# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2083709'
loop_
_audit_author_name
_audit_author_address
'PENG Min'
;College of Chemistry and Environmental Engineering,Yangtze University
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H57 Cl2 N8 O5 Os'
_chemical_formula_weight         1003.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9670(6)
_cell_length_b                   12.1691(6)
_cell_length_c                   19.6141(10)
_cell_angle_alpha                99.995(2)
_cell_angle_beta                 100.207(2)
_cell_angle_gamma                92.367(2)
_cell_volume                     2299.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.938
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26919
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9386
_reflns_number_gt                7964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+2.8660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9386
_refine_ls_number_parameters     541
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.0266(6) 0.2354(5) 0.3692(4) 0.135(3) Uani 1 1 d . . . . .
H5A H 0.088703 0.283390 0.366229 0.162 Uiso 1 1 d R U . . .
H5B H 0.058293 0.195770 0.399129 0.202 Uiso 1 1 d R U . . .
Os1 Os 0.34923(2) 0.59153(2) 0.29753(2) 0.03959(8) Uani 1 1 d . . . . .
O1 O 0.2796(3) 0.7034(3) 0.37050(16) 0.0463(8) Uani 1 1 d . . . . .
O2 O 0.6560(3) 0.6222(3) 0.48132(16) 0.0453(8) Uani 1 1 d . . . . .
O3 O 0.2770(5) 0.7711(5) 0.6909(2) 0.0935(17) Uani 1 1 d . . . . .
O4 O 0.4676(5) 0.6989(4) 0.69039(19) 0.0730(12) Uani 1 1 d . . . . .
N1 N 0.2273(5) 0.3908(4) 0.3596(3) 0.0615(12) Uani 1 1 d . . . . .
N2 N 0.0717(5) 0.5825(5) 0.1896(3) 0.0698(14) Uani 1 1 d . . . . .
N3 N 0.4864(7) 0.7808(5) 0.2316(3) 0.0854(18) Uani 1 1 d . . . . .
N4 N 0.5302(4) 0.5982(3) 0.37316(19) 0.0384(8) Uani 1 1 d . . . . .
N5 N 0.3644(5) 0.7308(4) 0.6600(2) 0.0555(11) Uani 1 1 d . . . . .
N6 N 0.4127(4) 0.4737(4) 0.2244(2) 0.0457(10) Uani 1 1 d D . . . .
H1 H 0.448(5) 0.415(3) 0.236(3) 0.055 Uiso 1 1 d D U . . .
N7 N 0.4219(5) 0.3896(4) 0.1084(2) 0.0518(11) Uani 1 1 d . . . . .
C1 C 0.2716(5) 0.4639(4) 0.3383(2) 0.0439(11) Uani 1 1 d . . . . .
C2 C 0.1723(6) 0.5898(4) 0.2299(3) 0.0492(12) Uani 1 1 d . . . . .
C3 C 0.4342(6) 0.7164(5) 0.2554(3) 0.0540(13) Uani 1 1 d . . . . .
C4 C 0.3050(5) 0.7057(4) 0.4382(2) 0.0414(11) Uani 1 1 d . . . . .
C5 C 0.2094(5) 0.7541(4) 0.4778(3) 0.0464(12) Uani 1 1 d . . . . .
H5 H 0.131173 0.781887 0.454244 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2276(5) 0.7615(4) 0.5490(3) 0.0492(12) Uani 1 1 d . . . . .
H6 H 0.162063 0.792938 0.574023 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3435(5) 0.7222(4) 0.5842(2) 0.0419(11) Uani 1 1 d . . . . .
C8 C 0.4417(5) 0.6761(4) 0.5493(2) 0.0401(10) Uani 1 1 d . . . . .
H8 H 0.520116 0.650786 0.574379 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4237(5) 0.6671(4) 0.4761(2) 0.0384(10) Uani 1 1 d . . . . .
C10 C 0.5315(5) 0.6266(4) 0.4408(2) 0.0384(10) Uani 1 1 d . . . . .
C11 C 0.7399(5) 0.5886(4) 0.4342(3) 0.0437(11) Uani 1 1 d . . . . .
C12 C 0.8785(5) 0.5744(5) 0.4495(3) 0.0594(15) Uani 1 1 d . . . . .
H12 H 0.927896 0.584175 0.495894 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9382(6) 0.5448(5) 0.3915(3) 0.0630(15) Uani 1 1 d . . . . .
H13 H 1.032067 0.533603 0.398472 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8653(6) 0.5310(5) 0.3236(3) 0.0610(15) Uani 1 1 d . . . . .
H14 H 0.910926 0.510611 0.285778 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7269(5) 0.5462(5) 0.3093(3) 0.0530(13) Uani 1 1 d . . . . .
H15 H 0.677823 0.537584 0.262934 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6650(5) 0.5745(4) 0.3666(2) 0.0411(10) Uani 1 1 d . . . . .
C17 C 0.3908(5) 0.4696(4) 0.1579(2) 0.0464(11) Uani 1 1 d . . . . .
H17 H 0.347656 0.529918 0.141693 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5011(8) 0.2986(6) 0.1296(4) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.587705 0.329477 0.158993 0.136 Uiso 1 1 calc R U . . .
H18B H 0.517613 0.249147 0.087997 0.136 Uiso 1 1 calc R U . . .
H18C H 0.450378 0.256904 0.155888 0.136 Uiso 1 1 calc R U . . .
C19 C 0.3731(6) 0.3920(4) 0.0357(3) 0.0530(13) Uani 1 1 d . . . . .
C20 C 0.4510(8) 0.3544(5) -0.0141(3) 0.0753(19) Uani 1 1 d . . . . .
H20 H 0.537166 0.327528 -0.001261 0.090 Uiso 1 1 calc R U . . .
C21 C 0.3953(11) 0.3581(6) -0.0859(4) 0.095(3) Uani 1 1 d . . . . .
H21 H 0.445172 0.332401 -0.121220 0.114 Uiso 1 1 calc R U . . .
C22 C 0.2709(12) 0.3982(7) -0.1039(4) 0.102(3) Uani 1 1 d . . . . .
H22 H 0.236538 0.400537 -0.151450 0.122 Uiso 1 1 calc R U . . .
C23 C 0.1970(9) 0.4344(7) -0.0550(4) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.112025 0.462949 -0.068288 0.117 Uiso 1 1 calc R U . . .
C24 C 0.2457(7) 0.4300(6) 0.0157(3) 0.0729(18) Uani 1 1 d . . . . .
H24 H 0.191900 0.452805 0.049656 0.088 Uiso 1 1 calc R U . . .
N8 N -0.0124(7) -0.0727(4) 0.2351(3) 0.0828(17) Uani 1 1 d . . . . .
C25 C -0.0681(9) -0.1405(5) 0.2834(4) 0.086(2) Uani 1 1 d . . . . .
H25A H -0.148693 -0.187411 0.256151 0.103 Uiso 1 1 calc R U . . .
H25B H 0.000988 -0.190691 0.298559 0.103 Uiso 1 1 calc R U . . .
C26 C -0.1072(9) -0.0745(6) 0.3475(4) 0.095(2) Uani 1 1 d . . . . .
H26A H -0.169418 -0.018554 0.333728 0.114 Uiso 1 1 calc R U . . .
H26B H -0.025330 -0.034980 0.378724 0.114 Uiso 1 1 calc R U . . .
C27 C -0.1754(8) -0.1494(6) 0.3859(4) 0.085(2) Uani 1 1 d . . . . .
H27A H -0.265142 -0.177413 0.357448 0.102 Uiso 1 1 calc R U . . .
H27B H -0.121040 -0.213988 0.390166 0.102 Uiso 1 1 calc R U . . .
C28 C -0.1945(12) -0.0971(8) 0.4569(6) 0.134(4) Uani 1 1 d . . . . .
H28A H -0.276036 -0.056073 0.453026 0.201 Uiso 1 1 calc R U . . .
H28B H -0.115695 -0.046111 0.479818 0.201 Uiso 1 1 calc R U . . .
H28C H -0.204176 -0.154711 0.484597 0.201 Uiso 1 1 calc R U . . .
C29 C 0.1082(8) 0.0058(6) 0.2741(4) 0.083(2) Uani 1 1 d . . . . .
H29A H 0.075492 0.061919 0.308272 0.100 Uiso 1 1 calc R U . . .
H29B H 0.141253 0.045283 0.240072 0.100 Uiso 1 1 calc R U . . .
C30 C 0.2302(9) -0.0444(7) 0.3134(6) 0.112(3) Uani 1 1 d . . . . .
H30A H 0.199052 -0.085129 0.347309 0.135 Uiso 1 1 calc R U . . .
H30B H 0.267445 -0.098100 0.279606 0.135 Uiso 1 1 calc R U . . .
C31 C 0.3412(10) 0.0432(8) 0.3517(7) 0.141(5) Uani 1 1 d . . . . .
H31A H 0.378213 0.078460 0.317021 0.169 Uiso 1 1 calc R U . . .
H31B H 0.301001 0.101233 0.381360 0.169 Uiso 1 1 calc R U . . .
C32 C 0.4530(12) 0.0009(10) 0.3957(8) 0.174(6) Uani 1 1 d . . . . .
H32A H 0.490748 -0.059145 0.367405 0.261 Uiso 1 1 calc R U . . .
H32B H 0.419254 -0.027092 0.433381 0.261 Uiso 1 1 calc R U . . .
H32C H 0.523542 0.060860 0.415767 0.261 Uiso 1 1 calc R U . . .
C33 C -0.1208(8) 0.0005(6) 0.2055(4) 0.088(2) Uani 1 1 d . . . . .
H33A H -0.082123 0.042496 0.174345 0.106 Uiso 1 1 calc R U . . .
H33B H -0.140714 0.054944 0.244814 0.106 Uiso 1 1 calc R U . . .
C34 C -0.2556(10) -0.0611(7) 0.1646(6) 0.123(3) Uani 1 1 d . . . . .
H34A H -0.238330 -0.115632 0.124700 0.147 Uiso 1 1 calc R U . . .
H34B H -0.297941 -0.101663 0.195360 0.147 Uiso 1 1 calc R U . . .
C35 C -0.3514(12) 0.0224(9) 0.1381(7) 0.151(4) Uani 1 1 d . U . . .
H35A H -0.358833 0.081506 0.177788 0.182 Uiso 1 1 calc R U . . .
H35B H -0.311650 0.057216 0.104051 0.182 Uiso 1 1 calc R U . . .
C36 C -0.4911(16) -0.0281(13) 0.1040(9) 0.235(8) Uani 1 1 d . U . . .
H36A H -0.484113 -0.097440 0.072276 0.353 Uiso 1 1 calc R U . . .
H36B H -0.538899 0.023518 0.077546 0.353 Uiso 1 1 calc R U . . .
H36C H -0.541110 -0.043302 0.139868 0.353 Uiso 1 1 calc R U . . .
C37 C 0.0297(11) -0.1555(7) 0.1761(5) 0.110(3) Uani 0.5 1 d . . P A 1
H37A H 0.098795 -0.200644 0.197430 0.132 Uiso 0.5 1 calc R U P A 1
H37B H -0.050167 -0.206237 0.152384 0.132 Uiso 0.5 1 calc R U P A 1
C38 C 0.0859(14) -0.1051(9) 0.1214(6) 0.146(5) Uani 0.5 1 d . . P A 1
H38A H 0.160111 -0.047684 0.143377 0.175 Uiso 0.5 1 calc R U P A 1
H38B H 0.014348 -0.071687 0.092321 0.175 Uiso 0.5 1 calc R U P A 1
C39 C 0.141(4) -0.210(3) 0.0754(13) 0.146(12) Uani 0.5 1 d D . P A 1
H39A H 0.213912 -0.241297 0.105068 0.175 Uiso 0.5 1 calc R U P A 1
H39B H 0.067184 -0.267868 0.055855 0.175 Uiso 0.5 1 calc R U P A 1
C40 C 0.197(3) -0.168(3) 0.0161(14) 0.202(15) Uani 0.5 1 d D . P A 1
H40A H 0.134989 -0.195359 -0.028238 0.302 Uiso 0.5 1 calc R U P A 1
H40B H 0.286123 -0.196429 0.013561 0.302 Uiso 0.5 1 calc R U P A 1
H40C H 0.205599 -0.087263 0.025249 0.302 Uiso 0.5 1 calc R U P A 1
C37A C 0.0297(11) -0.1555(7) 0.1761(5) 0.110(3) Uani 0.5 1 d . . P A 2
H37C H 0.098795 -0.200644 0.197430 0.132 Uiso 0.5 1 calc R U P A 2
H37D H -0.050167 -0.206237 0.152384 0.132 Uiso 0.5 1 calc R U P A 2
C38A C 0.0859(14) -0.1051(9) 0.1214(6) 0.146(5) Uani 0.5 1 d . . P A 2
H38C H 0.182226 -0.080451 0.140364 0.175 Uiso 0.5 1 calc R U P A 2
H38D H 0.037656 -0.038154 0.114621 0.175 Uiso 0.5 1 calc R U P A 2
C39A C 0.077(3) -0.180(2) 0.0480(16) 0.149(11) Uani 0.5 1 d D . P A 2
H39C H -0.013928 -0.218881 0.031847 0.179 Uiso 0.5 1 calc R U P A 2
H39D H 0.094609 -0.134452 0.013555 0.179 Uiso 0.5 1 calc R U P A 2
C40A C 0.183(3) -0.263(3) 0.055(2) 0.173(13) Uani 0.5 1 d D . P A 2
H40D H 0.191496 -0.301660 0.008467 0.260 Uiso 0.5 1 calc R U P A 2
H40E H 0.154938 -0.317472 0.081706 0.260 Uiso 0.5 1 calc R U P A 2
H40F H 0.269698 -0.225035 0.079191 0.260 Uiso 0.5 1 calc R U P A 2
Cl1 Cl -0.1430(4) 0.7883(3) 0.8655(3) 0.1863(15) Uani 1 1 d . . . . .
Cl2 Cl 0.1059(5) 0.7097(3) 0.8293(3) 0.215(2) Uani 1 1 d . . . . .
C41 C -0.0637(12) 0.6925(10) 0.8142(7) 0.163(5) Uani 1 1 d . . . . .
H41A H -0.090118 0.617585 0.821478 0.196 Uiso 1 1 calc R U . . .
H41B H -0.097974 0.695707 0.764614 0.196 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
O5 H5A 0.8500 . ?
O5 H5B 0.8499 . ?
Os1 C2 2.007(5) . ?
Os1 O1 2.034(3) . ?
Os1 N6 2.048(4) . ?
Os1 C1 2.050(6) . ?
Os1 C3 2.070(6) . ?
Os1 N4 2.112(4) . ?
O1 C4 1.302(5) . ?
O2 C10 1.358(5) . ?
O2 C11 1.376(6) . ?
O3 N5 1.220(6) . ?
O4 N5 1.208(6) . ?
N1 C1 1.150(7) . ?
N2 C2 1.151(7) . ?
N3 C3 1.133(7) . ?
N4 C10 1.310(6) . ?
N4 C16 1.408(6) . ?
N5 C7 1.449(6) . ?
N6 C17 1.276(6) . ?
N6 H1 0.856(19) . ?
N7 C17 1.338(6) . ?
N7 C19 1.427(6) . ?
N7 C18 1.462(7) . ?
C4 C5 1.417(7) . ?
C4 C9 1.425(6) . ?
C5 C6 1.363(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.384(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.375(7) . ?
C8 C9 1.399(6) . ?
C8 H8 0.9400 . ?
C9 C10 1.437(6) . ?
C11 C16 1.380(7) . ?
C11 C12 1.385(7) . ?
C12 C13 1.376(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.379(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.374(7) . ?
C15 H15 0.9400 . ?
C17 H17 0.9400 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.383(8) . ?
C19 C24 1.384(8) . ?
C20 C21 1.428(10) . ?
C20 H20 0.9400 . ?
C21 C22 1.362(12) . ?
C21 H21 0.9400 . ?
C22 C23 1.336(12) . ?
C22 H22 0.9400 . ?
C23 C24 1.397(9) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
N8 C29 1.505(9) . ?
N8 C25 1.520(9) . ?
N8 C37A 1.527(10) . ?
N8 C37 1.527(10) . ?
N8 C33 1.527(9) . ?
C25 C26 1.492(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.492(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.475(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.529(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.502(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.453(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.528(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.518(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.489(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.501(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.60(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.523(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C37A C38A 1.501(13) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C38A C39A 1.55(3) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C39A C40A 1.492(18) . ?
C39A H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C40A H40D 0.9700 . ?
C40A H40E 0.9700 . ?
C40A H40F 0.9700 . ?
Cl1 C41 1.717(11) . ?
Cl2 C41 1.662(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H5A O5 H5B 109.5 . . ?
C2 Os1 O1 90.03(17) . . ?
C2 Os1 N6 88.88(18) . . ?
O1 Os1 N6 177.43(16) . . ?
C2 Os1 C1 90.9(2) . . ?
O1 Os1 C1 89.18(17) . . ?
N6 Os1 C1 88.51(19) . . ?
C2 Os1 C3 90.4(2) . . ?
O1 Os1 C3 92.76(18) . . ?
N6 Os1 C3 89.57(19) . . ?
C1 Os1 C3 177.6(2) . . ?
C2 Os1 N4 176.81(17) . . ?
O1 Os1 N4 86.84(13) . . ?
N6 Os1 N4 94.22(15) . . ?
C1 Os1 N4 88.42(16) . . ?
C3 Os1 N4 90.36(19) . . ?
C4 O1 Os1 125.2(3) . . ?
C10 O2 C11 104.9(3) . . ?
C10 N4 C16 106.2(4) . . ?
C10 N4 Os1 121.8(3) . . ?
C16 N4 Os1 132.0(3) . . ?
O4 N5 O3 122.4(5) . . ?
O4 N5 C7 119.2(4) . . ?
O3 N5 C7 118.4(5) . . ?
C17 N6 Os1 126.3(3) . . ?
C17 N6 H1 113(4) . . ?
Os1 N6 H1 121(4) . . ?
C17 N7 C19 119.6(4) . . ?
C17 N7 C18 119.4(4) . . ?
C19 N7 C18 121.0(5) . . ?
N1 C1 Os1 178.4(5) . . ?
N2 C2 Os1 176.1(5) . . ?
N3 C3 Os1 176.0(6) . . ?
O1 C4 C5 117.5(4) . . ?
O1 C4 C9 125.3(4) . . ?
C5 C4 C9 117.2(4) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.8(4) . . ?
C8 C7 N5 118.4(4) . . ?
C6 C7 N5 119.8(4) . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C4 120.3(4) . . ?
C8 C9 C10 118.9(4) . . ?
C4 C9 C10 120.6(4) . . ?
N4 C10 O2 113.4(4) . . ?
N4 C10 C9 129.1(4) . . ?
O2 C10 C9 117.4(4) . . ?
O2 C11 C16 109.0(4) . . ?
O2 C11 C12 127.2(5) . . ?
C16 C11 C12 123.8(5) . . ?
C13 C12 C11 114.8(5) . . ?
C13 C12 H12 122.6 . . ?
C11 C12 H12 122.6 . . ?
C12 C13 C14 122.3(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 116.5(5) . . ?
C16 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 N4 132.9(4) . . ?
C11 C16 N4 106.5(4) . . ?
N6 C17 N7 127.8(5) . . ?
N6 C17 H17 116.1 . . ?
N7 C17 H17 116.1 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.5(6) . . ?
C20 C19 N7 120.3(6) . . ?
C24 C19 N7 119.2(5) . . ?
C19 C20 C21 117.4(7) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 121.0(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.0(7) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C29 N8 C25 111.6(6) . . ?
C29 N8 C37A 110.2(6) . . ?
C25 N8 C37A 107.3(5) . . ?
C29 N8 C37 110.2(6) . . ?
C25 N8 C37 107.3(5) . . ?
C29 N8 C33 106.3(5) . . ?
C25 N8 C33 110.3(6) . . ?
C37A N8 C33 111.2(6) . . ?
C37 N8 C33 111.2(6) . . ?
C26 C25 N8 115.8(6) . . ?
C26 C25 H25A 108.3 . . ?
N8 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N8 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 110.6(6) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 115.2(7) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 C30 117.9(6) . . ?
N8 C29 H29A 107.8 . . ?
C30 C29 H29A 107.8 . . ?
N8 C29 H29B 107.8 . . ?
C30 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C31 C30 C29 112.3(7) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 114.3(8) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C34 116.0(6) . . ?
N8 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
N8 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 109.7(8) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 113.7(10) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N8 115.9(7) . . ?
C38 C37 H37A 108.3 . . ?
N8 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
N8 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C39 103.6(11) . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C39 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 C38 108(2) . . ?
C40 C39 H39A 110.1 . . ?
C38 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38A C37A N8 115.9(7) . . ?
C38A C37A H37C 108.3 . . ?
N8 C37A H37C 108.3 . . ?
C38A C37A H37D 108.3 . . ?
N8 C37A H37D 108.3 . . ?
H37C C37A H37D 107.4 . . ?
C37A C38A C39A 117.3(14) . . ?
C37A C38A H38C 108.0 . . ?
C39A C38A H38C 108.0 . . ?
C37A C38A H38D 108.0 . . ?
C39A C38A H38D 108.0 . . ?
H38C C38A H38D 107.2 . . ?
C40A C39A C38A 108(3) . . ?
C40A C39A H39C 110.1 . . ?
C38A C39A H39C 110.1 . . ?
C40A C39A H39D 110.1 . . ?
C38A C39A H39D 110.1 . . ?
H39C C39A H39D 108.4 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Cl2 C41 Cl1 115.5(6) . . ?
Cl2 C41 H41A 108.4 . . ?
Cl1 C41 H41A 108.4 . . ?
Cl2 C41 H41B 108.4 . . ?
Cl1 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?

_refine_diff_density_max         1.674
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.097

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

data_mo_MAN0053_0m
_database_code_depnum_ccdc_archive 'CCDC 2083711'
loop_
_audit_author_name
_audit_author_address
'PENG Min'
;College of Chemistry and Environmental Engineering,Yangtze University
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H36 N7 O4 Os P'
_chemical_formula_weight         959.98

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.541(4)
_cell_length_b                   16.410(9)
_cell_length_c                   17.308(10)
_cell_angle_alpha                108.857(10)
_cell_angle_beta                 93.523(10)
_cell_angle_gamma                91.599(9)
_cell_volume                     2020.3(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3746
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.65

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.249
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81667
_exptl_absorpt_correction_T_max  0.91122
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12353
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             6801
_reflns_number_gt                5822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6801
_refine_ls_number_parameters     526
_refine_ls_number_restraints     1074
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.68604(4) 0.87990(2) 0.71192(2) 0.02357(17) Uani 1 1 d . U . . .
P1 P 0.0216(3) 0.34313(16) 0.73157(16) 0.0273(5) Uani 1 1 d . U . . .
N1 N 0.6214(11) 0.8781(5) 0.8273(5) 0.0294(16) Uani 1 1 d . U . . .
N2 N 0.8656(15) 1.0690(6) 0.8135(7) 0.057(3) Uani 1 1 d . U . . .
N3 N 0.7963(12) 0.8809(6) 0.5387(5) 0.035(2) Uani 1 1 d . U . . .
N4 N 0.5639(15) 0.6797(7) 0.6633(7) 0.052(3) Uani 1 1 d . U . . .
N5 N 0.4647(11) 0.9058(6) 0.6767(5) 0.0344(19) Uani 1 1 d . U . . .
N6 N 1.1602(13) 0.6566(7) 0.9419(7) 0.047(2) Uani 1 1 d . U . . .
N7 N 0.833(2) 0.4110(12) 0.5308(10) 0.096(5) Uani 1 1 d . U . . .
O1 O 0.9309(9) 0.8394(4) 0.7362(4) 0.0301(14) Uani 1 1 d . U . . .
O2 O 1.2843(11) 0.6094(7) 0.9228(7) 0.065(3) Uani 1 1 d . U . . .
O3 O 1.0876(13) 0.6636(7) 1.0043(6) 0.064(3) Uani 1 1 d . U . . .
O4 O 0.6329(9) 0.8343(4) 0.9400(4) 0.0295(14) Uani 1 1 d . U . . .
C1 C 0.4735(13) 0.9101(6) 0.8704(6) 0.0304(19) Uani 1 1 d . U . . .
C2 C 0.3390(13) 0.9597(7) 0.8616(7) 0.036(2) Uani 1 1 d . U . . .
H2 H 0.3347 0.9817 0.8183 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2088(14) 0.9780(8) 0.9156(7) 0.039(2) Uani 1 1 d . U . . .
H3 H 0.1148 1.0107 0.9078 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2169(14) 0.9478(8) 0.9820(7) 0.043(2) Uani 1 1 d . U . . .
H4 H 0.1261 0.9604 1.0174 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3568(13) 0.8988(7) 0.9981(7) 0.033(2) Uani 1 1 d . U . . .
H5 H 0.3651 0.8805 1.0437 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4802(13) 0.8807(6) 0.9398(6) 0.0274(19) Uani 1 1 d . U . . .
C7 C 0.7113(12) 0.8354(6) 0.8696(6) 0.0255(18) Uani 1 1 d . U . . .
C8 C 0.8786(12) 0.7904(6) 0.8536(6) 0.0254(18) Uani 1 1 d . U . . .
C9 C 0.9414(13) 0.7459(6) 0.9050(6) 0.0298(19) Uani 1 1 d . U . . .
H9 H 0.8797 0.7437 0.9492 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0954(14) 0.7059(7) 0.8881(7) 0.036(2) Uani 1 1 d . U . . .
C11 C 1.1963(14) 0.7107(7) 0.8262(7) 0.038(2) Uani 1 1 d . U . . .
H11 H 1.3026 0.6828 0.8178 0.046 Uiso 1 1 calc R U . . .
C12 C 1.1411(13) 0.7553(7) 0.7789(6) 0.030(2) Uani 1 1 d . U . . .
H12 H 1.2110 0.7597 0.7378 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9777(13) 0.7965(7) 0.7893(6) 0.032(2) Uani 1 1 d . U . . .
C14 C 0.7973(14) 1.0044(7) 0.7699(7) 0.035(2) Uani 1 1 d . U . . .
C15 C 0.7594(13) 0.8786(6) 0.6002(7) 0.031(2) Uani 1 1 d . U . . .
C16 C 0.6080(13) 0.7505(6) 0.6769(6) 0.028(2) Uani 1 1 d . U . . .
C17 C 0.3225(13) 0.9076(8) 0.6440(7) 0.037(2) Uani 1 1 d . U . . .
C18 C 0.2286(16) 0.8258(9) 0.5832(9) 0.053(3) Uani 1 1 d . U . . .
H18A H 0.3109 0.7806 0.5693 0.079 Uiso 1 1 calc R U . . .
H18B H 0.1861 0.8374 0.5345 0.079 Uiso 1 1 calc R U . . .
H18C H 0.1301 0.8081 0.6076 0.079 Uiso 1 1 calc R U . . .
C19 C 0.227(2) 0.9905(10) 0.6536(10) 0.064(4) Uani 1 1 d . U . . .
H19A H 0.2757 1.0347 0.7022 0.096 Uiso 1 1 calc R U . . .
H19B H 0.1025 0.9806 0.6577 0.096 Uiso 1 1 calc R U . . .
H19C H 0.2428 1.0086 0.6068 0.096 Uiso 1 1 calc R U . . .
C20 C 0.1591(15) 0.3779(7) 0.6678(7) 0.038(2) Uani 1 1 d . U . . .
C21 C 0.2213(15) 0.4628(7) 0.6882(7) 0.041(2) Uani 1 1 d . U . . .
H21 H 0.1863 0.5041 0.7349 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3385(16) 0.4862(8) 0.6375(8) 0.047(3) Uani 1 1 d . U . . .
H22 H 0.3814 0.5432 0.6516 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3899(18) 0.4271(9) 0.5686(9) 0.057(3) Uani 1 1 d . U . . .
H23 H 0.4641 0.4444 0.5352 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3309(17) 0.3387(9) 0.5469(9) 0.054(3) Uani 1 1 d . U . . .
H24 H 0.3732 0.2973 0.5022 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2104(16) 0.3162(8) 0.5936(7) 0.043(2) Uani 1 1 d . U . . .
H25 H 0.1609 0.2602 0.5769 0.051 Uiso 1 1 calc R U . . .
C26 C -0.1064(13) 0.4319(6) 0.7863(6) 0.0310(19) Uani 1 1 d . U . . .
C27 C -0.1889(15) 0.4799(7) 0.7483(8) 0.044(2) Uani 1 1 d . U . . .
H27 H -0.1757 0.4672 0.6926 0.052 Uiso 1 1 calc R U . . .
C28 C -0.2969(16) 0.5500(8) 0.7867(9) 0.054(3) Uani 1 1 d . U . . .
H28 H -0.3533 0.5828 0.7586 0.065 Uiso 1 1 calc R U . . .
C29 C -0.3101(16) 0.5648(8) 0.8723(9) 0.051(3) Uani 1 1 d . U . . .
H29 H -0.3781 0.6092 0.9015 0.061 Uiso 1 1 calc R U . . .
C30 C -0.2236(16) 0.5145(8) 0.9132(9) 0.054(3) Uani 1 1 d . U . . .
H30 H -0.2373 0.5246 0.9685 0.065 Uiso 1 1 calc R U . . .
C31 C -0.1195(15) 0.4509(7) 0.8720(8) 0.043(2) Uani 1 1 d . U . . .
H31 H -0.0567 0.4197 0.8999 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1668(13) 0.3119(6) 0.8017(6) 0.0286(18) Uani 1 1 d . U . . .
C33 C 0.1204(15) 0.2435(7) 0.8279(7) 0.038(2) Uani 1 1 d . U . . .
H33 H 0.0121 0.2131 0.8083 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2344(16) 0.2185(8) 0.8840(7) 0.042(2) Uani 1 1 d . U . . .
H34 H 0.2044 0.1721 0.9013 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3918(17) 0.2670(8) 0.9112(8) 0.048(3) Uani 1 1 d . U . . .
H35 H 0.4695 0.2507 0.9468 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4416(17) 0.3353(9) 0.8905(8) 0.052(3) Uani 1 1 d . U . . .
H36 H 0.5474 0.3667 0.9133 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3275(15) 0.3599(8) 0.8317(7) 0.043(2) Uani 1 1 d . U . . .
H37 H 0.3602 0.4060 0.8146 0.052 Uiso 1 1 calc R U . . .
C38 C -0.1275(13) 0.2515(6) 0.6755(6) 0.0301(19) Uani 1 1 d . U . . .
C39 C -0.0569(14) 0.1708(7) 0.6402(7) 0.035(2) Uani 1 1 d . U . . .
H39 H 0.0655 0.1651 0.6433 0.042 Uiso 1 1 calc R U . . .
C40 C -0.1705(15) 0.0996(7) 0.6005(7) 0.039(2) Uani 1 1 d . U . . .
H40 H -0.1251 0.0454 0.5792 0.047 Uiso 1 1 calc R U . . .
C41 C -0.3530(17) 0.1097(8) 0.5927(9) 0.055(3) Uani 1 1 d . U . . .
H41 H -0.4288 0.0630 0.5628 0.065 Uiso 1 1 calc R U . . .
C42 C -0.4187(18) 0.1862(9) 0.6282(10) 0.062(3) Uani 1 1 d . U . . .
H42 H -0.5413 0.1914 0.6261 0.074 Uiso 1 1 calc R U . . .
C43 C -0.3059(16) 0.2594(8) 0.6688(8) 0.050(3) Uani 1 1 d . U . . .
H43 H -0.3535 0.3130 0.6910 0.061 Uiso 1 1 calc R U . . .
C44 C 1.030(3) 0.3759(14) 0.4107(12) 0.094(5) Uani 1 1 d . U . . .
H44A H 0.9825 0.4014 0.3716 0.141 Uiso 1 1 calc R U . . .
H44B H 1.0299 0.3145 0.3853 0.141 Uiso 1 1 calc R U . . .
H44C H 1.1489 0.3986 0.4294 0.141 Uiso 1 1 calc R U . . .
C45 C 0.922(3) 0.3953(12) 0.4784(11) 0.081(5) Uani 1 1 d . 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 N5 1.849(9) . ?
Os1 C15 2.038(11) . ?
Os1 O1 2.045(7) . ?
Os1 C16 2.068(10) . ?
Os1 C14 2.087(11) . ?
Os1 N1 2.094(9) . ?
P1 C20 1.770(11) . ?
P1 C32 1.791(10) . ?
P1 C26 1.803(11) . ?
P1 C38 1.815(10) . ?
N1 C7 1.336(13) . ?
N1 C1 1.399(13) . ?
N2 C14 1.168(14) . ?
N3 C15 1.128(14) . ?
N4 C16 1.143(14) . ?
N5 C17 1.187(13) . ?
N6 O3 1.214(14) . ?
N6 O2 1.225(13) . ?
N6 C10 1.488(14) . ?
N7 C45 1.13(2) . ?
O1 C13 1.363(13) . ?
O4 C7 1.391(11) . ?
O4 C6 1.398(11) . ?
C1 C2 1.350(15) . ?
C1 C6 1.432(14) . ?
C2 C3 1.369(15) . ?
C3 C4 1.390(16) . ?
C4 C5 1.411(16) . ?
C5 C6 1.382(14) . ?
C7 C8 1.475(13) . ?
C8 C9 1.391(13) . ?
C8 C13 1.407(13) . ?
C9 C10 1.351(14) . ?
C10 C11 1.372(16) . ?
C11 C12 1.321(15) . ?
C12 C13 1.415(14) . ?
C17 C19 1.524(18) . ?
C17 C18 1.534(18) . ?
C20 C21 1.383(15) . ?
C20 C25 1.437(16) . ?
C21 C22 1.411(16) . ?
C22 C23 1.359(19) . ?
C23 C24 1.426(19) . ?
C24 C25 1.370(17) . ?
C26 C27 1.323(15) . ?
C26 C31 1.425(16) . ?
C27 C28 1.432(17) . ?
C28 C29 1.43(2) . ?
C29 C30 1.400(19) . ?
C30 C31 1.359(17) . ?
C32 C33 1.384(14) . ?
C32 C37 1.402(15) . ?
C33 C34 1.423(14) . ?
C34 C35 1.378(17) . ?
C35 C36 1.334(18) . ?
C36 C37 1.454(17) . ?
C38 C43 1.357(16) . ?
C38 C39 1.402(15) . ?
C39 C40 1.387(15) . ?
C40 C41 1.395(17) . ?
C41 C42 1.331(19) . ?
C42 C43 1.409(17) . ?
C44 C45 1.42(3) . ?

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
N5 Os1 C15 85.1(4) . . ?
N5 Os1 O1 172.5(3) . . ?
C15 Os1 O1 89.6(3) . . ?
N5 Os1 C16 90.9(4) . . ?
C15 Os1 C16 96.2(4) . . ?
O1 Os1 C16 84.4(3) . . ?
N5 Os1 C14 99.8(4) . . ?
C15 Os1 C14 92.7(4) . . ?
O1 Os1 C14 85.6(3) . . ?
C16 Os1 C14 166.6(4) . . ?
N5 Os1 N1 97.5(4) . . ?
C15 Os1 N1 177.3(3) . . ?
O1 Os1 N1 87.7(3) . . ?
C16 Os1 N1 83.0(4) . . ?
C14 Os1 N1 87.6(4) . . ?
C20 P1 C32 106.7(5) . . ?
C20 P1 C26 108.7(5) . . ?
C32 P1 C26 110.3(5) . . ?
C20 P1 C38 113.2(5) . . ?
C32 P1 C38 108.5(4) . . ?
C26 P1 C38 109.5(5) . . ?
C7 N1 C1 106.9(8) . . ?
C7 N1 Os1 123.4(7) . . ?
C1 N1 Os1 129.2(7) . . ?
C17 N5 Os1 167.9(9) . . ?
O3 N6 O2 120.9(11) . . ?
O3 N6 C10 119.1(10) . . ?
O2 N6 C10 120.0(10) . . ?
C13 O1 Os1 128.4(6) . . ?
C7 O4 C6 103.7(7) . . ?
C2 C1 N1 135.6(10) . . ?
C2 C1 C6 118.0(9) . . ?
N1 C1 C6 106.4(9) . . ?
C1 C2 C3 120.8(11) . . ?
C2 C3 C4 120.1(11) . . ?
C3 C4 C5 123.0(10) . . ?
C6 C5 C4 113.7(10) . . ?
C5 C6 O4 126.5(9) . . ?
C5 C6 C1 124.3(9) . . ?
O4 C6 C1 109.2(8) . . ?
N1 C7 O4 113.8(8) . . ?
N1 C7 C8 130.3(8) . . ?
O4 C7 C8 115.9(8) . . ?
C9 C8 C13 120.5(9) . . ?
C9 C8 C7 119.6(9) . . ?
C13 C8 C7 119.8(9) . . ?
C10 C9 C8 117.5(10) . . ?
C9 C10 C11 123.6(10) . . ?
C9 C10 N6 117.4(10) . . ?
C11 C10 N6 119.0(10) . . ?
C12 C11 C10 119.4(10) . . ?
C11 C12 C13 121.3(10) . . ?
O1 C13 C8 125.6(9) . . ?
O1 C13 C12 116.9(8) . . ?
C8 C13 C12 117.5(10) . . ?
N2 C14 Os1 168.4(11) . . ?
N3 C15 Os1 177.1(9) . . ?
N4 C16 Os1 175.1(10) . . ?
N5 C17 C19 123.3(12) . . ?
N5 C17 C18 121.3(11) . . ?
C19 C17 C18 115.3(10) . . ?
C21 C20 C25 118.9(10) . . ?
C21 C20 P1 121.7(9) . . ?
C25 C20 P1 119.4(8) . . ?
C20 C21 C22 119.4(12) . . ?
C23 C22 C21 121.2(11) . . ?
C22 C23 C24 120.6(11) . . ?
C25 C24 C23 118.4(13) . . ?
C24 C25 C20 121.1(11) . . ?
C27 C26 C31 119.2(11) . . ?
C27 C26 P1 121.3(9) . . ?
C31 C26 P1 119.5(8) . . ?
C26 C27 C28 124.8(13) . . ?
C29 C28 C27 113.9(12) . . ?
C30 C29 C28 122.0(12) . . ?
C31 C30 C29 119.9(13) . . ?
C30 C31 C26 120.2(12) . . ?
C33 C32 C37 120.2(9) . . ?
C33 C32 P1 121.2(8) . . ?
C37 C32 P1 118.6(8) . . ?
C32 C33 C34 121.6(10) . . ?
C35 C34 C33 116.1(10) . . ?
C36 C35 C34 125.2(11) . . ?
C35 C36 C37 118.8(11) . . ?
C32 C37 C36 117.9(10) . . ?
C43 C38 C39 119.6(10) . . ?
C43 C38 P1 121.1(8) . . ?
C39 C38 P1 119.3(8) . . ?
C40 C39 C38 119.7(10) . . ?
C39 C40 C41 119.7(10) . . ?
C42 C41 C40 120.0(11) . . ?
C41 C42 C43 121.2(13) . . ?
C38 C43 C42 119.8(12) . . ?
N7 C45 C44 178(2) . . ?

_refine_diff_density_max         1.765
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.343

####################################################################### 
# 
# 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_1627_sq
_database_code_depnum_ccdc_archive 'CCDC 2083710'
loop_
_audit_author_name
_audit_author_address
'PENG Min'
;College of Chemistry and Environmental Engineering,Yangtze University
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 N6 O4 Os P'
_chemical_formula_weight         903.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   31.9083(16)
_cell_length_b                   7.4874(3)
_cell_length_c                   32.0080(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.356(3)
_cell_angle_gamma                90
_cell_volume                     7624.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11305
_cell_measurement_theta_min      2.7890
_cell_measurement_theta_max      28.4910

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             3576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.437
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            29627
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.553
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6712
_reflns_number_gt                6181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+134.2809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6712
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_restrained_S_all      0.731
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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 0.60794(2) 0.63598(2) 0.07387(2) 0.02971(8) Uani 1 1 d . . . . .
P1 P 0.59143(4) 0.01102(15) 0.35006(4) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.66731(12) 0.5648(5) 0.10260(12) 0.0252(9) Uani 1 1 d . . . . .
N2 N 0.6557(3) 0.7496(7) -0.00649(16) 0.075(2) Uani 1 1 d . . . . .
N3 N 0.51589(16) 0.7543(6) 0.04148(15) 0.0421(11) Uani 1 1 d . . . . .
N4 N 0.57737(14) 0.5116(6) 0.16249(14) 0.0381(11) Uani 1 1 d . . . . .
N5 N 0.59532(14) 0.3971(5) 0.04661(14) 0.0315(10) Uani 1 1 d . . . . .
N6 N 0.70250(13) 1.0979(6) 0.24645(14) 0.0318(10) Uani 1 1 d . . . . .
O1 O 0.61728(12) 0.8816(4) 0.09792(11) 0.0333(8) Uani 1 1 d . . . . .
O2 O 0.68574(12) 1.2173(5) 0.26661(12) 0.0395(9) Uani 1 1 d . . . . .
O3 O 0.73576(12) 1.0265(5) 0.25892(12) 0.0415(9) Uani 1 1 d . . . . .
O4 O 0.71788(11) 0.5681(4) 0.15503(11) 0.0316(8) Uani 1 1 d . . . . .
C1 C 0.69230(16) 0.4115(7) 0.09910(15) 0.0289(11) Uani 1 1 d . . . . .
C2 C 0.68994(16) 0.2717(7) 0.07059(16) 0.0314(11) Uani 1 1 d . . . . .
H7 H 0.6704 0.2707 0.0475 0.038 Uiso 1 1 calc R U . . .
C3 C 0.71838(18) 0.1333(7) 0.07841(18) 0.0364(13) Uani 1 1 d . . . . .
H8 H 0.7177 0.0361 0.0603 0.044 Uiso 1 1 calc R U . . .
C4 C 0.74774(17) 0.1367(7) 0.11257(18) 0.0366(13) Uani 1 1 d . . . . .
H9 H 0.7659 0.0400 0.1169 0.044 Uiso 1 1 calc R U . . .
C5 C 0.75129(16) 0.2772(7) 0.14052(17) 0.0342(12) Uani 1 1 d . . . . .
H10 H 0.7713 0.2801 0.1632 0.041 Uiso 1 1 calc R U . . .
C6 C 0.72269(16) 0.4129(7) 0.13201(16) 0.0309(11) Uani 1 1 d . . . . .
C7 C 0.68395(16) 0.6510(6) 0.13561(16) 0.0289(11) Uani 1 1 d . . . . .
C8 C 0.67119(15) 0.8194(6) 0.15321(15) 0.0266(10) Uani 1 1 d . . . . .
C9 C 0.69244(15) 0.8811(6) 0.19028(15) 0.0272(10) Uani 1 1 d . . . . .
H18 H 0.7143 0.8146 0.2034 0.033 Uiso 1 1 calc R U . . .
C10 C 0.68084(15) 1.0401(6) 0.20706(15) 0.0267(10) Uani 1 1 d . . . . .
C11 C 0.64914(16) 1.1467(6) 0.18823(16) 0.0306(11) Uani 1 1 d . . . . .
H16 H 0.6420 1.2544 0.2003 0.037 Uiso 1 1 calc R U . . .
C12 C 0.62877(17) 1.0895(7) 0.15162(16) 0.0329(11) Uani 1 1 d . . . . .
H15 H 0.6078 1.1606 0.1386 0.040 Uiso 1 1 calc R U . . .
C13 C 0.63877(16) 0.9249(6) 0.13301(15) 0.0295(11) Uani 1 1 d . . . . .
C14 C 0.6366(2) 0.7129(7) 0.02065(16) 0.0439(15) Uani 1 1 d . . . . .
C15 C 0.54978(18) 0.7125(6) 0.05196(16) 0.0322(11) Uani 1 1 d . . . . .
C16 C 0.58568(15) 0.5556(6) 0.12956(15) 0.0261(10) Uani 1 1 d . . . . .
C17 C 0.58631(16) 0.2738(7) 0.02734(16) 0.0318(11) Uani 1 1 d . . . . .
C18 C 0.57647(18) 0.1109(7) 0.0043(2) 0.0419(14) Uani 1 1 d . . . . .
H2A H 0.5981 0.0873 -0.0143 0.063 Uiso 1 1 calc R U . . .
H2B H 0.5500 0.1241 -0.0117 0.063 Uiso 1 1 calc R U . . .
H2C H 0.5749 0.0133 0.0235 0.063 Uiso 1 1 calc R U . . .
C73 C 0.55944(15) -0.1305(6) 0.37974(15) 0.0262(10) Uani 1 1 d . . . . .
C74 C 0.54318(18) -0.0619(7) 0.41586(16) 0.0364(12) Uani 1 1 d . . . . .
H74 H 0.5494 0.0548 0.4242 0.044 Uiso 1 1 calc R U . . .
C75 C 0.51804(19) -0.1661(8) 0.43915(18) 0.0417(14) Uani 1 1 d . . . . .
H75 H 0.5066 -0.1201 0.4628 0.050 Uiso 1 1 calc R U . . .
C76 C 0.5102(2) -0.3393(8) 0.4268(2) 0.0504(17) Uani 1 1 d . . . . .
H76 H 0.4941 -0.4119 0.4429 0.060 Uiso 1 1 calc R U . . .
C77 C 0.5254(2) -0.4069(8) 0.3915(2) 0.0581(19) Uani 1 1 d . . . . .
H77 H 0.5191 -0.5235 0.3834 0.070 Uiso 1 1 calc R U . . .
C78 C 0.55042(18) -0.3027(7) 0.36782(19) 0.0403(13) Uani 1 1 d . . . . .
H78 H 0.5610 -0.3494 0.3439 0.048 Uiso 1 1 calc R U . . .
C79 C 0.62381(14) -0.1255(6) 0.31938(14) 0.0222(10) Uani 1 1 d . . . . .
C80 C 0.66473(15) -0.1686(7) 0.33450(16) 0.0299(11) Uani 1 1 d . . . . .
H80 H 0.6765 -0.1189 0.3593 0.036 Uiso 1 1 calc R U . . .
C81 C 0.68740(17) -0.2868(8) 0.31184(18) 0.0392(13) Uani 1 1 d . . . . .
H81 H 0.7147 -0.3158 0.3218 0.047 Uiso 1 1 calc R U . . .
C82 C 0.67114(17) -0.3625(7) 0.27535(18) 0.0348(12) Uani 1 1 d . . . . .
H82 H 0.6869 -0.4432 0.2610 0.042 Uiso 1 1 calc R U . . .
C83 C 0.63016(17) -0.3167(7) 0.25977(17) 0.0358(12) Uani 1 1 d . . . . .
H83 H 0.6187 -0.3650 0.2347 0.043 Uiso 1 1 calc R U . . .
C84 C 0.60707(16) -0.1994(7) 0.28210(16) 0.0318(11) Uani 1 1 d . . . . .
H84 H 0.5799 -0.1696 0.2720 0.038 Uiso 1 1 calc R U . . .
C85 C 0.55872(15) 0.1507(6) 0.31582(14) 0.0235(10) Uani 1 1 d . . . . .
C86 C 0.57491(15) 0.2323(7) 0.28159(15) 0.0285(11) Uani 1 1 d . . . . .
H86 H 0.6025 0.2104 0.2756 0.034 Uiso 1 1 calc R U . . .
C87 C 0.54987(17) 0.3464(7) 0.25647(16) 0.0338(12) Uani 1 1 d . . . . .
H87 H 0.5604 0.3993 0.2332 0.041 Uiso 1 1 calc R U . . .
C88 C 0.50909(16) 0.3817(7) 0.26606(17) 0.0345(12) Uani 1 1 d . . . . .
H88 H 0.4926 0.4615 0.2497 0.041 Uiso 1 1 calc R U . . .
C89 C 0.49288(16) 0.2986(7) 0.29984(17) 0.0336(12) Uani 1 1 d . . . . .
H89 H 0.4653 0.3210 0.3058 0.040 Uiso 1 1 calc R U . . .
C90 C 0.51719(15) 0.1830(6) 0.32479(15) 0.0283(11) Uani 1 1 d . . . . .
H90 H 0.5061 0.1269 0.3474 0.034 Uiso 1 1 calc R U . . .
C91 C 0.62273(15) 0.1475(6) 0.38643(15) 0.0260(10) Uani 1 1 d . . . . .
C92 C 0.62641(16) 0.3305(7) 0.38050(16) 0.0300(11) Uani 1 1 d . . . . .
H92 H 0.6135 0.3842 0.3567 0.036 Uiso 1 1 calc R U . . .
C93 C 0.64937(16) 0.4330(7) 0.41031(17) 0.0345(12) Uani 1 1 d . . . . .
H93 H 0.6510 0.5560 0.4069 0.041 Uiso 1 1 calc R U . . .
C94 C 0.66972(17) 0.3527(7) 0.44489(17) 0.0340(12) Uani 1 1 d . . . . .
H94 H 0.6856 0.4214 0.4645 0.041 Uiso 1 1 calc R U . . .
C95 C 0.66663(16) 0.1701(7) 0.45060(16) 0.0330(11) Uani 1 1 d . . . . .
H95 H 0.6807 0.1165 0.4738 0.040 Uiso 1 1 calc R U . . .
C96 C 0.64279(16) 0.0671(7) 0.42189(15) 0.0315(11) Uani 1 1 d . . . . .
H96 H 0.6401 -0.0551 0.4262 0.038 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 O1 2.007(3) . ?
Os1 C15 2.017(6) . ?
Os1 N5 2.017(4) . ?
Os1 C16 2.058(5) . ?
Os1 C14 2.076(5) . ?
Os1 N1 2.111(4) . ?
P1 C85 1.792(5) . ?
P1 C91 1.795(5) . ?
P1 C73 1.793(5) . ?
P1 C79 1.798(4) . ?
N1 C7 1.315(7) . ?
N1 C1 1.407(6) . ?
N2 C14 1.132(7) . ?
N3 C15 1.151(7) . ?
N4 C16 1.154(6) . ?
N5 C17 1.135(7) . ?
N6 O3 1.228(6) . ?
N6 O2 1.247(5) . ?
N6 C10 1.457(6) . ?
O1 C13 1.312(6) . ?
O4 C7 1.357(6) . ?
O4 C6 1.390(6) . ?
C1 C6 1.377(7) . ?
C1 C2 1.387(7) . ?
C2 C3 1.387(7) . ?
C2 H7 0.9300 . ?
C3 C4 1.385(8) . ?
C3 H8 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H9 0.9300 . ?
C5 C6 1.379(7) . ?
C5 H10 0.9300 . ?
C7 C8 1.452(7) . ?
C8 C9 1.399(7) . ?
C8 C13 1.418(7) . ?
C9 C10 1.368(7) . ?
C9 H18 0.9300 . ?
C10 C11 1.390(7) . ?
C11 C12 1.365(8) . ?
C11 H16 0.9300 . ?
C12 C13 1.416(7) . ?
C12 H15 0.9300 . ?
C17 C18 1.448(8) . ?
C18 H2A 0.9600 . ?
C18 H2B 0.9600 . ?
C18 H2C 0.9600 . ?
C73 C78 1.368(7) . ?
C73 C74 1.400(7) . ?
C74 C75 1.378(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.373(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.360(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.383(8) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C84 1.385(7) . ?
C79 C80 1.396(7) . ?
C80 C81 1.383(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.365(8) . ?
C81 H81 0.9300 . ?
C82 C83 1.406(8) . ?
C82 H82 0.9300 . ?
C83 C84 1.380(7) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.388(6) . ?
C85 C90 1.398(7) . ?
C86 C87 1.385(7) . ?
C86 H86 0.9300 . ?
C87 C88 1.385(8) . ?
C87 H87 0.9300 . ?
C88 C89 1.382(7) . ?
C88 H88 0.9300 . ?
C89 C90 1.376(7) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C92 1.389(7) . ?
C91 C96 1.397(7) . ?
C92 C93 1.389(7) . ?
C92 H92 0.9300 . ?
C93 C94 1.378(8) . ?
C93 H93 0.9300 . ?
C94 C95 1.383(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.383(7) . ?
C95 H95 0.9300 . ?
C96 H96 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
O1 Os1 C15 88.80(17) . . ?
O1 Os1 N5 175.75(16) . . ?
C15 Os1 N5 87.32(18) . . ?
O1 Os1 C16 89.25(17) . . ?
C15 Os1 C16 90.9(2) . . ?
N5 Os1 C16 92.55(18) . . ?
O1 Os1 C14 89.92(18) . . ?
C15 Os1 C14 95.0(2) . . ?
N5 Os1 C14 88.69(19) . . ?
C16 Os1 C14 174.0(2) . . ?
O1 Os1 N1 87.82(15) . . ?
C15 Os1 N1 174.40(17) . . ?
N5 Os1 N1 96.18(16) . . ?
C16 Os1 N1 84.61(17) . . ?
C14 Os1 N1 89.4(2) . . ?
C85 P1 C91 109.5(2) . . ?
C85 P1 C73 109.9(2) . . ?
C91 P1 C73 107.7(2) . . ?
C85 P1 C79 109.3(2) . . ?
C91 P1 C79 111.3(2) . . ?
C73 P1 C79 109.1(2) . . ?
C7 N1 C1 105.5(4) . . ?
C7 N1 Os1 121.4(3) . . ?
C1 N1 Os1 131.8(3) . . ?
C17 N5 Os1 172.0(4) . . ?
O3 N6 O2 122.6(4) . . ?
O3 N6 C10 119.6(4) . . ?
O2 N6 C10 117.8(4) . . ?
C13 O1 Os1 127.4(3) . . ?
C7 O4 C6 104.8(4) . . ?
C6 C1 C2 120.6(5) . . ?
C6 C1 N1 107.7(4) . . ?
C2 C1 N1 131.7(5) . . ?
C1 C2 C3 116.3(5) . . ?
C1 C2 H7 121.9 . . ?
C3 C2 H7 121.9 . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H8 119.2 . . ?
C2 C3 H8 119.2 . . ?
C3 C4 C5 122.9(5) . . ?
C3 C4 H9 118.6 . . ?
C5 C4 H9 118.6 . . ?
C6 C5 C4 114.4(5) . . ?
C6 C5 H10 122.8 . . ?
C4 C5 H10 122.8 . . ?
C1 C6 C5 124.2(5) . . ?
C1 C6 O4 108.2(4) . . ?
C5 C6 O4 127.5(5) . . ?
N1 C7 O4 113.7(4) . . ?
N1 C7 C8 129.1(5) . . ?
O4 C7 C8 117.2(5) . . ?
C9 C8 C13 119.5(4) . . ?
C9 C8 C7 118.9(5) . . ?
C13 C8 C7 121.5(5) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H18 120.3 . . ?
C8 C9 H18 120.3 . . ?
C9 C10 C11 122.6(5) . . ?
C9 C10 N6 118.2(5) . . ?
C11 C10 N6 119.1(4) . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H16 120.8 . . ?
C10 C11 H16 120.8 . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H15 119.1 . . ?
C13 C12 H15 119.1 . . ?
O1 C13 C8 124.7(4) . . ?
O1 C13 C12 117.1(5) . . ?
C8 C13 C12 118.2(5) . . ?
N2 C14 Os1 173.5(7) . . ?
N3 C15 Os1 176.4(5) . . ?
N4 C16 Os1 173.1(5) . . ?
N5 C17 C18 176.8(6) . . ?
C17 C18 H2A 109.5 . . ?
C17 C18 H2B 109.5 . . ?
H2A C18 H2B 109.5 . . ?
C17 C18 H2C 109.5 . . ?
H2A C18 H2C 109.5 . . ?
H2B C18 H2C 109.5 . . ?
C78 C73 C74 119.5(5) . . ?
C78 C73 P1 121.7(4) . . ?
C74 C73 P1 118.8(4) . . ?
C75 C74 C73 120.4(5) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 118.7(5) . . ?
C74 C75 H75 120.7 . . ?
C76 C75 H75 120.7 . . ?
C77 C76 C75 121.5(6) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C78 120.2(6) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C73 C78 C77 119.7(5) . . ?
C73 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C84 C79 C80 119.7(4) . . ?
C84 C79 P1 119.9(4) . . ?
C80 C79 P1 120.2(4) . . ?
C81 C80 C79 118.6(5) . . ?
C81 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C82 C81 C80 122.3(5) . . ?
C82 C81 H81 118.8 . . ?
C80 C81 H81 118.8 . . ?
C81 C82 C83 119.0(5) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C84 C83 C82 119.3(5) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C79 121.0(5) . . ?
C83 C84 H84 119.5 . . ?
C79 C84 H84 119.5 . . ?
C86 C85 C90 120.1(4) . . ?
C86 C85 P1 120.3(4) . . ?
C90 C85 P1 119.5(3) . . ?
C85 C86 C87 119.8(5) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C88 C87 C86 120.0(5) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.1(5) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.6(5) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C85 119.4(4) . . ?
C89 C90 H90 120.3 . . ?
C85 C90 H90 120.3 . . ?
C92 C91 C96 119.9(5) . . ?
C92 C91 P1 121.4(4) . . ?
C96 C91 P1 118.7(4) . . ?
C91 C92 C93 119.8(5) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C94 C93 C92 120.2(5) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 120.2(5) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C94 C95 C96 120.3(5) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C95 C96 C91 119.6(5) . . ?
C95 C96 H96 120.2 . . ?
C91 C96 H96 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 1.7(5) . . . . ?
Os1 N1 C1 C6 -165.0(3) . . . . ?
C7 N1 C1 C2 179.9(5) . . . . ?
Os1 N1 C1 C2 13.2(7) . . . . ?
C6 C1 C2 C3 2.7(7) . . . . ?
N1 C1 C2 C3 -175.3(5) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C2 C1 C6 C5 -3.0(8) . . . . ?
N1 C1 C6 C5 175.5(5) . . . . ?
C2 C1 C6 O4 179.5(4) . . . . ?
N1 C1 C6 O4 -2.1(5) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C4 C5 C6 O4 178.1(5) . . . . ?
C7 O4 C6 C1 1.7(5) . . . . ?
C7 O4 C6 C5 -175.8(5) . . . . ?
C1 N1 C7 O4 -0.6(5) . . . . ?
Os1 N1 C7 O4 167.8(3) . . . . ?
C1 N1 C7 C8 178.9(5) . . . . ?
Os1 N1 C7 C8 -12.7(7) . . . . ?
C6 O4 C7 N1 -0.7(5) . . . . ?
C6 O4 C7 C8 179.8(4) . . . . ?
N1 C7 C8 C9 176.5(5) . . . . ?
O4 C7 C8 C9 -4.1(6) . . . . ?
N1 C7 C8 C13 -5.6(8) . . . . ?
O4 C7 C8 C13 173.8(4) . . . . ?
C13 C8 C9 C10 1.7(7) . . . . ?
C7 C8 C9 C10 179.7(4) . . . . ?
C8 C9 C10 C11 -1.6(7) . . . . ?
C8 C9 C10 N6 177.9(4) . . . . ?
O3 N6 C10 C9 15.6(6) . . . . ?
O2 N6 C10 C9 -163.1(4) . . . . ?
O3 N6 C10 C11 -165.0(4) . . . . ?
O2 N6 C10 C11 16.3(6) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
N6 C10 C11 C12 -179.1(4) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
Os1 O1 C13 C8 23.4(7) . . . . ?
Os1 O1 C13 C12 -156.9(4) . . . . ?
C9 C8 C13 O1 178.9(4) . . . . ?
C7 C8 C13 O1 1.1(7) . . . . ?
C9 C8 C13 C12 -0.7(7) . . . . ?
C7 C8 C13 C12 -178.6(4) . . . . ?
C11 C12 C13 O1 179.7(5) . . . . ?
C11 C12 C13 C8 -0.6(7) . . . . ?
C85 P1 C73 C78 97.2(5) . . . . ?
C91 P1 C73 C78 -143.6(5) . . . . ?
C79 P1 C73 C78 -22.6(5) . . . . ?
C85 P1 C73 C74 -82.4(5) . . . . ?
C91 P1 C73 C74 36.8(5) . . . . ?
C79 P1 C73 C74 157.8(4) . . . . ?
C78 C73 C74 C75 -0.4(8) . . . . ?
P1 C73 C74 C75 179.2(4) . . . . ?
C73 C74 C75 C76 1.6(9) . . . . ?
C74 C75 C76 C77 -2.3(10) . . . . ?
C75 C76 C77 C78 1.8(11) . . . . ?
C74 C73 C78 C77 -0.1(9) . . . . ?
P1 C73 C78 C77 -179.7(5) . . . . ?
C76 C77 C78 C73 -0.6(11) . . . . ?
C85 P1 C79 C84 -40.0(4) . . . . ?
C91 P1 C79 C84 -161.1(4) . . . . ?
C73 P1 C79 C84 80.1(4) . . . . ?
C85 P1 C79 C80 144.9(4) . . . . ?
C91 P1 C79 C80 23.8(4) . . . . ?
C73 P1 C79 C80 -94.9(4) . . . . ?
C84 C79 C80 C81 -0.8(7) . . . . ?
P1 C79 C80 C81 174.3(4) . . . . ?
C79 C80 C81 C82 0.0(8) . . . . ?
C80 C81 C82 C83 1.1(8) . . . . ?
C81 C82 C83 C84 -1.3(8) . . . . ?
C82 C83 C84 C79 0.5(8) . . . . ?
C80 C79 C84 C83 0.6(7) . . . . ?
P1 C79 C84 C83 -174.5(4) . . . . ?
C91 P1 C85 C86 80.8(4) . . . . ?
C73 P1 C85 C86 -161.0(4) . . . . ?
C79 P1 C85 C86 -41.4(4) . . . . ?
C91 P1 C85 C90 -96.5(4) . . . . ?
C73 P1 C85 C90 21.6(5) . . . . ?
C79 P1 C85 C90 141.3(4) . . . . ?
C90 C85 C86 C87 0.3(7) . . . . ?
P1 C85 C86 C87 -177.1(4) . . . . ?
C85 C86 C87 C88 1.4(8) . . . . ?
C86 C87 C88 C89 -2.2(8) . . . . ?
C87 C88 C89 C90 1.3(8) . . . . ?
C88 C89 C90 C85 0.3(8) . . . . ?
C86 C85 C90 C89 -1.2(7) . . . . ?
P1 C85 C90 C89 176.2(4) . . . . ?
C85 P1 C91 C92 -13.5(5) . . . . ?
C73 P1 C91 C92 -133.0(4) . . . . ?
C79 P1 C91 C92 107.5(4) . . . . ?
C85 P1 C91 C96 164.9(4) . . . . ?
C73 P1 C91 C96 45.4(4) . . . . ?
C79 P1 C91 C96 -74.2(4) . . . . ?
C96 C91 C92 C93 -1.2(7) . . . . ?
P1 C91 C92 C93 177.1(4) . . . . ?
C91 C92 C93 C94 2.4(8) . . . . ?
C92 C93 C94 C95 -1.4(8) . . . . ?
C93 C94 C95 C96 -0.6(8) . . . . ?
C94 C95 C96 C91 1.7(8) . . . . ?
C92 C91 C96 C95 -0.8(7) . . . . ?
P1 C91 C96 C95 -179.2(4) . . . . ?

_refine_diff_density_max         1.002
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.087



