# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2332scr112
_database_code_depnum_ccdc_archive 'CCDC 2378473'
loop_
_audit_author_name
_audit_author_address
'Paul Bernhardt'
;The University of Queensland
Australia
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_2332scr112          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: disorder of the C-atoms in the hydrocarbon rings demanded isotropic refinement to resolve their positions
;
_vrf_THETM01_2332scr112          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: theta limit of dual source diffractometer
;
# Added during the CSD deposition process: Monday 19 August 2024 01:53 PM
# end Validation Reply Form


_audit_creation_date             2024-07-15T15:47:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C18 H36 N2 O4 Os'
_chemical_formula_weight         534.69
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4540(2)
_cell_length_b                   11.5998(2)
_cell_length_c                   15.4489(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2052.60(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    10069
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      61.47
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_orient_matrix_ub_11      0.108078
_diffrn_orient_matrix_ub_12      0.076909
_diffrn_orient_matrix_ub_13      0.013771
_diffrn_orient_matrix_ub_21      -0.025884
_diffrn_orient_matrix_ub_22      0.063105
_diffrn_orient_matrix_ub_23      -0.085584
_diffrn_orient_matrix_ub_31      -0.075703
_diffrn_orient_matrix_ub_32      0.088029
_diffrn_orient_matrix_ub_33      0.049294
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_number            17651
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.767
_diffrn_reflns_theta_max         61.652
_diffrn_reflns_theta_full        61.652
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_coverage         0.738
_reflns_number_total             3193
_reflns_number_gt                3095
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+5.3601P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3193
_refine_ls_number_parameters     240
_refine_ls_number_restraints     49
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(14)
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.86
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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
C1 C 0.233(2) 0.4198(16) 0.5951(12) 0.063(8) Uiso 0.548(13) 1 d D . P A 1
C2 C 0.2141(18) 0.4571(19) 0.6903(13) 0.057(6) Uiso 0.548(13) 1 d D . P A 1
H2 H 0.277169 0.419557 0.725155 0.068 Uiso 0.548(13) 1 calc R U P A 1
C3 C 0.0978(18) 0.432(2) 0.7368(15) 0.071(7) Uiso 0.548(13) 1 d D . P A 1
H3A H 0.09141 0.347565 0.744996 0.085 Uiso 0.548(13) 1 calc R U P A 1
H3B H 0.101317 0.467355 0.795101 0.085 Uiso 0.548(13) 1 calc R U P A 1
C4 C -0.013(3) 0.474(3) 0.692(2) 0.123(14) Uiso 0.548(13) 1 d D . P A 1
H4A H 0.007053 0.541582 0.656345 0.147 Uiso 0.548(13) 1 calc R U P A 1
H4B H -0.06784 0.501099 0.737797 0.147 Uiso 0.548(13) 1 calc R U P A 1
C5 C -0.080(3) 0.387(2) 0.6345(16) 0.097(9) Uiso 0.548(13) 1 d D . P A 1
H5 H -0.164409 0.401642 0.646366 0.116 Uiso 0.548(13) 1 calc R U P A 1
C6 C -0.064(2) 0.413(3) 0.5411(17) 0.086(9) Uiso 0.548(13) 1 d D . P A 1
H6A H -0.093157 0.493016 0.532985 0.103 Uiso 0.548(13) 1 calc R U P A 1
H6B H -0.11949 0.362549 0.509948 0.103 Uiso 0.548(13) 1 calc R U P A 1
C7 C 0.0515(18) 0.406(2) 0.4908(16) 0.079(8) Uiso 0.548(13) 1 d D . P A 1
H7A H 0.037021 0.433081 0.430853 0.095 Uiso 0.548(13) 1 calc R U P A 1
H7B H 0.075065 0.324348 0.48741 0.095 Uiso 0.548(13) 1 calc R U P A 1
C8 C 0.155(2) 0.476(2) 0.5279(16) 0.080(8) Uiso 0.548(13) 1 d D . P A 1
H8A H 0.205411 0.499066 0.478688 0.096 Uiso 0.548(13) 1 calc R U P A 1
H8B H 0.123304 0.547591 0.553453 0.096 Uiso 0.548(13) 1 calc R U P A 1
C9 C -0.063(2) 0.259(2) 0.6497(19) 0.095(10) Uiso 0.548(13) 1 d D . P A 1
H9A H -0.134619 0.220935 0.628367 0.114 Uiso 0.548(13) 1 calc R U P A 1
H9B H -0.062025 0.2482 0.713244 0.114 Uiso 0.548(13) 1 calc R U P A 1
C10 C 0.0399(18) 0.187(2) 0.614(2) 0.092(9) Uiso 0.548(13) 1 d D . P A 1
H40 H 0.035561 0.195058 0.550691 0.111 Uiso 0.548(13) 1 calc R U P A 1
H41 H 0.019382 0.105925 0.627148 0.111 Uiso 0.548(13) 1 calc R U P A 1
C11 C 0.1711(18) 0.198(2) 0.6366(19) 0.089(9) Uiso 0.548(13) 1 d D . P A 1
H50 H 0.206624 0.120744 0.627706 0.107 Uiso 0.548(13) 1 calc R U P A 1
H51 H 0.176799 0.214787 0.699266 0.107 Uiso 0.548(13) 1 calc R U P A 1
C12 C 0.249(2) 0.2863(15) 0.5887(15) 0.063(6) Uiso 0.548(13) 1 d D . P A 1
H60 H 0.243802 0.266798 0.526451 0.075 Uiso 0.548(13) 1 calc R U P A 1
H61 H 0.330035 0.27015 0.606705 0.075 Uiso 0.548(13) 1 calc R U P A 1
C1D C 0.1805(19) 0.4894(19) 0.6596(13) 0.049(6) Uiso 0.452(13) 1 d D . P A 2
C2D C 0.260(3) 0.410(3) 0.6035(19) 0.099(17) Uiso 0.452(13) 1 d D . P A 2
H2Z H 0.293027 0.347445 0.640187 0.118 Uiso 0.452(13) 1 calc R U P A 2
C3D C 0.210(3) 0.359(3) 0.519(2) 0.115(15) Uiso 0.452(13) 1 d D . P A 2
H31 H 0.158175 0.417168 0.49207 0.138 Uiso 0.452(13) 1 calc R U P A 2
H32 H 0.275285 0.344954 0.478811 0.138 Uiso 0.452(13) 1 calc R U P A 2
C4D C 0.140(3) 0.247(3) 0.527(3) 0.15(2) Uiso 0.452(13) 1 d D . P A 2
H45 H 0.17521 0.20082 0.574877 0.184 Uiso 0.452(13) 1 calc R U P A 2
H46 H 0.150741 0.202165 0.473266 0.184 Uiso 0.452(13) 1 calc R U P A 2
C5D C 0.008(3) 0.258(3) 0.545(2) 0.107(14) Uiso 0.452(13) 1 d D . P A 2
H55 H -0.032 0.210762 0.499603 0.129 Uiso 0.452(13) 1 calc R U P A 2
C6D C -0.032(4) 0.379(3) 0.531(2) 0.21(4) Uiso 0.452(13) 1 d D . P A 2
H65 H -0.112851 0.372848 0.508354 0.256 Uiso 0.452(13) 1 calc R U P A 2
H66 H 0.015937 0.408764 0.482588 0.256 Uiso 0.452(13) 1 calc R U P A 2
C7D C -0.035(2) 0.475(3) 0.600(2) 0.089(11) Uiso 0.452(13) 1 d D . P A 2
H75 H -0.056183 0.439308 0.655595 0.107 Uiso 0.452(13) 1 calc R U P A 2
H76 H -0.097509 0.529296 0.58388 0.107 Uiso 0.452(13) 1 calc R U P A 2
C8D C 0.079(2) 0.545(2) 0.613(2) 0.111(14) Uiso 0.452(13) 1 d D . P A 2
H85 H 0.106806 0.568903 0.55525 0.133 Uiso 0.452(13) 1 calc R U P A 2
H86 H 0.057834 0.615476 0.645084 0.133 Uiso 0.452(13) 1 calc R U P A 2
C9D C -0.039(3) 0.215(3) 0.6311(19) 0.122(16) Uiso 0.452(13) 1 d D . P A 2
H95 H -0.01823 0.132175 0.634283 0.146 Uiso 0.452(13) 1 calc R U P A 2
H96 H -0.125384 0.217964 0.626563 0.146 Uiso 0.452(13) 1 calc R U P A 2
C10D C -0.009(3) 0.266(4) 0.720(2) 0.13(2) Uiso 0.452(13) 1 d D . P A 2
H77 H -0.039882 0.210822 0.762914 0.161 Uiso 0.452(13) 1 calc R U P A 2
H78 H -0.057677 0.336294 0.725333 0.161 Uiso 0.452(13) 1 calc R U P A 2
C11D C 0.112(3) 0.302(2) 0.7559(19) 0.082(9) Uiso 0.452(13) 1 d D . P A 2
H87 H 0.17135 0.253181 0.726862 0.099 Uiso 0.452(13) 1 calc R U P A 2
H88 H 0.113736 0.281642 0.818066 0.099 Uiso 0.452(13) 1 calc R U P A 2
C12D C 0.154(3) 0.429(2) 0.7480(15) 0.104(14) Uiso 0.452(13) 1 d D . P A 2
H97 H 0.225922 0.434846 0.783113 0.125 Uiso 0.452(13) 1 calc R U P A 2
H98 H 0.094222 0.476422 0.777438 0.125 Uiso 0.452(13) 1 calc R U P A 2
O1 O 0.4747(9) 0.5641(8) 0.7034(7) 0.067(3) Uani 1 1 d . . . . .
O2 O 0.3181(8) 0.7108(9) 0.5516(7) 0.070(3) Uani 1 1 d . . . . .
O3 O 0.3469(8) 0.4763(9) 0.5710(7) 0.080(3) Uani 1 1 d . . . . .
O4 O 0.2393(9) 0.5843(8) 0.6900(8) 0.079(3) Uani 1 1 d . . . . .
Os1 Os 0.37935(4) 0.61917(4) 0.62848(3) 0.0518(2) Uani 1 1 d . . . . .
N1 N 0.5478(9) 0.6622(9) 0.5578(7) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.4211(9) 0.7874(8) 0.6964(7) 0.054(2) Uani 1 1 d . . . . .
C1A C 0.530(3) 0.649(4) 0.4637(17) 0.082(9) Uani 0.548(13) 1 d D . P A 1
H1M H 0.46616 0.699261 0.444938 0.123 Uiso 0.548(13) 1 calc R U P A 1
H1N H 0.602063 0.671273 0.433259 0.123 Uiso 0.548(13) 1 calc R U P A 1
H1O H 0.511302 0.568901 0.450407 0.123 Uiso 0.548(13) 1 calc R U P A 1
C2A C 0.643(2) 0.587(3) 0.582(2) 0.073(8) Uani 0.548(13) 1 d D . P A 1
H2M H 0.657077 0.593544 0.644584 0.11 Uiso 0.548(13) 1 calc R U P A 1
H2N H 0.622999 0.507233 0.567822 0.11 Uiso 0.548(13) 1 calc R U P A 1
H2O H 0.71376 0.609605 0.550674 0.11 Uiso 0.548(13) 1 calc R U P A 1
C3A C 0.569(3) 0.785(2) 0.5817(16) 0.067(7) Uani 0.548(13) 1 d D . P A 1
H3M H 0.651987 0.803527 0.571689 0.081 Uiso 0.548(13) 1 calc R U P A 1
H3N H 0.521465 0.834991 0.54346 0.081 Uiso 0.548(13) 1 calc R U P A 1
C4A C 0.540(2) 0.810(2) 0.6715(17) 0.061(7) Uani 0.548(13) 1 d D . P A 1
H4M H 0.591873 0.76437 0.709247 0.073 Uiso 0.548(13) 1 calc R U P A 1
H4N H 0.556405 0.892597 0.682568 0.073 Uiso 0.548(13) 1 calc R U P A 1
C5A C 0.415(3) 0.767(3) 0.7934(17) 0.075(9) Uani 0.548(13) 1 d D . P A 1
H5M H 0.333834 0.751249 0.810169 0.113 Uiso 0.548(13) 1 calc R U P A 1
H5N H 0.463708 0.700421 0.808649 0.113 Uiso 0.548(13) 1 calc R U P A 1
H5O H 0.443023 0.835305 0.824087 0.113 Uiso 0.548(13) 1 calc R U P A 1
C6A C 0.337(2) 0.881(2) 0.6796(18) 0.058(8) Uani 0.548(13) 1 d D . P A 1
H6M H 0.259421 0.857261 0.698764 0.087 Uiso 0.548(13) 1 calc R U P A 1
H6N H 0.361309 0.950127 0.7115 0.087 Uiso 0.548(13) 1 calc R U P A 1
H6O H 0.33568 0.897928 0.617514 0.087 Uiso 0.548(13) 1 calc R U P A 1
C1B C 0.531(4) 0.700(4) 0.469(2) 0.077(14) Uiso 0.452(13) 1 d D . P A 2
H1P H 0.493276 0.638465 0.436038 0.115 Uiso 0.452(13) 1 calc R U P A 2
H1Q H 0.480785 0.768745 0.468841 0.115 Uiso 0.452(13) 1 calc R U P A 2
H1R H 0.606428 0.718799 0.44341 0.115 Uiso 0.452(13) 1 calc R U P A 2
C2B C 0.624(5) 0.557(3) 0.553(3) 0.079(14) Uiso 0.452(13) 1 d D . P A 2
H2P H 0.63843 0.528003 0.611286 0.118 Uiso 0.452(13) 1 calc R U P A 2
H2Q H 0.584875 0.497952 0.518308 0.118 Uiso 0.452(13) 1 calc R U P A 2
H2R H 0.698406 0.577789 0.525519 0.118 Uiso 0.452(13) 1 calc R U P A 2
C3B C 0.604(3) 0.751(2) 0.613(2) 0.067(9) Uiso 0.452(13) 1 d D . P A 2
H3P H 0.635973 0.715381 0.666116 0.08 Uiso 0.452(13) 1 calc R U P A 2
H3Q H 0.670077 0.787399 0.581114 0.08 Uiso 0.452(13) 1 calc R U P A 2
C4B C 0.519(3) 0.839(3) 0.636(2) 0.061(10) Uiso 0.452(13) 1 d D . P A 2
H4P H 0.482199 0.869508 0.582385 0.073 Uiso 0.452(13) 1 calc R U P A 2
H4Q H 0.558021 0.903536 0.665706 0.073 Uiso 0.452(13) 1 calc R U P A 2
C5B C 0.461(4) 0.773(4) 0.778(2) 0.065(11) Uiso 0.452(13) 1 d D . P A 2
H5P H 0.53343 0.727671 0.776742 0.098 Uiso 0.452(13) 1 calc R U P A 2
H5Q H 0.476978 0.848533 0.804009 0.098 Uiso 0.452(13) 1 calc R U P A 2
H5R H 0.402455 0.732402 0.812636 0.098 Uiso 0.452(13) 1 calc R U P A 2
C6B C 0.315(3) 0.852(5) 0.686(4) 0.11(2) Uiso 0.452(13) 1 d D . P A 2
H6P H 0.29513 0.856761 0.624877 0.161 Uiso 0.452(13) 1 calc R U P A 2
H6Q H 0.252167 0.813973 0.718064 0.161 Uiso 0.452(13) 1 calc R U P A 2
H6R H 0.326691 0.930104 0.709437 0.161 Uiso 0.452(13) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.51(3) . ?
C1 C8 1.513(14) . ?
C1 C2 1.548(13) . ?
C1 C12 1.563(13) . ?
C2 O4 1.50(2) . ?
C2 C3 1.541(14) . ?
C3 C4 1.528(15) . ?
C4 C5 1.546(15) . ?
C5 C6 1.48(3) . ?
C5 C9 1.519(14) . ?
C6 C7 1.539(12) . ?
C7 C8 1.546(14) . ?
C9 C10 1.541(14) . ?
C10 C11 1.546(14) . ?
C11 C12 1.547(14) . ?
C1D O4 1.37(2) . ?
C1D C8D 1.511(15) . ?
C1D C2D 1.554(15) . ?
C1D C12D 1.567(15) . ?
C2D O3 1.36(4) . ?
C2D C3D 1.545(15) . ?
C3D C4D 1.527(16) . ?
C4D C5D 1.551(16) . ?
C5D C6D 1.49(3) . ?
C5D C9D 1.519(16) . ?
C6D C7D 1.538(14) . ?
C7D C8D 1.545(16) . ?
C9D C10D 1.540(16) . ?
C10D C11D 1.546(16) . ?
C11D C12D 1.549(16) . ?
O1 Os1 1.714(10) . ?
O2 Os1 1.741(11) . ?
O3 Os1 1.917(10) . ?
O4 Os1 1.908(10) . ?
Os1 N2 2.267(9) . ?
Os1 N1 2.272(10) . ?
N1 C2A 1.45(2) . ?
N1 C1B 1.45(3) . ?
N1 C1A 1.48(3) . ?
N1 C3A 1.49(2) . ?
N1 C3B 1.49(3) . ?
N1 C2B 1.50(3) . ?
N2 C5B 1.35(3) . ?
N2 C6B 1.43(4) . ?
N2 C4A 1.44(2) . ?
N2 C6A 1.47(2) . ?
N2 C5A 1.52(3) . ?
N2 C4B 1.58(3) . ?
C3A C4A 1.46(2) . ?
C3B C4B 1.46(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 C8 98.8(15) . . ?
O3 C1 C2 103.4(15) . . ?
C8 C1 C2 116.9(17) . . ?
O3 C1 C12 108.2(15) . . ?
C8 C1 C12 116.9(17) . . ?
C2 C1 C12 110.7(16) . . ?
O4 C2 C3 110.7(17) . . ?
O4 C2 C1 104.1(14) . . ?
C3 C2 C1 120.5(19) . . ?
C4 C3 C2 117(2) . . ?
C3 C4 C5 118(2) . . ?
C6 C5 C9 110(2) . . ?
C6 C5 C4 112(2) . . ?
C9 C5 C4 119(2) . . ?
C5 C6 C7 126(2) . . ?
C6 C7 C8 117(2) . . ?
C1 C8 C7 118.7(19) . . ?
C5 C9 C10 125(2) . . ?
C9 C10 C11 128(2) . . ?
C10 C11 C12 120(2) . . ?
C11 C12 C1 124.1(18) . . ?
O4 C1D C8D 101.7(17) . . ?
O4 C1D C2D 112(2) . . ?
C8D C1D C2D 115.7(17) . . ?
O4 C1D C12D 99.1(16) . . ?
C8D C1D C12D 117.1(18) . . ?
C2D C1D C12D 109.5(18) . . ?
O3 C2D C3D 100(2) . . ?
O3 C2D C1D 108(2) . . ?
C3D C2D C1D 119(2) . . ?
C4D C3D C2D 117(2) . . ?
C3D C4D C5D 117(2) . . ?
C6D C5D C9D 109(2) . . ?
C6D C5D C4D 111(2) . . ?
C9D C5D C4D 118(2) . . ?
C5D C6D C7D 126(2) . . ?
C6D C7D C8D 117(2) . . ?
C1D C8D C7D 119(2) . . ?
C5D C9D C10D 125(2) . . ?
C9D C10D C11D 129(2) . . ?
C10D C11D C12D 120(2) . . ?
C11D C12D C1D 123.7(19) . . ?
C2D O3 Os1 117.4(12) . . ?
C1 O3 Os1 115.4(8) . . ?
C1D O4 Os1 114.4(10) . . ?
C2 O4 Os1 111.8(9) . . ?
O1 Os1 O2 160.8(4) . . ?
O1 Os1 O4 96.9(5) . . ?
O2 Os1 O4 97.5(5) . . ?
O1 Os1 O3 96.6(5) . . ?
O2 Os1 O3 97.7(5) . . ?
O4 Os1 O3 83.3(4) . . ?
O1 Os1 N2 82.7(4) . . ?
O2 Os1 N2 82.8(4) . . ?
O4 Os1 N2 97.4(4) . . ?
O3 Os1 N2 179.0(4) . . ?
O1 Os1 N1 82.3(4) . . ?
O2 Os1 N1 83.1(4) . . ?
O4 Os1 N1 178.8(4) . . ?
O3 Os1 N1 97.6(4) . . ?
N2 Os1 N1 81.6(4) . . ?
C2A N1 C1A 107.3(19) . . ?
C2A N1 C3A 113(2) . . ?
C1A N1 C3A 111(2) . . ?
C1B N1 C3B 113(2) . . ?
C1B N1 C2B 106(2) . . ?
C3B N1 C2B 110(2) . . ?
C2A N1 Os1 112.5(14) . . ?
C1B N1 Os1 114(2) . . ?
C1A N1 Os1 109.6(16) . . ?
C3A N1 Os1 103.2(12) . . ?
C3B N1 Os1 104.4(14) . . ?
C2B N1 Os1 110(2) . . ?
C5B N2 C6B 117(3) . . ?
C4A N2 C6A 115.7(18) . . ?
C4A N2 C5A 110(2) . . ?
C6A N2 C5A 105.0(17) . . ?
C5B N2 C4B 111(2) . . ?
C6B N2 C4B 110(2) . . ?
C5B N2 Os1 113.4(19) . . ?
C6B N2 Os1 103(3) . . ?
C4A N2 Os1 103.5(11) . . ?
C6A N2 Os1 114.6(11) . . ?
C5A N2 Os1 108.1(14) . . ?
C4B N2 Os1 101.6(14) . . ?
C4A C3A N1 113(2) . . ?
N2 C4A C3A 116(2) . . ?
C4B C3B N1 109(3) . . ?
C3B C4B N2 111(2) . . ?

####################################################################### 
# 
# 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_cu_2424SCR_103V2
_database_code_depnum_ccdc_archive 'CCDC 2378474'
loop_
_audit_author_name
_audit_author_address
'Paul Bernhardt'
;The University of Queensland
Australia
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;

_audit_creation_date             2024-07-15T15:57:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C19 H38 N2 O4 Os, H2 O'
_chemical_formula_sum            'C19 H40 N2 O5 Os'
_chemical_formula_weight         566.73

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.241(3)
_cell_length_b                   13.816(2)
_cell_length_c                   22.522(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4431.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9759
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      67.91
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  0.753
_shelx_estimated_absorpt_T_min   0.167
_shelx_estimated_absorpt_T_max   0.808

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source_type              'INCOATEC I\mS DIAMONDII'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'PHOTON III CPAD'
_diffrn_orient_matrix_ub_11      -0.018988
_diffrn_orient_matrix_ub_12      0.031617
_diffrn_orient_matrix_ub_13      -0.037897
_diffrn_orient_matrix_ub_21      -0.022368
_diffrn_orient_matrix_ub_22      0.056086
_diffrn_orient_matrix_ub_23      0.022925
_diffrn_orient_matrix_ub_31      0.066169
_diffrn_orient_matrix_ub_32      0.028032
_diffrn_orient_matrix_ub_33      -0.003125
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_number            54736
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.925
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_full        62.49
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             3528
_reflns_number_gt                3012
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+19.0657P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3528
_refine_ls_number_parameters     233
_refine_ls_number_restraints     75
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.165

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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
C1A C 0.7434(8) 0.2768(9) 0.5828(5) 0.109(4) Uiso 0.640(11) 1 d D . P A 1
C2A C 0.8263(9) 0.3337(10) 0.6015(6) 0.098(5) Uiso 0.640(11) 1 d D . P A 1
H2A H 0.860359 0.285933 0.626976 0.118 Uiso 0.640(11) 1 calc R U P A 1
C3A C 0.9035(11) 0.3766(13) 0.5678(7) 0.094(5) Uiso 0.640(11) 1 d D . P A 1
H3A1 H 0.959226 0.356887 0.591153 0.113 Uiso 0.640(11) 1 calc R U P A 1
H3A2 H 0.895879 0.446531 0.575991 0.113 Uiso 0.640(11) 1 calc R U P A 1
C4A C 0.9397(19) 0.3764(19) 0.5068(8) 0.175(12) Uiso 0.640(11) 1 d D . P A 1
H4A1 H 1.008622 0.373698 0.512497 0.21 Uiso 0.640(11) 1 calc R U P A 1
H4A2 H 0.926668 0.443 0.492943 0.21 Uiso 0.640(11) 1 calc R U P A 1
C5A C 0.9248(16) 0.317(2) 0.4532(10) 0.189(10) Uiso 0.640(11) 1 d D . P A 1
H5A1 H 0.965113 0.259534 0.458116 0.226 Uiso 0.640(11) 1 calc R U P A 1
H5A2 H 0.952318 0.35494 0.420056 0.226 Uiso 0.640(11) 1 calc R U P A 1
C6A C 0.8319(15) 0.2800(16) 0.4304(11) 0.180(12) Uiso 0.640(11) 1 d D . P A 1
H6A H 0.843629 0.285769 0.386777 0.216 Uiso 0.640(11) 1 calc R U P A 1
C7A C 0.816(2) 0.1720(17) 0.4342(15) 0.23(3) Uiso 0.640(11) 1 d D . P A 1
H7A1 H 0.747775 0.161943 0.441624 0.275 Uiso 0.640(11) 1 calc R U P A 1
H7A2 H 0.829254 0.144514 0.394506 0.275 Uiso 0.640(11) 1 calc R U P A 1
C8A C 0.869(3) 0.112(2) 0.4792(12) 0.31(3) Uiso 0.640(11) 1 d D . P A 1
H8A1 H 0.936598 0.120242 0.471048 0.37 Uiso 0.640(11) 1 calc R U P A 1
H8A2 H 0.853069 0.043548 0.47226 0.37 Uiso 0.640(11) 1 calc R U P A 1
C9A C 0.8526(18) 0.134(2) 0.5443(13) 0.220(17) Uiso 0.640(11) 1 d D . P A 1
H9A1 H 0.863477 0.073363 0.566856 0.264 Uiso 0.640(11) 1 calc R U P A 1
H9A2 H 0.900783 0.180993 0.557244 0.264 Uiso 0.640(11) 1 calc R U P A 1
C10A C 0.7579(13) 0.1729(10) 0.5620(8) 0.127(7) Uiso 0.640(11) 1 d D . P A 1
H10A H 0.734183 0.130456 0.594041 0.152 Uiso 0.640(11) 1 calc R U P A 1
H10B H 0.715868 0.163195 0.527485 0.152 Uiso 0.640(11) 1 calc R U P A 1
C11A C 0.7473(19) 0.346(2) 0.4356(10) 0.226(17) Uiso 0.640(11) 1 d D . P A 1
H11A H 0.771451 0.412187 0.443289 0.271 Uiso 0.640(11) 1 calc R U P A 1
H11B H 0.716837 0.34785 0.396074 0.271 Uiso 0.640(11) 1 calc R U P A 1
C12A C 0.6715(16) 0.327(2) 0.4804(8) 0.208(15) Uiso 0.640(11) 1 d D . P A 1
H12A H 0.654238 0.257913 0.477097 0.249 Uiso 0.640(11) 1 calc R U P A 1
H12B H 0.615691 0.364953 0.468141 0.249 Uiso 0.640(11) 1 calc R U P A 1
C13A C 0.6882(17) 0.3479(14) 0.5453(7) 0.151(10) Uiso 0.640(11) 1 d D . P A 1
H13A H 0.625934 0.356144 0.564231 0.181 Uiso 0.640(11) 1 calc R U P A 1
H13B H 0.720553 0.411208 0.54784 0.181 Uiso 0.640(11) 1 calc R U P A 1
C1B C 0.7573(9) 0.2648(10) 0.5882(6) 0.109(4) Uiso 0.360(11) 1 d D . P A 2
C2B C 0.7893(14) 0.3687(11) 0.5861(5) 0.078(7) Uiso 0.360(11) 1 d D . P A 2
H2B H 0.733091 0.403228 0.569962 0.093 Uiso 0.360(11) 1 calc R U P A 2
C3B C 0.8680(17) 0.4090(18) 0.5501(9) 0.085(8) Uiso 0.360(11) 1 d D . P A 2
H3B1 H 0.921382 0.363607 0.554316 0.103 Uiso 0.360(11) 1 calc R U P A 2
H3B2 H 0.887305 0.470201 0.569478 0.103 Uiso 0.360(11) 1 calc R U P A 2
C4B C 0.858(3) 0.430(3) 0.4849(11) 0.23(3) Uiso 0.360(11) 1 d D . P A 2
H4B1 H 0.790416 0.432481 0.475914 0.273 Uiso 0.360(11) 1 calc R U P A 2
H4B2 H 0.883091 0.496526 0.478356 0.273 Uiso 0.360(11) 1 calc R U P A 2
C5B C 0.903(4) 0.366(3) 0.4395(11) 0.26(5) Uiso 0.360(11) 1 d D . P A 2
H5B1 H 0.946959 0.40638 0.415958 0.317 Uiso 0.360(11) 1 calc R U P A 2
H5B2 H 0.853262 0.344139 0.412144 0.317 Uiso 0.360(11) 1 calc R U P A 2
C6B C 0.957(3) 0.277(3) 0.458(2) 0.189(10) Uiso 0.360(11) 1 d D . P A 2
H6B1 H 0.987618 0.291861 0.496572 0.226 Uiso 0.360(11) 1 calc R U P A 2
H6B2 H 1.007894 0.267018 0.428807 0.226 Uiso 0.360(11) 1 calc R U P A 2
C7B C 0.906(2) 0.181(3) 0.4653(12) 0.21(3) Uiso 0.360(11) 1 d D . P A 2
H7B H 0.937257 0.141285 0.433856 0.247 Uiso 0.360(11) 1 calc R U P A 2
C8B C 0.8038(19) 0.176(3) 0.4459(11) 0.127(19) Uiso 0.360(11) 1 d D . P A 2
H8B1 H 0.787383 0.238894 0.427335 0.152 Uiso 0.360(11) 1 calc R U P A 2
H8B2 H 0.798573 0.125987 0.414652 0.152 Uiso 0.360(11) 1 calc R U P A 2
C9B C 0.731(2) 0.154(2) 0.4930(14) 0.20(2) Uiso 0.360(11) 1 d D . P A 2
H9B1 H 0.675129 0.12866 0.472421 0.234 Uiso 0.360(11) 1 calc R U P A 2
H9B2 H 0.756465 0.101262 0.517755 0.234 Uiso 0.360(11) 1 calc R U P A 2
C10B C 0.6980(15) 0.2323(18) 0.5345(8) 0.116(12) Uiso 0.360(11) 1 d D . P A 2
H10C H 0.636385 0.211256 0.550181 0.139 Uiso 0.360(11) 1 calc R U P A 2
H10D H 0.686313 0.290672 0.510114 0.139 Uiso 0.360(11) 1 calc R U P A 2
C11B C 0.930(3) 0.123(2) 0.5208(11) 0.21(3) Uiso 0.360(11) 1 d D . P A 2
H11C H 0.891794 0.063583 0.519894 0.249 Uiso 0.360(11) 1 calc R U P A 2
H11D H 0.996575 0.103197 0.517397 0.249 Uiso 0.360(11) 1 calc R U P A 2
C12B C 0.9179(14) 0.168(2) 0.5810(11) 0.115(11) Uiso 0.360(11) 1 d D . P A 2
H12C H 0.951864 0.124582 0.608796 0.138 Uiso 0.360(11) 1 calc R U P A 2
H12D H 0.953784 0.229047 0.579997 0.138 Uiso 0.360(11) 1 calc R U P A 2
C13B C 0.8279(13) 0.1912(17) 0.6107(10) 0.104(10) Uiso 0.360(11) 1 d D . P A 2
H13C H 0.844268 0.211256 0.651577 0.125 Uiso 0.360(11) 1 calc R U P A 2
H13D H 0.793422 0.129253 0.614326 0.125 Uiso 0.360(11) 1 calc R U P A 2
C1 C 0.4822(6) 0.2978(8) 0.7069(6) 0.101(4) Uani 1 1 d . . . . .
H1A H 0.469611 0.353448 0.681095 0.152 Uiso 1 1 calc R U . . .
H1B H 0.496602 0.241023 0.682388 0.152 Uiso 1 1 calc R U . . .
H1C H 0.426677 0.284354 0.731252 0.152 Uiso 1 1 calc R U . . .
C2 C 0.5808(8) 0.2346(6) 0.7844(5) 0.088(3) Uani 1 1 d . . . . .
H2D H 0.597357 0.178918 0.759559 0.132 Uiso 1 1 calc R U . . .
H2E H 0.632545 0.248537 0.811811 0.132 Uiso 1 1 calc R U . . .
H2F H 0.523907 0.219921 0.807093 0.132 Uiso 1 1 calc R U . . .
C3 C 0.5383(7) 0.4079(7) 0.7810(5) 0.093(3) Uani 1 1 d . . . . .
H3A H 0.509389 0.456491 0.754359 0.112 Uiso 1 1 calc R U . . .
H3B H 0.491903 0.390692 0.811985 0.112 Uiso 1 1 calc R U . . .
C4 C 0.6233(8) 0.4489(8) 0.8089(4) 0.085(3) Uani 1 1 d . . . . .
H4A H 0.605384 0.504843 0.833994 0.103 Uiso 1 1 calc R U . . .
H4B H 0.65251 0.399579 0.834905 0.103 Uiso 1 1 calc R U . . .
C5 C 0.6679(7) 0.5777(6) 0.7413(5) 0.085(3) Uani 1 1 d . . . . .
H5A H 0.714267 0.597459 0.711435 0.127 Uiso 1 1 calc R U . . .
H5B H 0.605382 0.576094 0.723145 0.127 Uiso 1 1 calc R U . . .
H5C H 0.668211 0.624174 0.774145 0.127 Uiso 1 1 calc R U . . .
C6 C 0.7877(8) 0.4878(8) 0.7923(4) 0.084(3) Uani 1 1 d . . . . .
H6D H 0.833687 0.508792 0.762586 0.127 Uiso 1 1 calc R U . . .
H6E H 0.785656 0.534934 0.824792 0.127 Uiso 1 1 calc R U . . .
H6F H 0.805997 0.42436 0.807974 0.127 Uiso 1 1 calc R U . . .
N1 N 0.5639(4) 0.3198(5) 0.7463(3) 0.0693(19) Uani 1 1 d . . . . .
N2 N 0.6920(4) 0.4806(5) 0.7639(3) 0.0637(18) Uani 1 1 d . . . . .
O1 O 0.7526(4) 0.3011(4) 0.7469(2) 0.0660(13) Uani 1 1 d . . . . .
O2 O 0.6079(4) 0.4406(4) 0.6609(3) 0.0793(16) Uani 1 1 d . . . . .
O3 O 0.6845(4) 0.2613(4) 0.6351(3) 0.0732(16) Uani 1 1 d D . . . .
O4 O 0.7967(4) 0.4063(4) 0.6459(2) 0.0644(14) Uani 1 1 d D . . . .
Os1 Os 0.68933(2) 0.36463(2) 0.69405(2) 0.05175(19) Uani 1 1 d . . . . .
O5 O 0.9017(4) 0.5785(4) 0.6633(3) 0.0807(16) Uani 1 1 d . . . . .
H51 H 0.905497 0.617475 0.631482 0.121 Uiso 1 1 d R U . . .
H52 H 0.8607 0.605104 0.689399 0.121 Uiso 1 1 d R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O3 1.461(9) . ?
C1A C2A 1.480(10) . ?
C1A C13A 1.516(10) . ?
C1A C10A 1.524(10) . ?
C2A C3A 1.463(9) . ?
C2A O4 1.477(9) . ?
C3A C4A 1.466(10) . ?
C4A C5A 1.473(10) . ?
C5A C6A 1.510(10) . ?
C6A C7A 1.512(11) . ?
C6A C11A 1.517(10) . ?
C7A C8A 1.509(11) . ?
C8A C9A 1.514(11) . ?
C9A C10A 1.505(11) . ?
C11A C12A 1.502(11) . ?
C12A C13A 1.508(11) . ?
C1B O3 1.480(9) . ?
C1B C2B 1.507(10) . ?
C1B C13B 1.517(10) . ?
C1B C10B 1.542(10) . ?
C2B O4 1.447(9) . ?
C2B C3B 1.492(10) . ?
C3B C4B 1.503(11) . ?
C4B C5B 1.502(11) . ?
C5B C6B 1.504(11) . ?
C6B C7B 1.518(11) . ?
C7B C11B 1.522(11) . ?
C7B C8B 1.524(11) . ?
C8B C9B 1.512(11) . ?
C9B C10B 1.502(11) . ?
C11B C12B 1.497(11) . ?
C12B C13B 1.481(11) . ?
C1 N1 1.495(12) . ?
C2 N1 1.477(12) . ?
C3 C4 1.478(15) . ?
C3 N1 1.491(11) . ?
C4 N2 1.476(11) . ?
C5 N2 1.476(11) . ?
C6 N2 1.510(12) . ?
N1 Os1 2.227(6) . ?
N2 Os1 2.245(6) . ?
O1 Os1 1.731(5) . ?
O2 Os1 1.733(6) . ?
O3 Os1 1.951(5) . ?
O4 Os1 1.961(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1A C2A 107.8(8) . . ?
O3 C1A C13A 104.2(10) . . ?
C2A C1A C13A 103.2(15) . . ?
O3 C1A C10A 100.9(9) . . ?
C2A C1A C10A 118.7(10) . . ?
C13A C1A C10A 120.6(11) . . ?
C3A C2A O4 106.9(9) . . ?
C3A C2A C1A 131.8(11) . . ?
O4 C2A C1A 109.1(8) . . ?
C2A C3A C4A 138.6(13) . . ?
C3A C4A C5A 135.9(16) . . ?
C4A C5A C6A 126.5(15) . . ?
C5A C6A C7A 116.9(13) . . ?
C5A C6A C11A 117.6(13) . . ?
C7A C6A C11A 118.0(13) . . ?
C8A C7A C6A 119.9(15) . . ?
C7A C8A C9A 117.9(14) . . ?
C10A C9A C8A 117.5(15) . . ?
C9A C10A C1A 122.7(14) . . ?
C12A C11A C6A 121.1(15) . . ?
C11A C12A C13A 120.3(16) . . ?
C12A C13A C1A 119.9(14) . . ?
O3 C1B C2B 105.4(8) . . ?
O3 C1B C13B 101.9(10) . . ?
C2B C1B C13B 116.7(12) . . ?
O3 C1B C10B 99.6(10) . . ?
C2B C1B C10B 114.7(12) . . ?
C13B C1B C10B 115.4(11) . . ?
O4 C2B C3B 108.4(11) . . ?
O4 C2B C1B 109.6(9) . . ?
C3B C2B C1B 126.9(13) . . ?
C2B C3B C4B 122.4(18) . . ?
C5B C4B C3B 120.6(16) . . ?
C4B C5B C6B 120.7(17) . . ?
C5B C6B C7B 119.9(17) . . ?
C6B C7B C11B 116.0(14) . . ?
C6B C7B C8B 117.7(15) . . ?
C11B C7B C8B 115.2(14) . . ?
C9B C8B C7B 117.5(15) . . ?
C10B C9B C8B 120.7(18) . . ?
C9B C10B C1B 121.6(16) . . ?
C12B C11B C7B 120.2(15) . . ?
C13B C12B C11B 126.7(18) . . ?
C12B C13B C1B 124.8(15) . . ?
C4 C3 N1 109.7(8) . . ?
N2 C4 C3 111.3(8) . . ?
C2 N1 C3 112.6(8) . . ?
C2 N1 C1 108.1(8) . . ?
C3 N1 C1 106.7(7) . . ?
C2 N1 Os1 113.4(5) . . ?
C3 N1 Os1 104.3(5) . . ?
C1 N1 Os1 111.6(6) . . ?
C4 N2 C5 110.7(7) . . ?
C4 N2 C6 109.1(7) . . ?
C5 N2 C6 107.2(7) . . ?
C4 N2 Os1 105.0(5) . . ?
C5 N2 Os1 113.8(6) . . ?
C6 N2 Os1 111.1(5) . . ?
C1A O3 Os1 114.9(5) . . ?
C1B O3 Os1 115.9(5) . . ?
C2B O4 Os1 110.6(6) . . ?
C2A O4 Os1 113.4(5) . . ?
O1 Os1 O2 162.1(3) . . ?
O1 Os1 O3 96.6(3) . . ?
O2 Os1 O3 97.2(3) . . ?
O1 Os1 O4 97.1(3) . . ?
O2 Os1 O4 96.0(3) . . ?
O3 Os1 O4 82.3(2) . . ?
O1 Os1 N1 85.1(3) . . ?
O2 Os1 N1 81.9(3) . . ?
O3 Os1 N1 97.3(2) . . ?
O4 Os1 N1 177.9(3) . . ?
O1 Os1 N2 82.6(3) . . ?
O2 Os1 N2 83.2(3) . . ?
O3 Os1 N2 178.1(2) . . ?
O4 Os1 N2 99.5(2) . . ?
N1 Os1 N2 80.9(2) . . ?


# start Validation Reply Form
_vrf_PLAT201_cu_2424SCR_103V2    
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         13 Report
RESPONSE: disorder in bicyclic rings required isotropic refinement to 
resolve atomic coordinates
;
_vrf_PLAT415_cu_2424SCR_103V2    
;
PROBLEM: Short Inter D-H..H-X       H2D      ..H52      .       1.97 Ang.  
RESPONSE: water atom H52 positional coordinates uncertain
;
