#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:20:39 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129670.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_4129670
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            'C91 H94 Mn2 N11 O13 Os P2'
_chemical_formula_weight         1911.79
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 103.254(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.346(4)
_cell_length_b                   13.979(3)
_cell_length_c                   37.662(9)
_cell_measurement_temperature    296(2)
_cell_volume                     8889(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            29323
_diffrn_reflns_theta_full        24.16
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3908
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+3.9754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                5348
_reflns_number_total             7063
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja5b09378_si_008.cif
_cod_data_source_block           mn2os_rt_xprep
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Os1 Os 0.2500 0.7500 0.0000 0.02993(8) Uani 1 2 d S
Mn1 Mn 0.01023(4) 0.71743(4) 0.053777(18) 0.03253(17) Uani 1 1 d .
P1 P 0.08525(7) 0.31431(9) 0.24978(3) 0.0436(3) Uani 1 1 d .
O1 O 0.08414(16) 0.63546(19) 0.08190(8) 0.0443(8) Uani 1 1 d .
N4 N -0.05847(19) 0.6101(2) 0.03102(9) 0.0300(8) Uani 1 1 d .
O3 O -0.0639(2) 0.7062(3) 0.09828(10) 0.0569(11) Uani 1 1 d .
O50 O 0.1755(2) 0.4255(3) 0.89918(12) 0.0657(12) Uani 1 1 d .
O51 O 0.3148(4) 0.4445(5) 0.19054(19) 0.122(2) Uani 1 1 d .
O52 O 0.3604(3) 0.5048(3) 0.13077(13) 0.0723(13) Uani 1 1 d .
N2 N 0.3036(2) 0.6169(3) 0.07056(11) 0.0530(11) Uani 1 1 d .
N1 N 0.0741(2) 0.7187(2) 0.00899(10) 0.0421(10) Uani 1 1 d .
C17 C -0.0488(3) 0.5225(3) 0.04189(13) 0.0390(12) Uani 1 1 d .
N5 N -0.07516(18) 0.7954(2) 0.02301(9) 0.0299(8) Uani 1 1 d .
O2 O 0.06131(16) 0.82484(19) 0.07756(8) 0.0423(8) Uani 1 1 d .
C2 C 0.2853(2) 0.6664(3) 0.04566(12) 0.0370(11) Uani 1 1 d .
C3 C 0.2408(3) 0.6274(3) -0.03119(13) 0.0426(12) Uani 1 1 d .
N3 N 0.2346(3) 0.5572(3) -0.04735(12) 0.0634(13) Uani 1 1 d .
C1 C 0.1357(3) 0.7311(3) 0.00460(11) 0.0323(10) Uani 1 1 d .
C23 C 0.0789(3) 0.5431(3) 0.08704(12) 0.0384(11) Uani 1 1 d .
C18 C 0.0147(3) 0.4861(3) 0.06926(12) 0.0399(11) Uani 1 1 d .
C16 C -0.1230(2) 0.6404(3) 0.00217(11) 0.0313(10) Uani 1 1 d .
C11 C -0.1318(2) 0.7391(3) -0.00205(10) 0.0310(9) Uani 1 1 d .
C10 C -0.0784(2) 0.8882(3) 0.02320(12) 0.0359(11) Uani 1 1 d .
H10 H -0.1222 0.9169 0.0080 0.043 Uiso 1 1 calc R
C9 C -0.0207(2) 0.9498(3) 0.04474(11) 0.0314(10) Uani 1 1 d .
C8 C -0.0307(3) 1.0492(3) 0.03898(12) 0.0422(12) Uani 1 1 d .
H8 H -0.0759 1.0716 0.0228 0.051 Uiso 1 1 calc R
C7 C 0.0243(3) 1.1131(3) 0.05660(12) 0.0468(12) Uani 1 1 d .
H7 H 0.0163 1.1784 0.0528 0.056 Uiso 1 1 calc R
C6 C 0.0922(3) 1.0796(3) 0.08026(12) 0.0463(12) Uani 1 1 d .
H6 H 0.1305 1.1229 0.0919 0.056 Uiso 1 1 calc R
C5 C 0.1039(3) 0.9835(3) 0.08684(12) 0.0403(12) Uani 1 1 d .
H5 H 0.1495 0.9626 0.1032 0.048 Uiso 1 1 calc R
C4 C 0.0481(2) 0.9165(3) 0.06932(11) 0.0333(10) Uani 1 1 d .
C12 C -0.1914(2) 0.7762(3) -0.02942(11) 0.0392(11) Uani 1 1 d .
H12 H -0.1975 0.8420 -0.0323 0.047 Uiso 1 1 calc R
C13 C -0.2413(3) 0.7149(4) -0.05218(12) 0.0462(12) Uani 1 1 d .
H13 H -0.2811 0.7397 -0.0708 0.055 Uiso 1 1 calc R
C14 C -0.2336(3) 0.6171(3) -0.04793(13) 0.0484(13) Uani 1 1 d .
H14 H -0.2688 0.5765 -0.0632 0.058 Uiso 1 1 calc R
C15 C -0.1737(2) 0.5794(3) -0.02098(12) 0.0398(11) Uani 1 1 d .
H15 H -0.1674 0.5135 -0.0184 0.048 Uiso 1 1 calc R
C19 C 0.0140(3) 0.3880(3) 0.07841(14) 0.0573(14) Uani 1 1 d .
H19 H -0.0286 0.3501 0.0670 0.069 Uiso 1 1 calc R
C20 C 0.0745(3) 0.3479(3) 0.10354(14) 0.0663(16) Uani 1 1 d .
H20 H 0.0727 0.2837 0.1097 0.080 Uiso 1 1 calc R
C21 C 0.1385(3) 0.4039(3) 0.11970(13) 0.0569(14) Uani 1 1 d .
H21 H 0.1806 0.3763 0.1363 0.068 Uiso 1 1 calc R
C22 C 0.1412(3) 0.4990(3) 0.11188(12) 0.0450(12) Uani 1 1 d .
H22 H 0.1851 0.5349 0.1232 0.054 Uiso 1 1 calc R
C24 C -0.0613(4) 0.7668(4) 0.12767(15) 0.0795(18) Uani 1 1 d .
H24B H -0.0147 0.8061 0.1312 0.119 Uiso 1 1 calc R
H24A H -0.0597 0.7295 0.1492 0.119 Uiso 1 1 calc R
H24C H -0.1075 0.8067 0.1229 0.119 Uiso 1 1 calc R
C28 C 0.1930(5) 0.1205(6) 0.17695(18) 0.096(2) Uani 1 1 d .
H28 H 0.2159 0.0796 0.1628 0.115 Uiso 1 1 calc R
C27 C 0.1310(4) 0.0892(5) 0.1905(2) 0.100(3) Uani 1 1 d .
H27 H 0.1115 0.0274 0.1855 0.120 Uiso 1 1 calc R
C26 C 0.0971(3) 0.1498(4) 0.21176(15) 0.0741(17) Uani 1 1 d .
H26 H 0.0545 0.1287 0.2208 0.089 Uiso 1 1 calc R
C25 C 0.1260(3) 0.2410(4) 0.21954(12) 0.0504(12) Uani 1 1 d .
N6 N 0.0000 0.2776(3) 0.2500 0.0488(15) Uani 1 2 d S
C31 C 0.0886(3) 0.4365(3) 0.23570(13) 0.0440(12) Uani 1 1 d .
C36 C 0.1100(3) 0.5089(4) 0.26073(15) 0.0624(15) Uani 1 1 d .
H36 H 0.1268 0.4943 0.2854 0.075 Uiso 1 1 calc R
C35 C 0.1068(3) 0.6036(4) 0.24948(18) 0.0791(18) Uani 1 1 d .
H35 H 0.1211 0.6522 0.2666 0.095 Uiso 1 1 calc R
C34 C 0.0828(3) 0.6255(4) 0.21347(18) 0.0751(17) Uani 1 1 d .
H34 H 0.0807 0.6892 0.2061 0.090 Uiso 1 1 calc R
C29 C 0.2215(4) 0.2106(5) 0.18383(16) 0.0805(19) Uani 1 1 d .
H29 H 0.2631 0.2316 0.1741 0.097 Uiso 1 1 calc R
C30 C 0.1882(3) 0.2720(4) 0.20561(14) 0.0624(15) Uani 1 1 d .
H30 H 0.2081 0.3336 0.2106 0.075 Uiso 1 1 calc R
C33 C 0.0617(3) 0.5553(4) 0.18801(15) 0.0647(16) Uani 1 1 d .
H33 H 0.0462 0.5708 0.1634 0.078 Uiso 1 1 calc R
C32 C 0.0635(3) 0.4602(4) 0.19911(14) 0.0567(14) Uani 1 1 d .
H32 H 0.0479 0.4122 0.1819 0.068 Uiso 1 1 calc R
C37 C 0.1507(3) 0.3023(3) 0.29398(13) 0.0454(12) Uani 1 1 d .
C42 C 0.2310(3) 0.3180(4) 0.29939(15) 0.0754(17) Uani 1 1 d .
H42 H 0.2521 0.3380 0.2800 0.090 Uiso 1 1 calc R
C41 C 0.2802(4) 0.3041(5) 0.33324(18) 0.083(2) Uani 1 1 d .
H41 H 0.3343 0.3149 0.3366 0.100 Uiso 1 1 calc R
C40 C 0.2504(4) 0.2747(4) 0.36189(17) 0.077(2) Uani 1 1 d .
H40 H 0.2842 0.2646 0.3846 0.092 Uiso 1 1 calc R
C39 C 0.1714(4) 0.2602(4) 0.35716(15) 0.0782(18) Uani 1 1 d .
H39 H 0.1509 0.2409 0.3768 0.094 Uiso 1 1 calc R
C38 C 0.1211(3) 0.2739(3) 0.32329(14) 0.0610(15) Uani 1 1 d .
H38 H 0.0670 0.2639 0.3203 0.073 Uiso 1 1 calc R
C50 C 0.1459(4) 0.4868(5) 0.87047(16) 0.091(2) Uani 1 1 d .
H50A H 0.1090 0.5304 0.8773 0.137 Uiso 1 1 calc R
H50C H 0.1194 0.4504 0.8496 0.137 Uiso 1 1 calc R
H50B H 0.1886 0.5222 0.8645 0.137 Uiso 1 1 calc R
C51 C 0.2953(6) 0.5259(7) 0.2069(2) 0.159(4) Uani 1 1 d .
H51C H 0.3374 0.5717 0.2091 0.239 Uiso 1 1 calc R
H51A H 0.2876 0.5105 0.2306 0.239 Uiso 1 1 calc R
H51B H 0.2474 0.5524 0.1922 0.239 Uiso 1 1 calc R
C52 C 0.4402(3) 0.5306(4) 0.14006(15) 0.0750(17) Uani 1 1 d .
H52C H 0.4446 0.5985 0.1436 0.112 Uiso 1 1 calc R
H52B H 0.4651 0.5124 0.1208 0.112 Uiso 1 1 calc R
H52A H 0.4659 0.4986 0.1622 0.112 Uiso 1 1 calc R
O53 O 0.5000 0.3751(13) 0.2500 0.354(12) Uani 1 2 d S
C53 C 0.4144(12) 0.3524(12) 0.2449(6) 0.200(12) Uani 0.50 1 d P
H53A H 0.3846 0.4108 0.2432 0.299 Uiso 0.50 1 calc PR
H53B H 0.4065 0.3158 0.2654 0.299 Uiso 0.50 1 calc PR
H53C H 0.3969 0.3160 0.2230 0.299 Uiso 0.50 1 calc PR
H50 H 0.191(3) 0.456(3) 0.9148(13) 0.048(18) Uiso 1 1 d .
H52 H 0.345(4) 0.535(5) 0.1155(19) 0.12(3) Uiso 1 1 d .
H3 H -0.093(3) 0.671(3) 0.0976(13) 0.043(18) Uiso 1 1 d .
H51 H 0.330(5) 0.457(6) 0.173(2) 0.13(4) Uiso 1 1 d .
H53 H 0.480(7) 0.455(6) 0.256(3) 0.09(4) Uiso 0.50 1 d P
H17 H -0.084(2) 0.481(2) 0.0316(9) 0.022(11) Uiso 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 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
C1 Os1 C1 180.0(2) 7_565 .
C1 Os1 C2 92.06(16) 7_565 .
C1 Os1 C2 87.94(16) . .
C1 Os1 C2 87.94(16) 7_565 7_565
C1 Os1 C2 92.06(16) . 7_565
C2 Os1 C2 180.0(3) . 7_565
C1 Os1 C3 89.48(16) 7_565 7_565
C1 Os1 C3 90.52(16) . 7_565
C2 Os1 C3 91.54(18) . 7_565
C2 Os1 C3 88.46(18) 7_565 7_565
C1 Os1 C3 90.52(16) 7_565 .
C1 Os1 C3 89.48(16) . .
C2 Os1 C3 88.46(18) . .
C2 Os1 C3 91.54(18) 7_565 .
C3 Os1 C3 180.0(3) 7_565 .
O1 Mn1 O2 91.88(12) . .
O1 Mn1 N4 92.72(13) . .
O2 Mn1 N4 171.26(14) . .
O1 Mn1 N5 175.04(13) . .
O2 Mn1 N5 92.68(13) . .
N4 Mn1 N5 82.51(13) . .
O1 Mn1 N1 92.21(13) . .
O2 Mn1 N1 95.35(13) . .
N4 Mn1 N1 91.89(13) . .
N5 Mn1 N1 89.30(13) . .
O1 Mn1 O3 88.35(14) . .
O2 Mn1 O3 89.35(14) . .
N4 Mn1 O3 83.36(14) . .
N5 Mn1 O3 89.75(14) . .
N1 Mn1 O3 175.24(13) . .
N6 P1 C25 109.0(2) . .
N6 P1 C31 114.1(2) . .
C25 P1 C31 108.2(2) . .
N6 P1 C37 111.17(19) . .
C25 P1 C37 106.1(2) . .
C31 P1 C37 107.9(2) . .
C23 O1 Mn1 129.0(3) . .
C17 N4 C16 122.9(4) . .
C17 N4 Mn1 124.0(3) . .
C16 N4 Mn1 113.0(2) . .
C24 O3 Mn1 127.4(3) . .
C24 O3 H3 110(4) . .
Mn1 O3 H3 122(4) . .
C50 O50 H50 106(4) . .
C51 O51 H51 111(6) . .
C52 O52 H52 103(6) . .
C1 N1 Mn1 139.9(3) . .
N4 C17 C18 126.4(4) . .
N4 C17 H17 118(2) . .
C18 C17 H17 116(2) . .
C10 N5 C11 121.9(4) . .
C10 N5 Mn1 125.0(3) . .
C11 N5 Mn1 112.9(2) . .
C4 O2 Mn1 128.9(3) . .
N2 C2 Os1 177.6(4) . .
N3 C3 Os1 177.1(4) . .
N1 C1 Os1 176.3(4) . .
O1 C23 C22 117.7(4) . .
O1 C23 C18 124.1(4) . .
C22 C23 C18 118.2(4) . .
C23 C18 C19 118.9(4) . .
C23 C18 C17 122.7(4) . .
C19 C18 C17 118.4(4) . .
C15 C16 C11 120.1(4) . .
C15 C16 N4 124.7(4) . .
C11 C16 N4 115.2(3) . .
C12 C11 C16 120.0(4) . .
C12 C11 N5 124.5(4) . .
C16 C11 N5 115.4(3) . .
N5 C10 C9 125.5(4) . .
N5 C10 H10 117.2 . .
C9 C10 H10 117.2 . .
C4 C9 C8 118.8(4) . .
C4 C9 C10 123.6(4) . .
C8 C9 C10 117.5(4) . .
C7 C8 C9 121.5(4) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C8 C7 C6 119.2(4) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C5 C6 C7 121.0(4) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C6 C5 C4 120.8(4) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
O2 C4 C5 118.2(4) . .
O2 C4 C9 123.2(4) . .
C5 C4 C9 118.6(4) . .
C13 C12 C11 119.3(4) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 121.1(4) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C15 120.0(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 119.5(4) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C20 C19 C18 121.3(5) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 119.1(4) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 121.4(5) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 121.0(5) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
O3 C24 H24B 109.5 . .
O3 C24 H24A 109.5 . .
H24B C24 H24A 109.5 . .
O3 C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
C29 C28 C27 120.7(7) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C27 C26 119.7(7) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C25 C26 C27 120.5(6) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C30 C25 C26 119.4(5) . .
C30 C25 P1 121.3(4) . .
C26 C25 P1 119.2(4) . .
P1 N6 P1 141.8(3) 2 .
C36 C31 C32 118.6(5) . .
C36 C31 P1 121.4(4) . .
C32 C31 P1 119.8(4) . .
C31 C36 C35 120.5(5) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C34 C35 C36 120.1(5) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C34 C33 120.8(5) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C28 C29 C30 120.0(7) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C25 C30 C29 119.7(6) . .
C25 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C34 C33 C32 119.5(5) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C31 C32 C33 120.5(5) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C38 C37 C42 118.5(5) . .
C38 C37 P1 119.9(4) . .
C42 C37 P1 121.6(4) . .
C41 C42 C37 120.3(6) . .
C41 C42 H42 119.8 . .
C37 C42 H42 119.8 . .
C40 C41 C42 120.7(6) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C39 C40 C41 119.7(6) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C40 C39 C38 120.3(6) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C37 C38 C39 120.5(5) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
O50 C50 H50A 109.5 . .
O50 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
O50 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
H50C C50 H50B 109.5 . .
O51 C51 H51C 109.5 . .
O51 C51 H51A 109.5 . .
H51C C51 H51A 109.5 . .
O51 C51 H51B 109.5 . .
H51C C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O52 C52 H52C 109.5 . .
O52 C52 H52B 109.5 . .
H52C C52 H52B 109.5 . .
O52 C52 H52A 109.5 . .
H52C C52 H52A 109.5 . .
H52B C52 H52A 109.5 . .
C53 O53 C53 155(2) . 2_655
C53 O53 H53 85(5) . .
C53 O53 H53 119(6) 2_655 .
O53 C53 H53A 109.5 . .
O53 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O53 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C1 2.047(4) 7_565
Os1 C1 2.047(4) .
Os1 C2 2.053(5) .
Os1 C2 2.053(5) 7_565
Os1 C3 2.064(5) 7_565
Os1 C3 2.064(5) .
Mn1 O1 1.859(3) .
Mn1 O2 1.865(3) .
Mn1 N4 1.985(3) .
Mn1 N5 1.985(3) .
Mn1 N1 2.221(4) .
Mn1 O3 2.340(4) .
P1 N6 1.567(2) .
P1 C25 1.793(5) .
P1 C31 1.794(5) .
P1 C37 1.795(4) .
O1 C23 1.311(5) .
N4 C17 1.290(5) .
N4 C16 1.434(5) .
O3 C24 1.386(6) .
O3 H3 0.70(4) .
O50 C50 1.383(6) .
O50 H50 0.73(4) .
O51 C51 1.372(9) .
O51 H51 0.78(7) .
O52 C52 1.395(6) .
O52 H52 0.71(6) .
N2 C2 1.150(5) .
N1 C1 1.130(5) .
C17 C18 1.419(6) .
C17 H17 0.86(3) .
N5 C10 1.298(5) .
N5 C11 1.432(5) .
O2 C4 1.326(5) .
C3 N3 1.146(5) .
C23 C22 1.400(6) .
C23 C18 1.408(6) .
C18 C19 1.415(6) .
C16 C15 1.381(5) .
C16 C11 1.393(5) .
C11 C12 1.383(5) .
C10 C9 1.425(5) .
C10 H10 0.9300 .
C9 C4 1.411(5) .
C9 C8 1.411(5) .
C8 C7 1.363(6) .
C8 H8 0.9300 .
C7 C6 1.386(6) .
C7 H7 0.9300 .
C6 C5 1.373(6) .
C6 H6 0.9300 .
C5 C4 1.399(5) .
C5 H5 0.9300 .
C12 C13 1.371(6) .
C12 H12 0.9300 .
C13 C14 1.380(6) .
C13 H13 0.9300 .
C14 C15 1.380(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C19 C20 1.362(6) .
C19 H19 0.9300 .
C20 C21 1.380(7) .
C20 H20 0.9300 .
C21 C22 1.364(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C24 H24B 0.9600 .
C24 H24A 0.9600 .
C24 H24C 0.9600 .
C28 C29 1.356(8) .
C28 C27 1.365(9) .
C28 H28 0.9300 .
C27 C26 1.385(7) .
C27 H27 0.9300 .
C26 C25 1.377(7) .
C26 H26 0.9300 .
C25 C30 1.374(7) .
N6 P1 1.567(2) 2
C31 C36 1.375(6) .
C31 C32 1.387(6) .
C36 C35 1.387(7) .
C36 H36 0.9300 .
C35 C34 1.359(7) .
C35 H35 0.9300 .
C34 C33 1.362(7) .
C34 H34 0.9300 .
C29 C30 1.400(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C33 C32 1.392(6) .
C33 H33 0.9300 .
C32 H32 0.9300 .
C37 C38 1.378(7) .
C37 C42 1.379(7) .
C42 C41 1.375(7) .
C42 H42 0.9300 .
C41 C40 1.362(8) .
C41 H41 0.9300 .
C40 C39 1.357(8) .
C40 H40 0.9300 .
C39 C38 1.383(7) .
C39 H39 0.9300 .
C38 H38 0.9300 .
C50 H50A 0.9600 .
C50 H50C 0.9600 .
C50 H50B 0.9600 .
C51 H51C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C52 H52C 0.9600 .
C52 H52B 0.9600 .
C52 H52A 0.9600 .
O53 C53 1.487(19) .
O53 C53 1.487(19) 2_655
O53 H53 1.20(9) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
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
C24 H24B O2 0.96 2.67 3.253(7) 119.8
