#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/65/7006591.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_7006591
loop_
_publ_author_name
'Drahonovský, Dusan'
'Knof, Ulrich'
'Jungo, Laurence'
'Belser, Thomas'
'Neels, Antonia'
'Labat, Gaël Charles'
'Stoeckli-Evans, Helen'
'von Zelewsky, Alex'
_publ_section_title
;
 Stereoselectivity in the formation of tris-diimine complexes of
 Fe(II), Ru(II), and Os(II) with a C2-symmetric chiral derivative of
 2,2'-bipyridine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1444
_journal_page_last               1454
_journal_paper_doi               10.1039/b512116g
_journal_year                    2006
_chemical_formula_moiety         'C72 H84 N6 Os, 2(C F3 O3 S), 4(C3 H6 O)'
_chemical_formula_sum            'C86 H108 F6 N6 O10 Os S2'
_chemical_formula_weight         1754.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 118.321(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8936(13)
_cell_length_b                   21.6543(12)
_cell_length_c                   15.3712(12)
_cell_measurement_reflns_used    20228
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      0.14
_cell_volume                     4364.0(6)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON03 (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32416
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tube
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.040(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         14480
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          <0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                8432
_reflns_number_total             14480
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b512116g.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7006591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0138(11) 0.1777(6) 0.7712(10) 0.0710(10) Uani 1 1 d . . .
H1A H 0.0407 0.2040 0.7793 0.085 Uiso 1 1 calc R . .
C2 C -0.1069(11) 0.1858(6) 0.6902(10) 0.0710(10) Uani 1 1 d . . .
C3 C -0.1889(11) 0.1472(6) 0.6825(10) 0.0710(10) Uani 1 1 d . . .
C4 C -0.1678(9) 0.1021(6) 0.7514(8) 0.0710(10) Uani 1 1 d . . .
H4A H -0.2197 0.0740 0.7447 0.085 Uiso 1 1 calc R . .
C5 C -0.0747(10) 0.0974(5) 0.8280(9) 0.0710(10) Uani 1 1 d . . .
C6 C -0.1310(13) 0.2330(7) 0.6094(12) 0.0924(12) Uani 1 1 d . . .
H6 H -0.0738 0.2607 0.6175 0.111 Uiso 1 1 calc R . .
C7 C -0.1911(14) 0.2006(7) 0.5076(13) 0.0924(12) Uani 1 1 d . . .
C8 C -0.2906(14) 0.2084(7) 0.5266(13) 0.0924(12) Uani 1 1 d . . .
H8 H -0.3569 0.2181 0.4670 0.111 Uiso 1 1 calc R . .
C9 C -0.2928(13) 0.1579(7) 0.5888(12) 0.0924(12) Uani 1 1 d . . .
H9A H -0.3132 0.1194 0.5493 0.111 Uiso 1 1 calc R . .
H9B H -0.3452 0.1670 0.6093 0.111 Uiso 1 1 calc R . .
C10 C -0.2309(13) 0.2650(7) 0.5921(13) 0.0924(12) Uani 1 1 d . . .
H10A H -0.2446 0.3044 0.5553 0.111 Uiso 1 1 calc R . .
H10B H -0.2377 0.2699 0.6528 0.111 Uiso 1 1 calc R . .
C11 C -0.2008(13) 0.2418(7) 0.4208(12) 0.0924(12) Uani 1 1 d . . .
H11A H -0.2052 0.2853 0.4362 0.139 Uiso 1 1 calc R . .
H11B H -0.2625 0.2303 0.3602 0.139 Uiso 1 1 calc R . .
H11C H -0.1409 0.2358 0.4112 0.139 Uiso 1 1 calc R . .
C12 C -0.1578(13) 0.1348(6) 0.4990(13) 0.0924(12) Uani 1 1 d . . .
H12A H -0.1066 0.1366 0.4761 0.139 Uiso 1 1 calc R . .
H12B H -0.2171 0.1113 0.4515 0.139 Uiso 1 1 calc R . .
H12C H -0.1284 0.1146 0.5637 0.139 Uiso 1 1 calc R . .
C13 C -0.0430(11) 0.0498(6) 0.9040(10) 0.0710(10) Uani 1 1 d . . .
C14 C -0.1168(11) 0.0073(6) 0.9064(10) 0.0710(10) Uani 1 1 d . . .
H14A H -0.1875 0.0103 0.8611 0.085 Uiso 1 1 calc R . .
C15 C -0.0774(11) -0.0390(6) 0.9806(10) 0.0710(10) Uani 1 1 d . . .
C16 C 0.0196(11) -0.0403(6) 1.0421(10) 0.0710(10) Uani 1 1 d . . .
C17 C 0.0837(11) -0.0006(6) 1.0323(10) 0.0710(10) Uani 1 1 d . . .
H17A H 0.1546 -0.0046 1.0761 0.085 Uiso 1 1 calc R . .
C18 C 0.0548(14) -0.0907(7) 1.1215(13) 0.0924(12) Uani 1 1 d . . .
H18 H 0.1287 -0.0941 1.1708 0.111 Uiso 1 1 calc R . .
C19 C -0.0294(14) -0.0920(8) 1.1591(13) 0.0924(12) Uani 1 1 d . . .
C20 C -0.0816(14) -0.1283(7) 1.0787(13) 0.0924(12) Uani 1 1 d . . .
H20 H -0.1203 -0.1618 1.0911 0.111 Uiso 1 1 calc R . .
C21 C -0.1566(13) -0.0846(7) 0.9820(13) 0.0924(12) Uani 1 1 d . . .
H21A H -0.1901 -0.1091 0.9204 0.111 Uiso 1 1 calc R . .
H21B H -0.2091 -0.0630 0.9927 0.111 Uiso 1 1 calc R . .
C22 C -0.0056(13) -0.1505(7) 1.0635(13) 0.0924(12) Uani 1 1 d . . .
H22A H -0.0213 -0.1519 0.9933 0.111 Uiso 1 1 calc R . .
H22B H 0.0240 -0.1900 1.0977 0.111 Uiso 1 1 calc R . .
C23 C 0.0304(13) -0.1319(7) 1.2607(12) 0.0924(12) Uani 1 1 d . . .
H23A H -0.0192 -0.1551 1.2726 0.139 Uiso 1 1 calc R . .
H23B H 0.0687 -0.1039 1.3162 0.139 Uiso 1 1 calc R . .
H23C H 0.0776 -0.1607 1.2542 0.139 Uiso 1 1 calc R . .
C24 C -0.0515(14) -0.0265(7) 1.1981(14) 0.0924(12) Uani 1 1 d . . .
H24A H -0.1195 -0.0115 1.1509 0.139 Uiso 1 1 calc R . .
H24B H -0.0002 0.0040 1.2040 0.139 Uiso 1 1 calc R . .
H24C H -0.0481 -0.0325 1.2628 0.139 Uiso 1 1 calc R . .
C25 C 0.0507(14) 0.1890(7) 1.0506(12) 0.0915(13) Uani 1 1 d . . .
H25A H -0.0018 0.1971 0.9854 0.110 Uiso 1 1 calc R . .
C26 C 0.0417(14) 0.2155(7) 1.1357(12) 0.0915(13) Uani 1 1 d . . .
C27 C 0.1215(14) 0.2095(7) 1.2215(12) 0.0915(13) Uani 1 1 d . . .
C28 C 0.2101(14) 0.1755(7) 1.2463(12) 0.0915(13) Uani 1 1 d . . .
H28A H 0.2633 0.1700 1.3120 0.110 Uiso 1 1 calc R . .
C29 C 0.2113(14) 0.1490(7) 1.1580(11) 0.0915(13) Uani 1 1 d . . .
C30 C -0.0460(19) 0.2496(10) 1.1172(17) 0.1301(18) Uani 1 1 d . . .
H30 H -0.0969 0.2583 1.0470 0.156 Uiso 1 1 calc R . .
C31 C -0.090(2) 0.2245(11) 1.1957(17) 0.1301(18) Uani 1 1 d . . .
C32 C 0.0164(19) 0.2608(10) 1.2664(18) 0.1301(18) Uani 1 1 d . . .
H32 H 0.0078 0.2826 1.3193 0.156 Uiso 1 1 calc R . .
C33 C 0.1155(18) 0.2329(10) 1.3112(16) 0.1301(18) Uani 1 1 d . . .
H33A H 0.1201 0.1986 1.3557 0.156 Uiso 1 1 calc R . .
H33B H 0.1697 0.2634 1.3484 0.156 Uiso 1 1 calc R . .
C34 C 0.0041(19) 0.3069(11) 1.1903(16) 0.1301(18) Uani 1 1 d . . .
H34A H 0.0687 0.3222 1.1945 0.156 Uiso 1 1 calc R . .
H34B H -0.0436 0.3410 1.1817 0.156 Uiso 1 1 calc R . .
C35 C -0.1908(17) 0.2525(10) 1.1633(16) 0.1301(18) Uani 1 1 d . . .
H35A H -0.2208 0.2360 1.2031 0.195 Uiso 1 1 calc R . .
H35B H -0.2353 0.2428 1.0935 0.195 Uiso 1 1 calc R . .
H35C H -0.1836 0.2974 1.1717 0.195 Uiso 1 1 calc R . .
C36 C -0.0840(18) 0.1557(9) 1.2109(16) 0.1301(18) Uani 1 1 d . . .
H36A H -0.0612 0.1466 1.2807 0.195 Uiso 1 1 calc R . .
H36B H -0.0354 0.1382 1.1915 0.195 Uiso 1 1 calc R . .
H36C H -0.1515 0.1375 1.1704 0.195 Uiso 1 1 calc R . .
C37 C 0.2938(11) 0.1181(9) 1.1637(9) 0.0915(13) Uani 1 1 d . . .
C38 C 0.3847(11) 0.1039(8) 1.2496(10) 0.0915(13) Uani 1 1 d . . .
H38A H 0.3923 0.1186 1.3110 0.110 Uiso 1 1 calc R . .
C39 C 0.4641(14) 0.0698(7) 1.2506(12) 0.0915(13) Uani 1 1 d . . .
C40 C 0.4458(14) 0.0479(7) 1.1630(12) 0.0915(13) Uani 1 1 d . . .
C41 C 0.3544(13) 0.0544(7) 1.0768(12) 0.0915(13) Uani 1 1 d . . .
H41A H 0.3446 0.0364 1.0165 0.110 Uiso 1 1 calc R . .
C42 C 0.5288(18) 0.0119(10) 1.1628(17) 0.1301(18) Uani 1 1 d . . .
H42 H 0.5157 -0.0061 1.0979 0.156 Uiso 1 1 calc R . .
C43 C 0.6276(18) 0.0470(10) 1.2193(17) 0.1301(18) Uani 1 1 d . . .
C44 C 0.6300(19) 0.0290(10) 1.3217(17) 0.1301(18) Uani 1 1 d . . .
H44 H 0.6997 0.0219 1.3783 0.156 Uiso 1 1 calc R . .
C45 C 0.5650(17) 0.0653(10) 1.3444(16) 0.1301(18) Uani 1 1 d . . .
H45A H 0.5946 0.1069 1.3668 0.156 Uiso 1 1 calc R . .
H45B H 0.5555 0.0456 1.3976 0.156 Uiso 1 1 calc R . .
C46 C 0.5741(18) -0.0335(10) 1.2545(16) 0.1301(18) Uani 1 1 d . . .
H46A H 0.6221 -0.0647 1.2532 0.156 Uiso 1 1 calc R . .
H46B H 0.5224 -0.0526 1.2691 0.156 Uiso 1 1 calc R . .
C47 C 0.7256(17) 0.0187(10) 1.2176(16) 0.1301(18) Uani 1 1 d . . .
H47A H 0.7326 -0.0249 1.2368 0.195 Uiso 1 1 calc R . .
H47B H 0.7865 0.0414 1.2642 0.195 Uiso 1 1 calc R . .
H47C H 0.7179 0.0223 1.1509 0.195 Uiso 1 1 calc R . .
C48 C 0.6290(14) 0.1171(13) 1.2078(13) 0.1301(18) Uani 1 1 d . . .
H48A H 0.6305 0.1269 1.1463 0.195 Uiso 1 1 calc R . .
H48B H 0.6897 0.1343 1.2640 0.195 Uiso 1 1 calc R . .
H48C H 0.5677 0.1350 1.2060 0.195 Uiso 1 1 calc R . .
C49 C 0.1293(12) 0.0192(6) 0.8012(12) 0.0843(11) Uani 1 1 d . . .
H49A H 0.0817 -0.0004 0.8168 0.101 Uiso 1 1 calc R . .
C50 C 0.1464(11) -0.0096(6) 0.7285(13) 0.0843(11) Uani 1 1 d . . .
C51 C 0.2182(12) 0.0205(6) 0.7049(13) 0.0843(11) Uani 1 1 d . . .
C52 C 0.2672(11) 0.0735(6) 0.7597(12) 0.0843(11) Uani 1 1 d . . .
H52A H 0.3180 0.0925 0.7480 0.101 Uiso 1 1 calc R . .
C53 C 0.2457(10) 0.0995(6) 0.8293(11) 0.0843(11) Uani 1 1 d . . .
C54 C 0.1091(18) -0.0574(9) 0.6819(19) 0.131(2) Uani 1 1 d . . .
H54 H 0.0608 -0.0766 0.7022 0.158 Uiso 1 1 calc R . .
C55 C 0.0624(18) -0.0574(9) 0.5646(19) 0.131(2) Uani 1 1 d . . .
C56 C 0.1824(17) -0.0674(9) 0.5990(19) 0.131(2) Uani 1 1 d . . .
H56 H 0.1949 -0.0904 0.5494 0.158 Uiso 1 1 calc R . .
C57 C 0.2310(18) -0.0083(9) 0.6237(18) 0.131(2) Uani 1 1 d . . .
H57A H 0.2008 0.0188 0.5648 0.158 Uiso 1 1 calc R . .
H57B H 0.3045 -0.0131 0.6445 0.158 Uiso 1 1 calc R . .
C58 C 0.1859(17) -0.1075(9) 0.6785(18) 0.131(2) Uani 1 1 d . . .
H58A H 0.2531 -0.1093 0.7387 0.158 Uiso 1 1 calc R . .
H58B H 0.1562 -0.1491 0.6567 0.158 Uiso 1 1 calc R . .
C59 C 0.0157(17) 0.0088(9) 0.5108(18) 0.131(2) Uani 1 1 d . . .
H59A H 0.0038 0.0075 0.4425 0.197 Uiso 1 1 calc R . .
H59B H 0.0641 0.0419 0.5467 0.197 Uiso 1 1 calc R . .
H59C H -0.0490 0.0167 0.5112 0.197 Uiso 1 1 calc R . .
C60 C -0.0038(18) -0.1106(8) 0.5046(19) 0.131(2) Uani 1 1 d . . .
H60A H -0.0468 -0.1244 0.5333 0.197 Uiso 1 1 calc R . .
H60B H 0.0396 -0.1449 0.5053 0.197 Uiso 1 1 calc R . .
H60C H -0.0472 -0.0971 0.4363 0.197 Uiso 1 1 calc R . .
C61 C 0.2808(12) 0.1570(6) 0.8745(13) 0.0843(11) Uani 1 1 d . . .
C62 C 0.3534(11) 0.1950(6) 0.8738(12) 0.0843(11) Uani 1 1 d . . .
H62A H 0.3856 0.1838 0.8355 0.101 Uiso 1 1 calc R . .
C63 C 0.3820(12) 0.2503(6) 0.9283(13) 0.0843(11) Uani 1 1 d . . .
C64 C 0.3390(12) 0.2678(6) 0.9757(13) 0.0843(11) Uani 1 1 d . . .
C65 C 0.2666(11) 0.2299(6) 0.9818(12) 0.0843(11) Uani 1 1 d . . .
H65A H 0.2370 0.2430 1.0215 0.101 Uiso 1 1 calc R . .
C66 C 0.3638(16) 0.3318(10) 1.0298(17) 0.131(2) Uani 1 1 d . . .
H66 H 0.3383 0.3448 1.0766 0.158 Uiso 1 1 calc R . .
C67 C 0.4835(19) 0.3425(9) 1.051(2) 0.131(2) Uani 1 1 d . . .
C68 C 0.4724(18) 0.3507(10) 0.9659(18) 0.131(2) Uani 1 1 d . . .
H68 H 0.5188 0.3825 0.9617 0.158 Uiso 1 1 calc R . .
C69 C 0.4565(18) 0.2906(9) 0.8991(19) 0.131(2) Uani 1 1 d . . .
H69A H 0.5217 0.2690 0.9176 0.158 Uiso 1 1 calc R . .
H69B H 0.4229 0.3008 0.8278 0.158 Uiso 1 1 calc R . .
C70 C 0.3495(17) 0.3761(9) 0.9278(18) 0.131(2) Uani 1 1 d . . .
H70A H 0.2979 0.3603 0.8626 0.158 Uiso 1 1 calc R . .
H70B H 0.3427 0.4211 0.9343 0.158 Uiso 1 1 calc R . .
C71 C 0.5164(17) 0.3978(9) 1.1222(18) 0.131(2) Uani 1 1 d . . .
H71A H 0.5827 0.4131 1.1327 0.197 Uiso 1 1 calc R . .
H71B H 0.5217 0.3847 1.1855 0.197 Uiso 1 1 calc R . .
H71C H 0.4656 0.4308 1.0939 0.197 Uiso 1 1 calc R . .
C72 C 0.5525(17) 0.2856(9) 1.1021(18) 0.131(2) Uani 1 1 d . . .
H72A H 0.5227 0.2486 1.0619 0.197 Uiso 1 1 calc R . .
H72B H 0.5575 0.2799 1.1675 0.197 Uiso 1 1 calc R . .
H72C H 0.6207 0.2927 1.1092 0.197 Uiso 1 1 calc R . .
N1 N 0.0041(9) 0.1348(4) 0.8387(8) 0.0710(10) Uani 1 1 d . . .
N2 N 0.0533(9) 0.0443(5) 0.9643(8) 0.0710(10) Uani 1 1 d . . .
N3 N 0.1310(11) 0.1540(6) 1.0632(9) 0.0915(13) Uani 1 1 d . . .
N4 N 0.2824(11) 0.0861(5) 1.0812(9) 0.0915(13) Uani 1 1 d . . .
N5 N 0.1721(9) 0.0710(5) 0.8508(10) 0.0843(11) Uani 1 1 d . . .
N6 N 0.2367(9) 0.1756(5) 0.9339(10) 0.0843(11) Uani 1 1 d . . .
Os1 Os 0.14633(4) 0.11151(4) 0.95394(3) 0.06971(18) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.0(13) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 117.1(12) . . ?
C1 C2 C6 125.3(13) . . ?
C3 C2 C6 117.6(13) . . ?
C4 C3 C2 118.6(13) . . ?
C4 C3 C9 126.0(12) . . ?
C2 C3 C9 115.1(11) . . ?
C5 C4 C3 120.1(12) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 N1 122.3(11) . . ?
C4 C5 C13 124.7(11) . . ?
N1 C5 C13 112.9(11) . . ?
C2 C6 C10 106.1(12) . . ?
C2 C6 C7 108.7(13) . . ?
C10 C6 C7 88.9(13) . . ?
C2 C6 H6 116.5 . . ?
C10 C6 H6 116.5 . . ?
C7 C6 H6 116.5 . . ?
C12 C7 C6 116.8(15) . . ?
C12 C7 C11 111.1(13) . . ?
C6 C7 C11 112.3(13) . . ?
C12 C7 C8 117.7(13) . . ?
C6 C7 C8 85.0(12) . . ?
C11 C7 C8 111.6(13) . . ?
C9 C8 C10 110.3(14) . . ?
C9 C8 C7 109.8(13) . . ?
C10 C8 C7 84.8(12) . . ?
C9 C8 H8 115.9 . . ?
C10 C8 H8 115.9 . . ?
C7 C8 H8 115.9 . . ?
C8 C9 C3 113.3(14) . . ?
C8 C9 H9A 108.9 . . ?
C3 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C6 C10 C8 88.1(12) . . ?
C6 C10 H10A 114.0 . . ?
C8 C10 H10A 114.0 . . ?
C6 C10 H10B 114.0 . . ?
C8 C10 H10B 114.0 . . ?
H10A C10 H10B 111.2 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 121.5(12) . . ?
N2 C13 C5 117.8(12) . . ?
C14 C13 C5 120.5(13) . . ?
C15 C14 C13 116.1(13) . . ?
C15 C14 H14A 121.9 . . ?
C13 C14 H14A 121.9 . . ?
C16 C15 C14 119.6(12) . . ?
C16 C15 C21 124.6(13) . . ?
C14 C15 C21 115.8(13) . . ?
C15 C16 C17 120.5(13) . . ?
C15 C16 C18 116.0(12) . . ?
C17 C16 C18 123.5(14) . . ?
N2 C17 C16 123.8(14) . . ?
N2 C17 H17A 118.1 . . ?
C16 C17 H17A 118.1 . . ?
C16 C18 C22 104.2(13) . . ?
C16 C18 C19 105.5(13) . . ?
C22 C18 C19 81.8(11) . . ?
C16 C18 H18 119.5 . . ?
C22 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 83.7(13) . . ?
C20 C19 C23 112.4(15) . . ?
C18 C19 C23 100.8(13) . . ?
C20 C19 C24 135.2(17) . . ?
C18 C19 C24 116.4(13) . . ?
C23 C19 C24 102.9(13) . . ?
C22 C20 C19 101.4(16) . . ?
C22 C20 C21 108.1(13) . . ?
C19 C20 C21 109.6(14) . . ?
C22 C20 H20 112.4 . . ?
C19 C20 H20 112.4 . . ?
C21 C20 H20 112.4 . . ?
C15 C21 C20 100.5(13) . . ?
C15 C21 H21A 111.7 . . ?
C20 C21 H21A 111.7 . . ?
C15 C21 H21B 111.7 . . ?
C20 C21 H21B 111.7 . . ?
H21A C21 H21B 109.4 . . ?
C20 C22 C18 84.9(13) . . ?
C20 C22 H22A 114.5 . . ?
C18 C22 H22A 114.5 . . ?
C20 C22 H22B 114.5 . . ?
C18 C22 H22B 114.5 . . ?
H22A C22 H22B 111.6 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 122.1(15) . . ?
N3 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
C27 C26 C30 124.9(17) . . ?
C27 C26 C25 115.7(17) . . ?
C30 C26 C25 119.0(17) . . ?
C26 C27 C28 128.4(16) . . ?
C26 C27 C33 118.2(18) . . ?
C28 C27 C33 112.6(16) . . ?
C27 C28 C29 112.0(15) . . ?
C27 C28 H28A 124.0 . . ?
C29 C28 H28A 124.0 . . ?
C37 C29 N3 114.1(14) . . ?
C37 C29 C28 122.2(15) . . ?
N3 C29 C28 123.7(16) . . ?
C26 C30 C34 100.7(18) . . ?
C26 C30 C31 108.7(18) . . ?
C34 C30 C31 87.6(16) . . ?
C26 C30 C32 87.2(16) . . ?
C34 C30 C32 46.1(11) . . ?
C31 C30 C32 50.8(12) . . ?
C26 C30 H30 118.2 . . ?
C34 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C32 C30 H30 154.1 . . ?
C35 C31 C36 116(2) . . ?
C35 C31 C32 122.6(19) . . ?
C36 C31 C32 114(2) . . ?
C35 C31 C30 107.6(19) . . ?
C36 C31 C30 114.1(18) . . ?
C32 C31 C30 75.0(15) . . ?
C33 C32 C34 112(2) . . ?
C33 C32 C31 125(2) . . ?
C34 C32 C31 95(2) . . ?
C33 C32 C30 107.8(17) . . ?
C34 C32 C30 51.1(13) . . ?
C31 C32 C30 54.2(13) . . ?
C33 C32 H32 108.0 . . ?
C34 C32 H32 108.0 . . ?
C31 C32 H32 108.0 . . ?
C30 C32 H32 143.6 . . ?
C32 C33 C27 101.3(19) . . ?
C32 C33 H33A 111.5 . . ?
C27 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
C27 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
C32 C34 C30 82.8(17) . . ?
C32 C34 H34A 114.8 . . ?
C30 C34 H34A 114.8 . . ?
C32 C34 H34B 114.8 . . ?
C30 C34 H34B 114.8 . . ?
H34A C34 H34B 111.9 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 N4 118.2(13) . . ?
C29 C37 C38 127.1(14) . . ?
N4 C37 C38 113.4(16) . . ?
C39 C38 C37 124.2(14) . . ?
C39 C38 H38A 117.9 . . ?
C37 C38 H38A 117.9 . . ?
C40 C39 C38 114.5(16) . . ?
C40 C39 C45 125.2(18) . . ?
C38 C39 C45 120.0(14) . . ?
C39 C40 C41 124.7(18) . . ?
C39 C40 C42 115.2(17) . . ?
C41 C40 C42 120.0(16) . . ?
N4 C41 C40 117.6(16) . . ?
N4 C41 H41A 121.2 . . ?
C40 C41 H41A 121.2 . . ?
C40 C42 C43 109.0(17) . . ?
C40 C42 C46 109.4(18) . . ?
C43 C42 C46 85.0(17) . . ?
C40 C42 H42 116.4 . . ?
C43 C42 H42 116.4 . . ?
C46 C42 H42 116.4 . . ?
C42 C43 C48 120(2) . . ?
C42 C43 C47 116.6(18) . . ?
C48 C43 C47 108.5(17) . . ?
C42 C43 C44 90.2(17) . . ?
C48 C43 C44 111.0(17) . . ?
C47 C43 C44 109.1(19) . . ?
C45 C44 C43 114(2) . . ?
C45 C44 C46 114(2) . . ?
C43 C44 C46 79.4(15) . . ?
C45 C44 H44 114.9 . . ?
C43 C44 H44 114.9 . . ?
C46 C44 H44 114.9 . . ?
C44 C45 C39 106.7(19) . . ?
C44 C45 H45A 110.4 . . ?
C39 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
C39 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C42 C46 C44 85.6(16) . . ?
C42 C46 H46A 114.4 . . ?
C44 C46 H46A 114.4 . . ?
C42 C46 H46B 114.4 . . ?
C44 C46 H46B 114.4 . . ?
H46A C46 H46B 111.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 C50 127.6(13) . . ?
N5 C49 H49A 116.2 . . ?
C50 C49 H49A 116.2 . . ?
C54 C50 C49 129.4(17) . . ?
C54 C50 C51 114.8(18) . . ?
C49 C50 C51 115.9(14) . . ?
C52 C51 C50 117.1(14) . . ?
C52 C51 C57 127.6(14) . . ?
C50 C51 C57 115.3(15) . . ?
C53 C52 C51 123.7(13) . . ?
C53 C52 H52A 118.1 . . ?
C51 C52 H52A 118.1 . . ?
C52 C53 C61 125.5(12) . . ?
C52 C53 N5 119.5(13) . . ?
C61 C53 N5 114.6(12) . . ?
C50 C54 C55 120(2) . . ?
C50 C54 C58 117(2) . . ?
C55 C54 C58 84.1(16) . . ?
C50 C54 H54 111.1 . . ?
C55 C54 H54 111.1 . . ?
C58 C54 H54 111.1 . . ?
C60 C55 C54 119.8(19) . . ?
C60 C55 C56 113.4(17) . . ?
C54 C55 C56 79.0(17) . . ?
C60 C55 C59 111(2) . . ?
C54 C55 C59 115.0(17) . . ?
C56 C55 C59 115.0(17) . . ?
C57 C56 C58 119(2) . . ?
C57 C56 C55 108.0(17) . . ?
C58 C56 C55 87.1(16) . . ?
C57 C56 H56 113.1 . . ?
C58 C56 H56 113.1 . . ?
C55 C56 H56 113.1 . . ?
C56 C57 C51 110.4(18) . . ?
C56 C57 H57A 109.6 . . ?
C51 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
C51 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C56 C58 C54 83.3(16) . . ?
C56 C58 H58A 114.8 . . ?
C54 C58 H58A 114.8 . . ?
C56 C58 H58B 114.8 . . ?
C54 C58 H58B 114.8 . . ?
H58A C58 H58B 111.8 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C53 130.0(14) . . ?
C62 C61 N6 116.6(14) . . ?
C53 C61 N6 113.3(12) . . ?
C61 C62 C63 121.7(14) . . ?
C61 C62 H62A 119.1 . . ?
C63 C62 H62A 119.1 . . ?
C64 C63 C62 121.2(14) . . ?
C64 C63 C69 127.3(14) . . ?
C62 C63 C69 110.1(14) . . ?
C63 C64 C65 119.4(15) . . ?
C63 C64 C66 121.9(14) . . ?
C65 C64 C66 118.7(15) . . ?
N6 C65 C64 122.9(14) . . ?
N6 C65 H65A 118.5 . . ?
C64 C65 H65A 118.5 . . ?
C64 C66 C67 100.7(15) . . ?
C64 C66 C70 96.3(15) . . ?
C67 C66 C70 76.3(15) . . ?
C64 C66 H66 123.9 . . ?
C67 C66 H66 123.9 . . ?
C70 C66 H66 123.9 . . ?
C68 C67 C71 118(2) . . ?
C68 C67 C72 112(2) . . ?
C71 C67 C72 110(2) . . ?
C68 C67 C66 103(2) . . ?
C71 C67 C66 101.1(17) . . ?
C72 C67 C66 112.0(17) . . ?
C67 C68 C69 117(2) . . ?
C67 C68 C70 89.7(19) . . ?
C69 C68 C70 103.4(17) . . ?
C67 C68 H68 114.4 . . ?
C69 C68 H68 114.4 . . ?
C70 C68 H68 114.4 . . ?
C68 C69 C63 99.8(16) . . ?
C68 C69 H69A 111.8 . . ?
C63 C69 H69A 111.8 . . ?
C68 C69 H69B 111.8 . . ?
C63 C69 H69B 111.8 . . ?
H69A C69 H69B 109.5 . . ?
C68 C70 C66 82.1(15) . . ?
C68 C70 H70A 114.9 . . ?
C66 C70 H70A 114.9 . . ?
C68 C70 H70B 114.9 . . ?
C66 C70 H70B 114.9 . . ?
H70A C70 H70B 112.0 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 C5 118.7(11) . . ?
C1 N1 Os1 125.7(9) . . ?
C5 N1 Os1 115.3(8) . . ?
C13 N2 C17 118.4(12) . . ?
C13 N2 Os1 115.9(9) . . ?
C17 N2 Os1 125.5(10) . . ?
C25 N3 C29 117.4(14) . . ?
C25 N3 Os1 125.3(11) . . ?
C29 N3 Os1 117.3(12) . . ?
C41 N4 C37 124.5(14) . . ?
C41 N4 Os1 122.7(11) . . ?
C37 N4 Os1 111.3(11) . . ?
C49 N5 C53 116.2(12) . . ?
C49 N5 Os1 126.9(10) . . ?
C53 N5 Os1 116.8(9) . . ?
C65 N6 C61 117.9(12) . . ?
C65 N6 Os1 125.3(10) . . ?
C61 N6 Os1 116.3(9) . . ?
N5 Os1 N3 175.9(6) . . ?
N5 Os1 N6 78.0(5) . . ?
N3 Os1 N6 99.1(5) . . ?
N5 Os1 N2 98.1(4) . . ?
N3 Os1 N2 85.0(4) . . ?
N6 Os1 N2 175.8(5) . . ?
N5 Os1 N1 86.1(5) . . ?
N3 Os1 N1 97.3(5) . . ?
N6 Os1 N1 100.6(5) . . ?
N2 Os1 N1 77.7(4) . . ?
N5 Os1 N4 99.1(5) . . ?
N3 Os1 N4 77.7(5) . . ?
N6 Os1 N4 84.6(5) . . ?
N2 Os1 N4 97.4(5) . . ?
N1 Os1 N4 173.4(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
C1 N1 1.321(15) . ?
C1 C2 1.366(19) . ?
C1 H1A 0.9500 . ?
C2 C3 1.437(18) . ?
C2 C6 1.51(2) . ?
C3 C4 1.364(17) . ?
C3 C9 1.55(2) . ?
C4 C5 1.331(16) . ?
C4 H4A 0.9500 . ?
C5 N1 1.370(14) . ?
C5 C13 1.458(17) . ?
C6 C10 1.55(2) . ?
C6 C7 1.55(2) . ?
C6 H6 1.0000 . ?
C7 C12 1.53(2) . ?
C7 C11 1.55(2) . ?
C7 C8 1.65(2) . ?
C8 C9 1.46(2) . ?
C8 C10 1.57(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.292(17) . ?
C13 C14 1.447(18) . ?
C14 C15 1.420(18) . ?
C14 H14A 0.9500 . ?
C15 C16 1.298(19) . ?
C15 C21 1.55(2) . ?
C16 C17 1.347(17) . ?
C16 C18 1.53(2) . ?
C17 N2 1.339(16) . ?
C17 H17A 0.9500 . ?
C18 C22 1.59(2) . ?
C18 C19 1.61(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.36(2) . ?
C19 C23 1.63(2) . ?
C19 C24 1.63(2) . ?
C20 C22 1.35(2) . ?
C20 C21 1.67(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N3 1.35(2) . ?
C25 C26 1.49(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.30(2) . ?
C26 C30 1.41(3) . ?
C27 C28 1.40(2) . ?
C27 C33 1.51(2) . ?
C28 C29 1.48(2) . ?
C28 H28A 0.9500 . ?
C29 C37 1.37(2) . ?
C29 N3 1.38(2) . ?
C30 C34 1.60(3) . ?
C30 C31 1.71(3) . ?
C30 C32 2.04(3) . ?
C30 H30 1.0000 . ?
C31 C35 1.47(3) . ?
C31 C36 1.50(3) . ?
C31 C32 1.64(3) . ?
C32 C33 1.43(3) . ?
C32 C34 1.48(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N4 1.383(18) . ?
C37 C38 1.406(19) . ?
C38 C39 1.39(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.33(2) . ?
C39 C45 1.51(3) . ?
C40 C41 1.39(2) . ?
C40 C42 1.46(3) . ?
C41 N4 1.30(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.51(3) . ?
C42 C46 1.58(3) . ?
C42 H42 1.0000 . ?
C43 C48 1.53(4) . ?
C43 C47 1.59(3) . ?
C43 C44 1.61(3) . ?
C44 C45 1.41(3) . ?
C44 C46 1.67(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N5 1.337(18) . ?
C49 C50 1.40(2) . ?
C49 H49A 0.9500 . ?
C50 C54 1.23(2) . ?
C50 C51 1.439(19) . ?
C51 C52 1.41(2) . ?
C51 C57 1.49(3) . ?
C52 C53 1.374(19) . ?
C52 H52A 0.9500 . ?
C53 C61 1.40(2) . ?
C53 N5 1.426(16) . ?
C54 C55 1.60(3) . ?
C54 C58 1.59(3) . ?
C54 H54 1.0000 . ?
C55 C60 1.51(3) . ?
C55 C56 1.62(3) . ?
C55 C59 1.64(3) . ?
C56 C57 1.43(3) . ?
C56 C58 1.48(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.363(19) . ?
C61 N6 1.412(19) . ?
C62 C63 1.41(2) . ?
C62 H62A 0.9500 . ?
C63 C64 1.24(2) . ?
C63 C69 1.63(2) . ?
C64 C65 1.394(19) . ?
C64 C66 1.57(3) . ?
C65 N6 1.347(18) . ?
C65 H65A 0.9500 . ?
C66 C67 1.67(3) . ?
C66 C70 1.76(3) . ?
C66 H66 1.0000 . ?
C67 C68 1.24(3) . ?
C67 C71 1.54(3) . ?
C67 C72 1.56(3) . ?
C68 C69 1.60(3) . ?
C68 C70 1.73(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N1 Os1 2.079(11) . ?
N2 Os1 2.066(10) . ?
N3 Os1 2.020(13) . ?
N4 Os1 2.115(13) . ?
N5 Os1 2.002(13) . ?
N6 Os1 2.056(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.9(19) . . . . ?
N1 C1 C2 C6 -178.4(12) . . . . ?
C1 C2 C3 C4 -4.8(17) . . . . ?
C6 C2 C3 C4 176.4(12) . . . . ?
C1 C2 C3 C9 -179.5(12) . . . . ?
C6 C2 C3 C9 1.7(17) . . . . ?
C2 C3 C4 C5 5.0(17) . . . . ?
C9 C3 C4 C5 179.0(12) . . . . ?
C3 C4 C5 N1 -3.2(17) . . . . ?
C3 C4 C5 C13 -177.8(11) . . . . ?
C1 C2 C6 C10 -132.8(14) . . . . ?
C3 C2 C6 C10 46.0(16) . . . . ?
C1 C2 C6 C7 132.7(14) . . . . ?
C3 C2 C6 C7 -48.5(16) . . . . ?
C2 C6 C7 C12 -38.7(18) . . . . ?
C10 C6 C7 C12 -145.4(13) . . . . ?
C2 C6 C7 C11 -168.8(13) . . . . ?
C10 C6 C7 C11 84.5(14) . . . . ?
C2 C6 C7 C8 79.9(13) . . . . ?
C10 C6 C7 C8 -26.8(11) . . . . ?
C12 C7 C8 C9 34(2) . . . . ?
C6 C7 C8 C9 -83.3(15) . . . . ?
C11 C7 C8 C9 164.7(14) . . . . ?
C12 C7 C8 C10 144.2(16) . . . . ?
C6 C7 C8 C10 26.5(11) . . . . ?
C11 C7 C8 C10 -85.6(15) . . . . ?
C10 C8 C9 C3 -43.1(17) . . . . ?
C7 C8 C9 C3 48.7(18) . . . . ?
C4 C3 C9 C8 -177.5(13) . . . . ?
C2 C3 C9 C8 -3.2(18) . . . . ?
C2 C6 C10 C8 -81.0(13) . . . . ?
C7 C6 C10 C8 28.2(11) . . . . ?
C9 C8 C10 C6 82.8(14) . . . . ?
C7 C8 C10 C6 -26.5(11) . . . . ?
C4 C5 C13 N2 168.4(12) . . . . ?
N1 C5 C13 N2 -6.7(16) . . . . ?
C4 C5 C13 C14 -7.0(18) . . . . ?
N1 C5 C13 C14 177.9(10) . . . . ?
N2 C13 C14 C15 1.9(18) . . . . ?
C5 C13 C14 C15 177.2(11) . . . . ?
C13 C14 C15 C16 1.5(18) . . . . ?
C13 C14 C15 C21 -179.5(11) . . . . ?
C14 C15 C16 C17 -4.2(19) . . . . ?
C21 C15 C16 C17 176.8(12) . . . . ?
C14 C15 C16 C18 178.2(11) . . . . ?
C21 C15 C16 C18 -0.8(19) . . . . ?
C15 C16 C17 N2 4(2) . . . . ?
C18 C16 C17 N2 -178.7(12) . . . . ?
C15 C16 C18 C22 43.0(16) . . . . ?
C17 C16 C18 C22 -134.5(13) . . . . ?
C15 C16 C18 C19 -42.2(17) . . . . ?
C17 C16 C18 C19 140.3(14) . . . . ?
C16 C18 C19 C20 83.1(14) . . . . ?
C22 C18 C19 C20 -19.4(12) . . . . ?
C16 C18 C19 C23 -165.2(12) . . . . ?
C22 C18 C19 C23 92.3(13) . . . . ?
C16 C18 C19 C24 -54.9(19) . . . . ?
C22 C18 C19 C24 -157.4(15) . . . . ?
C18 C19 C20 C22 23.3(14) . . . . ?
C23 C19 C20 C22 -75.9(17) . . . . ?
C24 C19 C20 C22 144.9(18) . . . . ?
C18 C19 C20 C21 -90.9(13) . . . . ?
C23 C19 C20 C21 170.0(12) . . . . ?
C24 C19 C20 C21 31(3) . . . . ?
C16 C15 C21 C20 0.6(18) . . . . ?
C14 C15 C21 C20 -178.3(11) . . . . ?
C22 C20 C21 C15 -54.6(16) . . . . ?
C19 C20 C21 C15 55.1(16) . . . . ?
C19 C20 C22 C18 -23.6(14) . . . . ?
C21 C20 C22 C18 91.6(14) . . . . ?
C16 C18 C22 C20 -84.5(14) . . . . ?
C19 C18 C22 C20 19.5(12) . . . . ?
N3 C25 C26 C27 9(2) . . . . ?
N3 C25 C26 C30 -177.5(15) . . . . ?
C30 C26 C27 C28 178.3(17) . . . . ?
C25 C26 C27 C28 -8(2) . . . . ?
C30 C26 C27 C33 9(3) . . . . ?
C25 C26 C27 C33 -177.3(15) . . . . ?
C26 C27 C28 C29 6(2) . . . . ?
C33 C27 C28 C29 175.7(14) . . . . ?
C27 C28 C29 C37 174.8(15) . . . . ?
C27 C28 C29 N3 -4(2) . . . . ?
C27 C26 C30 C34 37(2) . . . . ?
C25 C26 C30 C34 -135.9(16) . . . . ?
C27 C26 C30 C31 -54(2) . . . . ?
C25 C26 C30 C31 133.0(16) . . . . ?
C27 C26 C30 C32 -7(2) . . . . ?
C25 C26 C30 C32 179.8(14) . . . . ?
C26 C30 C31 C35 -170.0(17) . . . . ?
C34 C30 C31 C35 90(2) . . . . ?
C32 C30 C31 C35 120(2) . . . . ?
C26 C30 C31 C36 -40(3) . . . . ?
C34 C30 C31 C36 -140(2) . . . . ?
C32 C30 C31 C36 -110(2) . . . . ?
C26 C30 C31 C32 70.0(18) . . . . ?
C34 C30 C31 C32 -30.6(16) . . . . ?
C35 C31 C32 C33 171(2) . . . . ?
C36 C31 C32 C33 22(3) . . . . ?
C30 C31 C32 C33 -88(2) . . . . ?
C35 C31 C32 C34 -68(3) . . . . ?
C36 C31 C32 C34 143.6(19) . . . . ?
C30 C31 C32 C34 33.4(16) . . . . ?
C35 C31 C32 C30 -102(2) . . . . ?
C36 C31 C32 C30 110(2) . . . . ?
C26 C30 C32 C33 3.3(19) . . . . ?
C34 C30 C32 C33 -105(2) . . . . ?
C31 C30 C32 C33 120(2) . . . . ?
C26 C30 C32 C34 108(2) . . . . ?
C31 C30 C32 C34 -135(2) . . . . ?
C26 C30 C32 C31 -117.0(18) . . . . ?
C34 C30 C32 C31 135(2) . . . . ?
C34 C32 C33 C27 -54(2) . . . . ?
C31 C32 C33 C27 59(3) . . . . ?
C30 C32 C33 C27 0(2) . . . . ?
C26 C27 C33 C32 -5(2) . . . . ?
C28 C27 C33 C32 -175.4(16) . . . . ?
C33 C32 C34 C30 95(2) . . . . ?
C31 C32 C34 C30 -35.0(17) . . . . ?
C26 C30 C34 C32 -75.4(19) . . . . ?
C31 C30 C34 C32 33.1(17) . . . . ?
N3 C29 C37 N4 -12(2) . . . . ?
C28 C29 C37 N4 169.4(13) . . . . ?
N3 C29 C37 C38 -177.6(16) . . . . ?
C28 C29 C37 C38 3(3) . . . . ?
C29 C37 C38 C39 177.1(17) . . . . ?
N4 C37 C38 C39 11(2) . . . . ?
C37 C38 C39 C40 -4(2) . . . . ?
C37 C38 C39 C45 170.7(17) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C45 C39 C40 C41 -177.3(16) . . . . ?
C38 C39 C40 C42 179.9(15) . . . . ?
C45 C39 C40 C42 6(2) . . . . ?
C39 C40 C41 N4 2(2) . . . . ?
C42 C40 C41 N4 179.1(15) . . . . ?
C39 C40 C42 C43 -48(2) . . . . ?
C41 C40 C42 C43 135.4(18) . . . . ?
C39 C40 C42 C46 44(2) . . . . ?
C41 C40 C42 C46 -133.3(17) . . . . ?
C40 C42 C43 C48 -40(3) . . . . ?
C46 C42 C43 C48 -148.6(19) . . . . ?
C40 C42 C43 C47 -173.6(17) . . . . ?
C46 C42 C43 C47 78(2) . . . . ?
C40 C42 C43 C44 74.7(19) . . . . ?
C46 C42 C43 C44 -34.1(16) . . . . ?
C42 C43 C44 C45 -79(2) . . . . ?
C48 C43 C44 C45 43(3) . . . . ?
C47 C43 C44 C45 162.7(19) . . . . ?
C42 C43 C44 C46 32.7(16) . . . . ?
C48 C43 C44 C46 155(2) . . . . ?
C47 C43 C44 C46 -85.7(18) . . . . ?
C43 C44 C45 C39 45(2) . . . . ?
C46 C44 C45 C39 -44(2) . . . . ?
C40 C39 C45 C44 -5(3) . . . . ?
C38 C39 C45 C44 -179.0(16) . . . . ?
C40 C42 C46 C44 -75.6(18) . . . . ?
C43 C42 C46 C44 32.8(16) . . . . ?
C45 C44 C46 C42 81(2) . . . . ?
C43 C44 C46 C42 -31.1(16) . . . . ?
N5 C49 C50 C54 179(2) . . . . ?
N5 C49 C50 C51 0(2) . . . . ?
C54 C50 C51 C52 -176.7(17) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
C54 C50 C51 C57 4(2) . . . . ?
C49 C50 C51 C57 -176.4(16) . . . . ?
C50 C51 C52 C53 -4(2) . . . . ?
C57 C51 C52 C53 175.4(17) . . . . ?
C51 C52 C53 C61 -169.7(15) . . . . ?
C51 C52 C53 N5 2(2) . . . . ?
C49 C50 C54 C55 131(2) . . . . ?
C51 C50 C54 C55 -49(3) . . . . ?
C49 C50 C54 C58 -130(2) . . . . ?
C51 C50 C54 C58 50(3) . . . . ?
C50 C54 C55 C60 -166(2) . . . . ?
C58 C54 C55 C60 76(2) . . . . ?
C50 C54 C55 C56 83(2) . . . . ?
C58 C54 C55 C56 -35.3(13) . . . . ?
C50 C54 C55 C59 -30(3) . . . . ?
C58 C54 C55 C59 -147.8(18) . . . . ?
C60 C55 C56 C57 160(2) . . . . ?
C54 C55 C56 C57 -82(2) . . . . ?
C59 C55 C56 C57 31(3) . . . . ?
C60 C55 C56 C58 -80(2) . . . . ?
C54 C55 C56 C58 38.3(14) . . . . ?
C59 C55 C56 C58 151.0(19) . . . . ?
C58 C56 C57 C51 -37(3) . . . . ?
C55 C56 C57 C51 60(2) . . . . ?
C52 C51 C57 C56 169.5(17) . . . . ?
C50 C51 C57 C56 -11(3) . . . . ?
C57 C56 C58 C54 71(2) . . . . ?
C55 C56 C58 C54 -37.8(15) . . . . ?
C50 C54 C58 C56 -82(2) . . . . ?
C55 C54 C58 C56 38.7(15) . . . . ?
C52 C53 C61 C62 -11(3) . . . . ?
N5 C53 C61 C62 176.6(16) . . . . ?
C52 C53 C61 N6 172.5(14) . . . . ?
N5 C53 C61 N6 0.5(19) . . . . ?
C53 C61 C62 C63 -176.9(16) . . . . ?
N6 C61 C62 C63 -1(2) . . . . ?
C61 C62 C63 C64 -3(3) . . . . ?
C61 C62 C63 C69 -171.1(16) . . . . ?
C62 C63 C64 C65 5(3) . . . . ?
C69 C63 C64 C65 170.9(17) . . . . ?
C62 C63 C64 C66 -175.1(16) . . . . ?
C69 C63 C64 C66 -9(3) . . . . ?
C63 C64 C65 N6 -3(3) . . . . ?
C66 C64 C65 N6 176.7(15) . . . . ?
C63 C64 C66 C67 -27(2) . . . . ?
C65 C64 C66 C67 153.2(17) . . . . ?
C63 C64 C66 C70 51(2) . . . . ?
C65 C64 C66 C70 -129.7(16) . . . . ?
C64 C66 C67 C68 69(2) . . . . ?
C70 C66 C67 C68 -25.5(18) . . . . ?
C64 C66 C67 C71 -168.7(17) . . . . ?
C70 C66 C67 C71 97.3(17) . . . . ?
C64 C66 C67 C72 -52(2) . . . . ?
C70 C66 C67 C72 -146(2) . . . . ?
C71 C67 C68 C69 170.1(19) . . . . ?
C72 C67 C68 C69 41(3) . . . . ?
C66 C67 C68 C69 -80(2) . . . . ?
C71 C67 C68 C70 -85(2) . . . . ?
C72 C67 C68 C70 145.5(17) . . . . ?
C66 C67 C68 C70 25.2(17) . . . . ?
C67 C68 C69 C63 40(3) . . . . ?
C70 C68 C69 C63 -57(2) . . . . ?
C64 C63 C69 C68 10(3) . . . . ?
C62 C63 C69 C68 177.4(16) . . . . ?
C67 C68 C70 C66 -23.5(18) . . . . ?
C69 C68 C70 C66 94.7(18) . . . . ?
C64 C66 C70 C68 -81.7(14) . . . . ?
C67 C66 C70 C68 17.8(13) . . . . ?
C2 C1 N1 C5 -1.0(17) . . . . ?
C2 C1 N1 Os1 171.7(9) . . . . ?
C4 C5 N1 C1 1.1(16) . . . . ?
C13 C5 N1 C1 176.3(11) . . . . ?
C4 C5 N1 Os1 -172.4(9) . . . . ?
C13 C5 N1 Os1 2.8(12) . . . . ?
C14 C13 N2 C17 -2.3(18) . . . . ?
C5 C13 N2 C17 -177.8(11) . . . . ?
C14 C13 N2 Os1 -177.4(9) . . . . ?
C5 C13 N2 Os1 7.2(15) . . . . ?
C16 C17 N2 C13 -0.5(19) . . . . ?
C16 C17 N2 Os1 174.0(9) . . . . ?
C26 C25 N3 C29 -7(2) . . . . ?
C26 C25 N3 Os1 175.9(10) . . . . ?
C37 C29 N3 C25 -173.8(14) . . . . ?
C28 C29 N3 C25 5(2) . . . . ?
C37 C29 N3 Os1 3.4(18) . . . . ?
C28 C29 N3 Os1 -177.7(11) . . . . ?
C40 C41 N4 C37 6(2) . . . . ?
C40 C41 N4 Os1 171.1(10) . . . . ?
C29 C37 N4 C41 -179.5(15) . . . . ?
C38 C37 N4 C41 -12(2) . . . . ?
C29 C37 N4 Os1 13.8(18) . . . . ?
C38 C37 N4 Os1 -178.3(11) . . . . ?
C50 C49 N5 C53 -2(2) . . . . ?
C50 C49 N5 Os1 179.9(12) . . . . ?
C52 C53 N5 C49 1(2) . . . . ?
C61 C53 N5 C49 173.5(14) . . . . ?
C52 C53 N5 Os1 179.5(11) . . . . ?
C61 C53 N5 Os1 -8.0(17) . . . . ?
C64 C65 N6 C61 0(2) . . . . ?
C64 C65 N6 Os1 170.9(12) . . . . ?
C62 C61 N6 C65 2(2) . . . . ?
C53 C61 N6 C65 179.1(13) . . . . ?
C62 C61 N6 Os1 -169.7(11) . . . . ?
C53 C61 N6 Os1 7.0(17) . . . . ?
C49 N5 Os1 N3 143(7) . . . . ?
C53 N5 Os1 N3 -35(8) . . . . ?
C49 N5 Os1 N6 -172.7(13) . . . . ?
C53 N5 Os1 N6 8.9(10) . . . . ?
C49 N5 Os1 N2 5.9(14) . . . . ?
C53 N5 Os1 N2 -172.4(10) . . . . ?
C49 N5 Os1 N1 -71.0(13) . . . . ?
C53 N5 Os1 N1 110.6(10) . . . . ?
C49 N5 Os1 N4 104.8(13) . . . . ?
C53 N5 Os1 N4 -73.5(10) . . . . ?
C25 N3 Os1 N5 141(7) . . . . ?
C29 N3 Os1 N5 -36(8) . . . . ?
C25 N3 Os1 N6 97.5(12) . . . . ?
C29 N3 Os1 N6 -79.4(11) . . . . ?
C25 N3 Os1 N2 -81.3(12) . . . . ?
C29 N3 Os1 N2 101.8(11) . . . . ?
C25 N3 Os1 N1 -4.4(12) . . . . ?
C29 N3 Os1 N1 178.7(10) . . . . ?
C25 N3 Os1 N4 179.9(13) . . . . ?
C29 N3 Os1 N4 3.0(10) . . . . ?
C65 N6 Os1 N5 179.9(13) . . . . ?
C61 N6 Os1 N5 -8.7(11) . . . . ?
C65 N6 Os1 N3 -3.0(13) . . . . ?
C61 N6 Os1 N3 168.5(11) . . . . ?
C65 N6 Os1 N2 161(6) . . . . ?
C61 N6 Os1 N2 -27(7) . . . . ?
C65 N6 Os1 N1 96.2(13) . . . . ?
C61 N6 Os1 N1 -92.3(11) . . . . ?
C65 N6 Os1 N4 -79.5(13) . . . . ?
C61 N6 Os1 N4 91.9(11) . . . . ?
C13 N2 Os1 N5 -88.4(10) . . . . ?
C17 N2 Os1 N5 97.0(11) . . . . ?
C13 N2 Os1 N3 94.4(10) . . . . ?
C17 N2 Os1 N3 -80.2(11) . . . . ?
C13 N2 Os1 N6 -70(7) . . . . ?
C17 N2 Os1 N6 115(7) . . . . ?
C13 N2 Os1 N1 -4.2(9) . . . . ?
C17 N2 Os1 N1 -178.8(11) . . . . ?
C13 N2 Os1 N4 171.2(9) . . . . ?
C17 N2 Os1 N4 -3.4(11) . . . . ?
C1 N1 Os1 N5 -73.4(10) . . . . ?
C5 N1 Os1 N5 99.6(8) . . . . ?
C1 N1 Os1 N3 104.3(10) . . . . ?
C5 N1 Os1 N3 -82.7(8) . . . . ?
C1 N1 Os1 N6 3.6(10) . . . . ?
C5 N1 Os1 N6 176.6(8) . . . . ?
C1 N1 Os1 N2 -172.5(10) . . . . ?
C5 N1 Os1 N2 0.5(7) . . . . ?
C1 N1 Os1 N4 144(3) . . . . ?
C5 N1 Os1 N4 -43(4) . . . . ?
C41 N4 Os1 N5 1.7(12) . . . . ?
C37 N4 Os1 N5 168.7(10) . . . . ?
C41 N4 Os1 N3 -175.7(12) . . . . ?
C37 N4 Os1 N3 -8.7(10) . . . . ?
C41 N4 Os1 N6 -75.1(12) . . . . ?
C37 N4 Os1 N6 91.9(10) . . . . ?
C41 N4 Os1 N2 101.2(12) . . . . ?
C37 N4 Os1 N2 -91.8(10) . . . . ?
C41 N4 Os1 N1 144(3) . . . . ?
C37 N4 Os1 N1 -49(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652699
