#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309341.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_4309341
loop_
_publ_author_name
'Yan-Hui Shi'
'Wei-Zhong Chen'
'Kevin D. John'
'Ryan E. Da Re'
'Joshua L. Cohn'
'Guo-Lin Xu'
'Judith L. Eglin'
'Alfred P. Sattelberger'
'Curtis R. Hare'
'Tong Ren'
_publ_contact_author_address
; Department of Chemistry 
  University of Miami 
  PO BOX 249118 
  Coral Gables, FL 33124-0431 
  USA 
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
Diosmium(III) Compounds Supported by 2-Anilinopyridinate and Novel Alkynyl
Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5719
_journal_page_last               5727
_journal_paper_doi               10.1021/ic050496r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C60 H48 N8 O Os2'
_chemical_formula_weight         1277.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                109.901(16)
_cell_angle_beta                 99.449(19)
_cell_angle_gamma                103.367(13)
_cell_formula_units_Z            2
_cell_length_a                   12.302(2)
_cell_length_b                   14.129(2)
_cell_length_c                   18.044(4)
_cell_measurement_reflns_used    4408
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.27
_cell_volume                     2766.2(10)
_computing_cell_refinement       'Bruker SMART'
_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      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14608
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.589520
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  SADABS, Absorption corrections using Bruker CCD based on the method of 
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin Plate'
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0578
_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)+(0.0720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                5613
_reflns_number_total             9646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050496rsi20050403_110503_4.cif
_cod_data_source_block           compd2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2766.2(9)
_cod_database_code               4309341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Os1 Os 0.95391(4) 0.73440(4) 0.26178(3) 0.05781(18) Uani 1 1 d . . .
Os2 Os 0.79411(4) 0.59050(4) 0.26052(3) 0.05076(17) Uani 1 1 d . . .
N1 N 1.0360(9) 0.7056(8) 0.3642(6) 0.062(3) Uani 1 1 d . . .
N2 N 0.8591(10) 0.6149(8) 0.3760(6) 0.060(3) Uani 1 1 d . . .
N3 N 0.8984(10) 0.8482(8) 0.3341(6) 0.073(3) Uani 1 1 d . . .
N4 N 0.7203(8) 0.7142(8) 0.2978(6) 0.056(2) Uani 1 1 d . . .
N6 N 0.7428(8) 0.5723(7) 0.1366(5) 0.047(2) Uani 1 1 d . . .
N5 N 0.8622(9) 0.7402(8) 0.1628(7) 0.066(3) Uani 1 1 d . . .
N7 N 0.9968(8) 0.6063(8) 0.1853(6) 0.054(2) Uani 1 1 d . . .
N8 N 0.8792(8) 0.4871(7) 0.2230(6) 0.052(2) Uani 1 1 d . . .
C1 C 1.1165(11) 0.8418(12) 0.2777(8) 0.083(5) Uani 1 1 d . . .
C2 C 1.2064(12) 0.8987(12) 0.2890(11) 0.098(6) Uani 1 1 d . . .
C3 C 0.6340(10) 0.4966(10) 0.2365(7) 0.063(4) Uani 1 1 d . . .
C4 C 0.5355(12) 0.4331(10) 0.2165(8) 0.062(3) Uani 1 1 d . . .
C5 C 1.3080(13) 0.9805(12) 0.3083(11) 0.089(5) Uani 1 1 d . . .
C6 C 1.4104(16) 0.9786(15) 0.3392(19) 0.191(14) Uani 1 1 d . . .
H6A H 1.4169 0.9194 0.3490 0.229 Uiso 1 1 calc R . .
C7 C 1.5075(19) 1.060(2) 0.358(2) 0.234(17) Uani 1 1 d . . .
H7A H 1.5763 1.0577 0.3867 0.281 Uiso 1 1 calc R . .
C8 C 1.5112(17) 1.1433(18) 0.3363(16) 0.140(9) Uani 1 1 d . . .
H8A H 1.5817 1.1922 0.3443 0.168 Uiso 1 1 calc R . .
C9 C 1.408(2) 1.1544(14) 0.3026(14) 0.132(8) Uani 1 1 d . . .
H9A H 1.4059 1.2119 0.2891 0.159 Uiso 1 1 calc R . .
C10 C 1.3070(14) 1.0728(12) 0.2898(11) 0.110(6) Uani 1 1 d . . .
H10A H 1.2357 1.0784 0.2684 0.132 Uiso 1 1 calc R . .
C11 C 0.4222(12) 0.3589(11) 0.1925(10) 0.070(4) Uani 1 1 d . . .
C12 C 0.3375(15) 0.3748(15) 0.2291(12) 0.111(6) Uani 1 1 d . . .
H12A H 0.3558 0.4348 0.2770 0.133 Uiso 1 1 calc R . .
C13 C 0.228(2) 0.310(2) 0.201(2) 0.176(15) Uani 1 1 d . . .
H13A H 0.1740 0.3315 0.2272 0.212 Uiso 1 1 calc R . .
C14 C 0.194(3) 0.221(3) 0.141(3) 0.22(3) Uani 1 1 d . . .
H14A H 0.1199 0.1741 0.1285 0.270 Uiso 1 1 calc R . .
C15 C 0.272(2) 0.1966(19) 0.0956(17) 0.175(12) Uani 1 1 d . . .
H15A H 0.2510 0.1368 0.0472 0.210 Uiso 1 1 calc R . .
C16 C 0.3846(17) 0.2673(14) 0.1265(12) 0.112(6) Uani 1 1 d . . .
H16A H 0.4388 0.2491 0.0986 0.134 Uiso 1 1 calc R . .
C17 C 1.1539(11) 0.7377(11) 0.3917(8) 0.076(4) Uani 1 1 d . . .
H17A H 1.1966 0.7710 0.3645 0.091 Uiso 1 1 calc R . .
C18 C 1.2149(13) 0.7242(12) 0.4578(9) 0.088(5) Uani 1 1 d . . .
H18A H 1.2955 0.7454 0.4723 0.106 Uiso 1 1 calc R . .
C19 C 1.1541(14) 0.6790(13) 0.5013(10) 0.096(5) Uani 1 1 d . . .
H19A H 1.1918 0.6707 0.5467 0.116 Uiso 1 1 calc R . .
C20 C 1.0356(13) 0.6469(12) 0.4748(8) 0.082(4) Uani 1 1 d . . .
H20A H 0.9923 0.6154 0.5027 0.098 Uiso 1 1 calc R . .
C21 C 0.9763(11) 0.6600(10) 0.4060(8) 0.062(3) Uani 1 1 d . . .
C22 C 0.7948(8) 0.6022(8) 0.4305(6) 0.064(3) Uani 1 1 d G . .
C23 C 0.7997(9) 0.6885(8) 0.4999(6) 0.085(4) Uani 1 1 d G . .
H23A H 0.8474 0.7558 0.5107 0.102 Uiso 1 1 calc R . .
C24 C 0.7328(11) 0.6734(11) 0.5531(6) 0.126(7) Uani 1 1 d G . .
H24A H 0.7361 0.7308 0.5993 0.151 Uiso 1 1 calc R . .
C25 C 0.6610(10) 0.5721(13) 0.5369(8) 0.132(8) Uani 1 1 d G . .
H25A H 0.6166 0.5622 0.5722 0.158 Uiso 1 1 calc R . .
C26 C 0.6561(10) 0.4858(10) 0.4675(8) 0.120(6) Uani 1 1 d G . .
H26A H 0.6084 0.4185 0.4567 0.145 Uiso 1 1 calc R . .
C27 C 0.7229(10) 0.5009(8) 0.4143(6) 0.091(5) Uani 1 1 d G . .
H27A H 0.7197 0.4435 0.3682 0.109 Uiso 1 1 calc R . .
C28 C 0.9700(13) 0.9539(11) 0.3749(10) 0.099(5) Uani 1 1 d . . .
H28A H 1.0477 0.9716 0.3749 0.119 Uiso 1 1 calc R . .
C29 C 0.9244(17) 1.0312(13) 0.4148(12) 0.138(8) Uani 1 1 d . . .
H29A H 0.9705 1.1016 0.4406 0.165 Uiso 1 1 calc R . .
C30 C 0.8080(17) 1.0029(14) 0.4163(13) 0.134(8) Uani 1 1 d . . .
H30A H 0.7778 1.0545 0.4445 0.161 Uiso 1 1 calc R . .
C31 C 0.7391(14) 0.9009(12) 0.3772(10) 0.109(6) Uani 1 1 d . . .
H31A H 0.6616 0.8838 0.3777 0.131 Uiso 1 1 calc R . .
C32 C 0.7838(12) 0.8197(11) 0.3352(8) 0.068(4) Uani 1 1 d . . .
C33 C 0.6006(11) 0.6966(9) 0.2930(8) 0.063(3) Uani 1 1 d . . .
C34 C 0.5270(11) 0.6951(10) 0.2256(8) 0.072(4) Uani 1 1 d . . .
H34A H 0.5571 0.7048 0.1838 0.086 Uiso 1 1 calc R . .
C35 C 0.4127(14) 0.6800(13) 0.2187(10) 0.093(5) Uani 1 1 d . . .
H35A H 0.3660 0.6808 0.1730 0.112 Uiso 1 1 calc R . .
C36 C 0.3651(14) 0.6637(14) 0.2781(12) 0.112(7) Uani 1 1 d . . .
H36A H 0.2863 0.6528 0.2730 0.134 Uiso 1 1 calc R . .
C37 C 0.4349(16) 0.6635(14) 0.3451(12) 0.110(6) Uani 1 1 d . . .
H37A H 0.4024 0.6537 0.3861 0.132 Uiso 1 1 calc R . .
C38 C 0.5521(13) 0.6773(12) 0.3545(9) 0.086(5) Uani 1 1 d . . .
H38A H 0.5976 0.6741 0.3996 0.104 Uiso 1 1 calc R . .
C39 C 0.6704(10) 0.4784(9) 0.0785(7) 0.055(3) Uani 1 1 d . . .
H39A H 0.6520 0.4215 0.0939 0.067 Uiso 1 1 calc R . .
C40 C 0.6229(10) 0.4610(9) -0.0005(7) 0.059(3) Uani 1 1 d . . .
H40A H 0.5742 0.3947 -0.0374 0.071 Uiso 1 1 calc R . .
C41 C 0.6492(11) 0.5448(10) -0.0238(8) 0.060(3) Uani 1 1 d . . .
H41A H 0.6150 0.5362 -0.0766 0.072 Uiso 1 1 calc R . .
C42 C 0.7240(10) 0.6395(10) 0.0291(7) 0.056(3) Uani 1 1 d . . .
H42A H 0.7419 0.6962 0.0134 0.067 Uiso 1 1 calc R . .
C43 C 0.7748(9) 0.6503(9) 0.1091(7) 0.050(3) Uani 1 1 d . . .
C44 C 0.8775(12) 0.8345(10) 0.1435(8) 0.072(4) Uani 1 1 d . . .
C45 C 0.7931(15) 0.8868(11) 0.1530(10) 0.094(5) Uani 1 1 d . . .
H45A H 0.7284 0.8614 0.1692 0.113 Uiso 1 1 calc R . .
C46 C 0.811(2) 0.9800(13) 0.1368(12) 0.125(7) Uani 1 1 d . . .
H46A H 0.7553 1.0150 0.1412 0.150 Uiso 1 1 calc R . .
C47 C 0.901(2) 1.0172(13) 0.1164(15) 0.135(9) Uani 1 1 d . . .
H47A H 0.9120 1.0800 0.1084 0.162 Uiso 1 1 calc R . .
C48 C 0.9812(16) 0.9662(16) 0.1065(14) 0.133(8) Uani 1 1 d . . .
H48A H 1.0451 0.9950 0.0909 0.160 Uiso 1 1 calc R . .
C49 C 0.9734(14) 0.8736(14) 0.1181(12) 0.115(6) Uani 1 1 d . . .
H49A H 1.0289 0.8391 0.1095 0.138 Uiso 1 1 calc R . .
C50 C 1.0702(10) 0.6256(11) 0.1383(8) 0.069(4) Uani 1 1 d . . .
H50A H 1.0965 0.6937 0.1398 0.082 Uiso 1 1 calc R . .
C51 C 1.1052(11) 0.5474(12) 0.0897(8) 0.074(4) Uani 1 1 d . . .
H51A H 1.1535 0.5623 0.0578 0.089 Uiso 1 1 calc R . .
C52 C 1.0675(12) 0.4414(12) 0.0874(8) 0.075(4) Uani 1 1 d . . .
H52A H 1.0907 0.3870 0.0549 0.090 Uiso 1 1 calc R . .
C53 C 0.9970(11) 0.4252(10) 0.1350(8) 0.063(3) Uani 1 1 d . . .
H53A H 0.9747 0.3588 0.1372 0.076 Uiso 1 1 calc R . .
C54 C 0.9563(10) 0.5046(10) 0.1812(7) 0.054(3) Uani 1 1 d . . .
C55 C 0.8729(11) 0.3999(10) 0.2465(7) 0.057(3) Uani 1 1 d . . .
C56 C 0.9720(15) 0.3971(13) 0.2955(9) 0.086(5) Uani 1 1 d . . .
H56A H 1.0418 0.4514 0.3140 0.104 Uiso 1 1 calc R . .
C57 C 0.960(2) 0.3066(17) 0.3157(10) 0.112(7) Uani 1 1 d . . .
H57A H 1.0256 0.3008 0.3454 0.134 Uiso 1 1 calc R . .
C58 C 0.858(2) 0.2283(16) 0.2938(11) 0.111(7) Uani 1 1 d . . .
H58A H 0.8540 0.1722 0.3102 0.133 Uiso 1 1 calc R . .
C59 C 0.7597(17) 0.2330(13) 0.2469(11) 0.102(6) Uani 1 1 d . . .
H59A H 0.6883 0.1814 0.2315 0.123 Uiso 1 1 calc R . .
C60 C 0.7735(15) 0.3221(11) 0.2229(9) 0.082(4) Uani 1 1 d . . .
H60A H 0.7096 0.3251 0.1893 0.098 Uiso 1 1 calc R . .
O O 0.352(4) 0.860(3) 0.049(2) 0.50(3) Uani 1 1 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'
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'
O O 0.0106 0.0060 '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
N5 Os1 N3 90.2(4) . . ?
N5 Os1 N7 88.9(4) . . ?
N3 Os1 N7 174.8(4) . . ?
N5 Os1 C1 100.0(5) . . ?
N3 Os1 C1 93.8(5) . . ?
N7 Os1 C1 91.5(4) . . ?
N5 Os1 N1 171.7(4) . . ?
N3 Os1 N1 92.8(4) . . ?
N7 Os1 N1 87.4(4) . . ?
C1 Os1 N1 87.5(5) . . ?
N5 Os1 Os2 92.5(3) . . ?
N3 Os1 Os2 92.4(3) . . ?
N7 Os1 Os2 82.4(3) . . ?
C1 Os1 Os2 166.0(4) . . ?
N1 Os1 Os2 79.6(3) . . ?
N2 Os2 C3 101.9(5) . . ?
N2 Os2 N8 90.6(4) . . ?
C3 Os2 N8 102.3(4) . . ?
N2 Os2 N4 91.0(4) . . ?
C3 Os2 N4 84.4(4) . . ?
N8 Os2 N4 172.7(4) . . ?
N2 Os2 N6 173.8(4) . . ?
C3 Os2 N6 84.2(4) . . ?
N8 Os2 N6 87.0(3) . . ?
N4 Os2 N6 90.7(3) . . ?
N2 Os2 Os1 93.9(3) . . ?
C3 Os2 Os1 159.3(4) . . ?
N8 Os2 Os1 90.7(3) . . ?
N4 Os2 Os1 82.0(3) . . ?
N6 Os2 Os1 80.4(2) . . ?
C21 N1 C17 116.4(12) . . ?
C21 N1 Os1 123.3(8) . . ?
C17 N1 Os1 120.2(10) . . ?
C21 N2 C22 117.9(10) . . ?
C21 N2 Os2 116.1(8) . . ?
C22 N2 Os2 125.5(8) . . ?
C32 N3 C28 121.1(12) . . ?
C32 N3 Os1 117.1(8) . . ?
C28 N3 Os1 121.6(10) . . ?
C32 N4 C33 112.6(10) . . ?
C32 N4 Os2 123.9(8) . . ?
C33 N4 Os2 123.3(8) . . ?
C43 N6 C39 114.9(9) . . ?
C43 N6 Os2 124.7(8) . . ?
C39 N6 Os2 120.3(7) . . ?
C43 N5 C44 116.9(10) . . ?
C43 N5 Os1 118.1(8) . . ?
C44 N5 Os1 125.0(8) . . ?
C50 N7 C54 118.7(10) . . ?
C50 N7 Os1 118.4(8) . . ?
C54 N7 Os1 122.9(7) . . ?
C54 N8 C55 116.5(9) . . ?
C54 N8 Os2 119.8(7) . . ?
C55 N8 Os2 123.2(7) . . ?
C2 C1 Os1 177.1(16) . . ?
C1 C2 C5 170.9(18) . . ?
C4 C3 Os2 175.5(10) . . ?
C3 C4 C11 179.2(15) . . ?
C6 C5 C2 123.8(16) . . ?
C6 C5 C10 115.0(15) . . ?
C2 C5 C10 121.1(14) . . ?
C5 C6 C7 122(2) . . ?
C6 C7 C8 124(2) . . ?
C7 C8 C9 119(2) . . ?
C8 C9 C10 115.8(19) . . ?
C9 C10 C5 123.5(17) . . ?
C16 C11 C12 111.3(16) . . ?
C16 C11 C4 123.8(15) . . ?
C12 C11 C4 124.8(16) . . ?
C13 C12 C11 124(2) . . ?
C14 C13 C12 125(3) . . ?
C13 C14 C15 117(3) . . ?
C16 C15 C14 116(3) . . ?
C11 C16 C15 127(2) . . ?
N1 C17 C18 124.5(14) . . ?
C19 C18 C17 119.1(14) . . ?
C20 C19 C18 117.1(15) . . ?
C19 C20 C21 122.3(15) . . ?
N1 C21 N2 119.1(11) . . ?
N1 C21 C20 120.6(12) . . ?
N2 C21 C20 119.8(13) . . ?
N2 C22 C27 118.7(9) . . ?
N2 C22 C23 121.3(9) . . ?
C27 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C29 C28 N3 119.6(15) . . ?
C28 C29 C30 119.6(16) . . ?
C31 C30 C29 120.7(16) . . ?
C30 C31 C32 120.9(16) . . ?
N4 C32 N3 118.0(10) . . ?
N4 C32 C31 123.9(13) . . ?
N3 C32 C31 118.1(13) . . ?
C34 C33 C38 118.1(12) . . ?
C34 C33 N4 119.8(11) . . ?
C38 C33 N4 122.0(12) . . ?
C35 C34 C33 122.0(14) . . ?
C34 C35 C36 120.7(16) . . ?
C35 C36 C37 119.0(16) . . ?
C36 C37 C38 122.5(16) . . ?
C37 C38 C33 117.7(14) . . ?
N6 C39 C40 125.3(11) . . ?
C39 C40 C41 117.7(11) . . ?
C42 C41 C40 120.8(12) . . ?
C41 C42 C43 118.4(11) . . ?
N6 C43 N5 116.3(11) . . ?
N6 C43 C42 122.4(10) . . ?
N5 C43 C42 121.3(11) . . ?
C49 C44 C45 120.2(14) . . ?
C49 C44 N5 122.0(13) . . ?
C45 C44 N5 117.7(13) . . ?
C44 C45 C46 117.3(17) . . ?
C47 C46 C45 122(2) . . ?
C46 C47 C48 120.6(18) . . ?
C47 C48 C49 123.7(19) . . ?
C48 C49 C44 116.3(17) . . ?
C51 C50 N7 121.6(13) . . ?
C50 C51 C52 120.3(12) . . ?
C53 C52 C51 116.8(12) . . ?
C52 C53 C54 122.4(12) . . ?
N8 C54 N7 117.1(10) . . ?
N8 C54 C53 122.9(11) . . ?
N7 C54 C53 120.0(11) . . ?
C60 C55 C56 120.2(13) . . ?
C60 C55 N8 120.4(12) . . ?
C56 C55 N8 119.4(12) . . ?
C55 C56 C57 116.4(16) . . ?
C58 C57 C56 123.7(19) . . ?
C57 C58 C59 119.4(18) . . ?
C58 C59 C60 116.8(18) . . ?
C55 C60 C59 123.5(16) . . ?
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 N5 1.988(11) . ?
Os1 N3 2.031(10) . ?
Os1 N7 2.107(9) . ?
Os1 C1 2.120(15) . ?
Os1 N1 2.166(10) . ?
Os1 Os2 2.4708(8) . ?
Os2 N2 1.983(10) . ?
Os2 C3 1.987(13) . ?
Os2 N8 1.988(8) . ?
Os2 N4 2.112(9) . ?
Os2 N6 2.130(9) . ?
N1 C21 1.347(15) . ?
N1 C17 1.364(15) . ?
N2 C21 1.364(15) . ?
N2 C22 1.393(12) . ?
N3 C32 1.380(16) . ?
N3 C28 1.406(16) . ?
N4 C32 1.376(15) . ?
N4 C33 1.419(14) . ?
N6 C43 1.361(13) . ?
N6 C39 1.361(14) . ?
N5 C43 1.377(14) . ?
N5 C44 1.467(15) . ?
N7 C50 1.380(14) . ?
N7 C54 1.380(14) . ?
N8 C54 1.337(13) . ?
N8 C55 1.424(14) . ?
C1 C2 1.147(18) . ?
C2 C5 1.392(19) . ?
C3 C4 1.240(17) . ?
C4 C11 1.431(18) . ?
C5 C6 1.30(2) . ?
C5 C10 1.45(2) . ?
C6 C7 1.35(3) . ?
C7 C8 1.36(3) . ?
C8 C9 1.38(3) . ?
C9 C10 1.41(2) . ?
C11 C16 1.34(2) . ?
C11 C12 1.343(19) . ?
C12 C13 1.34(3) . ?
C13 C14 1.26(5) . ?
C14 C15 1.40(4) . ?
C15 C16 1.39(3) . ?
C17 C18 1.398(18) . ?
C18 C19 1.38(2) . ?
C19 C20 1.370(19) . ?
C20 C21 1.424(17) . ?
C22 C27 1.400(6) . ?
C22 C23 1.400(6) . ?
C23 C24 1.400(6) . ?
C24 C25 1.400(6) . ?
C25 C26 1.400(6) . ?
C26 C27 1.400(6) . ?
C28 C29 1.38(2) . ?
C29 C30 1.40(2) . ?
C30 C31 1.36(2) . ?
C31 C32 1.424(16) . ?
C33 C34 1.382(17) . ?
C33 C38 1.418(17) . ?
C34 C35 1.350(18) . ?
C35 C36 1.36(2) . ?
C36 C37 1.36(2) . ?
C37 C38 1.38(2) . ?
C39 C40 1.361(16) . ?
C40 C41 1.375(15) . ?
C41 C42 1.349(15) . ?
C42 C43 1.416(15) . ?
C44 C49 1.398(19) . ?
C44 C45 1.408(18) . ?
C45 C46 1.42(2) . ?
C46 C47 1.28(3) . ?
C47 C48 1.35(3) . ?
C48 C49 1.38(2) . ?
C50 C51 1.364(16) . ?
C51 C52 1.446(17) . ?
C52 C53 1.353(16) . ?
C53 C54 1.401(15) . ?
C55 C60 1.332(18) . ?
C55 C56 1.400(18) . ?
C56 C57 1.43(2) . ?
C57 C58 1.36(2) . ?
C58 C59 1.39(2) . ?
C59 C60 1.447(19) . ?
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
N5 Os1 Os2 N2 -162.0(4) . . . . ?
N3 Os1 Os2 N2 -71.7(4) . . . . ?
N7 Os1 Os2 N2 109.4(4) . . . . ?
C1 Os1 Os2 N2 44.5(14) . . . . ?
N1 Os1 Os2 N2 20.7(4) . . . . ?
N5 Os1 Os2 C3 -22.0(9) . . . . ?
N3 Os1 Os2 C3 68.2(9) . . . . ?
N7 Os1 Os2 C3 -110.6(8) . . . . ?
C1 Os1 Os2 C3 -175.6(16) . . . . ?
N1 Os1 Os2 C3 160.6(8) . . . . ?
N5 Os1 Os2 N8 107.4(4) . . . . ?
N3 Os1 Os2 N8 -162.3(4) . . . . ?
N7 Os1 Os2 N8 18.8(4) . . . . ?
C1 Os1 Os2 N8 -46.2(14) . . . . ?
N1 Os1 Os2 N8 -70.0(4) . . . . ?
N5 Os1 Os2 N4 -71.5(4) . . . . ?
N3 Os1 Os2 N4 18.8(4) . . . . ?
N7 Os1 Os2 N4 -160.1(3) . . . . ?
C1 Os1 Os2 N4 134.9(14) . . . . ?
N1 Os1 Os2 N4 111.1(4) . . . . ?
N5 Os1 Os2 N6 20.5(4) . . . . ?
N3 Os1 Os2 N6 110.8(4) . . . . ?
N7 Os1 Os2 N6 -68.1(3) . . . . ?
C1 Os1 Os2 N6 -133.0(14) . . . . ?
N1 Os1 Os2 N6 -156.8(3) . . . . ?
N5 Os1 N1 C21 -41(3) . . . . ?
N3 Os1 N1 C21 69.3(10) . . . . ?
N7 Os1 N1 C21 -105.5(9) . . . . ?
C1 Os1 N1 C21 162.9(10) . . . . ?
Os2 Os1 N1 C21 -22.7(9) . . . . ?
N5 Os1 N1 C17 141(2) . . . . ?
N3 Os1 N1 C17 -108.0(9) . . . . ?
N7 Os1 N1 C17 77.2(9) . . . . ?
C1 Os1 N1 C17 -14.4(9) . . . . ?
Os2 Os1 N1 C17 160.0(9) . . . . ?
C3 Os2 N2 C21 167.4(8) . . . . ?
N8 Os2 N2 C21 64.7(9) . . . . ?
N4 Os2 N2 C21 -108.1(9) . . . . ?
N6 Os2 N2 C21 -3(4) . . . . ?
Os1 Os2 N2 C21 -26.0(8) . . . . ?
C3 Os2 N2 C22 -21.0(9) . . . . ?
N8 Os2 N2 C22 -123.6(9) . . . . ?
N4 Os2 N2 C22 63.5(9) . . . . ?
N6 Os2 N2 C22 169(3) . . . . ?
Os1 Os2 N2 C22 145.6(8) . . . . ?
N5 Os1 N3 C32 71.1(10) . . . . ?
N7 Os1 N3 C32 -9(5) . . . . ?
C1 Os1 N3 C32 171.1(10) . . . . ?
N1 Os1 N3 C32 -101.2(10) . . . . ?
Os2 Os1 N3 C32 -21.5(10) . . . . ?
N5 Os1 N3 C28 -102.8(12) . . . . ?
N7 Os1 N3 C28 177(4) . . . . ?
C1 Os1 N3 C28 -2.7(12) . . . . ?
N1 Os1 N3 C28 85.0(12) . . . . ?
Os2 Os1 N3 C28 164.7(11) . . . . ?
N2 Os2 N4 C32 70.9(10) . . . . ?
C3 Os2 N4 C32 172.8(11) . . . . ?
N8 Os2 N4 C32 -32(3) . . . . ?
N6 Os2 N4 C32 -103.1(10) . . . . ?
Os1 Os2 N4 C32 -22.9(10) . . . . ?
N2 Os2 N4 C33 -103.6(10) . . . . ?
C3 Os2 N4 C33 -1.8(10) . . . . ?
N8 Os2 N4 C33 154(3) . . . . ?
N6 Os2 N4 C33 82.3(10) . . . . ?
Os1 Os2 N4 C33 162.6(10) . . . . ?
N2 Os2 N6 C43 -47(4) . . . . ?
C3 Os2 N6 C43 142.3(9) . . . . ?
N8 Os2 N6 C43 -115.1(8) . . . . ?
N4 Os2 N6 C43 58.0(8) . . . . ?
Os1 Os2 N6 C43 -23.8(8) . . . . ?
N2 Os2 N6 C39 134(3) . . . . ?
C3 Os2 N6 C39 -35.8(8) . . . . ?
N8 Os2 N6 C39 66.8(8) . . . . ?
N4 Os2 N6 C39 -120.2(8) . . . . ?
Os1 Os2 N6 C39 158.0(8) . . . . ?
N3 Os1 N5 C43 -117.9(9) . . . . ?
N7 Os1 N5 C43 57.0(9) . . . . ?
C1 Os1 N5 C43 148.3(9) . . . . ?
N1 Os1 N5 C43 -7(3) . . . . ?
Os2 Os1 N5 C43 -25.4(8) . . . . ?
N3 Os1 N5 C44 59.9(10) . . . . ?
N7 Os1 N5 C44 -125.3(10) . . . . ?
C1 Os1 N5 C44 -33.9(11) . . . . ?
N1 Os1 N5 C44 171(2) . . . . ?
Os2 Os1 N5 C44 152.4(10) . . . . ?
N5 Os1 N7 C50 69.5(9) . . . . ?
N3 Os1 N7 C50 150(4) . . . . ?
C1 Os1 N7 C50 -30.5(9) . . . . ?
N1 Os1 N7 C50 -118.0(9) . . . . ?
Os2 Os1 N7 C50 162.2(8) . . . . ?
N5 Os1 N7 C54 -111.6(9) . . . . ?
N3 Os1 N7 C54 -31(5) . . . . ?
C1 Os1 N7 C54 148.4(9) . . . . ?
N1 Os1 N7 C54 60.9(9) . . . . ?
Os2 Os1 N7 C54 -18.9(8) . . . . ?
N2 Os2 N8 C54 -119.9(9) . . . . ?
C3 Os2 N8 C54 137.8(9) . . . . ?
N4 Os2 N8 C54 -18(3) . . . . ?
N6 Os2 N8 C54 54.4(9) . . . . ?
Os1 Os2 N8 C54 -26.0(9) . . . . ?
N2 Os2 N8 C55 52.4(10) . . . . ?
C3 Os2 N8 C55 -50.0(10) . . . . ?
N4 Os2 N8 C55 155(3) . . . . ?
N6 Os2 N8 C55 -133.4(9) . . . . ?
Os1 Os2 N8 C55 146.2(9) . . . . ?
N5 Os1 C1 C2 -175(27) . . . . ?
N3 Os1 C1 C2 94(27) . . . . ?
N7 Os1 C1 C2 -86(27) . . . . ?
N1 Os1 C1 C2 2(27) . . . . ?
Os2 Os1 C1 C2 -22(28) . . . . ?
Os1 C1 C2 C5 -105(26) . . . . ?
N2 Os2 C3 C4 -129(15) . . . . ?
N8 Os2 C3 C4 -36(16) . . . . ?
N4 Os2 C3 C4 141(16) . . . . ?
N6 Os2 C3 C4 50(15) . . . . ?
Os1 Os2 C3 C4 92(15) . . . . ?
Os2 C3 C4 C11 1(100) . . . . ?
C1 C2 C5 C6 137(12) . . . . ?
C1 C2 C5 C10 -47(14) . . . . ?
C2 C5 C6 C7 -180(3) . . . . ?
C10 C5 C6 C7 4(4) . . . . ?
C5 C6 C7 C8 -9(6) . . . . ?
C6 C7 C8 C9 8(5) . . . . ?
C7 C8 C9 C10 -3(4) . . . . ?
C8 C9 C10 C5 -2(3) . . . . ?
C6 C5 C10 C9 1(3) . . . . ?
C2 C5 C10 C9 -175.2(18) . . . . ?
C3 C4 C11 C16 1(100) . . . . ?
C3 C4 C11 C12 -174(100) . . . . ?
C16 C11 C12 C13 -3(3) . . . . ?
C4 C11 C12 C13 173(2) . . . . ?
C11 C12 C13 C14 7(5) . . . . ?
C12 C13 C14 C15 -9(6) . . . . ?
C13 C14 C15 C16 7(5) . . . . ?
C12 C11 C16 C15 2(3) . . . . ?
C4 C11 C16 C15 -173.5(18) . . . . ?
C14 C15 C16 C11 -5(4) . . . . ?
C21 N1 C17 C18 1.6(18) . . . . ?
Os1 N1 C17 C18 179.1(10) . . . . ?
N1 C17 C18 C19 -3(2) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C17 N1 C21 N2 -172.3(11) . . . . ?
Os1 N1 C21 N2 10.3(15) . . . . ?
C17 N1 C21 C20 -0.2(17) . . . . ?
Os1 N1 C21 C20 -177.6(9) . . . . ?
C22 N2 C21 N1 -157.9(10) . . . . ?
Os2 N2 C21 N1 14.4(14) . . . . ?
C22 N2 C21 C20 30.0(16) . . . . ?
Os2 N2 C21 C20 -157.7(9) . . . . ?
C19 C20 C21 N1 0(2) . . . . ?
C19 C20 C21 N2 171.8(13) . . . . ?
C21 N2 C22 C27 -124.2(10) . . . . ?
Os2 N2 C22 C27 64.3(10) . . . . ?
C21 N2 C22 C23 56.6(12) . . . . ?
Os2 N2 C22 C23 -114.9(8) . . . . ?
N2 C22 C23 C24 179.2(9) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
N2 C22 C27 C26 -179.2(9) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C32 N3 C28 C29 -2(2) . . . . ?
Os1 N3 C28 C29 171.7(14) . . . . ?
N3 C28 C29 C30 2(3) . . . . ?
C28 C29 C30 C31 -2(4) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C33 N4 C32 N3 -171.7(11) . . . . ?
Os2 N4 C32 N3 13.3(17) . . . . ?
C33 N4 C32 C31 10.3(19) . . . . ?
Os2 N4 C32 C31 -164.8(11) . . . . ?
C28 N3 C32 N4 -176.6(13) . . . . ?
Os1 N3 C32 N4 9.5(16) . . . . ?
C28 N3 C32 C31 2(2) . . . . ?
Os1 N3 C32 C31 -172.3(11) . . . . ?
C30 C31 C32 N4 176.6(17) . . . . ?
C30 C31 C32 N3 -1(3) . . . . ?
C32 N4 C33 C34 90.1(14) . . . . ?
Os2 N4 C33 C34 -94.8(13) . . . . ?
C32 N4 C33 C38 -91.7(15) . . . . ?
Os2 N4 C33 C38 83.4(14) . . . . ?
C38 C33 C34 C35 3(2) . . . . ?
N4 C33 C34 C35 -179.2(13) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C35 C36 C37 C38 -1(3) . . . . ?
C36 C37 C38 C33 3(3) . . . . ?
C34 C33 C38 C37 -3(2) . . . . ?
N4 C33 C38 C37 178.6(13) . . . . ?
C43 N6 C39 C40 -5.3(16) . . . . ?
Os2 N6 C39 C40 173.0(9) . . . . ?
N6 C39 C40 C41 -0.3(18) . . . . ?
C39 C40 C41 C42 3.1(18) . . . . ?
C40 C41 C42 C43 0.0(17) . . . . ?
C39 N6 C43 N5 -169.7(10) . . . . ?
Os2 N6 C43 N5 12.0(13) . . . . ?
C39 N6 C43 C42 8.6(15) . . . . ?
Os2 N6 C43 C42 -169.7(8) . . . . ?
C44 N5 C43 N6 -164.7(10) . . . . ?
Os1 N5 C43 N6 13.3(13) . . . . ?
C44 N5 C43 C42 17.0(16) . . . . ?
Os1 N5 C43 C42 -165.0(8) . . . . ?
C41 C42 C43 N6 -6.2(17) . . . . ?
C41 C42 C43 N5 172.0(10) . . . . ?
C43 N5 C44 C49 -109.7(15) . . . . ?
Os1 N5 C44 C49 72.5(17) . . . . ?
C43 N5 C44 C45 71.7(16) . . . . ?
Os1 N5 C44 C45 -106.1(13) . . . . ?
C49 C44 C45 C46 -1(2) . . . . ?
N5 C44 C45 C46 177.9(13) . . . . ?
C44 C45 C46 C47 -2(3) . . . . ?
C45 C46 C47 C48 3(4) . . . . ?
C46 C47 C48 C49 -1(4) . . . . ?
C47 C48 C49 C44 -2(3) . . . . ?
C45 C44 C49 C48 2(2) . . . . ?
N5 C44 C49 C48 -176.3(14) . . . . ?
C54 N7 C50 C51 -1.4(17) . . . . ?
Os1 N7 C50 C51 177.5(10) . . . . ?
N7 C50 C51 C52 -1.3(19) . . . . ?
C50 C51 C52 C53 0.2(19) . . . . ?
C51 C52 C53 C54 3.5(19) . . . . ?
C55 N8 C54 N7 -155.3(10) . . . . ?
Os2 N8 C54 N7 17.5(14) . . . . ?
C55 N8 C54 C53 24.2(16) . . . . ?
Os2 N8 C54 C53 -163.0(9) . . . . ?
C50 N7 C54 N8 -175.5(10) . . . . ?
Os1 N7 C54 N8 5.6(14) . . . . ?
C50 N7 C54 C53 5.0(16) . . . . ?
Os1 N7 C54 C53 -173.9(9) . . . . ?
C52 C53 C54 N8 174.3(12) . . . . ?
C52 C53 C54 N7 -6.2(19) . . . . ?
C54 N8 C55 C60 -122.1(13) . . . . ?
Os2 N8 C55 C60 65.4(14) . . . . ?
C54 N8 C55 C56 58.7(14) . . . . ?
Os2 N8 C55 C56 -113.8(11) . . . . ?
C60 C55 C56 C57 1.7(19) . . . . ?
N8 C55 C56 C57 -179.0(11) . . . . ?
C55 C56 C57 C58 -4(2) . . . . ?
C56 C57 C58 C59 2(3) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C56 C55 C60 C59 2(2) . . . . ?
N8 C55 C60 C59 -177.7(11) . . . . ?
C58 C59 C60 C55 -3(2) . . . . ?
