59(14) .
C27 C22 C23 Mo1 122.8(2) .
N1 Mo1 C23 C22 59.1(2) .
N11 Mo1 C23 C22 -124.72(13) .
N12 Mo1 C23 C22 -62.77(13) .
C20 Mo1 C23 C22 79.53(13) .
C21 Mo1 C23 C22 36.75(12) .
C24 Mo1 C23 C22 118.08(18) .
N1 Mo1 C23 C24 -59.0(2) .
N11 Mo1 C23 C24 117.20(12) .
N12 Mo1 C23 C24 179.15(12) .
C20 Mo1 C23 C24 -38.55(12) .
C21 Mo1 C23 C24 -81.33(13) .
C22 Mo1 C23 C24 -118.08(18) .
N1 Mo1 C23 C28 -179.7(2) .
N11 Mo1 C23 C28 -3.5(2) .
N12 Mo1 C23 C28 58.5(2) .
C20 Mo1 C23 C28 -159.2(2) .
C21 Mo1 C23 C28 158.0(2) .
C24 Mo1 C23 C28 -120.7(3) .
C22 Mo1 C23 C28 121.2(3) .
C22 C23 C24 C20 -0.5(2) .
C28 C23 C24 C20 -178.8(2) .
Mo1 C23 C24 C20 61.70(13) .
C22 C23 C24 C29 168.8(2) .
C28 C23 C24 C29 -9.6(4) .
Mo1 C23 C24 C29 -129.1(2) .
C22 C23 C24 Mo1 -62.17(14) .
C28 C23 C24 Mo1 119.5(2) .
C21 C20 C24 C23 0.7(2) .
C25 C20 C24 C23 174.67(19) .
Mo1 C20 C24 C23 -65.72(14) .
C21 C20 C24 C29 -168.5(2) .
C25 C20 C24 C29 5.5(3) .
Mo1 C20 C24 C29 125.1(2) .
C21 C20 C24 Mo1 66.37(13) .
C25 C20 C24 Mo1 -119.6(2) .
N1 Mo1 C24 C23 148.61(12) .
N11 Mo1 C24 C23 -72.71(13) .
N12 Mo1 C24 C23 -1.36(19) .
C20 Mo1 C24 C23 115.87(17) .
C21 Mo1 C24 C23 77.34(13) .
C22 Mo1 C24 C23 35.82(12) .
N1 Mo1 C24 C20 32.73(15) .
N11 Mo1 C24 C20 171.42(11) .
N12 Mo1 C24 C20 -117.23(14) .
C21 Mo1 C24 C20 -38.53(12) .
C22 Mo1 C24 C20 -80.05(13) .
C23 Mo1 C24 C20 -115.87(17) .
N1 Mo1 C24 C29 -87.2(2) .
N11 Mo1 C24 C29 51.5(2) .
N12 Mo1 C24 C29 122.8(2) .
C20 Mo1 C24 C29 -119.9(3) .
C21 Mo1 C24 C29 -158.4(3) .
C22 Mo1 C24 C29 160.0(3) .
C23 Mo1 C24 C29 124.2(3) .
