#------------------------------------------------------------------------------
#$Date: 2021-10-10 01:13:37 +0300 (Sun, 10 Oct 2021) $
#$Revision: 269879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564895.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_1564895
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            'C42 H30 N6 O4 Os P'
_chemical_formula_weight         903.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.356(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9083(16)
_cell_length_b                   7.4874(3)
_cell_length_c                   32.0080(15)
_cell_measurement_reflns_used    11305
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4910
_cell_measurement_theta_min      2.7890
_cell_volume                     7624.9(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+134.2809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6181
_reflns_number_total             6712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04369b2.cif
_cod_data_source_block           exp_1627_sq
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1564895
_shelx_shelxl_version_number     2014/7
_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'
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 . . .
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'
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_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_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) . . . . ?
