# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_xjosi_sq
_database_code_depnum_ccdc_archive 'CCDC 2267408'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2023-06-04 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H7 N6 O5 Os, C24 H20 P'
_chemical_formula_sum            'C40 H27 N6 O5 Os P'
_chemical_formula_weight         892.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.34220(10)
_cell_length_b                   10.6164(2)
_cell_length_c                   17.8604(3)
_cell_angle_alpha                80.2750(10)
_cell_angle_beta                 78.3850(10)
_cell_angle_gamma                73.6360(10)
_cell_volume                     1829.87(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13807
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6230
_cell_measurement_theta_min      4.7750
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.469
_exptl_absorpt_coefficient_mu    7.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19840
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.219
_diffrn_reflns_theta_min         4.372
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -52.00   0.50    0.50    --    0.00 -38.00  30.00   74
  2  ω    -80.00 -37.00   0.50    0.50    --    0.00 -77.00 120.00   86
  3  ω    -69.00 -26.00   0.50    0.50    --    0.00 -38.00-120.00   86
  4  ω    -44.00  15.00   0.50    0.50    --    0.00 -38.00  30.00  118
  5  ω    -27.00   8.00   0.50    0.50    --    0.00 -38.00 -30.00   70
  6  ω    -88.00 -32.00   0.50    0.50    --    0.00 -38.00 -30.00  112
  7  ω    -20.00   7.00   0.50    0.50    --    0.00 -77.00 120.00   54
  8  ω     14.00  43.00   0.50    0.50    --   95.20 -45.00  60.00   58
  9  ω      6.00 118.00   0.50    0.50    --   95.20 -61.00-150.00  224
 10  ω     17.00 111.00   0.50    0.50    --   95.20 -30.00 -60.00  188
 11  ω     34.00  76.00   0.50    0.50    --   95.20 -82.00  90.00   84
 12  ω     42.00 107.00   0.50    0.50    --   95.20 -82.00   0.00  130
 13  ω     83.00 108.00   0.50    0.50    --   95.20 -82.00 -90.00   50
 14  ω     25.00 106.00   0.50    0.50    --   95.20 -82.00-150.00  162
 15  ω      9.00 115.00   0.50    0.50    --   95.20 -61.00  90.00  212
 16  ω     85.00 126.00   0.50    0.50    --   95.20 -82.00-120.00   82
 17  ω     72.00 185.00   0.50    0.50    --   95.20  15.00  60.00  226
 18  ω     50.00 114.00   0.50    0.50    --   95.20 -45.00  60.00  128
 19  ω     86.00 184.00   0.50    0.50    --   95.20  15.00 -30.00  196
 20  ω     17.00 109.00   0.50    0.50    --   95.20 -30.00-150.00  184
 21  ω     45.00 122.00   0.50    0.50    --   95.20 -82.00  30.00  154
 22  ω     79.00 104.00   0.50    0.50    --   95.20 -82.00  60.00   50
 23  ω     80.00 105.00   0.50    0.50    --   95.20 -82.00 120.00   50
 24  ω     80.00 105.00   0.50    0.50    --   95.20 -82.00  90.00   50
 25  ω     12.00  37.00   0.50    0.50    --   95.20 -82.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0136590000
_diffrn_orient_matrix_UB_12      -0.1492956000
_diffrn_orient_matrix_UB_13      0.0221867000
_diffrn_orient_matrix_UB_21      -0.1529060000
_diffrn_orient_matrix_UB_22      0.0222705000
_diffrn_orient_matrix_UB_23      -0.0025401000
_diffrn_orient_matrix_UB_31      0.0344850000
_diffrn_orient_matrix_UB_32      -0.0204590000
_diffrn_orient_matrix_UB_33      -0.0858356000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6559
_reflns_number_total             7180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+4.1950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 O5, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.50275(2) 0.54346(2) 0.73247(2) 0.03319(8) Uani 1 1 d . . . . .
P1 P 0.84818(12) 1.00673(12) 0.85854(7) 0.0330(2) Uani 1 1 d . . . . .
N1 N 0.3959(4) 0.4893(4) 0.6579(2) 0.0318(8) Uani 1 1 d . . . . .
N2 N 0.6622(5) 0.6935(5) 0.5867(3) 0.0484(11) Uani 1 1 d . . . . .
N3 N 0.6932(5) 0.5699(6) 0.8448(3) 0.0601(14) Uani 1 1 d . . . . .
N4 N 0.3682(5) 0.3505(5) 0.8665(3) 0.0461(10) Uani 1 1 d . . . . .
N5 N 0.8244(5) 0.1575(5) 0.4299(3) 0.0480(11) Uani 1 1 d . . . . .
N6 N 0.3883(4) 0.6904(4) 0.7544(2) 0.0380(9) Uani 1 1 d . . . . .
O1 O 0.6511(3) 0.3809(3) 0.7037(2) 0.0376(7) Uani 1 1 d . . . . .
O2 O 0.9439(4) 0.0959(5) 0.4162(3) 0.0649(12) Uani 1 1 d . . . . .
O3 O 0.7415(5) 0.1690(5) 0.3869(3) 0.0734(14) Uani 1 1 d . . . . .
O4 O 0.3674(3) 0.3895(3) 0.56502(19) 0.0364(7) Uani 1 1 d . . . . .
O5 O 0.3174(4) 0.7988(4) 0.7672(2) 0.0547(10) Uani 1 1 d . . . . .
C1 C 0.6904(5) 0.3377(5) 0.6356(3) 0.0341(10) Uani 1 1 d . . . . .
C2 C 0.8258(5) 0.2676(5) 0.6159(3) 0.0410(11) Uani 1 1 d . . . . .
H2 H 0.887199 0.259811 0.648966 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8709(5) 0.2101(5) 0.5493(3) 0.0439(12) Uani 1 1 d . . . . .
H3 H 0.961850 0.164290 0.536923 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7782(5) 0.2212(5) 0.5002(3) 0.0403(11) Uani 1 1 d . . . . .
C5 C 0.6438(5) 0.2893(5) 0.5163(3) 0.0355(10) Uani 1 1 d . . . . .
H5 H 0.583668 0.295142 0.482840 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5990(5) 0.3495(4) 0.5835(3) 0.0345(10) Uani 1 1 d . . . . .
C7 C 0.6049(5) 0.6416(5) 0.6385(3) 0.0420(12) Uani 1 1 d . . . . .
C8 C 0.6260(5) 0.5624(5) 0.8037(3) 0.0427(12) Uani 1 1 d . . . . .
C9 C 0.4166(5) 0.4203(5) 0.8204(3) 0.0423(13) Uani 1 1 d . . . . .
C10 C 0.4555(4) 0.4143(5) 0.6036(3) 0.0313(9) Uani 1 1 d . . . . .
C11 C 0.2544(4) 0.5151(5) 0.6588(3) 0.0329(10) Uani 1 1 d . . . . .
C12 C 0.1410(5) 0.5814(5) 0.7057(3) 0.0365(10) Uani 1 1 d . . . . .
H12 H 0.148975 0.622427 0.745968 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0147(5) 0.5835(5) 0.6896(3) 0.0449(12) Uani 1 1 d . . . . .
H13 H -0.063902 0.626906 0.720012 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0020(5) 0.5225(6) 0.6291(3) 0.0485(13) Uani 1 1 d . . . . .
H14 H -0.084832 0.526971 0.620233 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1141(5) 0.4558(5) 0.5822(3) 0.0445(12) Uani 1 1 d . . . . .
H15 H 0.106381 0.414617 0.541874 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2384(5) 0.4544(5) 0.5992(3) 0.0358(10) Uani 1 1 d . . . . .
C17 C 0.9430(5) 0.8409(5) 0.8842(3) 0.0337(10) Uani 1 1 d . . . . .
C18 C 0.8871(5) 0.7348(5) 0.8849(3) 0.0379(11) Uani 1 1 d . . . . .
H18 H 0.800945 0.750462 0.871780 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9599(5) 0.6071(5) 0.9052(3) 0.0416(11) Uani 1 1 d . . . . .
H19 H 0.922782 0.536603 0.905647 0.050 Uiso 1 1 calc R U . . .
C20 C 1.0879(5) 0.5841(5) 0.9248(3) 0.0417(11) Uani 1 1 d . . . . .
H20 H 1.136890 0.497840 0.938086 0.050 Uiso 1 1 calc R U . . .
C21 C 1.1435(5) 0.6879(5) 0.9248(3) 0.0418(12) Uani 1 1 d . . . . .
H21 H 1.229708 0.671113 0.938099 0.050 Uiso 1 1 calc R U . . .
C22 C 1.0721(5) 0.8167(5) 0.9050(3) 0.0369(10) Uani 1 1 d . . . . .
H22 H 1.109385 0.886607 0.905624 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7323(5) 1.0669(5) 0.9420(3) 0.0396(11) Uani 1 1 d . . . . .
C24 C 0.7137(5) 0.9792(6) 1.0081(3) 0.0468(13) Uani 1 1 d . . . . .
H24 H 0.761710 0.890736 1.009166 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6231(6) 1.0244(8) 1.0722(4) 0.0610(17) Uani 1 1 d . . . . .
H25 H 0.611699 0.966051 1.116658 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5502(6) 1.1539(8) 1.0708(4) 0.0617(18) Uani 1 1 d . . . . .
H26 H 0.488956 1.183076 1.114005 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5677(6) 1.2413(7) 1.0054(4) 0.0594(18) Uani 1 1 d . . . . .
H27 H 0.517302 1.329043 1.004665 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6605(5) 1.1997(6) 0.9399(3) 0.0473(13) Uani 1 1 d . . . . .
H28 H 0.673747 1.259194 0.896247 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9683(5) 1.1049(5) 0.8250(3) 0.0376(11) Uani 1 1 d . . . . .
C30 C 0.9893(6) 1.1866(6) 0.8726(4) 0.0484(13) Uani 1 1 d . . . . .
H30 H 0.935031 1.197266 0.920568 0.058 Uiso 1 1 calc R U . . .
C31 C 1.0918(6) 1.2515(6) 0.8477(4) 0.0550(15) Uani 1 1 d . . . . .
H31 H 1.106424 1.305919 0.879101 0.066 Uiso 1 1 calc R U . . .
C32 C 1.1725(6) 1.2362(6) 0.7765(4) 0.0540(15) Uani 1 1 d . . . . .
H32 H 1.240687 1.280813 0.760218 0.065 Uiso 1 1 calc R U . . .
C33 C 1.1527(6) 1.1549(7) 0.7293(4) 0.0546(14) Uani 1 1 d . . . . .
H33 H 1.207862 1.144560 0.681576 0.066 Uiso 1 1 calc R U . . .
C34 C 1.0516(5) 1.0894(6) 0.7529(3) 0.0445(12) Uani 1 1 d . . . . .
H34 H 1.038260 1.034815 0.721063 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7559(5) 1.0049(5) 0.7838(3) 0.0346(10) Uani 1 1 d . . . . .
C36 C 0.8193(5) 0.9234(5) 0.7259(3) 0.0408(11) Uani 1 1 d . . . . .
H36 H 0.908113 0.871318 0.726510 0.049 Uiso 1 1 calc R U . . .
C37 C 0.7503(6) 0.9199(6) 0.6678(3) 0.0490(13) Uani 1 1 d . . . . .
H37 H 0.792490 0.865752 0.629296 0.059 Uiso 1 1 calc R U . . .
C38 C 0.6187(6) 0.9972(6) 0.6673(3) 0.0522(14) Uani 1 1 d . . . . .
H38 H 0.571573 0.994404 0.628671 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5566(6) 1.0786(6) 0.7237(4) 0.0510(14) Uani 1 1 d . . . . .
H39 H 0.468232 1.131308 0.722322 0.061 Uiso 1 1 calc R U . . .
C40 C 0.6240(5) 1.0831(5) 0.7828(3) 0.0397(11) Uani 1 1 d . . . . .
H40 H 0.581261 1.137711 0.820974 0.048 Uiso 1 1 calc R U . . .


_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 N1 2.129(4) . ?
Os1 N6 1.722(4) . ?
Os1 O1 2.022(3) . ?
Os1 C7 2.082(6) . ?
Os1 C8 2.041(5) . ?
Os1 C9 2.091(7) . ?
P1 C17 1.790(5) . ?
P1 C23 1.800(5) . ?
P1 C29 1.791(5) . ?
P1 C35 1.796(5) . ?
N1 C10 1.303(6) . ?
N1 C11 1.409(5) . ?
N2 C7 1.140(7) . ?
N3 C8 1.134(7) . ?
N4 C9 1.146(7) . ?
N5 O2 1.222(6) . ?
N5 O3 1.232(6) . ?
N5 C4 1.458(7) . ?
N6 O5 1.209(5) . ?
O1 C1 1.320(6) . ?
O4 C10 1.351(5) . ?
O4 C16 1.386(5) . ?
C1 C2 1.393(6) . ?
C1 C6 1.421(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(7) . ?
C4 C5 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(7) . ?
C6 C10 1.449(6) . ?
C11 C12 1.382(7) . ?
C11 C16 1.392(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(7) . ?
C17 C18 1.400(7) . ?
C17 C22 1.401(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(8) . ?
C23 C28 1.394(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(7) . ?
C29 C34 1.405(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(7) . ?
C35 C40 1.384(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(7) . ?
C40 H40 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
N6 Os1 N1 98.85(16) . . ?
N6 Os1 O1 174.43(17) . . ?
N6 Os1 C7 90.9(2) . . ?
N6 Os1 C8 90.94(19) . . ?
N6 Os1 C9 97.04(19) . . ?
O1 Os1 N1 84.54(13) . . ?
O1 Os1 C7 84.66(17) . . ?
O1 Os1 C8 85.87(17) . . ?
O1 Os1 C9 87.51(16) . . ?
C7 Os1 N1 90.09(17) . . ?
C7 Os1 C9 171.90(18) . . ?
C8 Os1 N1 169.98(17) . . ?
C8 Os1 C7 91.9(2) . . ?
C8 Os1 C9 89.6(2) . . ?
C9 Os1 N1 87.07(17) . . ?
C17 P1 C23 109.2(2) . . ?
C17 P1 C29 107.5(2) . . ?
C17 P1 C35 108.1(2) . . ?
C29 P1 C23 110.5(2) . . ?
C29 P1 C35 110.8(2) . . ?
C35 P1 C23 110.6(2) . . ?
C10 N1 Os1 123.7(3) . . ?
C10 N1 C11 106.4(4) . . ?
C11 N1 Os1 129.7(3) . . ?
O2 N5 O3 123.0(5) . . ?
O2 N5 C4 118.4(5) . . ?
O3 N5 C4 118.6(4) . . ?
O5 N6 Os1 174.1(4) . . ?
C1 O1 Os1 127.4(3) . . ?
C10 O4 C16 105.5(3) . . ?
O1 C1 C2 118.6(4) . . ?
O1 C1 C6 123.3(4) . . ?
C2 C1 C6 117.9(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 N5 119.3(4) . . ?
C5 C4 N5 118.7(5) . . ?
C5 C4 C3 122.0(5) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(5) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C10 120.0(4) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C10 119.4(4) . . ?
N2 C7 Os1 178.9(5) . . ?
N3 C8 Os1 177.8(6) . . ?
N4 C9 Os1 177.3(5) . . ?
N1 C10 O4 113.6(4) . . ?
N1 C10 C6 128.9(4) . . ?
O4 C10 C6 117.5(4) . . ?
C12 C11 N1 133.2(4) . . ?
C12 C11 C16 120.1(4) . . ?
C16 C11 N1 106.7(4) . . ?
C11 C12 H12 121.7 . . ?
C11 C12 C13 116.6(5) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(5) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 122.4 . . ?
C16 C15 C14 115.1(5) . . ?
C16 C15 H15 122.4 . . ?
O4 C16 C11 107.8(4) . . ?
C15 C16 O4 128.0(4) . . ?
C15 C16 C11 124.2(4) . . ?
C18 C17 P1 120.1(3) . . ?
C18 C17 C22 119.6(4) . . ?
C22 C17 P1 120.3(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 120.3 . . ?
C21 C22 C17 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C24 C23 P1 119.3(4) . . ?
C24 C23 C28 120.5(5) . . ?
C28 C23 P1 120.2(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(6) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 118.2(6) . . ?
C23 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C30 C29 P1 120.8(4) . . ?
C30 C29 C34 119.7(5) . . ?
C34 C29 P1 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(6) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P1 119.1(4) . . ?
C40 C35 P1 120.9(4) . . ?
C40 C35 C36 120.0(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(5) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 118.9(5) . . ?
C35 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?

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 N1 C10 O4 178.1(3) . . . . ?
Os1 N1 C10 C6 2.3(7) . . . . ?
Os1 N1 C11 C12 0.1(8) . . . . ?
Os1 N1 C11 C16 -178.1(3) . . . . ?
Os1 O1 C1 C2 150.2(4) . . . . ?
Os1 O1 C1 C6 -35.1(7) . . . . ?
P1 C17 C18 C19 -179.6(4) . . . . ?
P1 C17 C22 C21 179.9(4) . . . . ?
P1 C23 C24 C25 -179.0(4) . . . . ?
P1 C23 C28 C27 177.8(4) . . . . ?
P1 C29 C30 C31 173.9(4) . . . . ?
P1 C29 C34 C33 -174.1(4) . . . . ?
P1 C35 C36 C37 179.8(4) . . . . ?
P1 C35 C40 C39 179.9(4) . . . . ?
N1 C11 C12 C13 -178.3(5) . . . . ?
N1 C11 C16 O4 2.0(5) . . . . ?
N1 C11 C16 C15 179.0(5) . . . . ?
N5 C4 C5 C6 179.6(5) . . . . ?
O1 C1 C2 C3 174.2(5) . . . . ?
O1 C1 C6 C5 -172.9(5) . . . . ?
O1 C1 C6 C10 1.4(7) . . . . ?
O2 N5 C4 C3 0.0(8) . . . . ?
O2 N5 C4 C5 -179.3(5) . . . . ?
O3 N5 C4 C3 -179.5(5) . . . . ?
O3 N5 C4 C5 1.1(8) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C1 C6 C10 N1 14.9(8) . . . . ?
C1 C6 C10 O4 -160.7(4) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C2 C1 C6 C10 176.2(5) . . . . ?
C2 C3 C4 N5 -178.5(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 -1.6(8) . . . . ?
C4 C5 C6 C10 -175.9(5) . . . . ?
C5 C6 C10 N1 -170.7(5) . . . . ?
C5 C6 C10 O4 13.6(7) . . . . ?
C6 C1 C2 C3 -0.8(8) . . . . ?
C10 N1 C11 C12 175.8(6) . . . . ?
C10 N1 C11 C16 -2.5(5) . . . . ?
C10 O4 C16 C11 -0.8(5) . . . . ?
C10 O4 C16 C15 -177.7(5) . . . . ?
C11 N1 C10 O4 2.1(6) . . . . ?
C11 N1 C10 C6 -173.7(5) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C12 C11 C16 O4 -176.5(4) . . . . ?
C12 C11 C16 C15 0.5(8) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C14 C15 C16 O4 176.1(5) . . . . ?
C14 C15 C16 C11 -0.2(8) . . . . ?
C16 O4 C10 N1 -0.9(5) . . . . ?
C16 O4 C10 C6 175.5(4) . . . . ?
C16 C11 C12 C13 -0.2(7) . . . . ?
C17 P1 C23 C24 -10.0(5) . . . . ?
C17 P1 C23 C28 171.1(4) . . . . ?
C17 P1 C29 C30 -101.4(4) . . . . ?
C17 P1 C29 C34 72.3(4) . . . . ?
C17 P1 C35 C36 -39.5(5) . . . . ?
C17 P1 C35 C40 140.7(4) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C18 C17 C22 C21 1.2(7) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 C22 -0.1(8) . . . . ?
C20 C21 C22 C17 -0.7(8) . . . . ?
C22 C17 C18 C19 -0.9(7) . . . . ?
C23 P1 C17 C18 83.8(4) . . . . ?
C23 P1 C17 C22 -94.9(4) . . . . ?
C23 P1 C29 C30 17.6(5) . . . . ?
C23 P1 C29 C34 -168.7(4) . . . . ?
C23 P1 C35 C36 -159.0(4) . . . . ?
C23 P1 C35 C40 21.2(5) . . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C24 C23 C28 C27 -1.2(7) . . . . ?
C24 C25 C26 C27 -0.7(9) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C26 C27 C28 C23 1.5(8) . . . . ?
C28 C23 C24 C25 -0.1(8) . . . . ?
C29 P1 C17 C18 -156.4(4) . . . . ?
C29 P1 C17 C22 24.9(5) . . . . ?
C29 P1 C23 C24 -128.0(4) . . . . ?
C29 P1 C23 C28 53.0(5) . . . . ?
C29 P1 C35 C36 78.1(5) . . . . ?
C29 P1 C35 C40 -101.7(5) . . . . ?
C29 C30 C31 C32 0.1(9) . . . . ?
C30 C29 C34 C33 -0.3(8) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C32 C33 C34 C29 -0.1(8) . . . . ?
C34 C29 C30 C31 0.3(8) . . . . ?
C35 P1 C17 C18 -36.6(5) . . . . ?
C35 P1 C17 C22 144.7(4) . . . . ?
C35 P1 C23 C24 108.9(4) . . . . ?
C35 P1 C23 C28 -70.1(5) . . . . ?
C35 P1 C29 C30 140.6(4) . . . . ?
C35 P1 C29 C34 -45.7(5) . . . . ?
C35 C36 C37 C38 -0.1(9) . . . . ?
C36 C35 C40 C39 0.2(8) . . . . ?
C36 C37 C38 C39 0.7(10) . . . . ?
C37 C38 C39 C40 -1.0(10) . . . . ?
C38 C39 C40 C35 0.5(9) . . . . ?
C40 C35 C36 C37 -0.4(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 70 23 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_exp_1213_sq
_database_code_depnum_ccdc_archive 'CCDC 2267409'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2023-06-04 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H7 N6 O4 Os S, C24 H20 P'
_chemical_formula_sum            'C40 H27 N6 O4 Os P S'
_chemical_formula_weight         908.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.4747(11)
_cell_length_b                   22.6180(11)
_cell_length_c                   12.9846(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.070(7)
_cell_angle_gamma                90
_cell_volume                     4140.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.5270
_cell_measurement_theta_min      2.6190
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19595
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.613
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  62.00   1.00   20.00    --  -11.59  77.00 -60.00  100
  2  ω      3.00  56.00   1.00   20.00    --   11.74  37.00  90.00   53
  3  ω     35.00  60.00   1.00   20.00    --   11.74-178.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378548000
_diffrn_orient_matrix_UB_12      -0.0151539000
_diffrn_orient_matrix_UB_13      -0.0339787000
_diffrn_orient_matrix_UB_21      0.0281126000
_diffrn_orient_matrix_UB_22      -0.0035415000
_diffrn_orient_matrix_UB_23      -0.0377635000
_diffrn_orient_matrix_UB_31      0.0174747000
_diffrn_orient_matrix_UB_32      -0.0272228000
_diffrn_orient_matrix_UB_33      0.0238435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6422
_reflns_number_total             9378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) = Uanis(C6) = Uanis(C7)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.06236(2) 0.30935(2) 0.15845(2) 0.01514(9) Uani 1 1 d . . . . .
P1 P 0.45078(14) 0.58369(8) 0.23650(14) 0.0196(4) Uani 1 1 d . . . . .
S1 S 0.15486(15) 0.25827(8) -0.03158(14) 0.0276(5) Uani 1 1 d . . . . .
N1 N 0.0873(4) 0.3997(2) 0.1322(4) 0.0164(13) Uani 1 1 d . . . . .
N2 N 0.2658(4) 0.3006(2) 0.3240(4) 0.0234(14) Uani 1 1 d . . . . .
N3 N 0.0179(4) 0.1773(2) 0.2186(4) 0.0246(14) Uani 1 1 d . . . . .
N4 N -0.1493(5) 0.3170(2) 0.0130(5) 0.0241(14) Uani 1 1 d . . . . .
N5 N 0.1598(5) 0.5205(3) 0.5664(4) 0.0249(15) Uani 1 1 d . . . . .
N6 N 0.1104(4) 0.2821(2) 0.0542(4) 0.0175(13) Uani 1 1 d . . . . .
O1 O 0.0134(3) 0.34035(19) 0.2834(3) 0.0195(11) Uani 1 1 d . . . . .
O2 O 0.1460(5) 0.5168(2) 0.6565(4) 0.0425(16) Uani 1 1 d . . . . .
O3 O 0.2051(4) 0.5604(2) 0.5380(4) 0.0404(15) Uani 1 1 d . . . . .
O4 O 0.1273(3) 0.49343(18) 0.1743(3) 0.0174(10) Uani 1 1 d . . . . .
C1 C 0.0489(5) 0.3838(3) 0.3458(5) 0.0146(14) Uani 1 1 d . . . . .
C2 C 0.0336(5) 0.3833(3) 0.4510(5) 0.0179(9) Uani 1 1 d . . . . .
H2 H -0.000553 0.352538 0.472040 0.021 Uiso 1 1 calc R U . . .
C3 C 0.0688(5) 0.4281(3) 0.5219(5) 0.0250(17) Uani 1 1 d . . . . .
H3 H 0.059469 0.426536 0.590446 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1178(5) 0.4752(3) 0.4916(5) 0.0192(16) Uani 1 1 d . . . . .
C5 C 0.1309(5) 0.4787(3) 0.3893(5) 0.0198(15) Uani 1 1 d . . . . .
H5 H 0.162228 0.510972 0.368768 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0968(5) 0.4331(3) 0.3161(5) 0.0179(9) Uani 1 1 d . . . . .
C7 C 0.1943(5) 0.3047(3) 0.2649(5) 0.0179(9) Uani 1 1 d . . . . .
C8 C 0.0329(5) 0.2253(3) 0.1992(5) 0.0132(14) Uani 1 1 d . U . . .
C9 C -0.0749(5) 0.3159(3) 0.0659(5) 0.0166(15) Uani 1 1 d . . . . .
C10 C 0.1047(5) 0.4397(3) 0.2079(5) 0.0141(14) Uani 1 1 d . . . . .
C11 C 0.0932(5) 0.4286(3) 0.0387(5) 0.0144(14) Uani 1 1 d . . . . .
C12 C 0.0770(5) 0.4109(3) -0.0661(5) 0.0182(15) Uani 1 1 d . . . . .
H12 H 0.058304 0.372554 -0.086810 0.022 Uiso 1 1 calc R U . . .
C13 C 0.0900(5) 0.4532(3) -0.1378(5) 0.0195(16) Uani 1 1 d . . . . .
H13 H 0.080360 0.442699 -0.208699 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1168(6) 0.5108(3) -0.1087(5) 0.0252(17) Uani 1 1 d . . . . .
H14 H 0.124454 0.537526 -0.160512 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1327(5) 0.5297(3) -0.0041(5) 0.0197(16) Uani 1 1 d . . . . .
H15 H 0.150565 0.568177 0.016760 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1196(5) 0.4870(3) 0.0648(5) 0.0175(15) Uani 1 1 d . . . . .
C17 C 0.5696(5) 0.6123(3) 0.2707(5) 0.0238(17) Uani 1 1 d . . . . .
C18 C 0.6171(5) 0.6140(3) 0.3763(6) 0.0259(17) Uani 1 1 d . . . . .
H18 H 0.586700 0.601841 0.428616 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7083(6) 0.6334(3) 0.4028(6) 0.0299(18) Uani 1 1 d . . . . .
H19 H 0.740210 0.634551 0.473481 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7542(6) 0.6517(3) 0.3252(6) 0.0286(18) Uani 1 1 d . . . . .
H20 H 0.816182 0.665723 0.343542 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7060(6) 0.6486(3) 0.2195(6) 0.0285(19) Uani 1 1 d . . . . .
H21 H 0.737383 0.659109 0.167183 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6134(6) 0.6304(3) 0.1909(6) 0.0252(17) Uani 1 1 d . . . . .
H22 H 0.580789 0.630126 0.120435 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3688(5) 0.6272(3) 0.2885(5) 0.0204(16) Uani 1 1 d . . . . .
C24 C 0.3972(6) 0.6635(3) 0.3778(5) 0.0286(19) Uani 1 1 d . . . . .
H24 H 0.461053 0.667919 0.410119 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3280(7) 0.6927(3) 0.4167(6) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.346211 0.718355 0.473678 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2342(6) 0.6847(3) 0.3735(6) 0.0328(19) Uani 1 1 d . . . . .
H26 H 0.189097 0.703066 0.403542 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2061(6) 0.6500(3) 0.2866(6) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.141761 0.645322 0.256804 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2718(6) 0.6217(3) 0.2422(6) 0.0303(19) Uani 1 1 d . . . . .
H28 H 0.251918 0.599004 0.181506 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4087(5) 0.5805(3) 0.0958(5) 0.0213(16) Uani 1 1 d . . . . .
C30 C 0.3863(6) 0.6335(3) 0.0394(6) 0.0326(19) Uani 1 1 d . . . . .
H30 H 0.393937 0.669459 0.075150 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3531(6) 0.6324(3) -0.0682(5) 0.0301(19) Uani 1 1 d . . . . .
H31 H 0.338157 0.667523 -0.105588 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3420(6) 0.5789(4) -0.1209(6) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.321814 0.578068 -0.194116 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3610(6) 0.5265(3) -0.0647(6) 0.0323(19) Uani 1 1 d . . . . .
H33 H 0.349948 0.490653 -0.100326 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3957(5) 0.5269(3) 0.0425(5) 0.0242(17) Uani 1 1 d . . . . .
H34 H 0.410478 0.491625 0.079268 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4557(5) 0.5105(3) 0.2923(5) 0.0203(16) Uani 1 1 d . . . . .
C36 C 0.5401(6) 0.4790(3) 0.3137(6) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.595301 0.495964 0.301798 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5413(7) 0.4213(4) 0.3536(6) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.597829 0.400185 0.370646 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4585(6) 0.3961(3) 0.3673(6) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.458843 0.357298 0.391268 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3752(6) 0.4278(3) 0.3458(6) 0.0320(19) Uani 1 1 d . . . . .
H39 H 0.319831 0.410550 0.356518 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3734(6) 0.4856(3) 0.3080(5) 0.0257(17) Uani 1 1 d . . . . .
H40 H 0.317053 0.507018 0.293574 0.031 Uiso 1 1 calc R U . . .


_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 N1 2.116(5) . ?
Os1 N6 1.767(5) . ?
Os1 O1 2.036(4) . ?
Os1 C7 2.092(8) . ?
Os1 C8 2.044(6) . ?
Os1 C9 2.082(7) . ?
P1 C17 1.797(8) . ?
P1 C23 1.787(7) . ?
P1 C29 1.792(7) . ?
P1 C35 1.801(7) . ?
S1 N6 1.507(5) . ?
N1 C10 1.319(7) . ?
N1 C11 1.398(7) . ?
N2 C7 1.144(9) . ?
N3 C8 1.147(8) . ?
N4 C9 1.138(9) . ?
N5 O2 1.234(6) . ?
N5 O3 1.221(7) . ?
N5 C4 1.447(8) . ?
O1 C1 1.303(7) . ?
O4 C10 1.356(7) . ?
O4 C16 1.408(7) . ?
C1 C2 1.432(8) . ?
C1 C6 1.413(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(9) . ?
C4 C5 1.386(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(9) . ?
C6 C10 1.443(8) . ?
C11 C12 1.386(8) . ?
C11 C16 1.395(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(8) . ?
C17 C18 1.388(10) . ?
C17 C22 1.393(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(9) . ?
C23 C28 1.402(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.358(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.360(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(9) . ?
C29 C34 1.386(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(10) . ?
C35 C40 1.374(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.403(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(9) . ?
C40 H40 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
N6 Os1 N1 95.8(2) . . ?
N6 Os1 O1 177.2(2) . . ?
N6 Os1 C7 91.7(3) . . ?
N6 Os1 C8 90.9(2) . . ?
N6 Os1 C9 94.1(3) . . ?
O1 Os1 N1 84.19(18) . . ?
O1 Os1 C7 85.5(2) . . ?
O1 Os1 C8 89.1(2) . . ?
O1 Os1 C9 88.7(2) . . ?
C7 Os1 N1 89.5(2) . . ?
C8 Os1 N1 173.2(2) . . ?
C8 Os1 C7 89.7(3) . . ?
C8 Os1 C9 89.3(3) . . ?
C9 Os1 N1 90.8(2) . . ?
C9 Os1 C7 174.1(2) . . ?
C17 P1 C35 106.5(3) . . ?
C23 P1 C17 112.8(3) . . ?
C23 P1 C29 107.8(3) . . ?
C23 P1 C35 108.8(3) . . ?
C29 P1 C17 110.7(3) . . ?
C29 P1 C35 110.2(3) . . ?
C10 N1 Os1 123.6(4) . . ?
C10 N1 C11 106.7(5) . . ?
C11 N1 Os1 129.6(4) . . ?
O2 N5 C4 117.0(6) . . ?
O3 N5 O2 123.4(6) . . ?
O3 N5 C4 119.6(5) . . ?
S1 N6 Os1 177.7(4) . . ?
C1 O1 Os1 126.6(4) . . ?
C10 O4 C16 105.2(5) . . ?
O1 C1 C2 117.6(6) . . ?
O1 C1 C6 125.1(5) . . ?
C6 C1 C2 117.2(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 N5 121.1(6) . . ?
C5 C4 N5 118.4(6) . . ?
C5 C4 C3 120.4(6) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C10 120.0(6) . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C10 119.1(6) . . ?
N2 C7 Os1 178.1(6) . . ?
N3 C8 Os1 177.1(6) . . ?
N4 C9 Os1 176.7(6) . . ?
N1 C10 O4 113.3(5) . . ?
N1 C10 C6 127.7(6) . . ?
O4 C10 C6 118.9(5) . . ?
C12 C11 N1 133.4(6) . . ?
C12 C11 C16 119.2(6) . . ?
C16 C11 N1 107.4(5) . . ?
C11 C12 H12 121.8 . . ?
C13 C12 C11 116.4(6) . . ?
C13 C12 H12 121.8 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.7(6) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 121.9(6) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 123.0 . . ?
C16 C15 C14 114.0(6) . . ?
C16 C15 H15 123.0 . . ?
C11 C16 O4 107.4(5) . . ?
C15 C16 O4 126.9(6) . . ?
C15 C16 C11 125.8(6) . . ?
C18 C17 P1 119.1(5) . . ?
C18 C17 C22 121.3(7) . . ?
C22 C17 P1 119.5(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(7) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 H22 121.0 . . ?
C21 C22 C17 117.9(7) . . ?
C21 C22 H22 121.0 . . ?
C24 C23 P1 122.6(6) . . ?
C28 C23 P1 118.4(5) . . ?
C28 C23 C24 118.9(6) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(8) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(7) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(8) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(9) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(7) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P1 118.8(5) . . ?
C34 C29 P1 121.4(5) . . ?
C34 C29 C30 119.8(6) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(7) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(7) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C36 C35 P1 120.3(6) . . ?
C40 C35 P1 118.7(6) . . ?
C40 C35 C36 120.9(7) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(8) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.2(7) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?

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 N1 C10 O4 174.1(4) . . . . ?
Os1 N1 C10 C6 -9.9(10) . . . . ?
Os1 N1 C11 C12 7.0(11) . . . . ?
Os1 N1 C11 C16 -174.4(5) . . . . ?
Os1 O1 C1 C2 -153.7(5) . . . . ?
Os1 O1 C1 C6 30.0(9) . . . . ?
P1 C17 C18 C19 177.5(6) . . . . ?
P1 C17 C22 C21 -176.1(5) . . . . ?
P1 C23 C24 C25 -175.8(5) . . . . ?
P1 C23 C28 C27 173.6(6) . . . . ?
P1 C29 C30 C31 -179.4(6) . . . . ?
P1 C29 C34 C33 178.3(6) . . . . ?
P1 C35 C36 C37 -177.7(6) . . . . ?
P1 C35 C40 C39 176.5(5) . . . . ?
N1 C11 C12 C13 179.5(7) . . . . ?
N1 C11 C16 O4 -1.3(7) . . . . ?
N1 C11 C16 C15 -179.7(7) . . . . ?
N5 C4 C5 C6 175.5(6) . . . . ?
O1 C1 C2 C3 -179.8(6) . . . . ?
O1 C1 C6 C5 178.6(6) . . . . ?
O1 C1 C6 C10 3.6(11) . . . . ?
O2 N5 C4 C3 -3.5(10) . . . . ?
O2 N5 C4 C5 179.1(7) . . . . ?
O3 N5 C4 C3 177.7(7) . . . . ?
O3 N5 C4 C5 0.3(10) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C1 C6 C10 N1 -13.4(11) . . . . ?
C1 C6 C10 O4 162.5(6) . . . . ?
C2 C1 C6 C5 2.3(10) . . . . ?
C2 C1 C6 C10 -172.7(6) . . . . ?
C2 C3 C4 N5 -176.3(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C4 C5 C6 C1 0.2(10) . . . . ?
C4 C5 C6 C10 175.3(6) . . . . ?
C5 C6 C10 N1 171.5(7) . . . . ?
C5 C6 C10 O4 -12.6(10) . . . . ?
C6 C1 C2 C3 -3.2(10) . . . . ?
C10 N1 C11 C12 -175.7(8) . . . . ?
C10 N1 C11 C16 2.8(7) . . . . ?
C10 O4 C16 C11 -0.6(7) . . . . ?
C10 O4 C16 C15 177.8(7) . . . . ?
C11 N1 C10 O4 -3.4(8) . . . . ?
C11 N1 C10 C6 172.7(7) . . . . ?
C11 C12 C13 C14 -0.7(11) . . . . ?
C12 C11 C16 O4 177.5(6) . . . . ?
C12 C11 C16 C15 -0.9(11) . . . . ?
C12 C13 C14 C15 0.1(12) . . . . ?
C13 C14 C15 C16 0.1(11) . . . . ?
C14 C15 C16 O4 -177.8(7) . . . . ?
C14 C15 C16 C11 0.3(11) . . . . ?
C16 O4 C10 N1 2.5(7) . . . . ?
C16 O4 C10 C6 -173.9(6) . . . . ?
C16 C11 C12 C13 1.1(10) . . . . ?
C17 P1 C23 C24 -24.1(7) . . . . ?
C17 P1 C23 C28 160.2(5) . . . . ?
C17 P1 C29 C30 -72.0(7) . . . . ?
C17 P1 C29 C34 109.6(6) . . . . ?
C17 P1 C35 C36 -23.7(7) . . . . ?
C17 P1 C35 C40 159.6(6) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C18 C17 C22 C21 1.6(11) . . . . ?
C18 C19 C20 C21 -1.3(11) . . . . ?
C19 C20 C21 C22 2.8(11) . . . . ?
C20 C21 C22 C17 -2.9(11) . . . . ?
C22 C17 C18 C19 -0.2(11) . . . . ?
C23 P1 C17 C18 64.0(7) . . . . ?
C23 P1 C17 C22 -118.4(6) . . . . ?
C23 P1 C29 C30 51.8(7) . . . . ?
C23 P1 C29 C34 -126.5(6) . . . . ?
C23 P1 C35 C36 -145.6(6) . . . . ?
C23 P1 C35 C40 37.7(7) . . . . ?
C23 C24 C25 C26 3.1(11) . . . . ?
C24 C23 C28 C27 -2.3(11) . . . . ?
C24 C25 C26 C27 -3.6(12) . . . . ?
C25 C26 C27 C28 1.1(12) . . . . ?
C26 C27 C28 C23 1.9(11) . . . . ?
C28 C23 C24 C25 -0.1(10) . . . . ?
C29 P1 C17 C18 -175.2(6) . . . . ?
C29 P1 C17 C22 2.5(7) . . . . ?
C29 P1 C23 C24 -146.6(6) . . . . ?
C29 P1 C23 C28 37.7(6) . . . . ?
C29 P1 C35 C36 96.3(6) . . . . ?
C29 P1 C35 C40 -80.3(6) . . . . ?
C29 C30 C31 C32 -0.1(12) . . . . ?
C30 C29 C34 C33 -0.1(11) . . . . ?
C30 C31 C32 C33 2.4(12) . . . . ?
C31 C32 C33 C34 -3.6(12) . . . . ?
C32 C33 C34 C29 2.4(12) . . . . ?
C34 C29 C30 C31 -1.0(12) . . . . ?
C35 P1 C17 C18 -55.4(6) . . . . ?
C35 P1 C17 C22 122.3(6) . . . . ?
C35 P1 C23 C24 93.8(6) . . . . ?
C35 P1 C23 C28 -81.9(6) . . . . ?
C35 P1 C29 C30 170.5(6) . . . . ?
C35 P1 C29 C34 -7.9(7) . . . . ?
C35 C36 C37 C38 2.3(12) . . . . ?
C36 C35 C40 C39 -0.1(10) . . . . ?
C36 C37 C38 C39 -2.3(12) . . . . ?
C37 C38 C39 C40 1.1(12) . . . . ?
C38 C39 C40 C35 0.1(11) . . . . ?
C40 C35 C36 C37 -1.1(11) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.549 0.250 0.036 368 118 ' '
2 0.451 0.750 0.019 367 118 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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_xxx_a
_database_code_depnum_ccdc_archive 'CCDC 2267410'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2023-06-04 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H7 N6 O4 Os Se, C24 H20 P'
_chemical_formula_sum            'C40 H27 N6 O4 Os P Se'
_chemical_formula_weight         955.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.352(4)
_cell_length_b                   15.775(3)
_cell_length_c                   13.259(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.82(3)
_cell_angle_gamma                90
_cell_volume                     3625.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5270
_cell_measurement_theta_min      2.6190
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    4.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            81985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.923
_diffrn_reflns_theta_min         1.175
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6211
_reflns_number_total             7692
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+3.5061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.26667(2) 0.65269(2) 0.40813(2) 0.02008(4) Uani 1 1 d . . . . .
P1 P 0.10588(5) 0.18714(6) 0.44880(7) 0.02122(19) Uani 1 1 d . . . . .
Se1 Se 0.19816(2) 0.71844(3) 0.63271(3) 0.03434(10) Uani 1 1 d . . . . .
N1 N 0.38617(15) 0.63702(17) 0.4470(2) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.30298(19) 0.8461(2) 0.3506(2) 0.0369(8) Uani 1 1 d . . . . .
N3 N 0.09654(18) 0.6653(2) 0.3119(2) 0.0385(8) Uani 1 1 d . . . . .
N4 N 0.25831(18) 0.4521(2) 0.4465(2) 0.0359(8) Uani 1 1 d . . . . .
N5 N 0.5613(2) 0.6768(3) 0.0601(3) 0.0587(12) Uani 1 1 d . . . . .
N6 N 0.23405(15) 0.68339(18) 0.5254(2) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.29612(13) 0.61986(15) 0.26654(16) 0.0256(5) Uani 1 1 d . . . . .
O2 O 0.5537(2) 0.6788(3) -0.0315(3) 0.0962(15) Uani 1 1 d . . . . .
O3 O 0.62279(19) 0.6862(3) 0.1073(3) 0.0748(11) Uani 1 1 d . . . . .
O4 O 0.51118(13) 0.62392(16) 0.42364(18) 0.0307(6) Uani 1 1 d . . . . .
C1 C 0.3605(2) 0.6347(2) 0.2215(3) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.3580(2) 0.6337(2) 0.1153(3) 0.0325(9) Uani 1 1 d . . . . .
H2 H 0.311230 0.623357 0.080122 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4224(2) 0.6475(3) 0.0629(3) 0.0393(10) Uani 1 1 d . . . . .
H3 H 0.419759 0.647209 -0.007362 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4923(2) 0.6621(3) 0.1166(3) 0.0399(10) Uani 1 1 d . . . . .
C5 C 0.4983(2) 0.6611(2) 0.2197(3) 0.0341(9) Uani 1 1 d . . . . .
H5 H 0.545834 0.669420 0.253692 0.041 Uiso 1 1 calc R U . . .
C6 C 0.43210(19) 0.6473(2) 0.2735(3) 0.0269(8) Uani 1 1 d . . . . .
C7 C 0.28870(19) 0.7770(2) 0.3689(2) 0.0241(8) Uani 1 1 d . . . . .
C8 C 0.1579(2) 0.6609(2) 0.3471(2) 0.0257(8) Uani 1 1 d . . . . .
C9 C 0.25689(19) 0.5239(2) 0.4325(2) 0.0253(8) Uani 1 1 d . . . . .
C10 C 0.43991(19) 0.6385(2) 0.3812(3) 0.0248(8) Uani 1 1 d . . . . .
C11 C 0.42304(19) 0.6186(2) 0.5411(3) 0.0246(8) Uani 1 1 d . . . . .
C12 C 0.3964(2) 0.6080(2) 0.6366(3) 0.0314(9) Uani 1 1 d . . . . .
H12 H 0.344324 0.612554 0.649061 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4512(2) 0.5903(3) 0.7128(3) 0.0351(9) Uani 1 1 d . . . . .
H13 H 0.435489 0.583071 0.778270 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5286(2) 0.5830(3) 0.6945(3) 0.0388(10) Uani 1 1 d . . . . .
H14 H 0.563358 0.570377 0.748098 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5560(2) 0.5937(3) 0.5998(3) 0.0350(9) Uani 1 1 d . . . . .
H15 H 0.608145 0.589440 0.587310 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5006(2) 0.6111(2) 0.5249(3) 0.0269(8) Uani 1 1 d . . . . .
C17 C 0.0215(2) 0.1354(2) 0.4929(3) 0.0255(8) Uani 1 1 d . . . . .
C18 C -0.0350(2) 0.1090(2) 0.4218(3) 0.0317(9) Uani 1 1 d . . . . .
H18 H -0.024022 0.105453 0.353966 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1073(2) 0.0880(2) 0.4525(3) 0.0404(10) Uani 1 1 d . . . . .
H19 H -0.145432 0.070903 0.405073 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1232(2) 0.0924(3) 0.5523(4) 0.0440(11) Uani 1 1 d . . . . .
H20 H -0.172376 0.078775 0.572126 0.053 Uiso 1 1 calc R U . . .
C21 C -0.0676(3) 0.1164(3) 0.6236(3) 0.0471(12) Uani 1 1 d . . . . .
H21 H -0.078550 0.117274 0.691574 0.057 Uiso 1 1 calc R U . . .
C22 C 0.0052(2) 0.1396(3) 0.5939(3) 0.0372(10) Uani 1 1 d . . . . .
H22 H 0.042728 0.157833 0.641572 0.045 Uiso 1 1 calc R U . . .
C23 C 0.07486(19) 0.2916(2) 0.4126(2) 0.0223(7) Uani 1 1 d . . . . .
C24 C 0.0075(2) 0.3250(2) 0.4498(3) 0.0277(8) Uani 1 1 d . . . . .
H24 H -0.022623 0.292459 0.491127 0.033 Uiso 1 1 calc R U . . .
C25 C -0.0141(2) 0.4069(2) 0.4247(3) 0.0332(9) Uani 1 1 d . . . . .
H25 H -0.059070 0.429537 0.449077 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0308(2) 0.4553(2) 0.3635(3) 0.0314(9) Uani 1 1 d . . . . .
H26 H 0.015894 0.510362 0.346871 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0972(2) 0.4224(2) 0.3272(3) 0.0306(9) Uani 1 1 d . . . . .
H27 H 0.127693 0.455584 0.287058 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1190(2) 0.3402(2) 0.3502(3) 0.0277(8) Uani 1 1 d . . . . .
H28 H 0.163141 0.317425 0.323773 0.033 Uiso 1 1 calc R U . . .
C29 C 0.14318(19) 0.1335(2) 0.3423(2) 0.0223(8) Uani 1 1 d . . . . .
C30 C 0.1026(2) 0.1350(2) 0.2489(3) 0.0284(8) Uani 1 1 d . . . . .
H30 H 0.057810 0.167098 0.239717 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1299(2) 0.0883(2) 0.1706(3) 0.0350(9) Uani 1 1 d . . . . .
H31 H 0.103373 0.088973 0.107954 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1956(3) 0.0407(3) 0.1839(3) 0.0418(11) Uani 1 1 d . . . . .
H32 H 0.212188 0.007727 0.131016 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2372(2) 0.0414(2) 0.2749(3) 0.0375(10) Uani 1 1 d . . . . .
H33 H 0.282777 0.010544 0.282847 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2110(2) 0.0880(2) 0.3545(3) 0.0298(8) Uani 1 1 d . . . . .
H34 H 0.238992 0.088813 0.416140 0.036 Uiso 1 1 calc R U . . .
C35 C 0.18095(19) 0.1918(2) 0.5461(2) 0.0222(7) Uani 1 1 d . . . . .
C36 C 0.1970(2) 0.1204(2) 0.6052(3) 0.0285(8) Uani 1 1 d . . . . .
H36 H 0.166916 0.071910 0.597054 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2582(2) 0.1223(3) 0.6762(3) 0.0375(10) Uani 1 1 d . . . . .
H37 H 0.269912 0.074647 0.715263 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3015(2) 0.1943(3) 0.6888(3) 0.0391(10) Uani 1 1 d . . . . .
H38 H 0.341670 0.195708 0.737964 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2866(2) 0.2644(3) 0.6300(3) 0.0394(10) Uani 1 1 d . . . . .
H39 H 0.316978 0.312673 0.638680 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2261(2) 0.2636(2) 0.5576(3) 0.0293(8) Uani 1 1 d . . . . .
H40 H 0.216119 0.310878 0.517242 0.035 Uiso 1 1 calc R U . . .


_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 N1 2.126(3) . ?
Os1 N6 1.749(3) . ?
Os1 O1 2.037(2) . ?
Os1 C7 2.069(4) . ?
Os1 C8 2.020(4) . ?
Os1 C9 2.066(4) . ?
P1 C17 1.799(3) . ?
P1 C23 1.791(3) . ?
P1 C29 1.794(3) . ?
P1 C35 1.789(3) . ?
Se1 N6 1.675(3) . ?
N1 C10 1.308(4) . ?
N1 C11 1.404(4) . ?
N2 C7 1.147(4) . ?
N3 C8 1.144(4) . ?
N4 C9 1.147(5) . ?
N5 O2 1.215(5) . ?
N5 O3 1.219(5) . ?
N5 C4 1.462(5) . ?
O1 C1 1.313(4) . ?
O4 C10 1.353(4) . ?
O4 C16 1.379(4) . ?
C1 C2 1.407(5) . ?
C1 C6 1.405(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(6) . ?
C4 C5 1.366(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(5) . ?
C6 C10 1.435(5) . ?
C11 C12 1.379(5) . ?
C11 C16 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C17 C18 1.390(5) . ?
C17 C22 1.384(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(5) . ?
C23 C28 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(5) . ?
C29 C34 1.381(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(5) . ?
C35 C40 1.381(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.367(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.371(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(5) . ?
C40 H40 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
N6 Os1 N1 99.83(12) . . ?
N6 Os1 O1 175.33(11) . . ?
N6 Os1 C7 91.89(13) . . ?
N6 Os1 C8 90.11(13) . . ?
N6 Os1 C9 95.78(13) . . ?
O1 Os1 N1 84.73(10) . . ?
O1 Os1 C7 87.21(11) . . ?
O1 Os1 C9 85.43(11) . . ?
C7 Os1 N1 88.92(12) . . ?
C8 Os1 N1 170.05(12) . . ?
C8 Os1 O1 85.33(12) . . ?
C8 Os1 C7 91.10(13) . . ?
C8 Os1 C9 92.47(14) . . ?
C9 Os1 N1 86.24(12) . . ?
C9 Os1 C7 171.52(13) . . ?
C23 P1 C17 105.42(16) . . ?
C23 P1 C29 109.74(16) . . ?
C29 P1 C17 111.88(16) . . ?
C35 P1 C17 111.09(16) . . ?
C35 P1 C23 110.73(16) . . ?
C35 P1 C29 107.99(16) . . ?
C10 N1 Os1 123.7(2) . . ?
C10 N1 C11 106.7(3) . . ?
C11 N1 Os1 129.5(2) . . ?
O2 N5 O3 124.0(4) . . ?
O2 N5 C4 117.7(4) . . ?
O3 N5 C4 118.3(4) . . ?
Se1 N6 Os1 175.36(19) . . ?
C1 O1 Os1 129.1(2) . . ?
C10 O4 C16 105.5(3) . . ?
O1 C1 C2 117.9(3) . . ?
O1 C1 C6 123.7(3) . . ?
C6 C1 C2 118.4(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 N5 118.6(4) . . ?
C5 C4 N5 119.4(4) . . ?
C5 C4 C3 122.0(3) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C10 120.8(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C10 118.9(3) . . ?
N2 C7 Os1 177.1(3) . . ?
N3 C8 Os1 179.6(3) . . ?
N4 C9 Os1 174.1(3) . . ?
N1 C10 O4 112.7(3) . . ?
N1 C10 C6 129.1(3) . . ?
O4 C10 C6 118.0(3) . . ?
C12 C11 N1 133.0(3) . . ?
C16 C11 N1 106.6(3) . . ?
C16 C11 C12 120.4(3) . . ?
C11 C12 H12 121.7 . . ?
C11 C12 C13 116.5(3) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 122.5 . . ?
C14 C15 C16 115.0(3) . . ?
C16 C15 H15 122.5 . . ?
C11 C16 O4 108.4(3) . . ?
C15 C16 O4 127.6(3) . . ?
C15 C16 C11 123.9(3) . . ?
C18 C17 P1 118.3(3) . . ?
C22 C17 P1 120.0(3) . . ?
C22 C17 C18 120.0(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.5(4) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 P1 119.9(3) . . ?
C28 C23 P1 120.1(3) . . ?
C28 C23 C24 120.0(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C30 C29 P1 120.3(3) . . ?
C34 C29 P1 119.4(3) . . ?
C34 C29 C30 120.2(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(4) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C36 C35 P1 119.4(3) . . ?
C40 C35 P1 120.2(3) . . ?
C40 C35 C36 120.2(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(4) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 119.4(4) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?

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
Os1 N1 C10 O4 -177.7(2) . . . . ?
Os1 N1 C10 C6 -2.3(5) . . . . ?
Os1 N1 C11 C12 -2.7(6) . . . . ?
Os1 N1 C11 C16 177.2(2) . . . . ?
Os1 O1 C1 C2 -157.5(3) . . . . ?
Os1 O1 C1 C6 25.7(5) . . . . ?
P1 C17 C18 C19 -164.6(3) . . . . ?
P1 C17 C22 C21 165.7(3) . . . . ?
P1 C23 C24 C25 177.3(3) . . . . ?
P1 C23 C28 C27 -176.2(3) . . . . ?
P1 C29 C30 C31 -175.4(3) . . . . ?
P1 C29 C34 C33 175.2(3) . . . . ?
P1 C35 C36 C37 176.0(3) . . . . ?
P1 C35 C40 C39 -176.7(3) . . . . ?
N1 C11 C12 C13 -179.8(4) . . . . ?
N1 C11 C16 O4 -0.4(4) . . . . ?
N1 C11 C16 C15 179.5(4) . . . . ?
N5 C4 C5 C6 179.7(4) . . . . ?
O1 C1 C2 C3 -179.2(4) . . . . ?
O1 C1 C6 C5 178.7(3) . . . . ?
O1 C1 C6 C10 4.5(5) . . . . ?
O2 N5 C4 C3 2.7(7) . . . . ?
O2 N5 C4 C5 -178.7(5) . . . . ?
O3 N5 C4 C3 -177.2(4) . . . . ?
O3 N5 C4 C5 1.4(7) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C1 C6 C10 N1 -16.2(6) . . . . ?
C1 C6 C10 O4 159.0(3) . . . . ?
C2 C1 C6 C5 2.0(5) . . . . ?
C2 C1 C6 C10 -172.2(3) . . . . ?
C2 C3 C4 N5 180.0(4) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C10 174.3(4) . . . . ?
C5 C6 C10 N1 169.6(4) . . . . ?
C5 C6 C10 O4 -15.2(5) . . . . ?
C6 C1 C2 C3 -2.3(6) . . . . ?
C10 N1 C11 C12 -179.0(4) . . . . ?
C10 N1 C11 C16 0.9(4) . . . . ?
C10 O4 C16 C11 -0.3(4) . . . . ?
C10 O4 C16 C15 179.8(4) . . . . ?
C11 N1 C10 O4 -1.1(4) . . . . ?
C11 N1 C10 C6 174.2(4) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C11 C16 O4 179.6(3) . . . . ?
C12 C11 C16 C15 -0.5(6) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 O4 -179.4(4) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C16 O4 C10 N1 0.9(4) . . . . ?
C16 O4 C10 C6 -175.0(3) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
C17 P1 C23 C24 19.8(3) . . . . ?
C17 P1 C23 C28 -162.2(3) . . . . ?
C17 P1 C29 C30 69.9(3) . . . . ?
C17 P1 C29 C34 -107.7(3) . . . . ?
C17 P1 C35 C36 44.2(3) . . . . ?
C17 P1 C35 C40 -140.4(3) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C17 C22 C21 0.7(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 C22 2.2(6) . . . . ?
C20 C21 C22 C17 -2.1(6) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C23 P1 C17 C18 74.7(3) . . . . ?
C23 P1 C17 C22 -90.6(3) . . . . ?
C23 P1 C29 C30 -46.8(3) . . . . ?
C23 P1 C29 C34 135.7(3) . . . . ?
C23 P1 C35 C36 161.0(3) . . . . ?
C23 P1 C35 C40 -23.6(3) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C23 C28 C27 1.8(5) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 C23 -2.0(5) . . . . ?
C28 C23 C24 C25 -0.7(5) . . . . ?
C29 P1 C17 C18 -44.6(3) . . . . ?
C29 P1 C17 C22 150.1(3) . . . . ?
C29 P1 C23 C24 140.5(3) . . . . ?
C29 P1 C23 C28 -41.5(3) . . . . ?
C29 P1 C35 C36 -78.9(3) . . . . ?
C29 P1 C35 C40 96.5(3) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C29 C34 C33 -2.4(5) . . . . ?
C30 C31 C32 C33 -2.5(6) . . . . ?
C31 C32 C33 C34 2.3(6) . . . . ?
C32 C33 C34 C29 0.2(6) . . . . ?
C34 C29 C30 C31 2.2(5) . . . . ?
C35 P1 C17 C18 -165.3(3) . . . . ?
C35 P1 C17 C22 29.4(3) . . . . ?
C35 P1 C23 C24 -100.4(3) . . . . ?
C35 P1 C23 C28 77.6(3) . . . . ?
C35 P1 C29 C30 -167.6(3) . . . . ?
C35 P1 C29 C34 14.9(3) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C36 C35 C40 C39 -1.3(5) . . . . ?
C36 C37 C38 C39 -1.8(6) . . . . ?
C37 C38 C39 C40 1.0(6) . . . . ?
C38 C39 C40 C35 0.6(6) . . . . ?
C40 C35 C36 C37 0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
