#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/65/7006590.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_7006590
loop_
_publ_author_name
'Drahonovský, Dusan'
'Knof, Ulrich'
'Jungo, Laurence'
'Belser, Thomas'
'Neels, Antonia'
'Labat, Gaël Charles'
'Stoeckli-Evans, Helen'
'von Zelewsky, Alex'
_publ_section_title
;
 Stereoselectivity in the formation of tris-diimine complexes of
 Fe(II), Ru(II), and Os(II) with a C2-symmetric chiral derivative of
 2,2'-bipyridine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1444
_journal_page_last               1454
_journal_paper_doi               10.1039/b512116g
_journal_year                    2006
_chemical_formula_moiety         'C72 H84 N6 Os, 2(P F6)'
_chemical_formula_sum            'C72 H84 F12 N6 Os P2'
_chemical_formula_weight         1513.59
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.681(8)
_cell_angle_beta                 90.714(8)
_cell_angle_gamma                111.307(8)
_cell_formula_units_Z            1
_cell_length_a                   11.5876(7)
_cell_length_b                   15.6490(11)
_cell_length_c                   15.6557(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.15
_cell_volume                     2232.0(4)
_computing_cell_refinement       'CELL (Stoe & Cie Company, Germany)'
_computing_data_collection       'EXPOSE (Stoe & Cie Company, Germany)'
_computing_data_reduction        'XRED (Stoe & Cie Company, Germany)'
_computing_molecular_graphics    'PLATON99 (Spek, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         14785
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                12830
_reflns_number_total             14785
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b512116g.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2232.0(3)
_cod_database_code               7006590
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3881(12) 0.5036(8) -0.8309(9) 0.041(2) Uani 1 1 d . . .
H1A H 0.3178 0.5180 -0.8407 0.049 Uiso 1 1 calc R . .
C2 C 0.4244(17) 0.4380(15) -0.9139(15) 0.045(4) Uani 1 1 d . . .
C3 C 0.5275(11) 0.4182(8) -0.8992(8) 0.041(3) Uani 1 1 d . . .
C4 C 0.5855(12) 0.4580(9) -0.8024(9) 0.045(3) Uani 1 1 d . . .
H4A H 0.6522 0.4404 -0.7911 0.054 Uiso 1 1 calc R . .
C5 C 0.5479(11) 0.5239(8) -0.7207(9) 0.042(3) Uani 1 1 d . . .
C6 C 0.3638(15) 0.3968(11) -1.0209(10) 0.066(4) Uani 1 1 d D . .
H6A H 0.2870 0.4087 -1.0314 0.079 Uiso 1 1 calc R . .
C7 C 0.474(2) 0.4271(18) -1.0740(17) 0.071(7) Uani 1 1 d D . .
C8 C 0.492(2) 0.3279(15) -1.0871(14) 0.064(5) Uani 1 1 d D . .
H8A H 0.5132 0.2840 -1.1521 0.077 Uiso 1 1 calc R . .
C9 C 0.3510(16) 0.2780(12) -1.0820(11) 0.064(4) Uani 1 1 d D . .
H9A H 0.2889 0.2307 -1.1485 0.077 Uiso 1 1 calc R . .
H9B H 0.3374 0.2426 -1.0430 0.077 Uiso 1 1 calc R . .
C10 C 0.5749(16) 0.3558(12) -0.9914(11) 0.048(3) Uani 1 1 d . . .
H10A H 0.5691 0.2883 -0.9974 0.057 Uiso 1 1 calc R . .
H10B H 0.6652 0.4009 -0.9833 0.057 Uiso 1 1 calc R . .
C11 C 0.5843(19) 0.5415(13) -1.0115(13) 0.083(5) Uani 1 1 d . . .
H11A H 0.6158 0.5566 -0.9449 0.099 Uiso 1 1 calc R . .
H11B H 0.5539 0.5954 -1.0031 0.099 Uiso 1 1 calc R . .
H11C H 0.6534 0.5452 -1.0468 0.099 Uiso 1 1 calc R . .
C12 C 0.418(3) 0.406(2) -1.1733(18) 0.101(9) Uani 1 1 d . . .
H12A H 0.3820 0.4573 -1.1612 0.121 Uiso 1 1 calc R . .
H12B H 0.3509 0.3314 -1.2138 0.121 Uiso 1 1 calc R . .
H12C H 0.4852 0.4143 -1.2098 0.121 Uiso 1 1 calc R . .
C13 C 0.6077(11) 0.5758(8) -0.6146(9) 0.043(3) Uani 1 1 d . . .
C14 C 0.6914(14) 0.5479(11) -0.5816(10) 0.058(3) Uani 1 1 d . . .
H14A H 0.7151 0.4934 -0.6290 0.069 Uiso 1 1 calc R . .
C15 C 0.7405(17) 0.6009(13) -0.4778(10) 0.066(4) Uani 1 1 d . . .
C16 C 0.7119(19) 0.6827(14) -0.4092(14) 0.048(4) Uani 1 1 d . . .
C17 C 0.6217(11) 0.7028(10) -0.4470(9) 0.044(3) Uani 1 1 d . . .
H17A H 0.5968 0.7566 -0.4000 0.052 Uiso 1 1 calc R . .
C18 C 0.7647(15) 0.7360(12) -0.2997(11) 0.066(4) Uani 1 1 d D . .
H18A H 0.7456 0.7984 -0.2519 0.079 Uiso 1 1 calc R . .
C19 C 0.742(3) 0.646(2) -0.2754(18) 0.104(11) Uani 1 1 d D . .
C20 C 0.858(3) 0.637(2) -0.3210(17) 0.125(14) Uani 1 1 d D . .
H20A H 0.9151 0.6221 -0.2868 0.150 Uiso 1 1 calc R . .
C21 C 0.905(2) 0.756(2) -0.2891(15) 0.095(8) Uani 1 1 d D . .
H21A H 0.9581 0.8094 -0.2192 0.114 Uiso 1 1 calc R . .
H21B H 0.9450 0.7722 -0.3379 0.114 Uiso 1 1 calc R . .
C22 C 0.823(2) 0.566(2) -0.4365(13) 0.096(7) Uani 1 1 d D . .
H22A H 0.7751 0.4882 -0.4592 0.115 Uiso 1 1 calc R . .
H22B H 0.9013 0.5738 -0.4622 0.115 Uiso 1 1 calc R . .
C23 C 0.618(2) 0.5435(17) -0.3267(16) 0.112(8) Uani 1 1 d D . .
H23A H 0.5905 0.5215 -0.3967 0.134 Uiso 1 1 calc R . .
H23B H 0.5528 0.5571 -0.2901 0.134 Uiso 1 1 calc R . .
H23C H 0.6323 0.4854 -0.3265 0.134 Uiso 1 1 calc R . .
C24 C 0.779(3) 0.695(2) -0.1609(17) 0.117(11) Uani 1 1 d D . .
H24A H 0.7679 0.7630 -0.1241 0.140 Uiso 1 1 calc R . .
H24B H 0.8681 0.7110 -0.1409 0.140 Uiso 1 1 calc R . .
H24C H 0.7240 0.6437 -0.1445 0.140 Uiso 1 1 calc R . .
C25 C 0.5070(13) 0.8929(9) -0.4526(9) 0.048(3) Uani 1 1 d . . .
C26 C 0.5307(14) 0.9850(9) -0.3570(9) 0.055(3) Uani 1 1 d . . .
H26A H 0.5894 1.0547 -0.3412 0.066 Uiso 1 1 calc R . .
C27 C 0.4697(14) 0.9746(9) -0.2867(9) 0.056(3) Uani 1 1 d . . .
C28 C 0.3782(19) 0.8722(14) -0.3132(14) 0.046(5) Uani 1 1 d . . .
C29 C 0.3629(13) 0.7855(9) -0.4050(9) 0.046(3) Uani 1 1 d . . .
H29A H 0.3054 0.7155 -0.4208 0.055 Uiso 1 1 calc R . .
C30 C 0.3093(15) 0.8650(10) -0.2348(10) 0.065(4) Uani 1 1 d . . .
H30A H 0.2400 0.7927 -0.2556 0.078 Uiso 1 1 calc R . .
C31 C 0.415(3) 0.9247(18) -0.1345(14) 0.073(7) Uani 1 1 d D . .
C32 C 0.418(3) 1.0320(16) -0.1186(16) 0.093(9) Uani 1 1 d . . .
H32A H 0.4277 1.0894 -0.0470 0.111 Uiso 1 1 calc R . .
C33 C 0.278(2) 0.9613(14) -0.1848(15) 0.075(6) Uani 1 1 d . . .
H33A H 0.2121 0.9550 -0.1455 0.090 Uiso 1 1 calc R . .
H33B H 0.2568 0.9823 -0.2310 0.090 Uiso 1 1 calc R . .
C34 C 0.505(2) 1.0715(11) -0.1774(11) 0.077(5) Uani 1 1 d . . .
H34A H 0.4923 1.1312 -0.1765 0.093 Uiso 1 1 calc R . .
H34B H 0.5954 1.0989 -0.1458 0.093 Uiso 1 1 calc R . .
C35 C 0.357(3) 0.904(2) -0.0560(16) 0.113(11) Uani 1 1 d D . .
H35A H 0.3540 0.8358 -0.0676 0.136 Uiso 1 1 calc R . .
H35B H 0.2703 0.8995 -0.0619 0.136 Uiso 1 1 calc R . .
H35C H 0.4091 0.9641 0.0120 0.136 Uiso 1 1 calc R . .
C36 C 0.536(2) 0.9071(16) -0.1400(14) 0.104(7) Uani 1 1 d . . .
H36A H 0.5719 0.9164 -0.1927 0.124 Uiso 1 1 calc R . .
H36B H 0.5155 0.8334 -0.1564 0.124 Uiso 1 1 calc R . .
H36C H 0.5976 0.9601 -0.0746 0.124 Uiso 1 1 calc R . .
C37 C 0.5675(12) 0.8925(9) -0.5352(8) 0.045(3) Uani 1 1 d . . .
C38 C 0.6341(14) 0.9849(9) -0.5374(10) 0.059(3) Uani 1 1 d . . .
H38A H 0.6439 1.0543 -0.4836 0.071 Uiso 1 1 calc R . .
C39 C 0.6848(14) 0.9745(10) -0.6177(11) 0.060(4) Uani 1 1 d . . .
C40 C 0.672(2) 0.8734(16) -0.6946(17) 0.058(6) Uani 1 1 d . . .
C41 C 0.6066(12) 0.7867(9) -0.6875(9) 0.044(3) Uani 1 1 d . . .
H41A H 0.6011 0.7179 -0.7389 0.053 Uiso 1 1 calc R . .
C42 C 0.7345(15) 0.8647(10) -0.7814(11) 0.063(4) Uani 1 1 d D . .
H42A H 0.7309 0.7922 -0.8329 0.075 Uiso 1 1 calc R . .
C43 C 0.690(3) 0.9262(18) -0.8217(15) 0.072(7) Uani 1 1 d D . .
C44 C 0.792(2) 1.0313(14) -0.7288(14) 0.080(8) Uani 1 1 d D . .
H44A H 0.8387 1.0896 -0.7419 0.096 Uiso 1 1 calc R . .
C45 C 0.8654(17) 0.9628(13) -0.7330(16) 0.067(5) Uani 1 1 d D . .
H45A H 0.9251 0.9580 -0.7782 0.081 Uiso 1 1 calc R . .
H45B H 0.9067 0.9832 -0.6659 0.081 Uiso 1 1 calc R . .
C46 C 0.745(2) 1.0710(12) -0.6314(13) 0.086(7) Uani 1 1 d . . .
H46A H 0.6806 1.0974 -0.6361 0.103 Uiso 1 1 calc R . .
H46B H 0.8168 1.1314 -0.5730 0.103 Uiso 1 1 calc R . .
C47 C 0.557(2) 0.9084(17) -0.8303(15) 0.100(7) Uani 1 1 d . . .
H47A H 0.5323 0.9169 -0.7677 0.120 Uiso 1 1 calc R . .
H47B H 0.5029 0.8347 -0.8874 0.120 Uiso 1 1 calc R . .
H47C H 0.5452 0.9614 -0.8414 0.120 Uiso 1 1 calc R . .
C48 C 0.730(3) 0.903(2) -0.9207(16) 0.108(10) Uani 1 1 d D . .
H48A H 0.6624 0.8369 -0.9777 0.130 Uiso 1 1 calc R . .
H48B H 0.8086 0.8928 -0.9194 0.130 Uiso 1 1 calc R . .
H48C H 0.7454 0.9644 -0.9284 0.130 Uiso 1 1 calc R . .
C49 C 0.1574(11) 0.5240(8) -0.6360(8) 0.037(2) Uani 1 1 d . . .
C50 C 0.0544(11) 0.4586(9) -0.6194(8) 0.043(3) Uani 1 1 d . . .
H50A H -0.0299 0.4417 -0.6474 0.052 Uiso 1 1 calc R . .
C51 C 0.0732(12) 0.4179(9) -0.5626(9) 0.044(3) Uani 1 1 d . . .
C52 C 0.194(2) 0.4393(17) -0.5281(16) 0.050(5) Uani 1 1 d . . .
C53 C 0.2943(12) 0.5027(8) -0.5441(9) 0.042(3) Uani 1 1 d . . .
H53A H 0.3785 0.5170 -0.5188 0.050 Uiso 1 1 calc R . .
C54 C 0.2125(13) 0.3956(11) -0.4644(13) 0.067(4) Uani 1 1 d D . .
H54A H 0.3015 0.4081 -0.4420 0.080 Uiso 1 1 calc R . .
C55 C 0.1354(19) 0.4267(14) -0.3810(14) 0.067(6) Uani 1 1 d D . .
C56 C 0.0153(16) 0.3260(15) -0.4657(13) 0.059(5) Uani 1 1 d D . .
H56A H -0.0487 0.2830 -0.4434 0.071 Uiso 1 1 calc R . .
C57 C 0.1089(14) 0.2769(12) -0.5203(17) 0.067(5) Uani 1 1 d D . .
H57A H 0.1255 0.2310 -0.5000 0.080 Uiso 1 1 calc R . .
H57B H 0.0867 0.2403 -0.5949 0.080 Uiso 1 1 calc R . .
C58 C -0.0389(14) 0.3568(12) -0.5319(11) 0.050(3) Uani 1 1 d . . .
H58A H -0.0815 0.4038 -0.4934 0.060 Uiso 1 1 calc R . .
H58B H -0.1024 0.2904 -0.5931 0.060 Uiso 1 1 calc R . .
C59 C 0.1382(16) 0.5395(12) -0.3278(12) 0.077(5) Uani 1 1 d D . .
H59A H 0.1167 0.5542 -0.3784 0.092 Uiso 1 1 calc R . .
H59B H 0.2237 0.5937 -0.2850 0.092 Uiso 1 1 calc R . .
H59C H 0.0760 0.5432 -0.2858 0.092 Uiso 1 1 calc R . .
C60 C 0.167(2) 0.405(2) -0.299(2) 0.099(9) Uani 1 1 d . . .
H60A H 0.2557 0.4546 -0.2606 0.119 Uiso 1 1 calc R . .
H60B H 0.1558 0.3300 -0.3316 0.119 Uiso 1 1 calc R . .
H60C H 0.1099 0.4180 -0.2532 0.119 Uiso 1 1 calc R . .
C61 C 0.1483(11) 0.5757(9) -0.6915(8) 0.041(2) Uani 1 1 d . . .
C62 C 0.0380(12) 0.5478(11) -0.7504(10) 0.058(3) Uani 1 1 d . . .
H62A H -0.0397 0.4937 -0.7563 0.070 Uiso 1 1 calc R . .
C63 C 0.0399(14) 0.5987(13) -0.8019(12) 0.068(4) Uani 1 1 d . . .
C64 C 0.1559(19) 0.6824(14) -0.7883(13) 0.047(4) Uani 1 1 d . . .
C65 C 0.2628(12) 0.7035(10) -0.7288(9) 0.042(3) Uani 1 1 d . . .
H65A H 0.3418 0.7584 -0.7200 0.051 Uiso 1 1 calc R . .
C66 C 0.1527(14) 0.7357(13) -0.8443(12) 0.065(4) Uani 1 1 d . . .
H66A H 0.2341 0.7969 -0.8319 0.078 Uiso 1 1 calc R . .
C67 C 0.081(3) 0.649(3) -0.955(2) 0.098(10) Uani 1 1 d D . .
C68 C -0.036(3) 0.638(2) -0.920(2) 0.131(15) Uani 1 1 d D . .
H68A H -0.1077 0.6239 -0.9685 0.157 Uiso 1 1 calc R . .
C69 C 0.033(2) 0.758(2) -0.832(2) 0.098(8) Uani 1 1 d D . .
H69A H 0.0093 0.7741 -0.7671 0.118 Uiso 1 1 calc R . .
H69B H 0.0322 0.8113 -0.8490 0.118 Uiso 1 1 calc R . .
C70 C -0.0750(17) 0.5638(19) -0.8780(17) 0.091(7) Uani 1 1 d D . .
H70B H -0.1463 0.5707 -0.8451 0.109 Uiso 1 1 calc R . .
H70A H -0.1030 0.4870 -0.9336 0.109 Uiso 1 1 calc R . .
C71 C 0.110(3) 0.5458(19) -1.0087(15) 0.117(8) Uani 1 1 d . . .
H71A H 0.1011 0.5150 -0.9666 0.141 Uiso 1 1 calc R . .
H71B H 0.1969 0.5665 -1.0184 0.141 Uiso 1 1 calc R . .
H71C H 0.0492 0.4917 -1.0746 0.141 Uiso 1 1 calc R . .
C72 C 0.101(3) 0.695(3) -1.024(2) 0.126(13) Uani 1 1 d D . .
H72C H 0.0280 0.7100 -1.0330 0.151 Uiso 1 1 calc R . .
H72B H 0.1063 0.6411 -1.0898 0.151 Uiso 1 1 calc R . .
H72A H 0.1793 0.7619 -0.9927 0.151 Uiso 1 1 calc R . .
F1 F -0.308(2) 0.1496(16) -0.9372(14) 0.191(8) Uiso 1 1 d D . .
F2 F -0.221(2) 0.3214(16) -0.8494(16) 0.184(7) Uiso 1 1 d D . .
F3 F -0.275(2) 0.3228(15) -0.7087(13) 0.175(7) Uiso 1 1 d D . .
F4 F -0.359(2) 0.1506(17) -0.7912(17) 0.196(8) Uiso 1 1 d D . .
F5 F -0.4272(12) 0.2358(10) -0.8414(9) 0.109(3) Uiso 1 1 d D . .
F6 F -0.1552(12) 0.2360(10) -0.8021(9) 0.110(3) Uiso 1 1 d D . .
F7A F 0.672(2) 0.2433(17) -1.2568(18) 0.208(9) Uiso 1 1 d D . .
F8A F 0.745(2) 0.2484(15) -1.3828(13) 0.181(7) Uiso 1 1 d D . .
F9A F 0.856(2) 0.4245(18) -1.2831(19) 0.216(9) Uiso 1 1 d D . .
F10A F 0.758(2) 0.4215(18) -1.1644(16) 0.210(9) Uiso 1 1 d D . .
F11A F 0.638(3) 0.338(3) -1.314(3) 0.322(17) Uiso 1 1 d D . .
F12A F 0.877(3) 0.329(4) -1.229(3) 0.343(19) Uiso 1 1 d D . .
N1 N 0.4518(10) 0.5464(9) -0.7377(9) 0.0399(9) Uani 1 1 d . . .
N2 N 0.5665(11) 0.6492(7) -0.5486(8) 0.0399(9) Uani 1 1 d . . .
N3 N 0.4243(10) 0.7922(9) -0.4757(9) 0.0399(9) Uani 1 1 d . . .
N4 N 0.5477(12) 0.7920(9) -0.6111(9) 0.0399(9) Uani 1 1 d . . .
N5 N 0.2752(12) 0.5449(9) -0.5948(9) 0.0399(9) Uani 1 1 d . . .
N6 N 0.2618(11) 0.6499(7) -0.6818(8) 0.0399(9) Uani 1 1 d . . .
Os1 Os 0.42241(3) 0.66331(3) -0.60812(3) 0.03600(13) Uani 1 1 d . . .
P1 P -0.2924(5) 0.2341(3) -0.8226(3) 0.0740(11) Uiso 1 1 d D . .
P2 P 0.7563(4) 0.3317(3) -1.2740(3) 0.0671(10) Uiso 1 1 d D . .
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'
F F 0.0171 0.0103 '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'
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
N1 C1 C2 120.0(14) . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 119.7(16) . . ?
C3 C2 C6 118.0(16) . . ?
C1 C2 C6 122.0(17) . . ?
C4 C3 C2 118.5(12) . . ?
C4 C3 C10 122.6(12) . . ?
C2 C3 C10 118.9(13) . . ?
C3 C4 C5 120.5(12) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 119.2(12) . . ?
N1 C5 C13 115.6(10) . . ?
C4 C5 C13 125.2(11) . . ?
C2 C6 C9 103.1(14) . . ?
C2 C6 C7 108.4(15) . . ?
C9 C6 C7 88.1(13) . . ?
C2 C6 H6A 117.6 . . ?
C9 C6 H6A 117.6 . . ?
C7 C6 H6A 117.6 . . ?
C12 C7 C11 110.2(19) . . ?
C12 C7 C8 111.7(18) . . ?
C11 C7 C8 119.7(18) . . ?
C12 C7 C6 110(2) . . ?
C11 C7 C6 117.4(16) . . ?
C8 C7 C6 85.5(14) . . ?
C10 C8 C7 112.6(16) . . ?
C10 C8 C9 106.1(14) . . ?
C7 C8 C9 89.0(14) . . ?
C10 C8 H8A 115.3 . . ?
C7 C8 H8A 115.3 . . ?
C9 C8 H8A 115.3 . . ?
C6 C9 C8 86.4(13) . . ?
C6 C9 H9A 114.3 . . ?
C8 C9 H9A 114.3 . . ?
C6 C9 H9B 114.3 . . ?
C8 C9 H9B 114.3 . . ?
H9A C9 H9B 111.4 . . ?
C3 C10 C8 109.0(12) . . ?
C3 C10 H10A 109.9 . . ?
C8 C10 H10A 109.9 . . ?
C3 C10 H10B 109.9 . . ?
C8 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 121.8(12) . . ?
N2 C13 C5 114.1(11) . . ?
C14 C13 C5 123.9(11) . . ?
C13 C14 C15 119.2(12) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C16 C15 C14 121.0(15) . . ?
C16 C15 C22 117.5(15) . . ?
C14 C15 C22 121.4(13) . . ?
C15 C16 C17 116.8(16) . . ?
C15 C16 C18 119.3(17) . . ?
C17 C16 C18 123.5(16) . . ?
N2 C17 C16 124.0(13) . . ?
N2 C17 H17A 118.0 . . ?
C16 C17 H17A 118.0 . . ?
C16 C18 C21 105.5(15) . . ?
C16 C18 C19 108.8(14) . . ?
C21 C18 C19 87.7(16) . . ?
C16 C18 H18A 116.9 . . ?
C21 C18 H18A 116.9 . . ?
C19 C18 H18A 116.9 . . ?
C23 C19 C24 112(2) . . ?
C23 C19 C20 116(2) . . ?
C24 C19 C20 109(2) . . ?
C23 C19 C18 120.4(19) . . ?
C24 C19 C18 112(2) . . ?
C20 C19 C18 84.9(16) . . ?
C22 C20 C21 108.4(19) . . ?
C22 C20 C19 113(2) . . ?
C21 C20 C19 87.7(18) . . ?
C22 C20 H20A 114.8 . . ?
C21 C20 H20A 114.8 . . ?
C19 C20 H20A 114.8 . . ?
C18 C21 C20 86.4(17) . . ?
C18 C21 H21A 114.3 . . ?
C20 C21 H21A 114.3 . . ?
C18 C21 H21B 114.3 . . ?
C20 C21 H21B 114.3 . . ?
H21A C21 H21B 111.4 . . ?
C20 C22 C15 108.6(15) . . ?
C20 C22 H22A 110.0 . . ?
C15 C22 H22A 110.0 . . ?
C20 C22 H22B 110.0 . . ?
C15 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 120.6(12) . . ?
N3 C25 C37 113.9(10) . . ?
C26 C25 C37 125.5(11) . . ?
C27 C26 C25 119.9(11) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.2(12) . . ?
C26 C27 C34 121.2(12) . . ?
C28 C27 C34 119.5(14) . . ?
C29 C28 C27 118.2(16) . . ?
C29 C28 C30 124.1(15) . . ?
C27 C28 C30 117.5(14) . . ?
N3 C29 C28 124.0(13) . . ?
N3 C29 H29A 118.0 . . ?
C28 C29 H29A 118.0 . . ?
C28 C30 C33 106.7(14) . . ?
C28 C30 C31 106.6(14) . . ?
C33 C30 C31 87.6(15) . . ?
C28 C30 H30A 117.2 . . ?
C33 C30 H30A 117.2 . . ?
C31 C30 H30A 117.2 . . ?
C36 C31 C35 109(2) . . ?
C36 C31 C32 120(2) . . ?
C35 C31 C32 110.0(19) . . ?
C36 C31 C30 120.0(16) . . ?
C35 C31 C30 110.5(19) . . ?
C32 C31 C30 85.5(18) . . ?
C34 C32 C31 111.9(17) . . ?
C34 C32 C33 109.1(18) . . ?
C31 C32 C33 86.4(18) . . ?
C34 C32 H32A 115.3 . . ?
C31 C32 H32A 115.3 . . ?
C33 C32 H32A 115.3 . . ?
C30 C33 C32 88.3(16) . . ?
C30 C33 H33A 113.9 . . ?
C32 C33 H33A 113.9 . . ?
C30 C33 H33B 113.9 . . ?
C32 C33 H33B 113.9 . . ?
H33A C33 H33B 111.1 . . ?
C27 C34 C32 107.8(13) . . ?
C27 C34 H34A 110.2 . . ?
C32 C34 H34A 110.2 . . ?
C27 C34 H34B 110.2 . . ?
C32 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 122.8(12) . . ?
N4 C37 C25 113.1(10) . . ?
C38 C37 C25 124.0(10) . . ?
C39 C38 C37 118.8(11) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 120.1(13) . . ?
C38 C39 C46 121.4(13) . . ?
C40 C39 C46 118.3(15) . . ?
C41 C40 C39 118.0(18) . . ?
C41 C40 C42 123.0(17) . . ?
C39 C40 C42 119.0(16) . . ?
C40 C41 N4 124.1(14) . . ?
C40 C41 H41A 117.9 . . ?
N4 C41 H41A 117.9 . . ?
C40 C42 C45 105.7(14) . . ?
C40 C42 C43 106.2(15) . . ?
C45 C42 C43 87.6(14) . . ?
C40 C42 H42A 117.6 . . ?
C45 C42 H42A 117.6 . . ?
C43 C42 H42A 117.6 . . ?
C47 C43 C48 112(2) . . ?
C47 C43 C44 119.1(18) . . ?
C48 C43 C44 112(2) . . ?
C47 C43 C42 117.3(16) . . ?
C48 C43 C42 108.3(17) . . ?
C44 C43 C42 85.1(15) . . ?
C46 C44 C43 113.8(16) . . ?
C46 C44 C45 110.0(17) . . ?
C43 C44 C45 88.0(15) . . ?
C46 C44 H44A 114.1 . . ?
C43 C44 H44A 114.1 . . ?
C45 C44 H44A 114.1 . . ?
C42 C45 C44 86.1(13) . . ?
C42 C45 H45A 114.3 . . ?
C44 C45 H45A 114.3 . . ?
C42 C45 H45B 114.3 . . ?
C44 C45 H45B 114.3 . . ?
H45A C45 H45B 111.4 . . ?
C44 C46 C39 107.7(13) . . ?
C44 C46 H46A 110.2 . . ?
C39 C46 H46A 110.2 . . ?
C44 C46 H46B 110.2 . . ?
C39 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 C50 117.2(11) . . ?
N5 C49 C61 117.7(10) . . ?
C50 C49 C61 125.0(11) . . ?
C51 C50 C49 120.6(11) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C52 C51 C50 118.0(13) . . ?
C52 C51 C58 120.4(14) . . ?
C50 C51 C58 121.5(12) . . ?
C53 C52 C51 121.5(18) . . ?
C53 C52 C54 121.2(19) . . ?
C51 C52 C54 117.1(16) . . ?
N5 C53 C52 119.7(15) . . ?
N5 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C52 C54 C57 105.4(15) . . ?
C52 C54 C55 107.9(14) . . ?
C57 C54 C55 88.6(12) . . ?
C52 C54 H54A 117.0 . . ?
C57 C54 H54A 117.0 . . ?
C55 C54 H54A 117.0 . . ?
C59 C55 C60 108.0(17) . . ?
C59 C55 C54 118.9(15) . . ?
C60 C55 C54 112.5(18) . . ?
C59 C55 C56 120.0(17) . . ?
C60 C55 C56 110.1(16) . . ?
C54 C55 C56 86.0(12) . . ?
C58 C56 C55 110.5(14) . . ?
C58 C56 C57 107.0(14) . . ?
C55 C56 C57 87.6(14) . . ?
C58 C56 H56A 116.0 . . ?
C55 C56 H56A 116.0 . . ?
C57 C56 H56A 116.0 . . ?
C54 C57 C56 86.5(12) . . ?
C54 C57 H57A 114.2 . . ?
C56 C57 H57A 114.2 . . ?
C54 C57 H57B 114.2 . . ?
C56 C57 H57B 114.2 . . ?
H57A C57 H57B 111.4 . . ?
C56 C58 C51 108.3(12) . . ?
C56 C58 H58A 110.0 . . ?
C51 C58 H58A 110.0 . . ?
C56 C58 H58B 110.0 . . ?
C51 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 C62 123.2(11) . . ?
N6 C61 C49 113.1(11) . . ?
C62 C61 C49 123.6(10) . . ?
C61 C62 C63 119.3(12) . . ?
C61 C62 H62A 120.3 . . ?
C63 C62 H62A 120.3 . . ?
C62 C63 C64 119.2(15) . . ?
C62 C63 C70 122.7(13) . . ?
C64 C63 C70 118.0(15) . . ?
C65 C64 C63 117.2(16) . . ?
C65 C64 C66 125.5(15) . . ?
C63 C64 C66 117.2(16) . . ?
N6 C65 C64 123.4(13) . . ?
N6 C65 H65A 118.3 . . ?
C64 C65 H65A 118.3 . . ?
C64 C66 C67 109.9(16) . . ?
C64 C66 C69 106.8(15) . . ?
C67 C66 C69 86.0(18) . . ?
C64 C66 H66A 116.7 . . ?
C67 C66 H66A 116.7 . . ?
C69 C66 H66A 116.7 . . ?
C68 C67 C66 87(2) . . ?
C68 C67 C72 115(3) . . ?
C66 C67 C72 113(2) . . ?
C68 C67 C71 117(2) . . ?
C66 C67 C71 117(2) . . ?
C72 C67 C71 106(3) . . ?
C67 C68 C70 115(3) . . ?
C67 C68 C69 89(2) . . ?
C70 C68 C69 110(2) . . ?
C67 C68 H68A 113.5 . . ?
C70 C68 H68A 113.5 . . ?
C69 C68 H68A 113.5 . . ?
C68 C69 C66 83.5(19) . . ?
C68 C69 H69A 114.7 . . ?
C66 C69 H69A 114.7 . . ?
C68 C69 H69B 114.7 . . ?
C66 C69 H69B 114.7 . . ?
H69A C69 H69B 111.8 . . ?
C63 C70 C68 107.6(17) . . ?
C63 C70 H70B 110.2 . . ?
C68 C70 H70B 110.2 . . ?
C63 C70 H70A 110.2 . . ?
C68 C70 H70A 110.2 . . ?
H70B C70 H70A 108.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72C 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72C C72 H72B 109.5 . . ?
C67 C72 H72A 109.5 . . ?
H72C C72 H72A 109.5 . . ?
H72B C72 H72A 109.5 . . ?
C1 N1 C5 121.8(12) . . ?
C1 N1 Os1 123.1(10) . . ?
C5 N1 Os1 114.9(9) . . ?
C13 N2 C17 116.8(12) . . ?
C13 N2 Os1 117.0(9) . . ?
C17 N2 Os1 126.1(9) . . ?
C29 N3 C25 117.8(11) . . ?
C29 N3 Os1 125.6(9) . . ?
C25 N3 Os1 116.1(8) . . ?
C37 N4 C41 115.9(11) . . ?
C37 N4 Os1 117.8(9) . . ?
C41 N4 Os1 126.1(8) . . ?
C53 N5 C49 122.8(11) . . ?
C53 N5 Os1 124.1(10) . . ?
C49 N5 Os1 112.8(9) . . ?
C61 N6 C65 117.5(12) . . ?
C61 N6 Os1 117.4(9) . . ?
C65 N6 Os1 124.9(9) . . ?
N4 Os1 N2 91.6(5) . . ?
N4 Os1 N3 78.1(4) . . ?
N2 Os1 N3 96.2(5) . . ?
N4 Os1 N6 95.9(5) . . ?
N2 Os1 N6 170.5(4) . . ?
N3 Os1 N6 91.0(5) . . ?
N4 Os1 N1 94.9(4) . . ?
N2 Os1 N1 78.0(5) . . ?
N3 Os1 N1 170.9(4) . . ?
N6 Os1 N1 95.6(5) . . ?
N4 Os1 N5 170.7(5) . . ?
N2 Os1 N5 94.8(5) . . ?
N3 Os1 N5 94.5(4) . . ?
N6 Os1 N5 78.3(5) . . ?
N1 Os1 N5 93.0(4) . . ?
F4 P1 F1 97.6(12) . . ?
F4 P1 F2 177.3(12) . . ?
F1 P1 F2 84.4(11) . . ?
F4 P1 F3 84.8(11) . . ?
F1 P1 F3 177.5(12) . . ?
F2 P1 F3 93.2(11) . . ?
F4 P1 F5 87.9(10) . . ?
F1 P1 F5 93.9(10) . . ?
F2 P1 F5 93.7(10) . . ?
F3 P1 F5 85.5(9) . . ?
F4 P1 F6 93.3(10) . . ?
F1 P1 F6 87.0(10) . . ?
F2 P1 F6 85.0(10) . . ?
F3 P1 F6 93.5(9) . . ?
F5 P1 F6 178.4(7) . . ?
F8A P2 F7A 91.7(12) . . ?
F8A P2 F11A 86.8(16) . . ?
F7A P2 F11A 91.5(17) . . ?
F8A P2 F9A 90.7(12) . . ?
F7A P2 F9A 173.4(13) . . ?
F11A P2 F9A 94.8(17) . . ?
F8A P2 F12A 95.3(17) . . ?
F7A P2 F12A 88.6(18) . . ?
F11A P2 F12A 178(2) . . ?
F9A P2 F12A 85.1(18) . . ?
F8A P2 F10A 174.0(13) . . ?
F7A P2 F10A 89.6(13) . . ?
F11A P2 F10A 87.2(16) . . ?
F9A P2 F10A 88.6(13) . . ?
F12A P2 F10A 90.7(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(18) . ?
C1 C2 1.39(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.38(2) . ?
C2 C6 1.51(2) . ?
C3 C4 1.368(17) . ?
C3 C10 1.534(18) . ?
C4 C5 1.388(16) . ?
C4 H4A 0.9500 . ?
C5 N1 1.343(18) . ?
C5 C13 1.457(17) . ?
C6 C9 1.558(17) . ?
C6 C7 1.59(2) . ?
C6 H6A 1.0000 . ?
C7 C12 1.50(3) . ?
C7 C11 1.54(3) . ?
C7 C8 1.56(2) . ?
C8 C10 1.54(2) . ?
C8 C9 1.56(2) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.361(16) . ?
C13 C14 1.384(18) . ?
C14 C15 1.40(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.36(2) . ?
C15 C22 1.54(2) . ?
C16 C17 1.40(2) . ?
C16 C18 1.48(2) . ?
C17 N2 1.381(17) . ?
C17 H17A 0.9500 . ?
C18 C21 1.53(2) . ?
C18 C19 1.56(2) . ?
C18 H18A 1.0000 . ?
C19 C23 1.52(2) . ?
C19 C24 1.54(2) . ?
C19 C20 1.55(3) . ?
C20 C22 1.53(2) . ?
C20 C21 1.54(2) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N3 1.364(16) . ?
C25 C26 1.399(16) . ?
C25 C37 1.477(17) . ?
C26 C27 1.361(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.40(2) . ?
C27 C34 1.535(18) . ?
C28 C29 1.35(2) . ?
C28 C30 1.50(2) . ?
C29 N3 1.350(17) . ?
C29 H29A 0.9500 . ?
C30 C33 1.50(2) . ?
C30 C31 1.59(3) . ?
C30 H30A 1.0000 . ?
C31 C36 1.51(4) . ?
C31 C35 1.52(2) . ?
C31 C32 1.56(3) . ?
C32 C34 1.54(2) . ?
C32 C33 1.56(4) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N4 1.348(15) . ?
C37 C38 1.389(17) . ?
C38 C39 1.36(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.38(2) . ?
C39 C46 1.539(19) . ?
C40 C41 1.35(2) . ?
C40 C42 1.52(3) . ?
C41 N4 1.366(17) . ?
C41 H41A 0.9500 . ?
C42 C45 1.54(2) . ?
C42 C43 1.60(2) . ?
C42 H42A 1.0000 . ?
C43 C47 1.45(3) . ?
C43 C48 1.53(2) . ?
C43 C44 1.55(3) . ?
C44 C46 1.53(2) . ?
C44 C45 1.58(2) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N5 1.353(17) . ?
C49 C50 1.387(15) . ?
C49 C61 1.475(15) . ?
C50 C51 1.379(17) . ?
C50 H50A 0.9500 . ?
C51 C52 1.35(3) . ?
C51 C58 1.549(18) . ?
C52 C53 1.35(2) . ?
C52 C54 1.51(3) . ?
C53 N5 1.318(18) . ?
C53 H53A 0.9500 . ?
C54 C57 1.549(17) . ?
C54 C55 1.57(2) . ?
C54 H54A 1.0000 . ?
C55 C59 1.52(2) . ?
C55 C60 1.55(3) . ?
C55 C56 1.57(2) . ?
C56 C58 1.55(2) . ?
C56 C57 1.574(19) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N6 1.346(15) . ?
C61 C62 1.357(18) . ?
C62 C63 1.38(2) . ?
C62 H62A 0.9500 . ?
C63 C64 1.42(2) . ?
C63 C70 1.51(2) . ?
C64 C65 1.37(2) . ?
C64 C66 1.49(2) . ?
C65 N6 1.360(17) . ?
C65 H65A 0.9500 . ?
C66 C67 1.53(4) . ?
C66 C69 1.54(3) . ?
C66 H66A 1.0000 . ?
C67 C68 1.45(4) . ?
C67 C72 1.54(2) . ?
C67 C71 1.58(4) . ?
C68 C70 1.54(2) . ?
C68 C69 1.54(3) . ?
C68 H68A 1.0000 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70B 0.9900 . ?
C70 H70A 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72C 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72A 0.9800 . ?
F1 P1 1.571(18) . ?
F2 P1 1.575(18) . ?
F3 P1 1.576(17) . ?
F4 P1 1.566(18) . ?
F5 P1 1.599(13) . ?
F6 P1 1.604(13) . ?
F7A P2 1.527(19) . ?
F8A P2 1.513(17) . ?
F9A P2 1.57(2) . ?
F10A P2 1.586(19) . ?
F11A P2 1.56(2) . ?
F12A P2 1.58(3) . ?
N1 Os1 2.091(12) . ?
N2 Os1 2.034(13) . ?
N3 Os1 2.048(12) . ?
N4 Os1 2.033(12) . ?
N5 Os1 2.116(12) . ?
N6 Os1 2.064(13) . ?
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
N1 C1 C2 C3 -1(2) . . . . ?
N1 C1 C2 C6 -173.7(14) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C6 C2 C3 C4 178.0(13) . . . . ?
C1 C2 C3 C10 -173.5(14) . . . . ?
C6 C2 C3 C10 0(2) . . . . ?
C2 C3 C4 C5 -5.0(18) . . . . ?
C10 C3 C4 C5 173.1(11) . . . . ?
C3 C4 C5 N1 1.3(16) . . . . ?
C3 C4 C5 C13 -176.2(10) . . . . ?
C3 C2 C6 C9 46(2) . . . . ?
C1 C2 C6 C9 -140.4(16) . . . . ?
C3 C2 C6 C7 -46(2) . . . . ?
C1 C2 C6 C7 127.2(17) . . . . ?
C2 C6 C7 C12 -170.0(17) . . . . ?
C9 C6 C7 C12 86.7(18) . . . . ?
C2 C6 C7 C11 -43(2) . . . . ?
C9 C6 C7 C11 -146.0(17) . . . . ?
C2 C6 C7 C8 78.5(16) . . . . ?
C9 C6 C7 C8 -24.7(14) . . . . ?
C12 C7 C8 C10 167.6(19) . . . . ?
C11 C7 C8 C10 37(2) . . . . ?
C6 C7 C8 C10 -82.4(16) . . . . ?
C12 C7 C8 C9 -85(2) . . . . ?
C11 C7 C8 C9 143.8(17) . . . . ?
C6 C7 C8 C9 24.7(13) . . . . ?
C2 C6 C9 C8 -83.8(15) . . . . ?
C7 C6 C9 C8 24.7(14) . . . . ?
C10 C8 C9 C6 88.1(14) . . . . ?
C7 C8 C9 C6 -25.1(14) . . . . ?
C4 C3 C10 C8 -177.3(12) . . . . ?
C2 C3 C10 C8 0.7(18) . . . . ?
C7 C8 C10 C3 47.4(19) . . . . ?
C9 C8 C10 C3 -48.4(15) . . . . ?
N1 C5 C13 N2 -7.0(14) . . . . ?
C4 C5 C13 N2 170.6(10) . . . . ?
N1 C5 C13 C14 167.9(12) . . . . ?
C4 C5 C13 C14 -14.5(18) . . . . ?
N2 C13 C14 C15 -4(2) . . . . ?
C5 C13 C14 C15 -178.2(13) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C13 C14 C15 C22 173.8(17) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C22 C15 C16 C17 -170.6(18) . . . . ?
C14 C15 C16 C18 179.3(15) . . . . ?
C22 C15 C16 C18 2(3) . . . . ?
C15 C16 C17 N2 -4(2) . . . . ?
C18 C16 C17 N2 -176.2(14) . . . . ?
C15 C16 C18 C21 45(2) . . . . ?
C17 C16 C18 C21 -142.9(19) . . . . ?
C15 C16 C18 C19 -48(2) . . . . ?
C17 C16 C18 C19 124.3(19) . . . . ?
C16 C18 C19 C23 -39(3) . . . . ?
C21 C18 C19 C23 -144(2) . . . . ?
C16 C18 C19 C24 -173(2) . . . . ?
C21 C18 C19 C24 82(2) . . . . ?
C16 C18 C19 C20 78.4(18) . . . . ?
C21 C18 C19 C20 -27.2(15) . . . . ?
C23 C19 C20 C22 39(3) . . . . ?
C24 C19 C20 C22 167(2) . . . . ?
C18 C19 C20 C22 -82(2) . . . . ?
C23 C19 C20 C21 148.3(19) . . . . ?
C24 C19 C20 C21 -84(2) . . . . ?
C18 C19 C20 C21 26.9(15) . . . . ?
C16 C18 C21 C20 -81.6(16) . . . . ?
C19 C18 C21 C20 27.3(15) . . . . ?
C22 C20 C21 C18 86(2) . . . . ?
C19 C20 C21 C18 -27.5(15) . . . . ?
C21 C20 C22 C15 -47(3) . . . . ?
C19 C20 C22 C15 48(3) . . . . ?
C16 C15 C22 C20 -1(3) . . . . ?
C14 C15 C22 C20 -178(2) . . . . ?
N3 C25 C26 C27 -1(2) . . . . ?
C37 C25 C26 C27 -179.2(13) . . . . ?
C25 C26 C27 C28 -4(2) . . . . ?
C25 C26 C27 C34 172.7(15) . . . . ?
C26 C27 C28 C29 6(3) . . . . ?
C34 C27 C28 C29 -170.1(17) . . . . ?
C26 C27 C28 C30 -177.6(15) . . . . ?
C34 C27 C28 C30 6(3) . . . . ?
C27 C28 C29 N3 -5(3) . . . . ?
C30 C28 C29 N3 179.5(16) . . . . ?
C29 C28 C30 C33 -142(2) . . . . ?
C27 C28 C30 C33 42(2) . . . . ?
C29 C28 C30 C31 126(2) . . . . ?
C27 C28 C30 C31 -50(2) . . . . ?
C28 C30 C31 C36 -42(2) . . . . ?
C33 C30 C31 C36 -148.9(19) . . . . ?
C28 C30 C31 C35 -169.7(19) . . . . ?
C33 C30 C31 C35 83(2) . . . . ?
C28 C30 C31 C32 80.5(16) . . . . ?
C33 C30 C31 C32 -26.2(14) . . . . ?
C36 C31 C32 C34 38(3) . . . . ?
C35 C31 C32 C34 166(2) . . . . ?
C30 C31 C32 C34 -84(2) . . . . ?
C36 C31 C32 C33 147.5(18) . . . . ?
C35 C31 C32 C33 -85(2) . . . . ?
C30 C31 C32 C33 25.1(13) . . . . ?
C28 C30 C33 C32 -80.6(16) . . . . ?
C31 C30 C33 C32 26.1(14) . . . . ?
C34 C32 C33 C30 85.4(16) . . . . ?
C31 C32 C33 C30 -26.6(13) . . . . ?
C26 C27 C34 C32 179.7(18) . . . . ?
C28 C27 C34 C32 -4(3) . . . . ?
C31 C32 C34 C27 49(3) . . . . ?
C33 C32 C34 C27 -45(2) . . . . ?
N3 C25 C37 N4 -11.1(17) . . . . ?
C26 C25 C37 N4 167.3(13) . . . . ?
N3 C25 C37 C38 166.5(13) . . . . ?
C26 C25 C37 C38 -15(2) . . . . ?
N4 C37 C38 C39 -2(2) . . . . ?
C25 C37 C38 C39 -179.4(13) . . . . ?
C37 C38 C39 C40 -1(3) . . . . ?
C37 C38 C39 C46 172.2(16) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C46 C39 C40 C41 -172.6(19) . . . . ?
C38 C39 C40 C42 -177.5(17) . . . . ?
C46 C39 C40 C42 9(3) . . . . ?
C39 C40 C41 N4 3(3) . . . . ?
C42 C40 C41 N4 -178.8(17) . . . . ?
C41 C40 C42 C45 -138(2) . . . . ?
C39 C40 C42 C45 41(3) . . . . ?
C41 C40 C42 C43 130(2) . . . . ?
C39 C40 C42 C43 -51(3) . . . . ?
C40 C42 C43 C47 -42(2) . . . . ?
C45 C42 C43 C47 -147.7(18) . . . . ?
C40 C42 C43 C48 -170.2(19) . . . . ?
C45 C42 C43 C48 84(2) . . . . ?
C40 C42 C43 C44 78.3(16) . . . . ?
C45 C42 C43 C44 -27.3(13) . . . . ?
C47 C43 C44 C46 34(3) . . . . ?
C48 C43 C44 C46 167.8(19) . . . . ?
C42 C43 C44 C46 -84.4(19) . . . . ?
C47 C43 C44 C45 145.2(17) . . . . ?
C48 C43 C44 C45 -81.2(19) . . . . ?
C42 C43 C44 C45 26.6(12) . . . . ?
C40 C42 C45 C44 -79.4(16) . . . . ?
C43 C42 C45 C44 26.7(13) . . . . ?
C46 C44 C45 C42 87.0(15) . . . . ?
C43 C44 C45 C42 -27.7(13) . . . . ?
C43 C44 C46 C39 51(2) . . . . ?
C45 C44 C46 C39 -46(2) . . . . ?
C38 C39 C46 C44 -179.8(17) . . . . ?
C40 C39 C46 C44 -6(3) . . . . ?
N5 C49 C50 C51 0.3(16) . . . . ?
C61 C49 C50 C51 -177.0(10) . . . . ?
C49 C50 C51 C52 -3.1(19) . . . . ?
C49 C50 C51 C58 172.3(11) . . . . ?
C50 C51 C52 C53 3(3) . . . . ?
C58 C51 C52 C53 -172.4(15) . . . . ?
C50 C51 C52 C54 178.9(13) . . . . ?
C58 C51 C52 C54 3(2) . . . . ?
C51 C52 C53 N5 0(3) . . . . ?
C54 C52 C53 N5 -175.9(14) . . . . ?
C53 C52 C54 C57 -139.4(17) . . . . ?
C51 C52 C54 C57 45(2) . . . . ?
C53 C52 C54 C55 127.0(18) . . . . ?
C51 C52 C54 C55 -49(2) . . . . ?
C52 C54 C55 C59 -42(2) . . . . ?
C57 C54 C55 C59 -147.4(17) . . . . ?
C52 C54 C55 C60 -169.3(17) . . . . ?
C57 C54 C55 C60 85.0(17) . . . . ?
C52 C54 C55 C56 80.6(15) . . . . ?
C57 C54 C55 C56 -25.1(13) . . . . ?
C59 C55 C56 C58 39(2) . . . . ?
C60 C55 C56 C58 165.0(17) . . . . ?
C54 C55 C56 C58 -82.5(15) . . . . ?
C59 C55 C56 C57 146.0(17) . . . . ?
C60 C55 C56 C57 -87.7(18) . . . . ?
C54 C55 C56 C57 24.7(13) . . . . ?
C52 C54 C57 C56 -83.1(16) . . . . ?
C55 C54 C57 C56 25.1(14) . . . . ?
C58 C56 C57 C54 85.7(14) . . . . ?
C55 C56 C57 C54 -25.0(13) . . . . ?
C55 C56 C58 C51 47.9(17) . . . . ?
C57 C56 C58 C51 -46.0(16) . . . . ?
C52 C51 C58 C56 -2.5(19) . . . . ?
C50 C51 C58 C56 -177.9(12) . . . . ?
N5 C49 C61 N6 -8.4(15) . . . . ?
C50 C49 C61 N6 169.0(10) . . . . ?
N5 C49 C61 C62 168.4(12) . . . . ?
C50 C49 C61 C62 -14.3(18) . . . . ?
N6 C61 C62 C63 -2(2) . . . . ?
C49 C61 C62 C63 -178.0(13) . . . . ?
C61 C62 C63 C64 -3(2) . . . . ?
C61 C62 C63 C70 172.9(17) . . . . ?
C62 C63 C64 C65 4(3) . . . . ?
C70 C63 C64 C65 -171.8(17) . . . . ?
C62 C63 C64 C66 -179.3(15) . . . . ?
C70 C63 C64 C66 5(3) . . . . ?
C63 C64 C65 N6 -1(2) . . . . ?
C66 C64 C65 N6 -177.6(15) . . . . ?
C65 C64 C66 C67 129(2) . . . . ?
C63 C64 C66 C67 -47(2) . . . . ?
C65 C64 C66 C69 -138.9(19) . . . . ?
C63 C64 C66 C69 45(2) . . . . ?
C64 C66 C67 C68 77(2) . . . . ?
C69 C66 C67 C68 -29.1(17) . . . . ?
C64 C66 C67 C72 -166(2) . . . . ?
C69 C66 C67 C72 87(3) . . . . ?
C64 C66 C67 C71 -42(3) . . . . ?
C69 C66 C67 C71 -148(2) . . . . ?
C66 C67 C68 C70 -83(3) . . . . ?
C72 C67 C68 C70 163(3) . . . . ?
C71 C67 C68 C70 36(3) . . . . ?
C66 C67 C68 C69 29.0(17) . . . . ?
C72 C67 C68 C69 -85(3) . . . . ?
C71 C67 C68 C69 148(2) . . . . ?
C67 C68 C69 C66 -28.9(16) . . . . ?
C70 C68 C69 C66 88(2) . . . . ?
C64 C66 C69 C68 -82.1(17) . . . . ?
C67 C66 C69 C68 27.4(15) . . . . ?
C62 C63 C70 C68 -179(2) . . . . ?
C64 C63 C70 C68 -4(3) . . . . ?
C67 C68 C70 C63 50(3) . . . . ?
C69 C68 C70 C63 -48(3) . . . . ?
C2 C1 N1 C5 -3.2(19) . . . . ?
C2 C1 N1 Os1 171.0(11) . . . . ?
C4 C5 N1 C1 2.9(17) . . . . ?
C13 C5 N1 C1 -179.4(10) . . . . ?
C4 C5 N1 Os1 -171.8(8) . . . . ?
C13 C5 N1 Os1 6.0(12) . . . . ?
C14 C13 N2 C17 6.3(17) . . . . ?
C5 C13 N2 C17 -178.7(10) . . . . ?
C14 C13 N2 Os1 -170.3(10) . . . . ?
C5 C13 N2 Os1 4.8(12) . . . . ?
C16 C17 N2 C13 -2.7(18) . . . . ?
C16 C17 N2 Os1 173.5(12) . . . . ?
C28 C29 N3 C25 0(2) . . . . ?
C28 C29 N3 Os1 171.7(14) . . . . ?
C26 C25 N3 C29 3(2) . . . . ?
C37 C25 N3 C29 -178.8(12) . . . . ?
C26 C25 N3 Os1 -169.7(10) . . . . ?
C37 C25 N3 Os1 8.8(15) . . . . ?
C38 C37 N4 C41 5(2) . . . . ?
C25 C37 N4 C41 -176.9(12) . . . . ?
C38 C37 N4 Os1 -169.2(11) . . . . ?
C25 C37 N4 Os1 8.4(15) . . . . ?
C40 C41 N4 C37 -6(2) . . . . ?
C40 C41 N4 Os1 168.4(16) . . . . ?
C52 C53 N5 C49 -3(2) . . . . ?
C52 C53 N5 Os1 170.9(12) . . . . ?
C50 C49 N5 C53 2.6(16) . . . . ?
C61 C49 N5 C53 -179.8(10) . . . . ?
C50 C49 N5 Os1 -171.6(8) . . . . ?
C61 C49 N5 Os1 6.0(12) . . . . ?
C62 C61 N6 C65 4.4(18) . . . . ?
C49 C61 N6 C65 -178.8(10) . . . . ?
C62 C61 N6 Os1 -170.1(10) . . . . ?
C49 C61 N6 Os1 6.6(13) . . . . ?
C64 C65 N6 C61 -2.9(19) . . . . ?
C64 C65 N6 Os1 171.2(12) . . . . ?
C37 N4 Os1 N2 -99.0(11) . . . . ?
C41 N4 Os1 N2 87.0(12) . . . . ?
C37 N4 Os1 N3 -3.0(10) . . . . ?
C41 N4 Os1 N3 -177.1(14) . . . . ?
C37 N4 Os1 N6 86.7(11) . . . . ?
C41 N4 Os1 N6 -87.3(12) . . . . ?
C37 N4 Os1 N1 -177.1(11) . . . . ?
C41 N4 Os1 N1 8.8(13) . . . . ?
C37 N4 Os1 N5 35(5) . . . . ?
C41 N4 Os1 N5 -139(4) . . . . ?
C13 N2 Os1 N4 -96.0(9) . . . . ?
C17 N2 Os1 N4 87.8(10) . . . . ?
C13 N2 Os1 N3 -174.2(9) . . . . ?
C17 N2 Os1 N3 9.6(10) . . . . ?
C13 N2 Os1 N6 47(4) . . . . ?
C17 N2 Os1 N6 -129(3) . . . . ?
C13 N2 Os1 N1 -1.3(8) . . . . ?
C17 N2 Os1 N1 -177.5(11) . . . . ?
C13 N2 Os1 N5 90.7(9) . . . . ?
C17 N2 Os1 N5 -85.5(10) . . . . ?
C29 N3 Os1 N4 -175.2(13) . . . . ?
C25 N3 Os1 N4 -3.5(10) . . . . ?
C29 N3 Os1 N2 -84.8(12) . . . . ?
C25 N3 Os1 N2 86.9(10) . . . . ?
C29 N3 Os1 N6 88.9(12) . . . . ?
C25 N3 Os1 N6 -99.4(10) . . . . ?
C29 N3 Os1 N1 -135(4) . . . . ?
C25 N3 Os1 N1 37(5) . . . . ?
C29 N3 Os1 N5 10.5(13) . . . . ?
C25 N3 Os1 N5 -177.7(11) . . . . ?
C61 N6 Os1 N4 -175.4(9) . . . . ?
C65 N6 Os1 N4 10.5(10) . . . . ?
C61 N6 Os1 N2 42(4) . . . . ?
C65 N6 Os1 N2 -132(3) . . . . ?
C61 N6 Os1 N3 -97.3(9) . . . . ?
C65 N6 Os1 N3 88.6(10) . . . . ?
C61 N6 Os1 N1 89.1(9) . . . . ?
C65 N6 Os1 N1 -85.0(10) . . . . ?
C61 N6 Os1 N5 -2.9(8) . . . . ?
C65 N6 Os1 N5 -176.9(10) . . . . ?
C1 N1 Os1 N4 -86.6(10) . . . . ?
C5 N1 Os1 N4 88.0(9) . . . . ?
C1 N1 Os1 N2 -177.3(11) . . . . ?
C5 N1 Os1 N2 -2.7(8) . . . . ?
C1 N1 Os1 N3 -126(4) . . . . ?
C5 N1 Os1 N3 49(5) . . . . ?
C1 N1 Os1 N6 9.9(10) . . . . ?
C5 N1 Os1 N6 -175.5(9) . . . . ?
C1 N1 Os1 N5 88.4(10) . . . . ?
C5 N1 Os1 N5 -97.0(9) . . . . ?
C53 N5 Os1 N4 -123(4) . . . . ?
C49 N5 Os1 N4 51(5) . . . . ?
C53 N5 Os1 N2 10.7(10) . . . . ?
C49 N5 Os1 N2 -175.1(8) . . . . ?
C53 N5 Os1 N3 -85.9(10) . . . . ?
C49 N5 Os1 N3 88.3(9) . . . . ?
C53 N5 Os1 N6 -176.0(11) . . . . ?
C49 N5 Os1 N6 -1.8(7) . . . . ?
C53 N5 Os1 N1 89.0(10) . . . . ?
C49 N5 Os1 N1 -96.9(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152270
