#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321872.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_4321872
loop_
_publ_author_name
'Ferida S. McQuillan'
'Hongli Chen'
'Thomas A. Hamor'
'Christopher J. Jones'
'Helen A. Jones'
'R. Peter Sidebotham'
_publ_section_title
;
 Stereoselectivity in the Formation of Metallomacrocycles from
 [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Ditopic Proligands: The X-ray Crystal
 Structures of anti-[[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.4CHCl3,
 syn-[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.2CH2Cl2, and
 anti-[Mo(NO){HB(3,5-Me2C3HN2)3}{(4-OC6H4)2CH2}]2.2CHCl3.CH2Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1555
_journal_page_last               1562
_journal_paper_doi               10.1021/ic981010s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C59 H68 B2 Cl8 Mo2 N14 O6'
_chemical_formula_weight         1566.37
_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
_cell_angle_alpha                111.800(10)
_cell_angle_beta                 95.480(10)
_cell_angle_gamma                94.78(2)
_cell_formula_units_Z            1
_cell_length_a                   12.665(2)
_cell_length_b                   13.013(2)
_cell_length_c                   11.894(2)
_cell_measurement_reflns_used    13584
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      1.63
_cell_volume                     1796.7(5)
_computing_cell_refinement
;
 Unit cell dimensions by post refinement of the full data set 
;
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Rigaku area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            '13584 [I>0.5sigma(I)]'
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.703
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.1192P)²+2.2100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1979
_refine_ls_wR_factor_obs         0.1887
_reflns_number_observed          5830
_reflns_number_total             '6813 [I>0.5sigma(I)]'
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981010s_3.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1192P)^2^+2.2100P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1192P)^2^+2.2100P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321872
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.26168(3) 0.21811(3) 0.18612(3) 0.0410(2) Uani 1 d . .
Cl1 Cl 0.3989(3) 0.1830(5) 0.7136(6) 0.209(2) Uani 1 d . .
Cl2 Cl 0.4858(7) 0.1437(7) 0.4950(6) 0.315(5) Uani 1 d . .
Cl3 Cl 0.5571(6) 0.3379(5) 0.6954(7) 0.274(3) Uani 1 d . .
Cl4 Cl 0.0114(4) 0.4214(4) 0.3726(4) 0.0999(12) Uani 0.50 d P .
Cl5 Cl -0.0997(5) 0.3613(5) 0.5111(5) 0.135(2) Uani 0.50 d P .
O1 O 0.2936(4) 0.1142(4) -0.0742(3) 0.0684(10) Uani 1 d . .
O2 O 0.4123(3) 0.2637(3) 0.2522(3) 0.0498(7) Uani 1 d . .
O3 O 0.2205(3) 0.3587(3) 0.1896(3) 0.0487(7) Uani 1 d . .
N1 N 0.2793(3) 0.1573(3) 0.0311(4) 0.0498(9) Uani 1 d . .
N2 N 0.2410(3) 0.2889(3) 0.3853(3) 0.0439(8) Uani 1 d . .
N3 N 0.1804(3) 0.2285(3) 0.4338(3) 0.0458(8) Uani 1 d . .
N4 N 0.0918(3) 0.1535(3) 0.1577(3) 0.0431(8) Uani 1 d . .
N5 N 0.0499(3) 0.1240(3) 0.2462(3) 0.0442(8) Uani 1 d . .
N6 N 0.2705(3) 0.0619(3) 0.2144(4) 0.0460(8) Uani 1 d . .
N7 N 0.2077(3) 0.0377(3) 0.2922(4) 0.0475(9) Uani 1 d . .
C1 C 0.3469(5) 0.4765(5) 0.4580(5) 0.0655(14) Uani 1 d . .
H1A H 0.3803(5) 0.5300(5) 0.5360(5) 0.098 Uiso 1 calc R .
H1B H 0.3036(5) 0.5129(5) 0.4172(5) 0.098 Uiso 1 calc R .
H1C H 0.4009(5) 0.4447(5) 0.4092(5) 0.098 Uiso 1 calc R .
C2 C 0.2788(4) 0.3872(4) 0.4756(4) 0.0481(10) Uani 1 d . .
C3 C 0.2419(4) 0.3892(5) 0.5833(4) 0.0576(12) Uani 1 d . .
H3 H 0.2565(4) 0.4474(5) 0.6596(4) 0.069 Uiso 1 calc R .
C4 C 0.1800(4) 0.2892(5) 0.5550(4) 0.0535(11) Uani 1 d . .
C5 C 0.1205(6) 0.2444(6) 0.6331(5) 0.083(2) Uani 1 d . .
H5A H 0.1113(6) 0.3048(6) 0.7067(5) 0.125 Uiso 1 calc R .
H5B H 0.1602(6) 0.1926(6) 0.6534(5) 0.125 Uiso 1 calc R .
H5C H 0.0517(6) 0.2071(6) 0.5893(5) 0.125 Uiso 1 calc R .
C6 C 0.0221(4) 0.1773(5) -0.0337(5) 0.0568(12) Uani 1 d . .
H6A H 0.0250(4) 0.2566(5) -0.0103(5) 0.085 Uiso 1 calc R .
H6B H -0.0376(4) 0.1404(5) -0.0963(5) 0.085 Uiso 1 calc R .
H6C H 0.0870(4) 0.1537(5) -0.0644(5) 0.085 Uiso 1 calc R .
C7 C 0.0092(4) 0.1482(4) 0.0750(4) 0.0457(9) Uani 1 d . .
C8 C -0.0863(4) 0.1151(5) 0.1098(5) 0.0549(11) Uani 1 d . .
H8 H -0.1550(4) 0.1044(5) 0.0684(5) 0.066 Uiso 1 calc R .
C9 C -0.0581(4) 0.1016(4) 0.2180(5) 0.0512(11) Uani 1 d . .
C10 C -0.1289(4) 0.0712(6) 0.2974(6) 0.069(2) Uani 1 d . .
H10A H -0.1221(4) -0.0037(6) 0.2907(6) 0.103 Uiso 1 calc R .
H10B H -0.2019(4) 0.0762(6) 0.2716(6) 0.103 Uiso 1 calc R .
H10C H -0.1083(4) 0.1217(6) 0.3808(6) 0.103 Uiso 1 calc R .
C11 C 0.1802(7) -0.1085(6) 0.3805(8) 0.092(2) Uani 1 d . .
H11A H 0.2184(7) -0.1672(6) 0.3870(8) 0.137 Uiso 1 calc R .
H11B H 0.1073(7) -0.1383(6) 0.3457(8) 0.137 Uiso 1 calc R .
H11C H 0.1819(7) -0.0515(6) 0.4603(8) 0.137 Uiso 1 calc R .
C12 C 0.2318(5) -0.0593(5) 0.2998(5) 0.0589(13) Uani 1 d . .
C13 C 0.3095(5) -0.0970(5) 0.2265(6) 0.0642(14) Uani 1 d . .
H13 H 0.3411(5) -0.1616(5) 0.2140(6) 0.077 Uiso 1 calc R .
C14 C 0.3310(4) -0.0192(4) 0.1753(5) 0.0506(10) Uani 1 d . .
C15 C 0.4119(5) -0.0218(5) 0.0915(6) 0.0652(14) Uani 1 d . .
H15A H 0.3785(5) -0.0586(5) 0.0083(6) 0.098 Uiso 1 calc R .
H15B H 0.4684(5) -0.0616(5) 0.1068(6) 0.098 Uiso 1 calc R .
H15C H 0.4407(5) 0.0531(5) 0.1054(6) 0.098 Uiso 1 calc R .
C16 C 0.5012(4) 0.2816(4) 0.2038(4) 0.0468(10) Uani 1 d . .
C17 C 0.4992(4) 0.3231(5) 0.1111(5) 0.0601(13) Uani 1 d . .
H17 H 0.4343(4) 0.3342(5) 0.0766(5) 0.072 Uiso 1 calc R .
C18 C 0.5920(4) 0.3477(5) 0.0702(5) 0.0590(13) Uani 1 d . .
H18 H 0.5887(4) 0.3750(5) 0.0081(5) 0.071 Uiso 1 calc R .
C19 C 0.6909(4) 0.3328(4) 0.1195(5) 0.0477(10) Uani 1 d . .
C20 C 0.6915(4) 0.2898(4) 0.2102(4) 0.0503(10) Uani 1 d . .
H20 H 0.7564(4) 0.2780(4) 0.2440(4) 0.060 Uiso 1 calc R .
C21 C 0.5981(4) 0.2640(4) 0.2521(4) 0.0502(10) Uani 1 d . .
H21 H 0.6010(4) 0.2348(4) 0.3127(4) 0.060 Uiso 1 calc R .
C22 C 0.7962(4) 0.3573(6) 0.0759(6) 0.0648(15) Uani 1 d . .
H22A H 0.8512(4) 0.3888(6) 0.1462(6) 0.078 Uiso 1 calc R .
H22B H 0.8163(4) 0.2873(6) 0.0222(6) 0.078 Uiso 1 calc R .
C23 C 0.2129(4) 0.4211(4) 0.1196(4) 0.0458(10) Uani 1 d . .
C24 C 0.1782(5) 0.5226(5) 0.1689(5) 0.0651(15) Uani 1 d . .
H24 H 0.1564(5) 0.5449(5) 0.2460(5) 0.078 Uiso 1 calc R .
C25 C 0.1748(5) 0.5940(5) 0.1052(6) 0.069(2) Uani 1 d . .
H25 H 0.1510(5) 0.6631(5) 0.1407(6) 0.083 Uiso 1 calc R .
C26 C 0.2062(4) 0.5634(4) -0.0087(5) 0.0515(11) Uani 1 d . .
C27 C 0.2402(4) 0.4597(4) -0.0586(5) 0.0528(11) Uani 1 d . .
H27 H 0.2619(4) 0.4376(4) -0.1357(5) 0.063 Uiso 1 calc R .
C28 C 0.2430(4) 0.3880(4) 0.0025(4) 0.0512(11) Uani 1 d . .
H28 H 0.2647(4) 0.3180(4) -0.0340(4) 0.061 Uiso 1 calc R .
C29 C 0.4509(11) 0.2438(17) 0.6231(16) 0.181(7) Uani 1 d . .
H29 H 0.3956(11) 0.2816(17) 0.5966(16) 0.217 Uiso 1 calc R .
C30 C -0.0600 0.4672 0.4752 0.190(13) Uiso 0.50 d P .
B1 B 0.1239(4) 0.1126(4) 0.3498(5) 0.0451(10) Uani 1 d . .
H1 H 0.0825(4) 0.0795(4) 0.3962(5) 0.054 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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 O3 99.1(2) . . ?
N1 Mo1 O2 97.1(2) . . ?
O3 Mo1 O2 100.02(14) . . ?
N1 Mo1 N6 93.3(2) . . ?
O3 Mo1 N6 163.29(14) . . ?
O2 Mo1 N6 89.46(14) . . ?
N1 Mo1 N4 95.4(2) . . ?
O3 Mo1 N4 88.70(15) . . ?
O2 Mo1 N4 163.41(14) . . ?
N6 Mo1 N4 78.95(14) . . ?
N1 Mo1 N2 177.4(2) . . ?
O3 Mo1 N2 83.45(14) . . ?
O2 Mo1 N2 82.48(14) . . ?
N6 Mo1 N2 84.19(14) . . ?
N4 Mo1 N2 84.55(14) . . ?
C30 Cl4 C30 55.85(14) . 2_566 ?
C16 O2 Mo1 133.7(3) . . ?
C23 O3 Mo1 141.5(3) . . ?
O1 N1 Mo1 178.2(4) . . ?
C2 N2 N3 107.4(3) . . ?
C2 N2 Mo1 131.9(3) . . ?
N3 N2 Mo1 120.7(3) . . ?
C4 N3 N2 109.6(4) . . ?
C4 N3 B1 131.4(4) . . ?
N2 N3 B1 119.0(3) . . ?
C7 N4 N5 107.2(4) . . ?
C7 N4 Mo1 132.9(3) . . ?
N5 N4 Mo1 119.3(3) . . ?
C9 N5 N4 109.1(4) . . ?
C9 N5 B1 130.0(4) . . ?
N4 N5 B1 120.7(3) . . ?
C14 N6 N7 107.5(4) . . ?
C14 N6 Mo1 133.0(3) . . ?
N7 N6 Mo1 119.4(3) . . ?
C12 N7 N6 108.3(4) . . ?
C12 N7 B1 130.5(4) . . ?
N6 N7 B1 121.2(4) . . ?
N2 C2 C3 108.9(4) . . ?
N2 C2 C1 123.4(4) . . ?
C3 C2 C1 127.7(5) . . ?
C4 C3 C2 106.9(5) . . ?
N3 C4 C3 107.3(4) . . ?
N3 C4 C5 121.9(5) . . ?
C3 C4 C5 130.8(5) . . ?
N4 C7 C8 109.4(4) . . ?
N4 C7 C6 123.2(4) . . ?
C8 C7 C6 127.4(4) . . ?
C9 C8 C7 106.1(4) . . ?
N5 C9 C8 108.2(4) . . ?
N5 C9 C10 123.1(5) . . ?
C8 C9 C10 128.7(5) . . ?
N7 C12 C13 108.2(4) . . ?
N7 C12 C11 122.4(5) . . ?
C13 C12 C11 129.5(5) . . ?
C12 C13 C14 106.0(5) . . ?
N6 C14 C13 110.0(4) . . ?
N6 C14 C15 123.8(5) . . ?
C13 C14 C15 126.2(5) . . ?
O2 C16 C21 119.0(4) . . ?
O2 C16 C17 122.3(4) . . ?
C21 C16 C17 118.7(4) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 121.6(5) . . ?
C20 C19 C18 117.1(4) . . ?
C20 C19 C22 119.4(4) . . ?
C18 C19 C22 123.5(4) . . ?
C19 C20 C21 122.0(4) . . ?
C16 C21 C20 120.0(4) . . ?
C26 C22 C19 115.0(4) 2_665 . ?
C24 C23 O3 117.9(4) . . ?
C24 C23 C28 118.8(4) . . ?
O3 C23 C28 123.3(4) . . ?
C23 C24 C25 121.0(5) . . ?
C26 C25 C24 120.9(5) . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 C22 120.3(5) . 2_665 ?
C27 C26 C22 122.0(5) . 2_665 ?
C28 C27 C26 122.0(5) . . ?
C27 C28 C23 119.6(5) . . ?
Cl3 C29 Cl1 112.7(9) . . ?
Cl3 C29 Cl2 109.2(8) . . ?
Cl1 C29 Cl2 110.2(11) . . ?
Cl4 C30 C30 71.5(2) . 2_566 ?
Cl4 C30 Cl5 105.9(3) . . ?
C30 C30 Cl5 120.4(2) 2_566 . ?
Cl4 C30 Cl4 124.15(14) . 2_566 ?
C30 C30 Cl4 52.64(15) 2_566 2_566 ?
Cl5 C30 Cl4 102.2(3) . 2_566 ?
N3 B1 N5 108.8(4) . . ?
N3 B1 N7 109.3(4) . . ?
N5 B1 N7 108.0(4) . . ?
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 1.761(4) . ?
Mo1 O3 1.931(3) . ?
Mo1 O2 1.946(3) . ?
Mo1 N6 2.190(4) . ?
Mo1 N4 2.191(4) . ?
Mo1 N2 2.251(4) . ?
Cl1 C29 1.703(14) . ?
Cl2 C29 1.72(2) . ?
Cl3 C29 1.66(2) . ?
Cl4 C30 1.556(5) . ?
Cl4 C30 1.857(4) 2_566 ?
Cl5 C30 1.642(7) . ?
O1 N1 1.206(5) . ?
O2 C16 1.354(5) . ?
O3 C23 1.365(5) . ?
N2 C2 1.341(6) . ?
N2 N3 1.364(5) . ?
N3 C4 1.363(6) . ?
N3 B1 1.533(7) . ?
N4 C7 1.344(6) . ?
N4 N5 1.382(5) . ?
N5 C9 1.357(6) . ?
N5 B1 1.535(6) . ?
N6 C14 1.325(6) . ?
N6 N7 1.380(5) . ?
N7 C12 1.355(7) . ?
N7 B1 1.537(6) . ?
C1 C2 1.479(7) . ?
C2 C3 1.397(6) . ?
C3 C4 1.369(8) . ?
C4 C5 1.495(7) . ?
C6 C7 1.496(7) . ?
C7 C8 1.400(7) . ?
C8 C9 1.380(7) . ?
C9 C10 1.495(7) . ?
C11 C12 1.505(7) . ?
C12 C13 1.377(8) . ?
C13 C14 1.383(7) . ?
C14 C15 1.491(7) . ?
C16 C21 1.377(7) . ?
C16 C17 1.397(7) . ?
C17 C18 1.372(7) . ?
C18 C19 1.391(7) . ?
C19 C20 1.388(6) . ?
C19 C22 1.527(6) . ?
C20 C21 1.390(6) . ?
C22 C26 1.522(7) 2_665 ?
C23 C24 1.360(8) . ?
C23 C28 1.398(6) . ?
C24 C25 1.400(7) . ?
C25 C26 1.372(8) . ?
C26 C27 1.382(8) . ?
C26 C22 1.522(7) 2_665 ?
C27 C28 1.380(6) . ?
C30 C30 1.6201(4) 2_566 ?
C30 Cl4 1.857(4) 2_566 ?
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
N1 Mo1 O2 C16 20.6(4) . . . . ?
O3 Mo1 O2 C16 -80.0(4) . . . . ?
N6 Mo1 O2 C16 113.8(4) . . . . ?
N4 Mo1 O2 C16 159.2(5) . . . . ?
N2 Mo1 O2 C16 -162.0(4) . . . . ?
N1 Mo1 O3 C23 -8.4(5) . . . . ?
O2 Mo1 O3 C23 90.5(5) . . . . ?
N6 Mo1 O3 C23 -145.8(5) . . . . ?
N4 Mo1 O3 C23 -103.7(5) . . . . ?
N2 Mo1 O3 C23 171.7(5) . . . . ?
O3 Mo1 N1 O1 145.5(117) . . . . ?
O2 Mo1 N1 O1 44.1(117) . . . . ?
N6 Mo1 N1 O1 -45.8(117) . . . . ?
N4 Mo1 N1 O1 -125.0(117) . . . . ?
N2 Mo1 N1 O1 -35.8(139) . . . . ?
N1 Mo1 N2 C2 131.0(34) . . . . ?
O3 Mo1 N2 C2 -50.3(4) . . . . ?
O2 Mo1 N2 C2 50.7(4) . . . . ?
N6 Mo1 N2 C2 141.0(4) . . . . ?
N4 Mo1 N2 C2 -139.6(4) . . . . ?
N1 Mo1 N2 N3 -49.2(36) . . . . ?
O3 Mo1 N2 N3 129.5(3) . . . . ?
O2 Mo1 N2 N3 -129.4(3) . . . . ?
N6 Mo1 N2 N3 -39.2(3) . . . . ?
N4 Mo1 N2 N3 40.2(3) . . . . ?
C2 N2 N3 C4 0.1(5) . . . . ?
Mo1 N2 N3 C4 -179.8(3) . . . . ?
C2 N2 N3 B1 178.3(4) . . . . ?
Mo1 N2 N3 B1 -1.6(5) . . . . ?
N1 Mo1 N4 C7 -45.0(4) . . . . ?
O3 Mo1 N4 C7 54.0(4) . . . . ?
O2 Mo1 N4 C7 176.2(5) . . . . ?
N6 Mo1 N4 C7 -137.3(4) . . . . ?
N2 Mo1 N4 C7 137.5(4) . . . . ?
N1 Mo1 N4 N5 145.4(3) . . . . ?
O3 Mo1 N4 N5 -115.5(3) . . . . ?
O2 Mo1 N4 N5 6.7(7) . . . . ?
N6 Mo1 N4 N5 53.1(3) . . . . ?
N2 Mo1 N4 N5 -32.0(3) . . . . ?
C7 N4 N5 C9 -0.5(5) . . . . ?
Mo1 N4 N5 C9 171.5(3) . . . . ?
C7 N4 N5 B1 175.2(4) . . . . ?
Mo1 N4 N5 B1 -12.8(5) . . . . ?
N1 Mo1 N6 C14 39.8(5) . . . . ?
O3 Mo1 N6 C14 177.7(5) . . . . ?
O2 Mo1 N6 C14 -57.3(5) . . . . ?
N4 Mo1 N6 C14 134.7(5) . . . . ?
N2 Mo1 N6 C14 -139.8(5) . . . . ?
N1 Mo1 N6 N7 -144.3(3) . . . . ?
O3 Mo1 N6 N7 -6.4(7) . . . . ?
O2 Mo1 N6 N7 118.6(3) . . . . ?
N4 Mo1 N6 N7 -49.4(3) . . . . ?
N2 Mo1 N6 N7 36.1(3) . . . . ?
C14 N6 N7 C12 0.3(6) . . . . ?
Mo1 N6 N7 C12 -176.6(3) . . . . ?
C14 N6 N7 B1 -177.2(4) . . . . ?
Mo1 N6 N7 B1 6.0(6) . . . . ?
N3 N2 C2 C3 0.1(5) . . . . ?
Mo1 N2 C2 C3 -180.0(3) . . . . ?
N3 N2 C2 C1 -178.9(5) . . . . ?
Mo1 N2 C2 C1 0.9(8) . . . . ?
N2 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C4 178.7(6) . . . . ?
N2 N3 C4 C3 -0.3(6) . . . . ?
B1 N3 C4 C3 -178.2(5) . . . . ?
N2 N3 C4 C5 -179.7(5) . . . . ?
B1 N3 C4 C5 2.5(9) . . . . ?
C2 C3 C4 N3 0.4(6) . . . . ?
C2 C3 C4 C5 179.7(6) . . . . ?
N5 N4 C7 C8 0.0(5) . . . . ?
Mo1 N4 C7 C8 -170.5(3) . . . . ?
N5 N4 C7 C6 178.3(4) . . . . ?
Mo1 N4 C7 C6 7.9(7) . . . . ?
N4 C7 C8 C9 0.5(6) . . . . ?
C6 C7 C8 C9 -177.8(5) . . . . ?
N4 N5 C9 C8 0.8(6) . . . . ?
B1 N5 C9 C8 -174.3(5) . . . . ?
N4 N5 C9 C10 -177.6(5) . . . . ?
B1 N5 C9 C10 7.3(8) . . . . ?
C7 C8 C9 N5 -0.8(6) . . . . ?
C7 C8 C9 C10 177.5(5) . . . . ?
N6 N7 C12 C13 -0.2(6) . . . . ?
B1 N7 C12 C13 176.9(5) . . . . ?
N6 N7 C12 C11 178.1(6) . . . . ?
B1 N7 C12 C11 -4.8(10) . . . . ?
N7 C12 C13 C14 0.1(7) . . . . ?
C11 C12 C13 C14 -178.0(7) . . . . ?
N7 N6 C14 C13 -0.2(6) . . . . ?
Mo1 N6 C14 C13 176.0(4) . . . . ?
N7 N6 C14 C15 -178.5(5) . . . . ?
Mo1 N6 C14 C15 -2.2(8) . . . . ?
C12 C13 C14 N6 0.1(7) . . . . ?
C12 C13 C14 C15 178.3(6) . . . . ?
Mo1 O2 C16 C21 -150.7(4) . . . . ?
Mo1 O2 C16 C17 32.9(7) . . . . ?
O2 C16 C17 C18 175.3(5) . . . . ?
C21 C16 C17 C18 -1.1(9) . . . . ?
C16 C17 C18 C19 -0.3(10) . . . . ?
C17 C18 C19 C20 1.3(9) . . . . ?
C17 C18 C19 C22 179.0(6) . . . . ?
C18 C19 C20 C21 -0.9(8) . . . . ?
C22 C19 C20 C21 -178.8(5) . . . . ?
O2 C16 C21 C20 -175.1(4) . . . . ?
C17 C16 C21 C20 1.4(8) . . . . ?
C19 C20 C21 C16 -0.4(8) . . . . ?
C20 C19 C22 C26 -161.3(5) . . . 2_665 ?
C18 C19 C22 C26 21.0(9) . . . 2_665 ?
Mo1 O3 C23 C24 -179.0(4) . . . . ?
Mo1 O3 C23 C28 -1.7(8) . . . . ?
O3 C23 C24 C25 175.9(5) . . . . ?
C28 C23 C24 C25 -1.5(9) . . . . ?
C23 C24 C25 C26 0.2(10) . . . . ?
C24 C25 C26 C27 0.5(9) . . . . ?
C24 C25 C26 C22 -179.0(6) . . . 2_665 ?
C25 C26 C27 C28 0.2(8) . . . . ?
C22 C26 C27 C28 179.6(5) 2_665 . . . ?
C26 C27 C28 C23 -1.5(8) . . . . ?
C24 C23 C28 C27 2.1(8) . . . . ?
O3 C23 C28 C27 -175.2(4) . . . . ?
C30 Cl4 C30 C30 0.0 2_566 . . 2_566 ?
C30 Cl4 C30 Cl5 -117.3(3) 2_566 . . . ?
C30 Cl4 C30 Cl4 0.0 2_566 . . 2_566 ?
C4 N3 B1 N5 119.6(5) . . . . ?
N2 N3 B1 N5 -58.0(5) . . . . ?
C4 N3 B1 N7 -122.6(5) . . . . ?
N2 N3 B1 N7 59.8(5) . . . . ?
C9 N5 B1 N3 -116.9(5) . . . . ?
N4 N5 B1 N3 68.4(5) . . . . ?
C9 N5 B1 N7 124.5(5) . . . . ?
N4 N5 B1 N7 -50.2(5) . . . . ?
C12 N7 B1 N3 119.3(5) . . . . ?
N6 N7 B1 N3 -63.9(5) . . . . ?
C12 N7 B1 N5 -122.4(5) . . . . ?
N6 N7 B1 N5 54.4(5) . . . . ?
