#------------------------------------------------------------------------------
#$Date: 2021-10-10 01:13:37 +0300 (Sun, 10 Oct 2021) $
#$Revision: 269879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564893.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564893
loop_
_publ_author_name
'Lau, Tai-Chu'
'Xiang, Jing'
'Ming, Peng'
'Yi, PAN'
'Luo, Li-Juan'
'Cheng, Shun-Cheung'
'Jin, XinXin'
'Yiu, Shek-Man'
'Man, Wai-Lun'
'Ko, Chi-Chiu'
'LAU, Kai Chung'
_publ_section_title
;
 Visible Light-Induced Oxidative N-dealkylation of Alkylamines by a
 Luminescent Osmium(VI) Nitrido Complex
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04369B
_journal_year                    2021
_chemical_formula_sum            'C41 H57 Cl2 N8 O5 Os'
_chemical_formula_weight         1003.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.995(2)
_cell_angle_beta                 100.207(2)
_cell_angle_gamma                92.367(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9670(6)
_cell_length_b                   12.1691(6)
_cell_length_c                   19.6141(10)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.48
_cell_volume                     2299.4(2)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26919
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.483
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+2.8660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7964
_reflns_number_total             9386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04369b2.cif
_cod_data_source_block           1_a
_cod_database_code               1564893
_shelx_shelxl_version_number     2016/6
_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'
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 . . .
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'
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 . . ?
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 . ?
