#------------------------------------------------------------------------------
#$Date: 2019-09-11 11:32:10 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233784.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_7233784
loop_
_publ_author_name
'Jia-Ling Liao'
'Yun Chi'
'Yu-De Su'
'Hao-Xiang Huang'
'Chih-Hao Chang'
'Shih-Hung Liu'
'Gene-Hsiang Lee'
'Pi-Tai Chou'
_publ_section_title
;
 Os(II) metal phosphors bearing tridentate 2,6-di(pyrazol-3-yl)pyridine
 chelate: synthetic design, characterization and application in OLED
 fabrication
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6269
_journal_page_last               6282
_journal_paper_doi               10.1039/C4TC00865K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C40 H31 F6 N5 O Os P2'
_chemical_formula_weight         963.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9652(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3095(11)
_cell_length_b                   18.5039(10)
_cell_length_c                   22.1017(12)
_cell_measurement_reflns_used    8435
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.20
_cell_volume                     7529.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48752
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.3463
_exptl_absorpt_correction_T_min  0.3177
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         17269
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+3.6516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                15177
_reflns_number_total             17269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7233784
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 0.984615(7) 0.710975(6) 0.628449(6) 0.01441(4) Uani 1 1 d . . .
P1 P 0.94575(5) 0.66892(4) 0.51739(4) 0.01816(18) Uani 1 1 d . . .
P2 P 1.02299(5) 0.75673(4) 0.73819(4) 0.01769(17) Uani 1 1 d . . .
O1 O 1.10442(14) 0.59963(14) 0.67794(13) 0.0345(6) Uani 1 1 d . . .
N1 N 1.09656(14) 0.82092(14) 0.61333(13) 0.0179(6) Uani 1 1 d . . .
N2 N 1.02946(14) 0.80265(14) 0.60575(13) 0.0159(6) Uani 1 1 d . . .
N3 N 0.89863(14) 0.78399(14) 0.59399(13) 0.0164(6) Uani 1 1 d . . .
N4 N 0.90104(14) 0.65425(14) 0.63676(13) 0.0183(6) Uani 1 1 d . . .
N5 N 0.89675(15) 0.58890(14) 0.66104(14) 0.0209(6) Uani 1 1 d . . .
C1 C 1.05955(18) 0.64292(18) 0.65923(17) 0.0209(7) Uani 1 1 d . . .
C2 C 1.15784(18) 0.92927(18) 0.60108(17) 0.0217(7) Uani 1 1 d . . .
C3 C 1.09174(17) 0.89120(17) 0.59543(16) 0.0179(7) Uani 1 1 d . . .
C4 C 1.02267(18) 0.91902(17) 0.57634(16) 0.0202(7) Uani 1 1 d . . .
H4 H 1.0059 0.9666 0.5617 0.024 Uiso 1 1 calc R . .
C5 C 0.98374(17) 0.86051(17) 0.58374(16) 0.0180(7) Uani 1 1 d . . .
C6 C 0.90914(17) 0.85005(17) 0.57420(15) 0.0173(7) Uani 1 1 d . . .
C7 C 0.85203(19) 0.89888(18) 0.55012(17) 0.0232(7) Uani 1 1 d . . .
H7 H 0.8587 0.9456 0.5358 0.028 Uiso 1 1 calc R . .
C8 C 0.7855(2) 0.8786(2) 0.54731(19) 0.0284(8) Uani 1 1 d . . .
H8 H 0.7460 0.9115 0.5307 0.034 Uiso 1 1 calc R . .
C9 C 0.77568(18) 0.81048(19) 0.56846(18) 0.0252(8) Uani 1 1 d . . .
H9 H 0.7300 0.7968 0.5670 0.030 Uiso 1 1 calc R . .
C10 C 0.83391(18) 0.76277(18) 0.59177(16) 0.0193(7) Uani 1 1 d . . .
C11 C 0.83582(18) 0.68996(18) 0.61625(17) 0.0206(7) Uani 1 1 d . . .
C12 C 0.78766(19) 0.64557(19) 0.62787(18) 0.0249(8) Uani 1 1 d . . .
H12 H 0.7384 0.6549 0.6188 0.030 Uiso 1 1 calc R . .
C13 C 0.82825(19) 0.58442(18) 0.65582(18) 0.0235(7) Uani 1 1 d . A .
C14 C 0.8085(2) 0.5208(2) 0.6846(2) 0.0348(9) Uani 1 1 d D . .
C15 C 0.8860(2) 0.59134(19) 0.49943(18) 0.0296(9) Uani 1 1 d . . .
H15A H 0.8444 0.6032 0.5091 0.044 Uiso 1 1 calc R . .
H15B H 0.9125 0.5505 0.5272 0.044 Uiso 1 1 calc R . .
H15C H 0.8687 0.5784 0.4522 0.044 Uiso 1 1 calc R . .
C16 C 0.89396(18) 0.73596(18) 0.45508(16) 0.0200(7) Uani 1 1 d . . .
C17 C 0.81932(19) 0.74163(19) 0.43191(18) 0.0265(8) Uani 1 1 d . . .
H17 H 0.7935 0.7080 0.4462 0.032 Uiso 1 1 calc R . .
C18 C 0.7820(2) 0.7968(2) 0.38743(19) 0.0345(10) Uani 1 1 d . . .
H18 H 0.7307 0.8008 0.3715 0.041 Uiso 1 1 calc R . .
C19 C 0.8200(2) 0.8453(2) 0.36686(19) 0.0363(10) Uani 1 1 d . . .
H19 H 0.7946 0.8825 0.3363 0.044 Uiso 1 1 calc R . .
C20 C 0.8942(2) 0.8404(2) 0.39019(19) 0.0321(9) Uani 1 1 d . . .
H20 H 0.9200 0.8745 0.3763 0.039 Uiso 1 1 calc R . .
C21 C 0.9309(2) 0.78594(18) 0.43378(18) 0.0256(8) Uani 1 1 d . . .
H21 H 0.9822 0.7824 0.4495 0.031 Uiso 1 1 calc R . .
C22 C 1.01622(19) 0.64120(18) 0.49163(17) 0.0223(7) Uani 1 1 d . . .
C23 C 0.9979(2) 0.6012(2) 0.43291(18) 0.0323(9) Uani 1 1 d . . .
H23 H 0.9485 0.5899 0.4057 0.039 Uiso 1 1 calc R . .
C24 C 1.0518(2) 0.5782(2) 0.4145(2) 0.0382(10) Uani 1 1 d . . .
H24 H 1.0392 0.5505 0.3750 0.046 Uiso 1 1 calc R . .
C25 C 1.1235(2) 0.5952(2) 0.4531(2) 0.0353(10) Uani 1 1 d . . .
H25 H 1.1604 0.5786 0.4407 0.042 Uiso 1 1 calc R . .
C26 C 1.1414(2) 0.6362(2) 0.5095(2) 0.0344(9) Uani 1 1 d . . .
H26 H 1.1907 0.6488 0.5356 0.041 Uiso 1 1 calc R . .
C27 C 1.0883(2) 0.65940(19) 0.52891(19) 0.0274(8) Uani 1 1 d . . .
H27 H 1.1014 0.6880 0.5680 0.033 Uiso 1 1 calc R . .
C28 C 1.10248(19) 0.81434(19) 0.76367(18) 0.0269(8) Uani 1 1 d . . .
H28A H 1.0943 0.8515 0.7297 0.040 Uiso 1 1 calc R . .
H28B H 1.1448 0.7851 0.7688 0.040 Uiso 1 1 calc R . .
H28C H 1.1113 0.8375 0.8063 0.040 Uiso 1 1 calc R . .
C29 C 1.04832(18) 0.69330(18) 0.80766(17) 0.0197(7) Uani 1 1 d . . .
C30 C 1.0811(2) 0.71966(19) 0.87266(18) 0.0270(8) Uani 1 1 d . . .
H30 H 1.0893 0.7701 0.8802 0.032 Uiso 1 1 calc R . .
C31 C 1.1015(2) 0.67325(19) 0.92602(18) 0.0298(9) Uani 1 1 d . . .
H31 H 1.1245 0.6917 0.9702 0.036 Uiso 1 1 calc R . .
C32 C 1.0888(2) 0.6000(2) 0.91579(19) 0.0320(9) Uani 1 1 d . . .
H32 H 1.1026 0.5682 0.9528 0.038 Uiso 1 1 calc R . .
C33 C 1.0561(2) 0.57322(19) 0.85153(18) 0.0291(8) Uani 1 1 d . . .
H33 H 1.0472 0.5228 0.8443 0.035 Uiso 1 1 calc R . .
C34 C 1.03592(19) 0.62005(18) 0.79720(17) 0.0234(7) Uani 1 1 d . . .
H34 H 1.0137 0.6015 0.7530 0.028 Uiso 1 1 calc R . .
C35 C 0.95395(18) 0.81234(18) 0.74815(16) 0.0203(7) Uani 1 1 d . . .
C36 C 0.8996(2) 0.77923(19) 0.76009(18) 0.0258(8) Uani 1 1 d . . .
H36 H 0.9013 0.7286 0.7676 0.031 Uiso 1 1 calc R . .
C37 C 0.8424(2) 0.8195(2) 0.7612(2) 0.0333(9) Uani 1 1 d . . .
H37 H 0.8048 0.7965 0.7690 0.040 Uiso 1 1 calc R . .
C38 C 0.8407(2) 0.8931(2) 0.7510(2) 0.0378(10) Uani 1 1 d . . .
H38 H 0.8016 0.9208 0.7516 0.045 Uiso 1 1 calc R . .
C39 C 0.8947(2) 0.9267(2) 0.7401(2) 0.0373(10) Uani 1 1 d . . .
H39 H 0.8932 0.9776 0.7337 0.045 Uiso 1 1 calc R . .
C40 C 0.9516(2) 0.88682(19) 0.73828(18) 0.0282(8) Uani 1 1 d . . .
H40 H 0.9889 0.9102 0.7303 0.034 Uiso 1 1 calc R . .
F1 F 1.19455(11) 0.89285(11) 0.57241(10) 0.0291(5) Uani 1 1 d . . .
F2 F 1.14217(12) 0.99402(11) 0.57123(11) 0.0348(5) Uani 1 1 d . . .
F3 F 1.20565(11) 0.94091(12) 0.66415(10) 0.0320(5) Uani 1 1 d . . .
F4 F 0.8511(3) 0.5155(3) 0.7525(2) 0.0634(14) Uani 0.754(4) 1 d PDU A 1
F5 F 0.7412(2) 0.5187(3) 0.6765(2) 0.0445(11) Uani 0.754(4) 1 d PDU A 1
F6 F 0.8270(6) 0.4581(6) 0.6661(7) 0.0371(19) Uani 0.754(4) 1 d PD A 1
F4' F 0.8169(9) 0.5321(9) 0.7446(7) 0.0634(14) Uani 0.246(4) 1 d PDU A 2
F5' F 0.7289(7) 0.5189(10) 0.6487(7) 0.0445(11) Uani 0.246(4) 1 d PDU A 2
F6' F 0.813(2) 0.459(2) 0.655(3) 0.0371(19) Uani 0.246(4) 1 d PD A 2
Os2 Os 0.496693(6) 0.279229(6) 0.648444(6) 0.01495(4) Uani 1 1 d . . .
P3 P 0.51065(5) 0.16201(4) 0.61216(4) 0.01754(18) Uani 1 1 d . . .
P4 P 0.48905(5) 0.39869(4) 0.68437(4) 0.01756(17) Uani 1 1 d . . .
O2 O 0.34905(14) 0.29968(15) 0.53429(13) 0.0357(7) Uani 1 1 d . . .
N6 N 0.56439(15) 0.34497(15) 0.55534(14) 0.0206(6) Uani 1 1 d . . .
N7 N 0.57018(14) 0.31751(14) 0.61357(13) 0.0175(6) Uani 1 1 d . . .
N8 N 0.59590(14) 0.26757(14) 0.73027(13) 0.0162(6) Uani 1 1 d . A .
N9 N 0.46894(14) 0.23375(14) 0.72007(14) 0.0176(6) Uani 1 1 d . . .
N10 N 0.40638(15) 0.21079(14) 0.71962(14) 0.0197(6) Uani 1 1 d . . .
C41 C 0.40592(19) 0.29115(17) 0.57702(17) 0.0207(7) Uani 1 1 d . . .
C42 C 0.6459(2) 0.3965(2) 0.51175(19) 0.0357(10) Uani 1 1 d D . .
C43 C 0.63248(19) 0.36420(19) 0.56614(17) 0.0231(7) Uani 1 1 d . A .
C44 C 0.68273(18) 0.34924(18) 0.63013(17) 0.0208(7) Uani 1 1 d . . .
H44 H 0.7336 0.3577 0.6493 0.025 Uiso 1 1 calc R A .
C45 C 0.64119(18) 0.31900(17) 0.65962(16) 0.0185(7) Uani 1 1 d . A .
C46 C 0.65678(18) 0.29020(16) 0.72542(17) 0.0181(7) Uani 1 1 d . . .
C47 C 0.72336(18) 0.28517(17) 0.78020(18) 0.0230(7) Uani 1 1 d . A .
H47 H 0.7665 0.3007 0.7773 0.028 Uiso 1 1 calc R . .
C48 C 0.72579(19) 0.25718(19) 0.83902(18) 0.0255(8) Uani 1 1 d . . .
H48 H 0.7712 0.2531 0.8768 0.031 Uiso 1 1 calc R A .
C49 C 0.66281(18) 0.23490(18) 0.84376(17) 0.0235(7) Uani 1 1 d . A .
H49 H 0.6646 0.2163 0.8845 0.028 Uiso 1 1 calc R . .
C50 C 0.59707(17) 0.24040(17) 0.78748(16) 0.0176(7) Uani 1 1 d . . .
C51 C 0.52554(18) 0.21987(16) 0.78054(16) 0.0180(7) Uani 1 1 d . A .
C52 C 0.49776(18) 0.18679(18) 0.82138(17) 0.0207(7) Uani 1 1 d . . .
H52 H 0.5232 0.1711 0.8662 0.025 Uiso 1 1 calc R A .
C53 C 0.42410(18) 0.18230(18) 0.78087(17) 0.0206(7) Uani 1 1 d . A .
C54 C 0.3661(2) 0.15034(19) 0.79638(18) 0.0264(8) Uani 1 1 d . . .
C55 C 0.4907(2) 0.09022(19) 0.65780(18) 0.0276(8) Uani 1 1 d . . .
H55A H 0.4387 0.0902 0.6469 0.041 Uiso 1 1 calc R . .
H55B H 0.5185 0.0980 0.7058 0.041 Uiso 1 1 calc R . .
H55C H 0.5043 0.0436 0.6453 0.041 Uiso 1 1 calc R . .
C56 C 0.60350(18) 0.14354(17) 0.62348(17) 0.0213(7) Uani 1 1 d . . .
C57 C 0.6529(2) 0.1096(2) 0.68117(19) 0.0314(9) Uani 1 1 d . . .
H57 H 0.6373 0.0929 0.7136 0.038 Uiso 1 1 calc R . .
C58 C 0.7239(2) 0.1002(2) 0.6914(2) 0.0449(12) Uani 1 1 d . . .
H58 H 0.7570 0.0769 0.7308 0.054 Uiso 1 1 calc R . .
C59 C 0.7476(2) 0.1243(2) 0.6451(2) 0.0436(11) Uani 1 1 d . . .
H59 H 0.7969 0.1179 0.6527 0.052 Uiso 1 1 calc R . .
C60 C 0.6992(2) 0.1579(2) 0.5873(2) 0.0380(10) Uani 1 1 d . . .
H60 H 0.7152 0.1741 0.5550 0.046 Uiso 1 1 calc R . .
C61 C 0.62753(19) 0.16768(19) 0.57669(19) 0.0273(8) Uani 1 1 d . . .
H61 H 0.5946 0.1911 0.5372 0.033 Uiso 1 1 calc R . .
C62 C 0.45677(17) 0.14075(18) 0.52423(16) 0.0195(7) Uani 1 1 d . . .
C63 C 0.4331(2) 0.0705(2) 0.50399(18) 0.0283(8) Uani 1 1 d . . .
H63 H 0.4449 0.0332 0.5364 0.034 Uiso 1 1 calc R . .
C64 C 0.3927(2) 0.0545(2) 0.4375(2) 0.0352(9) Uani 1 1 d . . .
H64 H 0.3763 0.0065 0.4246 0.042 Uiso 1 1 calc R . .
C65 C 0.3761(2) 0.1077(2) 0.38977(19) 0.0356(10) Uani 1 1 d . . .
H65 H 0.3479 0.0968 0.3440 0.043 Uiso 1 1 calc R . .
C66 C 0.4010(2) 0.1773(2) 0.40928(19) 0.0339(9) Uani 1 1 d . . .
H66 H 0.3907 0.2140 0.3765 0.041 Uiso 1 1 calc R . .
C67 C 0.44073(19) 0.1939(2) 0.47593(18) 0.0255(8) Uani 1 1 d . . .
H67 H 0.4571 0.2419 0.4887 0.031 Uiso 1 1 calc R . .
C68 C 0.5237(2) 0.46564(18) 0.64543(18) 0.0253(8) Uani 1 1 d . . .
H68A H 0.5234 0.5133 0.6647 0.038 Uiso 1 1 calc R . .
H68B H 0.4930 0.4669 0.5973 0.038 Uiso 1 1 calc R . .
H68C H 0.5735 0.4530 0.6532 0.038 Uiso 1 1 calc R . .
C69 C 0.39944(18) 0.43170(18) 0.67126(16) 0.0205(7) Uani 1 1 d . . .
C70 C 0.34693(19) 0.38395(19) 0.67182(18) 0.0253(8) Uani 1 1 d . . .
H70 H 0.3571 0.3336 0.6771 0.030 Uiso 1 1 calc R . .
C71 C 0.27970(19) 0.4092(2) 0.66466(19) 0.0287(8) Uani 1 1 d . . .
H71 H 0.2443 0.3762 0.6654 0.034 Uiso 1 1 calc R . .
C72 C 0.2639(2) 0.4826(2) 0.65642(19) 0.0293(8) Uani 1 1 d . . .
H72 H 0.2178 0.4998 0.6514 0.035 Uiso 1 1 calc R . .
C73 C 0.3158(2) 0.5301(2) 0.65564(18) 0.0299(9) Uani 1 1 d . . .
H73 H 0.3052 0.5803 0.6496 0.036 Uiso 1 1 calc R . .
C74 C 0.38301(19) 0.50543(18) 0.66359(18) 0.0258(8) Uani 1 1 d . . .
H74 H 0.4186 0.5389 0.6639 0.031 Uiso 1 1 calc R . .
C75 C 0.54085(18) 0.41289(17) 0.77370(17) 0.0201(7) Uani 1 1 d . . .
C76 C 0.5156(2) 0.38511(18) 0.81846(18) 0.0248(8) Uani 1 1 d . . .
H76 H 0.4700 0.3611 0.8020 0.030 Uiso 1 1 calc R . .
C77 C 0.5560(2) 0.3919(2) 0.88651(19) 0.0308(9) Uani 1 1 d . . .
H77 H 0.5381 0.3727 0.9166 0.037 Uiso 1 1 calc R . .
C78 C 0.6226(2) 0.4268(2) 0.91089(19) 0.0320(9) Uani 1 1 d . . .
H78 H 0.6507 0.4310 0.9577 0.038 Uiso 1 1 calc R . .
C79 C 0.64811(19) 0.4553(2) 0.86712(19) 0.0293(9) Uani 1 1 d . . .
H79 H 0.6932 0.4804 0.8838 0.035 Uiso 1 1 calc R . .
C80 C 0.60801(18) 0.44751(18) 0.79872(18) 0.0240(8) Uani 1 1 d . . .
H80 H 0.6265 0.4659 0.7688 0.029 Uiso 1 1 calc R . .
F7 F 0.58720(19) 0.4198(3) 0.46061(18) 0.0625(13) Uani 0.754(4) 1 d PD A 1
F8 F 0.6702(3) 0.3455(3) 0.4807(2) 0.0828(15) Uani 0.754(4) 1 d PDU A 1
F9 F 0.6952(2) 0.4474(3) 0.52973(18) 0.0628(12) Uani 0.754(4) 1 d PDU A 1
F7' F 0.6134(6) 0.4621(7) 0.4936(6) 0.0625(13) Uani 0.246(4) 1 d PD A 2
F8' F 0.6256(10) 0.3571(9) 0.4590(7) 0.0828(15) Uani 0.246(4) 1 d PDU A 2
F9' F 0.7162(7) 0.4026(8) 0.5274(6) 0.0628(12) Uani 0.246(4) 1 d PDU A 2
F10 F 0.33653(12) 0.09137(12) 0.75987(12) 0.0389(6) Uani 1 1 d . A .
F11 F 0.31047(11) 0.19587(12) 0.78424(11) 0.0334(5) Uani 1 1 d . A .
F12 F 0.39109(12) 0.13099(14) 0.86034(11) 0.0436(6) Uani 1 1 d . A .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Os1 N4 101.45(13) . .
C1 Os1 N3 178.03(13) . .
N4 Os1 N3 76.63(10) . .
C1 Os1 N2 105.34(13) . .
N4 Os1 N2 153.20(10) . .
N3 Os1 N2 76.59(10) . .
C1 Os1 P2 90.16(11) . .
N4 Os1 P2 91.04(8) . .
N3 Os1 P2 90.30(8) . .
N2 Os1 P2 88.12(8) . .
C1 Os1 P1 91.13(11) . .
N4 Os1 P1 89.90(8) . .
N3 Os1 P1 88.45(8) . .
N2 Os1 P1 90.36(8) . .
P2 Os1 P1 178.23(3) . .
C15 P1 C16 104.72(16) . .
C15 P1 C22 104.49(17) . .
C16 P1 C22 103.56(16) . .
C15 P1 Os1 112.73(13) . .
C16 P1 Os1 113.14(11) . .
C22 P1 Os1 116.98(12) . .
C28 P2 C29 102.63(16) . .
C28 P2 C35 105.04(17) . .
C29 P2 C35 102.66(16) . .
C28 P2 Os1 113.13(12) . .
C29 P2 Os1 119.04(11) . .
C35 P2 Os1 112.79(11) . .
N2 N1 C3 105.2(3) . .
N1 N2 C5 110.4(3) . .
N1 N2 Os1 134.2(2) . .
C5 N2 Os1 115.0(2) . .
C6 N3 C10 122.5(3) . .
C6 N3 Os1 119.0(2) . .
C10 N3 Os1 118.5(2) . .
N5 N4 C11 110.4(3) . .
N5 N4 Os1 133.4(2) . .
C11 N4 Os1 116.1(2) . .
N4 N5 C13 105.1(3) . .
O1 C1 Os1 178.3(3) . .
F3 C2 F2 106.6(3) . .
F3 C2 F1 105.6(3) . .
F2 C2 F1 106.2(3) . .
F3 C2 C3 113.6(3) . .
F2 C2 C3 111.5(3) . .
F1 C2 C3 112.7(3) . .
N1 C3 C4 112.7(3) . .
N1 C3 C2 119.0(3) . .
C4 C3 C2 128.2(3) . .
C3 C4 C5 103.2(3) . .
N2 C5 C4 108.5(3) . .
N2 C5 C6 117.3(3) . .
C4 C5 C6 134.2(3) . .
N3 C6 C7 119.7(3) . .
N3 C6 C5 111.9(3) . .
C7 C6 C5 128.4(3) . .
C8 C7 C6 119.0(3) . .
C7 C8 C9 120.7(3) . .
C8 C9 C10 118.7(3) . .
N3 C10 C9 119.4(3) . .
N3 C10 C11 112.6(3) . .
C9 C10 C11 127.9(3) . .
N4 C11 C12 108.2(3) . .
N4 C11 C10 116.2(3) . .
C12 C11 C10 135.6(3) . .
C11 C12 C13 103.5(3) . .
N5 C13 C12 112.8(3) . .
N5 C13 C14 118.2(3) . .
C12 C13 C14 128.8(3) . .
F4' C14 F5 79.7(8) . .
F4' C14 F6 121.8(11) . .
F5 C14 F6 110.3(7) . .
F4' C14 F6' 130(3) . .
F5 C14 F6' 101(2) . .
F6 C14 F6' 12(2) . .
F4' C14 F4 30.6(8) . .
F5 C14 F4 106.7(4) . .
F6 C14 F4 98.2(7) . .
F6' C14 F4 109(2) . .
F4' C14 F5' 101.5(10) . .
F5 C14 F5' 22.2(6) . .
F6 C14 F5' 101.6(9) . .
F6' C14 F5' 90(2) . .
F4 C14 F5' 128.8(7) . .
F4' C14 C13 112.0(8) . .
F5 C14 C13 115.3(4) . .
F6 C14 C13 113.5(9) . .
F6' C14 C13 112(3) . .
F4 C14 C13 111.4(3) . .
F5' C14 C13 103.0(7) . .
C17 C16 C21 119.2(3) . .
C17 C16 P1 121.6(3) . .
C21 C16 P1 119.1(3) . .
C16 C17 C18 120.0(4) . .
C19 C18 C17 119.6(4) . .
C20 C19 C18 120.7(4) . .
C19 C20 C21 119.7(4) . .
C20 C21 C16 120.8(4) . .
C27 C22 C23 118.7(3) . .
C27 C22 P1 121.2(3) . .
C23 C22 P1 120.1(3) . .
C24 C23 C22 120.0(4) . .
C25 C24 C23 120.5(4) . .
C26 C25 C24 119.6(4) . .
C25 C26 C27 120.7(4) . .
C22 C27 C26 120.4(4) . .
C34 C29 C30 119.4(3) . .
C34 C29 P2 121.6(3) . .
C30 C29 P2 119.0(3) . .
C31 C30 C29 120.4(3) . .
C30 C31 C32 120.3(3) . .
C31 C32 C33 119.8(3) . .
C32 C33 C34 120.1(3) . .
C29 C34 C33 120.0(3) . .
C36 C35 C40 119.4(3) . .
C36 C35 P2 119.3(3) . .
C40 C35 P2 121.0(3) . .
C35 C36 C37 120.5(3) . .
C38 C37 C36 119.4(4) . .
C39 C38 C37 120.8(4) . .
C38 C39 C40 120.2(4) . .
C39 C40 C35 119.7(4) . .
C41 Os2 N9 101.79(13) . .
C41 Os2 N7 104.74(13) . .
N9 Os2 N7 153.47(10) . .
C41 Os2 N8 177.77(13) . .
N9 Os2 N8 76.63(11) . .
N7 Os2 N8 76.87(11) . .
C41 Os2 P3 92.20(10) . .
N9 Os2 P3 89.81(8) . .
N7 Os2 P3 88.81(8) . .
N8 Os2 P3 89.37(7) . .
C41 Os2 P4 89.55(10) . .
N9 Os2 P4 92.60(8) . .
N7 Os2 P4 88.00(8) . .
N8 Os2 P4 88.96(7) . .
P3 Os2 P4 176.67(3) . .
C55 P3 C62 105.07(16) . .
C55 P3 C56 104.26(17) . .
C62 P3 C56 103.04(15) . .
C55 P3 Os2 113.30(13) . .
C62 P3 Os2 116.98(11) . .
C56 P3 Os2 112.88(11) . .
C68 P4 C75 104.69(16) . .
C68 P4 C69 104.91(16) . .
C75 P4 C69 101.83(15) . .
C68 P4 Os2 112.59(12) . .
C75 P4 Os2 114.02(10) . .
C69 P4 Os2 117.41(11) . .
N7 N6 C43 105.2(3) . .
N6 N7 C45 110.1(3) . .
N6 N7 Os2 134.5(2) . .
C45 N7 Os2 115.4(2) . .
C50 N8 C46 122.3(3) . .
C50 N8 Os2 118.8(2) . .
C46 N8 Os2 118.9(2) . .
N10 N9 C51 110.6(3) . .
N10 N9 Os2 133.5(2) . .
C51 N9 Os2 115.8(2) . .
N9 N10 C53 105.4(3) . .
O2 C41 Os2 177.7(3) . .
F8' C42 F9 126.6(8) . .
F8' C42 F7 65.2(8) . .
F9 C42 F7 108.8(4) . .
F8' C42 F9' 100.6(10) . .
F9 C42 F9' 42.1(6) . .
F7 C42 F9' 132.8(7) . .
F8' C42 F7' 108.0(10) . .
F9 C42 F7' 70.1(6) . .
F7 C42 F7' 46.0(5) . .
F9' C42 F7' 109.7(8) . .
F8' C42 F8 37.3(8) . .
F9 C42 F8 104.9(4) . .
F7 C42 F8 100.4(4) . .
F9' C42 F8 67.3(7) . .
F7' C42 F8 134.2(6) . .
F8' C42 C43 114.3(8) . .
F9 C42 C43 115.3(3) . .
F7 C42 C43 114.8(3) . .
F9' C42 C43 112.0(6) . .
F7' C42 C43 111.7(6) . .
F8 C42 C43 111.1(4) . .
N6 C43 C44 112.9(3) . .
N6 C43 C42 119.6(3) . .
C44 C43 C42 127.5(3) . .
C43 C44 C45 103.3(3) . .
N7 C45 C44 108.6(3) . .
N7 C45 C46 116.9(3) . .
C44 C45 C46 134.5(3) . .
N8 C46 C47 119.9(3) . .
N8 C46 C45 111.9(3) . .
C47 C46 C45 128.3(3) . .
C48 C47 C46 118.8(3) . .
C47 C48 C49 120.9(3) . .
C48 C49 C50 118.5(3) . .
N8 C50 C49 119.6(3) . .
N8 C50 C51 112.2(3) . .
C49 C50 C51 128.1(3) . .
N9 C51 C52 108.2(3) . .
N9 C51 C50 116.5(3) . .
C52 C51 C50 135.3(3) . .
C53 C52 C51 103.3(3) . .
N10 C53 C52 112.5(3) . .
N10 C53 C54 119.1(3) . .
C52 C53 C54 128.5(3) . .
F12 C54 F10 107.1(3) . .
F12 C54 F11 107.0(3) . .
F10 C54 F11 105.4(3) . .
F12 C54 C53 111.6(3) . .
F10 C54 C53 112.6(3) . .
F11 C54 C53 112.8(3) . .
C61 C56 C57 118.8(3) . .
C61 C56 P3 120.3(3) . .
C57 C56 P3 120.8(3) . .
C58 C57 C56 120.5(4) . .
C57 C58 C59 120.7(4) . .
C58 C59 C60 119.7(4) . .
C61 C60 C59 120.0(4) . .
C60 C61 C56 120.4(4) . .
C67 C62 C63 118.5(3) . .
C67 C62 P3 120.5(3) . .
C63 C62 P3 120.9(3) . .
C64 C63 C62 120.8(4) . .
C65 C64 C63 120.4(4) . .
C64 C65 C66 119.1(4) . .
C67 C66 C65 120.7(4) . .
C66 C67 C62 120.3(3) . .
C70 C69 C74 118.5(3) . .
C70 C69 P4 120.3(3) . .
C74 C69 P4 121.2(3) . .
C71 C70 C69 120.5(3) . .
C70 C71 C72 120.4(3) . .
C73 C72 C71 119.4(3) . .
C74 C73 C72 120.5(3) . .
C73 C74 C69 120.8(3) . .
C76 C75 C80 118.7(3) . .
C76 C75 P4 120.0(3) . .
C80 C75 P4 121.2(3) . .
C77 C76 C75 120.9(3) . .
C76 C77 C78 120.0(4) . .
C79 C78 C77 119.9(3) . .
C78 C79 C80 120.1(3) . .
C79 C80 C75 120.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C1 1.868(3) .
Os1 N4 2.069(3) .
Os1 N3 2.081(3) .
Os1 N2 2.084(3) .
Os1 P2 2.3689(9) .
Os1 P1 2.3702(9) .
P1 C15 1.813(3) .
P1 C16 1.822(3) .
P1 C22 1.823(4) .
P2 C28 1.815(3) .
P2 C29 1.826(3) .
P2 C35 1.826(4) .
O1 C1 1.151(4) .
N1 N2 1.344(4) .
N1 C3 1.351(4) .
N2 C5 1.365(4) .
N3 C6 1.345(4) .
N3 C10 1.353(4) .
N4 N5 1.341(4) .
N4 C11 1.375(4) .
N5 C13 1.349(4) .
C2 F3 1.338(4) .
C2 F2 1.340(4) .
C2 F1 1.346(4) .
C2 C3 1.474(4) .
C3 C4 1.382(5) .
C4 C5 1.390(4) .
C5 C6 1.452(4) .
C6 C7 1.387(4) .
C7 C8 1.378(5) .
C8 C9 1.387(5) .
C9 C10 1.389(5) .
C10 C11 1.446(5) .
C11 C12 1.382(5) .
C12 C13 1.383(5) .
C13 C14 1.473(5) .
C14 F4' 1.280(13) .
C14 F5 1.301(6) .
C14 F6 1.336(8) .
C14 F6' 1.34(2) .
C14 F4 1.383(6) .
C14 F5' 1.469(14) .
C16 C17 1.384(5) .
C16 C21 1.393(5) .
C17 C18 1.398(5) .
C18 C19 1.380(6) .
C19 C20 1.375(6) .
C20 C21 1.376(5) .
C22 C27 1.384(5) .
C22 C23 1.401(5) .
C23 C24 1.386(5) .
C24 C25 1.379(6) .
C25 C26 1.371(6) .
C26 C27 1.386(5) .
C29 C34 1.380(5) .
C29 C30 1.392(5) .
C30 C31 1.374(5) .
C31 C32 1.380(5) .
C32 C33 1.381(5) .
C33 C34 1.395(5) .
C35 C36 1.383(5) .
C35 C40 1.393(5) .
C36 C37 1.389(5) .
C37 C38 1.378(6) .
C38 C39 1.369(6) .
C39 C40 1.387(5) .
Os2 C41 1.866(3) .
Os2 N9 2.070(3) .
Os2 N7 2.072(3) .
Os2 N8 2.074(3) .
Os2 P3 2.3706(8) .
Os2 P4 2.3758(8) .
P3 C55 1.814(4) .
P3 C62 1.826(3) .
P3 C56 1.827(3) .
P4 C68 1.812(3) .
P4 C75 1.822(3) .
P4 C69 1.823(3) .
O2 C41 1.153(4) .
N6 N7 1.342(4) .
N6 C43 1.348(4) .
N7 C45 1.370(4) .
N8 C50 1.352(4) .
N8 C46 1.352(4) .
N9 N10 1.336(4) .
N9 C51 1.370(4) .
N10 C53 1.352(4) .
C42 F8' 1.286(13) .
C42 F9 1.308(5) .
C42 F7 1.322(5) .
C42 F9' 1.324(12) .
C42 F7' 1.359(12) .
C42 F8 1.374(6) .
C42 C43 1.467(5) .
C43 C44 1.378(5) .
C44 C45 1.383(5) .
C45 C46 1.453(5) .
C46 C47 1.386(5) .
C47 C48 1.381(5) .
C48 C49 1.389(5) .
C49 C50 1.392(4) .
C50 C51 1.446(5) .
C51 C52 1.392(5) .
C52 C53 1.384(4) .
C53 C54 1.481(5) .
C54 F12 1.333(4) .
C54 F10 1.339(4) .
C54 F11 1.343(4) .
C56 C61 1.390(5) .
C56 C57 1.395(5) .
C57 C58 1.373(6) .
C58 C59 1.376(7) .
C59 C60 1.387(6) .
C60 C61 1.386(5) .
C62 C67 1.385(5) .
C62 C63 1.393(5) .
C63 C64 1.379(5) .
C64 C65 1.377(6) .
C65 C66 1.384(6) .
C66 C67 1.383(5) .
C69 C70 1.389(5) .
C69 C74 1.398(5) .
C70 C71 1.388(5) .
C71 C72 1.388(5) .
C72 C73 1.379(5) .
C73 C74 1.378(5) .
C75 C76 1.391(5) .
C75 C80 1.393(5) .
C76 C77 1.382(5) .
C77 C78 1.386(5) .
C78 C79 1.381(6) .
C79 C80 1.389(5) .
