_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'P21/m'
 
_cell_length_a                    8.6959(12) 
_cell_length_b                    12.9629(17) 
_cell_length_c                    17.039(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.647(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1858.3(4) 
_cell_formula_units_Z             2 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073  
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX CCD system' 

_refine_ls_number_reflns          5054 
_refine_ls_number_parameters      240 
_refine_ls_R_factor_all           0.0366 
_refine_ls_R_factor_gt            0.0312 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Os Os 0.76000(2) 0.7500 0.716931(10) 0.01424(6) Uani 1 2 d SD . . 
H01 H 0.593(3) 0.7500 0.652(2) 0.017 Uiso 1 2 d SD . . 
H02 H 0.594(3) 0.7500 0.739(3) 0.017 Uiso 1 2 d SD . . 
P1 P 0.70325(10) 0.56787(6) 0.71183(5) 0.01669(16) Uani 1 1 d . . . 
F1 F 0.0893(6) 0.2500 0.7881(4) 0.0871(18) Uani 1 2 d S . . 
F2 F 0.2793(4) 0.3359(2) 0.7479(2) 0.0676(9) Uani 1 1 d . . . 
F3 F 0.3434(8) 0.2500 0.8657(3) 0.0964(19) Uani 1 2 d S . . 
O1 O 1.0649(4) 0.7500 0.6714(2) 0.0208(7) Uani 1 2 d S . . 
N1 N 0.8540(5) 0.7500 0.8473(2) 0.0188(8) Uani 1 2 d S . . 
B1 B 0.2480(8) 0.2500 0.7876(4) 0.0338(14) Uani 1 2 d S . . 
C1 C 0.7926(6) 0.7500 0.5987(3) 0.0181(9) Uani 1 2 d S . . 
C2 C 0.6827(6) 0.7500 0.5213(3) 0.0213(10) Uani 1 2 d S . . 
H2 H 0.5719 0.7500 0.5178 0.026 Uiso 1 2 calc SR . . 
C3 C 0.7351(6) 0.7500 0.4499(3) 0.0261(11) Uani 1 2 d S . . 
H3 H 0.6588 0.7500 0.3989 0.031 Uiso 1 2 calc SR . . 
C4 C 0.8952(7) 0.7500 0.4517(3) 0.0312(12) Uani 1 2 d S . . 
H4 H 0.9282 0.7500 0.4026 0.037 Uiso 1 2 calc SR . . 
C5 C 1.0073(6) 0.7500 0.5263(3) 0.0252(10) Uani 1 2 d S . . 
H5 H 1.1180 0.7500 0.5296 0.030 Uiso 1 2 calc SR . . 
C6 C 0.9510(6) 0.7500 0.5953(3) 0.0208(9) Uani 1 2 d S . . 
C7 C 0.9924(5) 0.7500 0.7314(3) 0.0185(9) Uani 1 2 d S . . 
C8 C 1.1067(5) 0.7500 0.8138(3) 0.0211(10) Uani 1 2 d S . . 
H8A H 1.1754 0.6881 0.8201 0.025 Uiso 0.50 1 calc PR . . 
H8B H 1.1754 0.8119 0.8201 0.025 Uiso 0.50 1 calc PR . . 
C9 C 1.0149(6) 0.7500 0.8769(3) 0.0227(10) Uani 1 2 d S . . 
C10 C 1.0867(7) 0.7500 0.9597(3) 0.0285(11) Uani 1 2 d S . . 
H10 H 1.1993 0.7500 0.9786 0.034 Uiso 1 2 calc SR . . 
C11 C 0.9921(7) 0.7500 1.0145(3) 0.0323(12) Uani 1 2 d S . . 
H11 H 1.0390 0.7500 1.0713 0.039 Uiso 1 2 calc SR . . 
C12 C 0.8298(7) 0.7500 0.9851(3) 0.0305(12) Uani 1 2 d S . . 
H12 H 0.7626 0.7500 1.0212 0.037 Uiso 1 2 calc SR . . 
C13 C 0.7657(7) 0.7500 0.9023(3) 0.0248(10) Uani 1 2 d S . . 
H13 H 0.6533 0.7500 0.8828 0.030 Uiso 1 2 calc SR . . 
C14 C 0.7746(4) 0.4967(2) 0.6332(2) 0.0205(7) Uani 1 1 d . . . 
H14 H 0.7317 0.5351 0.5814 0.025 Uiso 1 1 calc R . . 
C15 C 0.7130(5) 0.3851(3) 0.6168(3) 0.0343(9) Uani 1 1 d . . . 
H15A H 0.7463 0.3571 0.5703 0.052 Uiso 1 1 calc R . . 
H15B H 0.5967 0.3848 0.6050 0.052 Uiso 1 1 calc R . . 
H15C H 0.7570 0.3425 0.6648 0.052 Uiso 1 1 calc R . . 
C16 C 0.9551(4) 0.4965(3) 0.6465(3) 0.0337(9) Uani 1 1 d . . . 
H16A H 1.0019 0.4442 0.6871 0.051 Uiso 1 1 calc R . . 
H16B H 0.9975 0.5645 0.6657 0.051 Uiso 1 1 calc R . . 
H16C H 0.9818 0.4806 0.5953 0.051 Uiso 1 1 calc R . . 
C17 C 0.7719(4) 0.5024(3) 0.8117(2) 0.0244(7) Uani 1 1 d . . . 
H17 H 0.7395 0.5490 0.8514 0.029 Uiso 1 1 calc R . . 
C18 C 0.6954(5) 0.3972(3) 0.8208(3) 0.0374(10) Uani 1 1 d . . . 
H18A H 0.7309 0.3458 0.7870 0.056 Uiso 1 1 calc R . . 
H18B H 0.5795 0.4034 0.8036 0.056 Uiso 1 1 calc R . . 
H18C H 0.7275 0.3753 0.8777 0.056 Uiso 1 1 calc R . . 
C19 C 0.9527(5) 0.4933(3) 0.8413(3) 0.0351(9) Uani 1 1 d . . . 
H19A H 0.9828 0.4848 0.9004 0.053 Uiso 1 1 calc R . . 
H19B H 1.0022 0.5560 0.8268 0.053 Uiso 1 1 calc R . . 
H19C H 0.9890 0.4335 0.8158 0.053 Uiso 1 1 calc R . . 
C20 C 0.4870(4) 0.5373(3) 0.6846(2) 0.0224(7) Uani 1 1 d . . . 
H20 H 0.4782 0.4605 0.6862 0.027 Uiso 1 1 calc R . . 
C21 C 0.4006(4) 0.5796(3) 0.7456(2) 0.0312(8) Uani 1 1 d . . . 
H21A H 0.3881 0.6545 0.7388 0.047 Uiso 1 1 calc R . . 
H21B H 0.4627 0.5642 0.8008 0.047 Uiso 1 1 calc R . . 
H21C H 0.2956 0.5473 0.7362 0.047 Uiso 1 1 calc R . . 
C22 C 0.4006(4) 0.5707(3) 0.5986(2) 0.0315(8) Uani 1 1 d . . . 
H22A H 0.2899 0.5473 0.5864 0.047 Uiso 1 1 calc R . . 
H22B H 0.4533 0.5400 0.5597 0.047 Uiso 1 1 calc R . . 
H22C H 0.4033 0.6460 0.5946 0.047 Uiso 1 1 calc R . . 
C24 C 0.6113(15) 0.5222(9) 1.0051(10) 0.0874(17) Uiso 0.50 1 d PD A -1 
H24A H 0.6533 0.5181 0.9563 0.105 Uiso 0.50 1 calc PR A -1 
H24B H 0.7013 0.5289 1.0538 0.105 Uiso 0.50 1 calc PR A -1 
C25 C 0.4951(14) 0.6113(11) 0.9988(10) 0.0874(17) Uiso 0.50 1 d PD A -1 
H25A H 0.4746 0.6260 1.0523 0.105 Uiso 0.50 1 calc PR A -1 
H25B H 0.5374 0.6743 0.9790 0.105 Uiso 0.50 1 calc PR A -1 
C26 C 0.3443(15) 0.5754(9) 0.9387(8) 0.0874(17) Uiso 0.50 1 d PD A -1 
H26A H 0.2474 0.6075 0.9484 0.105 Uiso 0.50 1 calc PR A -1 
H26B H 0.3477 0.5863 0.8816 0.105 Uiso 0.50 1 calc PR A -1 
O2 O 0.3600(12) 0.4716(8) 0.9615(6) 0.0874(17) Uiso 0.50 1 d PD A -1 
C23 C 0.5095(14) 0.4288(10) 1.0114(10) 0.0874(17) Uiso 0.50 1 d PD A -1 
H23A H 0.5436 0.3660 0.9872 0.105 Uiso 0.50 1 calc PR A -1 
H23B H 0.5048 0.4147 1.0679 0.105 Uiso 0.50 1 calc PR A -1 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Os 0.01456(10) 0.01237(9) 0.01566(10) 0.000 0.00360(6) 0.000 
P1 0.0166(4) 0.0130(4) 0.0197(4) 0.0002(3) 0.0033(3) 0.0004(3) 
F1 0.053(3) 0.054(3) 0.171(6) 0.000 0.058(3) 0.000 
F2 0.063(2) 0.057(2) 0.079(2) 0.0232(17) 0.0099(16) -0.0164(16) 
F3 0.126(5) 0.134(5) 0.027(2) 0.000 0.015(3) 0.000 
O1 0.0158(16) 0.0247(17) 0.0228(17) 0.000 0.0066(13) 0.000 
N1 0.023(2) 0.0131(17) 0.020(2) 0.000 0.0053(16) 0.000 
B1 0.039(4) 0.036(4) 0.030(3) 0.000 0.016(3) 0.000 
C1 0.021(2) 0.015(2) 0.018(2) 0.000 0.0047(18) 0.000 
C2 0.022(2) 0.020(2) 0.021(2) 0.000 0.0044(19) 0.000 
C3 0.030(3) 0.029(3) 0.018(2) 0.000 0.004(2) 0.000 
C4 0.036(3) 0.039(3) 0.023(3) 0.000 0.015(2) 0.000 
C5 0.022(2) 0.029(3) 0.026(3) 0.000 0.010(2) 0.000 
C6 0.024(2) 0.021(2) 0.019(2) 0.000 0.0082(18) 0.000 
C7 0.018(2) 0.015(2) 0.023(2) 0.000 0.0051(18) 0.000 
C8 0.015(2) 0.023(2) 0.024(2) 0.000 0.0034(18) 0.000 
C9 0.025(2) 0.019(2) 0.023(2) 0.000 0.0031(19) 0.000 
C10 0.029(3) 0.031(3) 0.021(3) 0.000 -0.002(2) 0.000 
C11 0.047(3) 0.032(3) 0.015(2) 0.000 0.002(2) 0.000 
C12 0.039(3) 0.032(3) 0.022(3) 0.000 0.011(2) 0.000 
C13 0.034(3) 0.024(2) 0.017(2) 0.000 0.009(2) 0.000 
C14 0.0255(17) 0.0134(14) 0.0234(17) -0.0023(12) 0.0080(13) 0.0013(13) 
C15 0.044(2) 0.0205(18) 0.041(2) -0.0101(16) 0.0141(18) -0.0043(17) 
C16 0.027(2) 0.029(2) 0.047(2) -0.0075(18) 0.0134(17) 0.0025(16) 
C17 0.0316(19) 0.0156(16) 0.0241(17) 0.0024(14) 0.0035(14) 0.0007(14) 
C18 0.047(2) 0.0235(19) 0.037(2) 0.0114(17) 0.0020(18) -0.0066(18) 
C19 0.032(2) 0.0283(19) 0.038(2) 0.0071(17) -0.0047(17) 0.0015(17) 
C20 0.0189(16) 0.0178(15) 0.0309(19) -0.0009(14) 0.0070(14) -0.0026(13) 
C21 0.0213(18) 0.032(2) 0.043(2) -0.0012(17) 0.0130(16) -0.0027(16) 
C22 0.0227(19) 0.031(2) 0.034(2) 0.0007(17) -0.0049(15) -0.0030(15)