#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/38/4073869.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_4073869
loop_
_publ_author_name
'Wu, Fan'
'Dioumaev, Vladimir K.'
'Szalda, David J.'
'Hanson, Jonathan'
'Bullock, R. Morris'
_publ_section_title
;
 A Tungsten Complex with a Bidentate, Hemilabile N-Heterocyclic Carbene
 Ligand, Facile Displacement of the Weakly Bound W−(CC) Bond, and
 the Vulnerability of the NHC Ligand toward Catalyst Deactivation during
 Ketone Hydrogenation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5079
_journal_paper_doi               10.1021/om700694e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         '( C28 H30 N2 O2 Mo ) (C3.5 H4 )'
_chemical_formula_sum            'C31.5 H34 Mo N2 O2'
_chemical_formula_weight         568.55
_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                106.97(3)
_cell_angle_beta                 95.45(3)
_cell_angle_gamma                92.94(3)
_cell_formula_units_Z            4
_cell_length_a                   8.5080(17)
_cell_length_b                   16.515(3)
_cell_length_c                   21.351(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      3.3
_cell_volume                     2846.6(11)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'XCAD4VAX (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2860
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10795
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        '50% corrected for decay'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.159
_exptl_absorpt_correction_T_min  .965
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2577
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                4413
_reflns_number_total             10795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700694e-file004.cif
_cod_data_source_block           moabsh
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2846.6(10)
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C31.50 H34 Mo N2 O2'
_cod_database_code               4073869
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
Mo1 Mo 0.39132(8) 0.12038(4) 0.26763(3) 0.0397(2) Uani 1 1 d .
H1 H 0.494(9) 0.122(5) 0.344(3) 0.08(2) Uiso 1 1 d .
C161 C 0.3530(9) 0.2043(5) 0.3483(4) 0.050(2) Uani 1 1 d .
O161 O 0.3324(7) 0.2563(3) 0.3955(3) 0.0654(16) Uani 1 1 d .
C171 C 0.1624(11) 0.1065(6) 0.2619(4) 0.063(3) Uani 1 1 d .
O171 O 0.0242(8) 0.1027(5) 0.2580(3) 0.090(2) Uani 1 1 d .
C111 C 0.3992(12) 0.1880(6) 0.1866(4) 0.067(2) Uani 1 1 d .
H111 H 0.3141 0.2179 0.1782 0.118(5) Uiso 1 1 calc R
C112 C 0.4153(12) 0.1009(6) 0.1556(4) 0.066(2) Uani 1 1 d .
H112 H 0.3423 0.0634 0.1238 0.118(5) Uiso 1 1 calc R
C113 C 0.5583(13) 0.0818(6) 0.1812(5) 0.073(3) Uani 1 1 d .
H113 H 0.6003 0.0293 0.1688 0.118(5) Uiso 1 1 calc R
C114 C 0.6291(11) 0.1541(7) 0.2284(5) 0.072(3) Uani 1 1 d .
H114 H 0.7255 0.1581 0.2541 0.118(5) Uiso 1 1 calc R
C115 C 0.5303(13) 0.2204(6) 0.2310(5) 0.076(3) Uani 1 1 d .
H115 H 0.5505 0.2762 0.2580 0.118(5) Uiso 1 1 calc R
C11 C 0.3772(8) -0.0004(4) 0.2905(3) 0.0388(17) Uani 1 1 d .
N12 N 0.3560(7) -0.0150(4) 0.3489(3) 0.0459(15) Uani 1 1 d .
C13 C 0.3552(11) -0.1000(5) 0.3440(4) 0.066(2) Uani 1 1 d .
H13 H 0.3413 -0.1239 0.3776 0.118(5) Uiso 1 1 calc R
C14 C 0.3778(10) -0.1417(5) 0.2826(4) 0.063(2) Uani 1 1 d .
H14 H 0.3847 -0.1999 0.2655 0.118(5) Uiso 1 1 calc R
N15 N 0.3892(7) -0.0818(4) 0.2491(3) 0.0441(15) Uani 1 1 d .
C151 C 0.4120(10) -0.1074(4) 0.1802(4) 0.0462(19) Uani 1 1 d .
C152 C 0.2831(10) -0.1178(5) 0.1332(4) 0.050(2) Uani 1 1 d .
C153 C 0.3095(11) -0.1446(5) 0.0676(4) 0.059(2) Uani 1 1 d .
H153 H 0.2247 -0.1491 0.0356 0.118(5) Uiso 1 1 calc R
C154 C 0.4534(12) -0.1647(5) 0.0479(4) 0.065(2) Uani 1 1 d .
C155 C 0.5774(11) -0.1557(5) 0.0968(5) 0.073(3) Uani 1 1 d .
H155 H 0.6766 -0.1700 0.0843 0.118(5) Uiso 1 1 calc R
C156 C 0.5615(10) -0.1265(5) 0.1638(4) 0.057(2) Uani 1 1 d .
C157 C 0.1185(9) -0.1005(5) 0.1518(4) 0.067(2) Uani 1 1 d .
H571 H 0.1216 -0.0824 0.1989 0.118(5) Uiso 1 1 calc R
H572 H 0.0491 -0.1515 0.1337 0.118(5) Uiso 1 1 calc R
H573 H 0.0801 -0.0568 0.1345 0.118(5) Uiso 1 1 calc R
C158 C 0.4798(14) -0.1955(7) -0.0243(4) 0.110(4) Uani 1 1 d .
H581 H 0.5891 -0.2058 -0.0278 0.118(5) Uiso 1 1 calc R
H582 H 0.4526 -0.1530 -0.0451 0.118(5) Uiso 1 1 calc R
H583 H 0.4144 -0.2472 -0.0457 0.118(5) Uiso 1 1 calc R
C159 C 0.7010(11) -0.1141(7) 0.2162(4) 0.094(3) Uani 1 1 d .
H591 H 0.7942 -0.1315 0.1955 0.118(5) Uiso 1 1 calc R
H592 H 0.6797 -0.1478 0.2447 0.118(5) Uiso 1 1 calc R
H593 H 0.7176 -0.0553 0.2415 0.118(5) Uiso 1 1 calc R
C121 C 0.3298(9) 0.0469(5) 0.4095(3) 0.0411(17) Uani 1 1 d .
C122 C 0.4573(9) 0.0897(5) 0.4550(3) 0.0434(18) Uani 1 1 d .
C123 C 0.4260(10) 0.1474(5) 0.5129(4) 0.053(2) Uani 1 1 d .
H123 H 0.5104 0.1788 0.5423 0.118(5) Uiso 1 1 calc R
C124 C 0.2741(10) 0.1597(5) 0.5285(4) 0.056(2) Uani 1 1 d .
C125 C 0.1492(10) 0.1138(5) 0.4841(4) 0.059(2) Uani 1 1 d .
H125 H 0.0459 0.1217 0.4941 0.118(5) Uiso 1 1 calc R
C126 C 0.1755(9) 0.0559(5) 0.4244(4) 0.050(2) Uani 1 1 d .
C127 C 0.6253(9) 0.0720(5) 0.4427(4) 0.059(2) Uani 1 1 d .
H271 H 0.6254 0.0303 0.4006 0.118(5) Uiso 1 1 calc R
H272 H 0.6738 0.0509 0.4766 0.118(5) Uiso 1 1 calc R
H273 H 0.6838 0.1234 0.4431 0.118(5) Uiso 1 1 calc R
C128 C 0.2449(12) 0.2240(6) 0.5936(4) 0.086(3) Uani 1 1 d .
H281 H 0.1330 0.2246 0.5965 0.118(5) Uiso 1 1 calc R
H282 H 0.2878 0.2795 0.5952 0.118(5) Uiso 1 1 calc R
H283 H 0.2955 0.2080 0.6298 0.118(5) Uiso 1 1 calc R
C129 C 0.0349(10) 0.0039(6) 0.3784(4) 0.077(3) Uani 1 1 d .
H291 H -0.0612 0.0190 0.3975 0.118(5) Uiso 1 1 calc R
H292 H 0.0458 -0.0555 0.3720 0.118(5) Uiso 1 1 calc R
H293 H 0.0313 0.0153 0.3367 0.118(5) Uiso 1 1 calc R
Mo2 Mo 0.10554(8) 0.62034(4) 0.27520(3) 0.0410(2) Uani 1 1 d .
H2 H 0.034(7) 0.629(4) 0.344(3) 0.051(19) Uiso 1 1 d .
C211 C 0.1530(9) 0.7126(5) 0.3545(4) 0.051(2) Uani 1 1 d .
O211 O 0.1760(7) 0.7704(4) 0.4025(3) 0.0702(17) Uani 1 1 d .
C21 C 0.1519(8) 0.5077(4) 0.3036(3) 0.0379(17) Uani 1 1 d .
N22 N 0.1747(7) 0.4980(3) 0.3649(3) 0.0425(15) Uani 1 1 d .
C23 C 0.2113(10) 0.4172(5) 0.3637(4) 0.063(2) Uani 1 1 d .
H23 H 0.2313 0.3976 0.4001 0.118(5) Uiso 1 1 calc R
C24 C 0.2126(11) 0.3727(5) 0.3012(4) 0.064(3) Uani 1 1 d .
H24 H 0.2335 0.3161 0.2854 0.118(5) Uiso 1 1 calc R
N25 N 0.1769(7) 0.4262(4) 0.2638(3) 0.0453(15) Uani 1 1 d .
C221 C 0.1553(9) 0.5619(5) 0.4262(3) 0.0418(18) Uani 1 1 d .
C222 C 0.2865(9) 0.6097(5) 0.4644(4) 0.051(2) Uani 1 1 d .
C223 C 0.2644(11) 0.6710(5) 0.5240(4) 0.062(2) Uani 1 1 d .
H223 H 0.3520 0.7021 0.5514 0.118(5) Uiso 1 1 calc R
C224 C 0.1165(11) 0.6850(5) 0.5418(4) 0.055(2) Uani 1 1 d .
C225 C -0.0140(10) 0.6358(5) 0.5023(4) 0.054(2) Uani 1 1 d .
H225 H -0.1148 0.6449 0.5149 0.118(5) Uiso 1 1 calc R
C226 C 0.0039(9) 0.5725(5) 0.4436(4) 0.0465(19) Uani 1 1 d .
C227 C 0.4519(9) 0.5961(6) 0.4457(4) 0.070(3) Uani 1 1 d .
H274 H 0.5266 0.6354 0.4783 0.118(5) Uiso 1 1 calc R
H275 H 0.4591 0.6052 0.4036 0.118(5) Uiso 1 1 calc R
H276 H 0.4752 0.5390 0.4432 0.118(5) Uiso 1 1 calc R
C228 C 0.0918(11) 0.7522(5) 0.6059(4) 0.078(3) Uani 1 1 d .
H284 H -0.0194 0.7532 0.6104 0.118(5) Uiso 1 1 calc R
H285 H 0.1331 0.8070 0.6049 0.118(5) Uiso 1 1 calc R
H286 H 0.1460 0.7387 0.6426 0.118(5) Uiso 1 1 calc R
C229 C -0.1406(9) 0.5187(5) 0.4030(4) 0.063(2) Uani 1 1 d .
H294 H -0.2334 0.5365 0.4237 0.118(5) Uiso 1 1 calc R
H295 H -0.1295 0.4601 0.3998 0.118(5) Uiso 1 1 calc R
H296 H -0.1503 0.5253 0.3596 0.118(5) Uiso 1 1 calc R
C231 C 0.0599(12) 0.6657(6) 0.1836(4) 0.071(3) Uani 1 1 d .
H231 H 0.1424 0.6958 0.1723 0.118(5) Uiso 1 1 calc R
C232 C 0.0268(12) 0.5767(7) 0.1613(4) 0.075(3) Uani 1 1 d .
H232 H 0.0811 0.5373 0.1326 0.118(5) Uiso 1 1 calc R
C233 C -0.1049(11) 0.5600(6) 0.1915(4) 0.073(3) Uani 1 1 d .
H233 H -0.1522 0.5059 0.1859 0.118(5) Uiso 1 1 calc R
C234 C -0.1561(12) 0.6348(8) 0.2313(5) 0.086(3) Uani 1 1 d .
H234 H -0.2406 0.6408 0.2565 0.118(5) Uiso 1 1 calc R
C235 C -0.0484(14) 0.7000(6) 0.2241(5) 0.084(3) Uani 1 1 d .
H235 H -0.0521 0.7578 0.2445 0.118(5) Uiso 1 1 calc R
C271 C 0.3336(11) 0.6328(5) 0.2805(4) 0.058(2) Uani 1 1 d .
O271 O 0.4713(7) 0.6485(4) 0.2853(3) 0.090(2) Uani 1 1 d .
C251 C 0.1552(9) 0.3982(4) 0.1936(4) 0.0435(19) Uani 1 1 d .
C252 C 0.0115(10) 0.3587(5) 0.1613(4) 0.053(2) Uani 1 1 d .
C253 C -0.0126(11) 0.3322(5) 0.0925(4) 0.068(2) Uani 1 1 d .
H253 H -0.1103 0.3061 0.0708 0.118(5) Uiso 1 1 calc R
C254 C 0.1088(12) 0.3446(5) 0.0567(4) 0.064(2) Uani 1 1 d .
C255 C 0.2532(11) 0.3796(5) 0.0889(4) 0.059(2) Uani 1 1 d .
H255 H 0.3350 0.3856 0.0642 0.118(5) Uiso 1 1 calc R
C256 C 0.2841(9) 0.4075(4) 0.1590(4) 0.0465(19) Uani 1 1 d .
C257 C 0.4445(9) 0.4422(6) 0.1920(4) 0.067(2) Uani 1 1 d .
H574 H 0.4440 0.4566 0.2389 0.118(5) Uiso 1 1 calc R
H575 H 0.4750 0.4922 0.1803 0.118(5) Uiso 1 1 calc R
H576 H 0.5185 0.4004 0.1782 0.118(5) Uiso 1 1 calc R
C258 C 0.0826(12) 0.3187(6) -0.0186(4) 0.094(3) Uani 1 1 d .
H584 H -0.0244 0.2946 -0.0335 0.118(5) Uiso 1 1 calc R
H585 H 0.1547 0.2774 -0.0364 0.118(5) Uiso 1 1 calc R
H586 H 0.1010 0.3678 -0.0332 0.118(5) Uiso 1 1 calc R
C259 C -0.1224(10) 0.3399(6) 0.1994(5) 0.083(3) Uani 1 1 d .
H594 H -0.2131 0.3124 0.1688 0.118(5) Uiso 1 1 calc R
H595 H -0.1502 0.3921 0.2284 0.118(5) Uiso 1 1 calc R
H596 H -0.0879 0.3033 0.2247 0.118(5) Uiso 1 1 calc R
C91 C -0.022(3) 0.0317(16) 0.0323(10) 0.084(6) Uiso 0.50 1 d P
C92 C 0.105(4) 0.063(2) 0.0118(17) 0.084(10) Uiso 0.50 1 d P
C93 C 0.169(3) -0.0076(16) -0.0504(12) 0.090(6) Uiso 0.50 1 d P
C94 C 0.051(4) -0.1093(18) -0.0864(15) 0.108(10) Uiso 0.50 1 d P
C95 C -0.058(4) -0.1019(19) -0.0510(17) 0.131(10) Uiso 0.50 1 d P
C96 C -0.112(3) -0.0366(19) 0.0079(14) 0.075(9) Uiso 0.50 1 d P
C97 C -0.097(3) 0.0755(18) 0.0813(12) 0.081(7) Uiso 0.50 1 d P
C81 C 0.539(4) 0.4612(16) -0.0254(14) 0.105(7) Uiso 0.50 1 d P
C82 C 0.618(3) 0.500(2) 0.0334(14) 0.077(8) Uiso 0.50 1 d P
C83 C 0.533(5) 0.587(2) 0.0707(15) 0.126(10) Uiso 0.50 1 d P
C84 C 0.365(3) 0.599(2) 0.0426(17) 0.107(9) Uiso 0.50 1 d P
C85 C 0.321(3) 0.548(2) -0.0121(16) 0.120(9) Uiso 0.50 1 d P
C86 C 0.403(3) 0.465(2) -0.0533(13) 0.081(8) Uiso 0.50 1 d P
C87 C 0.577(5) 0.377(2) -0.0780(17) 0.141(12) Uiso 0.50 1 d P
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'
Mo Mo -1.6832 0.6857 '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
C161 Mo1 C171 78.9(3) . .
C161 Mo1 C11 104.6(3) . .
C171 Mo1 C11 83.5(3) . .
C161 Mo1 C111 107.7(3) . .
C171 Mo1 C111 95.8(4) . .
C11 Mo1 C111 146.9(3) . .
C161 Mo1 C115 92.9(3) . .
C171 Mo1 C115 124.0(4) . .
C11 Mo1 C115 150.3(3) . .
C111 Mo1 C115 34.2(3) . .
C161 Mo1 C112 142.9(3) . .
C171 Mo1 C112 98.5(4) . .
C11 Mo1 C112 111.9(3) . .
C111 Mo1 C112 35.3(3) . .
C115 Mo1 C112 57.6(3) . .
C161 Mo1 C114 112.7(3) . .
C171 Mo1 C114 152.3(4) . .
C11 Mo1 C114 115.4(3) . .
C111 Mo1 C114 57.1(3) . .
C115 Mo1 C114 34.8(3) . .
C112 Mo1 C114 56.7(3) . .
C161 Mo1 C113 146.3(3) . .
C171 Mo1 C113 128.9(4) . .
C11 Mo1 C113 98.0(3) . .
C111 Mo1 C113 57.0(3) . .
C115 Mo1 C113 57.0(3) . .
C112 Mo1 C113 33.7(3) . .
C114 Mo1 C113 33.8(3) . .
C161 Mo1 H1 60(2) . .
C171 Mo1 H1 115(2) . .
C11 Mo1 H1 65(2) . .
C111 Mo1 H1 141(2) . .
C115 Mo1 H1 106(2) . .
C112 Mo1 H1 144(2) . .
C114 Mo1 H1 92(2) . .
C113 Mo1 H1 111(2) . .
O161 C161 Mo1 177.7(7) . .
O171 C171 Mo1 176.2(9) . .
C115 C111 C112 108.3(9) . .
C115 C111 Mo1 73.6(5) . .
C112 C111 Mo1 73.4(5) . .
C115 C111 H111 125.9 . .
C112 C111 H111 125.9 . .
Mo1 C111 H111 119.0 . .
C113 C112 C111 107.6(9) . .
C113 C112 Mo1 75.0(5) . .
C111 C112 Mo1 71.3(4) . .
C113 C112 H112 126.2 . .
C111 C112 H112 126.2 . .
Mo1 C112 H112 119.3 . .
C112 C113 C114 108.3(8) . .
C112 C113 Mo1 71.3(5) . .
C114 C113 Mo1 71.8(5) . .
C112 C113 H113 125.9 . .
C114 C113 H113 125.9 . .
Mo1 C113 H113 122.8 . .
C113 C114 C115 108.3(9) . .
C113 C114 Mo1 74.4(5) . .
C115 C114 Mo1 71.7(5) . .
C113 C114 H114 125.9 . .
C115 C114 H114 125.9 . .
Mo1 C114 H114 119.8 . .
C111 C115 C114 107.5(9) . .
C111 C115 Mo1 72.2(5) . .
C114 C115 Mo1 73.5(5) . .
C111 C115 H115 126.2 . .
C114 C115 H115 126.2 . .
Mo1 C115 H115 119.9 . .
N12 C11 N15 102.4(5) . .
N12 C11 Mo1 129.0(5) . .
N15 C11 Mo1 128.7(5) . .
C11 N12 C13 111.9(6) . .
C11 N12 C121 127.0(6) . .
C13 N12 C121 121.1(6) . .
C14 C13 N12 107.9(7) . .
C14 C13 H13 126.1 . .
N12 C13 H13 126.1 . .
C13 C14 N15 106.7(7) . .
C13 C14 H14 126.7 . .
N15 C14 H14 126.7 . .
C14 N15 C11 111.2(6) . .
C14 N15 C151 120.3(6) . .
C11 N15 C151 128.5(6) . .
C156 C151 C152 122.4(7) . .
C156 C151 N15 118.0(7) . .
C152 C151 N15 119.5(7) . .
C151 C152 C153 117.6(8) . .
C151 C152 C157 121.9(7) . .
C153 C152 C157 120.4(8) . .
C154 C153 C152 123.1(8) . .
C154 C153 H153 118.5 . .
C152 C153 H153 118.5 . .
C153 C154 C155 116.9(8) . .
C153 C154 C158 122.4(9) . .
C155 C154 C158 120.6(9) . .
C154 C155 C156 123.4(8) . .
C154 C155 H155 118.3 . .
C156 C155 H155 118.3 . .
C151 C156 C155 116.5(8) . .
C151 C156 C159 121.4(8) . .
C155 C156 C159 122.1(8) . .
C152 C157 H571 109.5 . .
C152 C157 H572 109.5 . .
H571 C157 H572 109.5 . .
C152 C157 H573 109.5 . .
H571 C157 H573 109.5 . .
H572 C157 H573 109.5 . .
C154 C158 H581 109.5 . .
C154 C158 H582 109.5 . .
H581 C158 H582 109.5 . .
C154 C158 H583 109.5 . .
H581 C158 H583 109.5 . .
H582 C158 H583 109.5 . .
C156 C159 H591 109.5 . .
C156 C159 H592 109.5 . .
H591 C159 H592 109.5 . .
C156 C159 H593 109.5 . .
H591 C159 H593 109.5 . .
H592 C159 H593 109.5 . .
C126 C121 C122 120.9(7) . .
C126 C121 N12 118.2(6) . .
C122 C121 N12 120.5(7) . .
C123 C122 C121 118.4(7) . .
C123 C122 C127 120.4(7) . .
C121 C122 C127 121.2(7) . .
C124 C123 C122 122.1(7) . .
C124 C123 H123 118.9 . .
C122 C123 H123 118.9 . .
C123 C124 C125 118.7(7) . .
C123 C124 C128 120.4(8) . .
C125 C124 C128 120.9(8) . .
C124 C125 C126 121.0(8) . .
C124 C125 H125 119.5 . .
C126 C125 H125 119.5 . .
C121 C126 C125 118.7(7) . .
C121 C126 C129 122.0(7) . .
C125 C126 C129 119.3(8) . .
C122 C127 H271 109.5 . .
C122 C127 H272 109.5 . .
H271 C127 H272 109.5 . .
C122 C127 H273 109.5 . .
H271 C127 H273 109.5 . .
H272 C127 H273 109.5 . .
C124 C128 H281 109.5 . .
C124 C128 H282 109.5 . .
H281 C128 H282 109.5 . .
C124 C128 H283 109.5 . .
H281 C128 H283 109.5 . .
H282 C128 H283 109.5 . .
C126 C129 H291 109.5 . .
C126 C129 H292 109.5 . .
H291 C129 H292 109.5 . .
C126 C129 H293 109.5 . .
H291 C129 H293 109.5 . .
H292 C129 H293 109.5 . .
C211 Mo2 C271 79.6(4) . .
C211 Mo2 C21 105.1(3) . .
C271 Mo2 C21 82.6(3) . .
C211 Mo2 C231 112.4(3) . .
C271 Mo2 C231 95.6(4) . .
C21 Mo2 C231 141.5(3) . .
C211 Mo2 C235 92.7(3) . .
C271 Mo2 C235 120.5(4) . .
C21 Mo2 C235 153.5(4) . .
C231 Mo2 C235 34.2(3) . .
C211 Mo2 C232 147.5(3) . .
C271 Mo2 C232 103.0(4) . .
C21 Mo2 C232 107.3(3) . .
C231 Mo2 C232 35.4(3) . .
C235 Mo2 C232 57.7(3) . .
C211 Mo2 C233 140.2(4) . .
C271 Mo2 C233 136.0(4) . .
C21 Mo2 C233 98.0(3) . .
C231 Mo2 C233 57.4(3) . .
C235 Mo2 C233 56.8(3) . .
C232 Mo2 C233 34.6(3) . .
C211 Mo2 C234 106.1(4) . .
C271 Mo2 C234 153.9(4) . .
C21 Mo2 C234 119.0(4) . .
C231 Mo2 C234 58.5(4) . .
C235 Mo2 C234 35.4(3) . .
C232 Mo2 C234 58.5(3) . .
C233 Mo2 C234 34.2(3) . .
C211 Mo2 H2 54(2) . .
C271 Mo2 H2 116(2) . .
C21 Mo2 H2 72(2) . .
C231 Mo2 H2 139(2) . .
C235 Mo2 H2 105(2) . .
C232 Mo2 H2 141(2) . .
C233 Mo2 H2 106(2) . .
C234 Mo2 H2 87(2) . .
O211 C211 Mo2 177.2(7) . .
N22 C21 N25 101.4(5) . .
N22 C21 Mo2 129.4(5) . .
N25 C21 Mo2 129.1(5) . .
C21 N22 C23 112.7(6) . .
C21 N22 C221 125.7(5) . .
C23 N22 C221 121.4(6) . .
C24 C23 N22 107.4(7) . .
C24 C23 H23 126.3 . .
N22 C23 H23 126.3 . .
C23 C24 N25 107.1(7) . .
C23 C24 H24 126.5 . .
N25 C24 H24 126.5 . .
C24 N25 C21 111.4(6) . .
C24 N25 C251 122.8(6) . .
C21 N25 C251 125.5(6) . .
C222 C221 C226 122.6(7) . .
C222 C221 N22 119.5(7) . .
C226 C221 N22 117.9(7) . .
C221 C222 C223 118.3(7) . .
C221 C222 C227 122.1(7) . .
C223 C222 C227 119.6(8) . .
C224 C223 C222 120.8(8) . .
C224 C223 H223 119.6 . .
C222 C223 H223 119.6 . .
C223 C224 C225 119.6(7) . .
C223 C224 C228 121.0(8) . .
C225 C224 C228 119.3(8) . .
C224 C225 C226 121.1(7) . .
C224 C225 H225 119.4 . .
C226 C225 H225 119.4 . .
C221 C226 C225 117.5(7) . .
C221 C226 C229 123.0(7) . .
C225 C226 C229 119.5(7) . .
C222 C227 H274 109.5 . .
C222 C227 H275 109.5 . .
H274 C227 H275 109.5 . .
C222 C227 H276 109.5 . .
H274 C227 H276 109.5 . .
H275 C227 H276 109.5 . .
C224 C228 H284 109.5 . .
C224 C228 H285 109.5 . .
H284 C228 H285 109.5 . .
C224 C228 H286 109.5 . .
H284 C228 H286 109.5 . .
H285 C228 H286 109.5 . .
C226 C229 H294 109.5 . .
C226 C229 H295 109.5 . .
H294 C229 H295 109.5 . .
C226 C229 H296 109.5 . .
H294 C229 H296 109.5 . .
H295 C229 H296 109.5 . .
C235 C231 C232 108.8(9) . .
C235 C231 Mo2 73.8(5) . .
C232 C231 Mo2 74.2(5) . .
C235 C231 H231 125.6 . .
C232 C231 H231 125.6 . .
Mo2 C231 H231 118.3 . .
C233 C232 C231 105.6(9) . .
C233 C232 Mo2 73.2(5) . .
C231 C232 Mo2 70.5(5) . .
C233 C232 H232 127.2 . .
C231 C232 H232 127.2 . .
Mo2 C232 H232 121.0 . .
C234 C233 C232 111.4(10) . .
C234 C233 Mo2 73.9(5) . .
C232 C233 Mo2 72.2(5) . .
C234 C233 H233 124.3 . .
C232 C233 H233 124.3 . .
Mo2 C233 H233 121.2 . .
C233 C234 C235 103.8(9) . .
C233 C234 Mo2 71.9(5) . .
C235 C234 Mo2 69.9(5) . .
C233 C234 H234 128.1 . .
C235 C234 H234 128.1 . .
Mo2 C234 H234 122.1 . .
C231 C235 C234 110.4(9) . .
C231 C235 Mo2 72.0(5) . .
C234 C235 Mo2 74.8(5) . .
C231 C235 H235 124.8 . .
C234 C235 H235 124.8 . .
Mo2 C235 H235 120.0 . .
O271 C271 Mo2 173.7(8) . .
C252 C251 C256 121.5(7) . .
C252 C251 N25 119.4(7) . .
C256 C251 N25 119.0(7) . .
C251 C252 C253 120.1(7) . .
C251 C252 C259 121.2(7) . .
C253 C252 C259 118.6(8) . .
C254 C253 C252 120.0(8) . .
C254 C253 H253 120.0 . .
C252 C253 H253 120.0 . .
C255 C254 C253 119.5(8) . .
C255 C254 C258 119.8(8) . .
C253 C254 C258 120.6(9) . .
C254 C255 C256 122.6(8) . .
C254 C255 H255 118.7 . .
C256 C255 H255 118.7 . .
C251 C256 C255 116.0(7) . .
C251 C256 C257 123.2(7) . .
C255 C256 C257 120.8(7) . .
C256 C257 H574 109.5 . .
C256 C257 H575 109.5 . .
H574 C257 H575 109.5 . .
C256 C257 H576 109.5 . .
H574 C257 H576 109.5 . .
H575 C257 H576 109.5 . .
C254 C258 H584 109.5 . .
C254 C258 H585 109.5 . .
H584 C258 H585 109.5 . .
C254 C258 H586 109.5 . .
H584 C258 H586 109.5 . .
H585 C258 H586 109.5 . .
C252 C259 H594 109.5 . .
C252 C259 H595 109.5 . .
H594 C259 H595 109.5 . .
C252 C259 H596 109.5 . .
H594 C259 H596 109.5 . .
H595 C259 H596 109.5 . .
C95 C91 C96 173(3) 2 .
C95 C91 C97 78(3) 2 .
C96 C91 C97 103(3) . .
C95 C91 C92 46.5(18) 2 .
C96 C91 C92 132(3) . .
C97 C91 C92 124(3) . .
C95 C91 C93 130(3) 2 2
C96 C91 C93 50.1(17) . 2
C97 C91 C93 52.6(15) . 2
C92 C91 C93 171(2) . 2
C95 C91 C96 67(2) 2 2
C96 C91 C96 112(2) . 2
C97 C91 C96 144(3) . 2
C92 C91 C96 20.2(17) . 2
C93 C91 C96 161(3) 2 2
C95 C91 C94 52(2) 2 2
C96 C91 C94 128(3) . 2
C97 C91 C94 25.3(16) . 2
C92 C91 C94 99(3) . 2
C93 C91 C94 77.5(19) 2 2
C96 C91 C94 119(3) 2 2
C95 C91 C91 116(3) 2 2
C96 C91 C91 63(2) . 2
C97 C91 C91 165(3) . 2
C92 C91 C91 69(2) . 2
C93 C91 C91 113(3) 2 2
C96 C91 C91 49.3(15) 2 2
C94 C91 C91 166(3) 2 2
C95 C91 C92 164(3) 2 2
C96 C91 C92 14.1(19) . 2
C97 C91 C92 117(3) . 2
C92 C91 C92 119(2) . 2
C93 C91 C92 64(2) 2 2
C96 C91 C92 98.4(16) 2 2
C94 C91 C92 142(3) 2 2
C91 C91 C92 49.1(15) 2 2
C96 C92 C95 160(8) 2 2
C96 C92 C91 98(6) 2 .
C95 C92 C91 62(3) 2 .
C96 C92 C93 14(5) 2 .
C95 C92 C93 174(3) 2 .
C91 C92 C93 112(3) . .
C96 C92 C91 37(5) 2 2
C95 C92 C91 123(3) 2 2
C91 C92 C91 61(2) . 2
C93 C92 C91 50.9(14) . 2
C96 C93 C97 118(3) 2 2
C96 C93 C91 58.4(18) 2 2
C97 C93 C91 59.8(17) 2 2
C96 C93 C92 6(2) 2 .
C97 C93 C92 125(2) 2 .
C91 C93 C92 64.8(17) 2 .
C96 C93 C94 112(2) 2 .
C97 C93 C94 7.6(19) 2 .
C91 C93 C94 53.2(16) 2 .
C92 C93 C94 118(2) . .
C97 C94 C95 115(5) 2 .
C97 C94 C91 62(4) 2 2
C95 C94 C91 53.1(19) . 2
C97 C94 C93 15(4) 2 .
C95 C94 C93 102(2) . .
C91 C94 C93 49.2(15) 2 .
C92 C95 C94 146(4) 2 .
C92 C95 C91 71(3) 2 2
C94 C95 C91 75(3) . 2
C92 C95 C96 7(3) 2 .
C94 C95 C96 139(3) . .
C91 C95 C96 65(2) 2 .
C92 C95 C97 125(3) 2 2
C94 C95 C97 21.1(18) . 2
C91 C95 C97 53.4(18) 2 2
C96 C95 C97 118(2) . 2
C92 C96 C93 159(7) 2 2
C92 C96 C91 129(6) 2 .
C93 C96 C91 71(2) 2 .
C92 C96 C91 62(5) 2 2
C93 C96 C91 138(3) 2 2
C91 C96 C91 68(2) . 2
C92 C96 C95 13(5) 2 .
C93 C96 C95 172(3) 2 .
C91 C96 C95 116(3) . .
C91 C96 C95 48.7(14) 2 .
C92 C96 C97 169(7) 2 .
C93 C96 C97 32.0(16) 2 .
C91 C96 C97 39.6(15) . .
C91 C96 C97 107(2) 2 .
C95 C96 C97 155(2) . .
C94 C97 C93 158(5) 2 2
C94 C97 C91 93(5) 2 .
C93 C97 C91 68(2) 2 .
C94 C97 C95 44(4) 2 2
C93 C97 C95 116(2) 2 2
C91 C97 C95 49.0(18) . 2
C94 C97 C96 130(5) 2 .
C93 C97 C96 29.9(14) 2 .
C91 C97 C96 37.7(15) . .
C95 C97 C96 86.5(19) 2 .
C83 C81 C86 51(2) 2_665 .
C83 C81 C84 77(3) 2_665 2_665
C86 C81 C84 128(3) . 2_665
C83 C81 C82 165(3) 2_665 .
C86 C81 C82 135(3) . .
C84 C81 C82 96(3) 2_665 .
C83 C81 C85 130(3) 2_665 2_665
C86 C81 C85 172(3) . 2_665
C84 C81 C85 54(2) 2_665 2_665
C82 C81 C85 42.6(17) . 2_665
C83 C81 C82 75(3) 2_665 2_665
C86 C81 C82 24.6(16) . 2_665
C84 C81 C82 152(3) 2_665 2_665
C82 C81 C82 110(2) . 2_665
C85 C81 C82 153(3) 2_665 2_665
C83 C81 C87 46(2) 2_665 .
C86 C81 C87 96(3) . .
C84 C81 C87 31.9(18) 2_665 .
C82 C81 C87 128(3) . .
C85 C81 C87 86(3) 2_665 .
C82 C81 C87 121(3) 2_665 .
C83 C81 C81 123(4) 2_665 2_665
C86 C81 C81 74(3) . 2_665
C84 C81 C81 156(4) 2_665 2_665
C82 C81 C81 61(2) . 2_665
C85 C81 C81 103(3) 2_665 2_665
C82 C81 C81 49.5(17) 2_665 2_665
C87 C81 C81 168(4) . 2_665
C83 C81 C86 163(3) 2_665 2_665
C86 C81 C86 117(2) . 2_665
C84 C81 C86 114(3) 2_665 2_665
C82 C81 C86 17.8(16) . 2_665
C85 C81 C86 60(2) 2_665 2_665
C82 C81 C86 92.8(16) 2_665 2_665
C87 C81 C86 146(3) . 2_665
C81 C81 C86 43.3(15) 2_665 2_665
C86 C82 C85 163(6) 2_665 2_665
C86 C82 C81 123(5) 2_665 .
C85 C82 C81 73(3) 2_665 .
C86 C82 C81 55(3) 2_665 2_665
C85 C82 C81 142(4) 2_665 2_665
C81 C82 C81 70(2) . 2_665
C86 C82 C83 13(3) 2_665 .
C85 C82 C83 174(3) 2_665 .
C81 C82 C83 111(2) . .
C81 C82 C83 42.3(14) 2_665 .
C86 C82 C84 165(5) 2_665 2_665
C85 C82 C84 32(2) 2_665 2_665
C81 C82 C84 41.4(16) . 2_665
C81 C82 C84 111(2) 2_665 2_665
C83 C82 C84 152(2) . 2_665
C86 C83 C87 156(4) 2_665 2_665
C86 C83 C81 70(3) 2_665 2_665
C87 C83 C81 87(3) 2_665 2_665
C86 C83 C84 126(3) 2_665 .
C87 C83 C84 32(2) 2_665 .
C81 C83 C84 56(2) 2_665 .
C86 C83 C82 8(2) 2_665 .
C87 C83 C82 149(4) 2_665 .
C81 C83 C82 63(3) 2_665 .
C84 C83 C82 119(3) . .
C87 C84 C85 159(5) 2_665 .
C87 C84 C81 92(4) 2_665 2_665
C85 C84 C81 67(2) . 2_665
C87 C84 C83 46(3) 2_665 .
C85 C84 C83 113(3) . .
C81 C84 C83 47(2) 2_665 .
C87 C84 C82 134(4) 2_665 2_665
C85 C84 C82 25.1(16) . 2_665
C81 C84 C82 42.1(18) 2_665 2_665
C83 C84 C82 88(2) . 2_665
C82 C85 C84 123(4) 2_665 .
C82 C85 C81 64(2) 2_665 2_665
C84 C85 C81 59.0(19) . 2_665
C82 C85 C86 7(2) 2_665 .
C84 C85 C86 130(3) . .
C81 C85 C86 71(2) 2_665 .
C82 C85 C87 115(3) 2_665 2_665
C84 C85 C87 8(2) . 2_665
C81 C85 C87 50.6(18) 2_665 2_665
C86 C85 C87 121(2) . 2_665
C82 C86 C83 159(6) 2_665 2_665
C82 C86 C81 101(4) 2_665 .
C83 C86 C81 59(2) 2_665 .
C82 C86 C85 10(4) 2_665 .
C83 C86 C85 169(3) 2_665 .
C81 C86 C85 111(3) . .
C82 C86 C81 39(3) 2_665 2_665
C83 C86 C81 121(3) 2_665 2_665
C81 C86 C81 63(2) . 2_665
C85 C86 C81 48.8(15) . 2_665
C84 C87 C83 102(4) 2_665 2_665
C84 C87 C81 56(3) 2_665 .
C83 C87 C81 47(2) 2_665 .
C84 C87 C85 13(3) 2_665 2_665
C83 C87 C85 89(3) 2_665 2_665
C81 C87 C85 43.6(17) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C161 1.937(8) .
Mo1 C171 1.937(9) .
Mo1 C11 2.187(7) .
Mo1 C111 2.321(8) .
Mo1 C115 2.339(8) .
Mo1 C112 2.348(7) .
Mo1 C114 2.362(8) .
Mo1 C113 2.396(8) .
Mo1 H1 1.77(7) .
C161 O161 1.152(8) .
C171 O171 1.168(9) .
C111 C115 1.368(12) .
C111 C112 1.416(11) .
C111 H111 0.9300 .
C112 C113 1.375(12) .
C112 H112 0.9300 .
C113 C114 1.383(12) .
C113 H113 0.9300 .
C114 C115 1.407(12) .
C114 H114 0.9300 .
C115 H115 0.9300 .
C11 N12 1.363(8) .
C11 N15 1.391(8) .
N12 C13 1.375(9) .
N12 C121 1.441(8) .
C13 C14 1.327(10) .
C13 H13 0.9300 .
C14 N15 1.385(8) .
C14 H14 0.9300 .
N15 C151 1.442(8) .
C151 C156 1.378(10) .
C151 C152 1.382(10) .
C152 C153 1.384(10) .
C152 C157 1.510(10) .
C153 C154 1.359(11) .
C153 H153 0.9300 .
C154 C155 1.382(12) .
C154 C158 1.518(11) .
C155 C156 1.392(11) .
C155 H155 0.9300 .
C156 C159 1.514(11) .
C157 H571 0.9600 .
C157 H572 0.9600 .
C157 H573 0.9600 .
C158 H581 0.9600 .
C158 H582 0.9600 .
C158 H583 0.9600 .
C159 H591 0.9600 .
C159 H592 0.9600 .
C159 H593 0.9600 .
C121 C126 1.385(10) .
C121 C122 1.393(10) .
C122 C123 1.381(10) .
C122 C127 1.505(9) .
C123 C124 1.375(10) .
C123 H123 0.9300 .
C124 C125 1.382(11) .
C124 C128 1.534(10) .
C125 C126 1.398(10) .
C125 H125 0.9300 .
C126 C129 1.521(10) .
C127 H271 0.9600 .
C127 H272 0.9600 .
C127 H273 0.9600 .
C128 H281 0.9600 .
C128 H282 0.9600 .
C128 H283 0.9600 .
C129 H291 0.9600 .
C129 H292 0.9600 .
C129 H293 0.9600 .
Mo2 C211 1.911(8) .
Mo2 C271 1.930(9) .
Mo2 C21 2.161(6) .
Mo2 C231 2.297(8) .
Mo2 C235 2.319(8) .
Mo2 C232 2.345(8) .
Mo2 C233 2.358(8) .
Mo2 C234 2.384(9) .
Mo2 H2 1.62(6) .
C211 O211 1.172(8) .
C21 N22 1.361(8) .
C21 N25 1.406(8) .
N22 C23 1.380(8) .
N22 C221 1.451(8) .
C23 C24 1.324(10) .
C23 H23 0.9300 .
C24 N25 1.380(8) .
C24 H24 0.9300 .
N25 C251 1.424(9) .
C221 C222 1.375(10) .
C221 C226 1.380(9) .
C222 C223 1.412(10) .
C222 C227 1.509(10) .
C223 C224 1.360(10) .
C223 H223 0.9300 .
C224 C225 1.391(11) .
C224 C228 1.530(10) .
C225 C226 1.406(10) .
C225 H225 0.9300 .
C226 C229 1.513(10) .
C227 H274 0.9600 .
C227 H275 0.9600 .
C227 H276 0.9600 .
C228 H284 0.9600 .
C228 H285 0.9600 .
C228 H286 0.9600 .
C229 H294 0.9600 .
C229 H295 0.9600 .
C229 H296 0.9600 .
C231 C235 1.356(12) .
C231 C232 1.411(12) .
C231 H231 0.9300 .
C232 C233 1.399(12) .
C232 H232 0.9300 .
C233 C234 1.396(12) .
C233 H233 0.9300 .
C234 C235 1.430(14) .
C234 H234 0.9300 .
C235 H235 0.9300 .
C271 O271 1.175(9) .
C251 C252 1.375(10) .
C251 C256 1.405(9) .
C252 C253 1.397(11) .
C252 C259 1.530(10) .
C253 C254 1.384(11) .
C253 H253 0.9300 .
C254 C255 1.361(11) .
C254 C258 1.528(10) .
C255 C256 1.427(10) .
C255 H255 0.9300 .
C256 C257 1.479(10) .
C257 H574 0.9600 .
C257 H575 0.9600 .
C257 H576 0.9600 .
C258 H584 0.9600 .
C258 H585 0.9600 .
C258 H586 0.9600 .
C259 H594 0.9600 .
C259 H595 0.9600 .
C259 H596 0.9600 .
C91 C95 1.25(3) 2
C91 C96 1.28(3) .
C91 C97 1.33(3) .
C91 C92 1.34(3) .
C91 C93 1.42(3) 2
C91 C96 1.50(3) 2
C91 C94 1.50(4) 2
C91 C91 1.56(4) 2
C91 C92 1.66(4) 2
C92 C96 0.52(4) 2
C92 C95 1.03(3) 2
C92 C93 1.65(4) .
C92 C91 1.66(4) 2
C93 C96 1.15(3) 2
C93 C97 1.22(3) 2
C93 C91 1.42(3) 2
C93 C94 1.83(3) .
C94 C97 0.64(4) 2
C94 C95 1.24(4) .
C94 C91 1.50(4) 2
C95 C92 1.03(3) 2
C95 C91 1.25(3) 2
C95 C96 1.53(4) .
C95 C97 1.62(4) 2
C96 C92 0.52(4) 2
C96 C93 1.15(3) 2
C96 C91 1.50(3) 2
C96 C97 2.04(4) .
C97 C94 0.64(4) 2
C97 C93 1.22(3) 2
C97 C95 1.62(4) 2
C81 C83 1.15(4) 2_665
C81 C86 1.26(3) .
C81 C84 1.31(3) 2_665
C81 C82 1.33(3) .
C81 C85 1.41(4) 2_665
C81 C82 1.52(4) 2_665
C81 C87 1.58(4) .
C81 C81 1.64(5) 2_665
C81 C86 1.77(4) 2_665
C82 C86 0.65(3) 2_665
C82 C85 1.00(3) 2_665
C82 C81 1.52(4) 2_665
C82 C83 1.66(4) .
C82 C84 1.97(4) 2_665
C83 C86 1.04(3) 2_665
C83 C87 1.13(4) 2_665
C83 C81 1.15(4) 2_665
C83 C84 1.54(4) .
C84 C87 0.83(4) 2_665
C84 C85 1.24(3) .
C84 C81 1.31(3) 2_665
C84 C82 1.97(4) 2_665
C85 C82 1.00(3) 2_665
C85 C81 1.41(4) 2_665
C85 C86 1.63(4) .
C85 C87 2.04(4) 2_665
C86 C82 0.65(3) 2_665
C86 C83 1.04(3) 2_665
C86 C81 1.77(4) 2_665
C87 C84 0.83(4) 2_665
C87 C83 1.13(4) 2_665
C87 C85 2.04(4) 2_665
