# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2019

####################################################################### 
# 
# 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_mo_os_pbi_dppv_lt
_audit_block_doi                 10.5517/ccdc.csd.cc22dhdd
_database_code_depnum_ccdc_archive 'CCDC 1918633'
loop_
_audit_author_name
_audit_author_address
'Kinga Suwinska'
;Cardinal Stefan Wyszynski University in Warsaw
Poland
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H30 Cl N3 O Os P2'
_chemical_formula_sum            'C39 H30 Cl N3 O Os P2'
_chemical_formula_weight         844.25

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'
Cl Cl 0.1484 0.1585 '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'
Os Os -1.2165 7.6030 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.956(5)
_cell_length_b                   21.353(8)
_cell_length_c                   13.256(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.133(16)
_cell_angle_gamma                90
_cell_volume                     3443(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    184
_cell_measurement_theta_min      1.9176
_cell_measurement_theta_max      23.0823

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   0.5623
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.910
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'D8 VENTURE DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            46125
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7096
_reflns_number_gt                5615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 4.1.2 (2019)'
_computing_publication_material  'APEX3 v2015.9-0 (Bruker AXS)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+3.0930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7096
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.44281(2) 0.65089(2) 0.61754(2) 0.01822(5) Uani 1 1 d . . . . .
Cl1 Cl 0.63492(8) 0.68383(5) 0.68245(8) 0.0320(2) Uani 1 1 d . . . . .
P1 P 0.37612(8) 0.72790(4) 0.49028(7) 0.0207(2) Uani 1 1 d . . . . .
P2 P 0.26228(8) 0.62283(5) 0.56976(8) 0.0240(2) Uani 1 1 d . . . . .
O1 O 0.4957(2) 0.57516(13) 0.4505(2) 0.0366(7) Uani 1 1 d . . . . .
N1 N 0.4248(3) 0.69767(14) 0.7534(2) 0.0247(7) Uani 1 1 d . . . . .
N2 N 0.5045(2) 0.58346(14) 0.7436(2) 0.0221(7) Uani 1 1 d . . . . .
N3 N 0.4623(3) 0.69244(17) 0.9348(2) 0.0358(9) Uani 1 1 d . . . . .
C1 C 0.4681(3) 0.66525(17) 0.8468(3) 0.0261(9) Uani 1 1 d . . . . .
C2 C 0.4095(3) 0.7477(2) 0.8965(3) 0.0342(10) Uani 1 1 d . . . . .
C3 C 0.3798(4) 0.7964(2) 0.9511(4) 0.0500(13) Uani 1 1 d . . . . .
H3 H 0.396597 0.794398 1.026669 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3261(4) 0.8468(2) 0.8937(4) 0.0594(15) Uani 1 1 d . . . . .
H4 H 0.306763 0.880651 0.930154 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2990(4) 0.8496(2) 0.7823(4) 0.0507(13) Uani 1 1 d . . . . .
H5 H 0.260714 0.885200 0.744559 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3263(4) 0.8023(2) 0.7258(4) 0.0407(11) Uani 1 1 d . . . . .
H6 H 0.306687 0.804354 0.649890 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3837(3) 0.75146(18) 0.7838(3) 0.0286(9) Uani 1 1 d . . . . .
C8 C 0.5118(3) 0.60350(18) 0.8427(3) 0.0274(9) Uani 1 1 d . . . . .
C9 C 0.5567(4) 0.5647(2) 0.9317(3) 0.0409(11) Uani 1 1 d . . . . .
H9 H 0.562646 0.578822 1.001456 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5922(4) 0.5060(2) 0.9174(4) 0.0494(13) Uani 1 1 d . . . . .
H10 H 0.621344 0.478729 0.977111 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5855(4) 0.4866(2) 0.8165(4) 0.0443(12) Uani 1 1 d . . . . .
H11 H 0.610542 0.446207 0.805685 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5418(3) 0.52682(18) 0.7318(3) 0.0334(10) Uani 1 1 d . . . . .
H12 H 0.537915 0.513754 0.662131 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4184(3) 0.80934(17) 0.5181(3) 0.0248(9) Uani 1 1 d . . . . .
C14 C 0.5025(3) 0.82560(18) 0.6111(3) 0.0313(9) Uani 1 1 d . . . . .
H14 H 0.542494 0.793727 0.658560 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5295(4) 0.88813(19) 0.6363(3) 0.0385(11) Uani 1 1 d . . . . .
H15 H 0.587273 0.898973 0.700711 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4721(4) 0.9337(2) 0.5677(4) 0.0433(11) Uani 1 1 d . . . . .
H16 H 0.489617 0.976497 0.585082 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3887(4) 0.9183(2) 0.4730(4) 0.0458(12) Uani 1 1 d . . . . .
H17 H 0.349783 0.950420 0.425535 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3618(3) 0.85604(19) 0.4474(3) 0.0370(10) Uani 1 1 d . . . . .
H18 H 0.305203 0.845341 0.382124 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3981(3) 0.71343(18) 0.3641(3) 0.0296(9) Uani 1 1 d . . . . .
C20 C 0.5053(4) 0.7150(2) 0.3653(4) 0.0496(13) Uani 1 1 d . . . . .
H20 H 0.563740 0.725652 0.429259 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5267(6) 0.7009(2) 0.2729(6) 0.082(2) Uani 1 1 d . . . . .
H21 H 0.600258 0.701496 0.273583 0.098 Uiso 1 1 calc R U . . .
C22 C 0.4424(8) 0.6861(3) 0.1797(6) 0.095(3) Uani 1 1 d . . . . .
H22 H 0.457699 0.676953 0.116129 0.114 Uiso 1 1 calc R U . . .
C23 C 0.3374(7) 0.6847(3) 0.1787(4) 0.085(2) Uani 1 1 d . . . . .
H23 H 0.279360 0.674682 0.113975 0.102 Uiso 1 1 calc R U . . .
C24 C 0.3137(4) 0.6977(2) 0.2715(3) 0.0495(13) Uani 1 1 d . . . . .
H24 H 0.240140 0.695747 0.270730 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2074(3) 0.55538(19) 0.4840(3) 0.0269(9) Uani 1 1 d . . . . .
C26 C 0.2735(4) 0.5083(2) 0.4721(4) 0.0438(12) Uani 1 1 d . . . . .
H26 H 0.350393 0.510332 0.509892 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2301(4) 0.4573(2) 0.4053(4) 0.0517(13) Uani 1 1 d . . . . .
H27 H 0.277630 0.425357 0.397223 0.062 Uiso 1 1 calc R U . . .
C28 C 0.1207(5) 0.4532(3) 0.3521(4) 0.0551(14) Uani 1 1 d . . . . .
H28 H 0.091226 0.418927 0.305366 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0532(4) 0.4985(3) 0.3660(4) 0.0731(18) Uani 1 1 d . . . . .
H29 H -0.023994 0.494757 0.331146 0.088 Uiso 1 1 calc R U . . .
C30 C 0.0959(4) 0.5503(3) 0.4307(4) 0.0567(14) Uani 1 1 d . . . . .
H30 H 0.047974 0.582303 0.437972 0.068 Uiso 1 1 calc R U . . .
C31 C 0.2168(3) 0.60795(19) 0.6831(3) 0.0291(9) Uani 1 1 d . . . . .
C32 C 0.2399(3) 0.5498(2) 0.7333(3) 0.0313(9) Uani 1 1 d . . . . .
H32 H 0.274109 0.518224 0.705282 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2133(3) 0.5379(2) 0.8243(3) 0.0389(11) Uani 1 1 d . . . . .
H33 H 0.229053 0.498112 0.858134 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1643(4) 0.5832(2) 0.8655(3) 0.0468(13) Uani 1 1 d . . . . .
H34 H 0.146660 0.574982 0.928152 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1409(4) 0.6402(2) 0.8165(4) 0.0511(13) Uani 1 1 d . . . . .
H35 H 0.106696 0.671496 0.845136 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1667(4) 0.6529(2) 0.7250(4) 0.0420(11) Uani 1 1 d . . . . .
H36 H 0.149792 0.692755 0.691374 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2280(3) 0.73091(19) 0.4557(3) 0.0324(10) Uani 1 1 d . . . . .
H37 H 0.186217 0.763417 0.411322 0.039 Uiso 1 1 calc R U . . .
C38 C 0.1794(3) 0.6868(2) 0.4938(3) 0.0368(10) Uani 1 1 d . . . . .
H38 H 0.102808 0.688634 0.481485 0.044 Uiso 1 1 calc R U . . .
C39 C 0.4723(3) 0.60368(17) 0.5122(3) 0.0223(8) Uani 1 1 d . . . . .


_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 C39 1.865(4) . ?
Os1 N2 2.141(3) . ?
Os1 N1 2.142(3) . ?
Os1 P2 2.2827(13) . ?
Os1 P1 2.3005(11) . ?
Os1 Cl1 2.4404(13) . ?
P1 C37 1.814(4) . ?
P1 C19 1.818(4) . ?
P1 C13 1.822(4) . ?
P2 C38 1.813(4) . ?
P2 C31 1.820(4) . ?
P2 C25 1.821(4) . ?
O1 C39 1.141(4) . ?
N1 C1 1.359(4) . ?
N1 C7 1.382(5) . ?
N2 C12 1.331(5) . ?
N2 C8 1.353(4) . ?
N3 C1 1.328(5) . ?
N3 C2 1.372(5) . ?
C1 C8 1.444(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.416(5) . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C8 C9 1.394(5) . ?
C9 C10 1.371(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.380(5) . ?
C13 C18 1.391(5) . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.376(6) . ?
C19 C20 1.384(6) . ?
C20 C21 1.378(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.364(6) . ?
C25 C30 1.377(6) . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.352(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.357(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.379(6) . ?
C31 C32 1.392(5) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.326(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

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
C39 Os1 N2 95.91(14) . . ?
C39 Os1 N1 172.50(13) . . ?
N2 Os1 N1 77.10(12) . . ?
C39 Os1 P2 96.00(11) . . ?
N2 Os1 P2 96.42(8) . . ?
N1 Os1 P2 87.58(9) . . ?
C39 Os1 P1 87.67(11) . . ?
N2 Os1 P1 176.34(8) . . ?
N1 Os1 P1 99.28(9) . . ?
P2 Os1 P1 83.90(4) . . ?
C39 Os1 Cl1 88.46(11) . . ?
N2 Os1 Cl1 81.78(8) . . ?
N1 Os1 Cl1 87.84(9) . . ?
P2 Os1 Cl1 175.35(3) . . ?
P1 Os1 Cl1 97.62(4) . . ?
C37 P1 C19 105.14(19) . . ?
C37 P1 C13 103.60(18) . . ?
C19 P1 C13 102.52(17) . . ?
C37 P1 Os1 107.95(13) . . ?
C19 P1 Os1 114.52(13) . . ?
C13 P1 Os1 121.53(13) . . ?
C38 P2 C31 106.97(19) . . ?
C38 P2 C25 102.70(19) . . ?
C31 P2 C25 102.08(17) . . ?
C38 P2 Os1 108.09(14) . . ?
C31 P2 Os1 114.13(13) . . ?
C25 P2 Os1 121.56(13) . . ?
C1 N1 C7 103.8(3) . . ?
C1 N1 Os1 113.4(2) . . ?
C7 N1 Os1 142.8(3) . . ?
C12 N2 C8 119.6(3) . . ?
C12 N2 Os1 124.9(2) . . ?
C8 N2 Os1 115.3(2) . . ?
C1 N3 C2 102.9(3) . . ?
N3 C1 N1 116.5(3) . . ?
N3 C1 C8 125.0(3) . . ?
N1 C1 C8 118.4(3) . . ?
N3 C2 C3 129.8(4) . . ?
N3 C2 C7 110.2(3) . . ?
C3 C2 C7 120.0(4) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 117.5(4) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
N1 C7 C6 132.5(4) . . ?
N1 C7 C2 106.6(3) . . ?
C6 C7 C2 120.9(4) . . ?
N2 C8 C9 120.2(4) . . ?
N2 C8 C1 115.4(3) . . ?
C9 C8 C1 124.4(4) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N2 C12 C11 122.5(4) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C18 119.5(4) . . ?
C14 C13 P1 120.7(3) . . ?
C18 C13 P1 119.7(3) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.5(4) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C24 C19 C20 120.2(4) . . ?
C24 C19 P1 122.3(4) . . ?
C20 C19 P1 117.4(3) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.1(5) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C30 118.2(4) . . ?
C26 C25 P2 122.0(3) . . ?
C30 C25 P2 119.8(3) . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.2(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 118.8(4) . . ?
C36 C31 P2 122.8(3) . . ?
C32 C31 P2 118.2(3) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P1 118.6(3) . . ?
C38 C37 H37 120.7 . . ?
P1 C37 H37 120.7 . . ?
C37 C38 P2 118.6(3) . . ?
C37 C38 H38 120.7 . . ?
P2 C38 H38 120.7 . . ?
O1 C39 Os1 176.6(3) . . ?

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
C2 N3 C1 N1 0.6(4) . . . . ?
C2 N3 C1 C8 -176.5(4) . . . . ?
C7 N1 C1 N3 -1.6(4) . . . . ?
Os1 N1 C1 N3 178.2(3) . . . . ?
C7 N1 C1 C8 175.7(3) . . . . ?
Os1 N1 C1 C8 -4.5(4) . . . . ?
C1 N3 C2 C3 -180.0(4) . . . . ?
C1 N3 C2 C7 0.6(4) . . . . ?
N3 C2 C3 C4 -179.3(4) . . . . ?
C7 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C7 -0.9(7) . . . . ?
C1 N1 C7 C6 -177.3(4) . . . . ?
Os1 N1 C7 C6 2.9(7) . . . . ?
C1 N1 C7 C2 1.8(4) . . . . ?
Os1 N1 C7 C2 -177.9(3) . . . . ?
C5 C6 C7 N1 -178.7(4) . . . . ?
C5 C6 C7 C2 2.2(6) . . . . ?
N3 C2 C7 N1 -1.6(4) . . . . ?
C3 C2 C7 N1 178.9(4) . . . . ?
N3 C2 C7 C6 177.7(4) . . . . ?
C3 C2 C7 C6 -1.8(6) . . . . ?
C12 N2 C8 C9 -0.9(5) . . . . ?
Os1 N2 C8 C9 -176.4(3) . . . . ?
C12 N2 C8 C1 -179.3(3) . . . . ?
Os1 N2 C8 C1 5.2(4) . . . . ?
N3 C1 C8 N2 176.6(3) . . . . ?
N1 C1 C8 N2 -0.4(5) . . . . ?
N3 C1 C8 C9 -1.7(6) . . . . ?
N1 C1 C8 C9 -178.8(4) . . . . ?
N2 C8 C9 C10 -0.7(6) . . . . ?
C1 C8 C9 C10 177.6(4) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C8 N2 C12 C11 1.6(6) . . . . ?
Os1 N2 C12 C11 176.7(3) . . . . ?
C10 C11 C12 N2 -0.8(7) . . . . ?
C37 P1 C13 C14 130.1(3) . . . . ?
C19 P1 C13 C14 -120.7(3) . . . . ?
Os1 P1 C13 C14 8.7(4) . . . . ?
C37 P1 C13 C18 -46.7(4) . . . . ?
C19 P1 C13 C18 62.5(3) . . . . ?
Os1 P1 C13 C18 -168.1(3) . . . . ?
C18 C13 C14 C15 1.6(6) . . . . ?
P1 C13 C14 C15 -175.2(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C13 0.7(7) . . . . ?
C14 C13 C18 C17 -1.8(6) . . . . ?
P1 C13 C18 C17 175.0(3) . . . . ?
C37 P1 C19 C24 -10.1(4) . . . . ?
C13 P1 C19 C24 -118.1(4) . . . . ?
Os1 P1 C19 C24 108.3(3) . . . . ?
C37 P1 C19 C20 173.8(3) . . . . ?
C13 P1 C19 C20 65.8(4) . . . . ?
Os1 P1 C19 C20 -67.9(4) . . . . ?
C24 C19 C20 C21 0.3(7) . . . . ?
P1 C19 C20 C21 176.5(4) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C21 C22 C23 -0.7(9) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
C20 C19 C24 C23 -1.3(7) . . . . ?
P1 C19 C24 C23 -177.3(4) . . . . ?
C22 C23 C24 C19 1.4(8) . . . . ?
C38 P2 C25 C26 141.7(3) . . . . ?
C31 P2 C25 C26 -107.6(4) . . . . ?
Os1 P2 C25 C26 20.9(4) . . . . ?
C38 P2 C25 C30 -39.6(4) . . . . ?
C31 P2 C25 C30 71.1(4) . . . . ?
Os1 P2 C25 C30 -160.4(3) . . . . ?
C30 C25 C26 C27 1.8(6) . . . . ?
P2 C25 C26 C27 -179.4(3) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C27 C28 C29 C30 2.8(8) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
P2 C25 C30 C29 -179.2(4) . . . . ?
C28 C29 C30 C25 -1.9(8) . . . . ?
C38 P2 C31 C36 -24.8(4) . . . . ?
C25 P2 C31 C36 -132.3(4) . . . . ?
Os1 P2 C31 C36 94.7(4) . . . . ?
C38 P2 C31 C32 159.3(3) . . . . ?
C25 P2 C31 C32 51.9(3) . . . . ?
Os1 P2 C31 C32 -81.2(3) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
P2 C31 C32 C33 175.7(3) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C32 C31 C36 C35 0.5(6) . . . . ?
P2 C31 C36 C35 -175.3(3) . . . . ?
C34 C35 C36 C31 -0.2(7) . . . . ?
C19 P1 C37 C38 114.4(4) . . . . ?
C13 P1 C37 C38 -138.4(4) . . . . ?
Os1 P1 C37 C38 -8.3(4) . . . . ?
P1 C37 C38 P2 -4.5(5) . . . . ?
C31 P2 C38 C37 138.5(4) . . . . ?
C25 P2 C38 C37 -114.4(4) . . . . ?
Os1 P2 C38 C37 15.2(4) . . . . ?

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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O1 0.95 2.36 3.164(5) 142.0 3_666 yes
C14 H14 Cl1 0.95 2.60 3.447(4) 148.1 . yes
C18 H18 Cl1 0.95 2.87 3.820(5) 178.5 4_575 yes
C26 H26 O1 0.95 2.62 3.326(5) 131.5 3_666 yes

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_Os_pbi_dppe2
_audit_block_doi                 10.5517/ccdc.csd.cc22dhcc
_database_code_depnum_ccdc_archive 'CCDC 1918632'
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Cl N3 O Os P2, 0.5(C3 H7 OH)'
_chemical_formula_sum            'C40.50 H36 Cl N3 O1.50 Os P2'
_chemical_formula_weight         876.31

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'
Cl Cl 0.1484 0.1585 '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'
Os Os -1.2165 7.6030 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   23.138(3)
_cell_length_b                   23.138(3)
_cell_length_c                   26.906(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14404(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.490
_cell_measurement_theta_max      28.253

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             6960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    3.743
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'D8 VENTURE DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            66897
_diffrn_reflns_av_unetI/netI     0.1523
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20025
_reflns_number_gt                12873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.855
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 4.1.2 (2019)'
_computing_publication_material  'APEX3 v2015.9-0 (Bruker AXS)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+9.2369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.166(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20025
_refine_ls_number_parameters     884
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Os1A Os 0.64145(2) 0.18758(2) 0.50508(2) 0.01253(11) Uani 1 1 d . . . . .
Cl1A Cl 0.70831(13) 0.21110(13) 0.57247(12) 0.0234(7) Uani 1 1 d . . . . .
P1A P 0.58450(13) 0.16498(13) 0.43783(12) 0.0150(7) Uani 1 1 d . . . . .
P2A P 0.62548(13) 0.28318(13) 0.48118(12) 0.0128(7) Uani 1 1 d . . . . .
O1A O 0.5417(4) 0.1928(4) 0.5767(3) 0.021(2) Uani 1 1 d . . . . .
N1A N 0.6649(4) 0.1013(4) 0.5210(3) 0.015(2) Uani 1 1 d . . . . .
N2A N 0.7196(4) 0.1747(4) 0.4614(4) 0.020(2) Uani 1 1 d . . . . .
N3A N 0.7328(4) 0.0299(4) 0.5121(4) 0.023(2) Uani 1 1 d . . . . .
C1A C 0.7144(5) 0.0822(4) 0.4996(5) 0.020(3) Uani 1 1 d . . . . .
C2A C 0.6920(5) 0.0126(5) 0.5454(4) 0.020(3) Uani 1 1 d . . . . .
C3A C 0.6879(7) -0.0378(6) 0.5738(5) 0.034(4) Uani 1 1 d . . . . .
H3A H 0.716066 -0.067417 0.570569 0.040 Uiso 1 1 calc R U . . .
C4A C 0.6427(6) -0.0441(6) 0.6063(5) 0.033(3) Uani 1 1 d . . . . .
H4A H 0.638863 -0.078952 0.624767 0.039 Uiso 1 1 calc R U . . .
C5A C 0.6021(5) 0.0001(5) 0.6127(4) 0.023(3) Uani 1 1 d . . . . .
H5A H 0.572052 -0.004849 0.636418 0.027 Uiso 1 1 calc R U . . .
C6A C 0.6043(5) 0.0499(5) 0.5861(4) 0.014(3) Uani 1 1 d . . . . .
H6A H 0.575853 0.079133 0.590079 0.016 Uiso 1 1 calc R U . . .
C7A C 0.6498(5) 0.0566(5) 0.5526(4) 0.016(3) Uani 1 1 d . . . . .
C8A C 0.7438(5) 0.1207(5) 0.4651(4) 0.025(3) Uani 1 1 d . . . . .
C9A C 0.7925(5) 0.1067(5) 0.4383(4) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.808574 0.069106 0.441198 0.043 Uiso 1 1 calc R U . . .
C10A C 0.8180(6) 0.1460(6) 0.4077(5) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.851387 0.136188 0.389056 0.059 Uiso 1 1 calc R U . . .
C11A C 0.7939(5) 0.2005(6) 0.4046(5) 0.045(4) Uani 1 1 d . . . . .
H11A H 0.810676 0.229115 0.383754 0.054 Uiso 1 1 calc R U . . .
C12A C 0.7456(5) 0.2128(5) 0.4318(5) 0.030(3) Uani 1 1 d . . . . .
H12A H 0.729725 0.250606 0.429582 0.036 Uiso 1 1 calc R U . . .
C13A C 0.6222(5) 0.1248(5) 0.3890(4) 0.020(3) Uani 1 1 d . . . . .
C14A C 0.6496(6) 0.1509(6) 0.3498(5) 0.045(4) Uani 1 1 d . . . . .
H14A H 0.647278 0.191707 0.346301 0.054 Uiso 1 1 calc R U . . .
C15A C 0.6796(7) 0.1201(6) 0.3163(5) 0.066(5) Uani 1 1 d . . . . .
H15A H 0.698121 0.139506 0.289559 0.079 Uiso 1 1 calc R U . . .
C16A C 0.6840(6) 0.0610(6) 0.3198(5) 0.053(4) Uani 1 1 d . . . . .
H16A H 0.705506 0.039340 0.296186 0.064 Uiso 1 1 calc R U . . .
C17A C 0.6564(5) 0.0342(5) 0.3588(4) 0.039(3) Uani 1 1 d . . . . .
H17A H 0.658241 -0.006686 0.361410 0.047 Uiso 1 1 calc R U . . .
C18A C 0.6264(5) 0.0646(5) 0.3938(4) 0.027(3) Uani 1 1 d . . . . .
H18A H 0.608786 0.045241 0.421047 0.032 Uiso 1 1 calc R U . . .
C19A C 0.5175(5) 0.1241(4) 0.4462(4) 0.016(3) Uani 1 1 d . . . . .
C20A C 0.5087(5) 0.0904(5) 0.4889(4) 0.022(3) Uani 1 1 d . . . . .
H20A H 0.538888 0.086823 0.512709 0.027 Uiso 1 1 calc R U . . .
C21A C 0.4569(5) 0.0625(5) 0.4968(4) 0.026(3) Uani 1 1 d . . . . .
H21A H 0.451361 0.039571 0.525737 0.031 Uiso 1 1 calc R U . . .
C22A C 0.4138(5) 0.0681(5) 0.4629(5) 0.034(3) Uani 1 1 d . . . . .
H22A H 0.377263 0.050652 0.468873 0.041 Uiso 1 1 calc R U . . .
C23A C 0.4228(6) 0.0985(6) 0.4204(5) 0.062(5) Uani 1 1 d . . . . .
H23A H 0.393336 0.099935 0.395823 0.074 Uiso 1 1 calc R U . . .
C24A C 0.4742(6) 0.1274(5) 0.4126(4) 0.041(3) Uani 1 1 d . . . . .
H24A H 0.479254 0.149827 0.383268 0.049 Uiso 1 1 calc R U . . .
C25A C 0.5694(5) 0.3225(4) 0.5145(5) 0.018(3) Uani 1 1 d . . . . .
C26A C 0.5243(5) 0.3507(5) 0.4900(5) 0.021(3) Uani 1 1 d . . . . .
H26A H 0.520449 0.346807 0.454980 0.025 Uiso 1 1 calc R U . . .
C27A C 0.4857(5) 0.3839(5) 0.5159(5) 0.029(3) Uani 1 1 d . . . . .
H27A H 0.454644 0.402331 0.499009 0.035 Uiso 1 1 calc R U . . .
C28A C 0.4918(6) 0.3905(5) 0.5663(5) 0.033(4) Uani 1 1 d . . . . .
H28A H 0.465792 0.414891 0.583733 0.039 Uiso 1 1 calc R U . . .
C29A C 0.5344(6) 0.3629(5) 0.5918(5) 0.028(3) Uani 1 1 d . . . . .
H29A H 0.537005 0.366994 0.626868 0.034 Uiso 1 1 calc R U . . .
C30A C 0.5739(6) 0.3289(5) 0.5664(5) 0.024(3) Uani 1 1 d . . . . .
H30A H 0.603961 0.309828 0.584038 0.028 Uiso 1 1 calc R U . . .
C31A C 0.6849(5) 0.3354(5) 0.4822(5) 0.018(3) Uani 1 1 d . . . . .
C32A C 0.6994(5) 0.3697(5) 0.4417(6) 0.026(4) Uani 1 1 d . . . . .
H32A H 0.678728 0.365320 0.411403 0.031 Uiso 1 1 calc R U . . .
C33A C 0.7427(6) 0.4094(6) 0.4444(5) 0.033(4) Uani 1 1 d . . . . .
H33A H 0.751613 0.432438 0.416155 0.040 Uiso 1 1 calc R U . . .
C34A C 0.7725(7) 0.4163(6) 0.4859(7) 0.056(6) Uani 1 1 d . . . . .
H34A H 0.804075 0.442618 0.486812 0.067 Uiso 1 1 calc R U . . .
C35A C 0.7579(8) 0.3854(8) 0.5281(7) 0.077(7) Uani 1 1 d . . . . .
H35A H 0.778248 0.391679 0.558265 0.092 Uiso 1 1 calc R U . . .
C36A C 0.7136(7) 0.3452(7) 0.5264(7) 0.059(5) Uani 1 1 d . . . . .
H36A H 0.702947 0.324557 0.555556 0.071 Uiso 1 1 calc R U . . .
C37A C 0.5586(5) 0.2322(5) 0.4090(4) 0.018(3) Uani 1 1 d . . . . .
H37A H 0.551883 0.225558 0.373160 0.021 Uiso 1 1 calc R U . . .
H37B H 0.521417 0.243493 0.424347 0.021 Uiso 1 1 calc R U . . .
C38A C 0.6017(5) 0.2804(5) 0.4155(4) 0.015(3) Uani 1 1 d . . . . .
H38A H 0.583814 0.317718 0.406089 0.018 Uiso 1 1 calc R U . . .
H38B H 0.635499 0.273825 0.393625 0.018 Uiso 1 1 calc R U . . .
C39A C 0.5798(5) 0.1910(5) 0.5472(5) 0.016(3) Uani 1 1 d . . . . .
Os1B Os 0.19486(2) 0.35603(2) 0.49916(2) 0.01596(12) Uani 1 1 d . . . . .
Cl1B Cl 0.22486(13) 0.29976(13) 0.42712(12) 0.0242(7) Uani 1 1 d . . . . .
P1B P 0.16716(14) 0.40181(14) 0.57091(13) 0.0196(8) Uani 1 1 d . . . . .
P2B P 0.28833(14) 0.37481(14) 0.52677(13) 0.0177(8) Uani 1 1 d . . . . .
O1B O 0.1960(4) 0.4622(4) 0.4352(4) 0.031(2) Uani 1 1 d . . . . .
N1B N 0.1097(4) 0.3282(4) 0.4805(4) 0.018(2) Uani 1 1 d . . . . .
N2B N 0.1875(4) 0.2710(4) 0.5350(3) 0.017(2) Uani 1 1 d . . . . .
N3B N 0.0423(4) 0.2570(5) 0.4842(4) 0.028(3) Uani 1 1 d . . . . .
C1B C 0.0952(5) 0.2752(5) 0.4965(5) 0.024(3) Uani 1 1 d . . . . .
C2B C 0.0203(5) 0.3029(6) 0.4571(5) 0.024(3) Uani 1 1 d . . . . .
C3B C -0.0341(6) 0.3094(7) 0.4353(6) 0.035(4) Uani 1 1 d . . . . .
H3B H -0.062907 0.280458 0.438668 0.042 Uiso 1 1 calc R U . . .
C4B C -0.0444(6) 0.3581(7) 0.4093(5) 0.039(4) Uani 1 1 d . . . . .
H4B H -0.080423 0.362247 0.392712 0.046 Uiso 1 1 calc R U . . .
C5B C -0.0031(5) 0.4036(6) 0.4059(5) 0.031(3) Uani 1 1 d . . . . .
H5B H -0.011933 0.437751 0.387858 0.038 Uiso 1 1 calc R U . . .
C6B C 0.0508(5) 0.3975(6) 0.4294(5) 0.027(3) Uani 1 1 d . . . . .
H6B H 0.078973 0.427220 0.427171 0.033 Uiso 1 1 calc R U . . .
C7B C 0.0622(5) 0.3476(5) 0.4559(5) 0.016(3) Uani 1 1 d . . . . .
C8B C 0.1377(5) 0.2430(5) 0.5249(4) 0.018(3) Uani 1 1 d . . . . .
C9B C 0.1288(5) 0.1868(5) 0.5409(4) 0.033(3) Uani 1 1 d . . . . .
H9B H 0.093484 0.167582 0.533577 0.039 Uiso 1 1 calc R U . . .
C10B C 0.1714(5) 0.1588(5) 0.5674(4) 0.029(3) Uani 1 1 d . . . . .
H10B H 0.166600 0.119495 0.576644 0.035 Uiso 1 1 calc R U . . .
C11B C 0.2210(5) 0.1882(5) 0.5804(4) 0.032(3) Uani 1 1 d . . . . .
H11B H 0.249904 0.171059 0.600708 0.038 Uiso 1 1 calc R U . . .
C12B C 0.2267(5) 0.2446(5) 0.5622(4) 0.023(3) Uani 1 1 d . . . . .
H12B H 0.261123 0.265181 0.569957 0.027 Uiso 1 1 calc R U . . .
C13B C 0.1188(5) 0.4645(5) 0.5713(5) 0.024(3) Uani 1 1 d . . . . .
C14B C 0.0978(5) 0.4902(5) 0.5309(5) 0.032(4) Uani 1 1 d . . . . .
H14B H 0.105024 0.473466 0.499219 0.038 Uiso 1 1 calc R U . . .
C15B C 0.0655(5) 0.5409(6) 0.5338(5) 0.045(4) Uani 1 1 d . . . . .
H15B H 0.051686 0.559209 0.504520 0.053 Uiso 1 1 calc R U . . .
C16B C 0.0540(6) 0.5639(6) 0.5799(6) 0.049(4) Uani 1 1 d . . . . .
H16B H 0.032012 0.598410 0.582543 0.059 Uiso 1 1 calc R U . . .
C17B C 0.0740(6) 0.5376(6) 0.6216(5) 0.046(4) Uani 1 1 d . . . . .
H17B H 0.065026 0.553404 0.653324 0.056 Uiso 1 1 calc R U . . .
C18B C 0.1069(6) 0.4885(5) 0.6184(5) 0.043(3) Uani 1 1 d . . . . .
H18B H 0.121682 0.470859 0.647645 0.051 Uiso 1 1 calc R U . . .
C19B C 0.1326(5) 0.3522(5) 0.6132(4) 0.024(3) Uani 1 1 d . . . . .
C20B C 0.0764(5) 0.3340(5) 0.6030(4) 0.035(3) Uani 1 1 d . . . . .
H20B H 0.056190 0.350929 0.575947 0.042 Uiso 1 1 calc R U . . .
C21B C 0.0493(5) 0.2924(5) 0.6309(4) 0.037(3) Uani 1 1 d . . . . .
H21B H 0.010994 0.280577 0.623179 0.045 Uiso 1 1 calc R U . . .
C22B C 0.0787(7) 0.2681(6) 0.6702(5) 0.051(4) Uani 1 1 d . . . . .
H22B H 0.060945 0.238227 0.688961 0.062 Uiso 1 1 calc R U . . .
C23B C 0.1329(6) 0.2863(6) 0.6827(5) 0.041(4) Uani 1 1 d . . . . .
H23B H 0.151750 0.270397 0.710932 0.049 Uiso 1 1 calc R U . . .
C24B C 0.1607(6) 0.3286(5) 0.6538(5) 0.029(3) Uani 1 1 d . . . . .
H24B H 0.198625 0.340901 0.662121 0.034 Uiso 1 1 calc R U . . .
C25B C 0.3270(4) 0.4338(4) 0.4968(5) 0.016(3) Uani 1 1 d . . . . .
C26B C 0.3532(5) 0.4777(5) 0.5241(5) 0.022(3) Uani 1 1 d . . . . .
H26B H 0.347722 0.479342 0.559034 0.027 Uiso 1 1 calc R U . . .
C27B C 0.3872(5) 0.5190(5) 0.5008(6) 0.028(3) Uani 1 1 d . . . . .
H27B H 0.405247 0.548711 0.519687 0.034 Uiso 1 1 calc R U . . .
C28B C 0.3945(5) 0.5164(6) 0.4493(6) 0.034(4) Uani 1 1 d . . . . .
H28B H 0.417943 0.544216 0.432897 0.041 Uiso 1 1 calc R U . . .
C29B C 0.3679(5) 0.4737(6) 0.4227(5) 0.030(3) Uani 1 1 d . . . . .
H29B H 0.372584 0.472418 0.387643 0.035 Uiso 1 1 calc R U . . .
C30B C 0.3341(5) 0.4323(5) 0.4460(5) 0.019(3) Uani 1 1 d . . . . .
H30B H 0.315948 0.402886 0.426938 0.023 Uiso 1 1 calc R U . . .
C31B C 0.3438(5) 0.3177(5) 0.5246(5) 0.024(3) Uani 1 1 d . . . . .
C32B C 0.3745(5) 0.3017(5) 0.5656(5) 0.023(3) Uani 1 1 d . . . . .
H32B H 0.368995 0.321436 0.596214 0.028 Uiso 1 1 calc R U . . .
C33B C 0.4143(6) 0.2561(6) 0.5627(6) 0.035(4) Uani 1 1 d . . . . .
H33B H 0.434178 0.243291 0.591509 0.042 Uiso 1 1 calc R U . . .
C34B C 0.4242(6) 0.2300(6) 0.5172(6) 0.039(4) Uani 1 1 d . . . . .
H34B H 0.452316 0.200216 0.514660 0.046 Uiso 1 1 calc R U . . .
C35B C 0.3941(6) 0.2465(7) 0.4757(6) 0.042(4) Uani 1 1 d . . . . .
H35B H 0.401276 0.228173 0.444717 0.050 Uiso 1 1 calc R U . . .
C36B C 0.3529(6) 0.2903(6) 0.4791(5) 0.035(4) Uani 1 1 d . . . . .
H36B H 0.331188 0.301350 0.450641 0.042 Uiso 1 1 calc R U . . .
C37B C 0.2844(5) 0.3935(6) 0.5918(5) 0.023(3) Uani 1 1 d . . . . .
H37C H 0.281489 0.357770 0.611958 0.028 Uiso 1 1 calc R U . . .
H37D H 0.320011 0.414110 0.601749 0.028 Uiso 1 1 calc R U . . .
C38B C 0.2314(5) 0.4321(5) 0.6019(5) 0.024(3) Uani 1 1 d . . . . .
H38C H 0.238876 0.471635 0.589307 0.029 Uiso 1 1 calc R U . . .
H38D H 0.224454 0.434640 0.638161 0.029 Uiso 1 1 calc R U . . .
C39B C 0.1960(5) 0.4232(5) 0.4613(5) 0.019(3) Uani 1 1 d . . . . .
O1X O 0.1585(8) 0.0159(9) 0.5450(7) 0.029(5) Uiso 0.503(18) 1 d D . P A -1
H1XA H 0.159588 -0.015526 0.560603 0.044 Uiso 0.503(18) 1 calc R U P A -1
C1X C 0.1176(11) 0.0107(11) 0.5026(12) 0.064(9) Uiso 0.503(18) 1 d D . P A -1
H1X H 0.139863 0.004608 0.471198 0.077 Uiso 0.503(18) 1 calc R U P A -1
C2X C 0.0722(12) 0.0572(11) 0.4944(11) 0.055(8) Uiso 0.503(18) 1 d D . P A -1
H2XA H 0.033593 0.040359 0.498417 0.066 Uiso 0.503(18) 1 calc R U P A -1
H2XB H 0.076132 0.072935 0.460803 0.066 Uiso 0.503(18) 1 calc R U P A -1
H2XC H 0.077583 0.088177 0.518807 0.066 Uiso 0.503(18) 1 calc R U P A -1
C3X C 0.0900(12) -0.0473(11) 0.5190(9) 0.053(9) Uiso 0.503(18) 1 d D . P A -1
H3XA H 0.077363 -0.044312 0.553677 0.080 Uiso 0.503(18) 1 calc R U P A -1
H3XB H 0.118434 -0.078386 0.515839 0.080 Uiso 0.503(18) 1 calc R U P A -1
H3XC H 0.056548 -0.055707 0.497808 0.080 Uiso 0.503(18) 1 calc R U P A -1
O1Y O 0.1622(9) 0.0308(9) 0.5321(8) 0.044(7) Uiso 0.497(18) 1 d D . P A -2
H2Y H 0.187613 0.007227 0.541375 0.067 Uiso 0.497(18) 1 calc R U P A -2
C1Y C 0.1079(11) 0.0001(14) 0.5237(10) 0.063(11) Uiso 0.497(18) 1 d D . P A -2
H1Y H 0.115434 -0.041752 0.517218 0.076 Uiso 0.497(18) 1 calc R U P A -2
C2Y C 0.0584(12) 0.0071(14) 0.5607(11) 0.075(11) Uiso 0.497(18) 1 d D . P A -2
H2YA H 0.026160 -0.018008 0.550985 0.113 Uiso 0.497(18) 1 calc R U P A -2
H2YB H 0.045419 0.047404 0.560947 0.113 Uiso 0.497(18) 1 calc R U P A -2
H2YC H 0.071718 -0.003717 0.594018 0.113 Uiso 0.497(18) 1 calc R U P A -2
C3Y C 0.0954(12) 0.0323(12) 0.4740(9) 0.044(8) Uiso 0.497(18) 1 d D . P A -2
H3YA H 0.110204 0.009420 0.446129 0.066 Uiso 0.497(18) 1 calc R U P A -2
H3YB H 0.114539 0.070110 0.474413 0.066 Uiso 0.497(18) 1 calc R U P A -2
H3YC H 0.053627 0.037717 0.470179 0.066 Uiso 0.497(18) 1 calc R U P A -2


_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
Os1A C39A 1.825(13) . ?
Os1A N1A 2.113(9) . ?
Os1A N2A 2.176(10) . ?
Os1A P1A 2.299(3) . ?
Os1A P2A 2.333(3) . ?
Os1A Cl1A 2.445(3) . ?
P1A C19A 1.830(11) . ?
P1A C13A 1.830(11) . ?
P1A C37A 1.837(12) . ?
P2A C25A 1.821(12) . ?
P2A C31A 1.831(12) . ?
P2A C38A 1.852(12) . ?
O1A C39A 1.185(14) . ?
N1A C1A 1.357(14) . ?
N1A C7A 1.383(14) . ?
N2A C12A 1.331(14) . ?
N2A C8A 1.374(14) . ?
N3A C1A 1.327(13) . ?
N3A C2A 1.363(14) . ?
C1A C8A 1.455(16) . ?
C2A C3A 1.397(17) . ?
C2A C7A 1.423(16) . ?
C3A C4A 1.372(18) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.400(18) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.358(15) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.394(16) . ?
C6A H6A 0.9500 . ?
C8A C9A 1.376(15) . ?
C9A C10A 1.359(16) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.382(17) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.366(16) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.371(17) . ?
C13A C18A 1.403(15) . ?
C14A C15A 1.344(18) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.375(18) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.375(16) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.365(14) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C24A 1.352(15) . ?
C19A C20A 1.404(15) . ?
C20A C21A 1.379(15) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.358(15) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.358(16) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.382(17) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.396(16) . ?
C25A C30A 1.408(17) . ?
C26A C27A 1.371(16) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.372(18) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.359(18) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.388(17) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.381(19) . ?
C31A C32A 1.391(18) . ?
C32A C33A 1.361(17) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.32(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.38(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.38(2) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.507(15) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
Os1B C39B 1.857(13) . ?
Os1B N1B 2.134(9) . ?
Os1B N2B 2.198(9) . ?
Os1B P1B 2.293(3) . ?
Os1B P2B 2.328(3) . ?
Os1B Cl1B 2.436(3) . ?
P1B C19B 1.803(12) . ?
P1B C13B 1.831(12) . ?
P1B C38B 1.844(12) . ?
P2B C37B 1.805(13) . ?
P2B C25B 1.820(12) . ?
P2B C31B 1.843(13) . ?
O1B C39B 1.144(14) . ?
N1B C1B 1.342(14) . ?
N1B C7B 1.358(15) . ?
N2B C12B 1.315(14) . ?
N2B C8B 1.350(14) . ?
N3B C1B 1.336(14) . ?
N3B C2B 1.385(16) . ?
C1B C8B 1.451(16) . ?
C2B C3B 1.396(18) . ?
C2B C7B 1.419(16) . ?
C3B C4B 1.347(18) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.424(18) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.406(17) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.381(17) . ?
C6B H6B 0.9500 . ?
C8B C9B 1.385(15) . ?
C9B C10B 1.378(16) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.381(15) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.400(16) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.332(16) . ?
C13B C18B 1.410(16) . ?
C14B C15B 1.393(17) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.376(17) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.358(18) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.371(16) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C24B 1.383(17) . ?
C19B C20B 1.395(16) . ?
C20B C21B 1.370(15) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.379(17) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.363(18) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.406(17) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C30B 1.376(17) . ?
C25B C26B 1.393(16) . ?
C26B C27B 1.388(16) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.397(19) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.368(18) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.386(16) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.365(18) . ?
C31B C36B 1.395(19) . ?
C32B C33B 1.402(17) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.38(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.370(18) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.394(18) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.541(16) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
O1X C1X 1.49(2) . ?
O1X H1XA 0.8400 . ?
C1X C2X 1.52(2) . ?
C1X C3X 1.55(2) . ?
C1X H1X 1.0000 . ?
C2X H2XA 0.9800 . ?
C2X H2XB 0.9800 . ?
C2X H2XC 0.9800 . ?
C3X H3XA 0.9800 . ?
C3X H3XB 0.9800 . ?
C3X H3XC 0.9800 . ?
O1Y C1Y 1.46(2) . ?
O1Y H2Y 0.8400 . ?
C1Y C2Y 1.53(2) . ?
C1Y C3Y 1.56(2) . ?
C1Y H1Y 1.0000 . ?
C2Y H2YA 0.9800 . ?
C2Y H2YB 0.9800 . ?
C2Y H2YC 0.9800 . ?
C3Y H3YA 0.9800 . ?
C3Y H3YB 0.9800 . ?
C3Y H3YC 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
C39A Os1A N1A 96.7(4) . . ?
C39A Os1A N2A 172.4(4) . . ?
N1A Os1A N2A 76.6(3) . . ?
C39A Os1A P1A 92.9(4) . . ?
N1A Os1A P1A 95.3(3) . . ?
N2A Os1A P1A 91.1(3) . . ?
C39A Os1A P2A 90.3(4) . . ?
N1A Os1A P2A 173.0(3) . . ?
N2A Os1A P2A 96.4(3) . . ?
P1A Os1A P2A 84.72(11) . . ?
C39A Os1A Cl1A 91.4(4) . . ?
N1A Os1A Cl1A 84.1(3) . . ?
N2A Os1A Cl1A 84.6(3) . . ?
P1A Os1A Cl1A 175.69(11) . . ?
P2A Os1A Cl1A 95.37(10) . . ?
C19A P1A C13A 103.3(5) . . ?
C19A P1A C37A 102.3(5) . . ?
C13A P1A C37A 106.4(5) . . ?
C19A P1A Os1A 120.4(4) . . ?
C13A P1A Os1A 114.1(4) . . ?
C37A P1A Os1A 109.0(4) . . ?
C25A P2A C31A 101.4(5) . . ?
C25A P2A C38A 106.0(6) . . ?
C31A P2A C38A 105.1(6) . . ?
C25A P2A Os1A 116.8(4) . . ?
C31A P2A Os1A 120.2(4) . . ?
C38A P2A Os1A 106.1(4) . . ?
C1A N1A C7A 103.3(9) . . ?
C1A N1A Os1A 116.0(7) . . ?
C7A N1A Os1A 140.1(8) . . ?
C12A N2A C8A 117.5(10) . . ?
C12A N2A Os1A 127.5(8) . . ?
C8A N2A Os1A 115.1(8) . . ?
C1A N3A C2A 102.2(9) . . ?
N3A C1A N1A 117.4(11) . . ?
N3A C1A C8A 124.7(10) . . ?
N1A C1A C8A 117.8(10) . . ?
N3A C2A C3A 130.7(12) . . ?
N3A C2A C7A 110.8(10) . . ?
C3A C2A C7A 118.4(12) . . ?
C4A C3A C2A 119.3(13) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C4A C5A 120.8(13) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 122.0(12) . . ?
C6A C5A H5A 119.0 . . ?
C4A C5A H5A 119.0 . . ?
C5A C6A C7A 117.6(11) . . ?
C5A C6A H6A 121.2 . . ?
C7A C6A H6A 121.2 . . ?
N1A C7A C6A 132.1(11) . . ?
N1A C7A C2A 106.2(10) . . ?
C6A C7A C2A 121.8(11) . . ?
N2A C8A C9A 120.6(11) . . ?
N2A C8A C1A 114.4(10) . . ?
C9A C8A C1A 125.0(11) . . ?
C10A C9A C8A 121.0(12) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C11A 118.2(11) . . ?
C9A C10A H10A 120.9 . . ?
C11A C10A H10A 120.9 . . ?
C12A C11A C10A 119.1(12) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
N2A C12A C11A 123.6(12) . . ?
N2A C12A H12A 118.2 . . ?
C11A C12A H12A 118.2 . . ?
C14A C13A C18A 118.5(11) . . ?
C14A C13A P1A 123.2(9) . . ?
C18A C13A P1A 118.2(8) . . ?
C15A C14A C13A 121.4(13) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C14A C15A C16A 121.3(13) . . ?
C14A C15A H15A 119.3 . . ?
C16A C15A H15A 119.3 . . ?
C15A C16A C17A 117.8(12) . . ?
C15A C16A H16A 121.1 . . ?
C17A C16A H16A 121.1 . . ?
C18A C17A C16A 122.1(12) . . ?
C18A C17A H17A 119.0 . . ?
C16A C17A H17A 119.0 . . ?
C17A C18A C13A 118.9(11) . . ?
C17A C18A H18A 120.6 . . ?
C13A C18A H18A 120.6 . . ?
C24A C19A C20A 118.2(10) . . ?
C24A C19A P1A 121.0(9) . . ?
C20A C19A P1A 120.7(9) . . ?
C21A C20A C19A 120.8(11) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C22A C21A C20A 119.4(11) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C21A C22A C23A 120.2(12) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A C24A 120.8(12) . . ?
C22A C23A H23A 119.6 . . ?
C24A C23A H23A 119.6 . . ?
C19A C24A C23A 120.5(11) . . ?
C19A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C26A C25A C30A 118.4(11) . . ?
C26A C25A P2A 122.2(10) . . ?
C30A C25A P2A 119.2(9) . . ?
C27A C26A C25A 120.6(12) . . ?
C27A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C26A C27A C28A 119.8(12) . . ?
C26A C27A H27A 120.1 . . ?
C28A C27A H27A 120.1 . . ?
C29A C28A C27A 121.5(12) . . ?
C29A C28A H28A 119.2 . . ?
C27A C28A H28A 119.2 . . ?
C28A C29A C30A 119.7(13) . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A H29A 120.2 . . ?
C29A C30A C25A 119.9(12) . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C36A C31A C32A 117.8(12) . . ?
C36A C31A P2A 118.9(10) . . ?
C32A C31A P2A 123.1(10) . . ?
C33A C32A C31A 121.4(14) . . ?
C33A C32A H32A 119.3 . . ?
C31A C32A H32A 119.3 . . ?
C34A C33A C32A 120.7(14) . . ?
C34A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C33A C34A C35A 120.1(13) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C36A C35A C34A 120.2(15) . . ?
C36A C35A H35A 119.9 . . ?
C34A C35A H35A 119.9 . . ?
C31A C36A C35A 119.6(15) . . ?
C31A C36A H36A 120.2 . . ?
C35A C36A H36A 120.2 . . ?
C38A C37A P1A 111.3(8) . . ?
C38A C37A H37A 109.4 . . ?
P1A C37A H37A 109.4 . . ?
C38A C37A H37B 109.4 . . ?
P1A C37A H37B 109.4 . . ?
H37A C37A H37B 108.0 . . ?
C37A C38A P2A 109.4(8) . . ?
C37A C38A H38A 109.8 . . ?
P2A C38A H38A 109.8 . . ?
C37A C38A H38B 109.8 . . ?
P2A C38A H38B 109.8 . . ?
H38A C38A H38B 108.2 . . ?
O1A C39A Os1A 176.4(10) . . ?
C39B Os1B N1B 97.8(4) . . ?
C39B Os1B N2B 172.0(4) . . ?
N1B Os1B N2B 76.2(4) . . ?
C39B Os1B P1B 94.5(4) . . ?
N1B Os1B P1B 94.6(3) . . ?
N2B Os1B P1B 91.3(3) . . ?
C39B Os1B P2B 90.3(4) . . ?
N1B Os1B P2B 171.8(3) . . ?
N2B Os1B P2B 95.7(3) . . ?
P1B Os1B P2B 84.54(12) . . ?
C39B Os1B Cl1B 90.4(4) . . ?
N1B Os1B Cl1B 85.1(3) . . ?
N2B Os1B Cl1B 83.8(3) . . ?
P1B Os1B Cl1B 175.06(11) . . ?
P2B Os1B Cl1B 95.10(11) . . ?
C19B P1B C13B 103.3(5) . . ?
C19B P1B C38B 108.3(6) . . ?
C13B P1B C38B 100.9(5) . . ?
C19B P1B Os1B 111.1(4) . . ?
C13B P1B Os1B 122.8(4) . . ?
C38B P1B Os1B 109.4(4) . . ?
C37B P2B C25B 106.0(6) . . ?
C37B P2B C31B 103.8(6) . . ?
C25B P2B C31B 100.5(5) . . ?
C37B P2B Os1B 107.9(4) . . ?
C25B P2B Os1B 117.0(4) . . ?
C31B P2B Os1B 120.2(4) . . ?
C1B N1B C7B 104.9(9) . . ?
C1B N1B Os1B 115.5(8) . . ?
C7B N1B Os1B 139.6(8) . . ?
C12B N2B C8B 118.6(10) . . ?
C12B N2B Os1B 127.3(8) . . ?
C8B N2B Os1B 114.0(7) . . ?
C1B N3B C2B 103.0(10) . . ?
N3B C1B N1B 115.9(11) . . ?
N3B C1B C8B 126.1(11) . . ?
N1B C1B C8B 118.0(10) . . ?
N3B C2B C3B 129.5(12) . . ?
N3B C2B C7B 108.7(11) . . ?
C3B C2B C7B 121.8(13) . . ?
C4B C3B C2B 118.0(14) . . ?
C4B C3B H3B 121.0 . . ?
C2B C3B H3B 121.0 . . ?
C3B C4B C5B 122.1(13) . . ?
C3B C4B H4B 118.9 . . ?
C5B C4B H4B 118.9 . . ?
C6B C5B C4B 119.5(13) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C7B C6B C5B 119.1(12) . . ?
C7B C6B H6B 120.5 . . ?
C5B C6B H6B 120.5 . . ?
N1B C7B C6B 133.0(11) . . ?
N1B C7B C2B 107.4(11) . . ?
C6B C7B C2B 119.4(12) . . ?
N2B C8B C9B 121.0(10) . . ?
N2B C8B C1B 116.0(10) . . ?
C9B C8B C1B 123.0(10) . . ?
C10B C9B C8B 119.7(11) . . ?
C10B C9B H9B 120.2 . . ?
C8B C9B H9B 120.2 . . ?
C9B C10B C11B 119.7(11) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B C12B 116.7(11) . . ?
C10B C11B H11B 121.7 . . ?
C12B C11B H11B 121.7 . . ?
N2B C12B C11B 124.2(12) . . ?
N2B C12B H12B 117.9 . . ?
C11B C12B H12B 117.9 . . ?
C14B C13B C18B 119.1(12) . . ?
C14B C13B P1B 124.8(10) . . ?
C18B C13B P1B 115.9(9) . . ?
C13B C14B C15B 121.7(13) . . ?
C13B C14B H14B 119.2 . . ?
C15B C14B H14B 119.2 . . ?
C16B C15B C14B 118.7(13) . . ?
C16B C15B H15B 120.6 . . ?
C14B C15B H15B 120.6 . . ?
C17B C16B C15B 120.5(12) . . ?
C17B C16B H16B 119.8 . . ?
C15B C16B H16B 119.8 . . ?
C16B C17B C18B 120.5(12) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C17B C18B C13B 119.5(12) . . ?
C17B C18B H18B 120.2 . . ?
C13B C18B H18B 120.2 . . ?
C24B C19B C20B 118.2(11) . . ?
C24B C19B P1B 122.8(9) . . ?
C20B C19B P1B 118.8(9) . . ?
C21B C20B C19B 122.1(12) . . ?
C21B C20B H20B 118.9 . . ?
C19B C20B H20B 118.9 . . ?
C20B C21B C22B 118.7(12) . . ?
C20B C21B H21B 120.7 . . ?
C22B C21B H21B 120.7 . . ?
C23B C22B C21B 121.2(12) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C22B C23B C24B 119.9(13) . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B H23B 120.1 . . ?
C19B C24B C23B 119.8(13) . . ?
C19B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C30B C25B C26B 119.3(11) . . ?
C30B C25B P2B 118.7(9) . . ?
C26B C25B P2B 121.8(10) . . ?
C27B C26B C25B 120.8(12) . . ?
C27B C26B H26B 119.6 . . ?
C25B C26B H26B 119.6 . . ?
C26B C27B C28B 119.1(12) . . ?
C26B C27B H27B 120.5 . . ?
C28B C27B H27B 120.5 . . ?
C29B C28B C27B 119.8(13) . . ?
C29B C28B H28B 120.1 . . ?
C27B C28B H28B 120.1 . . ?
C28B C29B C30B 121.1(13) . . ?
C28B C29B H29B 119.4 . . ?
C30B C29B H29B 119.4 . . ?
C25B C30B C29B 119.9(12) . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C32B C31B C36B 120.5(12) . . ?
C32B C31B P2B 122.1(11) . . ?
C36B C31B P2B 117.3(10) . . ?
C31B C32B C33B 120.0(13) . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 119.2(13) . . ?
C34B C33B H33B 120.4 . . ?
C32B C33B H33B 120.4 . . ?
C35B C34B C33B 120.9(13) . . ?
C35B C34B H34B 119.5 . . ?
C33B C34B H34B 119.5 . . ?
C34B C35B C36B 119.8(14) . . ?
C34B C35B H35B 120.1 . . ?
C36B C35B H35B 120.1 . . ?
C35B C36B C31B 119.4(13) . . ?
C35B C36B H36B 120.3 . . ?
C31B C36B H36B 120.3 . . ?
C38B C37B P2B 110.5(9) . . ?
C38B C37B H37C 109.5 . . ?
P2B C37B H37C 109.5 . . ?
C38B C37B H37D 109.5 . . ?
P2B C37B H37D 109.5 . . ?
H37C C37B H37D 108.1 . . ?
C37B C38B P1B 109.9(8) . . ?
C37B C38B H38C 109.7 . . ?
P1B C38B H38C 109.7 . . ?
C37B C38B H38D 109.7 . . ?
P1B C38B H38D 109.7 . . ?
H38C C38B H38D 108.2 . . ?
O1B C39B Os1B 175.3(11) . . ?
C1X O1X H1XA 109.5 . . ?
O1X C1X C2X 120(2) . . ?
O1X C1X C3X 97(2) . . ?
C2X C1X C3X 112(2) . . ?
O1X C1X H1X 109.4 . . ?
C2X C1X H1X 109.4 . . ?
C3X C1X H1X 109.4 . . ?
C1X C2X H2XA 109.5 . . ?
C1X C2X H2XB 109.5 . . ?
H2XA C2X H2XB 109.5 . . ?
C1X C2X H2XC 109.5 . . ?
H2XA C2X H2XC 109.5 . . ?
H2XB C2X H2XC 109.5 . . ?
C1X C3X H3XA 109.5 . . ?
C1X C3X H3XB 109.5 . . ?
H3XA C3X H3XB 109.5 . . ?
C1X C3X H3XC 109.5 . . ?
H3XA C3X H3XC 109.5 . . ?
H3XB C3X H3XC 109.5 . . ?
C1Y O1Y H2Y 109.5 . . ?
O1Y C1Y C2Y 119(2) . . ?
O1Y C1Y C3Y 93(2) . . ?
C2Y C1Y C3Y 112(2) . . ?
O1Y C1Y H1Y 110.3 . . ?
C2Y C1Y H1Y 110.3 . . ?
C3Y C1Y H1Y 110.3 . . ?
C1Y C2Y H2YA 109.5 . . ?
C1Y C2Y H2YB 109.5 . . ?
H2YA C2Y H2YB 109.5 . . ?
C1Y C2Y H2YC 109.5 . . ?
H2YA C2Y H2YC 109.5 . . ?
H2YB C2Y H2YC 109.5 . . ?
C1Y C3Y H3YA 109.5 . . ?
C1Y C3Y H3YB 109.5 . . ?
H3YA C3Y H3YB 109.5 . . ?
C1Y C3Y H3YC 109.5 . . ?
H3YA C3Y H3YC 109.5 . . ?
H3YB C3Y H3YC 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
C2A N3A C1A N1A -0.5(14) . . . . ?
C2A N3A C1A C8A 178.6(11) . . . . ?
C7A N1A C1A N3A 1.8(14) . . . . ?
Os1A N1A C1A N3A 174.6(8) . . . . ?
C7A N1A C1A C8A -177.4(10) . . . . ?
Os1A N1A C1A C8A -4.6(14) . . . . ?
C1A N3A C2A C3A -177.0(13) . . . . ?
C1A N3A C2A C7A -1.0(13) . . . . ?
N3A C2A C3A C4A 177.8(13) . . . . ?
C7A C2A C3A C4A 2.1(19) . . . . ?
C2A C3A C4A C5A -2(2) . . . . ?
C3A C4A C5A C6A 2.3(19) . . . . ?
C4A C5A C6A C7A -1.8(17) . . . . ?
C1A N1A C7A C6A 178.2(12) . . . . ?
Os1A N1A C7A C6A 8(2) . . . . ?
C1A N1A C7A C2A -2.2(12) . . . . ?
Os1A N1A C7A C2A -172.1(9) . . . . ?
C5A C6A C7A N1A -178.9(12) . . . . ?
C5A C6A C7A C2A 1.5(17) . . . . ?
N3A C2A C7A N1A 2.1(13) . . . . ?
C3A C2A C7A N1A 178.7(11) . . . . ?
N3A C2A C7A C6A -178.2(10) . . . . ?
C3A C2A C7A C6A -1.7(18) . . . . ?
C12A N2A C8A C9A -1.3(17) . . . . ?
Os1A N2A C8A C9A 178.4(9) . . . . ?
C12A N2A C8A C1A 177.6(11) . . . . ?
Os1A N2A C8A C1A -2.7(13) . . . . ?
N3A C1A C8A N2A -174.3(11) . . . . ?
N1A C1A C8A N2A 4.8(16) . . . . ?
N3A C1A C8A C9A 5(2) . . . . ?
N1A C1A C8A C9A -176.3(12) . . . . ?
N2A C8A C9A C10A 0(2) . . . . ?
C1A C8A C9A C10A -178.5(12) . . . . ?
C8A C9A C10A C11A 1(2) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
C8A N2A C12A C11A 1.4(19) . . . . ?
Os1A N2A C12A C11A -178.1(10) . . . . ?
C10A C11A C12A N2A -1(2) . . . . ?
C19A P1A C13A C14A 136.3(11) . . . . ?
C37A P1A C13A C14A 29.0(12) . . . . ?
Os1A P1A C13A C14A -91.2(11) . . . . ?
C19A P1A C13A C18A -48.1(10) . . . . ?
C37A P1A C13A C18A -155.5(9) . . . . ?
Os1A P1A C13A C18A 84.3(9) . . . . ?
C18A C13A C14A C15A 1(2) . . . . ?
P1A C13A C14A C15A 176.1(12) . . . . ?
C13A C14A C15A C16A 0(3) . . . . ?
C14A C15A C16A C17A 0(3) . . . . ?
C15A C16A C17A C18A -2(2) . . . . ?
C16A C17A C18A C13A 2.1(19) . . . . ?
C14A C13A C18A C17A -1.6(18) . . . . ?
P1A C13A C18A C17A -177.4(9) . . . . ?
C13A P1A C19A C24A -74.8(11) . . . . ?
C37A P1A C19A C24A 35.5(11) . . . . ?
Os1A P1A C19A C24A 156.5(9) . . . . ?
C13A P1A C19A C20A 107.9(10) . . . . ?
C37A P1A C19A C20A -141.7(9) . . . . ?
Os1A P1A C19A C20A -20.7(11) . . . . ?
C24A C19A C20A C21A -1.4(17) . . . . ?
P1A C19A C20A C21A 175.9(8) . . . . ?
C19A C20A C21A C22A -0.4(17) . . . . ?
C20A C21A C22A C23A 3.3(18) . . . . ?
C21A C22A C23A C24A -4(2) . . . . ?
C20A C19A C24A C23A 0.3(19) . . . . ?
P1A C19A C24A C23A -177.0(11) . . . . ?
C22A C23A C24A C19A 3(2) . . . . ?
C31A P2A C25A C26A 100.8(10) . . . . ?
C38A P2A C25A C26A -8.7(11) . . . . ?
Os1A P2A C25A C26A -126.7(9) . . . . ?
C31A P2A C25A C30A -74.0(10) . . . . ?
C38A P2A C25A C30A 176.5(9) . . . . ?
Os1A P2A C25A C30A 58.6(10) . . . . ?
C30A C25A C26A C27A 0.3(17) . . . . ?
P2A C25A C26A C27A -174.5(9) . . . . ?
C25A C26A C27A C28A 1.3(18) . . . . ?
C26A C27A C28A C29A -3(2) . . . . ?
C27A C28A C29A C30A 2(2) . . . . ?
C28A C29A C30A C25A -0.7(19) . . . . ?
C26A C25A C30A C29A -0.6(17) . . . . ?
P2A C25A C30A C29A 174.3(9) . . . . ?
C25A P2A C31A C36A 72.4(13) . . . . ?
C38A P2A C31A C36A -177.4(12) . . . . ?
Os1A P2A C31A C36A -58.1(13) . . . . ?
C25A P2A C31A C32A -101.6(11) . . . . ?
C38A P2A C31A C32A 8.6(12) . . . . ?
Os1A P2A C31A C32A 127.9(10) . . . . ?
C36A C31A C32A C33A 4(2) . . . . ?
P2A C31A C32A C33A 177.8(10) . . . . ?
C31A C32A C33A C34A 0(2) . . . . ?
C32A C33A C34A C35A -4(3) . . . . ?
C33A C34A C35A C36A 3(3) . . . . ?
C32A C31A C36A C35A -4(3) . . . . ?
P2A C31A C36A C35A -178.8(15) . . . . ?
C34A C35A C36A C31A 1(3) . . . . ?
C19A P1A C37A C38A 159.3(8) . . . . ?
C13A P1A C37A C38A -92.7(9) . . . . ?
Os1A P1A C37A C38A 30.8(9) . . . . ?
P1A C37A C38A P2A -47.8(10) . . . . ?
C25A P2A C38A C37A -81.4(9) . . . . ?
C31A P2A C38A C37A 171.7(8) . . . . ?
Os1A P2A C38A C37A 43.4(9) . . . . ?
C2B N3B C1B N1B 0.4(15) . . . . ?
C2B N3B C1B C8B -179.3(12) . . . . ?
C7B N1B C1B N3B 0.8(15) . . . . ?
Os1B N1B C1B N3B -178.9(8) . . . . ?
C7B N1B C1B C8B -179.5(11) . . . . ?
Os1B N1B C1B C8B 0.8(14) . . . . ?
C1B N3B C2B C3B -178.6(14) . . . . ?
C1B N3B C2B C7B -1.4(13) . . . . ?
N3B C2B C3B C4B -178.0(13) . . . . ?
C7B C2B C3B C4B 5(2) . . . . ?
C2B C3B C4B C5B -3(2) . . . . ?
C3B C4B C5B C6B 1(2) . . . . ?
C4B C5B C6B C7B -0.7(18) . . . . ?
C1B N1B C7B C6B -176.7(14) . . . . ?
Os1B N1B C7B C6B 3(2) . . . . ?
C1B N1B C7B C2B -1.7(13) . . . . ?
Os1B N1B C7B C2B 177.9(9) . . . . ?
C5B C6B C7B N1B 177.0(13) . . . . ?
C5B C6B C7B C2B 2.4(18) . . . . ?
N3B C2B C7B N1B 2.0(14) . . . . ?
C3B C2B C7B N1B 179.4(12) . . . . ?
N3B C2B C7B C6B 177.9(11) . . . . ?
C3B C2B C7B C6B -4.7(19) . . . . ?
C12B N2B C8B C9B -2.9(16) . . . . ?
Os1B N2B C8B C9B 173.9(8) . . . . ?
C12B N2B C8B C1B 177.6(10) . . . . ?
Os1B N2B C8B C1B -5.6(12) . . . . ?
N3B C1B C8B N2B -177.0(11) . . . . ?
N1B C1B C8B N2B 3.3(16) . . . . ?
N3B C1B C8B C9B 3.5(19) . . . . ?
N1B C1B C8B C9B -176.2(11) . . . . ?
N2B C8B C9B C10B 0.0(17) . . . . ?
C1B C8B C9B C10B 179.4(11) . . . . ?
C8B C9B C10B C11B 3.9(18) . . . . ?
C9B C10B C11B C12B -4.7(17) . . . . ?
C8B N2B C12B C11B 2.1(17) . . . . ?
Os1B N2B C12B C11B -174.3(8) . . . . ?
C10B C11B C12B N2B 1.7(18) . . . . ?
C19B P1B C13B C14B -129.4(11) . . . . ?
C38B P1B C13B C14B 118.7(11) . . . . ?
Os1B P1B C13B C14B -3.0(13) . . . . ?
C19B P1B C13B C18B 55.0(10) . . . . ?
C38B P1B C13B C18B -56.9(10) . . . . ?
Os1B P1B C13B C18B -178.6(8) . . . . ?
C18B C13B C14B C15B 1(2) . . . . ?
P1B C13B C14B C15B -174.0(10) . . . . ?
C13B C14B C15B C16B -2(2) . . . . ?
C14B C15B C16B C17B 0(2) . . . . ?
C15B C16B C17B C18B 1(2) . . . . ?
C16B C17B C18B C13B -2(2) . . . . ?
C14B C13B C18B C17B 0.2(19) . . . . ?
P1B C13B C18B C17B 176.1(10) . . . . ?
C13B P1B C19B C24B -125.0(10) . . . . ?
C38B P1B C19B C24B -18.6(12) . . . . ?
Os1B P1B C19B C24B 101.5(10) . . . . ?
C13B P1B C19B C20B 58.9(10) . . . . ?
C38B P1B C19B C20B 165.3(9) . . . . ?
Os1B P1B C19B C20B -74.6(10) . . . . ?
C24B C19B C20B C21B -2.3(18) . . . . ?
P1B C19B C20B C21B 174.0(9) . . . . ?
C19B C20B C21B C22B 0.3(18) . . . . ?
C20B C21B C22B C23B 2(2) . . . . ?
C21B C22B C23B C24B -3(2) . . . . ?
C20B C19B C24B C23B 1.7(18) . . . . ?
P1B C19B C24B C23B -174.4(9) . . . . ?
C22B C23B C24B C19B 0.9(19) . . . . ?
C37B P2B C25B C30B -177.1(8) . . . . ?
C31B P2B C25B C30B 75.2(10) . . . . ?
Os1B P2B C25B C30B -56.8(9) . . . . ?
C37B P2B C25B C26B 8.0(11) . . . . ?
C31B P2B C25B C26B -99.7(10) . . . . ?
Os1B P2B C25B C26B 128.3(8) . . . . ?
C30B C25B C26B C27B -1.3(17) . . . . ?
P2B C25B C26B C27B 173.6(9) . . . . ?
C25B C26B C27B C28B 0.5(18) . . . . ?
C26B C27B C28B C29B 0.5(18) . . . . ?
C27B C28B C29B C30B -0.8(19) . . . . ?
C26B C25B C30B C29B 1.0(17) . . . . ?
P2B C25B C30B C29B -174.0(9) . . . . ?
C28B C29B C30B C25B 0.1(18) . . . . ?
C37B P2B C31B C32B -5.0(12) . . . . ?
C25B P2B C31B C32B 104.6(11) . . . . ?
Os1B P2B C31B C32B -125.5(10) . . . . ?
C37B P2B C31B C36B 174.1(11) . . . . ?
C25B P2B C31B C36B -76.3(12) . . . . ?
Os1B P2B C31B C36B 53.6(12) . . . . ?
C36B C31B C32B C33B -2(2) . . . . ?
P2B C31B C32B C33B 177.0(10) . . . . ?
C31B C32B C33B C34B 4(2) . . . . ?
C32B C33B C34B C35B -3(2) . . . . ?
C33B C34B C35B C36B 0(2) . . . . ?
C34B C35B C36B C31B 1(2) . . . . ?
C32B C31B C36B C35B 0(2) . . . . ?
P2B C31B C36B C35B -179.6(11) . . . . ?
C25B P2B C37B C38B 86.0(9) . . . . ?
C31B P2B C37B C38B -168.7(9) . . . . ?
Os1B P2B C37B C38B -40.2(10) . . . . ?
P2B C37B C38B P1B 46.3(11) . . . . ?
C19B P1B C38B C37B 89.1(10) . . . . ?
C13B P1B C38B C37B -162.8(9) . . . . ?
Os1B P1B C38B C37B -32.1(10) . . . . ?

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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C24A H24A O1X^a 0.95 2.39 3.25(2) 151.3 7_544 yes
C24A H24A O1X^a 0.95 2.39 3.25(2) 151.3 7_544 yes
O1Y^b H2Y^b N3A 0.84 2.18 2.86(2) 137.8 6_544 yes

_refine_diff_density_max         1.444
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.212



# start Validation Reply Form
_vrf_PLAT973_Os_pbi_dppe2        
;
PROBLEM: Check Calcd Positive Resid. Density on Os1B 2.11 eA-3
RESPONSE: large residual electron density may appear due to an excess
or insufficiency of electrons arround heavy atoms
;
_vrf_PLAT413_Os_pbi_dppe2        
;
PROBLEM: Short Inter XH3 .. XHn H2XC ..H9B . 1.92 Ang.
RESPONSE: contact to disordered solvent molecule
;
_vrf_PLAT420_Os_pbi_dppe2        
;
PROBLEM: D-H Without Acceptor O1X --H1XA . Please Check
RESPONSE: disordered solvent molecule
;
_vrf_PLAT987_Os_pbi_dppe2        
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: TWIN refinement did not improve the structure qality (r-factor)
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Os_pbi_dppe1
_audit_block_doi                 10.5517/ccdc.csd.cc22dhbb
_database_code_depnum_ccdc_archive 'CCDC 1918631'
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Cl N3 O Os P2, H2 O'
_chemical_formula_sum            'C39 H34 Cl N3 O2 Os P2'
_chemical_formula_weight         864.28

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'
Cl Cl 0.1484 0.1585 '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'
Os Os -1.2165 7.6030 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.170(4)
_cell_length_b                   11.651(2)
_cell_length_c                   16.431(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.198(7)
_cell_angle_gamma                90
_cell_volume                     3412.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.3144
_cell_measurement_theta_max      25.0840

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    3.950
_shelx_estimated_absorpt_T_min   0.350
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'D8 VENTURE DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            107932
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_av_R_equivalents  0.3513
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         24.777
_diffrn_reflns_theta_full        24.777
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5802
_reflns_number_gt                4019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 4.1.2 (2019)'
_computing_publication_material  'APEX3 v2015.9-0 (Bruker AXS)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+60.9916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5802
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.80798(3) 0.30235(4) 0.74791(3) 0.01916(19) Uani 1 1 d . . . . .
Cl1 Cl 0.87503(19) 0.2371(3) 0.6412(2) 0.0374(9) Uani 1 1 d . . . . .
P1 P 0.77145(16) 0.1212(3) 0.7843(2) 0.0209(7) Uani 1 1 d . . . . .
P2 P 0.74542(17) 0.3654(3) 0.8478(2) 0.0195(7) Uani 1 1 d . . . . .
O1 O 0.9495(5) 0.2701(7) 0.8731(6) 0.032(2) Uani 1 1 d . . . . .
N1 N 0.7228(5) 0.3521(8) 0.6480(6) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.8406(5) 0.4704(8) 0.7195(6) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.6853(5) 0.4882(9) 0.5452(7) 0.026(3) Uani 1 1 d . . . . .
C1 C 0.7367(7) 0.4523(10) 0.6101(8) 0.023(3) Uani 1 1 d . . . . .
C2 C 0.6522(6) 0.3207(11) 0.6033(8) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.6039(7) 0.2314(11) 0.6147(8) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.617444 0.176784 0.657931 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5362(7) 0.2259(12) 0.5611(9) 0.037(4) Uani 1 1 d . . . . .
H4 H 0.501901 0.166578 0.567616 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5160(7) 0.3065(14) 0.4961(8) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.469002 0.299620 0.459205 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5633(7) 0.3940(12) 0.4858(8) 0.030(3) Uani 1 1 d . . . . .
H6 H 0.549495 0.446930 0.441470 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6319(7) 0.4057(11) 0.5405(8) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.8015(6) 0.5196(10) 0.6494(8) 0.022(3) Uani 1 1 d . . . . .
C9 C 0.8182(8) 0.6282(10) 0.6235(8) 0.030(3) Uani 1 1 d . . . . .
H9 H 0.790128 0.660955 0.574142 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8769(7) 0.6872(12) 0.6714(9) 0.034(3) Uani 1 1 d . . . . .
H10 H 0.888760 0.762750 0.656558 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9180(8) 0.6358(11) 0.7408(9) 0.033(3) Uani 1 1 d . . . . .
H11 H 0.959796 0.674182 0.773167 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8980(7) 0.5286(11) 0.7628(8) 0.025(3) Uani 1 1 d . . . . .
H12 H 0.926445 0.494158 0.811274 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8496(6) 0.0333(10) 0.8380(8) 0.023(3) Uani 1 1 d . . . . .
C14 C 0.8994(7) -0.0105(11) 0.7918(8) 0.028(3) Uani 1 1 d . . . . .
H14 H 0.892837 0.006992 0.734401 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9581(6) -0.0790(11) 0.8284(9) 0.027(3) Uani 1 1 d . . . . .
H15 H 0.991711 -0.109389 0.796284 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9680(7) -0.1035(11) 0.9121(9) 0.029(3) Uani 1 1 d . . . . .
H16 H 1.008930 -0.150317 0.937388 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9194(7) -0.0609(11) 0.9591(9) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.926570 -0.078345 1.016550 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8590(7) 0.0086(10) 0.9217(9) 0.028(3) Uani 1 1 d . . . . .
H18 H 0.824914 0.038198 0.953601 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7267(6) 0.0157(10) 0.7103(9) 0.025(3) Uani 1 1 d . . . . .
C20 C 0.6988(8) -0.0826(11) 0.7388(9) 0.038(4) Uani 1 1 d . . . . .
H20 H 0.697841 -0.090100 0.796182 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6717(8) -0.1716(13) 0.6846(11) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.652759 -0.239483 0.704979 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6726(8) -0.1610(13) 0.6019(10) 0.043(4) Uani 1 1 d . . . . .
H22 H 0.655079 -0.222426 0.565186 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6985(8) -0.0622(13) 0.5714(10) 0.046(4) Uani 1 1 d . . . . .
H23 H 0.696422 -0.053510 0.513490 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7281(7) 0.0256(13) 0.6266(9) 0.038(4) Uani 1 1 d . . . . .
H24 H 0.749050 0.092085 0.606548 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7969(6) 0.4785(11) 0.9112(7) 0.019(3) Uani 1 1 d . . . . .
C26 C 0.7833(7) 0.5918(11) 0.8910(8) 0.031(3) Uani 1 1 d . . . . .
H26 H 0.741406 0.611867 0.849165 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8302(7) 0.6781(10) 0.9311(9) 0.032(3) Uani 1 1 d . . . . .
H27 H 0.820636 0.756331 0.916476 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8894(7) 0.6486(12) 0.9911(8) 0.030(3) Uani 1 1 d . . . . .
H28 H 0.922135 0.706575 1.017838 0.036 Uiso 1 1 calc R U . . .
C29 C 0.9025(7) 0.5373(12) 1.0133(8) 0.030(3) Uani 1 1 d . . . . .
H29 H 0.943616 0.518139 1.056346 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8563(7) 0.4512(11) 0.9737(8) 0.027(3) Uani 1 1 d . . . . .
H30 H 0.865701 0.373432 0.989713 0.032 Uiso 1 1 calc R U . . .
C31 C 0.6510(6) 0.4189(11) 0.8183(8) 0.025(3) Uani 1 1 d . . . . .
C32 C 0.5938(8) 0.3880(13) 0.8578(10) 0.042(4) Uani 1 1 d . . . . .
H32 H 0.604376 0.336228 0.903228 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5214(8) 0.4293(14) 0.8338(11) 0.051(5) Uani 1 1 d . . . . .
H33 H 0.483110 0.405101 0.862072 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5054(8) 0.5045(14) 0.7698(10) 0.048(4) Uani 1 1 d . . . . .
H34 H 0.455491 0.531723 0.752607 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5619(7) 0.5425(12) 0.7288(9) 0.035(3) Uani 1 1 d . . . . .
H35 H 0.550990 0.596499 0.684712 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6333(7) 0.5001(11) 0.7536(8) 0.030(3) Uani 1 1 d . . . . .
H36 H 0.671798 0.526174 0.726434 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7104(6) 0.1383(10) 0.8603(8) 0.021(3) Uani 1 1 d . . . . .
H37A H 0.657752 0.148717 0.831276 0.026 Uiso 1 1 calc R U . . .
H37B H 0.713001 0.068710 0.895389 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7362(7) 0.2433(11) 0.9146(8) 0.026(3) Uani 1 1 d . . . . .
H38A H 0.785003 0.227060 0.951427 0.031 Uiso 1 1 calc R U . . .
H38B H 0.699119 0.260993 0.949726 0.031 Uiso 1 1 calc R U . . .
C39 C 0.8912(6) 0.2798(10) 0.8253(7) 0.020(3) Uani 1 1 d . . . . .
O2 O 0.6537(8) 0.6586(12) 0.4220(9) 0.093(5) Uani 1 1 d . . . . .


_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 C39 1.796(12) . ?
Os1 N1 2.107(10) . ?
Os1 N2 2.124(10) . ?
Os1 P2 2.292(3) . ?
Os1 P1 2.325(3) . ?
Os1 Cl1 2.443(3) . ?
P1 C19 1.807(12) . ?
P1 C13 1.832(12) . ?
P1 C37 1.836(12) . ?
P2 C31 1.801(12) . ?
P2 C25 1.821(12) . ?
P2 C38 1.825(13) . ?
O1 C39 1.195(13) . ?
N1 C1 1.370(15) . ?
N1 C2 1.396(14) . ?
N2 C12 1.328(15) . ?
N2 C8 1.357(15) . ?
N3 C1 1.339(15) . ?
N3 C7 1.357(16) . ?
C1 C8 1.457(16) . ?
C2 C3 1.398(17) . ?
C2 C7 1.427(17) . ?
C3 C4 1.368(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(17) . ?
C6 H6 0.9500 . ?
C8 C9 1.388(17) . ?
C9 C10 1.380(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.382(18) . ?
C13 C14 1.386(16) . ?
C14 C15 1.374(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.372(18) . ?
C19 C24 1.384(18) . ?
C20 C21 1.393(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.37(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.372(17) . ?
C25 C30 1.375(16) . ?
C26 C27 1.397(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.355(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.356(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.377(17) . ?
C31 C36 1.413(18) . ?
C32 C33 1.385(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(17) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.533(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
C39 Os1 N1 169.1(4) . . ?
C39 Os1 N2 93.3(4) . . ?
N1 Os1 N2 76.7(4) . . ?
C39 Os1 P2 90.3(4) . . ?
N1 Os1 P2 94.5(3) . . ?
N2 Os1 P2 93.5(3) . . ?
C39 Os1 P1 85.9(4) . . ?
N1 Os1 P1 104.3(3) . . ?
N2 Os1 P1 177.6(3) . . ?
P2 Os1 P1 84.31(11) . . ?
C39 Os1 Cl1 89.7(4) . . ?
N1 Os1 Cl1 85.4(3) . . ?
N2 Os1 Cl1 86.0(3) . . ?
P2 Os1 Cl1 179.42(12) . . ?
P1 Os1 Cl1 96.27(12) . . ?
C19 P1 C13 98.6(6) . . ?
C19 P1 C37 106.2(6) . . ?
C13 P1 C37 104.3(6) . . ?
C19 P1 Os1 123.9(5) . . ?
C13 P1 Os1 113.4(4) . . ?
C37 P1 Os1 108.5(4) . . ?
C31 P2 C25 105.1(6) . . ?
C31 P2 C38 103.8(6) . . ?
C25 P2 C38 108.5(6) . . ?
C31 P2 Os1 119.8(4) . . ?
C25 P2 Os1 111.8(4) . . ?
C38 P2 Os1 107.3(4) . . ?
C1 N1 C2 102.4(10) . . ?
C1 N1 Os1 114.6(8) . . ?
C2 N1 Os1 142.9(8) . . ?
C12 N2 C8 117.9(11) . . ?
C12 N2 Os1 125.1(9) . . ?
C8 N2 Os1 116.9(7) . . ?
C1 N3 C7 101.8(10) . . ?
N3 C1 N1 117.8(11) . . ?
N3 C1 C8 124.3(11) . . ?
N1 C1 C8 117.5(11) . . ?
C3 C2 N1 131.4(12) . . ?
C3 C2 C7 122.2(11) . . ?
N1 C2 C7 106.3(11) . . ?
C4 C3 C2 117.3(13) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.5(12) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 120.8(12) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.9(13) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
N3 C7 C6 130.2(12) . . ?
N3 C7 C2 111.6(11) . . ?
C6 C7 C2 118.2(12) . . ?
N2 C8 C9 122.3(11) . . ?
N2 C8 C1 113.3(11) . . ?
C9 C8 C1 124.1(12) . . ?
C10 C9 C8 118.0(13) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 119.5(12) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 119.2(13) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N2 C12 C11 123.0(13) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C18 C13 C14 120.0(12) . . ?
C18 C13 P1 122.0(9) . . ?
C14 C13 P1 118.0(10) . . ?
C15 C14 C13 120.6(13) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.7(12) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.7(13) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.3(12) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C24 119.2(12) . . ?
C20 C19 P1 119.1(11) . . ?
C24 C19 P1 121.3(10) . . ?
C19 C20 C21 120.7(14) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.9(14) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.6(14) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.3(15) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 120.2(14) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 118.8(11) . . ?
C26 C25 P2 120.6(9) . . ?
C30 C25 P2 120.1(10) . . ?
C25 C26 C27 120.9(12) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.1(12) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.8(12) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 120.4(12) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.0(12) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 116.5(12) . . ?
C32 C31 P2 123.3(11) . . ?
C36 C31 P2 120.1(9) . . ?
C31 C32 C33 122.6(14) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 119.6(13) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.6(14) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 118.7(14) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C31 121.9(13) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C38 C37 P1 109.0(8) . . ?
C38 C37 H37A 109.9 . . ?
P1 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
P1 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 P2 109.0(8) . . ?
C37 C38 H38A 109.9 . . ?
P2 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
P2 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O1 C39 Os1 174.8(10) . . ?

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
C7 N3 C1 N1 1.2(14) . . . . ?
C7 N3 C1 C8 -170.7(11) . . . . ?
C2 N1 C1 N3 -1.8(14) . . . . ?
Os1 N1 C1 N3 179.0(8) . . . . ?
C2 N1 C1 C8 170.7(10) . . . . ?
Os1 N1 C1 C8 -8.5(13) . . . . ?
C1 N1 C2 C3 -174.4(13) . . . . ?
Os1 N1 C2 C3 4(2) . . . . ?
C1 N1 C2 C7 1.6(12) . . . . ?
Os1 N1 C2 C7 -179.6(9) . . . . ?
N1 C2 C3 C4 177.6(12) . . . . ?
C7 C2 C3 C4 2.1(19) . . . . ?
C2 C3 C4 C5 0.6(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C1 N3 C7 C6 179.5(13) . . . . ?
C1 N3 C7 C2 0.0(13) . . . . ?
C5 C6 C7 N3 -176.0(12) . . . . ?
C5 C6 C7 C2 3.5(19) . . . . ?
C3 C2 C7 N3 175.4(11) . . . . ?
N1 C2 C7 N3 -1.1(14) . . . . ?
C3 C2 C7 C6 -4.2(18) . . . . ?
N1 C2 C7 C6 179.4(11) . . . . ?
C12 N2 C8 C9 -1.7(17) . . . . ?
Os1 N2 C8 C9 -178.9(9) . . . . ?
C12 N2 C8 C1 -175.9(10) . . . . ?
Os1 N2 C8 C1 7.0(13) . . . . ?
N3 C1 C8 N2 173.0(11) . . . . ?
N1 C1 C8 N2 1.1(15) . . . . ?
N3 C1 C8 C9 -1.0(19) . . . . ?
N1 C1 C8 C9 -172.9(11) . . . . ?
N2 C8 C9 C10 -0.1(18) . . . . ?
C1 C8 C9 C10 173.4(12) . . . . ?
C8 C9 C10 C11 2.2(19) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C8 N2 C12 C11 1.4(18) . . . . ?
Os1 N2 C12 C11 178.3(9) . . . . ?
C10 C11 C12 N2 1(2) . . . . ?
C19 P1 C13 C18 -118.5(11) . . . . ?
C37 P1 C13 C18 -9.3(11) . . . . ?
Os1 P1 C13 C18 108.6(10) . . . . ?
C19 P1 C13 C14 60.3(10) . . . . ?
C37 P1 C13 C14 169.6(9) . . . . ?
Os1 P1 C13 C14 -72.6(10) . . . . ?
C18 C13 C14 C15 0.3(18) . . . . ?
P1 C13 C14 C15 -178.6(9) . . . . ?
C13 C14 C15 C16 -0.6(19) . . . . ?
C14 C15 C16 C17 0.6(19) . . . . ?
C15 C16 C17 C18 -0.1(19) . . . . ?
C14 C13 C18 C17 0.2(18) . . . . ?
P1 C13 C18 C17 179.0(9) . . . . ?
C16 C17 C18 C13 -0.2(18) . . . . ?
C13 P1 C19 C20 62.4(11) . . . . ?
C37 P1 C19 C20 -45.3(11) . . . . ?
Os1 P1 C19 C20 -171.7(8) . . . . ?
C13 P1 C19 C24 -109.8(11) . . . . ?
C37 P1 C19 C24 142.5(11) . . . . ?
Os1 P1 C19 C24 16.1(13) . . . . ?
C24 C19 C20 C21 0(2) . . . . ?
P1 C19 C20 C21 -172.6(10) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C20 C19 C24 C23 2(2) . . . . ?
P1 C19 C24 C23 174.6(11) . . . . ?
C22 C23 C24 C19 -4(2) . . . . ?
C31 P2 C25 C26 -38.7(11) . . . . ?
C38 P2 C25 C26 -149.2(10) . . . . ?
Os1 P2 C25 C26 92.7(10) . . . . ?
C31 P2 C25 C30 149.5(10) . . . . ?
C38 P2 C25 C30 39.0(11) . . . . ?
Os1 P2 C25 C30 -79.1(10) . . . . ?
C30 C25 C26 C27 2.0(19) . . . . ?
P2 C25 C26 C27 -169.8(10) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C26 C25 C30 C29 -1.9(19) . . . . ?
P2 C25 C30 C29 170.0(10) . . . . ?
C28 C29 C30 C25 0(2) . . . . ?
C25 P2 C31 C32 -99.1(13) . . . . ?
C38 P2 C31 C32 14.7(13) . . . . ?
Os1 P2 C31 C32 134.2(11) . . . . ?
C25 P2 C31 C36 78.4(11) . . . . ?
C38 P2 C31 C36 -167.7(10) . . . . ?
Os1 P2 C31 C36 -48.2(12) . . . . ?
C36 C31 C32 C33 3(2) . . . . ?
P2 C31 C32 C33 -179.5(12) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C32 C31 C36 C35 -2.7(19) . . . . ?
P2 C31 C36 C35 179.6(10) . . . . ?
C19 P1 C37 C38 -168.7(8) . . . . ?
C13 P1 C37 C38 87.8(9) . . . . ?
Os1 P1 C37 C38 -33.4(9) . . . . ?
P1 C37 C38 P2 50.5(10) . . . . ?
C31 P2 C38 C37 82.1(9) . . . . ?
C25 P2 C38 C37 -166.5(8) . . . . ?
Os1 P2 C38 C37 -45.6(9) . . . . ?

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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20 O2 0.95 2.49 3.39(2) 157.5 4_566 yes
C24 H24 Cl1 0.95 2.81 3.607(15) 141.7 . yes
C30 H30 Cl1 0.95 2.78 3.484(13) 131.8 4_566 yes
C36 H36 N1 0.95 2.66 3.118(16) 109.9 . yes
C37 H37B N3 0.99 2.69 3.485(16) 137.5 4_566 yes
C20 H20 O2 0.95 2.49 3.39(2) 157.5 4_566 yes
C24 H24 Cl1 0.95 2.81 3.607(15) 141.7 . yes
C30 H30 Cl1 0.95 2.78 3.484(13) 131.8 4_566 yes
C36 H36 N1 0.95 2.66 3.118(16) 109.9 . yes
C37 H37B N3 0.99 2.69 3.485(16) 137.5 4_566 yes

_refine_diff_density_max         1.825
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.214



# start Validation Reply Form
_vrf_RINTA01_Os_pbi_dppe1        
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Poorly diffracting crystals of bad quality
;
_vrf_PLAT020_Os_pbi_dppe1shelx   
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.351 Report
RESPONSE: Poorly diffracting crystals of bad quality
;
_vrf_PLAT306_Os_pbi_dppe1        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2 Check
RESPONSE: Water molecule, it was not possible to locate the water hydrogen
atoms
;
_vrf_PLAT430_Os_pbi_dppe1        
;
PROBLEM: Short Inter D...A Contact O2 ..N3 . 2.81 Ang.
RESPONSE: Possible hydrogem bond to water molecule
;
# end Validation Reply Form


