# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2120975'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H25 O6 Os P'
_chemical_formula_moiety         'C31 H25 O6 Os P'
_chemical_formula_weight         714.71
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.58334(10)
_cell_length_b                   9.34707(8)
_cell_length_c                   21.6745(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.6901(7)
_cell_angle_gamma                90.0000
_cell_volume                     2746.19(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8638
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      73.45
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            nONE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400.00
_exptl_absorpt_coefficient_mu    9.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            15904
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_theta_max         74.440
_diffrn_reflns_theta_min         3.260
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5464
_reflns_number_gt                4793
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0996
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5464
_refine_ls_number_parameters     352
_refine_ls_goodness_of_fit_ref   0.397
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1419P)²+53.2162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Os Os -4.9801 6.2216
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.15727(2) 0.32912(2) 0.64771(2) 0.05332(10) Uani 1 1 d . . . . .
P1 P 0.23662(8) 0.50104(10) 0.38738(5) 0.0366(2) Uani 1 1 d . . . . .
O1 O 0.0497(3) 0.4265(6) 0.6442(3) 0.0931(15) Uani 1 1 d . . . . .
O2 O 0.1951(4) 0.3555(6) 0.7227(2) 0.0933(16) Uani 1 1 d . . . . .
O3 O 0.2202(3) 0.4198(4) 0.59456(17) 0.0623(9) Uani 1 1 d . . . . .
O4 O 0.1144(4) 0.1634(5) 0.6278(4) 0.107(2) Uani 1 1 d . . . . .
O5 O 0.2997(2) 0.2116(4) 0.65918(14) 0.0503(7) Uani 1 1 d . . . . .
O6 O 0.3099(3) 0.1448(4) 0.56044(17) 0.0691(11) Uani 1 1 d . . . . .
C1 C 0.3436(4) 0.1556(5) 0.6142(2) 0.0455(10) Uani 1 1 d . . . . .
C2 C 0.4460(3) 0.1012(5) 0.6313(2) 0.0476(10) Uani 1 1 d . . . . .
C3 C 0.4871(4) 0.1065(9) 0.6911(3) 0.0760(18) Uani 1 1 d . . . . .
H1 H 0.451108 0.142623 0.722678 0.091 Uiso 1 1 calc R U . . .
C4 C 0.5836(5) 0.0570(10) 0.7037(3) 0.094(2) Uani 1 1 d . . . . .
H2 H 0.611799 0.061426 0.743909 0.112 Uiso 1 1 calc R U . . .
C5 C 0.6374(5) 0.0018(9) 0.6575(4) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.700206 -0.035070 0.666714 0.104 Uiso 1 1 calc R U . . .
C6 C 0.5975(5) 0.0018(8) 0.5981(4) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.634332 -0.030630 0.566146 0.109 Uiso 1 1 calc R U . . .
C7 C 0.5023(5) 0.0502(7) 0.5856(3) 0.0712(15) Uani 1 1 d . . . . .
H5 H 0.475465 0.048267 0.545012 0.085 Uiso 1 1 calc R U . . .
C8 C 0.3670(3) 0.4646(5) 0.3937(2) 0.0455(10) Uani 1 1 d . . . . .
C9 C 0.4032(5) 0.3611(8) 0.4359(5) 0.105(3) Uani 1 1 d . . . . .
H6 H 0.360772 0.308782 0.459188 0.126 Uiso 1 1 calc R U . . .
C10 C 0.5042(6) 0.3390(10) 0.4419(6) 0.143(5) Uani 1 1 d . . . . .
H7 H 0.530293 0.270588 0.469449 0.172 Uiso 1 1 calc R U . . .
C11 C 0.5673(5) 0.4189(8) 0.4067(5) 0.108(3) Uani 1 1 d . . . . .
H8 H 0.634412 0.398672 0.408418 0.130 Uiso 1 1 calc R U . . .
C12 C 0.5309(4) 0.5233(7) 0.3710(3) 0.0717(16) Uani 1 1 d . . . . .
H9 H 0.573714 0.582054 0.350801 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4299(4) 0.5469(6) 0.3630(3) 0.0595(12) Uani 1 1 d . . . . .
H10 H 0.405492 0.619036 0.336755 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2080(3) 0.5950(5) 0.31626(19) 0.0402(9) Uani 1 1 d . . . . .
C15 C 0.2408(4) 0.5413(5) 0.2609(2) 0.0523(11) Uani 1 1 d . . . . .
H11 H 0.272982 0.453468 0.260573 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2256(4) 0.6175(6) 0.2073(2) 0.0579(12) Uani 1 1 d . . . . .
H12 H 0.247106 0.581621 0.170465 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1780(4) 0.7488(6) 0.2082(2) 0.0588(13) Uani 1 1 d . . . . .
H13 H 0.169695 0.802373 0.172051 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1430(5) 0.8004(5) 0.2619(2) 0.0582(13) Uani 1 1 d . . . . .
H14 H 0.109184 0.886999 0.261693 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1577(4) 0.7242(5) 0.3160(2) 0.0472(10) Uani 1 1 d . . . . .
H15 H 0.134088 0.759312 0.352407 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1686(3) 0.3372(4) 0.3911(2) 0.0394(9) Uani 1 1 d . . . . .
C21 C 0.1121(3) 0.2854(5) 0.3405(2) 0.0491(10) Uani 1 1 d . . . . .
H16 H 0.105829 0.337798 0.304010 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0645(4) 0.1537(6) 0.3450(3) 0.0617(14) Uani 1 1 d . . . . .
H17 H 0.026625 0.118237 0.311119 0.074 Uiso 1 1 calc R U . . .
C23 C 0.0730(4) 0.0767(5) 0.3982(3) 0.0650(15) Uani 1 1 d . . . . .
H18 H 0.042188 -0.011926 0.400159 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1268(4) 0.1290(6) 0.4495(3) 0.0663(14) Uani 1 1 d . . . . .
H19 H 0.130423 0.077292 0.486190 0.080 Uiso 1 1 calc R U . . .
C25 C 0.1754(4) 0.2583(5) 0.4461(3) 0.0555(12) Uani 1 1 d . . . . .
H20 H 0.212660 0.292979 0.480404 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2058(3) 0.6138(4) 0.45031(19) 0.0404(9) Uani 1 1 d . . . . .
C27 C 0.1192(4) 0.6003(6) 0.4784(3) 0.0606(13) Uani 1 1 d . . . . .
H21 H 0.075606 0.527276 0.466346 0.073 Uiso 1 1 calc R U . . .
C28 C 0.0955(5) 0.6945(6) 0.5249(3) 0.0713(17) Uani 1 1 d . . . . .
H22 H 0.036958 0.683418 0.544461 0.086 Uiso 1 1 calc R U . . .
C29 C 0.1590(4) 0.8036(5) 0.5417(2) 0.0530(12) Uani 1 1 d . . . . .
H23 H 0.142835 0.868182 0.572138 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2445(4) 0.8177(6) 0.5145(3) 0.0689(16) Uani 1 1 d . . . . .
H24 H 0.287665 0.891160 0.526591 0.083 Uiso 1 1 calc R U . . .
C31 C 0.2689(4) 0.7233(7) 0.4684(3) 0.0693(16) Uani 1 1 d . . . . .
H25 H 0.328124 0.734227 0.449610 0.083 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.690(5) . ?
Os1 O1 1.719(4) . ?
Os1 O4 1.701(4) . ?
Os1 O3 1.704(4) . ?
Os1 O5 2.225(3) . ?
P1 C20 1.793(4) . ?
P1 C14 1.795(4) . ?
P1 C26 1.794(4) . ?
P1 C8 1.800(4) . ?
O5 C1 1.286(6) . ?
O6 C1 1.229(6) . ?
C1 C2 1.504(7) . ?
C2 C7 1.375(8) . ?
C2 C3 1.378(7) . ?
C3 C4 1.401(9) . ?
C3 H1 0.9300 . ?
C4 C5 1.377(11) . ?
C4 H2 0.9300 . ?
C5 C6 1.365(11) . ?
C5 H3 0.9300 . ?
C6 C7 1.380(9) . ?
C6 H4 0.9300 . ?
C7 H5 0.9300 . ?
C8 C13 1.354(7) . ?
C8 C9 1.399(8) . ?
C9 C10 1.386(10) . ?
C9 H6 0.9300 . ?
C10 C11 1.398(11) . ?
C10 H7 0.9300 . ?
C11 C12 1.321(10) . ?
C11 H8 0.9300 . ?
C12 C13 1.390(8) . ?
C12 H9 0.9300 . ?
C13 H10 0.9300 . ?
C14 C19 1.387(6) . ?
C14 C15 1.400(6) . ?
C15 C16 1.367(7) . ?
C15 H11 0.9300 . ?
C16 C17 1.389(8) . ?
C16 H12 0.9300 . ?
C17 C18 1.373(7) . ?
C17 H13 0.9300 . ?
C18 C19 1.376(7) . ?
C18 H14 0.9300 . ?
C19 H15 0.9300 . ?
C20 C21 1.385(6) . ?
C20 C25 1.399(7) . ?
C21 C22 1.397(7) . ?
C21 H16 0.9300 . ?
C22 C23 1.358(9) . ?
C22 H17 0.9300 . ?
C23 C24 1.379(8) . ?
C23 H18 0.9300 . ?
C24 C25 1.381(7) . ?
C24 H19 0.9300 . ?
C25 H20 0.9300 . ?
C26 C27 1.365(7) . ?
C26 C31 1.375(7) . ?
C27 C28 1.392(7) . ?
C27 H21 0.9300 . ?
C28 C29 1.370(8) . ?
C28 H22 0.9300 . ?
C29 C30 1.343(8) . ?
C29 H23 0.9300 . ?
C30 C31 1.390(7) . ?
C30 H24 0.9300 . ?
C31 H25 0.9300 . ?

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
O2 Os1 O1 99.8(3) . . ?
O2 Os1 O4 117.0(3) . . ?
O1 Os1 O4 101.2(2) . . ?
O2 Os1 O3 116.3(2) . . ?
O1 Os1 O3 99.7(2) . . ?
O4 Os1 O3 117.4(3) . . ?
O2 Os1 O5 75.90(19) . . ?
O1 Os1 O5 175.5(2) . . ?
O4 Os1 O5 81.96(19) . . ?
O3 Os1 O5 81.41(15) . . ?
C20 P1 C14 111.9(2) . . ?
C20 P1 C26 108.7(2) . . ?
C14 P1 C26 108.49(19) . . ?
C20 P1 C8 110.01(19) . . ?
C14 P1 C8 108.4(2) . . ?
C26 P1 C8 109.3(2) . . ?
C1 O5 Os1 124.0(3) . . ?
O6 C1 O5 126.1(5) . . ?
O6 C1 C2 119.2(5) . . ?
O5 C1 C2 114.7(4) . . ?
C7 C2 C3 118.7(5) . . ?
C7 C2 C1 119.2(5) . . ?
C3 C2 C1 122.0(5) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H1 120.4 . . ?
C2 C3 H1 120.4 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H2 119.5 . . ?
C3 C4 H2 119.5 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H3 120.3 . . ?
C6 C5 H3 120.3 . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H4 120.2 . . ?
C5 C6 H4 120.2 . . ?
C2 C7 C6 122.0(6) . . ?
C2 C7 H5 119.0 . . ?
C6 C7 H5 119.0 . . ?
C13 C8 C9 120.4(5) . . ?
C13 C8 P1 120.3(4) . . ?
C9 C8 P1 118.9(4) . . ?
C10 C9 C8 118.0(7) . . ?
C10 C9 H6 121.0 . . ?
C8 C9 H6 121.0 . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H7 119.8 . . ?
C11 C10 H7 119.8 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H8 120.2 . . ?
C10 C11 H8 120.2 . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H9 119.4 . . ?
C13 C12 H9 119.4 . . ?
C8 C13 C12 119.9(5) . . ?
C8 C13 H10 120.1 . . ?
C12 C13 H10 120.1 . . ?
C19 C14 C15 119.5(4) . . ?
C19 C14 P1 120.6(3) . . ?
C15 C14 P1 119.8(3) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H11 119.9 . . ?
C14 C15 H11 119.9 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H12 120.2 . . ?
C15 C16 H12 120.2 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H13 119.7 . . ?
C18 C17 H13 119.7 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H14 119.9 . . ?
C17 C18 H14 119.9 . . ?
C14 C19 C18 119.9(4) . . ?
C14 C19 H15 120.1 . . ?
C18 C19 H15 120.1 . . ?
C21 C20 C25 119.6(4) . . ?
C21 C20 P1 121.6(4) . . ?
C25 C20 P1 118.9(3) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H16 120.4 . . ?
C22 C21 H16 120.4 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H17 119.6 . . ?
C21 C22 H17 119.6 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H18 119.8 . . ?
C24 C23 H18 119.8 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H19 120.1 . . ?
C25 C24 H19 120.1 . . ?
C24 C25 C20 120.0(5) . . ?
C24 C25 H20 120.0 . . ?
C20 C25 H20 120.0 . . ?
C27 C26 C31 118.8(4) . . ?
C27 C26 P1 122.3(3) . . ?
C31 C26 P1 118.8(4) . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H21 119.6 . . ?
C28 C27 H21 119.6 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H22 120.3 . . ?
C27 C28 H22 120.3 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H23 119.9 . . ?
C28 C29 H23 119.9 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H24 119.7 . . ?
C31 C30 H24 119.7 . . ?
C26 C31 C30 120.3(5) . . ?
C26 C31 H25 119.9 . . ?
C30 C31 H25 119.9 . . ?

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
Os1 O5 C1 O6 -8.2(7) . . . . ?
Os1 O5 C1 C2 171.1(3) . . . . ?
O6 C1 C2 C7 4.7(7) . . . . ?
O5 C1 C2 C7 -174.6(5) . . . . ?
O6 C1 C2 C3 -178.2(6) . . . . ?
O5 C1 C2 C3 2.5(7) . . . . ?
C7 C2 C3 C4 -1.5(10) . . . . ?
C1 C2 C3 C4 -178.6(6) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C3 C4 C5 C6 3.1(13) . . . . ?
C4 C5 C6 C7 -3.3(12) . . . . ?
C3 C2 C7 C6 1.3(10) . . . . ?
C1 C2 C7 C6 178.6(6) . . . . ?
C5 C6 C7 C2 1.1(12) . . . . ?
C20 P1 C8 C13 146.6(4) . . . . ?
C14 P1 C8 C13 24.0(5) . . . . ?
C26 P1 C8 C13 -94.1(5) . . . . ?
C20 P1 C8 C9 -40.5(6) . . . . ?
C14 P1 C8 C9 -163.2(6) . . . . ?
C26 P1 C8 C9 78.8(6) . . . . ?
C13 C8 C9 C10 -4.5(13) . . . . ?
P1 C8 C9 C10 -177.3(8) . . . . ?
C8 C9 C10 C11 0.3(18) . . . . ?
C9 C10 C11 C12 5.1(18) . . . . ?
C10 C11 C12 C13 -6.2(14) . . . . ?
C9 C8 C13 C12 3.5(9) . . . . ?
P1 C8 C13 C12 176.3(4) . . . . ?
C11 C12 C13 C8 1.9(10) . . . . ?
C20 P1 C14 C19 112.0(4) . . . . ?
C26 P1 C14 C19 -8.0(4) . . . . ?
C8 P1 C14 C19 -126.5(4) . . . . ?
C20 P1 C14 C15 -71.2(4) . . . . ?
C26 P1 C14 C15 168.9(4) . . . . ?
C8 P1 C14 C15 50.3(4) . . . . ?
C19 C14 C15 C16 1.7(8) . . . . ?
P1 C14 C15 C16 -175.2(4) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 -2.3(9) . . . . ?
C16 C17 C18 C19 2.2(9) . . . . ?
C15 C14 C19 C18 -1.8(7) . . . . ?
P1 C14 C19 C18 175.0(4) . . . . ?
C17 C18 C19 C14 -0.1(8) . . . . ?
C14 P1 C20 C21 8.0(4) . . . . ?
C26 P1 C20 C21 127.8(4) . . . . ?
C8 P1 C20 C21 -112.6(4) . . . . ?
C14 P1 C20 C25 -173.9(4) . . . . ?
C26 P1 C20 C25 -54.0(4) . . . . ?
C8 P1 C20 C25 65.6(4) . . . . ?
C25 C20 C21 C22 -1.4(7) . . . . ?
P1 C20 C21 C22 176.8(4) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C21 C22 C23 C24 1.6(8) . . . . ?
C22 C23 C24 C25 -2.2(9) . . . . ?
C23 C24 C25 C20 1.1(9) . . . . ?
C21 C20 C25 C24 0.7(8) . . . . ?
P1 C20 C25 C24 -177.5(4) . . . . ?
C20 P1 C26 C27 -23.8(5) . . . . ?
C14 P1 C26 C27 98.2(4) . . . . ?
C8 P1 C26 C27 -143.9(4) . . . . ?
C20 P1 C26 C31 160.3(4) . . . . ?
C14 P1 C26 C31 -77.8(5) . . . . ?
C8 P1 C26 C31 40.2(5) . . . . ?
C31 C26 C27 C28 -0.7(9) . . . . ?
P1 C26 C27 C28 -176.6(5) . . . . ?
C26 C27 C28 C29 1.3(10) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 1.0(9) . . . . ?
C27 C26 C31 C30 0.2(9) . . . . ?
P1 C26 C31 C30 176.2(5) . . . . ?
C29 C30 C31 C26 -0.3(10) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20170227
_database_code_depnum_ccdc_archive 'CCDC 2120974'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2021-11-11 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H36 N O6 Os'
_chemical_formula_moiety         'C18 H36 N O6 Os'
_chemical_formula_weight         552.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.5061(6)
_cell_length_b                   14.4323(8)
_cell_length_c                   16.7770(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.4039(16)
_cell_angle_gamma                90.0000
_cell_volume                     2277.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16785
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.54
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100.00
_exptl_absorpt_coefficient_mu    5.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_T_max  0.570

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            21974
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5219
_reflns_number_gt                4607
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0808
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5219
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0307P)²+5.4885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         3.37
_refine_diff_density_min         -2.18
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Os Os -1.2165 7.6030
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.36194(2) 0.79844(2) 0.66253(2) 0.02526(7) Uani 1 1 d . . . . .
O1 O 0.1874(4) 0.8179(3) 0.6761(2) 0.0441(9) Uani 1 1 d . . . . .
O2 O 0.4430(3) 0.8921(2) 0.7119(2) 0.0373(8) Uani 1 1 d . . . . .
O3 O 0.3448(3) 0.8002(2) 0.5599(2) 0.0324(7) Uani 1 1 d . . . . .
O4 O 0.3899(4) 0.6945(2) 0.7108(2) 0.0382(8) Uani 1 1 d . . . . .
O5 O 0.5888(3) 0.7773(2) 0.64996(19) 0.0258(6) Uani 1 1 d . . . . .
O6 O 0.5517(3) 0.6466(2) 0.57700(18) 0.0263(6) Uani 1 1 d . . . . .
N1 N 0.5691(3) 0.3676(2) 0.65259(19) 0.0159(6) Uani 1 1 d . . . . .
C1 C 0.6301(5) 0.7064(3) 0.6125(3) 0.0236(9) Uani 1 1 d . . . . .
C2 C 0.7887(5) 0.6998(3) 0.6143(3) 0.0309(10) Uani 1 1 d . . . . .
H2A H 0.835015 0.752210 0.644626 0.037 Uiso 1 1 calc R U . . .
H2B H 0.823366 0.641653 0.640321 0.037 Uiso 1 1 calc R U . . .
H2C H 0.810986 0.701090 0.559068 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4541(4) 0.4325(3) 0.6122(2) 0.0169(7) Uani 1 1 d . . . . .
H3A H 0.412079 0.404383 0.560357 0.020 Uiso 1 1 calc R U . . .
H3B H 0.500268 0.491131 0.599566 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3332(4) 0.4564(3) 0.6592(2) 0.0221(8) Uani 1 1 d . . . . .
H4A H 0.287082 0.399051 0.674950 0.027 Uiso 1 1 calc R U . . .
H4B H 0.370239 0.491145 0.708735 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2268(4) 0.5151(3) 0.6049(3) 0.0240(8) Uani 1 1 d . . . . .
H5A H 0.183863 0.477175 0.558507 0.029 Uiso 1 1 calc R U . . .
H5B H 0.277559 0.567442 0.583683 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1088(5) 0.5533(3) 0.6480(3) 0.0318(10) Uani 1 1 d . . . . .
H6A H 0.043491 0.590569 0.610235 0.038 Uiso 1 1 calc R U . . .
H6B H 0.056690 0.501873 0.668095 0.038 Uiso 1 1 calc R U . . .
H6C H 0.150425 0.592178 0.693281 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6307(4) 0.4019(3) 0.7358(2) 0.0182(7) Uani 1 1 d . . . . .
H7A H 0.705165 0.357719 0.759187 0.022 Uiso 1 1 calc R U . . .
H7B H 0.554484 0.400557 0.770155 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6949(4) 0.4984(3) 0.7402(3) 0.0246(8) Uani 1 1 d . . . . .
H8A H 0.624757 0.543349 0.713435 0.030 Uiso 1 1 calc R U . . .
H8B H 0.779510 0.499475 0.712131 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7375(5) 0.5253(3) 0.8285(3) 0.0307(10) Uani 1 1 d . . . . .
H9A H 0.801959 0.477197 0.855442 0.037 Uiso 1 1 calc R U . . .
H9B H 0.790918 0.584340 0.831137 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6120(6) 0.5364(4) 0.8743(3) 0.0382(11) Uani 1 1 d . . . . .
H10A H 0.646597 0.553542 0.930301 0.046 Uiso 1 1 calc R U . . .
H10B H 0.548755 0.584985 0.848990 0.046 Uiso 1 1 calc R U . . .
H10C H 0.559807 0.477734 0.873319 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5108(4) 0.2717(3) 0.6660(2) 0.0173(7) Uani 1 1 d . . . . .
H11A H 0.588951 0.234109 0.695344 0.021 Uiso 1 1 calc R U . . .
H11B H 0.437184 0.278115 0.701743 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4471(4) 0.2182(3) 0.5924(3) 0.0207(8) Uani 1 1 d . . . . .
H12A H 0.522153 0.202456 0.559507 0.025 Uiso 1 1 calc R U . . .
H12B H 0.374628 0.256551 0.559175 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3787(4) 0.1295(3) 0.6184(3) 0.0263(9) Uani 1 1 d . . . . .
H13A H 0.450885 0.093325 0.653957 0.032 Uiso 1 1 calc R U . . .
H13B H 0.301994 0.146123 0.649896 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3169(6) 0.0695(3) 0.5472(3) 0.0391(11) Uani 1 1 d . . . . .
H14A H 0.274383 0.013721 0.566981 0.047 Uiso 1 1 calc R U . . .
H14B H 0.243774 0.104504 0.512429 0.047 Uiso 1 1 calc R U . . .
H14C H 0.392685 0.051698 0.516491 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6794(4) 0.3647(3) 0.5960(2) 0.0182(7) Uani 1 1 d . . . . .
H15A H 0.712840 0.428783 0.589107 0.022 Uiso 1 1 calc R U . . .
H15B H 0.632221 0.343249 0.542673 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8086(4) 0.3040(3) 0.6211(3) 0.0216(8) Uani 1 1 d . . . . .
H16A H 0.780547 0.237884 0.618330 0.026 Uiso 1 1 calc R U . . .
H16B H 0.850926 0.318400 0.677146 0.026 Uiso 1 1 calc R U . . .
C17 C 0.9161(4) 0.3227(3) 0.5640(3) 0.0248(8) Uani 1 1 d . . . . .
H17A H 0.871673 0.308506 0.508283 0.030 Uiso 1 1 calc R U . . .
H17B H 0.940706 0.389411 0.566379 0.030 Uiso 1 1 calc R U . . .
C18 C 1.0514(4) 0.2665(4) 0.5835(3) 0.0327(10) Uani 1 1 d . . . . .
H18A H 1.115957 0.281593 0.544841 0.039 Uiso 1 1 calc R U . . .
H18B H 1.097351 0.281311 0.638116 0.039 Uiso 1 1 calc R U . . .
H18C H 1.028264 0.200342 0.579975 0.039 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.706(3) . ?
Os1 O4 1.707(3) . ?
Os1 O2 1.709(3) . ?
Os1 O1 1.730(3) . ?
Os1 O5 2.218(3) . ?
O5 C1 1.292(5) . ?
O6 C1 1.235(5) . ?
N1 C15 1.515(4) . ?
N1 C7 1.516(5) . ?
N1 C11 1.520(5) . ?
N1 C3 1.522(4) . ?
C1 C2 1.507(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.517(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.518(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.517(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O3 Os1 O4 118.47(16) . . ?
O3 Os1 O2 116.57(17) . . ?
O4 Os1 O2 115.94(18) . . ?
O3 Os1 O1 100.27(17) . . ?
O4 Os1 O1 99.59(19) . . ?
O2 Os1 O1 100.42(17) . . ?
O3 Os1 O5 81.77(14) . . ?
O4 Os1 O5 80.66(15) . . ?
O2 Os1 O5 77.25(13) . . ?
O1 Os1 O5 177.46(14) . . ?
C1 O5 Os1 121.6(3) . . ?
C15 N1 C7 112.1(3) . . ?
C15 N1 C11 111.6(3) . . ?
C7 N1 C11 105.1(3) . . ?
C15 N1 C3 104.8(3) . . ?
C7 N1 C3 111.4(3) . . ?
C11 N1 C3 111.9(3) . . ?
O6 C1 O5 125.7(4) . . ?
O6 C1 C2 119.8(4) . . ?
O5 C1 C2 114.5(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 117.1(3) . . ?
N1 C3 H3A 108.0 . . ?
C4 C3 H3A 108.0 . . ?
N1 C3 H3B 108.0 . . ?
C4 C3 H3B 108.0 . . ?
H3A C3 H3B 107.3 . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C4 C5 C6 112.9(3) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 116.3(3) . . ?
N1 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 109.2(3) . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 113.7(4) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 117.1(3) . . ?
C12 C11 H11A 108.0 . . ?
N1 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
N1 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 C13 109.4(3) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 112.6(4) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 116.6(3) . . ?
N1 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C17 108.3(3) . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 C16 113.4(4) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Os1 O5 C1 O6 3.7(6) . . . . ?
Os1 O5 C1 C2 -176.2(3) . . . . ?
C15 N1 C3 C4 -174.6(3) . . . . ?
C7 N1 C3 C4 -53.2(4) . . . . ?
C11 N1 C3 C4 64.2(4) . . . . ?
N1 C3 C4 C5 -175.6(3) . . . . ?
C3 C4 C5 C6 -173.2(4) . . . . ?
C15 N1 C7 C8 59.5(4) . . . . ?
C11 N1 C7 C8 -179.0(3) . . . . ?
C3 N1 C7 C8 -57.6(4) . . . . ?
N1 C7 C8 C9 174.2(3) . . . . ?
C7 C8 C9 C10 -66.2(5) . . . . ?
C15 N1 C11 C12 -55.9(4) . . . . ?
C7 N1 C11 C12 -177.6(3) . . . . ?
C3 N1 C11 C12 61.3(4) . . . . ?
N1 C11 C12 C13 -173.1(3) . . . . ?
C11 C12 C13 C14 -177.7(3) . . . . ?
C7 N1 C15 C16 59.2(4) . . . . ?
C11 N1 C15 C16 -58.4(4) . . . . ?
C3 N1 C15 C16 -179.8(3) . . . . ?
N1 C15 C16 C17 -171.0(3) . . . . ?
C15 C16 C17 C18 179.4(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
