#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:21:00 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129671.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_4129671
loop_
_publ_author_name
'Pinkowicz, Dawid'
'Southerland, Heather I.'
'Avendaño, Carolina'
'Prosvirin, Andrey'
'Sanders, Codi'
'Wernsdorfer, Wolfgang'
'Pedersen, Kasper S.'
'Dreiser, Jan'
'Clérac, Rodolphe'
'Nehrkorn, Joscha'
'Simeoni, Giovanna G.'
'Schnegg, Alexander'
'Holldack, Karsten'
'Dunbar, Kim R.'
_publ_section_title
;
 Cyanide Single-Molecule Magnets Exhibiting Solvent Dependent Reversible
 "On" and "Off" Exchange Bias Behavior.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14406
_journal_page_last               14422
_journal_paper_doi               10.1021/jacs.5b09378
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C114 H90 N9 O Os P6'
_chemical_formula_weight         1977.97
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.807(6)
_cell_length_b                   20.467(5)
_cell_length_c                   19.353(5)
_cell_measurement_temperature    110(2)
_cell_volume                     9430(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63883
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0296
_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)+(0.0227P)²+14.8106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                6213
_reflns_number_total             8024
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja5b09378_si_007.cif
_cod_data_source_block           cs496_xprep
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4129671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'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
Os1 Os 1.0000 0.227950(8) 1.2500 0.01625(6) Uani 1 2 d S
P1 P 0.78521(4) -0.06648(4) 0.98408(5) 0.0219(2) Uani 1 1 d .
P2 P 0.77828(4) 0.03798(4) 0.87866(5) 0.0235(2) Uani 1 1 d .
P3 P 0.96540(4) 0.29436(4) 0.81470(4) 0.0202(2) Uani 1 1 d .
N1 N 0.78032(12) -0.03294(13) 0.91105(14) 0.0232(7) Uani 1 1 d .
N2 N 1.0000 0.27101(18) 0.7500 0.0253(9) Uani 1 2 d S
N3 N 0.86747(13) 0.22629(14) 1.21693(16) 0.0298(7) Uani 1 1 d .
N4 N 1.01985(12) 0.11200(15) 1.14110(15) 0.0273(7) Uani 1 1 d .
N5 N 0.98225(12) 0.33941(14) 1.36549(16) 0.0286(7) Uani 1 1 d .
C1 C 0.8699(2) 0.0650(2) 1.1432(2) 0.0482(12) Uani 1 1 d .
H1 H 0.8874 0.0933 1.1741 0.058 Uiso 1 1 calc R
C2 C 0.90112(19) 0.0341(2) 1.0928(2) 0.0442(11) Uani 1 1 d .
H25 H 0.9397 0.0408 1.0905 0.053 Uiso 1 1 calc R
C3 C 0.87530(16) -0.00666(18) 1.04615(19) 0.0337(9) Uani 1 1 d .
H26 H 0.8964 -0.0269 1.0118 0.040 Uiso 1 1 calc R
C4 C 0.81717(15) -0.01774(17) 1.05016(18) 0.0264(8) Uani 1 1 d .
C5 C 0.71871(14) 0.04461(17) 0.82225(18) 0.0257(8) Uani 1 1 d .
C6 C 0.70375(15) -0.01029(19) 0.78432(19) 0.0308(9) Uani 1 1 d .
H17 H 0.7220 -0.0498 0.7919 0.037 Uiso 1 1 calc R
C7 C 0.66132(16) -0.0061(2) 0.7350(2) 0.0379(10) Uani 1 1 d .
H14 H 0.6518 -0.0425 0.7087 0.045 Uiso 1 1 calc R
C8 C 0.63362(17) 0.0521(2) 0.7253(2) 0.0433(11) Uani 1 1 d .
H2 H 0.6050 0.0547 0.6928 0.052 Uiso 1 1 calc R
C9 C 0.61118(16) -0.13233(18) 1.05632(19) 0.0311(9) Uani 1 1 d .
H3 H 0.5758 -0.1460 1.0705 0.037 Uiso 1 1 calc R
C10 C 0.61626(15) -0.08986(19) 1.00174(19) 0.0340(9) Uani 1 1 d .
H30 H 0.5843 -0.0744 0.9795 0.041 Uiso 1 1 calc R
C11 C 0.66903(15) -0.07005(18) 0.97981(18) 0.0289(9) Uani 1 1 d .
H29 H 0.6724 -0.0419 0.9423 0.035 Uiso 1 1 calc R
C12 C 0.71679(14) -0.09201(16) 1.01341(17) 0.0217(8) Uani 1 1 d .
C13 C 0.82782(13) -0.13814(17) 0.97621(17) 0.0224(8) Uani 1 1 d .
C14 C 0.83756(14) -0.16670(17) 0.91237(18) 0.0255(8) Uani 1 1 d .
H8 H 0.8227 -0.1478 0.8727 0.031 Uiso 1 1 calc R
C15 C 0.86921(14) -0.22300(18) 0.9073(2) 0.0302(9) Uani 1 1 d .
H7 H 0.8755 -0.2419 0.8642 0.036 Uiso 1 1 calc R
C16 C 0.89158(15) -0.25137(19) 0.9657(2) 0.0355(10) Uani 1 1 d .
H4 H 0.9125 -0.2896 0.9622 0.043 Uiso 1 1 calc R
C17 C 0.88291(15) -0.22291(19) 1.0291(2) 0.0343(9) Uani 1 1 d .
H6 H 0.8987 -0.2417 1.0683 0.041 Uiso 1 1 calc R
C18 C 0.85138(14) -0.16722(18) 1.03530(19) 0.0288(9) Uani 1 1 d .
H5 H 0.8456 -0.1487 1.0786 0.035 Uiso 1 1 calc R
C19 C 0.77517(15) 0.10265(17) 0.94071(18) 0.0273(8) Uani 1 1 d .
C20 C 0.82322(17) 0.13633(19) 0.9599(2) 0.0396(10) Uani 1 1 d .
H13 H 0.8566 0.1296 0.9359 0.047 Uiso 1 1 calc R
C21 C 0.82191(19) 0.1801(2) 1.0147(2) 0.0518(13) Uani 1 1 d .
H9 H 0.8544 0.2022 1.0277 0.062 Uiso 1 1 calc R
C22 C 0.77255(19) 0.1908(2) 1.0495(2) 0.0529(13) Uani 1 1 d .
H12 H 0.7716 0.2202 1.0861 0.063 Uiso 1 1 calc R
C23 C 0.72434(18) 0.1581(2) 1.0306(2) 0.0427(11) Uani 1 1 d .
H10 H 0.6910 0.1660 1.0541 0.051 Uiso 1 1 calc R
C24 C 0.72533(16) 0.11378(19) 0.9768(2) 0.0344(9) Uani 1 1 d .
H11 H 0.6928 0.0914 0.9646 0.041 Uiso 1 1 calc R
C25 C 0.64762(18) 0.1063(2) 0.7630(2) 0.0462(12) Uani 1 1 d .
H15 H 0.6281 0.1452 0.7564 0.055 Uiso 1 1 calc R
C26 C 0.69066(16) 0.10337(19) 0.8108(2) 0.0374(10) Uani 1 1 d .
H16 H 0.7009 0.1406 0.8353 0.045 Uiso 1 1 calc R
C27 C 0.83846(14) 0.04991(16) 0.82462(17) 0.0224(8) Uani 1 1 d .
C28 C 0.88166(14) 0.00487(17) 0.82512(18) 0.0237(8) Uani 1 1 d .
H22 H 0.8809 -0.0298 0.8562 0.028 Uiso 1 1 calc R
C29 C 0.92575(15) 0.01130(18) 0.77967(19) 0.0294(9) Uani 1 1 d .
H21 H 0.9548 -0.0191 0.7798 0.035 Uiso 1 1 calc R
C30 C 0.92688(14) 0.06307(18) 0.73379(17) 0.0277(9) Uani 1 1 d .
H20 H 0.9565 0.0670 0.7027 0.033 Uiso 1 1 calc R
C31 C 0.88464(15) 0.10877(18) 0.73366(18) 0.0290(9) Uani 1 1 d .
H19 H 0.8861 0.1438 0.7031 0.035 Uiso 1 1 calc R
C32 C 0.84016(15) 0.10272(18) 0.77870(19) 0.0296(9) Uani 1 1 d .
H18 H 0.8114 0.1335 0.7786 0.036 Uiso 1 1 calc R
C33 C 0.8130(2) 0.0541(2) 1.1479(2) 0.0489(12) Uani 1 1 d .
H24 H 0.7923 0.0750 1.1821 0.059 Uiso 1 1 calc R
C34 C 0.78621(19) 0.01199(19) 1.1018(2) 0.0385(10) Uani 1 1 d .
H23 H 0.7479 0.0040 1.1057 0.046 Uiso 1 1 calc R
C35 C 0.71084(15) -0.13422(17) 1.06897(19) 0.0298(9) Uani 1 1 d .
H28 H 0.7426 -0.1489 1.0923 0.036 Uiso 1 1 calc R
C36 C 0.65826(16) -0.15473(18) 1.0902(2) 0.0321(9) Uani 1 1 d .
H27 H 0.6547 -0.1835 1.1271 0.039 Uiso 1 1 calc R
C37 C 0.98641(15) 0.14391(19) 0.98586(19) 0.0337(10) Uani 1 1 d .
H31 H 0.9910 0.1128 1.0204 0.040 Uiso 1 1 calc R
C38 C 0.97535(15) 0.20759(19) 1.00343(18) 0.0303(9) Uani 1 1 d .
H40 H 0.9716 0.2192 1.0497 0.036 Uiso 1 1 calc R
C39 C 0.96982(14) 0.25432(17) 0.95278(18) 0.0253(8) Uani 1 1 d .
H33 H 0.9623 0.2974 0.9649 0.030 Uiso 1 1 calc R
C40 C 0.97537(13) 0.23742(16) 0.88331(16) 0.0186(7) Uani 1 1 d .
C41 C 0.89125(14) 0.29360(17) 0.79657(19) 0.0249(8) Uani 1 1 d .
C42 C 0.85251(16) 0.2942(2) 0.8503(2) 0.0492(12) Uani 1 1 d .
H37 H 0.8650 0.2972 0.8957 0.059 Uiso 1 1 calc R
C43 C 0.79571(17) 0.2903(2) 0.8368(3) 0.0568(14) Uani 1 1 d .
H36 H 0.7702 0.2901 0.8732 0.068 Uiso 1 1 calc R
C44 C 0.77654(17) 0.28690(19) 0.7701(2) 0.0448(12) Uani 1 1 d .
H32 H 0.7382 0.2854 0.7610 0.054 Uiso 1 1 calc R
C45 C 0.81433(18) 0.2857(2) 0.7172(2) 0.0546(14) Uani 1 1 d .
H34 H 0.8016 0.2826 0.6719 0.066 Uiso 1 1 calc R
C46 C 0.87150(17) 0.2891(2) 0.7300(2) 0.0439(11) Uani 1 1 d .
H35 H 0.8967 0.2882 0.6933 0.053 Uiso 1 1 calc R
C47 C 0.99082(16) 0.12541(18) 0.91732(18) 0.0327(9) Uani 1 1 d .
H39 H 0.9973 0.0820 0.9058 0.039 Uiso 1 1 calc R
C48 C 0.98545(14) 0.17212(17) 0.86623(18) 0.0260(8) Uani 1 1 d .
H38 H 0.9886 0.1600 0.8201 0.031 Uiso 1 1 calc R
C49 C 0.98300(14) 0.37442(17) 0.84566(18) 0.0231(8) Uani 1 1 d .
C50 C 1.02895(15) 0.38435(19) 0.8890(2) 0.0345(9) Uani 1 1 d .
H41 H 1.0501 0.3488 0.9038 0.041 Uiso 1 1 calc R
C51 C 1.04334(17) 0.44671(19) 0.9101(2) 0.0443(11) Uani 1 1 d .
H45 H 1.0739 0.4529 0.9393 0.053 Uiso 1 1 calc R
C52 C 1.01265(17) 0.4991(2) 0.8881(2) 0.0456(12) Uani 1 1 d .
H42 H 1.0223 0.5409 0.9026 0.055 Uiso 1 1 calc R
C53 C 0.9677(2) 0.4904(2) 0.8447(2) 0.0562(14) Uani 1 1 d .
H44 H 0.9473 0.5263 0.8293 0.067 Uiso 1 1 calc R
C54 C 0.95274(18) 0.42807(19) 0.8239(2) 0.0448(11) Uani 1 1 d .
H43 H 0.9220 0.4223 0.7949 0.054 Uiso 1 1 calc R
C55 C 0.91501(14) 0.22694(16) 1.22814(17) 0.0207(8) Uani 1 1 d .
C56 C 1.01264(13) 0.15475(17) 1.17861(17) 0.0205(8) Uani 1 1 d .
C57 C 0.98820(13) 0.29964(16) 1.32349(18) 0.0209(8) Uani 1 1 d .
O1 O 0.4056(3) 0.0811(4) 0.5611(5) 0.098(3) Uani 0.50 1 d P
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'
P P 0.1023 0.0942 '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'
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
C56 Os1 C56 86.69(18) . 3_757
C56 Os1 C57 92.01(13) . 3_757
C56 Os1 C57 178.47(13) 3_757 3_757
C56 Os1 C57 178.47(13) . .
C56 Os1 C57 92.01(13) 3_757 .
C57 Os1 C57 89.31(18) 3_757 .
C56 Os1 C55 89.26(12) . 3_757
C56 Os1 C55 89.91(12) 3_757 3_757
C57 Os1 C55 90.86(12) 3_757 3_757
C57 Os1 C55 89.96(12) . 3_757
C56 Os1 C55 89.91(12) . .
C56 Os1 C55 89.26(12) 3_757 .
C57 Os1 C55 89.96(12) 3_757 .
C57 Os1 C55 90.86(12) . .
C55 Os1 C55 178.85(18) 3_757 .
N1 P1 C13 108.82(15) . .
N1 P1 C4 115.41(16) . .
C13 P1 C4 106.04(17) . .
N1 P1 C12 110.00(16) . .
C13 P1 C12 107.55(15) . .
C4 P1 C12 108.69(16) . .
N1 P2 C19 114.47(16) . .
N1 P2 C27 109.40(16) . .
C19 P2 C27 108.92(17) . .
N1 P2 C5 109.55(16) . .
C19 P2 C5 108.64(17) . .
C27 P2 C5 105.46(16) . .
N2 P3 C40 108.95(16) . .
N2 P3 C49 114.89(17) . .
C40 P3 C49 108.49(16) . .
N2 P3 C41 110.84(13) . .
C40 P3 C41 105.67(16) . .
C49 P3 C41 107.58(16) . .
P1 N1 P2 139.25(19) . .
P3 N2 P3 144.6(3) 3_756 .
C33 C1 C2 120.2(4) . .
C33 C1 H1 119.9 . .
C2 C1 H1 119.9 . .
C3 C2 C1 120.1(4) . .
C3 C2 H25 119.9 . .
C1 C2 H25 119.9 . .
C2 C3 C4 120.2(4) . .
C2 C3 H26 119.9 . .
C4 C3 H26 119.9 . .
C34 C4 C3 119.6(3) . .
C34 C4 P1 122.3(3) . .
C3 C4 P1 118.0(3) . .
C6 C5 C26 119.4(4) . .
C6 C5 P2 117.6(3) . .
C26 C5 P2 122.7(3) . .
C5 C6 C7 119.9(4) . .
C5 C6 H17 120.0 . .
C7 C6 H17 120.0 . .
C8 C7 C6 119.6(4) . .
C8 C7 H14 120.2 . .
C6 C7 H14 120.2 . .
C25 C8 C7 120.9(4) . .
C25 C8 H2 119.5 . .
C7 C8 H2 119.5 . .
C10 C9 C36 120.3(3) . .
C10 C9 H3 119.8 . .
C36 C9 H3 119.8 . .
C9 C10 C11 120.0(4) . .
C9 C10 H30 120.0 . .
C11 C10 H30 120.0 . .
C12 C11 C10 120.3(4) . .
C12 C11 H29 119.8 . .
C10 C11 H29 119.8 . .
C11 C12 C35 118.9(3) . .
C11 C12 P1 120.0(3) . .
C35 C12 P1 121.1(3) . .
C14 C13 C18 118.7(3) . .
C14 C13 P1 121.1(3) . .
C18 C13 P1 120.3(3) . .
C15 C14 C13 120.5(3) . .
C15 C14 H8 119.8 . .
C13 C14 H8 119.8 . .
C16 C15 C14 120.3(4) . .
C16 C15 H7 119.9 . .
C14 C15 H7 119.9 . .
C17 C16 C15 119.7(4) . .
C17 C16 H4 120.1 . .
C15 C16 H4 120.1 . .
C18 C17 C16 120.9(4) . .
C18 C17 H6 119.5 . .
C16 C17 H6 119.5 . .
C17 C18 C13 119.9(4) . .
C17 C18 H5 120.0 . .
C13 C18 H5 120.0 . .
C20 C19 C24 119.1(3) . .
C20 C19 P2 120.9(3) . .
C24 C19 P2 119.5(3) . .
C19 C20 C21 120.5(4) . .
C19 C20 H13 119.8 . .
C21 C20 H13 119.8 . .
C22 C21 C20 119.8(4) . .
C22 C21 H9 120.1 . .
C20 C21 H9 120.1 . .
C21 C22 C23 120.4(4) . .
C21 C22 H12 119.8 . .
C23 C22 H12 119.8 . .
C22 C23 C24 120.3(4) . .
C22 C23 H10 119.8 . .
C24 C23 H10 119.8 . .
C23 C24 C19 119.9(4) . .
C23 C24 H11 120.0 . .
C19 C24 H11 120.0 . .
C8 C25 C26 120.1(4) . .
C8 C25 H15 119.9 . .
C26 C25 H15 119.9 . .
C25 C26 C5 120.0(4) . .
C25 C26 H16 120.0 . .
C5 C26 H16 120.0 . .
C28 C27 C32 119.9(3) . .
C28 C27 P2 120.0(3) . .
C32 C27 P2 120.0(3) . .
C29 C28 C27 120.0(3) . .
C29 C28 H22 120.0 . .
C27 C28 H22 120.0 . .
C28 C29 C30 119.9(3) . .
C28 C29 H21 120.0 . .
C30 C29 H21 120.0 . .
C31 C30 C29 120.6(3) . .
C31 C30 H20 119.7 . .
C29 C30 H20 119.7 . .
C30 C31 C32 120.0(3) . .
C30 C31 H19 120.0 . .
C32 C31 H19 120.0 . .
C31 C32 C27 119.6(3) . .
C31 C32 H18 120.2 . .
C27 C32 H18 120.2 . .
C1 C33 C34 120.5(4) . .
C1 C33 H24 119.7 . .
C34 C33 H24 119.7 . .
C4 C34 C33 119.4(4) . .
C4 C34 H23 120.3 . .
C33 C34 H23 120.3 . .
C36 C35 C12 120.8(4) . .
C36 C35 H28 119.6 . .
C12 C35 H28 119.6 . .
C9 C36 C35 119.7(4) . .
C9 C36 H27 120.2 . .
C35 C36 H27 120.2 . .
C38 C37 C47 120.8(3) . .
C38 C37 H31 119.6 . .
C47 C37 H31 119.6 . .
C37 C38 C39 120.1(3) . .
C37 C38 H40 119.9 . .
C39 C38 H40 119.9 . .
C38 C39 C40 120.3(3) . .
C38 C39 H33 119.8 . .
C40 C39 H33 119.8 . .
C39 C40 C48 118.8(3) . .
C39 C40 P3 122.9(3) . .
C48 C40 P3 118.2(2) . .
C46 C41 C42 118.3(3) . .
C46 C41 P3 121.2(3) . .
C42 C41 P3 120.3(3) . .
C43 C42 C41 120.6(4) . .
C43 C42 H37 119.7 . .
C41 C42 H37 119.7 . .
C44 C43 C42 120.4(4) . .
C44 C43 H36 119.8 . .
C42 C43 H36 119.8 . .
C45 C44 C43 119.2(4) . .
C45 C44 H32 120.4 . .
C43 C44 H32 120.4 . .
C44 C45 C46 120.9(4) . .
C44 C45 H34 119.5 . .
C46 C45 H34 119.5 . .
C41 C46 C45 120.5(4) . .
C41 C46 H35 119.8 . .
C45 C46 H35 119.8 . .
C48 C47 C37 119.3(3) . .
C48 C47 H39 120.3 . .
C37 C47 H39 120.3 . .
C47 C48 C40 120.6(3) . .
C47 C48 H38 119.7 . .
C40 C48 H38 119.7 . .
C54 C49 C50 118.5(3) . .
C54 C49 P3 120.2(3) . .
C50 C49 P3 121.2(3) . .
C51 C50 C49 120.5(4) . .
C51 C50 H41 119.8 . .
C49 C50 H41 119.8 . .
C52 C51 C50 120.0(4) . .
C52 C51 H45 120.0 . .
C50 C51 H45 120.0 . .
C51 C52 C53 120.4(4) . .
C51 C52 H42 119.8 . .
C53 C52 H42 119.8 . .
C52 C53 C54 119.9(4) . .
C52 C53 H44 120.1 . .
C54 C53 H44 120.1 . .
C49 C54 C53 120.7(4) . .
C49 C54 H43 119.7 . .
C53 C54 H43 119.7 . .
N3 C55 Os1 179.0(3) . .
N4 C56 Os1 177.0(3) . .
N5 C57 Os1 178.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C56 2.060(4) .
Os1 C56 2.060(4) 3_757
Os1 C57 2.063(4) 3_757
Os1 C57 2.063(4) .
Os1 C55 2.067(4) 3_757
Os1 C55 2.067(4) .
P1 N1 1.576(3) .
P1 C13 1.790(4) .
P1 C4 1.792(4) .
P1 C12 1.802(3) .
P2 N1 1.582(3) .
P2 C19 1.789(4) .
P2 C27 1.790(3) .
P2 C5 1.795(4) .
P3 N2 1.5731(15) .
P3 C40 1.783(3) .
P3 C49 1.794(4) .
P3 C41 1.800(3) .
N2 P3 1.5731(15) 3_756
N3 C55 1.153(4) .
N4 C56 1.150(4) .
N5 C57 1.159(4) .
C1 C33 1.375(6) .
C1 C2 1.380(6) .
C1 H1 0.9300 .
C2 C3 1.374(5) .
C2 H25 0.9300 .
C3 C4 1.405(5) .
C3 H26 0.9300 .
C4 C34 1.383(5) .
C5 C6 1.389(5) .
C5 C26 1.394(5) .
C6 C7 1.393(5) .
C6 H17 0.9300 .
C7 C8 1.374(6) .
C7 H14 0.9300 .
C8 C25 1.369(6) .
C8 H2 0.9300 .
C9 C10 1.373(5) .
C9 C36 1.377(5) .
C9 H3 0.9300 .
C10 C11 1.387(5) .
C10 H30 0.9300 .
C11 C12 1.385(5) .
C11 H29 0.9300 .
C12 C35 1.387(5) .
C13 C14 1.386(5) .
C13 C18 1.406(5) .
C14 C15 1.380(5) .
C14 H8 0.9300 .
C15 C16 1.378(5) .
C15 H7 0.9300 .
C16 C17 1.373(5) .
C16 H4 0.9300 .
C17 C18 1.370(5) .
C17 H6 0.9300 .
C18 H5 0.9300 .
C19 C20 1.386(5) .
C19 C24 1.396(5) .
C20 C21 1.389(5) .
C20 H13 0.9300 .
C21 C22 1.372(6) .
C21 H9 0.9300 .
C22 C23 1.378(6) .
C22 H12 0.9300 .
C23 C24 1.381(5) .
C23 H10 0.9300 .
C24 H11 0.9300 .
C25 C26 1.382(6) .
C25 H15 0.9300 .
C26 H16 0.9300 .
C27 C28 1.381(5) .
C27 C32 1.400(5) .
C28 C29 1.376(5) .
C28 H22 0.9300 .
C29 C30 1.383(5) .
C29 H21 0.9300 .
C30 C31 1.374(5) .
C30 H20 0.9300 .
C31 C32 1.377(5) .
C31 H19 0.9300 .
C32 H18 0.9300 .
C33 C34 1.396(6) .
C33 H24 0.9300 .
C34 H23 0.9300 .
C35 C36 1.383(5) .
C35 H28 0.9300 .
C36 H27 0.9300 .
C37 C38 1.373(5) .
C37 C47 1.383(5) .
C37 H31 0.9300 .
C38 C39 1.376(5) .
C38 H40 0.9300 .
C39 C40 1.395(4) .
C39 H33 0.9300 .
C40 C48 1.397(5) .
C41 C46 1.375(5) .
C41 C42 1.389(5) .
C42 C43 1.379(5) .
C42 H37 0.9300 .
C43 C44 1.372(6) .
C43 H36 0.9300 .
C44 C45 1.363(6) .
C44 H32 0.9300 .
C45 C46 1.385(5) .
C45 H34 0.9300 .
C46 H35 0.9300 .
C47 C48 1.381(5) .
C47 H39 0.9300 .
C48 H38 0.9300 .
C49 C54 1.379(5) .
C49 C50 1.393(5) .
C50 C51 1.383(5) .
C50 H41 0.9300 .
C51 C52 1.366(5) .
C51 H45 0.9300 .
C52 C53 1.371(6) .
C52 H42 0.9300 .
C53 C54 1.385(5) .
C53 H44 0.9300 .
C54 H43 0.9300 .
