#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/38/4313807.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_4313807
loop_
_publ_author_name
'Brian K. Bennett'
'Erik Saganic'
'Scott Lovell'
'Werner Kaminsky'
'Amanda Samuel'
'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
;
 Osmium Phosphiniminato Complexes: Synthesis, Protonation, Structure, and
 Redox-Coupled Hydrolytic Scission of N-P Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4127
_journal_page_last               4134
_journal_paper_doi               10.1021/ic026260u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C27 H26 B Cl1 N7 Os P+ OTf-'
_chemical_formula_sum            'C28 H26 B Cl F3 N7 O3 Os P S'
_chemical_formula_weight         900.50
_chemical_name_systematic
;
  ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.467(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0427(8)
_cell_length_b                   9.8788(2)
_cell_length_c                   19.5069(8)
_cell_measurement_reflns_used    625
_cell_measurement_temperature    161(2)
_cell_volume                     3351.0(2)
_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    SIR-92
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            164702
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.4632
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+5.6844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                6576
_reflns_number_total             9614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026260u_2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+5.6844P] 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^)+(0.0471P)^2^+5.6844P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_email' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_formula_sum        'C28 H26 B Cl1 F3 N7 O3 Os P S'
_cod_database_code               4313807
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2768(4) 0.1956(6) 0.8368(4) 0.0332(15) Uani 1 d . . .
H1 H 0.2713 0.1233 0.8680 0.037 Uiso 1 d R . .
C2 C 0.2184(4) 0.2796(7) 0.8015(4) 0.0382(17) Uani 1 d . . .
H2 H 0.1667 0.2824 0.8060 0.042 Uiso 1 d R . .
C3 C 0.2525(4) 0.3624(6) 0.7609(4) 0.0327(15) Uani 1 d . . .
H3 H 0.2258 0.4295 0.7279 0.036 Uiso 1 d R . .
C4 C 0.5207(4) 0.4378(6) 0.9277(4) 0.0299(14) Uani 1 d . . .
H4 H 0.5472 0.4020 0.9734 0.033 Uiso 1 d R . .
C5 C 0.5211(4) 0.5712(6) 0.9076(4) 0.0300(14) Uani 1 d . . .
H5 H 0.5469 0.6449 0.9364 0.033 Uiso 1 d R . .
C6 C 0.4775(4) 0.5779(6) 0.8379(4) 0.0363(16) Uani 1 d . . .
H6 H 0.4679 0.6581 0.8091 0.040 Uiso 1 d R . .
C7 C 0.4942(4) 0.0933(7) 0.7193(3) 0.0327(15) Uani 1 d . . .
H7 H 0.5170 0.0064 0.7335 0.036 Uiso 1 d R . .
C8 C 0.4886(4) 0.1532(7) 0.6539(4) 0.0347(15) Uani 1 d . . .
H8 H 0.5058 0.1182 0.6149 0.038 Uiso 1 d R . .
C9 C 0.4515(4) 0.2749(6) 0.6567(4) 0.0322(15) Uani 1 d . . .
H9 H 0.4387 0.3407 0.6192 0.035 Uiso 1 d R . .
C10 C 0.6964(4) 0.2517(6) 0.9832(3) 0.0295(14) Uani 1 d . . .
C11 C 0.6706(4) 0.2499(7) 1.0444(4) 0.0363(16) Uani 1 d . . .
H11 H 0.6268 0.1963 1.0463 0.040 Uiso 1 d R . .
C12 C 0.7094(4) 0.3259(8) 1.1026(4) 0.0463(19) Uani 1 d . . .
H12 H 0.6917 0.3294 1.1448 0.051 Uiso 1 d R . .
C13 C 0.7741(5) 0.4002(7) 1.0998(4) 0.048(2) Uani 1 d . . .
H13 H 0.8020 0.4509 1.1405 0.053 Uiso 1 d R . .
C14 C 0.7996(4) 0.4002(7) 1.0395(4) 0.0407(17) Uani 1 d . . .
H14 H 0.8442 0.4520 1.0382 0.045 Uiso 1 d R . .
C15 C 0.7607(4) 0.3270(6) 0.9799(4) 0.0349(15) Uani 1 d . . .
H15 H 0.7777 0.3270 0.9373 0.038 Uiso 1 d R . .
C16 C 0.7009(4) -0.0180(7) 0.9264(4) 0.0331(15) Uani 1 d . . .
C17 C 0.7708(4) -0.0296(8) 0.9767(4) 0.048(2) Uani 1 d . . .
H17 H 0.7951 0.0498 1.0010 0.053 Uiso 1 d R . .
C18 C 0.8053(6) -0.1534(11) 0.9921(6) 0.072(3) Uani 1 d . . .
H18 H 0.8521 -0.1620 1.0293 0.080 Uiso 1 d R . .
C19 C 0.7709(7) -0.2653(11) 0.9566(7) 0.084(4) Uani 1 d . . .
H19 H 0.7975 -0.3503 0.9655 0.092 Uiso 1 d R . .
C20 C 0.7016(6) -0.2575(8) 0.9069(6) 0.061(3) Uani 1 d . . .
H20 H 0.6779 -0.3381 0.8834 0.068 Uiso 1 d R . .
C21 C 0.6660(5) -0.1324(7) 0.8908(5) 0.047(2) Uani 1 d . . .
H21 H 0.6177 -0.1250 0.8554 0.051 Uiso 1 d R . .
C22 C 0.6590(3) 0.2140(6) 0.8285(3) 0.0264(13) Uani 1 d . . .
C23 C 0.6888(4) 0.1413(7) 0.7814(4) 0.0358(16) Uani 1 d . . .
H23 H 0.7076 0.0512 0.7936 0.039 Uiso 1 d R . .
C24 C 0.6937(5) 0.1985(8) 0.7183(4) 0.0453(19) Uani 1 d . . .
H24 H 0.7131 0.1473 0.6850 0.050 Uiso 1 d R . .
C25 C 0.6688(5) 0.3298(7) 0.7019(4) 0.0444(18) Uani 1 d . . .
H25 H 0.6726 0.3698 0.6581 0.049 Uiso 1 d R . .
C26 C 0.6397(4) 0.4059(7) 0.7488(4) 0.0401(17) Uani 1 d . . .
H26 H 0.6226 0.4970 0.7368 0.044 Uiso 1 d R . .
C27 C 0.6353(4) 0.3486(6) 0.8115(4) 0.0325(14) Uani 1 d . . .
H27 H 0.6157 0.4006 0.8444 0.036 Uiso 1 d R . .
C28 C 0.5647(6) -0.2400(10) 0.6005(7) 0.081(3) Uani 1 d . . .
B1 B 0.3934(4) 0.3974(7) 0.7493(4) 0.0270(15) Uani 1 d . . .
H1B H 0.3758 0.4775 0.7095 0.030 Uiso 1 d R . .
F1 F 0.6254(4) -0.3256(7) 0.6195(4) 0.106(2) Uani 1 d . . .
F2 F 0.5953(4) -0.1165(6) 0.6100(5) 0.110(3) Uani 1 d . . .
F3 F 0.5332(5) -0.2587(9) 0.5296(4) 0.125(3) Uani 1 d . . .
N1 N 0.3426(3) 0.2237(5) 0.8210(3) 0.0271(11) Uani 1 d . . .
N2 N 0.3273(3) 0.3297(5) 0.7728(3) 0.0293(11) Uani 1 d . . .
N3 N 0.4780(3) 0.3647(5) 0.8736(3) 0.0258(11) Uani 1 d . . .
N4 N 0.4502(3) 0.4513(5) 0.8178(3) 0.0267(11) Uani 1 d . . .
N5 N 0.4640(3) 0.1749(5) 0.7600(3) 0.0275(11) Uani 1 d . . .
N6 N 0.4364(3) 0.2873(5) 0.7199(3) 0.0264(11) Uani 1 d . . .
N7 N 0.5606(3) 0.1052(5) 0.9082(3) 0.0263(11) Uani 1 d . . .
H7N H 0.5598 0.0332 0.9410 0.029 Uiso 1 d R . .
O1 O 0.4377(3) -0.1731(5) 0.6220(3) 0.0605(16) Uani 1 d . . .
O2 O 0.4773(4) -0.4061(6) 0.6362(4) 0.083(2) Uani 1 d . . .
O3 O 0.5442(4) -0.2404(7) 0.7226(3) 0.0732(19) Uani 1 d . . .
Os1 Os 0.453754(13) 0.16109(2) 0.861196(13) 0.02219(8) Uani 1 d . . .
P1 P 0.65060(9) 0.14040(15) 0.91015(9) 0.0256(3) Uani 1 d . . .
S1 S 0.49789(12) -0.26839(19) 0.65095(12) 0.0469(5) Uani 1 d . . .
Cl1 Cl 0.42935(9) 0.15001(14) 0.97336(8) 0.0285(3) Uani 1 d . . .
Cl2 Cl 0.42196(9) -0.06670(14) 0.84220(9) 0.0294(3) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 111.7(6) . . ?
C1 C2 C3 104.1(6) . . ?
N2 C3 C2 109.6(6) . . ?
N3 C4 C5 109.8(6) . . ?
C4 C5 C6 106.3(6) . . ?
N4 C6 C5 107.9(6) . . ?
N5 C7 C8 110.2(6) . . ?
C9 C8 C7 104.6(6) . . ?
N6 C9 C8 109.6(6) . . ?
C11 C10 C15 121.2(6) . . ?
C11 C10 P1 118.6(5) . . ?
C15 C10 P1 119.9(5) . . ?
C12 C11 C10 119.0(7) . . ?
C11 C12 C13 120.0(7) . . ?
C14 C13 C12 120.6(7) . . ?
C13 C14 C15 120.4(7) . . ?
C14 C15 C10 118.8(7) . . ?
C17 C16 C21 119.7(7) . . ?
C17 C16 P1 121.4(6) . . ?
C21 C16 P1 118.8(5) . . ?
C18 C17 C16 120.4(9) . . ?
C19 C18 C17 119.6(10) . . ?
C18 C19 C20 121.4(8) . . ?
C19 C20 C21 119.4(9) . . ?
C16 C21 C20 119.4(9) . . ?
C23 C22 C27 118.8(6) . . ?
C23 C22 P1 121.3(5) . . ?
C27 C22 P1 119.9(5) . . ?
C24 C23 C22 120.6(7) . . ?
C23 C24 C25 119.9(7) . . ?
C24 C25 C26 120.8(7) . . ?
C27 C26 C25 119.1(7) . . ?
C26 C27 C22 120.9(6) . . ?
F2 C28 F1 105.1(9) . . ?
F2 C28 F3 108.1(9) . . ?
F1 C28 F3 106.3(10) . . ?
F2 C28 S1 112.7(8) . . ?
F1 C28 S1 111.7(7) . . ?
F3 C28 S1 112.4(8) . . ?
N6 B1 N2 108.2(5) . . ?
N6 B1 N4 106.4(5) . . ?
N2 B1 N4 106.3(5) . . ?
C1 N1 N2 106.5(5) . . ?
C1 N1 Os1 133.8(5) . . ?
N2 N1 Os1 119.2(4) . . ?
C3 N2 N1 108.0(5) . . ?
C3 N2 B1 131.7(5) . . ?
N1 N2 B1 119.9(5) . . ?
C4 N3 N4 107.5(5) . . ?
C4 N3 Os1 132.7(4) . . ?
N4 N3 Os1 119.7(4) . . ?
C6 N4 N3 108.5(5) . . ?
C6 N4 B1 132.1(5) . . ?
N3 N4 B1 119.3(5) . . ?
C7 N5 N6 107.0(5) . . ?
C7 N5 Os1 133.5(4) . . ?
N6 N5 Os1 119.6(4) . . ?
C9 N6 N5 108.6(5) . . ?
C9 N6 B1 131.2(5) . . ?
N5 N6 B1 120.2(5) . . ?
P1 N7 Os1 141.5(3) . . ?
N7 Os1 N5 98.0(2) . . ?
N7 Os1 N1 175.1(2) . . ?
N5 Os1 N1 86.7(2) . . ?
N7 Os1 N3 93.9(2) . . ?
N5 Os1 N3 88.7(2) . . ?
N1 Os1 N3 84.6(2) . . ?
N7 Os1 Cl2 88.42(15) . . ?
N5 Os1 Cl2 89.58(14) . . ?
N1 Os1 Cl2 93.24(14) . . ?
N3 Os1 Cl2 177.26(14) . . ?
N7 Os1 Cl1 87.51(16) . . ?
N5 Os1 Cl1 174.50(14) . . ?
N1 Os1 Cl1 87.87(15) . . ?
N3 Os1 Cl1 91.32(15) . . ?
Cl2 Os1 Cl1 90.22(5) . . ?
N7 P1 C22 112.4(3) . . ?
N7 P1 C16 105.6(3) . . ?
C22 P1 C16 110.6(3) . . ?
N7 P1 C10 112.6(3) . . ?
C22 P1 C10 108.8(3) . . ?
C16 P1 C10 106.7(3) . . ?
O2 S1 O1 114.8(4) . . ?
O2 S1 O3 115.5(4) . . ?
O1 S1 O3 115.8(4) . . ?
O2 S1 C28 102.7(5) . . ?
O1 S1 C28 103.5(4) . . ?
O3 S1 C28 101.7(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 1.333(8) . ?
C1 C2 1.374(9) . ?
C2 C3 1.391(10) . ?
C3 N2 1.346(8) . ?
C4 N3 1.340(8) . ?
C4 C5 1.375(9) . ?
C5 C6 1.380(10) . ?
C6 N4 1.363(8) . ?
C7 N5 1.344(8) . ?
C7 C8 1.386(9) . ?
C8 C9 1.384(9) . ?
C9 N6 1.338(8) . ?
C10 C11 1.393(10) . ?
C10 C15 1.394(9) . ?
C10 P1 1.815(7) . ?
C11 C12 1.385(10) . ?
C12 C13 1.393(11) . ?
C13 C14 1.374(12) . ?
C14 C15 1.389(10) . ?
C16 C17 1.380(10) . ?
C16 C21 1.386(10) . ?
C16 P1 1.795(7) . ?
C17 C18 1.369(11) . ?
C18 C19 1.363(16) . ?
C19 C20 1.366(15) . ?
C20 C21 1.390(11) . ?
C22 C23 1.382(9) . ?
C22 C27 1.409(9) . ?
C22 P1 1.794(6) . ?
C23 C24 1.378(10) . ?
C24 C25 1.381(10) . ?
C25 C26 1.391(10) . ?
C26 C27 1.369(9) . ?
C28 F2 1.330(12) . ?
C28 F1 1.355(11) . ?
C28 F3 1.362(14) . ?
C28 S1 1.770(11) . ?
B1 N6 1.533(9) . ?
B1 N2 1.540(9) . ?
B1 N4 1.545(9) . ?
N1 N2 1.385(7) . ?
N1 Os1 2.044(5) . ?
N3 N4 1.369(7) . ?
N3 Os1 2.059(5) . ?
N5 N6 1.374(7) . ?
N5 Os1 2.036(5) . ?
N7 P1 1.652(5) . ?
N7 Os1 1.979(5) . ?
O1 S1 1.434(6) . ?
O2 S1 1.420(7) . ?
O3 S1 1.452(6) . ?
Os1 Cl2 2.3274(14) . ?
Os1 Cl1 2.3466(15) . ?
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
_geom_hbond_site_symmetry_A
N7 H7N Cl1 0.96 2.44 3.392(5) 174.7 3_657
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 1.0(8) . . . . ?
C1 C2 C3 N2 -1.0(8) . . . . ?
N3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 N4 1.5(7) . . . . ?
N5 C7 C8 C9 -1.4(8) . . . . ?
C7 C8 C9 N6 0.4(8) . . . . ?
C15 C10 C11 C12 0.8(10) . . . . ?
P1 C10 C11 C12 174.6(5) . . . . ?
C10 C11 C12 C13 -1.4(11) . . . . ?
C11 C12 C13 C14 0.7(11) . . . . ?
C12 C13 C14 C15 0.7(11) . . . . ?
C13 C14 C15 C10 -1.3(10) . . . . ?
C11 C10 C15 C14 0.5(10) . . . . ?
P1 C10 C15 C14 -173.2(5) . . . . ?
C21 C16 C17 C18 -0.6(12) . . . . ?
P1 C16 C17 C18 174.9(7) . . . . ?
C16 C17 C18 C19 1.0(14) . . . . ?
C17 C18 C19 C20 -1.5(16) . . . . ?
C18 C19 C20 C21 1.6(14) . . . . ?
C17 C16 C21 C20 0.7(11) . . . . ?
P1 C16 C21 C20 -175.0(6) . . . . ?
C19 C20 C21 C16 -1.1(12) . . . . ?
C27 C22 C23 C24 -1.4(10) . . . . ?
P1 C22 C23 C24 178.9(6) . . . . ?
C22 C23 C24 C25 0.2(12) . . . . ?
C23 C24 C25 C26 0.8(12) . . . . ?
C24 C25 C26 C27 -0.6(12) . . . . ?
C25 C26 C27 C22 -0.6(11) . . . . ?
C23 C22 C27 C26 1.6(10) . . . . ?
P1 C22 C27 C26 -178.7(5) . . . . ?
C2 C1 N1 N2 -0.6(7) . . . . ?
C2 C1 N1 Os1 170.6(5) . . . . ?
C2 C3 N2 N1 0.7(7) . . . . ?
C2 C3 N2 B1 -172.0(6) . . . . ?
C1 N1 N2 C3 -0.1(7) . . . . ?
Os1 N1 N2 C3 -172.8(4) . . . . ?
C1 N1 N2 B1 173.7(5) . . . . ?
Os1 N1 N2 B1 0.9(7) . . . . ?
N6 B1 N2 C3 -132.7(7) . . . . ?
N4 B1 N2 C3 113.3(7) . . . . ?
N6 B1 N2 N1 55.3(7) . . . . ?
N4 B1 N2 N1 -58.6(7) . . . . ?
C5 C4 N3 N4 -0.1(7) . . . . ?
C5 C4 N3 Os1 177.1(4) . . . . ?
C5 C6 N4 N3 -1.5(7) . . . . ?
C5 C6 N4 B1 174.0(6) . . . . ?
C4 N3 N4 C6 1.0(7) . . . . ?
Os1 N3 N4 C6 -176.6(4) . . . . ?
C4 N3 N4 B1 -175.2(5) . . . . ?
Os1 N3 N4 B1 7.2(7) . . . . ?
N6 B1 N4 C6 123.2(7) . . . . ?
N2 B1 N4 C6 -121.6(7) . . . . ?
N6 B1 N4 N3 -61.7(7) . . . . ?
N2 B1 N4 N3 53.6(7) . . . . ?
C8 C7 N5 N6 1.8(7) . . . . ?
C8 C7 N5 Os1 -178.0(4) . . . . ?
C8 C9 N6 N5 0.7(7) . . . . ?
C8 C9 N6 B1 -176.7(6) . . . . ?
C7 N5 N6 C9 -1.5(7) . . . . ?
Os1 N5 N6 C9 178.4(4) . . . . ?
C7 N5 N6 B1 176.2(5) . . . . ?
Os1 N5 N6 B1 -4.0(7) . . . . ?
N2 B1 N6 C9 123.3(7) . . . . ?
N4 B1 N6 C9 -122.7(7) . . . . ?
N2 B1 N6 N5 -53.8(7) . . . . ?
N4 B1 N6 N5 60.2(7) . . . . ?
P1 N7 Os1 N5 44.0(5) . . . . ?
P1 N7 Os1 N1 -117(2) . . . . ?
P1 N7 Os1 N3 -45.2(5) . . . . ?
P1 N7 Os1 Cl2 133.4(5) . . . . ?
P1 N7 Os1 Cl1 -136.3(5) . . . . ?
C7 N5 Os1 N7 47.3(6) . . . . ?
N6 N5 Os1 N7 -132.5(4) . . . . ?
C7 N5 Os1 N1 -134.3(6) . . . . ?
N6 N5 Os1 N1 45.9(4) . . . . ?
C7 N5 Os1 N3 141.1(6) . . . . ?
N6 N5 Os1 N3 -38.7(4) . . . . ?
C7 N5 Os1 Cl2 -41.0(6) . . . . ?
N6 N5 Os1 Cl2 139.2(4) . . . . ?
C7 N5 Os1 Cl1 -129.0(13) . . . . ?
N6 N5 Os1 Cl1 51.2(17) . . . . ?
C1 N1 Os1 N7 -53(2) . . . . ?
N2 N1 Os1 N7 117(2) . . . . ?
C1 N1 Os1 N5 145.6(6) . . . . ?
N2 N1 Os1 N5 -44.0(4) . . . . ?
C1 N1 Os1 N3 -125.4(6) . . . . ?
N2 N1 Os1 N3 44.9(4) . . . . ?
C1 N1 Os1 Cl2 56.2(6) . . . . ?
N2 N1 Os1 Cl2 -133.4(4) . . . . ?
C1 N1 Os1 Cl1 -33.9(6) . . . . ?
N2 N1 Os1 Cl1 136.5(4) . . . . ?
C4 N3 Os1 N7 -41.9(6) . . . . ?
N4 N3 Os1 N7 135.0(4) . . . . ?
C4 N3 Os1 N5 -139.8(6) . . . . ?
N4 N3 Os1 N5 37.1(4) . . . . ?
C4 N3 Os1 N1 133.4(6) . . . . ?
N4 N3 Os1 N1 -49.7(4) . . . . ?
C4 N3 Os1 Cl2 170(3) . . . . ?
N4 N3 Os1 Cl2 -13(3) . . . . ?
C4 N3 Os1 Cl1 45.7(6) . . . . ?
N4 N3 Os1 Cl1 -137.4(4) . . . . ?
Os1 N7 P1 C22 -25.6(6) . . . . ?
Os1 N7 P1 C16 -146.2(5) . . . . ?
Os1 N7 P1 C10 97.7(5) . . . . ?
C23 C22 P1 N7 -107.1(6) . . . . ?
C27 C22 P1 N7 73.2(6) . . . . ?
C23 C22 P1 C16 10.6(6) . . . . ?
C27 C22 P1 C16 -169.1(5) . . . . ?
C23 C22 P1 C10 127.5(6) . . . . ?
C27 C22 P1 C10 -52.2(6) . . . . ?
C17 C16 P1 N7 -133.4(6) . . . . ?
C21 C16 P1 N7 42.2(6) . . . . ?
C17 C16 P1 C22 104.8(6) . . . . ?
C21 C16 P1 C22 -79.6(6) . . . . ?
C17 C16 P1 C10 -13.4(7) . . . . ?
C21 C16 P1 C10 162.2(5) . . . . ?
C11 C10 P1 N7 27.5(6) . . . . ?
C15 C10 P1 N7 -158.6(5) . . . . ?
C11 C10 P1 C22 152.8(5) . . . . ?
C15 C10 P1 C22 -33.3(6) . . . . ?
C11 C10 P1 C16 -87.9(5) . . . . ?
C15 C10 P1 C16 86.0(6) . . . . ?
F2 C28 S1 O2 -176.4(8) . . . . ?
F1 C28 S1 O2 -58.3(10) . . . . ?
F3 C28 S1 O2 61.1(8) . . . . ?
F2 C28 S1 O1 63.8(9) . . . . ?
F1 C28 S1 O1 -178.1(8) . . . . ?
F3 C28 S1 O1 -58.7(8) . . . . ?
F2 C28 S1 O3 -56.6(9) . . . . ?
F1 C28 S1 O3 61.5(10) . . . . ?
F3 C28 S1 O3 -179.1(7) . . . . ?
