#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:29:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178784 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/38/4103822.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_4103822
loop_
_publ_author_name
'Thomas C. Coombs'
'Yongqiang Zhang'
'Ethel C. Garnier-Amblard'
'Lanny S. Liebeskind'
_publ_section_title
;
 Organometallic Enantiomeric Scaffolding. Sequential
 Semipinacol/1,5-"Michael-like" Reactions as a Strategic Approach to
 Bridgehead-Quaternary Center Aza[3.3.1]Bicyclics: Application to the
 Total Synthesis of (-)-Adaline
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              876
_journal_page_last               877
_journal_paper_doi               10.1021/ja808533z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C29 H33 B Mo N7 O6'
_chemical_formula_weight         682.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.5270(10)
_cell_angle_beta                 112.4040(10)
_cell_angle_gamma                103.1910(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4754(2)
_cell_length_b                   12.8534(2)
_cell_length_c                   13.4732(3)
_cell_measurement_reflns_used    6524
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.04
_cell_measurement_theta_min      3.81
_cell_volume                     1513.56(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6979
_diffrn_reflns_theta_full        66.04
_diffrn_reflns_theta_max         66.04
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_T_max  0.6451
_exptl_absorpt_correction_T_min  0.4002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0379
_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)+(0.0700P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                4289
_reflns_number_total             4400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808533z_si_004.cif
_cod_data_source_block           zyq188s
_cod_original_cell_volume        1513.55(5)
_cod_database_code               4103822
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
B1 B 0.6844(5) 0.7750(4) 0.2832(4) 0.0277(9) Uani 1 1 d .
C1 C 0.6402(4) 0.3586(3) 0.0963(3) 0.0250(8) Uani 1 1 d .
C2 C 0.6777(4) 0.4298(3) 0.0400(3) 0.0256(8) Uani 1 1 d .
C3 C 0.8264(5) 0.4637(3) 0.0607(4) 0.0300(9) Uani 1 1 d .
C4 C 0.9067(4) 0.3853(3) 0.0837(3) 0.0289(8) Uani 1 1 d .
C5 C 0.8343(4) 0.2744(3) 0.0956(4) 0.0284(8) Uani 1 1 d .
C6 C 0.6652(4) 0.2058(3) 0.1683(4) 0.0305(9) Uani 1 1 d .
C7 C 0.5301(7) 0.1663(5) 0.2697(6) 0.0497(13) Uani 1 1 d .
C8 C 0.4251(5) 0.2083(4) 0.3026(4) 0.0370(10) Uani 1 1 d .
C9 C 0.2745(6) 0.1540(4) 0.2324(4) 0.0404(10) Uani 1 1 d .
C10 C 0.1754(7) 0.1927(5) 0.2603(6) 0.0563(14) Uani 1 1 d .
C11 C 0.2253(7) 0.2854(5) 0.3587(6) 0.0570(15) Uani 1 1 d .
C12 C 0.3754(9) 0.3407(5) 0.4318(5) 0.0624(17) Uani 1 1 d .
C13 C 0.4752(7) 0.3022(5) 0.4036(5) 0.0517(13) Uani 1 1 d .
C14 C 0.8033(5) 0.1725(4) -0.0108(4) 0.0356(10) Uani 1 1 d .
C15 C 0.6834(9) 0.1666(6) -0.1196(5) 0.0627(17) Uani 1 1 d .
C16 C 1.0161(5) 0.5908(4) 0.2692(4) 0.0365(10) Uani 1 1 d .
C17 C 0.8401(4) 0.4637(3) 0.3167(3) 0.0297(9) Uani 1 1 d .
C18 C 0.8011(5) 0.7171(4) 0.0607(4) 0.0301(9) Uani 1 1 d .
C19 C 0.7755(5) 0.8169(4) 0.0532(4) 0.0364(10) Uani 1 1 d .
C20 C 0.7242(5) 0.8493(4) 0.1319(4) 0.0309(9) Uani 1 1 d .
C21 C 1.0088(5) 0.7444(4) 0.4838(4) 0.0307(9) Uani 1 1 d .
C22 C 1.0229(5) 0.8465(4) 0.5575(4) 0.0364(10) Uani 1 1 d .
C23 C 0.9072(5) 0.8732(4) 0.4938(4) 0.0325(9) Uani 1 1 d .
C24 C 0.4814(4) 0.4796(3) 0.2285(3) 0.0277(8) Uani 1 1 d .
C25 C 0.3849(5) 0.5280(4) 0.2500(4) 0.0333(9) Uani 1 1 d .
C26 C 0.4439(4) 0.6421(4) 0.2672(3) 0.0296(9) Uani 1 1 d .
C1S C 0.1578(8) 0.8926(6) 0.3237(6) 0.0779(18) Uiso 1 1 d .
H1S1 H 0.1506 0.9650 0.3154 0.117 Uiso 1 1 calc R
H1S2 H 0.0704 0.8506 0.3278 0.117 Uiso 1 1 calc R
H1S3 H 0.1629 0.8454 0.2569 0.117 Uiso 1 1 calc R
C2S C 0.3026(7) 0.9201(6) 0.4388(6) 0.0693(16) Uiso 1 1 d .
H2S1 H 0.2945 0.9656 0.5058 0.083 Uiso 1 1 calc R
H2S2 H 0.3072 0.8465 0.4472 0.083 Uiso 1 1 calc R
C3S C 0.4295(8) 0.9782(13) 0.4426(8) 0.179(7) Uani 1 1 d .
H3S1 H 0.4179 1.0454 0.4220 0.215 Uiso 1 1 calc R
H3S2 H 0.4436 0.9276 0.3820 0.215 Uiso 1 1 calc R
H1 H 0.548(4) 0.339(3) 0.091(3) 0.017(9) Uiso 1 1 d .
H2 H 0.608(4) 0.455(3) -0.004(3) 0.021(10) Uiso 1 1 d .
H3 H 0.857(5) 0.509(4) 0.028(4) 0.030(11) Uiso 1 1 d .
H5 H 0.902(5) 0.270(4) 0.165(4) 0.033(12) Uiso 1 1 d .
H9 H 0.231(7) 0.089(5) 0.162(5) 0.069(18) Uiso 1 1 d .
H10 H 0.078(7) 0.154(5) 0.216(5) 0.056(16) Uiso 1 1 d .
H11 H 0.162(6) 0.313(4) 0.386(4) 0.047(14) Uiso 1 1 d .
H12 H 0.402(7) 0.404(6) 0.498(6) 0.08(2) Uiso 1 1 d .
H13 H 0.578(7) 0.333(5) 0.450(5) 0.070(18) Uiso 1 1 d .
H14 H 0.896(5) 0.179(4) -0.014(4) 0.029(11) Uiso 1 1 d .
H18 H 0.837(4) 0.671(3) 0.021(3) 0.020(10) Uiso 1 1 d .
H19 H 0.786(4) 0.850(3) 0.007(4) 0.020(10) Uiso 1 1 d .
H20 H 0.689(5) 0.914(4) 0.151(4) 0.032(11) Uiso 1 1 d .
H21 H 1.059(4) 0.702(3) 0.496(3) 0.013(9) Uiso 1 1 d .
H22 H 1.090(5) 0.889(4) 0.626(4) 0.033(12) Uiso 1 1 d .
H23 H 0.877(4) 0.925(4) 0.510(3) 0.011(9) Uiso 1 1 d .
H24 H 0.476(5) 0.399(4) 0.218(4) 0.030(11) Uiso 1 1 d .
H25 H 0.297(5) 0.492(4) 0.251(4) 0.030(11) Uiso 1 1 d .
H26 H 0.411(5) 0.702(4) 0.288(4) 0.039(13) Uiso 1 1 d .
H15A H 0.719(8) 0.236(7) -0.130(6) 0.08(2) Uiso 1 1 d .
H1B H 0.651(5) 0.852(4) 0.308(4) 0.044(13) Uiso 1 1 d .
H7B H 0.481(7) 0.077(6) 0.220(5) 0.070(18) Uiso 1 1 d .
H15B H 0.674(6) 0.111(5) -0.183(5) 0.057(16) Uiso 1 1 d .
H4O H 0.743(10) 0.078(8) 0.072(8) 0.13(3) Uiso 1 1 d .
H7A H 0.599(10) 0.172(8) 0.317(8) 0.11(3) Uiso 1 1 d .
H15C H 0.598(9) 0.162(7) -0.116(7) 0.09(3) Uiso 1 1 d .
Mo1 Mo 0.80164(3) 0.55600(2) 0.22239(2) 0.02150(13) Uani 1 1 d .
N1 N 0.7001(4) 0.2718(3) 0.1108(3) 0.0266(7) Uani 1 1 d .
N3 N 0.7683(4) 0.6888(3) 0.1385(3) 0.0261(7) Uani 1 1 d .
N4 N 0.7189(4) 0.7713(3) 0.1820(3) 0.0260(7) Uani 1 1 d .
N5 N 0.8901(3) 0.7083(3) 0.3810(3) 0.0264(7) Uani 1 1 d .
N6 N 0.8272(4) 0.7902(3) 0.3881(3) 0.0255(7) Uani 1 1 d .
N7 N 0.5921(3) 0.5588(3) 0.2301(3) 0.0242(7) Uani 1 1 d .
N8 N 0.5674(3) 0.6599(3) 0.2542(3) 0.0250(7) Uani 1 1 d .
O1 O 1.0268(3) 0.4003(3) 0.0859(3) 0.0374(7) Uani 1 1 d .
O2 O 0.7172(3) 0.1319(2) 0.1865(3) 0.0373(7) Uani 1 1 d .
O3 O 0.5663(3) 0.2293(2) 0.2009(2) 0.0320(6) Uani 1 1 d .
O4 O 0.7706(5) 0.0662(3) 0.0029(3) 0.0607(11) Uani 1 1 d .
O5 O 1.1407(3) 0.6114(3) 0.3036(3) 0.0588(10) Uani 1 1 d .
O6 O 0.8662(4) 0.4090(3) 0.3724(3) 0.0507(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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_3
N4 B1 N8 110.5(3) .
N4 B1 N6 107.9(3) .
N8 B1 N6 106.8(3) .
C2 C1 N1 122.1(3) .
C2 C1 Mo1 64.9(2) .
N1 C1 Mo1 116.9(2) .
C1 C2 C3 115.7(4) .
C1 C2 Mo1 80.2(2) .
C3 C2 Mo1 76.6(2) .
C2 C3 C4 118.6(4) .
C2 C3 Mo1 67.6(2) .
C4 C3 Mo1 111.0(3) .
O1 C4 C3 122.5(4) .
O1 C4 C5 117.0(4) .
C3 C4 C5 120.3(4) .
N1 C5 C4 113.3(3) .
N1 C5 C14 113.1(3) .
C4 C5 C14 107.1(3) .
O2 C6 O3 123.9(4) .
O2 C6 N1 123.8(4) .
O3 C6 N1 112.2(3) .
O3 C7 C8 107.3(4) .
C9 C8 C13 118.4(5) .
C9 C8 C7 120.2(5) .
C13 C8 C7 121.4(5) .
C8 C9 C10 121.1(5) .
C11 C10 C9 120.2(6) .
C10 C11 C12 120.1(5) .
C11 C12 C13 119.7(5) .
C8 C13 C12 120.4(5) .
O4 C14 C15 110.5(5) .
O4 C14 C5 112.6(4) .
C15 C14 C5 111.7(4) .
O5 C16 Mo1 175.3(4) .
O6 C17 Mo1 178.2(4) .
N3 C18 C19 110.9(4) .
C20 C19 C18 105.4(4) .
N4 C20 C19 107.8(4) .
N5 C21 C22 111.1(4) .
C23 C22 C21 104.7(4) .
N6 C23 C22 109.2(4) .
N7 C24 C25 110.7(4) .
C26 C25 C24 104.8(4) .
N8 C26 C25 109.1(4) .
C3S C2S C1S 114.5(6) .
C2S C3S C3S 117.0(8) 2_676
C17 Mo1 C16 81.04(18) .
C17 Mo1 N5 89.01(14) .
C16 Mo1 N5 82.05(15) .
C17 Mo1 C2 105.18(15) .
C16 Mo1 C2 106.78(16) .
N5 Mo1 C2 164.14(14) .
C17 Mo1 N7 94.26(15) .
C16 Mo1 N7 160.87(15) .
N5 Mo1 N7 79.32(12) .
C2 Mo1 N7 92.36(13) .
C17 Mo1 N3 170.76(14) .
C16 Mo1 N3 98.37(15) .
N5 Mo1 N3 81.79(12) .
C2 Mo1 N3 83.86(13) .
N7 Mo1 N3 83.29(11) .
C17 Mo1 C3 104.51(15) .
C16 Mo1 C3 71.34(16) .
N5 Mo1 C3 147.47(14) .
C2 Mo1 C3 35.85(14) .
N7 Mo1 C3 127.69(13) .
N3 Mo1 C3 83.89(13) .
C17 Mo1 C1 73.59(15) .
C16 Mo1 C1 115.52(15) .
N5 Mo1 C1 152.04(13) .
C2 Mo1 C1 34.88(14) .
N7 Mo1 C1 80.33(12) .
N3 Mo1 C1 114.57(12) .
C3 Mo1 C1 60.04(14) .
C6 N1 C1 121.1(3) .
C6 N1 C5 116.9(3) .
C1 N1 C5 119.6(3) .
C18 N3 N4 106.0(3) .
C18 N3 Mo1 134.8(3) .
N4 N3 Mo1 118.7(2) .
C20 N4 N3 109.9(3) .
C20 N4 B1 128.0(3) .
N3 N4 B1 121.7(3) .
C21 N5 N6 106.0(3) .
C21 N5 Mo1 131.3(3) .
N6 N5 Mo1 122.7(2) .
C23 N6 N5 108.9(3) .
C23 N6 B1 131.2(3) .
N5 N6 B1 119.9(3) .
C24 N7 N8 106.3(3) .
C24 N7 Mo1 133.0(3) .
N8 N7 Mo1 120.2(2) .
C26 N8 N7 109.1(3) .
C26 N8 B1 128.4(3) .
N7 N8 B1 121.5(3) .
C6 O3 C7 115.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N4 1.531(6) .
B1 N8 1.536(6) .
B1 N6 1.547(6) .
C1 C2 1.407(5) .
C1 N1 1.417(5) .
C1 Mo1 2.424(4) .
C2 C3 1.411(6) .
C2 Mo1 2.228(4) .
C3 C4 1.472(6) .
C3 Mo1 2.344(4) .
C4 O1 1.216(5) .
C4 C5 1.532(5) .
C5 N1 1.490(5) .
C5 C14 1.545(6) .
C6 O2 1.228(5) .
C6 O3 1.334(5) .
C6 N1 1.364(5) .
C7 O3 1.470(5) .
C7 C8 1.490(7) .
C8 C9 1.378(7) .
C8 C13 1.387(7) .
C9 C10 1.381(7) .
C10 C11 1.358(9) .
C11 C12 1.380(9) .
C12 C13 1.389(9) .
C14 O4 1.408(5) .
C14 C15 1.493(8) .
C16 O5 1.144(5) .
C16 Mo1 1.991(4) .
C17 O6 1.152(5) .
C17 Mo1 1.942(4) .
C18 N3 1.325(5) .
C18 C19 1.390(6) .
C19 C20 1.379(6) .
C20 N4 1.345(5) .
C21 N5 1.334(5) .
C21 C22 1.370(6) .
C22 C23 1.367(6) .
C23 N6 1.337(5) .
C24 N7 1.346(5) .
C24 C25 1.383(6) .
C25 C26 1.376(6) .
C26 N8 1.348(5) .
C1S C2S 1.587(9) .
C2S C3S 1.343(9) .
C3S C3S 1.527(15) 2_676
Mo1 N5 2.196(3) .
Mo1 N7 2.245(3) .
Mo1 N3 2.292(3) .
N3 N4 1.380(4) .
N5 N6 1.366(5) .
N7 N8 1.367(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4O O2 1.06(9) 1.68(9) 2.715(5) 166(8)
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
N1 C1 C2 C3 -37.4(5) .
Mo1 C1 C2 C3 69.8(3) .
N1 C1 C2 Mo1 -107.2(3) .
C1 C2 C3 C4 30.5(5) .
Mo1 C2 C3 C4 102.5(3) .
C1 C2 C3 Mo1 -72.0(3) .
C2 C3 C4 O1 169.2(4) .
Mo1 C3 C4 O1 -115.6(4) .
C2 C3 C4 C5 -5.4(6) .
Mo1 C3 C4 C5 69.8(4) .
O1 C4 C5 N1 170.9(3) .
C3 C4 C5 N1 -14.2(5) .
O1 C4 C5 C14 -63.7(5) .
C3 C4 C5 C14 111.2(4) .
O3 C7 C8 C9 90.8(5) .
O3 C7 C8 C13 -89.1(6) .
C13 C8 C9 C10 1.0(7) .
C7 C8 C9 C10 -178.9(4) .
C8 C9 C10 C11 -0.3(8) .
C9 C10 C11 C12 -0.6(8) .
C10 C11 C12 C13 0.9(8) .
C9 C8 C13 C12 -0.7(7) .
C7 C8 C13 C12 179.2(4) .
C11 C12 C13 C8 -0.2(8) .
N1 C5 C14 O4 -69.0(5) .
C4 C5 C14 O4 165.5(4) .
N1 C5 C14 C15 56.0(6) .
C4 C5 C14 C15 -69.5(6) .
N3 C18 C19 C20 0.0(5) .
C18 C19 C20 N4 -0.5(5) .
N5 C21 C22 C23 -1.1(5) .
C21 C22 C23 N6 0.9(5) .
N7 C24 C25 C26 -1.1(5) .
C24 C25 C26 N8 1.2(5) .
C1S C2S C3S C3S 171.8(15) 2_676
O6 C17 Mo1 C16 -19(11) .
O6 C17 Mo1 N5 -101(11) .
O6 C17 Mo1 C2 87(11) .
O6 C17 Mo1 N7 -180(100) .
O6 C17 Mo1 N3 -106(11) .
O6 C17 Mo1 C3 49(11) .
O6 C17 Mo1 C1 102(11) .
O5 C16 Mo1 C17 -41(5) .
O5 C16 Mo1 N5 49(5) .
O5 C16 Mo1 C2 -144(5) .
O5 C16 Mo1 N7 36(5) .
O5 C16 Mo1 N3 130(5) .
O5 C16 Mo1 C3 -150(5) .
O5 C16 Mo1 C1 -108(5) .
C1 C2 Mo1 C17 25.7(3) .
C3 C2 Mo1 C17 -93.9(3) .
C1 C2 Mo1 C16 110.8(3) .
C3 C2 Mo1 C16 -8.9(3) .
C1 C2 Mo1 N5 -127.1(5) .
C3 C2 Mo1 N5 113.3(5) .
C1 C2 Mo1 N7 -69.3(2) .
C3 C2 Mo1 N7 171.1(2) .
C1 C2 Mo1 N3 -152.3(2) .
C3 C2 Mo1 N3 88.1(2) .
C1 C2 Mo1 C3 119.6(3) .
C3 C2 Mo1 C1 -119.6(3) .
C2 C3 Mo1 C17 95.9(3) .
C4 C3 Mo1 C17 -17.5(3) .
C2 C3 Mo1 C16 171.0(3) .
C4 C3 Mo1 C16 57.6(3) .
C2 C3 Mo1 N5 -152.2(2) .
C4 C3 Mo1 N5 94.4(3) .
C4 C3 Mo1 C2 -113.4(4) .
C2 C3 Mo1 N7 -11.3(3) .
C4 C3 Mo1 N7 -124.7(3) .
C2 C3 Mo1 N3 -88.0(2) .
C4 C3 Mo1 N3 158.6(3) .
C2 C3 Mo1 C1 35.0(2) .
C4 C3 Mo1 C1 -78.4(3) .
C2 C1 Mo1 C17 -154.1(3) .
N1 C1 Mo1 C17 -39.2(3) .
C2 C1 Mo1 C16 -82.8(3) .
N1 C1 Mo1 C16 32.1(3) .
C2 C1 Mo1 N5 152.3(3) .
N1 C1 Mo1 N5 -92.8(4) .
N1 C1 Mo1 C2 114.9(4) .
C2 C1 Mo1 N7 108.5(2) .
N1 C1 Mo1 N7 -136.6(3) .
C2 C1 Mo1 N3 30.5(3) .
N1 C1 Mo1 N3 145.4(3) .
C2 C1 Mo1 C3 -36.0(2) .
N1 C1 Mo1 C3 78.9(3) .
O2 C6 N1 C1 -177.7(4) .
O3 C6 N1 C1 3.3(5) .
O2 C6 N1 C5 -15.5(6) .
O3 C6 N1 C5 165.5(3) .
C2 C1 N1 C6 178.3(4) .
Mo1 C1 N1 C6 102.3(4) .
C2 C1 N1 C5 16.6(5) .
Mo1 C1 N1 C5 -59.3(4) .
C4 C5 N1 C6 -153.4(3) .
C14 C5 N1 C6 84.5(4) .
C4 C5 N1 C1 9.0(5) .
C14 C5 N1 C1 -113.1(4) .
C19 C18 N3 N4 0.6(5) .
C19 C18 N3 Mo1 -170.9(3) .
C17 Mo1 N3 C18 135.4(8) .
C16 Mo1 N3 C18 49.7(4) .
N5 Mo1 N3 C18 130.4(4) .
C2 Mo1 N3 C18 -56.4(4) .
N7 Mo1 N3 C18 -149.5(4) .
C3 Mo1 N3 C18 -20.3(4) .
C1 Mo1 N3 C18 -73.4(4) .
C17 Mo1 N3 N4 -35.3(10) .
C16 Mo1 N3 N4 -120.9(3) .
N5 Mo1 N3 N4 -40.3(3) .
C2 Mo1 N3 N4 132.9(3) .
N7 Mo1 N3 N4 39.8(3) .
C3 Mo1 N3 N4 169.0(3) .
C1 Mo1 N3 N4 116.0(3) .
C19 C20 N4 N3 0.9(5) .
C19 C20 N4 B1 173.4(4) .
C18 N3 N4 C20 -0.9(4) .
Mo1 N3 N4 C20 172.2(3) .
C18 N3 N4 B1 -173.9(4) .
Mo1 N3 N4 B1 -0.8(4) .
N8 B1 N4 C20 131.1(4) .
N6 B1 N4 C20 -112.4(4) .
N8 B1 N4 N3 -57.2(5) .
N6 B1 N4 N3 59.3(4) .
C22 C21 N5 N6 0.9(5) .
C22 C21 N5 Mo1 178.8(3) .
C17 Mo1 N5 C21 43.0(4) .
C16 Mo1 N5 C21 -38.1(4) .
C2 Mo1 N5 C21 -163.2(4) .
N7 Mo1 N5 C21 137.5(4) .
N3 Mo1 N5 C21 -137.8(4) .
C3 Mo1 N5 C21 -73.0(4) .
C1 Mo1 N5 C21 93.5(4) .
C17 Mo1 N5 N6 -139.4(3) .
C16 Mo1 N5 N6 139.5(3) .
C2 Mo1 N5 N6 14.4(6) .
N7 Mo1 N5 N6 -44.9(3) .
N3 Mo1 N5 N6 39.8(3) .
C3 Mo1 N5 N6 104.5(3) .
C1 Mo1 N5 N6 -88.9(4) .
C22 C23 N6 N5 -0.3(5) .
C22 C23 N6 B1 178.5(4) .
C21 N5 N6 C23 -0.4(4) .
Mo1 N5 N6 C23 -178.5(3) .
C21 N5 N6 B1 -179.4(3) .
Mo1 N5 N6 B1 2.5(4) .
N4 B1 N6 C23 119.9(4) .
N8 B1 N6 C23 -121.2(4) .
N4 B1 N6 N5 -61.3(4) .
N8 B1 N6 N5 57.6(4) .
C25 C24 N7 N8 0.6(4) .
C25 C24 N7 Mo1 172.5(3) .
C17 Mo1 N7 C24 -37.7(4) .
C16 Mo1 N7 C24 -112.5(5) .
N5 Mo1 N7 C24 -125.9(4) .
C2 Mo1 N7 C24 67.7(3) .
N3 Mo1 N7 C24 151.3(3) .
C3 Mo1 N7 C24 74.3(4) .
C1 Mo1 N7 C24 34.9(3) .
C17 Mo1 N7 N8 133.3(3) .
C16 Mo1 N7 N8 58.5(5) .
N5 Mo1 N7 N8 45.1(3) .
C2 Mo1 N7 N8 -121.3(3) .
N3 Mo1 N7 N8 -37.8(3) .
C3 Mo1 N7 N8 -114.7(3) .
C1 Mo1 N7 N8 -154.2(3) .
C25 C26 N8 N7 -0.9(4) .
C25 C26 N8 B1 -169.4(4) .
C24 N7 N8 C26 0.2(4) .
Mo1 N7 N8 C26 -173.0(2) .
C24 N7 N8 B1 169.7(3) .
Mo1 N7 N8 B1 -3.5(4) .
N4 B1 N8 C26 -132.1(4) .
N6 B1 N8 C26 110.7(4) .
N4 B1 N8 N7 60.6(4) .
N6 B1 N8 N7 -56.6(4) .
O2 C6 O3 C7 4.6(6) .
N1 C6 O3 C7 -176.4(4) .
C8 C7 O3 C6 177.1(4) .
