#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:07:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178681 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/92/4079213.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_4079213
loop_
_publ_author_name
'Roberts, Hannah N.'
'Brown, Neil J.'
'Edge, Ruth'
'Fitzgerald, Emma C.'
'Ta, Yien T.'
'Collison, David'
'Low, Paul J.'
'Whiteley, Mark W.'
_publ_contact_author
; 
    Hannah Roberts
;
_publ_section_title
;
 Synthesis, Redox Chemistry, and Electronic Structure of the Butadiynyl
 and Hexatriynyl Complexes [Mo{(C≡C)nC≡CR}(L2)(η-C7H7)]z+(n= 1,
 2;z= 0, 1; R = SiMe3, H; L2= 2,2′-bipyridine, Ph2PCH2CH2PPh2)
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6322
_journal_paper_doi               10.1021/om3005756
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H15 Mo N2 Si'
_chemical_formula_sum            'C26 H15 Mo N2 Si'
_chemical_formula_weight         479.43
_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                109.940(5)
_cell_angle_beta                 96.832(5)
_cell_angle_gamma                94.964(5)
_cell_formula_units_Z            2
_cell_length_a                   8.492(5)
_cell_length_b                   10.802(5)
_cell_length_c                   14.077(5)
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.4947
_cell_measurement_theta_min      2.6691
_cell_volume                     1194.0(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6816
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2573
_reflns_number_total             4147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005756_si_002.cif
_cod_data_source_block           Complex_5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079213
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
C1 C 0.709(2) 0.188(3) -0.0332(12) 0.034(3) Uani 0.743(4) 1 d PDU A 1
C2 C 0.782(3) 0.217(2) 0.0529(13) 0.033(3) Uani 0.743(4) 1 d PDU A 1
C3 C 0.868(3) 0.2464(14) 0.1500(10) 0.032(2) Uani 0.743(4) 1 d PDU A 1
C4 C 0.948(2) 0.2676(11) 0.2313(9) 0.038(2) Uani 0.743(4) 1 d PDU A 1
C5 C 1.0369(13) 0.2968(8) 0.3255(7) 0.046(2) Uani 0.743(4) 1 d PDU A 1
C6 C 1.1145(11) 0.3275(8) 0.4090(7) 0.054(2) Uani 0.743(4) 1 d PDU A 1
C7 C 1.3064(11) 0.5609(9) 0.5805(7) 0.075(3) Uani 0.743(4) 1 d PDU A 1
C8 C 1.387(2) 0.273(3) 0.5372(18) 0.116(6) Uani 0.743(4) 1 d PDU A 1
C9 C 1.073(3) 0.3556(15) 0.6263(10) 0.102(4) Uani 0.743(4) 1 d PDU A 1
Si1 Si 1.2261(4) 0.3819(3) 0.5411(2) 0.0735(11) Uani 0.743(4) 1 d PU A 1
C1A C 0.686(7) 0.174(8) -0.027(4) 0.029(4) Uani 0.257(4) 1 d PDU A 2
C2A C 0.769(9) 0.201(7) 0.056(4) 0.031(4) Uani 0.257(4) 1 d PDU A 2
C3A C 0.870(9) 0.222(5) 0.147(3) 0.035(3) Uani 0.257(4) 1 d PDU A 2
C4A C 0.940(7) 0.238(4) 0.229(3) 0.039(3) Uani 0.257(4) 1 d PDU A 2
C5A C 1.011(4) 0.252(3) 0.325(2) 0.047(3) Uani 0.257(4) 1 d PDU A 2
C6A C 1.058(3) 0.263(2) 0.4124(19) 0.053(3) Uani 0.257(4) 1 d PDU A 2
C7A C 1.362(5) 0.287(7) 0.558(5) 0.082(7) Uani 0.257(4) 1 d PDU A 2
C8A C 1.062(4) 0.085(2) 0.535(2) 0.092(9) Uani 0.257(4) 1 d PDU . 2
C9A C 1.054(8) 0.391(5) 0.643(3) 0.106(9) Uani 0.257(4) 1 d PDU A 2
Si1A Si 1.1376(11) 0.2536(8) 0.5372(6) 0.076(3) Uani 0.257(4) 1 d PU A 2
C10 C 0.5009(10) -0.1009(5) -0.2134(6) 0.066(2) Uani 1 1 d . A .
H10 H 0.4474 -0.1474 -0.1785 0.079 Uiso 1 1 calc R . .
C11 C 0.6673(10) -0.0802(6) -0.1918(5) 0.0625(19) Uani 1 1 d . A .
H11 H 0.7128 -0.1155 -0.1441 0.075 Uiso 1 1 calc R . .
C12 C 0.7745(8) -0.0147(6) -0.2308(6) 0.065(2) Uani 1 1 d . A .
H12 H 0.8831 -0.0138 -0.2072 0.078 Uiso 1 1 calc R . .
C13 C 0.7460(11) 0.0491(6) -0.2988(6) 0.075(2) Uani 1 1 d . A .
H13 H 0.8362 0.0937 -0.3119 0.090 Uiso 1 1 calc R . .
C14 C 0.5968(13) 0.0555(7) -0.3516(5) 0.074(2) Uani 1 1 d . A .
H14 H 0.6016 0.1021 -0.3969 0.089 Uiso 1 1 calc R . .
C15 C 0.4476(11) 0.0047(7) -0.3470(5) 0.069(2) Uani 1 1 d . A .
H15 H 0.3645 0.0143 -0.3933 0.083 Uiso 1 1 calc R . .
C16 C 0.4026(8) -0.0587(6) -0.2835(6) 0.069(2) Uani 1 1 d . A .
H16 H 0.2916 -0.0773 -0.2862 0.083 Uiso 1 1 calc R . .
C17 C 0.7324(7) 0.3771(5) -0.2020(4) 0.0507(16) Uani 1 1 d . . .
H17 H 0.8204 0.3305 -0.2159 0.061 Uiso 1 1 calc R . .
C18 C 0.7387(9) 0.5020(6) -0.2072(5) 0.0629(19) Uani 1 1 d . . .
H18 H 0.8284 0.5386 -0.2268 0.076 Uiso 1 1 calc R . .
C19 C 0.6131(10) 0.5734(6) -0.1837(5) 0.072(2) Uani 1 1 d . . .
H19 H 0.6157 0.6590 -0.1870 0.086 Uiso 1 1 calc R . .
C20 C 0.4856(8) 0.5179(5) -0.1557(5) 0.0561(17) Uani 1 1 d . . .
H20 H 0.3990 0.5655 -0.1393 0.067 Uiso 1 1 calc R . .
C21 C 0.4816(7) 0.3909(5) -0.1510(4) 0.0385(13) Uani 1 1 d . . .
C22 C 0.3569(7) 0.3259(5) -0.1177(4) 0.0405(14) Uani 1 1 d . . .
C23 C 0.2208(8) 0.3815(7) -0.0847(5) 0.0599(17) Uani 1 1 d . . .
H23 H 0.2044 0.4656 -0.0865 0.072 Uiso 1 1 calc R . .
C24 C 0.1134(8) 0.3142(8) -0.0503(5) 0.070(2) Uani 1 1 d . . .
H24 H 0.0208 0.3502 -0.0296 0.084 Uiso 1 1 calc R . .
C25 C 0.1412(7) 0.1907(7) -0.0458(5) 0.0628(18) Uani 1 1 d . . .
H25 H 0.0694 0.1437 -0.0202 0.075 Uiso 1 1 calc R . .
C26 C 0.2736(7) 0.1396(6) -0.0790(4) 0.0517(16) Uani 1 1 d . . .
H26 H 0.2921 0.0570 -0.0748 0.062 Uiso 1 1 calc R . .
Mo1 Mo 0.57953(6) 0.11740(5) -0.18285(4) 0.03558(18) Uani 1 1 d . . .
N1 N 0.6050(5) 0.3200(4) -0.1778(3) 0.0374(11) Uani 1 1 d . A .
N2 N 0.3806(5) 0.2021(4) -0.1181(3) 0.0371(11) Uani 1 1 d . A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_3
C2 C1 Mo1 174.3(16) .
C1 C2 C3 178(2) .
C4 C3 C2 177(2) .
C3 C4 C5 177.8(12) .
C6 C5 C4 177.4(9) .
C5 C6 Si1 176.6(9) .
C6 Si1 C7 108.1(4) .
C6 Si1 C8 106.5(8) .
C7 Si1 C8 113.0(9) .
C6 Si1 C9 106.3(6) .
C7 Si1 C9 110.9(5) .
C8 Si1 C9 111.6(9) .
C2A C1A Mo1 170(5) .
C1A C2A C3A 175(7) .
C4A C3A C2A 172(7) .
C3A C4A C5A 176(5) .
C6A C5A C4A 174(4) .
C5A C6A Si1A 171(2) .
Si1A C8A C8A 150(2) 2_756
C6A Si1A C8A 107.5(12) .
C6A Si1A C7A 109(2) .
C8A Si1A C7A 113(2) .
C6A Si1A C9A 107.3(17) .
C8A Si1A C9A 110.3(17) .
C7A Si1A C9A 110(2) .
C11 C10 C16 126.8(6) .
C11 C10 Mo1 72.9(3) .
C16 C10 Mo1 70.5(3) .
C11 C10 H10 116.6 .
C16 C10 H10 116.6 .
Mo1 C10 H10 134.4 .
C12 C11 C10 128.8(6) .
C12 C11 Mo1 72.6(3) .
C10 C11 Mo1 71.5(3) .
C12 C11 H11 115.6 .
C10 C11 H11 115.6 .
Mo1 C11 H11 135.4 .
C13 C12 C11 129.4(7) .
C13 C12 Mo1 71.3(4) .
C11 C12 Mo1 72.4(4) .
C13 C12 H12 115.3 .
C11 C12 H12 115.3 .
Mo1 C12 H12 136.9 .
C12 C13 C14 127.5(7) .
C12 C13 Mo1 73.7(4) .
C14 C13 Mo1 72.0(4) .
C12 C13 H13 116.2 .
C14 C13 H13 116.2 .
Mo1 C13 H13 131.9 .
C15 C14 C13 129.8(7) .
C15 C14 Mo1 74.3(4) .
C13 C14 Mo1 71.7(4) .
C15 C14 H14 115.1 .
C13 C14 H14 115.1 .
Mo1 C14 H14 133.5 .
C14 C15 C16 128.3(7) .
C14 C15 Mo1 71.2(4) .
C16 C15 Mo1 70.3(4) .
C14 C15 H15 115.9 .
C16 C15 H15 115.9 .
Mo1 C15 H15 139.1 .
C15 C16 C10 129.1(7) .
C15 C16 Mo1 74.8(4) .
C10 C16 Mo1 72.4(4) .
C15 C16 H16 115.5 .
C10 C16 H16 115.5 .
Mo1 C16 H16 130.9 .
N1 C17 C18 122.0(6) .
N1 C17 H17 119.0 .
C18 C17 H17 119.0 .
C17 C18 C19 119.7(6) .
C17 C18 H18 120.1 .
C19 C18 H18 120.1 .
C20 C19 C18 118.7(6) .
C20 C19 H19 120.7 .
C18 C19 H19 120.7 .
C19 C20 C21 120.7(6) .
C19 C20 H20 119.7 .
C21 C20 H20 119.7 .
N1 C21 C20 119.7(5) .
N1 C21 C22 115.1(4) .
C20 C21 C22 125.1(6) .
N2 C22 C23 120.8(5) .
N2 C22 C21 114.5(5) .
C23 C22 C21 124.7(5) .
C24 C23 C22 120.1(6) .
C24 C23 H23 119.9 .
C22 C23 H23 119.9 .
C23 C24 C25 119.3(6) .
C23 C24 H24 120.3 .
C25 C24 H24 120.3 .
C26 C25 C24 119.0(6) .
C26 C25 H25 120.5 .
C24 C25 H25 120.5 .
C25 C26 N2 123.2(6) .
C25 C26 H26 118.4 .
N2 C26 H26 118.4 .
C1 Mo1 C1A 7(2) .
C1 Mo1 N2 87.5(7) .
C1A Mo1 N2 84(2) .
C1 Mo1 N1 87.7(7) .
C1A Mo1 N1 93(2) .
N2 Mo1 N1 73.75(16) .
C1 Mo1 C16 137.9(6) .
C1A Mo1 C16 131.2(18) .
N2 Mo1 C16 86.9(2) .
N1 Mo1 C16 130.0(2) .
C1 Mo1 C13 110.4(7) .
C1A Mo1 C13 115.5(19) .
N2 Mo1 C13 158.7(3) .
N1 Mo1 C13 94.9(2) .
C16 Mo1 C13 87.0(3) .
C1 Mo1 C14 145.5(7) .
C1A Mo1 C14 151.4(19) .
N2 Mo1 C14 123.5(3) .
N1 Mo1 C14 87.3(2) .
C16 Mo1 C14 65.7(3) .
C13 Mo1 C14 36.3(3) .
C1 Mo1 C10 103.8(7) .
C1A Mo1 C10 98(2) .
N2 Mo1 C10 100.2(2) .
N1 Mo1 C10 166.9(2) .
C16 Mo1 C10 37.0(3) .
C13 Mo1 C10 87.0(2) .
C14 Mo1 C10 86.6(3) .
C1 Mo1 C11 84.4(8) .
C1A Mo1 C11 82(2) .
N2 Mo1 C11 129.2(2) .
N1 Mo1 C11 155.1(2) .
C16 Mo1 C11 67.7(3) .
C13 Mo1 C11 66.2(3) .
C14 Mo1 C11 86.0(2) .
C10 Mo1 C11 35.5(2) .
C1 Mo1 C12 87.6(8) .
C1A Mo1 C12 90(2) .
N2 Mo1 C12 164.0(2) .
N1 Mo1 C12 121.2(2) .
C16 Mo1 C12 86.6(2) .
C13 Mo1 C12 35.0(2) .
C14 Mo1 C12 66.3(3) .
C10 Mo1 C12 66.4(3) .
C11 Mo1 C12 35.0(2) .
C1 Mo1 C15 170.1(8) .
C1A Mo1 C15 165(2) .
N2 Mo1 C15 97.7(2) .
N1 Mo1 C15 101.8(2) .
C16 Mo1 C15 34.9(2) .
C13 Mo1 C15 66.5(3) .
C14 Mo1 C15 34.5(3) .
C10 Mo1 C15 67.1(3) .
C11 Mo1 C15 85.9(2) .
C12 Mo1 C15 85.2(2) .
C17 N1 C21 119.1(5) .
C17 N1 Mo1 123.4(4) .
C21 N1 Mo1 117.5(3) .
C26 N2 C22 117.5(5) .
C26 N2 Mo1 124.3(4) .
C22 N2 Mo1 118.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.215(8) .
C1 Mo1 2.106(13) .
C2 C3 1.393(9) .
C3 C4 1.194(8) .
C4 C5 1.366(9) .
C5 C6 1.200(9) .
C6 Si1 1.854(9) .
C7 Si1 1.861(9) .
C8 Si1 1.874(19) .
C9 Si1 1.939(18) .
C1A C2A 1.213(15) .
C1A Mo1 2.13(4) .
C2A C3A 1.395(16) .
C3A C4A 1.190(15) .
C4A C5A 1.361(15) .
C5A C6A 1.206(16) .
C6A Si1A 1.85(2) .
C7A Si1A 1.88(4) .
C8A Si1A 1.87(2) .
C8A C8A 1.91(6) 2_756
C9A Si1A 1.96(3) .
C10 C11 1.391(9) .
C10 C16 1.434(10) .
C10 Mo1 2.271(5) .
C10 H10 0.9400 .
C11 C12 1.379(9) .
C11 Mo1 2.289(6) .
C11 H11 0.9400 .
C12 C13 1.370(9) .
C12 Mo1 2.292(6) .
C12 H12 0.9400 .
C13 C14 1.410(10) .
C13 Mo1 2.262(7) .
C13 H13 0.9400 .
C14 C15 1.354(10) .
C14 Mo1 2.265(6) .
C14 H14 0.9400 .
C15 C16 1.367(9) .
C15 Mo1 2.303(7) .
C15 H15 0.9400 .
C16 Mo1 2.246(6) .
C16 H16 0.9400 .
C17 N1 1.336(6) .
C17 C18 1.372(7) .
C17 H17 0.9400 .
C18 C19 1.376(9) .
C18 H18 0.9400 .
C19 C20 1.356(9) .
C19 H19 0.9400 .
C20 C21 1.394(7) .
C20 H20 0.9400 .
C21 N1 1.365(6) .
C21 C22 1.431(7) .
C22 N2 1.368(6) .
C22 C23 1.404(8) .
C23 C24 1.351(8) .
C23 H23 0.9400 .
C24 C25 1.396(9) .
C24 H24 0.9400 .
C25 C26 1.358(8) .
C25 H25 0.9400 .
C26 N2 1.360(6) .
C26 H26 0.9400 .
Mo1 N2 2.141(4) .
Mo1 N1 2.156(4) .
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
Mo1 C1 C2 C3 42(51) .
C1 C2 C3 C4 18(64) .
C2 C3 C4 C5 145(36) .
C3 C4 C5 C6 -8(65) .
C4 C5 C6 Si1 40(37) .
C5 C6 Si1 C7 -64(14) .
C5 C6 Si1 C8 174(14) .
C5 C6 Si1 C9 55(14) .
Mo1 C1A C2A C3A -36(76) .
C1A C2A C3A C4A -118(69) .
C2A C3A C4A C5A 12(78) .
C3A C4A C5A C6A -14(74) .
C4A C5A C6A Si1A 101(32) .
C5A C6A Si1A C8A -39(17) .
C5A C6A Si1A C7A 83(17) .
C5A C6A Si1A C9A -158(17) .
C8A C8A Si1A C6A -1(5) 2_756
C8A C8A Si1A C7A -121(5) 2_756
C8A C8A Si1A C9A 116(5) 2_756
C16 C10 C11 C12 0.7(11) .
Mo1 C10 C11 C12 -47.7(6) .
C16 C10 C11 Mo1 48.4(6) .
C10 C11 C12 C13 1.6(11) .
Mo1 C11 C12 C13 -45.8(6) .
C10 C11 C12 Mo1 47.4(6) .
C11 C12 C13 C14 -4.7(11) .
Mo1 C12 C13 C14 -50.9(6) .
C11 C12 C13 Mo1 46.2(7) .
C12 C13 C14 C15 1.8(12) .
Mo1 C13 C14 C15 -49.8(7) .
C12 C13 C14 Mo1 51.5(6) .
C13 C14 C15 C16 5.1(13) .
Mo1 C14 C15 C16 -43.7(7) .
C13 C14 C15 Mo1 48.9(7) .
C14 C15 C16 C10 -7.4(12) .
Mo1 C15 C16 C10 -51.5(6) .
C14 C15 C16 Mo1 44.1(7) .
C11 C10 C16 C15 3.1(11) .
Mo1 C10 C16 C15 52.4(7) .
C11 C10 C16 Mo1 -49.3(6) .
N1 C17 C18 C19 2.2(9) .
C17 C18 C19 C20 0.1(10) .
C18 C19 C20 C21 -0.1(10) .
C19 C20 C21 N1 -2.0(8) .
C19 C20 C21 C22 176.8(6) .
N1 C21 C22 N2 -0.2(7) .
C20 C21 C22 N2 -179.0(5) .
N1 C21 C22 C23 178.7(5) .
C20 C21 C22 C23 -0.1(9) .
N2 C22 C23 C24 1.8(9) .
C21 C22 C23 C24 -177.0(6) .
C22 C23 C24 C25 1.4(10) .
C23 C24 C25 C26 -1.9(10) .
C24 C25 C26 N2 -0.9(9) .
C2 C1 Mo1 C1A 49(20) .
C2 C1 Mo1 N2 106(16) .
C2 C1 Mo1 N1 180(100) .
C2 C1 Mo1 C16 23(17) .
C2 C1 Mo1 C13 -86(16) .
C2 C1 Mo1 C14 -99(16) .
C2 C1 Mo1 C10 6(16) .
C2 C1 Mo1 C11 -24(16) .
C2 C1 Mo1 C12 -59(16) .
C2 C1 Mo1 C15 -16(18) .
C2A C1A Mo1 C1 -50(22) .
C2A C1A Mo1 N2 -172(25) .
C2A C1A Mo1 N1 -99(25) .
C2A C1A Mo1 C16 108(24) .
C2A C1A Mo1 C13 -2(26) .
C2A C1A Mo1 C14 -10(28) .
C2A C1A Mo1 C10 89(25) .
C2A C1A Mo1 C11 57(25) .
C2A C1A Mo1 C12 22(25) .
C2A C1A Mo1 C15 92(24) .
C15 C16 Mo1 C1 -169.1(11) .
C10 C16 Mo1 C1 -28.7(12) .
C15 C16 Mo1 C1A -173(3) .
C10 C16 Mo1 C1A -33(3) .
C15 C16 Mo1 N2 108.1(4) .
C10 C16 Mo1 N2 -111.5(4) .
C15 C16 Mo1 N1 42.4(5) .
C10 C16 Mo1 N1 -177.2(3) .
C15 C16 Mo1 C13 -51.4(4) .
C10 C16 Mo1 C13 89.0(4) .
C15 C16 Mo1 C14 -21.0(4) .
C10 C16 Mo1 C14 119.4(5) .
C15 C16 Mo1 C10 -140.4(6) .
C15 C16 Mo1 C11 -116.9(5) .
C10 C16 Mo1 C11 23.5(4) .
C15 C16 Mo1 C12 -86.5(5) .
C10 C16 Mo1 C12 53.9(4) .
C10 C16 Mo1 C15 140.4(6) .
C12 C13 Mo1 C1 52.3(8) .
C14 C13 Mo1 C1 -168.0(8) .
C12 C13 Mo1 C1A 47(2) .
C14 C13 Mo1 C1A -174(2) .
C12 C13 Mo1 N2 -162.0(5) .
C14 C13 Mo1 N2 -22.4(8) .
C12 C13 Mo1 N1 141.7(4) .
C14 C13 Mo1 N1 -78.7(4) .
C12 C13 Mo1 C16 -88.4(5) .
C14 C13 Mo1 C16 51.3(4) .
C12 C13 Mo1 C14 -139.7(6) .
C12 C13 Mo1 C10 -51.3(5) .
C14 C13 Mo1 C10 88.4(4) .
C12 C13 Mo1 C11 -21.5(4) .
C14 C13 Mo1 C11 118.2(4) .
C14 C13 Mo1 C12 139.7(6) .
C12 C13 Mo1 C15 -117.6(5) .
C14 C13 Mo1 C15 22.1(4) .
C15 C14 Mo1 C1 162.5(13) .
C13 C14 Mo1 C1 20.1(14) .
C15 C14 Mo1 C1A 154(4) .
C13 C14 Mo1 C1A 12(4) .
C15 C14 Mo1 N2 -47.1(5) .
C13 C14 Mo1 N2 170.5(3) .
C15 C14 Mo1 N1 -115.5(4) .
C13 C14 Mo1 N1 102.0(4) .
C15 C14 Mo1 C16 21.2(4) .
C13 C14 Mo1 C16 -121.2(4) .
C15 C14 Mo1 C13 142.5(6) .
C15 C14 Mo1 C10 52.9(5) .
C13 C14 Mo1 C10 -89.6(4) .
C15 C14 Mo1 C11 88.5(5) .
C13 C14 Mo1 C11 -54.0(4) .
C15 C14 Mo1 C12 118.6(5) .
C13 C14 Mo1 C12 -23.9(4) .
C13 C14 Mo1 C15 -142.5(6) .
C11 C10 Mo1 C1 -58.8(8) .
C16 C10 Mo1 C1 160.6(8) .
C11 C10 Mo1 C1A -64(2) .
C16 C10 Mo1 C1A 156(2) .
C11 C10 Mo1 N2 -148.7(4) .
C16 C10 Mo1 N2 70.8(4) .
C11 C10 Mo1 N1 150.2(8) .
C16 C10 Mo1 N1 9.6(12) .
C11 C10 Mo1 C16 140.6(6) .
C11 C10 Mo1 C13 51.5(5) .
C16 C10 Mo1 C13 -89.0(5) .
C11 C10 Mo1 C14 87.9(5) .
C16 C10 Mo1 C14 -52.7(4) .
C16 C10 Mo1 C11 -140.6(6) .
C11 C10 Mo1 C12 22.3(4) .
C16 C10 Mo1 C12 -118.3(5) .
C11 C10 Mo1 C15 117.2(5) .
C16 C10 Mo1 C15 -23.3(4) .
C12 C11 Mo1 C1 -93.8(7) .
C10 C11 Mo1 C1 123.4(7) .
C12 C11 Mo1 C1A -100.8(17) .
C10 C11 Mo1 C1A 116.4(17) .
C12 C11 Mo1 N2 -175.8(3) .
C10 C11 Mo1 N2 41.4(5) .
C12 C11 Mo1 N1 -21.7(7) .
C10 C11 Mo1 N1 -164.5(4) .
C12 C11 Mo1 C16 118.4(4) .
C10 C11 Mo1 C16 -24.4(4) .
C12 C11 Mo1 C13 21.5(4) .
C10 C11 Mo1 C13 -121.3(5) .
C12 C11 Mo1 C14 53.0(4) .
C10 C11 Mo1 C14 -89.8(5) .
C12 C11 Mo1 C10 142.8(6) .
C10 C11 Mo1 C12 -142.8(6) .
C12 C11 Mo1 C15 87.6(4) .
C10 C11 Mo1 C15 -55.2(5) .
C13 C12 Mo1 C1 -132.1(7) .
C11 C12 Mo1 C1 83.7(7) .
C13 C12 Mo1 C1A -139.0(18) .
C11 C12 Mo1 C1A 76.7(18) .
C13 C12 Mo1 N2 156.0(7) .
C11 C12 Mo1 N2 11.8(10) .
C13 C12 Mo1 N1 -46.2(5) .
C11 C12 Mo1 N1 169.5(3) .
C13 C12 Mo1 C16 89.6(5) .
C11 C12 Mo1 C16 -54.6(4) .
C11 C12 Mo1 C13 -144.2(6) .
C13 C12 Mo1 C14 24.7(4) .
C11 C12 Mo1 C14 -119.5(5) .
C13 C12 Mo1 C10 121.7(5) .
C11 C12 Mo1 C10 -22.5(4) .
C13 C12 Mo1 C11 144.2(6) .
C13 C12 Mo1 C15 54.6(5) .
C11 C12 Mo1 C15 -89.6(4) .
C14 C15 Mo1 C1 -97(4) .
C16 C15 Mo1 C1 48(4) .
C14 C15 Mo1 C1A -124(8) .
C16 C15 Mo1 C1A 21(8) .
C14 C15 Mo1 N2 142.0(4) .
C16 C15 Mo1 N2 -73.2(4) .
C14 C15 Mo1 N1 67.1(4) .
C16 C15 Mo1 N1 -148.2(4) .
C14 C15 Mo1 C16 -144.8(7) .
C14 C15 Mo1 C13 -23.2(4) .
C16 C15 Mo1 C13 121.6(5) .
C16 C15 Mo1 C14 144.8(7) .
C14 C15 Mo1 C10 -120.2(5) .
C16 C15 Mo1 C10 24.6(4) .
C14 C15 Mo1 C11 -89.0(5) .
C16 C15 Mo1 C11 55.8(4) .
C14 C15 Mo1 C12 -53.8(4) .
C16 C15 Mo1 C12 91.0(4) .
C18 C17 N1 C21 -4.3(8) .
C18 C17 N1 Mo1 173.9(4) .
C20 C21 N1 C17 4.1(7) .
C22 C21 N1 C17 -174.7(5) .
C20 C21 N1 Mo1 -174.1(4) .
C22 C21 N1 Mo1 7.0(6) .
C1 Mo1 N1 C17 85.9(7) .
C1A Mo1 N1 C17 91.5(19) .
N2 Mo1 N1 C17 174.0(4) .
C16 Mo1 N1 C17 -114.6(5) .
C13 Mo1 N1 C17 -24.4(5) .
C14 Mo1 N1 C17 -59.9(5) .
C10 Mo1 N1 C17 -122.1(9) .
C11 Mo1 N1 C17 14.5(7) .
C12 Mo1 N1 C17 0.2(5) .
C15 Mo1 N1 C17 -91.4(5) .
C1 Mo1 N1 C21 -95.9(7) .
C1A Mo1 N1 C21 -90.4(19) .
N2 Mo1 N1 C21 -7.9(3) .
C16 Mo1 N1 C21 63.6(5) .
C13 Mo1 N1 C21 153.8(4) .
C14 Mo1 N1 C21 118.3(4) .
C10 Mo1 N1 C21 56.0(11) .
C11 Mo1 N1 C21 -167.3(5) .
C12 Mo1 N1 C21 178.4(4) .
C15 Mo1 N1 C21 86.8(4) .
C25 C26 N2 C22 4.0(8) .
C25 C26 N2 Mo1 -174.6(4) .
C23 C22 N2 C26 -4.4(7) .
C21 C22 N2 C26 174.5(5) .
C23 C22 N2 Mo1 174.3(4) .
C21 C22 N2 Mo1 -6.8(6) .
C1 Mo1 N2 C26 -85.2(7) .
C1A Mo1 N2 C26 -79(2) .
N1 Mo1 N2 C26 -173.6(4) .
C16 Mo1 N2 C26 53.1(5) .
C13 Mo1 N2 C26 126.8(6) .
C14 Mo1 N2 C26 111.1(5) .
C10 Mo1 N2 C26 18.4(5) .
C11 Mo1 N2 C26 -4.6(5) .
C12 Mo1 N2 C26 -13.3(10) .
C15 Mo1 N2 C26 86.4(5) .
C1 Mo1 N2 C22 96.2(7) .
C1A Mo1 N2 C22 102(2) .
N1 Mo1 N2 C22 7.8(4) .
C16 Mo1 N2 C22 -125.6(4) .
C13 Mo1 N2 C22 -51.9(7) .
C14 Mo1 N2 C22 -67.5(5) .
C10 Mo1 N2 C22 -160.2(4) .
C11 Mo1 N2 C22 176.8(4) .
C12 Mo1 N2 C22 168.1(7) .
C15 Mo1 N2 C22 -92.3(4) .
