#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:47:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179155 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311630.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_4311630
loop_
_publ_author_name
'Jake D. Soper'
'Erik Saganic'
'David Weinberg'
'David A. Hrovat'
'Jason B. Benedict'
'Werner Kaminsky'
'James M. Mayer'
_publ_contact_author
;
Mayer, James M.
Department of Chemistry, BOX 351700
University of Washington
Seattle, WA 98195
USA
;
_publ_contact_author_email       mayer@chem.washington.edu
_publ_section_title
;
 Nucleophilic Aromatic Substitution on Aryl-Amido Ligands Promoted by
 Oxidizing Osmium(IV) Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5804
_journal_page_last               5815
_journal_paper_doi               10.1021/ic0498743
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C20 H25 B Cl2 N8 Os, C3 H6 O'
_chemical_formula_sum            'C23 H31 B Cl2 N8 O Os'
_chemical_formula_weight         707.47
_chemical_name_common            TpOs[NH-p-C6H4(N(CH2)5)]Cl2*acetone
_chemical_name_systematic        TpOs[NH-p-C6H4(N(CH2)5)]Cl2*acetone
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 143.525(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1960(3)
_cell_length_b                   22.0420(11)
_cell_length_c                   16.8890(6)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    293(2)
_cell_volume                     2699.0(3)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.1385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'denzo2000, using redundancy'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0068(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.00P)²+0.00P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                3518
_reflns_number_total             6534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0498743si20040130_080359.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2698.99(26)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4311630
#BEGIN Tags that were not found in dictionaries:
_publ_section_refinement
;
 Those H atoms that where placed were refined with a riding  model. Uiso  
 values were fixed such that they were 1.2Ueq7 of their parent atom Ueq 
 for CH's and 1.5Ueq of their parent atom Ueq in case of methyl groups.
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5516(10) 0.1752(3) 0.3418(6) 0.053(2) Uani 1 d . . .
H1 H 0.5940 0.1460 0.4049 0.063 Uiso 1 d R . .
C2 C 0.6545(10) 0.1956(3) 0.3388(7) 0.062(2) Uani 1 d . . .
H2 H 0.7759 0.1833 0.3937 0.074 Uiso 1 d R . .
C3 C 0.5428(10) 0.2375(3) 0.2362(7) 0.0533(19) Uani 1 d . . .
H3 H 0.5734 0.2613 0.2088 0.064 Uiso 1 d R . .
C4 C 0.0788(9) 0.3252(3) 0.1847(6) 0.0485(18) Uani 1 d . . .
H4 H 0.0491 0.3166 0.2220 0.058 Uiso 1 d R . .
C5 C 0.0817(10) 0.3831(3) 0.1520(6) 0.056(2) Uani 1 d . . .
H5 H 0.0514 0.4209 0.1598 0.068 Uiso 1 d R . .
C6 C 0.1264(10) 0.3738(3) 0.1019(6) 0.0512(18) Uani 1 d . . .
H6 H 0.1419 0.4051 0.0724 0.061 Uiso 1 d R . .
C7 C -0.0521(10) 0.2219(3) -0.1697(6) 0.056(2) Uani 1 d . . .
H7 H -0.0506 0.2464 -0.2146 0.067 Uiso 1 d R . .
C8 C -0.1636(10) 0.1726(3) -0.2217(7) 0.056(2) Uani 1 d . . .
H8 H -0.2523 0.1554 -0.3095 0.068 Uiso 1 d R . .
C9 C -0.1188(9) 0.1517(3) -0.1194(6) 0.0518(19) Uani 1 d . . .
H9 H -0.1711 0.1173 -0.1230 0.062 Uiso 1 d R . .
C10 C -0.1754(9) 0.1638(3) 0.1054(6) 0.0387(15) Uani 1 d . . .
C11 C -0.3554(9) 0.1818(3) 0.0208(6) 0.0475(18) Uani 1 d . . .
H11 H -0.4149 0.2101 -0.0456 0.057 Uiso 1 calc R . .
C12 C -0.4455(10) 0.1596(3) 0.0324(6) 0.060(2) Uani 1 d . . .
H12 H -0.5636 0.1731 -0.0239 0.072 Uiso 1 calc R . .
C13 C -0.3570(10) 0.1151(3) 0.1320(7) 0.0490(17) Uani 1 d . . .
C14 C -0.1769(9) 0.0981(3) 0.2175(6) 0.0472(18) Uani 1 d . . .
H14 H -0.1158 0.0701 0.2848 0.057 Uiso 1 calc R . .
C15 C -0.0886(9) 0.1218(3) 0.2042(6) 0.0440(17) Uani 1 d . . .
H15 H 0.0312 0.1096 0.2622 0.053 Uiso 1 calc R . .
C16 C -0.6492(11) 0.1024(4) 0.0467(8) 0.077(3) Uani 1 d . . .
H16A H -0.6538 0.1133 0.0996 0.092 Uiso 1 calc R . .
H16B H -0.6948 0.1365 -0.0103 0.092 Uiso 1 calc R . .
C17 C -0.7681(12) 0.0486(4) -0.0365(8) 0.092(3) Uani 1 d . . .
H17A H -0.7664 0.0385 -0.0915 0.110 Uiso 1 calc R . .
H17B H -0.8942 0.0581 -0.0952 0.110 Uiso 1 calc R . .
C18 C -0.7036(13) -0.0050(4) 0.0478(9) 0.092(3) Uani 1 d . . .
H18A H -0.7139 0.0036 0.0980 0.110 Uiso 1 calc R . .
H18B H -0.7798 -0.0400 -0.0083 0.110 Uiso 1 calc R . .
C19 C -0.5077(14) -0.0182(4) 0.1410(10) 0.086(3) Uani 1 d . . .
H19A H -0.5000 -0.0304 0.0904 0.104 Uiso 1 calc R . .
H19B H -0.4632 -0.0515 0.1992 0.104 Uiso 1 calc R . .
C20 C -0.3871(12) 0.0374(4) 0.2245(7) 0.085(3) Uani 1 d . . .
H20A H -0.3897 0.0485 0.2786 0.102 Uiso 1 calc R . .
H20B H -0.2606 0.0281 0.2837 0.102 Uiso 1 calc R . .
C21 C 0.2947(12) 0.0171(3) 0.5078(7) 0.057(2) Uani 1 d . . .
C22 C 0.4523(12) 0.0602(4) 0.6021(8) 0.087(3) Uani 1 d . . .
H22A H 0.4428 0.0850 0.6431 0.130 Uiso 1 calc R . .
H22B H 0.4500 0.0855 0.5546 0.130 Uiso 1 calc R . .
H22C H 0.5660 0.0379 0.6695 0.130 Uiso 1 calc R . .
C23 C 0.2868(12) -0.0245(3) 0.4340(8) 0.084(3) Uani 1 d . . .
H23A H 0.1795 -0.0499 0.3758 0.126 Uiso 1 calc R . .
H23B H 0.3954 -0.0494 0.4962 0.126 Uiso 1 calc R . .
H23C H 0.2804 -0.0012 0.3824 0.126 Uiso 1 calc R . .
B1 B 0.2044(12) 0.2777(4) 0.0610(8) 0.0446(19) Uani 1 d . . .
H1B H 0.225(8) 0.301(2) 0.026(6) 0.054 Uiso 1 d . . .
N1 N 0.3863(7) 0.2017(2) 0.2480(4) 0.0426(14) Uani 1 d . . .
N2 N 0.3827(8) 0.2410(2) 0.1826(5) 0.0466(14) Uani 1 d . . .
N3 N 0.1244(7) 0.2840(2) 0.1577(4) 0.0374(12) Uani 1 d . . .
N4 N 0.1534(7) 0.3139(2) 0.1052(5) 0.0409(13) Uani 1 d . . .
N5 N 0.0140(7) 0.1886(2) -0.0107(5) 0.0418(13) Uani 1 d . . .
N6 N 0.0516(7) 0.2312(2) -0.0447(4) 0.0444(14) Uani 1 d . . .
N7 N -0.0958(7) 0.1889(2) 0.0866(5) 0.0466(14) Uani 1 d . . .
H7N H -0.1748 0.2104 0.0151 0.056 Uiso 1 calc R . .
N8 N -0.4543(9) 0.0892(3) 0.1368(6) 0.0681(19) Uani 1 d . . .
Cl1 Cl 0.1816(3) 0.08384(8) 0.19193(17) 0.0615(5) Uani 1 d . . .
Cl2 Cl 0.3128(3) 0.19730(8) 0.39106(15) 0.0563(5) Uani 1 d . . .
O1 O 0.1773(8) 0.0174(2) 0.4908(5) 0.0732(16) Uani 1 d . . .
Os1 Os 0.14334(3) 0.190995(11) 0.17262(2) 0.03863(11) Uani 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 0.0033 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'
B B 0.0013 0.0007 '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'
Os Os -1.2165 7.6030 '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'
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 C1 C2 111.5(6) . . ?
N1 C1 H1 124.1 . . ?
C2 C1 H1 124.5 . . ?
C1 C2 C3 104.9(7) . . ?
C1 C2 H2 128.3 . . ?
C3 C2 H2 126.8 . . ?
N2 C3 C2 108.4(7) . . ?
N2 C3 H3 124.6 . . ?
C2 C3 H3 126.9 . . ?
N3 C4 C5 109.7(6) . . ?
N3 C4 H4 124.9 . . ?
C5 C4 H4 125.3 . . ?
C6 C5 C4 105.2(6) . . ?
C6 C5 H5 127.9 . . ?
C4 C5 H5 126.8 . . ?
C5 C6 N4 109.5(6) . . ?
C5 C6 H6 124.8 . . ?
N4 C6 H6 125.7 . . ?
N6 C7 C8 108.9(6) . . ?
N6 C7 H7 125.0 . . ?
C8 C7 H7 126.1 . . ?
C7 C8 C9 105.4(6) . . ?
C7 C8 H8 127.2 . . ?
C9 C8 H8 127.4 . . ?
N5 C9 C8 109.0(6) . . ?
N5 C9 H9 124.3 . . ?
C8 C9 H9 126.7 . . ?
N7 C10 C15 123.8(6) . . ?
N7 C10 C11 118.3(6) . . ?
C15 C10 C11 117.9(6) . . ?
C12 C11 C10 122.5(6) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 119.1(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N8 C13 C14 122.7(6) . . ?
N8 C13 C12 118.9(7) . . ?
C14 C13 C12 118.3(7) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C17 C16 N8 110.6(7) . . ?
C17 C16 H16A 109.5 . . ?
N8 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N8 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.3(7) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 109.1(8) . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 C20 110.9(7) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N8 C20 C19 110.3(6) . . ?
N8 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N8 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O1 C21 C23 122.4(8) . . ?
O1 C21 C22 120.9(8) . . ?
C23 C21 C22 116.6(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 B1 N6 109.1(6) . . ?
N4 B1 N2 108.3(5) . . ?
N6 B1 N2 106.8(6) . . ?
N4 B1 H1B 116(4) . . ?
N6 B1 H1B 108(4) . . ?
N2 B1 H1B 108(4) . . ?
C1 N1 N2 105.8(6) . . ?
C1 N1 Os1 136.1(5) . . ?
N2 N1 Os1 117.8(4) . . ?
C3 N2 N1 109.5(5) . . ?
C3 N2 B1 130.7(6) . . ?
N1 N2 B1 119.7(6) . . ?
C4 N3 N4 107.1(5) . . ?
C4 N3 Os1 132.8(5) . . ?
N4 N3 Os1 120.0(4) . . ?
C6 N4 N3 108.5(5) . . ?
C6 N4 B1 132.4(6) . . ?
N3 N4 B1 119.1(5) . . ?
N6 N5 C9 106.3(5) . . ?
N6 N5 Os1 120.6(4) . . ?
C9 N5 Os1 133.1(5) . . ?
C7 N6 N5 110.4(5) . . ?
C7 N6 B1 131.2(6) . . ?
N5 N6 B1 118.4(5) . . ?
C10 N7 Os1 139.2(4) . . ?
C10 N7 H7N 110.4 . . ?
Os1 N7 H7N 110.4 . . ?
C13 N8 C20 124.5(7) . . ?
C13 N8 C16 126.9(6) . . ?
C20 N8 C16 108.3(7) . . ?
N7 Os1 N5 90.0(2) . . ?
N7 Os1 N3 88.8(2) . . ?
N5 Os1 N3 88.08(19) . . ?
N7 Os1 N1 172.9(2) . . ?
N5 Os1 N1 85.2(2) . . ?
N3 Os1 N1 85.8(2) . . ?
N7 Os1 Cl2 94.05(15) . . ?
N5 Os1 Cl2 175.53(15) . . ?
N3 Os1 Cl2 90.20(13) . . ?
N1 Os1 Cl2 90.62(13) . . ?
N7 Os1 Cl1 95.15(16) . . ?
N5 Os1 Cl1 90.55(15) . . ?
N3 Os1 Cl1 175.84(16) . . ?
N1 Os1 Cl1 90.17(15) . . ?
Cl2 Os1 Cl1 90.88(6) . . ?
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
C1 N1 1.334(8) . ?
C1 C2 1.372(10) . ?
C1 H1 0.9649 . ?
C2 C3 1.385(9) . ?
C2 H2 0.9579 . ?
C3 N2 1.341(18) . ?
C3 H3 0.9520 . ?
C4 N3 1.323(8) . ?
C4 C5 1.402(9) . ?
C4 H4 0.9649 . ?
C5 C6 1.340(19) . ?
C5 H5 0.9625 . ?
C6 N4 1.351(7) . ?
C6 H6 0.9547 . ?
C7 N6 1.343(7) . ?
C7 C8 1.372(9) . ?
C7 H7 0.9430 . ?
C8 C9 1.406(9) . ?
C8 H8 0.9658 . ?
C9 N5 1.369(7) . ?
C9 H9 0.9608 . ?
C10 N7 1.358(8) . ?
C10 C15 1.386(8) . ?
C10 C11 1.405(9) . ?
C11 C12 1.353(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(8) . ?
C12 H12 0.9300 . ?
C13 N8 1.377(19) . ?
C13 C14 1.396(9) . ?
C14 C15 1.369(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.486(10) . ?
C16 N8 1.494(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.497(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.491(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.522(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N8 1.489(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O1 1.213(20) . ?
C21 C23 1.487(10) . ?
C21 C22 1.487(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
B1 N4 1.524(9) . ?
B1 N6 1.536(9) . ?
B1 N2 1.555(9) . ?
B1 H1B 0.96(6) . ?
N1 N2 1.375(7) . ?
N1 Os1 2.095(5) . ?
N3 N4 1.362(7) . ?
N3 Os1 2.056(5) . ?
N5 N6 1.358(7) . ?
N5 Os1 2.055(5) . ?
N7 Os1 1.951(6) . ?
N7 H7N 0.8600 . ?
Cl1 Os1 2.3786(17) . ?
Cl2 Os1 2.3749(14) . ?
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 C1 C2 C3 0.3(8) . . . . ?
C1 C2 C3 N2 0.0(8) . . . . ?
N3 C4 C5 C6 1.4(8) . . . . ?
C4 C5 C6 N4 -1.1(8) . . . . ?
N6 C7 C8 C9 -1.0(8) . . . . ?
C7 C8 C9 N5 0.8(8) . . . . ?
N7 C10 C11 C12 -179.6(6) . . . . ?
C15 C10 C11 C12 -0.3(10) . . . . ?
C10 C11 C12 C13 -1.4(11) . . . . ?
C11 C12 C13 N8 -175.1(7) . . . . ?
C11 C12 C13 C14 2.5(10) . . . . ?
N8 C13 C14 C15 175.5(6) . . . . ?
C12 C13 C14 C15 -2.0(10) . . . . ?
C13 C14 C15 C10 0.3(10) . . . . ?
N7 C10 C15 C14 -179.8(6) . . . . ?
C11 C10 C15 C14 0.8(9) . . . . ?
N8 C16 C17 C18 59.9(10) . . . . ?
C16 C17 C18 C19 -57.1(11) . . . . ?
C17 C18 C19 C20 56.1(10) . . . . ?
C18 C19 C20 N8 -58.7(10) . . . . ?
C2 C1 N1 N2 -0.4(7) . . . . ?
C2 C1 N1 Os1 172.3(4) . . . . ?
C2 C3 N2 N1 -0.2(7) . . . . ?
C2 C3 N2 B1 -176.4(6) . . . . ?
C1 N1 N2 C3 0.4(7) . . . . ?
Os1 N1 N2 C3 -173.9(4) . . . . ?
C1 N1 N2 B1 177.1(6) . . . . ?
Os1 N1 N2 B1 2.8(7) . . . . ?
N4 B1 N2 C3 -127.7(7) . . . . ?
N6 B1 N2 C3 114.9(7) . . . . ?
N4 B1 N2 N1 56.4(7) . . . . ?
N6 B1 N2 N1 -61.0(7) . . . . ?
C5 C4 N3 N4 -1.2(7) . . . . ?
C5 C4 N3 Os1 -177.9(4) . . . . ?
C5 C6 N4 N3 0.4(8) . . . . ?
C5 C6 N4 B1 179.4(7) . . . . ?
C4 N3 N4 C6 0.5(7) . . . . ?
Os1 N3 N4 C6 177.8(4) . . . . ?
C4 N3 N4 B1 -178.6(6) . . . . ?
Os1 N3 N4 B1 -1.4(7) . . . . ?
N6 B1 N4 C6 -120.6(7) . . . . ?
N2 B1 N4 C6 123.5(7) . . . . ?
N6 B1 N4 N3 58.4(7) . . . . ?
N2 B1 N4 N3 -57.6(7) . . . . ?
C8 C9 N5 N6 -0.4(8) . . . . ?
C8 C9 N5 Os1 177.2(5) . . . . ?
C8 C7 N6 N5 0.8(8) . . . . ?
C8 C7 N6 B1 176.9(7) . . . . ?
C9 N5 N6 C7 -0.2(7) . . . . ?
Os1 N5 N6 C7 -178.2(4) . . . . ?
C9 N5 N6 B1 -176.9(6) . . . . ?
Os1 N5 N6 B1 5.1(8) . . . . ?
N4 B1 N6 C7 123.6(7) . . . . ?
N2 B1 N6 C7 -119.5(7) . . . . ?
N4 B1 N6 N5 -60.5(7) . . . . ?
N2 B1 N6 N5 56.4(8) . . . . ?
C15 C10 N7 Os1 -7.1(10) . . . . ?
C11 C10 N7 Os1 172.3(5) . . . . ?
C14 C13 N8 C20 -5.1(11) . . . . ?
C12 C13 N8 C20 172.4(7) . . . . ?
C14 C13 N8 C16 -177.4(7) . . . . ?
C12 C13 N8 C16 0.1(11) . . . . ?
C19 C20 N8 C13 -114.4(9) . . . . ?
C19 C20 N8 C16 59.1(9) . . . . ?
C17 C16 N8 C13 113.3(8) . . . . ?
C17 C16 N8 C20 -60.1(8) . . . . ?
C10 N7 Os1 N5 141.9(7) . . . . ?
C10 N7 Os1 N3 -130.0(7) . . . . ?
C10 N7 Os1 Cl2 -39.9(7) . . . . ?
C10 N7 Os1 Cl1 51.4(7) . . . . ?
N6 N5 Os1 N7 126.5(5) . . . . ?
C9 N5 Os1 N7 -50.8(6) . . . . ?
N6 N5 Os1 N3 37.7(5) . . . . ?
C9 N5 Os1 N3 -139.6(6) . . . . ?
N6 N5 Os1 N1 -48.3(5) . . . . ?
C9 N5 Os1 N1 134.4(6) . . . . ?
N6 N5 Os1 Cl1 -138.4(5) . . . . ?
C9 N5 Os1 Cl1 44.3(6) . . . . ?
C4 N3 Os1 N7 46.6(6) . . . . ?
N4 N3 Os1 N7 -129.7(4) . . . . ?
C4 N3 Os1 N5 136.7(6) . . . . ?
N4 N3 Os1 N5 -39.7(4) . . . . ?
C4 N3 Os1 N1 -138.0(6) . . . . ?
N4 N3 Os1 N1 45.6(4) . . . . ?
C4 N3 Os1 Cl2 -47.4(5) . . . . ?
N4 N3 Os1 Cl2 136.2(4) . . . . ?
C1 N1 Os1 N5 -129.0(6) . . . . ?
N2 N1 Os1 N5 43.0(4) . . . . ?
C1 N1 Os1 N3 142.6(6) . . . . ?
N2 N1 Os1 N3 -45.4(4) . . . . ?
C1 N1 Os1 Cl2 52.4(6) . . . . ?
N2 N1 Os1 Cl2 -135.6(4) . . . . ?
C1 N1 Os1 Cl1 -38.5(6) . . . . ?
N2 N1 Os1 Cl1 133.5(4) . . . . ?
