#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014973.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_7014973
loop_
_publ_author_name
'Chen, Gui'
'Man, Wai-Lun'
'Yiu, Shek-Man'
'Wong, Tsz-Wing'
'Szeto, Lap'
'Wong, Wing-Tak'
'Lau, Tai-Chu'
_publ_section_title
;
 Binuclear (salen)osmium phosphinidine and phosphiniminato complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1938
_journal_page_last               1944
_journal_paper_doi               10.1039/c0dt01367f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C81.75 H80 Cl3.5 F12 N8 O4.25 Os2 P4'
_chemical_formula_weight         2098.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6675(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.63349(15)
_cell_length_b                   23.90315(17)
_cell_length_c                   15.89060(13)
_cell_measurement_reflns_used    41251
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      71.4822
_cell_measurement_theta_min      3.4327
_cell_volume                     8216.61(11)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59907
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    8.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         13910
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0333P)²+36.9282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                12153
_reflns_number_total             13910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01367F.TXT
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C81.75 H80 Cl3.50 F12 N8 O4.25 Os2 P4'
_cod_database_code               7014973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.206472(9) -0.037266(8) 0.222876(13) 0.02223(6) Uani 1 1 d . . .
Os2 Os 0.369627(9) 0.076047(8) -0.105898(14) 0.02355(6) Uani 1 1 d . A .
P1 P 0.13864(6) -0.11876(5) 0.36773(8) 0.0299(3) Uani 1 1 d . . .
P2 P 0.47098(5) 0.10694(5) -0.25640(8) 0.0220(2) Uani 1 1 d . A .
P3 P 0.34151(8) 0.20322(6) 0.24597(10) 0.0446(4) Uani 1 1 d . . .
P4 P 0.07852(7) 0.01389(8) 0.83675(10) 0.0444(4) Uani 1 1 d . . .
F1 F 0.4076(3) 0.1784(2) 0.2318(4) 0.127(3) Uani 1 1 d . . .
F2 F 0.3529(3) 0.24302(19) 0.1679(3) 0.0904(16) Uani 1 1 d . . .
F3 F 0.3717(2) 0.2493(2) 0.3063(3) 0.0940(17) Uani 1 1 d . . .
F4 F 0.3326(3) 0.1655(3) 0.3258(3) 0.1067(19) Uani 1 1 d . . .
F5 F 0.3122(4) 0.1577(2) 0.1874(3) 0.122(2) Uani 1 1 d . . .
F6 F 0.27615(19) 0.2287(2) 0.2594(3) 0.0828(15) Uani 1 1 d . . .
F7 F 0.0839(3) -0.0484(2) 0.8088(4) 0.111(2) Uani 1 1 d . . .
F8 F 0.1129(2) 0.0361(3) 0.7562(3) 0.118(3) Uani 1 1 d . . .
F9 F 0.01451(15) 0.01731(17) 0.7851(2) 0.0546(10) Uani 1 1 d . . .
F10 F 0.04278(19) -0.0033(2) 0.9185(3) 0.0756(13) Uani 1 1 d . . .
F11 F 0.14223(17) 0.0107(2) 0.8868(3) 0.0757(14) Uani 1 1 d . . .
F12 F 0.0713(3) 0.0771(2) 0.8658(4) 0.0957(17) Uani 1 1 d . . .
O2 O 0.20209(14) -0.11586(13) 0.17591(19) 0.0218(7) Uani 1 1 d . . .
O1 O 0.28107(15) -0.05904(14) 0.2927(2) 0.0268(7) Uani 1 1 d . . .
O4 O 0.37575(15) 0.00211(13) -0.1655(2) 0.0261(7) Uani 1 1 d . . .
O3 O 0.45486(14) 0.06342(13) -0.0553(2) 0.0246(7) Uani 1 1 d . . .
N2 N 0.13508(17) -0.01018(16) 0.1530(3) 0.0244(9) Uani 1 1 d . . .
N1 N 0.20555(19) 0.04061(17) 0.2680(3) 0.0279(9) Uani 1 1 d . . .
N5 N 0.1500(2) -0.05984(18) 0.3214(3) 0.0315(10) Uani 1 1 d . . .
H5N H 0.1281 -0.0320 0.3417 0.038 Uiso 1 1 calc R . .
N7 N 0.26469(17) -0.01297(16) 0.1268(3) 0.0239(8) Uani 1 1 d . A .
N4 N 0.28556(18) 0.09241(18) -0.1531(3) 0.0307(10) Uani 1 1 d . . .
N3 N 0.35708(19) 0.14844(17) -0.0459(3) 0.0283(9) Uani 1 1 d . . .
N6 N 0.40665(18) 0.11626(16) -0.2082(3) 0.0263(9) Uani 1 1 d . . .
H6N H 0.3834 0.1431 -0.2292 0.032 Uiso 1 1 calc R A .
N8 N 0.33047(18) 0.03402(16) -0.0062(3) 0.0257(9) Uani 1 1 d . . .
C20 C 0.1609(2) -0.1330(2) 0.1191(3) 0.0252(10) Uani 1 1 d . . .
C19 C 0.1625(2) -0.1897(2) 0.0961(3) 0.0317(12) Uani 1 1 d . . .
H19A H 0.1926 -0.2134 0.1215 0.038 Uiso 1 1 calc R . .
C18 C 0.1220(3) -0.2120(2) 0.0382(4) 0.0446(15) Uani 1 1 d . . .
H18A H 0.1247 -0.2505 0.0238 0.053 Uiso 1 1 calc R . .
C17 C 0.0771(3) -0.1787(3) 0.0005(4) 0.0511(17) Uani 1 1 d . . .
H17A H 0.0489 -0.1941 -0.0394 0.061 Uiso 1 1 calc R . .
C16 C 0.0739(3) -0.1232(3) 0.0214(4) 0.0448(15) Uani 1 1 d . . .
H16A H 0.0433 -0.1006 -0.0050 0.054 Uiso 1 1 calc R . .
C15 C 0.1146(2) -0.0983(2) 0.0814(3) 0.0272(11) Uani 1 1 d . . .
C14 C 0.1042(2) -0.0400(2) 0.0995(3) 0.0284(11) Uani 1 1 d . . .
H14A H 0.0718 -0.0219 0.0693 0.034 Uiso 1 1 calc R . .
C13 C 0.1180(3) 0.0488(2) 0.1725(5) 0.0502(17) Uani 1 1 d . . .
H13A H 0.0868 0.0448 0.2181 0.060 Uiso 1 1 calc R . .
C12 C 0.0844(3) 0.0811(2) 0.1068(4) 0.0471(16) Uani 1 1 d . . .
H12A H 0.0455 0.0615 0.0921 0.057 Uiso 1 1 calc R . .
H12B H 0.1099 0.0828 0.0556 0.057 Uiso 1 1 calc R . .
C11 C 0.0695(3) 0.1401(3) 0.1351(6) 0.069(2) Uani 1 1 d . . .
H11A H 0.0604 0.1629 0.0844 0.083 Uiso 1 1 calc R . .
H11B H 0.0311 0.1387 0.1685 0.083 Uiso 1 1 calc R . .
C10 C 0.1165(4) 0.1694(3) 0.1849(6) 0.077(3) Uani 1 1 d . . .
H10A H 0.0962 0.2008 0.2144 0.093 Uiso 1 1 calc R . .
H10B H 0.1468 0.1857 0.1458 0.093 Uiso 1 1 calc R . .
C9 C 0.1515(3) 0.1351(2) 0.2498(4) 0.0436(14) Uani 1 1 d . . .
H9A H 0.1894 0.1553 0.2675 0.052 Uiso 1 1 calc R . .
H9B H 0.1256 0.1296 0.3000 0.052 Uiso 1 1 calc R . .
C8 C 0.1688(3) 0.0792(2) 0.2140(5) 0.0546(18) Uani 1 1 d . . .
H8A H 0.1974 0.0886 0.1669 0.066 Uiso 1 1 calc R . .
C7 C 0.2381(2) 0.0582(2) 0.3319(3) 0.0316(12) Uani 1 1 d . . .
H7A H 0.2332 0.0961 0.3483 0.038 Uiso 1 1 calc R . .
C6 C 0.2808(2) 0.0246(2) 0.3797(3) 0.0328(12) Uani 1 1 d . . .
C5 C 0.3075(3) 0.0503(3) 0.4529(4) 0.0465(15) Uani 1 1 d . . .
H5A H 0.2952 0.0872 0.4675 0.056 Uiso 1 1 calc R . .
C4 C 0.3497(3) 0.0237(3) 0.5020(4) 0.0519(17) Uani 1 1 d . . .
H4A H 0.3670 0.0417 0.5501 0.062 Uiso 1 1 calc R . .
C3 C 0.3676(3) -0.0306(3) 0.4809(4) 0.0440(15) Uani 1 1 d . . .
H3A H 0.3971 -0.0495 0.5152 0.053 Uiso 1 1 calc R . .
C2 C 0.3435(2) -0.0568(2) 0.4118(3) 0.0335(12) Uani 1 1 d . . .
H2A H 0.3566 -0.0938 0.3990 0.040 Uiso 1 1 calc R . .
C1 C 0.2998(2) -0.0307(2) 0.3594(3) 0.0271(11) Uani 1 1 d . . .
C41 C 0.2079(2) -0.1565(2) 0.3974(3) 0.0311(11) Uani 1 1 d . . .
C42 C 0.2459(2) -0.1793(2) 0.3375(3) 0.0322(12) Uani 1 1 d . . .
H42A H 0.2366 -0.1739 0.2795 0.039 Uiso 1 1 calc R . .
C43 C 0.2976(3) -0.2101(2) 0.3610(4) 0.0353(12) Uani 1 1 d . . .
H43A H 0.3235 -0.2257 0.3193 0.042 Uiso 1 1 calc R . .
C44 C 0.3113(3) -0.2181(2) 0.4451(4) 0.0379(13) Uani 1 1 d . . .
H44A H 0.3464 -0.2396 0.4613 0.046 Uiso 1 1 calc R . .
C45 C 0.2742(3) -0.1950(2) 0.5054(4) 0.0386(13) Uani 1 1 d . . .
H45A H 0.2843 -0.2002 0.5632 0.046 Uiso 1 1 calc R . .
C46 C 0.2225(3) -0.1644(2) 0.4832(3) 0.0337(12) Uani 1 1 d . . .
H46A H 0.1970 -0.1487 0.5254 0.040 Uiso 1 1 calc R . .
C47 C 0.0973(3) -0.1038(3) 0.4632(4) 0.0392(13) Uani 1 1 d . . .
C52 C 0.0518(3) -0.1402(3) 0.4911(4) 0.0521(16) Uani 1 1 d . . .
H52A H 0.0412 -0.1726 0.4595 0.063 Uiso 1 1 calc R . .
C51 C 0.0220(4) -0.1283(4) 0.5665(5) 0.073(2) Uani 1 1 d . . .
H51A H -0.0085 -0.1532 0.5870 0.087 Uiso 1 1 calc R . .
C50 C 0.0366(4) -0.0810(4) 0.6111(5) 0.074(2) Uani 1 1 d . . .
H50A H 0.0156 -0.0732 0.6620 0.089 Uiso 1 1 calc R . .
C49 C 0.0809(4) -0.0446(4) 0.5836(5) 0.067(2) Uani 1 1 d . . .
H49A H 0.0908 -0.0120 0.6152 0.080 Uiso 1 1 calc R . .
C48 C 0.1112(3) -0.0560(3) 0.5090(4) 0.0543(17) Uani 1 1 d . . .
H48A H 0.1417 -0.0308 0.4891 0.065 Uiso 1 1 calc R . .
C53 C 0.0917(2) -0.1669(2) 0.3078(3) 0.0337(12) Uani 1 1 d . . .
C54 C 0.0456(3) -0.1444(3) 0.2561(4) 0.0432(14) Uani 1 1 d . . .
H54A H 0.0410 -0.1050 0.2512 0.052 Uiso 1 1 calc R . .
C55 C 0.0066(3) -0.1798(3) 0.2122(4) 0.0565(18) Uani 1 1 d . . .
H55A H -0.0250 -0.1647 0.1768 0.068 Uiso 1 1 calc R . .
C56 C 0.0132(3) -0.2375(3) 0.2194(4) 0.0596(19) Uani 1 1 d . . .
H56A H -0.0141 -0.2617 0.1895 0.072 Uiso 1 1 calc R . .
C57 C 0.0592(3) -0.2594(3) 0.2699(5) 0.0525(17) Uani 1 1 d . . .
H57A H 0.0639 -0.2989 0.2741 0.063 Uiso 1 1 calc R . .
C58 C 0.0986(3) -0.2247(2) 0.3144(4) 0.0409(14) Uani 1 1 d . . .
H58A H 0.1302 -0.2401 0.3494 0.049 Uiso 1 1 calc R . .
C40 C 0.3390(2) -0.0127(2) -0.2286(3) 0.0304(11) Uani 1 1 d . . .
C39 C 0.3556(3) -0.0615(2) -0.2733(4) 0.0373(13) Uani 1 1 d . . .
H39A H 0.3916 -0.0815 -0.2568 0.045 Uiso 1 1 calc R . .
C38 C 0.3206(3) -0.0805(3) -0.3402(4) 0.0516(16) Uani 1 1 d . . .
H38A H 0.3332 -0.1130 -0.3701 0.062 Uiso 1 1 calc R . .
C37 C 0.2661(3) -0.0522(3) -0.3648(5) 0.0597(19) Uani 1 1 d . . .
H37A H 0.2415 -0.0658 -0.4103 0.072 Uiso 1 1 calc R . .
C36 C 0.2495(3) -0.0057(3) -0.3228(4) 0.0539(17) Uani 1 1 d . . .
H36A H 0.2129 0.0132 -0.3401 0.065 Uiso 1 1 calc R . .
C35 C 0.2839(2) 0.0164(2) -0.2538(4) 0.0364(13) Uani 1 1 d . . .
C34 C 0.2591(2) 0.0649(2) -0.2133(4) 0.0359(13) Uani 1 1 d . . .
H34A H 0.2199 0.0778 -0.2324 0.043 Uiso 1 1 calc R . .
C28A C 0.2986(5) 0.1775(4) -0.0738(7) 0.033(2) Uani 0.60 1 d PDU A 1
H28A H 0.3088 0.2008 -0.1240 0.039 Uiso 0.60 1 calc PR A 1
C29A C 0.2697(7) 0.2159(6) -0.0091(11) 0.044(3) Uani 0.60 1 d PDU A 1
H29A H 0.3000 0.2446 0.0092 0.053 Uiso 0.60 1 calc PR A 1
H29B H 0.2572 0.1941 0.0408 0.053 Uiso 0.60 1 calc PR A 1
C30A C 0.2129(7) 0.2441(6) -0.0497(9) 0.055(4) Uani 0.60 1 d PDU A 1
H30A H 0.1928 0.2686 -0.0078 0.067 Uiso 0.60 1 calc PR A 1
H30B H 0.2263 0.2679 -0.0971 0.067 Uiso 0.60 1 calc PR A 1
C31A C 0.1672(7) 0.2019(6) -0.0813(10) 0.057(4) Uani 0.60 1 d PDU A 1
H31A H 0.1312 0.2216 -0.1063 0.069 Uiso 0.60 1 calc PR A 1
H31B H 0.1524 0.1794 -0.0334 0.069 Uiso 0.60 1 calc PR A 1
C32A C 0.1956(6) 0.1620(6) -0.1489(8) 0.040(3) Uani 0.60 1 d PDU A 1
H32A H 0.1651 0.1336 -0.1676 0.048 Uiso 0.60 1 calc PR A 1
H32B H 0.2097 0.1833 -0.1985 0.048 Uiso 0.60 1 calc PR A 1
C33A C 0.2511(4) 0.1341(4) -0.1020(7) 0.034(2) Uani 0.60 1 d PDU A 1
H33A H 0.2351 0.1148 -0.0509 0.040 Uiso 0.60 1 calc PR A 1
C28B C 0.2917(10) 0.1665(7) -0.0428(11) 0.039(4) Uani 0.40 1 d PDU A 2
H28B H 0.2711 0.1427 0.0003 0.047 Uiso 0.40 1 calc PR A 2
C29B C 0.2767(11) 0.2269(9) -0.0216(19) 0.045(5) Uani 0.40 1 d PDU A 2
H29C H 0.2956 0.2520 -0.0637 0.053 Uiso 0.40 1 calc PR A 2
H29D H 0.2946 0.2363 0.0343 0.053 Uiso 0.40 1 calc PR A 2
C30B C 0.2067(9) 0.2366(10) -0.0206(13) 0.050(5) Uani 0.40 1 d PDU A 2
H30C H 0.1986 0.2771 -0.0135 0.060 Uiso 0.40 1 calc PR A 2
H30D H 0.1892 0.2169 0.0285 0.060 Uiso 0.40 1 calc PR A 2
C31B C 0.1738(12) 0.2161(8) -0.1010(15) 0.058(5) Uani 0.40 1 d PDU A 2
H31C H 0.1285 0.2169 -0.0930 0.069 Uiso 0.40 1 calc PR A 2
H31D H 0.1838 0.2412 -0.1485 0.069 Uiso 0.40 1 calc PR A 2
C32B C 0.1943(9) 0.1565(9) -0.1215(15) 0.049(5) Uani 0.40 1 d PDU A 2
H32C H 0.1794 0.1311 -0.0770 0.058 Uiso 0.40 1 calc PR A 2
H32D H 0.1748 0.1449 -0.1753 0.058 Uiso 0.40 1 calc PR A 2
C33B C 0.2640(8) 0.1503(7) -0.1285(11) 0.042(4) Uani 0.40 1 d PDU A 2
H33B H 0.2790 0.1775 -0.1715 0.051 Uiso 0.40 1 calc PR A 2
C27 C 0.3979(2) 0.17230(19) 0.0038(3) 0.0279(11) Uani 1 1 d . A .
H27A H 0.3866 0.2069 0.0286 0.033 Uiso 1 1 calc R . .
C26 C 0.4581(2) 0.1508(2) 0.0240(3) 0.0291(11) Uani 1 1 d . . .
C25 C 0.4949(3) 0.1849(2) 0.0778(3) 0.0362(13) Uani 1 1 d . A .
H25A H 0.4784 0.2194 0.0970 0.043 Uiso 1 1 calc R . .
C24 C 0.5532(3) 0.1697(2) 0.1028(4) 0.0396(13) Uani 1 1 d . . .
H24A H 0.5767 0.1932 0.1393 0.048 Uiso 1 1 calc R A .
C23 C 0.5779(3) 0.1190(2) 0.0739(3) 0.0342(12) Uani 1 1 d . A .
H23A H 0.6186 0.1084 0.0902 0.041 Uiso 1 1 calc R . .
C22 C 0.5433(2) 0.0847(2) 0.0221(3) 0.0295(11) Uani 1 1 d . . .
H22A H 0.5604 0.0501 0.0043 0.035 Uiso 1 1 calc R A .
C21 C 0.4837(2) 0.09946(19) -0.0050(3) 0.0256(10) Uani 1 1 d . A .
C71 C 0.4904(2) 0.03481(19) -0.2764(3) 0.0240(10) Uani 1 1 d . . .
C76 C 0.5079(2) -0.0011(2) -0.2112(3) 0.0264(10) Uani 1 1 d . A .
H76A H 0.5072 0.0116 -0.1546 0.032 Uiso 1 1 calc R . .
C75 C 0.5263(2) -0.0550(2) -0.2290(3) 0.0299(11) Uani 1 1 d . . .
H75A H 0.5374 -0.0796 -0.1843 0.036 Uiso 1 1 calc R A .
C74 C 0.5285(3) -0.0739(2) -0.3121(3) 0.0346(12) Uani 1 1 d . A .
H74A H 0.5422 -0.1107 -0.3242 0.041 Uiso 1 1 calc R . .
C73 C 0.5109(3) -0.0388(2) -0.3761(4) 0.0388(13) Uani 1 1 d . . .
H73A H 0.5118 -0.0516 -0.4326 0.047 Uiso 1 1 calc R A .
C72 C 0.4916(2) 0.0154(2) -0.3591(3) 0.0308(11) Uani 1 1 d . A .
H72A H 0.4791 0.0394 -0.4039 0.037 Uiso 1 1 calc R . .
C65 C 0.4664(2) 0.14050(19) -0.3577(3) 0.0259(10) Uani 1 1 d . . .
C66 C 0.4098(3) 0.1476(2) -0.3992(3) 0.0330(12) Uani 1 1 d . A .
H66A H 0.3723 0.1386 -0.3717 0.040 Uiso 1 1 calc R . .
C67 C 0.4085(3) 0.1680(2) -0.4815(4) 0.0391(14) Uani 1 1 d . . .
H67A H 0.3701 0.1734 -0.5098 0.047 Uiso 1 1 calc R A .
C68 C 0.4627(3) 0.1803(2) -0.5216(3) 0.0402(14) Uani 1 1 d . A .
H68A H 0.4614 0.1938 -0.5778 0.048 Uiso 1 1 calc R . .
C69 C 0.5181(3) 0.1734(2) -0.4818(4) 0.0427(14) Uani 1 1 d . . .
H69A H 0.5553 0.1816 -0.5105 0.051 Uiso 1 1 calc R A .
C70 C 0.5205(3) 0.1543(2) -0.3992(3) 0.0332(12) Uani 1 1 d . A .
H70A H 0.5592 0.1506 -0.3710 0.040 Uiso 1 1 calc R . .
C59 C 0.5370(2) 0.1374(2) -0.2038(3) 0.0258(10) Uani 1 1 d . . .
C60 C 0.5951(2) 0.1129(2) -0.2038(3) 0.0276(11) Uani 1 1 d . A .
H60A H 0.6008 0.0774 -0.2296 0.033 Uiso 1 1 calc R . .
C61 C 0.6449(2) 0.1399(2) -0.1663(3) 0.0351(12) Uani 1 1 d . . .
H61A H 0.6846 0.1227 -0.1660 0.042 Uiso 1 1 calc R A .
C62 C 0.6374(3) 0.1908(3) -0.1300(4) 0.0537(18) Uani 1 1 d . A .
H62A H 0.6718 0.2094 -0.1051 0.064 Uiso 1 1 calc R . .
C63 C 0.5797(3) 0.2153(3) -0.1291(5) 0.071(2) Uani 1 1 d . . .
H63A H 0.5746 0.2507 -0.1029 0.085 Uiso 1 1 calc R A .
C64 C 0.5290(3) 0.1888(3) -0.1663(4) 0.0491(17) Uani 1 1 d . A .
H64A H 0.4894 0.2060 -0.1658 0.059 Uiso 1 1 calc R . .
C77 C 0.2533(2) -0.0270(2) 0.0452(3) 0.0275(11) Uani 1 1 d . . .
H77A H 0.2217 -0.0535 0.0328 0.033 Uiso 1 1 calc R A .
C78 C 0.2856(2) -0.0041(2) -0.0196(3) 0.0276(11) Uani 1 1 d . A .
H78A H 0.2762 -0.0154 -0.0756 0.033 Uiso 1 1 calc R . .
C79 C 0.3446(2) 0.0454(2) 0.0750(3) 0.0275(11) Uani 1 1 d . A .
H79A H 0.3778 0.0702 0.0872 0.033 Uiso 1 1 calc R . .
C80 C 0.3129(2) 0.0225(2) 0.1400(3) 0.0266(11) Uani 1 1 d . . .
H80A H 0.3248 0.0315 0.1961 0.032 Uiso 1 1 calc R A .
C1S C 0.2047(4) 0.8761(3) 0.8047(5) 0.069(2) Uani 1 1 d . . .
H1SA H 0.2266 0.9092 0.7825 0.082 Uiso 1 1 calc R . .
H1SB H 0.1616 0.8873 0.8164 0.082 Uiso 1 1 calc R . .
Cl1 Cl 0.23975(14) 0.85563(9) 0.89711(13) 0.0911(8) Uani 1 1 d . . .
Cl2 Cl 0.20401(11) 0.82316(8) 0.72734(13) 0.0759(6) Uani 1 1 d . . .
C2S C 0.1028(8) 0.1300(8) 0.6095(9) 0.140(8) Uani 0.75 1 d P B 1
H2S1 H 0.0643 0.1078 0.6138 0.168 Uiso 0.75 1 calc PR B 1
H2S2 H 0.1245 0.1277 0.6646 0.168 Uiso 0.75 1 calc PR B 1
Cl3 Cl 0.14884(14) 0.10000(12) 0.5342(3) 0.0946(11) Uani 0.75 1 d P B 1
Cl4 Cl 0.08367(17) 0.19746(17) 0.5912(3) 0.1373(19) Uani 0.75 1 d P B 1
O1W O 0.1860(7) 0.1804(6) 0.6543(10) 0.041(4) Uiso 0.25 1 d P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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 Os1 N2 83.51(16) . . ?
N1 Os1 O1 93.11(15) . . ?
N2 Os1 O1 175.90(15) . . ?
N1 Os1 O2 176.70(15) . . ?
N2 Os1 O2 93.62(14) . . ?
O1 Os1 O2 89.82(13) . . ?
N1 Os1 N5 87.86(17) . . ?
N2 Os1 N5 92.60(17) . . ?
O1 Os1 N5 89.58(16) . . ?
O2 Os1 N5 90.65(15) . . ?
N1 Os1 N7 90.71(17) . . ?
N2 Os1 N7 88.40(16) . . ?
O1 Os1 N7 89.32(15) . . ?
O2 Os1 N7 90.84(14) . . ?
N5 Os1 N7 178.15(17) . . ?
N3 Os2 N4 83.19(18) . . ?
N3 Os2 O4 175.90(15) . . ?
N4 Os2 O4 93.45(16) . . ?
N3 Os2 O3 93.88(15) . . ?
N4 Os2 O3 177.05(16) . . ?
O4 Os2 O3 89.50(13) . . ?
N3 Os2 N6 91.66(16) . . ?
N4 Os2 N6 88.47(17) . . ?
O4 Os2 N6 90.59(15) . . ?
O3 Os2 N6 91.27(14) . . ?
N3 Os2 N8 89.76(16) . . ?
N4 Os2 N8 90.19(17) . . ?
O4 Os2 N8 87.91(15) . . ?
O3 Os2 N8 90.16(15) . . ?
N6 Os2 N8 177.92(16) . . ?
N5 P1 C53 113.9(2) . . ?
N5 P1 C47 106.9(3) . . ?
C53 P1 C47 106.8(3) . . ?
N5 P1 C41 115.2(2) . . ?
C53 P1 C41 106.2(2) . . ?
C47 P1 C41 107.3(3) . . ?
N6 P2 C65 109.0(2) . . ?
N6 P2 C59 114.1(2) . . ?
C65 P2 C59 105.6(2) . . ?
N6 P2 C71 114.8(2) . . ?
C65 P2 C71 106.2(2) . . ?
C59 P2 C71 106.5(2) . . ?
F6 P3 F5 89.5(3) . . ?
F6 P3 F1 179.1(3) . . ?
F5 P3 F1 90.9(4) . . ?
F6 P3 F4 89.6(3) . . ?
F5 P3 F4 91.6(3) . . ?
F1 P3 F4 91.1(3) . . ?
F6 P3 F2 91.2(3) . . ?
F5 P3 F2 91.0(3) . . ?
F1 P3 F2 88.0(3) . . ?
F4 P3 F2 177.2(3) . . ?
F6 P3 F3 90.8(3) . . ?
F5 P3 F3 179.4(4) . . ?
F1 P3 F3 88.8(4) . . ?
F4 P3 F3 87.9(3) . . ?
F2 P3 F3 89.4(3) . . ?
F7 P4 F10 91.5(3) . . ?
F7 P4 F8 93.0(4) . . ?
F10 P4 F8 175.4(4) . . ?
F7 P4 F11 91.7(3) . . ?
F10 P4 F11 90.4(2) . . ?
F8 P4 F11 90.5(2) . . ?
F7 P4 F12 178.6(3) . . ?
F10 P4 F12 87.5(3) . . ?
F8 P4 F12 88.0(4) . . ?
F11 P4 F12 89.3(3) . . ?
F7 P4 F9 88.3(2) . . ?
F10 P4 F9 90.3(2) . . ?
F8 P4 F9 88.8(2) . . ?
F11 P4 F9 179.3(2) . . ?
F12 P4 F9 90.8(3) . . ?
C20 O2 Os1 124.5(3) . . ?
C1 O1 Os1 123.1(3) . . ?
C40 O4 Os2 123.4(3) . . ?
C21 O3 Os2 124.2(3) . . ?
C14 N2 C13 122.1(4) . . ?
C14 N2 Os1 125.3(3) . . ?
C13 N2 Os1 112.5(3) . . ?
C7 N1 C8 122.2(4) . . ?
C7 N1 Os1 125.2(4) . . ?
C8 N1 Os1 112.2(3) . . ?
P1 N5 Os1 132.0(3) . . ?
P1 N5 H5N 114.0 . . ?
Os1 N5 H5N 114.0 . . ?
C80 N7 C77 115.6(4) . . ?
C80 N7 Os1 122.2(3) . . ?
C77 N7 Os1 121.9(3) . . ?
C34 N4 C33A 121.6(5) . . ?
C34 N4 C33B 121.5(7) . . ?
C33A N4 C33B 24.5(6) . . ?
C34 N4 Os2 124.9(4) . . ?
C33A N4 Os2 112.7(4) . . ?
C33B N4 Os2 111.3(6) . . ?
C27 N3 C28B 119.4(7) . . ?
C27 N3 C28A 122.4(5) . . ?
C28B N3 C28A 22.3(6) . . ?
C27 N3 Os2 124.9(3) . . ?
C28B N3 Os2 113.8(7) . . ?
C28A N3 Os2 112.1(5) . . ?
P2 N6 Os2 131.1(2) . . ?
P2 N6 H6N 114.5 . . ?
Os2 N6 H6N 114.5 . . ?
C78 N8 C79 116.2(4) . . ?
C78 N8 Os2 120.6(3) . . ?
C79 N8 Os2 123.0(3) . . ?
O2 C20 C19 117.3(4) . . ?
O2 C20 C15 124.6(4) . . ?
C19 C20 C15 118.1(4) . . ?
C18 C19 C20 122.2(5) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C17 C16 C15 122.5(6) . . ?
C17 C16 H16A 118.8 . . ?
C15 C16 H16A 118.8 . . ?
C16 C15 C20 117.6(5) . . ?
C16 C15 C14 116.2(5) . . ?
C20 C15 C14 126.1(4) . . ?
N2 C14 C15 125.8(4) . . ?
N2 C14 H14A 117.1 . . ?
C15 C14 H14A 117.1 . . ?
C8 C13 C12 114.7(5) . . ?
C8 C13 N2 112.0(5) . . ?
C12 C13 N2 117.8(5) . . ?
C8 C13 H13A 103.4 . . ?
C12 C13 H13A 103.4 . . ?
N2 C13 H13A 103.4 . . ?
C13 C12 C11 112.3(6) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C10 C11 C12 117.2(6) . . ?
C10 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C11 C10 C9 116.8(6) . . ?
C11 C10 H10A 108.1 . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C8 C9 C10 110.4(6) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C13 C8 N1 110.3(5) . . ?
C13 C8 C9 114.9(6) . . ?
N1 C8 C9 117.8(5) . . ?
C13 C8 H8A 104.0 . . ?
N1 C8 H8A 104.0 . . ?
C9 C8 H8A 104.0 . . ?
N1 C7 C6 124.9(5) . . ?
N1 C7 H7A 117.5 . . ?
C6 C7 H7A 117.5 . . ?
C1 C6 C5 117.9(5) . . ?
C1 C6 C7 125.8(5) . . ?
C5 C6 C7 116.2(5) . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
O1 C1 C2 116.6(5) . . ?
O1 C1 C6 125.0(5) . . ?
C2 C1 C6 118.3(5) . . ?
C42 C41 C46 119.1(5) . . ?
C42 C41 P1 121.1(4) . . ?
C46 C41 P1 119.7(4) . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C45 C46 C41 119.4(5) . . ?
C45 C46 H46A 120.3 . . ?
C41 C46 H46A 120.3 . . ?
C48 C47 C52 120.0(6) . . ?
C48 C47 P1 119.8(5) . . ?
C52 C47 P1 120.2(5) . . ?
C47 C52 C51 118.8(7) . . ?
C47 C52 H52A 120.6 . . ?
C51 C52 H52A 120.6 . . ?
C50 C51 C52 120.4(7) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C49 C50 C51 121.1(7) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C50 C49 C48 119.2(8) . . ?
C50 C49 H49A 120.4 . . ?
C48 C49 H49A 120.4 . . ?
C47 C48 C49 120.6(7) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C54 C53 C58 120.2(6) . . ?
C54 C53 P1 117.4(4) . . ?
C58 C53 P1 122.3(4) . . ?
C55 C54 C53 119.4(6) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 C56 120.3(6) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C57 C56 C55 119.9(6) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 120.6(6) . . ?
C56 C57 H57A 119.7 . . ?
C58 C57 H57A 119.7 . . ?
C57 C58 C53 119.5(6) . . ?
C57 C58 H58A 120.3 . . ?
C53 C58 H58A 120.3 . . ?
O4 C40 C39 116.6(5) . . ?
O4 C40 C35 125.1(5) . . ?
C39 C40 C35 118.3(5) . . ?
C38 C39 C40 121.4(6) . . ?
C38 C39 H39A 119.3 . . ?
C40 C39 H39A 119.3 . . ?
C39 C38 C37 120.4(6) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37A 120.5 . . ?
C38 C37 H37A 120.5 . . ?
C37 C36 C35 123.3(7) . . ?
C37 C36 H36A 118.3 . . ?
C35 C36 H36A 118.3 . . ?
C36 C35 C34 116.9(5) . . ?
C36 C35 C40 117.5(6) . . ?
C34 C35 C40 125.5(5) . . ?
N4 C34 C35 125.5(5) . . ?
N4 C34 H34A 117.2 . . ?
C35 C34 H34A 117.2 . . ?
N3 C28A C29A 115.4(9) . . ?
N3 C28A C33A 109.6(8) . . ?
C29A C28A C33A 109.3(11) . . ?
N3 C28A H28A 107.4 . . ?
C29A C28A H28A 107.4 . . ?
C33A C28A H28A 107.4 . . ?
C28A C29A C30A 108.3(13) . . ?
C28A C29A H29A 110.0 . . ?
C30A C29A H29A 110.0 . . ?
C28A C29A H29B 110.0 . . ?
C30A C29A H29B 110.0 . . ?
H29A C29A H29B 108.4 . . ?
C31A C30A C29A 111.5(13) . . ?
C31A C30A H30A 109.3 . . ?
C29A C30A H30A 109.3 . . ?
C31A C30A H30B 109.3 . . ?
C29A C30A H30B 109.3 . . ?
H30A C30A H30B 108.0 . . ?
C30A C31A C32A 112.2(13) . . ?
C30A C31A H31A 109.2 . . ?
C32A C31A H31A 109.2 . . ?
C30A C31A H31B 109.2 . . ?
C32A C31A H31B 109.2 . . ?
H31A C31A H31B 107.9 . . ?
C33A C32A C31A 103.8(10) . . ?
C33A C32A H32A 111.0 . . ?
C31A C32A H32A 111.0 . . ?
C33A C32A H32B 111.0 . . ?
C31A C32A H32B 111.0 . . ?
H32A C32A H32B 109.0 . . ?
N4 C33A C28A 106.0(7) . . ?
N4 C33A C32A 114.5(9) . . ?
C28A C33A C32A 111.3(10) . . ?
N4 C33A H33A 108.3 . . ?
C28A C33A H33A 108.3 . . ?
C32A C33A H33A 108.3 . . ?
N3 C28B C29B 119.5(15) . . ?
N3 C28B C33B 105.1(13) . . ?
C29B C28B C33B 110.9(17) . . ?
N3 C28B H28B 106.9 . . ?
C29B C28B H28B 106.9 . . ?
C33B C28B H28B 106.9 . . ?
C28B C29B C30B 111(2) . . ?
C28B C29B H29C 109.4 . . ?
C30B C29B H29C 109.4 . . ?
C28B C29B H29D 109.4 . . ?
C30B C29B H29D 109.4 . . ?
H29C C29B H29D 108.0 . . ?
C29B C30B C31B 113(2) . . ?
C29B C30B H30C 109.0 . . ?
C31B C30B H30C 109.0 . . ?
C29B C30B H30D 109.0 . . ?
C31B C30B H30D 109.0 . . ?
H30C C30B H30D 107.8 . . ?
C32B C31B C30B 109.9(19) . . ?
C32B C31B H31C 109.7 . . ?
C30B C31B H31C 109.7 . . ?
C32B C31B H31D 109.7 . . ?
C30B C31B H31D 109.7 . . ?
H31C C31B H31D 108.2 . . ?
C33B C32B C31B 113(2) . . ?
C33B C32B H32C 108.9 . . ?
C31B C32B H32C 108.9 . . ?
C33B C32B H32D 108.9 . . ?
C31B C32B H32D 108.9 . . ?
H32C C32B H32D 107.7 . . ?
N4 C33B C32B 114.7(13) . . ?
N4 C33B C28B 110.1(12) . . ?
C32B C33B C28B 106.8(16) . . ?
N4 C33B H33B 108.4 . . ?
C32B C33B H33B 108.4 . . ?
C28B C33B H33B 108.4 . . ?
N3 C27 C26 125.7(5) . . ?
N3 C27 H27A 117.1 . . ?
C26 C27 H27A 117.1 . . ?
C25 C26 C21 118.2(5) . . ?
C25 C26 C27 115.5(5) . . ?
C21 C26 C27 126.3(5) . . ?
C24 C25 C26 122.1(5) . . ?
C24 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
O3 C21 C22 116.5(4) . . ?
O3 C21 C26 124.9(4) . . ?
C22 C21 C26 118.5(5) . . ?
C72 C71 C76 119.2(4) . . ?
C72 C71 P2 119.4(4) . . ?
C76 C71 P2 121.3(4) . . ?
C75 C76 C71 120.0(5) . . ?
C75 C76 H76A 120.0 . . ?
C71 C76 H76A 120.0 . . ?
C76 C75 C74 120.5(5) . . ?
C76 C75 H75A 119.7 . . ?
C74 C75 H75A 119.7 . . ?
C73 C74 C75 119.5(5) . . ?
C73 C74 H74A 120.3 . . ?
C75 C74 H74A 120.3 . . ?
C74 C73 C72 120.7(5) . . ?
C74 C73 H73A 119.7 . . ?
C72 C73 H73A 119.7 . . ?
C73 C72 C71 120.1(5) . . ?
C73 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
C70 C65 C66 119.1(5) . . ?
C70 C65 P2 119.5(4) . . ?
C66 C65 P2 121.0(4) . . ?
C65 C66 C67 119.5(5) . . ?
C65 C66 H66A 120.2 . . ?
C67 C66 H66A 120.2 . . ?
C68 C67 C66 120.2(5) . . ?
C68 C67 H67A 119.9 . . ?
C66 C67 H67A 119.9 . . ?
C69 C68 C67 120.8(5) . . ?
C69 C68 H68A 119.6 . . ?
C67 C68 H68A 119.6 . . ?
C68 C69 C70 120.0(6) . . ?
C68 C69 H69A 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C65 C70 C69 120.3(5) . . ?
C65 C70 H70A 119.8 . . ?
C69 C70 H70A 119.8 . . ?
C64 C59 C60 119.7(5) . . ?
C64 C59 P2 117.3(4) . . ?
C60 C59 P2 122.9(4) . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60A 119.9 . . ?
C59 C60 H60A 119.9 . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 119.9(5) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C62 C63 C64 120.7(6) . . ?
C62 C63 H63A 119.7 . . ?
C64 C63 H63A 119.7 . . ?
C59 C64 C63 119.1(5) . . ?
C59 C64 H64A 120.4 . . ?
C63 C64 H64A 120.4 . . ?
N7 C77 C78 122.1(4) . . ?
N7 C77 H77A 118.9 . . ?
C78 C77 H77A 118.9 . . ?
N8 C78 C77 121.8(5) . . ?
N8 C78 H78A 119.1 . . ?
C77 C78 H78A 119.1 . . ?
N8 C79 C80 122.3(4) . . ?
N8 C79 H79A 118.9 . . ?
C80 C79 H79A 118.9 . . ?
N7 C80 C79 121.7(5) . . ?
N7 C80 H80A 119.1 . . ?
C79 C80 H80A 119.1 . . ?
Cl1 C1S Cl2 113.1(4) . . ?
Cl1 C1S H1SA 109.0 . . ?
Cl2 C1S H1SA 109.0 . . ?
Cl1 C1S H1SB 109.0 . . ?
Cl2 C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?
Cl4 C2S Cl3 114.8(8) . . ?
Cl4 C2S H2S1 108.6 . . ?
Cl3 C2S H2S1 108.6 . . ?
Cl4 C2S H2S2 108.6 . . ?
Cl3 C2S H2S2 108.6 . . ?
H2S1 C2S H2S2 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
Os1 N1 1.995(4) . ?
Os1 N2 1.999(4) . ?
Os1 O1 2.016(3) . ?
Os1 O2 2.023(3) . ?
Os1 N5 2.068(4) . ?
Os1 N7 2.074(4) . ?
Os2 N3 1.996(4) . ?
Os2 N4 1.998(4) . ?
Os2 O4 2.010(3) . ?
Os2 O3 2.025(3) . ?
Os2 N6 2.058(4) . ?
Os2 N8 2.066(4) . ?
P1 N5 1.610(4) . ?
P1 C53 1.800(6) . ?
P1 C47 1.807(6) . ?
P1 C41 1.807(5) . ?
P2 N6 1.612(4) . ?
P2 C65 1.800(5) . ?
P2 C59 1.800(5) . ?
P2 C71 1.804(5) . ?
P3 F6 1.557(4) . ?
P3 F5 1.562(5) . ?
P3 F1 1.567(5) . ?
P3 F4 1.570(5) . ?
P3 F2 1.585(4) . ?
P3 F3 1.595(5) . ?
P4 F7 1.558(5) . ?
P4 F10 1.574(4) . ?
P4 F8 1.580(5) . ?
P4 F11 1.585(4) . ?
P4 F12 1.588(5) . ?
P4 F9 1.604(4) . ?
O2 C20 1.325(6) . ?
O1 C1 1.318(6) . ?
O4 C40 1.321(6) . ?
O3 C21 1.327(6) . ?
N2 C14 1.290(6) . ?
N2 C13 1.491(7) . ?
N1 C7 1.298(7) . ?
N1 C8 1.484(7) . ?
N5 H5N 0.8800 . ?
N7 C80 1.358(6) . ?
N7 C77 1.358(6) . ?
N4 C34 1.290(7) . ?
N4 C33A 1.490(11) . ?
N4 C33B 1.512(18) . ?
N3 C27 1.307(7) . ?
N3 C28B 1.48(2) . ?
N3 C28A 1.506(12) . ?
N6 H6N 0.8800 . ?
N8 C78 1.346(6) . ?
N8 C79 1.350(6) . ?
C20 C19 1.403(7) . ?
C20 C15 1.428(7) . ?
C19 C18 1.372(7) . ?
C19 H19A 0.9500 . ?
C18 C17 1.387(8) . ?
C18 H18A 0.9500 . ?
C17 C16 1.368(8) . ?
C17 H17A 0.9500 . ?
C16 C15 1.422(7) . ?
C16 H16A 0.9500 . ?
C15 C14 1.441(7) . ?
C14 H14A 0.9500 . ?
C13 C8 1.468(9) . ?
C13 C12 1.482(8) . ?
C13 H13A 1.0000 . ?
C12 C11 1.517(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.459(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C9 1.514(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 C8 1.501(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 1.0000 . ?
C7 C6 1.434(7) . ?
C7 H7A 0.9500 . ?
C6 C1 1.423(7) . ?
C6 C5 1.431(8) . ?
C5 C4 1.353(9) . ?
C5 H5A 0.9500 . ?
C4 C3 1.396(9) . ?
C4 H4A 0.9500 . ?
C3 C2 1.363(8) . ?
C3 H3A 0.9500 . ?
C2 C1 1.400(7) . ?
C2 H2A 0.9500 . ?
C41 C42 1.378(8) . ?
C41 C46 1.408(7) . ?
C42 C43 1.387(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.378(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.373(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.380(8) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.384(9) . ?
C47 C52 1.389(9) . ?
C52 C51 1.396(10) . ?
C52 H52A 0.9500 . ?
C51 C50 1.370(12) . ?
C51 H51A 0.9500 . ?
C50 C49 1.370(11) . ?
C50 H50A 0.9500 . ?
C49 C48 1.388(10) . ?
C49 H49A 0.9500 . ?
C48 H48A 0.9500 . ?
C53 C54 1.393(8) . ?
C53 C58 1.394(8) . ?
C54 C55 1.380(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.391(11) . ?
C55 H55A 0.9500 . ?
C56 C57 1.376(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.379(8) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C40 C39 1.415(8) . ?
C40 C35 1.433(7) . ?
C39 C38 1.376(8) . ?
C39 H39A 0.9500 . ?
C38 C37 1.410(10) . ?
C38 H38A 0.9500 . ?
C37 C36 1.348(10) . ?
C37 H37A 0.9500 . ?
C36 C35 1.419(8) . ?
C36 H36A 0.9500 . ?
C35 C34 1.432(8) . ?
C34 H34A 0.9500 . ?
C28A C29A 1.519(14) . ?
C28A C33A 1.523(12) . ?
C28A H28A 1.0000 . ?
C29A C30A 1.538(15) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.495(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.568(14) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.556(12) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 1.0000 . ?
C28B C29B 1.519(17) . ?
C28B C33B 1.531(16) . ?
C28B H28B 1.0000 . ?
C29B C30B 1.531(18) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.537(18) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.527(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.520(17) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33B 1.0000 . ?
C27 C26 1.435(7) . ?
C27 H27A 0.9500 . ?
C26 C25 1.418(7) . ?
C26 C21 1.424(7) . ?
C25 C24 1.367(8) . ?
C25 H25A 0.9500 . ?
C24 C23 1.403(8) . ?
C24 H24A 0.9500 . ?
C23 C22 1.377(7) . ?
C23 H23A 0.9500 . ?
C22 C21 1.400(7) . ?
C22 H22A 0.9500 . ?
C71 C72 1.394(7) . ?
C71 C76 1.394(7) . ?
C76 C75 1.379(7) . ?
C76 H76A 0.9500 . ?
C75 C74 1.397(7) . ?
C75 H75A 0.9500 . ?
C74 C73 1.368(8) . ?
C74 H74A 0.9500 . ?
C73 C72 1.389(7) . ?
C73 H73A 0.9500 . ?
C72 H72A 0.9500 . ?
C65 C70 1.388(7) . ?
C65 C66 1.396(7) . ?
C66 C67 1.396(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.371(9) . ?
C67 H67A 0.9500 . ?
C68 C69 1.360(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.391(8) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C59 C64 1.378(7) . ?
C59 C60 1.387(7) . ?
C60 C61 1.385(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.357(8) . ?
C61 H61A 0.9500 . ?
C62 C63 1.379(9) . ?
C62 H62A 0.9500 . ?
C63 C64 1.394(8) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C77 C78 1.366(7) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.362(7) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C1S Cl1 1.716(8) . ?
C1S Cl2 1.765(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl4 1.690(15) . ?
C2S Cl3 1.723(14) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
