#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014974.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_7014974
loop_
_publ_author_name
'Chen, Gui'
'Man, Wai-Lun'
'Yiu, Shek-Man'
'Wong, Tsz-Wing'
'Szeto, Lap'
'Wong, Wing-Tak'
'Lau, Tai-Chu'
_publ_section_title
;
 Binuclear (salen)osmium phosphinidine and phosphiniminato complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1938
_journal_page_last               1944
_journal_paper_doi               10.1039/c0dt01367f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C73 H75.5 F12 N8.5 O6 Os2 P4'
_chemical_formula_weight         1900.20
_chemical_name_systematic
;
?
;
_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                 105.477(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3433(4)
_cell_length_b                   16.2405(3)
_cell_length_c                   25.7370(5)
_cell_measurement_reflns_used    26377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0521
_cell_measurement_theta_min      3.4130
_cell_volume                     7792.0(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85318
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED, Oxford Diffraction Ltd'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3764
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         13665
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0353
_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)+(0.0290P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                8641
_reflns_number_total             13665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01367F.TXT
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C73 H75.50 F12 N8.50 O6 Os2 P4'
_cod_database_code               7014974
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.107572(12) 1.014475(12) 0.354846(9) 0.03923(7) Uani 1 1 d . . .
Os2 Os 0.328042(13) 0.594631(13) 0.466179(10) 0.04772(8) Uani 1 1 d . A .
P1 P 0.27434(8) 0.95221(8) 0.40802(6) 0.0377(4) Uani 1 1 d . . .
P2 P 0.21649(8) 0.67622(8) 0.35635(6) 0.0390(4) Uani 1 1 d . A .
P3 P 0.20034(13) 0.24061(12) 0.08941(9) 0.0817(6) Uani 1 1 d D . .
P4 P 0.4309(2) 0.4941(3) 0.26996(14) 0.1468(12) Uani 1 1 d D . .
F1 F 0.1794(3) 0.2180(3) 0.1424(2) 0.175(3) Uani 1 1 d D . .
F2 F 0.2737(3) 0.2674(4) 0.1249(2) 0.181(3) Uani 1 1 d D . .
F3 F 0.1737(4) 0.3275(3) 0.0962(2) 0.200(3) Uani 1 1 d D . .
F4 F 0.1253(4) 0.2205(6) 0.0532(3) 0.255(4) Uani 1 1 d D . .
F5 F 0.2261(6) 0.1566(3) 0.0851(3) 0.297(6) Uani 1 1 d D . .
F6 F 0.2183(3) 0.2694(4) 0.0373(2) 0.168(2) Uani 1 1 d D . .
F7 F 0.3959(4) 0.4143(5) 0.2867(3) 0.230(4) Uani 1 1 d D . .
F8 F 0.4948(4) 0.4810(5) 0.3208(4) 0.238(4) Uani 1 1 d D . .
F9 F 0.3987(5) 0.5478(7) 0.3053(3) 0.335(7) Uani 1 1 d D . .
F10 F 0.3584(5) 0.5129(5) 0.2254(3) 0.266(5) Uani 1 1 d D . .
F11 F 0.4510(6) 0.4379(5) 0.2297(4) 0.336(7) Uani 1 1 d D . .
F12 F 0.4702(7) 0.5611(5) 0.2490(4) 0.316(6) Uani 1 1 d D . .
O1 O 0.11294(19) 0.92754(19) 0.41095(14) 0.0436(9) Uani 1 1 d . . .
O2 O 0.11470(19) 0.92821(19) 0.30089(14) 0.0460(10) Uani 1 1 d . . .
O3 O 0.3792(2) 0.7011(2) 0.46441(16) 0.0552(11) Uani 1 1 d . . .
O4 O 0.2502(2) 0.6560(2) 0.48809(15) 0.0523(10) Uani 1 1 d . . .
O5 O 0.0047(2) 1.0124(2) 0.33249(15) 0.0541(10) Uani 1 1 d . . .
O6 O 0.3782(2) 0.5762(2) 0.53953(16) 0.0724(13) Uani 1 1 d . . .
N1 N 0.1033(2) 1.1071(2) 0.40514(18) 0.0410(11) Uani 1 1 d . . .
N2 N 0.1062(2) 1.1065(2) 0.30305(18) 0.0452(12) Uani 1 1 d . . .
N3 N 0.4001(3) 0.5285(3) 0.4427(2) 0.0540(13) Uani 1 1 d D . .
N4 N 0.2798(3) 0.4853(3) 0.46654(19) 0.0515(13) Uani 1 1 d D . .
N5 N 0.2172(2) 1.0185(2) 0.37640(17) 0.0427(11) Uani 1 1 d . . .
H5 H 0.2354 1.0626 0.3670 0.051 Uiso 1 1 calc R . .
N6 N 0.2749(2) 0.6109(2) 0.38618(16) 0.0437(12) Uani 1 1 d . . .
H6 H 0.2864 0.5758 0.3649 0.052 Uiso 1 1 calc R A .
C1 C 0.1014(3) 0.9420(3) 0.4586(2) 0.0405(13) Uani 1 1 d . . .
C2 C 0.0953(3) 0.8732(3) 0.4895(2) 0.0529(16) Uani 1 1 d . . .
H2 H 0.0982 0.8209 0.4754 0.063 Uiso 1 1 calc R . .
C3 C 0.0851(3) 0.8804(4) 0.5399(2) 0.0595(17) Uani 1 1 d . . .
H3 H 0.0810 0.8334 0.5595 0.071 Uiso 1 1 calc R . .
C4 C 0.0808(3) 0.9576(4) 0.5619(2) 0.0587(17) Uani 1 1 d . . .
H4 H 0.0733 0.9628 0.5959 0.070 Uiso 1 1 calc R . .
C5 C 0.0877(3) 1.0247(3) 0.5331(2) 0.0494(15) Uani 1 1 d . . .
H5A H 0.0862 1.0762 0.5487 0.059 Uiso 1 1 calc R . .
C6 C 0.0971(3) 1.0214(3) 0.4813(2) 0.0401(13) Uani 1 1 d . . .
C7 C 0.1002(3) 1.0968(3) 0.4544(2) 0.0457(14) Uani 1 1 d . . .
H7 H 0.1000 1.1445 0.4744 0.055 Uiso 1 1 calc R . .
C8 C 0.1088(4) 1.1889(3) 0.3813(3) 0.0595(18) Uani 1 1 d . . .
H8 H 0.1601 1.2005 0.3879 0.071 Uiso 1 1 calc R . .
C9 C 0.0772(4) 1.2604(3) 0.4057(3) 0.0645(19) Uani 1 1 d . . .
H9A H 0.0275 1.2486 0.4041 0.077 Uiso 1 1 calc R . .
H9B H 0.1033 1.2668 0.4433 0.077 Uiso 1 1 calc R . .
C10 C 0.0814(5) 1.3396(4) 0.3755(3) 0.094(3) Uani 1 1 d . . .
H10A H 0.0543 1.3818 0.3882 0.113 Uiso 1 1 calc R . .
H10B H 0.1310 1.3574 0.3841 0.113 Uiso 1 1 calc R . .
C11 C 0.0539(4) 1.3326(4) 0.3164(3) 0.090(2) Uani 1 1 d . . .
H11A H 0.0643 1.3834 0.3001 0.108 Uiso 1 1 calc R . .
H11B H 0.0021 1.3265 0.3073 0.108 Uiso 1 1 calc R . .
C12 C 0.0850(4) 1.2614(3) 0.2923(2) 0.0646(18) Uani 1 1 d . . .
H12A H 0.0597 1.2558 0.2545 0.078 Uiso 1 1 calc R . .
H12B H 0.1351 1.2724 0.2947 0.078 Uiso 1 1 calc R . .
C13 C 0.0790(3) 1.1829(3) 0.3212(2) 0.0556(17) Uani 1 1 d . . .
H13 H 0.0274 1.1739 0.3153 0.067 Uiso 1 1 calc R . .
C14 C 0.1233(3) 1.0991(3) 0.2592(2) 0.0529(16) Uani 1 1 d . . .
H14 H 0.1215 1.1464 0.2386 0.064 Uiso 1 1 calc R . .
C15 C 0.1450(3) 1.0245(4) 0.2385(2) 0.0555(16) Uani 1 1 d . . .
C16 C 0.1726(5) 1.0314(4) 0.1941(3) 0.095(3) Uani 1 1 d . . .
H16 H 0.1777 1.0837 0.1809 0.114 Uiso 1 1 calc R . .
C17 C 0.1923(6) 0.9656(6) 0.1691(3) 0.130(4) Uani 1 1 d U . .
H17 H 0.2107 0.9724 0.1395 0.156 Uiso 1 1 calc R . .
C18 C 0.1844(6) 0.8880(5) 0.1888(3) 0.118(3) Uani 1 1 d . . .
H18 H 0.1979 0.8420 0.1723 0.142 Uiso 1 1 calc R . .
C19 C 0.1572(4) 0.8781(4) 0.2319(3) 0.081(2) Uani 1 1 d . . .
H19 H 0.1518 0.8250 0.2439 0.097 Uiso 1 1 calc R . .
C20 C 0.1371(3) 0.9443(3) 0.2587(2) 0.0517(16) Uani 1 1 d . . .
C21 C 0.4349(3) 0.7092(4) 0.4457(2) 0.0528(16) Uani 1 1 d . A .
C22 C 0.4607(4) 0.7896(4) 0.4432(3) 0.072(2) Uani 1 1 d . . .
H22 H 0.4376 0.8336 0.4545 0.087 Uiso 1 1 calc R . .
C23 C 0.5193(5) 0.8041(5) 0.4244(3) 0.094(3) Uani 1 1 d . . .
H23 H 0.5345 0.8581 0.4227 0.112 Uiso 1 1 calc R . .
C24 C 0.5567(5) 0.7415(6) 0.4080(3) 0.101(3) Uani 1 1 d . . .
H24 H 0.5974 0.7520 0.3964 0.121 Uiso 1 1 calc R . .
C25 C 0.5313(4) 0.6632(5) 0.4094(3) 0.082(2) Uani 1 1 d . A .
H25 H 0.5551 0.6206 0.3973 0.099 Uiso 1 1 calc R . .
C26 C 0.4718(3) 0.6434(4) 0.4279(2) 0.0558(16) Uani 1 1 d . . .
C27 C 0.4534(4) 0.5577(4) 0.4285(2) 0.0561(17) Uani 1 1 d . A .
H27 H 0.4830 0.5202 0.4176 0.067 Uiso 1 1 calc R . .
C28A C 0.3870(5) 0.4360(6) 0.4556(5) 0.037(3) Uiso 0.50 1 d PD A 1
H28A H 0.4045 0.4262 0.4945 0.044 Uiso 0.50 1 calc PR A 1
C29A C 0.4226(7) 0.3756(7) 0.4252(5) 0.041(4) Uiso 0.50 1 d PD A 1
H29A H 0.4070 0.3881 0.3870 0.050 Uiso 0.50 1 calc PR A 1
H29B H 0.4742 0.3834 0.4370 0.050 Uiso 0.50 1 calc PR A 1
C30A C 0.4060(7) 0.2877(7) 0.4335(6) 0.052(3) Uiso 0.50 1 d PD A 1
H30A H 0.4270 0.2726 0.4708 0.062 Uiso 0.50 1 calc PR A 1
H30B H 0.4269 0.2529 0.4111 0.062 Uiso 0.50 1 calc PR A 1
C31A C 0.3255(7) 0.2740(8) 0.4192(6) 0.072(5) Uiso 0.50 1 d PD A 1
H31A H 0.3153 0.2169 0.4253 0.086 Uiso 0.50 1 calc PR A 1
H31B H 0.3045 0.2866 0.3814 0.086 Uiso 0.50 1 calc PR A 1
C32A C 0.2925(11) 0.3309(8) 0.4549(8) 0.063(6) Uiso 0.50 1 d PD A 1
H32A H 0.3161 0.3227 0.4928 0.075 Uiso 0.50 1 calc PR A 1
H32B H 0.2416 0.3199 0.4488 0.075 Uiso 0.50 1 calc PR A 1
C33A C 0.3052(6) 0.4208(6) 0.4369(6) 0.049(4) Uiso 0.50 1 d PD A 1
H33A H 0.2865 0.4280 0.3979 0.059 Uiso 0.50 1 calc PR A 1
C28B C 0.3824(7) 0.4449(8) 0.4270(7) 0.067(4) Uiso 0.50 1 d PD A 2
H28B H 0.3497 0.4502 0.3908 0.081 Uiso 0.50 1 calc PR A 2
C29B C 0.4409(8) 0.3886(7) 0.4183(7) 0.061(5) Uiso 0.50 1 d PD A 2
H29C H 0.4813 0.3880 0.4502 0.073 Uiso 0.50 1 calc PR A 2
H29D H 0.4576 0.4079 0.3881 0.073 Uiso 0.50 1 calc PR A 2
C30B C 0.4091(8) 0.3011(8) 0.4067(7) 0.087(5) Uiso 0.50 1 d PD A 2
H30C H 0.3826 0.2987 0.3690 0.104 Uiso 0.50 1 calc PR A 2
H30D H 0.4487 0.2626 0.4118 0.104 Uiso 0.50 1 calc PR A 2
C31B C 0.3599(10) 0.2709(9) 0.4399(7) 0.079(5) Uiso 0.50 1 d PD A 2
H31C H 0.3885 0.2578 0.4760 0.095 Uiso 0.50 1 calc PR A 2
H31D H 0.3363 0.2207 0.4239 0.095 Uiso 0.50 1 calc PR A 2
C32B C 0.3026(11) 0.3346(9) 0.4434(9) 0.081(8) Uiso 0.50 1 d PD A 2
H32C H 0.2679 0.3390 0.4085 0.097 Uiso 0.50 1 calc PR A 2
H32D H 0.2774 0.3154 0.4691 0.097 Uiso 0.50 1 calc PR A 2
C33B C 0.3339(9) 0.4196(7) 0.4607(6) 0.062(4) Uiso 0.50 1 d PD A 2
H33B H 0.3655 0.4120 0.4971 0.074 Uiso 0.50 1 calc PR A 2
C34 C 0.2243(4) 0.4729(4) 0.4828(2) 0.0619(18) Uani 1 1 d . A .
H34 H 0.2084 0.4188 0.4826 0.074 Uiso 1 1 calc R . .
C35 C 0.1838(4) 0.5348(4) 0.5016(3) 0.0616(18) Uani 1 1 d . . .
C36 C 0.1237(4) 0.5067(5) 0.5181(3) 0.088(2) Uani 1 1 d . A .
H36 H 0.1138 0.4506 0.5162 0.106 Uiso 1 1 calc R . .
C37 C 0.0804(5) 0.5569(6) 0.5362(4) 0.108(3) Uani 1 1 d . . .
H37 H 0.0400 0.5369 0.5451 0.130 Uiso 1 1 calc R A .
C38 C 0.0981(5) 0.6401(6) 0.5414(4) 0.107(3) Uani 1 1 d . A .
H38 H 0.0705 0.6755 0.5559 0.129 Uiso 1 1 calc R . .
C39 C 0.1548(4) 0.6713(4) 0.5257(3) 0.080(2) Uani 1 1 d . . .
H39 H 0.1645 0.7274 0.5289 0.096 Uiso 1 1 calc R A .
C40 C 0.1991(3) 0.6191(4) 0.5046(2) 0.0548(16) Uani 1 1 d . A .
C41 C 0.3577(3) 0.9745(3) 0.3947(2) 0.0456(14) Uani 1 1 d . . .
C42 C 0.4105(4) 1.0195(4) 0.4307(3) 0.0663(18) Uani 1 1 d . . .
H42 H 0.4051 1.0321 0.4647 0.080 Uiso 1 1 calc R . .
C43 C 0.4706(4) 1.0456(5) 0.4164(4) 0.093(3) Uani 1 1 d . . .
H43 H 0.5049 1.0774 0.4402 0.112 Uiso 1 1 calc R . .
C44 C 0.4799(5) 1.0255(5) 0.3684(4) 0.096(3) Uani 1 1 d . . .
H44 H 0.5209 1.0427 0.3591 0.115 Uiso 1 1 calc R . .
C45 C 0.4289(5) 0.9792(5) 0.3325(4) 0.095(3) Uani 1 1 d . . .
H45 H 0.4361 0.9643 0.2994 0.114 Uiso 1 1 calc R . .
C46 C 0.3683(4) 0.9554(4) 0.3454(3) 0.0700(19) Uani 1 1 d . . .
H46 H 0.3335 0.9257 0.3205 0.084 Uiso 1 1 calc R . .
C47 C 0.2853(3) 0.9487(3) 0.4785(2) 0.0391(13) Uani 1 1 d . . .
C48 C 0.3029(3) 0.8772(3) 0.5082(2) 0.0510(15) Uani 1 1 d . . .
H48 H 0.3049 0.8276 0.4906 0.061 Uiso 1 1 calc R . .
C49 C 0.3174(4) 0.8785(4) 0.5635(3) 0.0673(19) Uani 1 1 d . . .
H49 H 0.3294 0.8300 0.5830 0.081 Uiso 1 1 calc R . .
C50 C 0.3143(4) 0.9512(5) 0.5900(3) 0.0704(19) Uani 1 1 d . . .
H50 H 0.3250 0.9521 0.6274 0.084 Uiso 1 1 calc R . .
C51 C 0.2952(3) 1.0224(4) 0.5612(3) 0.0680(19) Uani 1 1 d . . .
H51 H 0.2919 1.0714 0.5790 0.082 Uiso 1 1 calc R . .
C52 C 0.2812(3) 1.0215(3) 0.5061(2) 0.0529(16) Uani 1 1 d . . .
H52 H 0.2686 1.0702 0.4869 0.064 Uiso 1 1 calc R . .
C53 C 0.1300(3) 0.6638(3) 0.3666(2) 0.0404(14) Uani 1 1 d . . .
C54 C 0.1035(3) 0.5850(4) 0.3666(3) 0.0600(18) Uani 1 1 d . A .
H54 H 0.1317 0.5403 0.3625 0.072 Uiso 1 1 calc R . .
C55 C 0.0361(4) 0.5718(4) 0.3727(3) 0.076(2) Uani 1 1 d . . .
H55 H 0.0187 0.5184 0.3725 0.091 Uiso 1 1 calc R A .
C56 C -0.0053(4) 0.6368(4) 0.3791(3) 0.074(2) Uani 1 1 d . A .
H56 H -0.0508 0.6279 0.3838 0.089 Uiso 1 1 calc R . .
C57 C 0.0201(4) 0.7146(4) 0.3785(3) 0.0641(18) Uani 1 1 d . . .
H57 H -0.0084 0.7590 0.3825 0.077 Uiso 1 1 calc R A .
C58 C 0.0872(3) 0.7286(3) 0.3722(2) 0.0542(16) Uani 1 1 d . A .
H58 H 0.1038 0.7823 0.3717 0.065 Uiso 1 1 calc R . .
C59 C 0.2089(3) 0.6704(3) 0.2859(2) 0.0417(14) Uani 1 1 d . . .
C60 C 0.2687(4) 0.6827(4) 0.2683(3) 0.072(2) Uani 1 1 d . A .
H60 H 0.3120 0.6963 0.2927 0.086 Uiso 1 1 calc R . .
C61 C 0.2645(4) 0.6748(5) 0.2139(3) 0.090(2) Uani 1 1 d . . .
H61 H 0.3052 0.6834 0.2018 0.109 Uiso 1 1 calc R A .
C62 C 0.2015(4) 0.6548(4) 0.1783(3) 0.078(2) Uani 1 1 d . A .
H62 H 0.1990 0.6496 0.1419 0.094 Uiso 1 1 calc R . .
C63 C 0.1430(4) 0.6424(4) 0.1954(3) 0.0676(19) Uani 1 1 d . . .
H63 H 0.1001 0.6282 0.1707 0.081 Uiso 1 1 calc R A .
C64 C 0.1452(3) 0.6504(3) 0.2489(2) 0.0537(16) Uani 1 1 d . A .
H64 H 0.1038 0.6423 0.2601 0.064 Uiso 1 1 calc R . .
C65 C 0.2527(3) 0.8492(3) 0.3860(2) 0.0386(13) Uani 1 1 d . A .
C66 C 0.2414(3) 0.7785(3) 0.3761(2) 0.0393(14) Uani 1 1 d . . .
C67 C -0.0310(3) 0.9361(4) 0.3247(3) 0.076(2) Uani 1 1 d . . .
H67A H -0.0125 0.9029 0.3006 0.114 Uiso 1 1 calc R . .
H67B H -0.0814 0.9449 0.3095 0.114 Uiso 1 1 calc R . .
H67C H -0.0234 0.9084 0.3587 0.114 Uiso 1 1 calc R . .
C68 C 0.3827(4) 0.6400(4) 0.5784(3) 0.102(3) Uani 1 1 d . . .
H68A H 0.4074 0.6865 0.5688 0.152 Uiso 1 1 calc R . .
H68B H 0.4086 0.6202 0.6134 0.152 Uiso 1 1 calc R . .
H68C H 0.3353 0.6561 0.5792 0.152 Uiso 1 1 calc R . .
N1S N 0.2125(4) 0.4485(4) 0.3060(3) 0.108(2) Uani 1 1 d U . .
N2S N 0.2838(5) 0.1549(6) 0.3125(4) 0.134(3) Uani 1 1 d U . .
N3S N 0.5553(11) 0.2250(11) 0.3265(8) 0.152(7) Uani 0.50 1 d PDU . .
C1S C 0.2346(6) 0.3862(7) 0.2217(4) 0.186(5) Uani 1 1 d U . .
H1S1 H 0.2038 0.3394 0.2108 0.280 Uiso 1 1 calc R . .
H1S2 H 0.2837 0.3692 0.2287 0.280 Uiso 1 1 calc R . .
H1S3 H 0.2243 0.4266 0.1934 0.280 Uiso 1 1 calc R . .
C2S C 0.2222(5) 0.4220(5) 0.2708(4) 0.100(3) Uani 1 1 d U . .
C3S C 0.3646(7) 0.1768(9) 0.2518(5) 0.219(6) Uani 1 1 d U . .
H3S1 H 0.4117 0.1913 0.2734 0.329 Uiso 1 1 calc R . .
H3S2 H 0.3463 0.2203 0.2266 0.329 Uiso 1 1 calc R . .
H3S3 H 0.3673 0.1269 0.2325 0.329 Uiso 1 1 calc R . .
C4S C 0.3175(7) 0.1648(8) 0.2862(5) 0.138(4) Uani 1 1 d U . .
C5S C 0.5325(12) 0.2659(12) 0.2318(9) 0.154(7) Uani 0.50 1 d PDU . .
H5S1 H 0.5439 0.2193 0.2126 0.231 Uiso 0.50 1 calc PR . .
H5S2 H 0.5572 0.3136 0.2239 0.231 Uiso 0.50 1 calc PR . .
H5S3 H 0.4817 0.2755 0.2208 0.231 Uiso 0.50 1 calc PR . .
C6S C 0.5537(13) 0.2503(14) 0.2862(10) 0.139(7) Uani 0.50 1 d PDU . .
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'
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'
Os Os -1.2165 7.6030 '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'
H H 0.0000 0.0000 '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
O5 Os1 N2 89.16(17) . . ?
O5 Os1 N1 89.33(16) . . ?
N2 Os1 N1 82.78(17) . . ?
O5 Os1 O1 93.08(15) . . ?
N2 Os1 O1 175.90(16) . . ?
N1 Os1 O1 93.81(15) . . ?
O5 Os1 O2 92.15(15) . . ?
N2 Os1 O2 92.95(16) . . ?
N1 Os1 O2 175.47(16) . . ?
O1 Os1 O2 90.39(13) . . ?
O5 Os1 N5 178.17(17) . . ?
N2 Os1 N5 89.14(17) . . ?
N1 Os1 N5 91.13(17) . . ?
O1 Os1 N5 88.66(15) . . ?
O2 Os1 N5 87.26(15) . . ?
O6 Os2 N3 90.18(18) . . ?
O6 Os2 O3 91.97(17) . . ?
N3 Os2 O3 93.97(19) . . ?
O6 Os2 N4 88.32(19) . . ?
N3 Os2 N4 83.5(2) . . ?
O3 Os2 N4 177.49(19) . . ?
O6 Os2 O4 91.25(16) . . ?
N3 Os2 O4 176.25(19) . . ?
O3 Os2 O4 89.45(16) . . ?
N4 Os2 O4 93.04(19) . . ?
O6 Os2 N6 178.11(16) . . ?
N3 Os2 N6 88.20(17) . . ?
O3 Os2 N6 89.11(16) . . ?
N4 Os2 N6 90.53(17) . . ?
O4 Os2 N6 90.31(15) . . ?
N5 P1 C47 114.9(2) . . ?
N5 P1 C41 107.7(2) . . ?
C47 P1 C41 109.8(3) . . ?
N5 P1 C65 113.5(2) . . ?
C47 P1 C65 104.5(2) . . ?
C41 P1 C65 106.2(3) . . ?
N6 P2 C66 112.6(2) . . ?
N6 P2 C53 115.4(2) . . ?
C66 P2 C53 105.1(2) . . ?
N6 P2 C59 108.1(2) . . ?
C66 P2 C59 106.6(2) . . ?
C53 P2 C59 108.6(3) . . ?
F5 P3 F3 177.8(4) . . ?
F5 P3 F2 91.7(5) . . ?
F3 P3 F2 87.5(4) . . ?
F5 P3 F4 92.4(5) . . ?
F3 P3 F4 88.5(5) . . ?
F2 P3 F4 175.7(5) . . ?
F5 P3 F6 93.2(4) . . ?
F3 P3 F6 88.9(3) . . ?
F2 P3 F6 92.5(3) . . ?
F4 P3 F6 86.1(4) . . ?
F5 P3 F1 91.1(4) . . ?
F3 P3 F1 86.8(3) . . ?
F2 P3 F1 87.8(3) . . ?
F4 P3 F1 93.3(4) . . ?
F6 P3 F1 175.6(4) . . ?
F11 P4 F12 86.8(5) . . ?
F11 P4 F9 171.0(7) . . ?
F12 P4 F9 97.3(6) . . ?
F11 P4 F8 101.7(6) . . ?
F12 P4 F8 92.1(6) . . ?
F9 P4 F8 86.2(4) . . ?
F11 P4 F7 84.2(5) . . ?
F12 P4 F7 170.8(5) . . ?
F9 P4 F7 91.9(5) . . ?
F8 P4 F7 87.7(4) . . ?
F11 P4 F10 87.8(6) . . ?
F12 P4 F10 92.0(5) . . ?
F9 P4 F10 84.1(4) . . ?
F8 P4 F10 169.9(5) . . ?
F7 P4 F10 89.7(5) . . ?
C1 O1 Os1 123.6(3) . . ?
C20 O2 Os1 122.7(3) . . ?
C21 O3 Os2 124.1(4) . . ?
C40 O4 Os2 123.2(4) . . ?
C67 O5 Os1 119.2(3) . . ?
C68 O6 Os2 120.1(4) . . ?
C7 N1 C8 123.2(4) . . ?
C7 N1 Os1 123.9(3) . . ?
C8 N1 Os1 112.8(4) . . ?
C14 N2 C13 124.3(4) . . ?
C14 N2 Os1 124.4(4) . . ?
C13 N2 Os1 111.2(4) . . ?
C27 N3 C28B 115.1(7) . . ?
C27 N3 C28A 127.2(6) . . ?
C28B N3 C28A 27.7(6) . . ?
C27 N3 Os2 125.1(4) . . ?
C28B N3 Os2 117.8(6) . . ?
C28A N3 Os2 106.7(5) . . ?
C34 N4 C33A 119.5(6) . . ?
C34 N4 C33B 125.6(6) . . ?
C33A N4 C33B 27.3(7) . . ?
C34 N4 Os2 125.3(4) . . ?
C33A N4 Os2 114.3(5) . . ?
C33B N4 Os2 106.6(6) . . ?
P1 N5 Os1 129.9(2) . . ?
P1 N5 H5 115.1 . . ?
Os1 N5 H5 115.1 . . ?
P2 N6 Os2 132.0(2) . . ?
P2 N6 H6 114.0 . . ?
Os2 N6 H6 114.0 . . ?
O1 C1 C2 116.5(5) . . ?
O1 C1 C6 125.5(5) . . ?
C2 C1 C6 118.0(5) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 123.5(5) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C5 C6 C7 117.8(5) . . ?
C5 C6 C1 117.5(5) . . ?
C7 C6 C1 124.6(5) . . ?
N1 C7 C6 127.4(5) . . ?
N1 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
N1 C8 C13 108.5(5) . . ?
N1 C8 C9 115.6(5) . . ?
C13 C8 C9 112.9(5) . . ?
N1 C8 H8 106.4 . . ?
C13 C8 H8 106.4 . . ?
C9 C8 H8 106.4 . . ?
C10 C9 C8 110.6(5) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 114.2(6) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 114.1(6) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 110.9(5) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C12 118.7(5) . . ?
N2 C13 C8 108.0(4) . . ?
C12 C13 C8 113.4(5) . . ?
N2 C13 H13 105.2 . . ?
C12 C13 H13 105.2 . . ?
C8 C13 H13 105.2 . . ?
N2 C14 C15 125.9(5) . . ?
N2 C14 H14 117.0 . . ?
C15 C14 H14 117.0 . . ?
C16 C15 C20 118.4(5) . . ?
C16 C15 C14 117.0(6) . . ?
C20 C15 C14 124.5(5) . . ?
C17 C16 C15 123.1(7) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 118.3(8) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 122.3(6) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
O2 C20 C19 117.4(5) . . ?
O2 C20 C15 125.5(5) . . ?
C19 C20 C15 117.1(6) . . ?
O3 C21 C22 116.8(6) . . ?
O3 C21 C26 125.4(6) . . ?
C22 C21 C26 117.8(6) . . ?
C23 C22 C21 121.0(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 122.3(8) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 117.1(8) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C24 C25 C26 124.0(7) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C21 117.7(6) . . ?
C25 C26 C27 117.2(6) . . ?
C21 C26 C27 125.0(6) . . ?
N3 C27 C26 125.9(6) . . ?
N3 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
C29A C28A C33A 107.6(9) . . ?
C29A C28A N3 112.7(9) . . ?
C33A C28A N3 107.2(8) . . ?
C29A C28A H28A 109.8 . . ?
C33A C28A H28A 109.8 . . ?
N3 C28A H28A 109.8 . . ?
C30A C29A C28A 113.5(11) . . ?
C30A C29A H29A 108.9 . . ?
C28A C29A H29A 108.9 . . ?
C30A C29A H29B 108.9 . . ?
C28A C29A H29B 108.9 . . ?
H29A C29A H29B 107.7 . . ?
C29A C30A C31A 110.6(10) . . ?
C29A C30A H30A 109.5 . . ?
C31A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C31A C30A H30B 109.5 . . ?
H30A C30A H30B 108.1 . . ?
C30A C31A C32A 109.1(13) . . ?
C30A C31A H31A 109.9 . . ?
C32A C31A H31A 109.9 . . ?
C30A C31A H31B 109.9 . . ?
C32A C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
C31A C32A C33A 104.8(12) . . ?
C31A C32A H32A 110.8 . . ?
C33A C32A H32A 110.8 . . ?
C31A C32A H32B 110.8 . . ?
C33A C32A H32B 110.8 . . ?
H32A C32A H32B 108.9 . . ?
N4 C33A C28A 100.6(9) . . ?
N4 C33A C32A 114.4(9) . . ?
C28A C33A C32A 106.5(12) . . ?
N4 C33A H33A 111.6 . . ?
C28A C33A H33A 111.6 . . ?
C32A C33A H33A 111.6 . . ?
N3 C28B C33B 103.7(10) . . ?
N3 C28B C29B 118.8(10) . . ?
C33B C28B C29B 121.9(13) . . ?
N3 C28B H28B 103.3 . . ?
C33B C28B H28B 103.3 . . ?
C29B C28B H28B 103.3 . . ?
C28B C29B C30B 107.9(12) . . ?
C28B C29B H29C 110.1 . . ?
C30B C29B H29C 110.1 . . ?
C28B C29B H29D 110.1 . . ?
C30B C29B H29D 110.1 . . ?
H29C C29B H29D 108.4 . . ?
C31B C30B C29B 117.7(13) . . ?
C31B C30B H30C 107.9 . . ?
C29B C30B H30C 107.9 . . ?
C31B C30B H30D 107.9 . . ?
C29B C30B H30D 107.9 . . ?
H30C C30B H30D 107.2 . . ?
C30B C31B C32B 112.8(13) . . ?
C30B C31B H31C 109.0 . . ?
C32B C31B H31C 109.0 . . ?
C30B C31B H31D 109.0 . . ?
C32B C31B H31D 109.0 . . ?
H31C C31B H31D 107.8 . . ?
C33B C32B C31B 112.9(15) . . ?
C33B C32B H32C 109.0 . . ?
C31B C32B H32C 109.0 . . ?
C33B C32B H32D 109.0 . . ?
C31B C32B H32D 109.0 . . ?
H32C C32B H32D 107.8 . . ?
C28B C33B C32B 110.0(12) . . ?
C28B C33B N4 114.6(10) . . ?
C32B C33B N4 115.6(12) . . ?
C28B C33B H33B 105.2 . . ?
C32B C33B H33B 105.2 . . ?
N4 C33B H33B 105.2 . . ?
N4 C34 C35 125.8(6) . . ?
N4 C34 H34 117.1 . . ?
C35 C34 H34 117.1 . . ?
C40 C35 C36 118.5(6) . . ?
C40 C35 C34 125.4(6) . . ?
C36 C35 C34 116.1(6) . . ?
C37 C36 C35 123.3(7) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C36 C37 C38 117.6(8) . . ?
C36 C37 H37 121.2 . . ?
C38 C37 H37 121.2 . . ?
C39 C38 C37 122.0(7) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 120.6(7) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
O4 C40 C35 126.2(6) . . ?
O4 C40 C39 115.8(6) . . ?
C35 C40 C39 118.0(6) . . ?
C46 C41 C42 118.1(6) . . ?
C46 C41 P1 120.0(5) . . ?
C42 C41 P1 121.4(5) . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.3(8) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.0(8) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.9(7) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C48 C47 C52 118.1(5) . . ?
C48 C47 P1 122.6(4) . . ?
C52 C47 P1 119.2(4) . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 120.2(6) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.9(6) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.1(6) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 120.9(5) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 118.5(5) . . ?
C58 C53 P2 123.3(4) . . ?
C54 C53 P2 118.1(4) . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.1(6) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 121.0(6) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C57 C58 C53 120.2(5) . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C60 C59 C64 118.9(6) . . ?
C60 C59 P2 118.8(5) . . ?
C64 C59 P2 122.1(5) . . ?
C59 C60 C61 119.7(6) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.2(7) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 120.2(7) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 121.0(6) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C59 119.9(6) . . ?
C63 C64 H64 120.1 . . ?
C59 C64 H64 120.1 . . ?
C66 C65 P1 173.9(5) . . ?
C65 C66 P2 174.1(5) . . ?
O5 C67 H67A 109.5 . . ?
O5 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O6 C68 H68A 109.5 . . ?
O6 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O6 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 179.1(12) . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N2S C4S C3S 178.4(16) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N3S C6S C5S 162(3) . . ?
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
Os1 O5 1.919(4) . ?
Os1 N2 1.998(4) . ?
Os1 N1 2.000(4) . ?
Os1 O1 2.002(3) . ?
Os1 O2 2.003(3) . ?
Os1 N5 2.045(4) . ?
Os2 O6 1.902(4) . ?
Os2 N3 1.978(5) . ?
Os2 O3 1.999(4) . ?
Os2 N4 2.006(5) . ?
Os2 O4 2.009(4) . ?
Os2 N6 2.058(4) . ?
P1 N5 1.601(4) . ?
P1 C47 1.771(5) . ?
P1 C41 1.773(6) . ?
P1 C65 1.780(6) . ?
P2 N6 1.590(4) . ?
P2 C66 1.766(6) . ?
P2 C53 1.772(6) . ?
P2 C59 1.781(6) . ?
P3 F5 1.467(5) . ?
P3 F3 1.528(5) . ?
P3 F2 1.531(5) . ?
P3 F4 1.536(6) . ?
P3 F6 1.545(5) . ?
P3 F1 1.567(5) . ?
P4 F11 1.507(7) . ?
P4 F12 1.507(7) . ?
P4 F9 1.510(6) . ?
P4 F8 1.557(7) . ?
P4 F7 1.574(7) . ?
P4 F10 1.587(8) . ?
O1 C1 1.326(6) . ?
O2 C20 1.299(6) . ?
O3 C21 1.298(7) . ?
O4 C40 1.319(7) . ?
O5 C67 1.405(6) . ?
O6 C68 1.427(7) . ?
N1 C7 1.297(6) . ?
N1 C8 1.479(6) . ?
N2 C14 1.262(7) . ?
N2 C13 1.472(6) . ?
N3 C27 1.272(7) . ?
N3 C28B 1.431(13) . ?
N3 C28A 1.574(12) . ?
N4 C34 1.269(7) . ?
N4 C33A 1.456(12) . ?
N4 C33B 1.530(14) . ?
N5 H5 0.8600 . ?
N6 H6 0.8600 . ?
C1 C2 1.394(7) . ?
C1 C6 1.427(7) . ?
C2 C3 1.368(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.415(7) . ?
C7 H7 0.9300 . ?
C8 C13 1.504(8) . ?
C8 C9 1.523(7) . ?
C8 H8 0.9800 . ?
C9 C10 1.516(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.476(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.512(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.496(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C14 C15 1.431(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(8) . ?
C15 C20 1.427(7) . ?
C16 C17 1.354(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(8) . ?
C19 H19 0.9300 . ?
C21 C22 1.407(8) . ?
C21 C26 1.427(8) . ?
C22 C23 1.365(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.437(8) . ?
C27 H27 0.9300 . ?
C28A C29A 1.527(13) . ?
C28A C33A 1.545(13) . ?
C28A H28A 0.9800 . ?
C29A C30A 1.490(13) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A C31A 1.517(14) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.555(15) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33A 1.572(14) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A H33A 0.9800 . ?
C28B C33B 1.496(14) . ?
C28B C29B 1.518(14) . ?
C28B H28B 0.9800 . ?
C29B C30B 1.545(14) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B C31B 1.520(15) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B C32B 1.536(16) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B C33B 1.526(15) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B H33B 0.9800 . ?
C34 C35 1.434(8) . ?
C34 H34 0.9300 . ?
C35 C40 1.398(8) . ?
C35 C36 1.416(9) . ?
C36 C37 1.340(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.411(8) . ?
C39 H39 0.9300 . ?
C41 C46 1.373(8) . ?
C41 C42 1.390(8) . ?
C42 C43 1.379(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.334(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.358(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.382(7) . ?
C47 C52 1.393(7) . ?
C48 C49 1.374(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.372(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.370(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.369(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.371(7) . ?
C53 C54 1.380(7) . ?
C54 C55 1.371(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.361(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.358(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.369(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.365(8) . ?
C59 C64 1.381(7) . ?
C60 C61 1.388(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.354(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.334(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.371(8) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.184(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
N1S C2S 1.064(8) . ?
N2S C4S 1.070(12) . ?
N3S C6S 1.11(2) . ?
C1S C2S 1.467(11) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C3S C4S 1.444(14) . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
C5S C6S 1.375(17) . ?
C5S H5S1 0.9600 . ?
C5S H5S2 0.9600 . ?
C5S H5S3 0.9600 . ?
