#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180033 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/27/7032760.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_7032760
loop_
_publ_author_name
'Wang, Yong'
'Ma, Xiao'
'Hu, Shengmin'
'Wen, Yuehong'
'Xue, Zhenzhen'
'Zhu, Xiaoquan'
'Zhang, Xudong'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, crystal structures, MMCT and magnetic properties of four
 one-dimensional cyanide-bridged complexes comprised of M(II)-CN-Fe(III)
 (M = Fe, Ru, Os).
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17453
_journal_page_last               17462
_journal_paper_doi               10.1039/c4dt02272f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C38 H30 Cl0 F6 Fe N8 O2 Os P'
_chemical_formula_weight         1021.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.893(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.291(11)
_cell_length_b                   12.386(5)
_cell_length_c                   24.808(10)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.0965
_cell_volume                     8065(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30974
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.177
_refine_diff_density_max         2.147
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9159
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+26.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                7398
_reflns_number_total             9159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02272f2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032756--7032760.cif.
;
_cod_original_cell_volume        8065(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.164464(12) 0.34298(2) 0.099859(12) 0.05451(13) Uani 1 1 d . . .
Fe1 Fe 0.24675(4) -0.00250(8) 0.19865(5) 0.0527(3) Uani 1 1 d . . .
C1 C 0.1956(3) 0.1983(6) 0.1164(3) 0.0533(16) Uani 1 1 d . . .
C2 C 0.1940(4) 0.3787(6) 0.1795(4) 0.064(2) Uani 1 1 d . . .
C22 C 0.0974(4) 0.2597(8) -0.0136(4) 0.084(3) Uani 1 1 d . . .
H22A H 0.0743 0.2418 0.0064 0.101 Uiso 1 1 calc R . .
C21 C 0.0854(5) 0.2332(10) -0.0715(5) 0.107(4) Uani 1 1 d . . .
H21A H 0.0548 0.1999 -0.0897 0.129 Uiso 1 1 calc R . .
C20 C 0.1210(6) 0.2589(11) -0.0996(6) 0.112(4) Uani 1 1 d U . .
H20A H 0.1146 0.2424 -0.1375 0.134 Uiso 1 1 calc R . .
C19 C 0.1665(5) 0.3093(9) -0.0716(4) 0.089(3) Uani 1 1 d . . .
H19A H 0.1912 0.3256 -0.0898 0.106 Uiso 1 1 calc R . .
C18 C 0.1732(4) 0.3333(6) -0.0175(4) 0.068(2) Uani 1 1 d . . .
C17 C 0.2206(4) 0.3835(7) 0.0168(4) 0.072(2) Uani 1 1 d . . .
C16 C 0.2584(5) 0.4228(9) -0.0079(6) 0.105(4) Uani 1 1 d . . .
H16A H 0.2547 0.4158 -0.0461 0.126 Uiso 1 1 calc R . .
C15 C 0.2999(6) 0.4707(11) 0.0265(7) 0.116(4) Uani 1 1 d U . .
H15A H 0.3244 0.4999 0.0111 0.139 Uiso 1 1 calc R . .
C14 C 0.3068(5) 0.4775(9) 0.0816(8) 0.123(5) Uani 1 1 d . . .
H14A H 0.3369 0.5064 0.1043 0.148 Uiso 1 1 calc R . .
C13 C 0.2686(4) 0.4408(8) 0.1056(5) 0.089(3) Uani 1 1 d . . .
H13A H 0.2729 0.4475 0.1440 0.106 Uiso 1 1 calc R . .
C12 C 0.0846(4) 0.2079(9) 0.1324(5) 0.096(3) Uani 1 1 d . . .
H12A H 0.1064 0.1499 0.1327 0.115 Uiso 1 1 calc R . .
C11 C 0.0396(6) 0.1912(13) 0.1467(8) 0.139(6) Uani 1 1 d . . .
H11A H 0.0298 0.1218 0.1535 0.167 Uiso 1 1 calc R . .
C10 C 0.0098(7) 0.2774(16) 0.1506(8) 0.156(6) Uani 1 1 d U . .
H10A H -0.0196 0.2670 0.1619 0.187 Uiso 1 1 calc R . .
C9 C 0.0223(5) 0.3752(13) 0.1385(7) 0.131(5) Uani 1 1 d . . .
H9A H 0.0026 0.4342 0.1426 0.157 Uiso 1 1 calc R . .
C8 C 0.0654(4) 0.3893(9) 0.1197(5) 0.088(3) Uani 1 1 d . . .
C7 C 0.0815(4) 0.4943(8) 0.1034(5) 0.086(3) Uani 1 1 d . . .
C6 C 0.0545(6) 0.5879(11) 0.1024(6) 0.127(5) Uani 1 1 d . . .
H6A H 0.0240 0.5868 0.1123 0.152 Uiso 1 1 calc R . .
C5 C 0.0721(8) 0.6826(12) 0.0869(7) 0.150(7) Uani 1 1 d . . .
H5A H 0.0541 0.7465 0.0863 0.180 Uiso 1 1 calc R . .
C4 C 0.1165(7) 0.6812(9) 0.0725(7) 0.135(6) Uani 1 1 d . . .
H4A H 0.1290 0.7445 0.0611 0.162 Uiso 1 1 calc R . .
C3 C 0.1432(5) 0.5855(8) 0.0747(5) 0.101(4) Uani 1 1 d . . .
H3A H 0.1741 0.5856 0.0656 0.122 Uiso 1 1 calc R . .
C23 C 0.1525(3) -0.0080(6) 0.2306(4) 0.0609(18) Uani 1 1 d . A .
C24 C 0.1072(3) -0.0648(8) 0.2297(5) 0.087(3) Uani 1 1 d . . .
H24A H 0.0999 -0.1292 0.2099 0.105 Uiso 1 1 calc R . .
C25 C 0.0743(5) -0.0269(12) 0.2575(7) 0.129(5) Uani 1 1 d . . .
H25A H 0.0442 -0.0641 0.2557 0.155 Uiso 1 1 calc R . .
C26 C 0.0853(5) 0.0679(13) 0.2889(8) 0.145(6) Uani 1 1 d . . .
H26A H 0.0632 0.0923 0.3089 0.174 Uiso 1 1 calc R . .
C27 C 0.1280(4) 0.1245(11) 0.2904(6) 0.110(4) Uani 1 1 d . . .
H27A H 0.1342 0.1891 0.3103 0.132 Uiso 1 1 calc R . .
C28 C 0.1636(4) 0.0872(7) 0.2624(4) 0.072(2) Uani 1 1 d . . .
C29 C 0.2103(3) 0.1476(6) 0.2707(4) 0.062(2) Uani 1 1 d . A .
H29A H 0.2141 0.2103 0.2921 0.074 Uiso 1 1 calc R . .
C30A C 0.2908(10) 0.1965(18) 0.2550(12) 0.062(6) Uani 0.54(4) 1 d P A 1
H30A H 0.2980 0.2370 0.2898 0.074 Uiso 0.54(4) 1 calc PR A 1
H30B H 0.2832 0.2470 0.2239 0.074 Uiso 0.54(4) 1 calc PR A 1
C31A C 0.3356(7) 0.1254(16) 0.2535(10) 0.066(6) Uani 0.54(4) 1 d P A 1
H31A H 0.3642 0.1685 0.2500 0.079 Uiso 0.54(4) 1 calc PR A 1
H31B H 0.3462 0.0817 0.2871 0.079 Uiso 0.54(4) 1 calc PR A 1
C30B C 0.2981(15) 0.165(2) 0.2735(16) 0.073(8) Uani 0.46(4) 1 d P A 2
H30C H 0.2962 0.2363 0.2884 0.088 Uiso 0.46(4) 1 calc PR A 2
H30D H 0.3178 0.1189 0.3034 0.088 Uiso 0.46(4) 1 calc PR A 2
C31B C 0.3221(9) 0.169(2) 0.2273(12) 0.063(7) Uani 0.46(4) 1 d P A 2
H31C H 0.3579 0.1875 0.2411 0.075 Uiso 0.46(4) 1 calc PR A 2
H31D H 0.3054 0.2220 0.1995 0.075 Uiso 0.46(4) 1 calc PR A 2
C32 C 0.3471(3) 0.0176(7) 0.1789(4) 0.0630(19) Uani 1 1 d . A .
H32A H 0.3794 0.0482 0.1878 0.076 Uiso 1 1 calc R . .
C33 C 0.3373(3) -0.0688(7) 0.1396(3) 0.0618(19) Uani 1 1 d . . .
C34 C 0.3754(4) -0.0949(8) 0.1134(4) 0.082(3) Uani 1 1 d . . .
H34A H 0.4063 -0.0582 0.1239 0.099 Uiso 1 1 calc R . .
C35 C 0.3679(5) -0.1748(10) 0.0720(6) 0.101(4) Uani 1 1 d . . .
H35A H 0.3930 -0.1897 0.0543 0.122 Uiso 1 1 calc R . .
C36 C 0.3228(5) -0.2305(9) 0.0582(5) 0.096(3) Uani 1 1 d . . .
H36A H 0.3176 -0.2845 0.0312 0.115 Uiso 1 1 calc R . .
C37 C 0.2854(4) -0.2078(7) 0.0834(4) 0.074(2) Uani 1 1 d . . .
H37A H 0.2553 -0.2473 0.0730 0.089 Uiso 1 1 calc R . .
C38 C 0.2906(3) -0.1271(6) 0.1244(3) 0.0587(18) Uani 1 1 d . A .
N1 N 0.2141(3) 0.1132(5) 0.1282(3) 0.0643(17) Uani 1 1 d . . .
N2 N 0.2139(3) 0.4002(6) 0.2257(3) 0.081(2) Uani 1 1 d . . .
N6 N 0.1406(3) 0.3092(5) 0.0131(3) 0.0620(16) Uani 1 1 d . . .
N5 N 0.2252(3) 0.3954(5) 0.0722(3) 0.0668(17) Uani 1 1 d . . .
N4 N 0.0972(3) 0.3052(6) 0.1184(3) 0.0709(18) Uani 1 1 d . . .
N3 N 0.1254(3) 0.4930(6) 0.0895(3) 0.075(2) Uani 1 1 d . . .
N7 N 0.3155(2) 0.0561(5) 0.2027(3) 0.0634(17) Uani 1 1 d . . .
N8 N 0.2467(2) 0.1200(5) 0.2506(3) 0.0559(14) Uani 1 1 d . . .
O1 O 0.1821(2) -0.0484(5) 0.2019(3) 0.0734(16) Uani 1 1 d . . .
O2 O 0.2534(2) -0.1118(4) 0.1474(2) 0.0589(12) Uani 1 1 d . . .
P2 P -0.0207(4) 0.0243(8) 0.0125(4) 0.153(4) Uani 0.50 1 d PDU . 1
F9 F -0.0796(4) 0.002(2) -0.0100(10) 0.233(11) Uani 0.50 1 d PDU . 1
F8 F 0.0379(5) 0.0458(19) 0.0389(9) 0.214(10) Uani 0.50 1 d PDU . 1
F7 F -0.0319(10) 0.1461(12) 0.0224(10) 0.224(12) Uani 0.50 1 d PD . 1
F6 F -0.0311(11) 0.006(2) 0.0705(8) 0.256(13) Uani 0.50 1 d PDU . 1
F5 F -0.0098(8) -0.0993(10) 0.0053(10) 0.195(10) Uani 0.50 1 d PDU . 1
F4 F -0.0162(9) 0.0518(19) -0.0483(6) 0.211(11) Uani 0.50 1 d PD . 1
P1 P 0.5000 0.1361(5) 0.2500 0.1245(19) Uani 1 2 d SD . .
F1 F 0.4745(6) 0.0520(11) 0.2042(4) 0.170(10) Uani 0.45(2) 1 d PDU B 2
F2 F 0.4502(4) 0.1361(14) 0.2708(8) 0.146(9) Uani 0.45(2) 1 d PDU B 2
F3 F 0.4773(7) 0.2343(12) 0.2090(7) 0.184(11) Uani 0.45(2) 1 d PDU B 2
F1A F 0.4614(4) 0.2178(11) 0.2597(7) 0.199(10) Uani 0.55(2) 1 d PDU B 1
F2A F 0.4714(5) 0.1226(11) 0.1854(3) 0.134(7) Uani 0.55(2) 1 d PDU B 1
F3A F 0.4646(6) 0.0374(12) 0.2607(6) 0.173(9) Uani 0.55(2) 1 d PDU B 1
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C2 Os1 C1 87.7(3) . .
C2 Os1 N4 88.4(3) . .
C1 Os1 N4 96.1(3) . .
C2 Os1 N5 96.7(3) . .
C1 Os1 N5 90.9(3) . .
N4 Os1 N5 171.5(3) . .
C2 Os1 N6 173.7(3) . .
C1 Os1 N6 91.6(3) . .
N4 Os1 N6 97.9(3) . .
N5 Os1 N6 77.0(3) . .
C2 Os1 N3 88.8(3) . .
C1 Os1 N3 172.5(3) . .
N4 Os1 N3 77.2(3) . .
N5 Os1 N3 96.1(3) . .
N6 Os1 N3 92.6(3) . .
O1 Fe1 O2 94.3(2) . .
O1 Fe1 N7 173.6(3) . .
O2 Fe1 N7 91.9(2) . .
O1 Fe1 N8 92.1(3) . .
O2 Fe1 N8 173.5(3) . .
N7 Fe1 N8 81.8(3) . .
O1 Fe1 N2 92.4(3) . 4_545
O2 Fe1 N2 93.8(3) . 4_545
N7 Fe1 N2 85.7(3) . 4_545
N8 Fe1 N2 87.3(3) . 4_545
O1 Fe1 N1 92.8(3) . .
O2 Fe1 N1 91.4(2) . .
N7 Fe1 N1 88.6(3) . .
N8 Fe1 N1 87.0(3) . .
N2 Fe1 N1 172.4(3) 4_545 .
N1 C1 Os1 177.6(6) . .
N2 C2 Os1 176.4(9) . .
N6 C22 C21 122.5(11) . .
N6 C22 H22A 118.8 . .
C21 C22 H22A 118.8 . .
C20 C21 C22 117.2(12) . .
C20 C21 H21A 121.4 . .
C22 C21 H21A 121.4 . .
C21 C20 C19 120.4(12) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C18 C19 C20 117.3(12) . .
C18 C19 H19A 121.4 . .
C20 C19 H19A 121.4 . .
C19 C18 N6 125.7(11) . .
C19 C18 C17 122.1(10) . .
N6 C18 C17 112.1(8) . .
N5 C17 C16 121.6(11) . .
N5 C17 C18 117.1(8) . .
C16 C17 C18 121.2(10) . .
C15 C16 C17 117.3(13) . .
C15 C16 H16A 121.3 . .
C17 C16 H16A 121.3 . .
C14 C15 C16 122.3(14) . .
C14 C15 H15A 118.9 . .
C16 C15 H15A 118.9 . .
C15 C14 C13 120.0(13) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
N5 C13 C14 119.7(12) . .
N5 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
N4 C12 C11 121.0(12) . .
N4 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C10 C11 C12 119.4(15) . .
C10 C11 H11A 120.3 . .
C12 C11 H11A 120.3 . .
C9 C10 C11 120.6(17) . .
C9 C10 H10A 119.7 . .
C11 C10 H10A 119.7 . .
C10 C9 C8 119.2(15) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
N4 C8 C9 121.0(11) . .
N4 C8 C7 115.5(9) . .
C9 C8 C7 123.3(10) . .
N3 C7 C6 121.4(11) . .
N3 C7 C8 114.8(8) . .
C6 C7 C8 123.8(11) . .
C5 C6 C7 120.3(13) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C4 C5 C6 118.3(12) . .
C4 C5 H5A 120.8 . .
C6 C5 H5A 120.8 . .
C5 C4 C3 120.0(13) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N3 C3 C4 121.2(12) . .
N3 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
O1 C23 C28 123.7(8) . .
O1 C23 C24 117.8(8) . .
C28 C23 C24 118.5(8) . .
C25 C24 C23 121.1(11) . .
C25 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C24 C25 C26 120.1(11) . .
C24 C25 H25A 119.9 . .
C26 C25 H25A 119.9 . .
C27 C26 C25 120.4(11) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C26 C27 C28 121.2(12) . .
C26 C27 H27A 119.4 . .
C28 C27 H27A 119.4 . .
C23 C28 C27 118.6(9) . .
C23 C28 C29 124.1(7) . .
C27 C28 C29 117.2(9) . .
N8 C29 C28 123.9(7) . .
N8 C29 H29A 118.0 . .
C28 C29 H29A 118.0 . .
N8 C30A C31A 105.3(17) . .
N8 C30A H30A 110.7 . .
C31A C30A H30A 110.7 . .
N8 C30A H30B 110.7 . .
C31A C30A H30B 110.7 . .
H30A C30A H30B 108.8 . .
N7 C31A C30A 104.1(18) . .
N7 C31A H31A 110.9 . .
C30A C31A H31A 110.9 . .
N7 C31A H31B 110.9 . .
C30A C31A H31B 110.9 . .
H31A C31A H31B 109.0 . .
C31B C30B N8 107(3) . .
C31B C30B H30C 110.3 . .
N8 C30B H30C 110.3 . .
C31B C30B H30D 110.3 . .
N8 C30B H30D 110.3 . .
H30C C30B H30D 108.5 . .
C30B C31B N7 104(2) . .
C30B C31B H31C 110.9 . .
N7 C31B H31C 110.9 . .
C30B C31B H31D 110.9 . .
N7 C31B H31D 110.9 . .
H31C C31B H31D 108.9 . .
N7 C32 C33 125.5(8) . .
N7 C32 H32A 117.2 . .
C33 C32 H32A 117.2 . .
C34 C33 C32 117.8(8) . .
C34 C33 C38 118.9(8) . .
C32 C33 C38 123.2(7) . .
C35 C34 C33 121.6(10) . .
C35 C34 H34A 119.2 . .
C33 C34 H34A 119.2 . .
C36 C35 C34 118.7(10) . .
C36 C35 H35A 120.6 . .
C34 C35 H35A 120.6 . .
C37 C36 C35 121.0(10) . .
C37 C36 H36A 119.5 . .
C35 C36 H36A 119.5 . .
C36 C37 C38 122.5(10) . .
C36 C37 H37A 118.7 . .
C38 C37 H37A 118.7 . .
O2 C38 C37 118.8(8) . .
O2 C38 C33 124.0(7) . .
C37 C38 C33 117.2(8) . .
C1 N1 Fe1 145.1(6) . .
C2 N2 Fe1 160.1(7) . 4
C22 N6 C18 116.8(8) . .
C22 N6 Os1 125.5(7) . .
C18 N6 Os1 117.5(6) . .
C17 N5 C13 119.0(9) . .
C17 N5 Os1 116.3(6) . .
C13 N5 Os1 124.7(7) . .
C12 N4 C8 118.4(9) . .
C12 N4 Os1 125.1(7) . .
C8 N4 Os1 116.3(7) . .
C3 N3 C7 118.8(8) . .
C3 N3 Os1 125.2(7) . .
C7 N3 Os1 115.8(6) . .
C32 N7 C31A 118.1(9) . .
C32 N7 C31B 121.0(10) . .
C31A N7 C31B 32.6(9) . .
C32 N7 Fe1 126.4(6) . .
C31A N7 Fe1 111.9(8) . .
C31B N7 Fe1 111.3(9) . .
C29 N8 C30B 120.8(15) . .
C29 N8 C30A 119.5(11) . .
C30B N8 C30A 23.0(11) . .
C29 N8 Fe1 126.6(6) . .
C30B N8 Fe1 111.5(14) . .
C30A N8 Fe1 112.6(11) . .
C23 O1 Fe1 129.3(5) . .
C38 O2 Fe1 128.5(5) . .
F5 P2 F4 104.1(13) 5 5
F5 P2 F8 100.9(13) 5 5
F4 P2 F8 98.2(13) 5 5
F5 P2 P2 64.4(9) 5 5
F4 P2 P2 62.8(9) 5 5
F8 P2 P2 62.0(8) 5 5
F5 P2 F6 131.7(12) 5 .
F4 P2 F6 67.6(11) 5 .
F8 P2 F6 127.1(12) 5 .
P2 P2 F6 130.5(13) 5 .
F5 P2 F7 64.5(11) 5 .
F4 P2 F7 130.2(12) 5 .
F8 P2 F7 131.0(12) 5 .
P2 P2 F7 128.9(12) 5 .
F6 P2 F7 84.6(13) . .
F5 P2 F9 129.9(12) 5 .
F4 P2 F9 124.3(12) 5 .
F8 P2 F9 63.3(10) 5 .
P2 P2 F9 125.2(11) 5 .
F6 P2 F9 82.9(13) . .
F7 P2 F9 89.8(13) . .
F5 P2 F8 52.7(11) 5 .
F4 P2 F8 54.0(10) 5 .
F8 P2 F8 119.5(9) 5 .
P2 P2 F8 57.6(9) 5 .
F6 P2 F8 93.6(10) . .
F7 P2 F8 89.5(9) . .
F9 P2 F8 176.5(12) . .
F5 P2 F5 117.5(10) 5 .
F4 P2 F5 48.3(10) 5 .
F8 P2 F5 50.9(10) 5 .
P2 P2 F5 53.0(9) 5 .
F6 P2 F5 92.8(10) . .
F7 P2 F5 177.5(12) . .
F9 P2 F5 89.9(9) . .
F8 P2 F5 90.5(9) . .
F5 P2 F4 49.3(10) 5 .
F4 P2 F4 119.3(9) 5 .
F8 P2 F4 53.5(10) 5 .
P2 P2 F4 56.4(9) 5 .
F6 P2 F4 173.1(13) . .
F7 P2 F4 90.6(9) . .
F9 P2 F4 92.1(9) . .
F8 P2 F4 91.4(9) . .
F5 P2 F4 91.9(9) . .
P2 F9 F8 56.3(8) . 5
F5 F8 F4 113.3(15) 5 5
F5 F8 P2 67.4(11) 5 5
F4 F8 P2 66.1(10) 5 5
F5 F8 P2 56.8(10) 5 .
F4 F8 P2 59.6(10) 5 .
P2 F8 P2 60.5(9) 5 .
F5 F8 F9 97.9(17) 5 5
F4 F8 F9 97.9(16) 5 5
P2 F8 F9 60.4(9) 5 5
P2 F8 F9 120.8(13) . 5
P2 F7 F5 52.5(8) . 5
P2 F6 F4 54.2(8) . 5
F4 F5 F8 122.1(17) 5 5
F4 F5 P2 73.1(12) 5 5
F8 F5 P2 70.6(12) 5 5
F4 F5 P2 61.9(11) 5 .
F8 F5 P2 61.7(11) 5 .
P2 F5 P2 62.5(10) 5 .
F4 F5 F7 103.4(17) 5 5
F8 F5 F7 98.4(17) 5 5
P2 F5 F7 63.1(11) 5 5
P2 F5 F7 125.6(14) . 5
F5 F4 F8 115.6(17) 5 5
F5 F4 P2 69.8(11) 5 5
F8 F4 P2 66.4(10) 5 5
F5 F4 P2 57.6(11) 5 .
F8 F4 P2 60.4(10) 5 .
P2 F4 P2 60.7(9) 5 .
F5 F4 F6 99.7(16) 5 5
F8 F4 F6 95.0(15) 5 5
P2 F4 F6 58.2(10) 5 5
P2 F4 F6 118.9(13) . 5
F1A P1 F1A 96.9(10) 2_655 .
F1A P1 F1 121.2(9) 2_655 .
F1A P1 F1 111.7(9) . .
F1A P1 F1 111.7(9) 2_655 2_655
F1A P1 F1 121.2(9) . 2_655
F1 P1 F1 96.1(10) . 2_655
F1A P1 F2 138.0(9) 2_655 .
F1A P1 F2 42.0(7) . .
F1 P1 F2 89.3(7) . .
F1 P1 F2 90.8(6) 2_655 .
F1A P1 F2 42.0(7) 2_655 2_655
F1A P1 F2 138.0(9) . 2_655
F1 P1 F2 90.8(6) . 2_655
F1 P1 F2 89.3(7) 2_655 2_655
F2 P1 F2 180.0(15) . 2_655
F1A P1 F2A 94.7(6) 2_655 .
F1A P1 F2A 93.4(7) . .
F1 P1 F2A 36.4(6) . .
F1 P1 F2A 131.6(8) 2_655 .
F2 P1 F2A 95.8(9) . .
F2 P1 F2A 84.2(9) 2_655 .
F1A P1 F2A 93.4(7) 2_655 2_655
F1A P1 F2A 94.7(6) . 2_655
F1 P1 F2A 131.6(8) . 2_655
F1 P1 F2A 36.4(6) 2_655 2_655
F2 P1 F2A 84.2(9) . 2_655
F2 P1 F2A 95.8(9) 2_655 2_655
F2A P1 F2A 167.9(10) . 2_655
F1A P1 F3 55.4(8) 2_655 2_655
F1A P1 F3 63.8(8) . 2_655
F1 P1 F3 172.4(10) . 2_655
F1 P1 F3 91.5(8) 2_655 2_655
F2 P1 F3 90.5(8) . 2_655
F2 P1 F3 89.5(8) 2_655 2_655
F2A P1 F3 136.2(10) . 2_655
F2A P1 F3 55.9(8) 2_655 2_655
F1A P1 F3 63.8(8) 2_655 .
F1A P1 F3 55.4(8) . .
F1 P1 F3 91.5(8) . .
F1 P1 F3 172.4(10) 2_655 .
F2 P1 F3 89.5(8) . .
F2 P1 F3 90.5(8) 2_655 .
F2A P1 F3 55.9(8) . .
F2A P1 F3 136.2(10) 2_655 .
F3 P1 F3 80.9(15) 2_655 .
F1A P1 F3A 172.6(10) 2_655 .
F1A P1 F3A 90.3(7) . .
F1 P1 F3A 56.7(8) . .
F1 P1 F3A 62.9(8) 2_655 .
F2 P1 F3A 48.9(8) . .
F2 P1 F3A 131.1(11) 2_655 .
F2A P1 F3A 86.3(6) . .
F2A P1 F3A 84.6(7) 2_655 .
F3 P1 F3A 127.7(9) 2_655 .
F3 P1 F3A 122.2(9) . .
F1A P1 F3A 90.3(7) 2_655 2_655
F1A P1 F3A 172.6(10) . 2_655
F1 P1 F3A 62.9(8) . 2_655
F1 P1 F3A 56.7(8) 2_655 2_655
F2 P1 F3A 131.1(11) . 2_655
F2 P1 F3A 48.9(8) 2_655 2_655
F2A P1 F3A 84.6(7) . 2_655
F2A P1 F3A 86.3(6) 2_655 2_655
F3 P1 F3A 122.2(9) 2_655 2_655
F3 P1 F3A 127.7(9) . 2_655
F3A P1 F3A 82.4(14) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C2 1.968(9) .
Os1 C1 1.978(7) .
Os1 N4 2.064(8) .
Os1 N5 2.065(7) .
Os1 N6 2.114(7) .
Os1 N3 2.123(7) .
Fe1 O1 1.876(6) .
Fe1 O2 1.899(5) .
Fe1 N7 1.989(7) .
Fe1 N8 1.990(6) .
Fe1 N2 2.242(8) 4_545
Fe1 N1 2.248(7) .
C1 N1 1.170(10) .
C2 N2 1.157(10) .
C22 N6 1.332(12) .
C22 C21 1.421(14) .
C22 H22A 0.9300 .
C21 C20 1.379(18) .
C21 H21A 0.9300 .
C20 C19 1.394(17) .
C20 H20A 0.9300 .
C19 C18 1.337(13) .
C19 H19A 0.9300 .
C18 N6 1.353(11) .
C18 C17 1.477(14) .
C17 N5 1.352(11) .
C17 C16 1.422(14) .
C16 C15 1.356(18) .
C16 H16A 0.9300 .
C15 C14 1.330(19) .
C15 H15A 0.9300 .
C14 C13 1.411(16) .
C14 H14A 0.9300 .
C13 N5 1.366(12) .
C13 H13A 0.9300 .
C12 N4 1.326(12) .
C12 C11 1.384(16) .
C12 H12A 0.9300 .
C11 C10 1.36(2) .
C11 H11A 0.9300 .
C10 C9 1.32(2) .
C10 H10A 0.9300 .
C9 C8 1.390(16) .
C9 H9A 0.9300 .
C8 N4 1.363(12) .
C8 C7 1.464(15) .
C7 N3 1.335(12) .
C7 C6 1.370(13) .
C6 C5 1.36(2) .
C6 H6A 0.9300 .
C5 C4 1.35(2) .
C5 H5A 0.9300 .
C4 C3 1.385(14) .
C4 H4A 0.9300 .
C3 N3 1.334(13) .
C3 H3A 0.9300 .
C23 O1 1.313(9) .
C23 C28 1.406(12) .
C23 C24 1.418(12) .
C24 C25 1.359(14) .
C24 H24A 0.9300 .
C25 C26 1.395(18) .
C25 H25A 0.9300 .
C26 C27 1.351(17) .
C26 H26A 0.9300 .
C27 C28 1.417(13) .
C27 H27A 0.9300 .
C28 C29 1.443(12) .
C29 N8 1.276(10) .
C29 H29A 0.9300 .
C30A N8 1.51(2) .
C30A C31A 1.52(4) .
C30A H30A 0.9700 .
C30A H30B 0.9700 .
C31A N7 1.50(2) .
C31A H31A 0.9700 .
C31A H31B 0.9700 .
C30B C31B 1.47(4) .
C30B N8 1.47(4) .
C30B H30C 0.9700 .
C30B H30D 0.9700 .
C31B N7 1.52(2) .
C31B H31C 0.9700 .
C31B H31D 0.9700 .
C32 N7 1.263(10) .
C32 C33 1.423(12) .
C32 H32A 0.9300 .
C33 C34 1.404(11) .
C33 C38 1.423(12) .
C34 C35 1.400(15) .
C34 H34A 0.9300 .
C35 C36 1.369(16) .
C35 H35A 0.9300 .
C36 C37 1.365(14) .
C36 H36A 0.9300 .
C37 C38 1.406(12) .
C37 H37A 0.9300 .
C38 O2 1.308(9) .
N2 Fe1 2.242(8) 4
P2 F5 1.40(2) 5
P2 F4 1.48(2) 5
P2 F8 1.51(2) 5
P2 P2 1.55(2) 5
P2 F6 1.556(9) .
P2 F7 1.572(9) .
P2 F9 1.575(9) .
P2 F8 1.576(9) .
P2 F5 1.579(9) .
P2 F4 1.584(9) .
F9 F8 1.62(3) 5
F8 F5 1.33(3) 5
F8 F4 1.39(2) 5
F8 P2 1.51(2) 5
F8 F9 1.62(3) 5
F7 F5 1.59(3) 5
F6 F4 1.69(3) 5
F5 F4 1.26(2) 5
F5 F8 1.33(3) 5
F5 P2 1.40(2) 5
F5 F7 1.59(3) 5
F4 F5 1.26(2) 5
F4 F8 1.39(2) 5
F4 P2 1.48(2) 5
F4 F6 1.69(3) 5
P1 F1A 1.526(7) 2_655
P1 F1A 1.526(7) .
P1 F1 1.558(7) .
P1 F1 1.558(7) 2_655
P1 F2 1.580(6) .
P1 F2 1.580(6) 2_655
P1 F2A 1.588(6) .
P1 F2A 1.588(6) 2_655
P1 F3 1.598(8) 2_655
P1 F3 1.598(8) .
P1 F3A 1.625(8) .
P1 F3A 1.625(8) 2_655
