#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:07:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178681 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/92/4079214.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_4079214
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         '2(C42H40MoP2Si), (CCl2)'
_chemical_formula_sum            'C85 H80 Cl2 Mo2 P4 Si2'
_chemical_formula_weight         1544.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.584(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   12.271(5)
_cell_length_b                   18.489(5)
_cell_length_c                   16.679(5)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4615
_cell_measurement_theta_min      2.7193
_cell_volume                     3720(2)
_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      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.878
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21662
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.8941
_exptl_absorpt_correction_T_min  0.8471
_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            green
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8339
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                5837
_reflns_number_total             8339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005756_si_002.cif
_cod_data_source_block           Complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21/c
_cod_database_code               4079214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.73498(19) 0.62827(14) 0.40531(16) 0.0176(6) Uani 1 1 d . .
C2 C 0.7379(2) 0.59744(14) 0.47138(17) 0.0189(6) Uani 1 1 d . .
C3 C 0.7517(2) 0.56708(15) 0.54667(18) 0.0213(6) Uani 1 1 d . .
C4 C 0.7701(2) 0.53851(15) 0.61371(17) 0.0230(6) Uani 1 1 d . .
C5 C 0.7902(2) 0.50150(15) 0.68592(17) 0.0223(6) Uani 1 1 d . .
C6 C 0.8046(2) 0.46712(15) 0.74910(17) 0.0234(6) Uani 1 1 d . .
C7 C 0.9383(2) 0.42452(18) 0.91384(19) 0.0348(8) Uani 1 1 d . .
H7A H 1.0016 0.4123 0.8881 0.052 Uiso 1 1 calc R .
H7B H 0.9389 0.3936 0.9616 0.052 Uiso 1 1 calc R .
H7C H 0.9434 0.4753 0.9309 0.052 Uiso 1 1 calc R .
C8 C 0.7926(3) 0.31485(17) 0.8047(2) 0.0486(10) Uani 1 1 d . .
H8A H 0.7187 0.3079 0.7716 0.073 Uiso 1 1 calc R .
H8B H 0.8019 0.2825 0.8521 0.073 Uiso 1 1 calc R .
H8C H 0.8490 0.3038 0.7719 0.073 Uiso 1 1 calc R .
C9 C 0.6883(3) 0.4357(2) 0.8882(2) 0.0505(10) Uani 1 1 d . .
H9A H 0.6195 0.4316 0.8479 0.076 Uiso 1 1 calc R .
H9B H 0.6975 0.4856 0.9079 0.076 Uiso 1 1 calc R .
H9C H 0.6848 0.4032 0.9341 0.076 Uiso 1 1 calc R .
C10 C 0.5286(2) 0.73348(14) 0.41599(17) 0.0193(6) Uani 1 1 d . .
C11 C 0.4971(2) 0.76506(16) 0.48320(18) 0.0265(7) Uani 1 1 d . .
H11 H 0.5307 0.8092 0.5040 0.032 Uiso 1 1 calc R .
C12 C 0.4171(2) 0.73334(19) 0.52089(19) 0.0346(8) Uani 1 1 d . .
H12 H 0.3974 0.7551 0.5678 0.042 Uiso 1 1 calc R .
C13 C 0.3666(2) 0.67039(18) 0.4902(2) 0.0338(8) Uani 1 1 d . .
H13 H 0.3109 0.6490 0.5152 0.041 Uiso 1 1 calc R .
C14 C 0.3965(2) 0.63864(18) 0.4237(2) 0.0368(8) Uani 1 1 d . .
H14 H 0.3614 0.5950 0.4027 0.044 Uiso 1 1 calc R .
C15 C 0.4773(2) 0.66908(16) 0.3865(2) 0.0306(7) Uani 1 1 d . .
H15 H 0.4979 0.6460 0.3406 0.037 Uiso 1 1 calc R .
C16 C 0.5395(2) 0.83740(15) 0.29109(17) 0.0193(6) Uani 1 1 d . .
C17 C 0.4249(2) 0.82911(15) 0.27275(17) 0.0225(6) Uani 1 1 d . .
H17 H 0.3904 0.7917 0.2982 0.027 Uiso 1 1 calc R .
C18 C 0.3610(2) 0.87479(17) 0.21789(18) 0.0280(7) Uani 1 1 d . .
H18 H 0.2830 0.8680 0.2055 0.034 Uiso 1 1 calc R .
C19 C 0.4084(2) 0.93038(16) 0.18060(18) 0.0277(7) Uani 1 1 d . .
H19 H 0.3634 0.9621 0.1437 0.033 Uiso 1 1 calc R .
C20 C 0.5213(2) 0.93889(16) 0.1977(2) 0.0306(7) Uani 1 1 d . .
H20 H 0.5552 0.9765 0.1722 0.037 Uiso 1 1 calc R .
C21 C 0.5866(2) 0.89236(15) 0.25260(19) 0.0280(7) Uani 1 1 d . .
H21 H 0.6648 0.8986 0.2637 0.034 Uiso 1 1 calc R .
C22 C 0.6191(3) 0.6710(2) 0.18671(18) 0.0414(9) Uani 1 1 d . .
H22 H 0.5405 0.6740 0.1743 0.050 Uiso 1 1 calc R .
C23 C 0.6750(3) 0.73441(17) 0.17423(17) 0.0304(7) Uani 1 1 d . .
H23 H 0.6290 0.7741 0.1539 0.037 Uiso 1 1 calc R .
C24 C 0.7889(3) 0.74821(17) 0.18716(17) 0.0305(7) Uani 1 1 d . .
H24 H 0.8106 0.7952 0.1733 0.037 Uiso 1 1 calc R .
C25 C 0.8743(3) 0.7002(2) 0.21839(18) 0.0409(8) Uani 1 1 d U .
H25 H 0.9469 0.7202 0.2285 0.049 Uiso 1 1 calc R .
C26 C 0.8668(3) 0.6251(2) 0.23714(19) 0.0536(10) Uani 1 1 d U .
H26 H 0.9349 0.5997 0.2518 0.064 Uiso 1 1 calc R .
C27 C 0.7691(4) 0.58466(19) 0.2362(2) 0.0549(10) Uani 1 1 d U .
H27 H 0.7804 0.5358 0.2535 0.066 Uiso 1 1 calc R .
C28 C 0.6608(4) 0.6051(2) 0.2143(2) 0.0510(10) Uani 1 1 d U .
H28 H 0.6075 0.5688 0.2187 0.061 Uiso 1 1 calc R .
C29 C 0.7135(2) 0.83667(14) 0.43087(17) 0.0194(6) Uani 1 1 d . .
H29A H 0.7393 0.8770 0.4001 0.023 Uiso 1 1 calc R .
H29B H 0.6681 0.8573 0.4686 0.023 Uiso 1 1 calc R .
C30 C 0.8132(2) 0.79725(14) 0.47964(16) 0.0180(6) Uani 1 1 d . .
H30A H 0.7880 0.7645 0.5195 0.022 Uiso 1 1 calc R .
H30B H 0.8648 0.8330 0.5104 0.022 Uiso 1 1 calc R .
C31 C 0.9601(2) 0.86839(14) 0.34153(17) 0.0199(6) Uani 1 1 d . .
H31 H 0.8834 0.8772 0.3225 0.024 Uiso 1 1 calc R .
C32 C 1.0374(2) 0.91696(15) 0.32342(17) 0.0227(6) Uani 1 1 d . .
H32 H 1.0135 0.9592 0.2927 0.027 Uiso 1 1 calc R .
C33 C 1.1493(2) 0.90469(15) 0.34969(18) 0.0254(6) Uani 1 1 d . .
H33 H 1.2023 0.9387 0.3381 0.031 Uiso 1 1 calc R .
C34 C 1.1832(2) 0.84239(16) 0.39312(18) 0.0267(7) Uani 1 1 d . .
H34 H 1.2601 0.8329 0.4099 0.032 Uiso 1 1 calc R .
C35 C 1.1061(2) 0.79355(15) 0.41246(17) 0.0217(6) Uani 1 1 d . .
H35 H 1.1305 0.7513 0.4429 0.026 Uiso 1 1 calc R .
C36 C 0.9931(2) 0.80633(14) 0.38747(16) 0.0167(5) Uani 1 1 d . .
C37 C 1.0146(2) 0.62081(15) 0.4548(2) 0.0312(7) Uani 1 1 d . .
H37 H 1.0010 0.6112 0.3979 0.037 Uiso 1 1 calc R .
C38 C 1.0774(2) 0.57256(17) 0.5084(2) 0.0413(9) Uani 1 1 d . .
H38 H 1.1071 0.5304 0.4880 0.050 Uiso 1 1 calc R .
C39 C 1.0965(2) 0.58579(17) 0.5911(2) 0.0379(9) Uani 1 1 d . .
H39 H 1.1385 0.5525 0.6277 0.045 Uiso 1 1 calc R .
C40 C 1.0548(2) 0.64723(19) 0.6205(2) 0.0359(8) Uani 1 1 d . .
H40 H 1.0677 0.6564 0.6775 0.043 Uiso 1 1 calc R .
C41 C 0.9940(2) 0.69580(17) 0.56706(17) 0.0268(7) Uani 1 1 d . .
H41 H 0.9671 0.7388 0.5877 0.032 Uiso 1 1 calc R .
C42 C 0.97186(19) 0.68259(14) 0.48379(16) 0.0177(5) Uani 1 1 d . .
Mo1 Mo 0.749381(18) 0.690028(12) 0.302115(14) 0.01547(7) Uani 1 1 d . .
P1 P 0.88717(5) 0.74412(4) 0.41224(4) 0.01407(14) Uani 1 1 d . .
P2 P 0.62807(5) 0.77424(4) 0.35930(4) 0.01682(15) Uani 1 1 d . .
Si1 Si 0.80804(6) 0.41003(4) 0.83999(5) 0.02403(18) Uani 1 1 d . .
C1S C 0.4570(7) 1.0313(4) 0.4763(4) 0.0537(18) Uani 0.50 1 d PU .
Cl1A Cl 0.45044(14) 0.9554(2) 0.4192(3) 0.0513(11) Uani 0.674(11) 1 d P 1
Cl1B Cl 0.4340(7) 0.9897(6) 0.4406(3) 0.0720(17) Uani 0.326(11) 1 d PU 2
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 Mo1 171.5(2) . .
C1 C2 C3 173.9(3) . .
C4 C3 C2 176.3(3) . .
C3 C4 C5 175.6(3) . .
C6 C5 C4 177.6(3) . .
C5 C6 Si1 172.4(2) . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 118.2(3) . .
C11 C10 P2 123.8(2) . .
C15 C10 P2 117.9(2) . .
C10 C11 C12 121.0(3) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 C12 119.9(3) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.8(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C10 120.3(3) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
C21 C16 C17 118.0(2) . .
C21 C16 P2 120.23(19) . .
C17 C16 P2 121.6(2) . .
C18 C17 C16 120.4(3) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 121.2(3) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C20 C19 C18 118.9(3) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C21 120.2(3) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C16 C21 C20 121.2(2) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C28 C22 C23 129.4(3) . .
C28 C22 Mo1 72.21(18) . .
C23 C22 Mo1 73.13(17) . .
C28 C22 H22 115.3 . .
C23 C22 H22 115.3 . .
Mo1 C22 H22 134.2 . .
C22 C23 C24 129.5(3) . .
C22 C23 Mo1 71.65(17) . .
C24 C23 Mo1 73.04(17) . .
C22 C23 H23 115.2 . .
C24 C23 H23 115.2 . .
Mo1 C23 H23 135.4 . .
C23 C24 C25 127.0(3) . .
C23 C24 Mo1 71.87(17) . .
C25 C24 Mo1 69.84(18) . .
C23 C24 H24 116.5 . .
C25 C24 H24 116.5 . .
Mo1 C24 H24 137.3 . .
C24 C25 C26 128.5(3) . .
C24 C25 Mo1 74.71(18) . .
C26 C25 Mo1 72.89(19) . .
C24 C25 H25 115.7 . .
C26 C25 H25 115.7 . .
Mo1 C25 H25 130.0 . .
C27 C26 C25 127.0(3) . .
C27 C26 Mo1 71.1(2) . .
C25 C26 Mo1 70.53(18) . .
C27 C26 H26 116.5 . .
C25 C26 H26 116.5 . .
Mo1 C26 H26 137.4 . .
C28 C27 C26 129.8(3) . .
C28 C27 Mo1 73.0(2) . .
C26 C27 Mo1 72.90(19) . .
C28 C27 H27 115.1 . .
C26 C27 H27 115.1 . .
Mo1 C27 H27 133.7 . .
C27 C28 C22 128.5(4) . .
C27 C28 Mo1 72.1(2) . .
C22 C28 Mo1 72.96(19) . .
C27 C28 H28 115.8 . .
C22 C28 H28 115.8 . .
Mo1 C28 H28 133.6 . .
C30 C29 P2 110.57(18) . .
C30 C29 H29A 109.5 . .
P2 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
P2 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C29 C30 P1 111.39(18) . .
C29 C30 H30A 109.4 . .
P1 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
P1 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C32 C31 C36 120.8(2) . .
C32 C31 H31 119.6 . .
C36 C31 H31 119.6 . .
C31 C32 C33 120.5(3) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C34 119.3(3) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C33 C34 C35 120.7(3) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C34 C35 C36 120.2(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C31 118.4(2) . .
C35 C36 P1 122.2(2) . .
C31 C36 P1 119.39(19) . .
C42 C37 C38 120.4(3) . .
C42 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C39 C38 C37 120.1(3) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C40 C39 C38 119.9(3) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 119.9(3) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 121.0(3) . .
C40 C41 H41 119.5 . .
C42 C41 H41 119.5 . .
C37 C42 C41 118.6(3) . .
C37 C42 P1 119.5(2) . .
C41 C42 P1 121.8(2) . .
C1 Mo1 C25 136.02(12) . .
C1 Mo1 C27 87.87(12) . .
C25 Mo1 C27 68.18(15) . .
C1 Mo1 C28 92.88(11) . .
C25 Mo1 C28 87.58(14) . .
C27 Mo1 C28 34.89(15) . .
C1 Mo1 C22 117.02(11) . .
C25 Mo1 C22 86.67(12) . .
C27 Mo1 C22 65.31(15) . .
C28 Mo1 C22 34.83(13) . .
C1 Mo1 C26 104.91(12) . .
C25 Mo1 C26 36.58(14) . .
C27 Mo1 C26 35.97(15) . .
C28 Mo1 C26 66.61(16) . .
C22 Mo1 C26 85.70(13) . .
C1 Mo1 C23 150.60(11) . .
C25 Mo1 C23 66.32(12) . .
C27 Mo1 C23 85.24(12) . .
C28 Mo1 C23 65.86(12) . .
C22 Mo1 C23 35.22(11) . .
C26 Mo1 C23 85.74(11) . .
C1 Mo1 C24 171.43(11) . .
C25 Mo1 C24 35.45(12) . .
C27 Mo1 C24 86.60(12) . .
C28 Mo1 C24 86.32(12) . .
C22 Mo1 C24 66.28(12) . .
C26 Mo1 C24 66.95(13) . .
C23 Mo1 C24 35.10(11) . .
C1 Mo1 P2 83.02(7) . .
C25 Mo1 P2 135.40(11) . .
C27 Mo1 P2 148.76(13) . .
C28 Mo1 P2 115.66(12) . .
C22 Mo1 P2 92.52(10) . .
C26 Mo1 P2 171.81(11) . .
C23 Mo1 P2 88.20(8) . .
C24 Mo1 P2 105.02(8) . .
C1 Mo1 P1 76.09(7) . .
C25 Mo1 P1 88.64(9) . .
C27 Mo1 P1 126.03(12) . .
C28 Mo1 P1 159.53(11) . .
C22 Mo1 P1 164.54(10) . .
C26 Mo1 P1 99.19(11) . .
C23 Mo1 P1 130.04(8) . .
C24 Mo1 P1 102.00(8) . .
P2 Mo1 P1 80.56(3) . .
C42 P1 C36 101.27(12) . .
C42 P1 C30 102.53(12) . .
C36 P1 C30 104.48(12) . .
C42 P1 Mo1 117.59(9) . .
C36 P1 Mo1 120.15(9) . .
C30 P1 Mo1 108.77(8) . .
C10 P2 C16 101.88(12) . .
C10 P2 C29 106.02(13) . .
C16 P2 C29 101.77(12) . .
C10 P2 Mo1 116.47(9) . .
C16 P2 Mo1 119.47(9) . .
C29 P2 Mo1 109.54(9) . .
C6 Si1 C7 110.59(14) . .
C6 Si1 C8 107.31(16) . .
C7 Si1 C8 111.97(16) . .
C6 Si1 C9 108.00(14) . .
C7 Si1 C9 109.25(17) . .
C8 Si1 C9 109.62(19) . .
Cl1B C1S C1S 80.3(8) . 3_676
Cl1B C1S Cl1A 13.8(6) . .
C1S C1S Cl1A 69.6(5) 3_676 .
Cl1B C1S Cl1B 113.1(7) . 3_676
C1S C1S Cl1B 32.8(5) 3_676 3_676
Cl1A C1S Cl1B 102.1(6) . 3_676
Cl1B C1S Cl1A 135.2(8) . 3_676
C1S C1S Cl1A 55.8(4) 3_676 3_676
Cl1A C1S Cl1A 125.4(5) . 3_676
Cl1B C1S Cl1A 23.8(3) 3_676 3_676
C1S Cl1A C1S 54.6(5) . 3_676
C1S Cl1B C1S 66.9(7) . 3_676
C1S Cl1B Cl1B 44.3(5) . 3_676
C1S Cl1B Cl1B 22.6(3) 3_676 3_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.235(4) .
C1 Mo1 2.100(3) .
C2 C3 1.357(4) .
C3 C4 1.220(4) .
C4 C5 1.368(4) .
C5 C6 1.215(4) .
C6 Si1 1.841(3) .
C7 Si1 1.850(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 Si1 1.854(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 Si1 1.861(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.380(4) .
C10 C15 1.394(4) .
C10 P2 1.838(3) .
C11 C12 1.389(4) .
C11 H11 0.9500 .
C12 C13 1.373(4) .
C12 H12 0.9500 .
C13 C14 1.363(5) .
C13 H13 0.9500 .
C14 C15 1.382(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.384(4) .
C16 C17 1.392(4) .
C16 P2 1.840(3) .
C17 C18 1.379(4) .
C17 H17 0.9500 .
C18 C19 1.384(4) .
C18 H18 0.9500 .
C19 C20 1.372(4) .
C19 H19 0.9500 .
C20 C21 1.397(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C28 1.369(5) .
C22 C23 1.393(4) .
C22 Mo1 2.292(3) .
C22 H22 0.9500 .
C23 C24 1.398(4) .
C23 Mo1 2.311(3) .
C23 H23 0.9500 .
C24 C25 1.399(5) .
C24 Mo1 2.326(3) .
C24 H24 0.9500 .
C25 C26 1.431(5) .
C25 Mo1 2.264(3) .
C25 H25 0.9500 .
C26 C27 1.410(6) .
C26 Mo1 2.295(3) .
C26 H26 0.9500 .
C27 C28 1.365(6) .
C27 Mo1 2.272(3) .
C27 H27 0.9500 .
C28 Mo1 2.283(3) .
C28 H28 0.9500 .
C29 C30 1.525(3) .
C29 P2 1.843(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 P1 1.851(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.380(4) .
C31 C36 1.398(4) .
C31 H31 0.9500 .
C32 C33 1.381(4) .
C32 H32 0.9500 .
C33 C34 1.383(4) .
C33 H33 0.9500 .
C34 C35 1.388(4) .
C34 H34 0.9500 .
C35 C36 1.392(3) .
C35 H35 0.9500 .
C36 P1 1.839(3) .
C37 C42 1.381(4) .
C37 C38 1.392(4) .
C37 H37 0.9500 .
C38 C39 1.377(5) .
C38 H38 0.9500 .
C39 C40 1.373(5) .
C39 H39 0.9500 .
C40 C41 1.383(4) .
C40 H40 0.9500 .
C41 C42 1.387(4) .
C41 H41 0.9500 .
C42 P1 1.828(3) .
Mo1 P2 2.4640(9) .
Mo1 P1 2.4682(9) .
C1S Cl1B 0.982(12) .
C1S C1S 1.665(16) 3_676
C1S Cl1A 1.689(9) .
C1S Cl1B 1.784(10) 3_676
C1S Cl1A 1.914(8) 3_676
Cl1A C1S 1.914(8) 3_676
Cl1B C1S 1.784(10) 3_676
Cl1B Cl1B 2.349(9) 3_676
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_4
Mo1 C1 C2 C3 -13(4) . .
C1 C2 C3 C4 -51(6) . .
C2 C3 C4 C5 -70(7) . .
C3 C4 C5 C6 -51(11) . .
C4 C5 C6 Si1 -10(10) . .
C15 C10 C11 C12 0.5(4) . .
P2 C10 C11 C12 176.6(2) . .
C10 C11 C12 C13 -1.3(5) . .
C11 C12 C13 C14 1.1(5) . .
C12 C13 C14 C15 -0.1(5) . .
C13 C14 C15 C10 -0.8(5) . .
C11 C10 C15 C14 0.6(4) . .
P2 C10 C15 C14 -175.8(2) . .
C21 C16 C17 C18 -0.2(4) . .
P2 C16 C17 C18 -176.4(2) . .
C16 C17 C18 C19 -0.9(5) . .
C17 C18 C19 C20 1.3(5) . .
C18 C19 C20 C21 -0.6(5) . .
C17 C16 C21 C20 0.8(4) . .
P2 C16 C21 C20 177.1(2) . .
C19 C20 C21 C16 -0.5(5) . .
C28 C22 C23 C24 -0.7(6) . .
Mo1 C22 C23 C24 47.7(3) . .
C28 C22 C23 Mo1 -48.5(3) . .
C22 C23 C24 C25 -1.7(5) . .
Mo1 C23 C24 C25 45.5(3) . .
C22 C23 C24 Mo1 -47.3(3) . .
C23 C24 C25 C26 6.3(5) . .
Mo1 C24 C25 C26 52.6(3) . .
C23 C24 C25 Mo1 -46.3(3) . .
C24 C25 C26 C27 -7.3(5) . .
Mo1 C25 C26 C27 45.9(3) . .
C24 C25 C26 Mo1 -53.3(3) . .
C25 C26 C27 C28 3.4(6) . .
Mo1 C26 C27 C28 49.1(4) . .
C25 C26 C27 Mo1 -45.7(3) . .
C26 C27 C28 C22 0.4(6) . .
Mo1 C27 C28 C22 49.5(4) . .
C26 C27 C28 Mo1 -49.1(4) . .
C23 C22 C28 C27 -0.4(6) . .
Mo1 C22 C28 C27 -49.2(3) . .
C23 C22 C28 Mo1 48.8(3) . .
P2 C29 C30 P1 49.2(2) . .
C36 C31 C32 C33 0.7(4) . .
C31 C32 C33 C34 1.2(4) . .
C32 C33 C34 C35 -1.9(4) . .
C33 C34 C35 C36 0.7(4) . .
C34 C35 C36 C31 1.2(4) . .
C34 C35 C36 P1 -179.3(2) . .
C32 C31 C36 C35 -1.9(4) . .
C32 C31 C36 P1 178.6(2) . .
C42 C37 C38 C39 0.6(5) . .
C37 C38 C39 C40 -0.9(5) . .
C38 C39 C40 C41 -0.2(5) . .
C39 C40 C41 C42 1.7(4) . .
C38 C37 C42 C41 0.8(4) . .
C38 C37 C42 P1 -178.7(2) . .
C40 C41 C42 C37 -1.9(4) . .
C40 C41 C42 P1 177.5(2) . .
C2 C1 Mo1 C25 70.0(16) . .
C2 C1 Mo1 C27 125.0(15) . .
C2 C1 Mo1 C28 159.5(15) . .
C2 C1 Mo1 C22 -174.2(15) . .
C2 C1 Mo1 C26 93.0(15) . .
C2 C1 Mo1 C23 -158.6(14) . .
C2 C1 Mo1 C24 75.1(18) . .
C2 C1 Mo1 P2 -84.9(15) . .
C2 C1 Mo1 P1 -3.0(15) . .
C24 C25 Mo1 C1 178.70(16) . .
C26 C25 Mo1 C1 39.2(3) . .
C24 C25 Mo1 C27 116.9(2) . .
C26 C25 Mo1 C27 -22.6(2) . .
C24 C25 Mo1 C28 87.1(2) . .
C26 C25 Mo1 C28 -52.4(2) . .
C24 C25 Mo1 C22 52.2(2) . .
C26 C25 Mo1 C22 -87.3(2) . .
C24 C25 Mo1 C26 139.5(3) . .
C24 C25 Mo1 C23 22.42(17) . .
C26 C25 Mo1 C23 -117.0(2) . .
C26 C25 Mo1 C24 -139.5(3) . .
C24 C25 Mo1 P2 -38.0(2) . .
C26 C25 Mo1 P2 -177.48(16) . .
C24 C25 Mo1 P1 -113.07(18) . .
C26 C25 Mo1 P1 107.46(19) . .
C28 C27 Mo1 C1 98.1(2) . .
C26 C27 Mo1 C1 -119.3(2) . .
C28 C27 Mo1 C25 -119.7(2) . .
C26 C27 Mo1 C25 22.92(19) . .
C26 C27 Mo1 C28 142.6(3) . .
C28 C27 Mo1 C22 -23.0(2) . .
C26 C27 Mo1 C22 119.5(2) . .
C28 C27 Mo1 C26 -142.6(3) . .
C28 C27 Mo1 C23 -53.3(2) . .
C26 C27 Mo1 C23 89.3(2) . .
C28 C27 Mo1 C24 -88.4(2) . .
C26 C27 Mo1 C24 54.1(2) . .
C28 C27 Mo1 P2 25.3(3) . .
C26 C27 Mo1 P2 167.88(16) . .
C28 C27 Mo1 P1 169.19(18) . .
C26 C27 Mo1 P1 -48.2(2) . .
C27 C28 Mo1 C1 -82.1(2) . .
C22 C28 Mo1 C1 136.4(2) . .
C27 C28 Mo1 C25 53.9(2) . .
C22 C28 Mo1 C25 -87.6(2) . .
C22 C28 Mo1 C27 -141.5(4) . .
C27 C28 Mo1 C22 141.5(4) . .
C27 C28 Mo1 C26 22.9(2) . .
C22 C28 Mo1 C26 -118.6(3) . .
C27 C28 Mo1 C23 118.9(2) . .
C22 C28 Mo1 C23 -22.6(2) . .
C27 C28 Mo1 C24 89.3(2) . .
C22 C28 Mo1 C24 -52.2(2) . .
C27 C28 Mo1 P2 -165.76(19) . .
C22 C28 Mo1 P2 52.8(2) . .
C27 C28 Mo1 P1 -25.7(4) . .
C22 C28 Mo1 P1 -167.2(2) . .
C28 C22 Mo1 C1 -50.6(3) . .
C23 C22 Mo1 C1 166.75(18) . .
C28 C22 Mo1 C25 90.6(3) . .
C23 C22 Mo1 C25 -52.0(2) . .
C28 C22 Mo1 C27 23.1(2) . .
C23 C22 Mo1 C27 -119.5(2) . .
C23 C22 Mo1 C28 -142.6(3) . .
C28 C22 Mo1 C26 53.9(3) . .
C23 C22 Mo1 C26 -88.7(2) . .
C28 C22 Mo1 C23 142.6(3) . .
C28 C22 Mo1 C24 120.6(3) . .
C23 C22 Mo1 C24 -22.01(18) . .
C28 C22 Mo1 P2 -134.1(2) . .
C23 C22 Mo1 P2 83.30(19) . .
C28 C22 Mo1 P1 163.1(3) . .
C23 C22 Mo1 P1 20.5(5) . .
C27 C26 Mo1 C1 64.4(2) . .
C25 C26 Mo1 C1 -152.97(18) . .
C27 C26 Mo1 C25 -142.6(3) . .
C25 C26 Mo1 C27 142.6(3) . .
C27 C26 Mo1 C28 -22.3(2) . .
C25 C26 Mo1 C28 120.4(2) . .
C27 C26 Mo1 C22 -52.4(2) . .
C25 C26 Mo1 C22 90.2(2) . .
C27 C26 Mo1 C23 -87.8(2) . .
C25 C26 Mo1 C23 54.9(2) . .
C27 C26 Mo1 C24 -118.5(2) . .
C25 C26 Mo1 C24 24.18(18) . .
C27 C26 Mo1 P2 -130.1(7) . .
C25 C26 Mo1 P2 12.5(8) . .
C27 C26 Mo1 P1 142.33(19) . .
C25 C26 Mo1 P1 -75.02(19) . .
C22 C23 Mo1 C1 -24.6(3) . .
C24 C23 Mo1 C1 -167.9(2) . .
C22 C23 Mo1 C25 120.7(2) . .
C24 C23 Mo1 C25 -22.63(19) . .
C22 C23 Mo1 C27 52.5(2) . .
C24 C23 Mo1 C27 -90.9(2) . .
C22 C23 Mo1 C28 22.3(2) . .
C24 C23 Mo1 C28 -121.0(2) . .
C24 C23 Mo1 C22 -143.4(3) . .
C22 C23 Mo1 C26 88.6(2) . .
C24 C23 Mo1 C26 -54.8(2) . .
C22 C23 Mo1 C24 143.4(3) . .
C22 C23 Mo1 P2 -96.9(2) . .
C24 C23 Mo1 P2 119.71(17) . .
C22 C23 Mo1 P1 -173.00(17) . .
C24 C23 Mo1 P1 43.6(2) . .
C23 C24 Mo1 C1 136.5(6) . .
C25 C24 Mo1 C1 -6.1(8) . .
C23 C24 Mo1 C25 142.6(3) . .
C23 C24 Mo1 C27 86.6(2) . .
C25 C24 Mo1 C27 -56.0(2) . .
C23 C24 Mo1 C28 51.6(2) . .
C25 C24 Mo1 C28 -91.0(2) . .
C23 C24 Mo1 C22 22.08(19) . .
C25 C24 Mo1 C22 -120.5(2) . .
C23 C24 Mo1 C26 117.7(2) . .
C25 C24 Mo1 C26 -24.9(2) . .
C25 C24 Mo1 C23 -142.6(3) . .
C23 C24 Mo1 P2 -64.00(18) . .
C25 C24 Mo1 P2 153.40(18) . .
C23 C24 Mo1 P1 -147.30(16) . .
C25 C24 Mo1 P1 70.10(19) . .
C37 C42 P1 C36 -90.9(2) . .
C41 C42 P1 C36 89.7(2) . .
C37 C42 P1 C30 161.3(2) . .
C41 C42 P1 C30 -18.1(2) . .
C37 C42 P1 Mo1 42.1(2) . .
C41 C42 P1 Mo1 -137.4(2) . .
C35 C36 P1 C42 8.8(2) . .
C31 C36 P1 C42 -171.7(2) . .
C35 C36 P1 C30 115.1(2) . .
C31 C36 P1 C30 -65.4(2) . .
C35 C36 P1 Mo1 -122.6(2) . .
C31 C36 P1 Mo1 56.9(2) . .
C29 C30 P1 C42 -163.32(18) . .
C29 C30 P1 C36 91.36(19) . .
C29 C30 P1 Mo1 -38.11(19) . .
C1 Mo1 P1 C42 42.06(12) . .
C25 Mo1 P1 C42 -96.31(14) . .
C27 Mo1 P1 C42 -34.80(16) . .
C28 Mo1 P1 C42 -16.9(3) . .
C22 Mo1 P1 C42 -168.6(4) . .
C26 Mo1 P1 C42 -61.15(15) . .
C23 Mo1 P1 C42 -153.30(14) . .
C24 Mo1 P1 C42 -129.37(13) . .
P2 Mo1 P1 C42 127.14(10) . .
C1 Mo1 P1 C36 166.00(12) . .
C25 Mo1 P1 C36 27.64(14) . .
C27 Mo1 P1 C36 89.15(16) . .
C28 Mo1 P1 C36 107.0(3) . .
C22 Mo1 P1 C36 -44.6(4) . .
C26 Mo1 P1 C36 62.80(15) . .
C23 Mo1 P1 C36 -29.35(14) . .
C24 Mo1 P1 C36 -5.42(13) . .
P2 Mo1 P1 C36 -108.91(10) . .
C1 Mo1 P1 C30 -73.80(12) . .
C25 Mo1 P1 C30 147.83(14) . .
C27 Mo1 P1 C30 -150.66(16) . .
C28 Mo1 P1 C30 -132.8(3) . .
C22 Mo1 P1 C30 75.5(4) . .
C26 Mo1 P1 C30 -177.01(14) . .
C23 Mo1 P1 C30 90.84(14) . .
C24 Mo1 P1 C30 114.77(12) . .
P2 Mo1 P1 C30 11.28(9) . .
C11 C10 P2 C16 -82.8(2) . .
C15 C10 P2 C16 93.3(2) . .
C11 C10 P2 C29 23.3(3) . .
C15 C10 P2 C29 -160.6(2) . .
C11 C10 P2 Mo1 145.4(2) . .
C15 C10 P2 Mo1 -38.4(2) . .
C21 C16 P2 C10 163.3(2) . .
C17 C16 P2 C10 -20.6(3) . .
C21 C16 P2 C29 53.9(3) . .
C17 C16 P2 C29 -130.0(2) . .
C21 C16 P2 Mo1 -66.8(3) . .
C17 C16 P2 Mo1 109.3(2) . .
C30 C29 P2 C10 88.5(2) . .
C30 C29 P2 C16 -165.31(19) . .
C30 C29 P2 Mo1 -37.9(2) . .
C1 Mo1 P2 C10 -31.87(11) . .
C25 Mo1 P2 C10 172.85(14) . .
C27 Mo1 P2 C10 42.2(2) . .
C28 Mo1 P2 C10 57.98(14) . .
C22 Mo1 P2 C10 85.05(13) . .
C26 Mo1 P2 C10 162.2(7) . .
C23 Mo1 P2 C10 120.01(12) . .
C24 Mo1 P2 C10 151.14(12) . .
P1 Mo1 P2 C10 -108.86(10) . .
C1 Mo1 P2 C16 -154.93(12) . .
C25 Mo1 P2 C16 49.80(16) . .
C27 Mo1 P2 C16 -80.8(2) . .
C28 Mo1 P2 C16 -65.08(14) . .
C22 Mo1 P2 C16 -38.01(14) . .
C26 Mo1 P2 C16 39.2(7) . .
C23 Mo1 P2 C16 -3.04(13) . .
C24 Mo1 P2 C16 28.09(13) . .
P1 Mo1 P2 C16 128.08(10) . .
C1 Mo1 P2 C29 88.39(12) . .
C25 Mo1 P2 C29 -66.89(15) . .
C27 Mo1 P2 C29 162.49(19) . .
C28 Mo1 P2 C29 178.24(14) . .
C22 Mo1 P2 C29 -154.69(13) . .
C26 Mo1 P2 C29 -77.5(7) . .
C23 Mo1 P2 C29 -119.73(13) . .
C24 Mo1 P2 C29 -88.60(13) . .
P1 Mo1 P2 C29 11.40(10) . .
C5 C6 Si1 C7 -178(2) . .
C5 C6 Si1 C8 60(2) . .
C5 C6 Si1 C9 -58(2) . .
Cl1B C1S Cl1A C1S -139.1(19) . 3_676
Cl1B C1S Cl1A C1S 5.1(3) 3_676 3_676
Cl1A C1S Cl1A C1S 0.000(2) 3_676 3_676
Cl1A C1S Cl1B C1S 38.6(18) . 3_676
Cl1B C1S Cl1B C1S 0.000(1) 3_676 3_676
Cl1A C1S Cl1B C1S -10.7(6) 3_676 3_676
C1S C1S Cl1B Cl1B 0.000(3) 3_676 3_676
Cl1A C1S Cl1B Cl1B 38.6(18) . 3_676
Cl1A C1S Cl1B Cl1B -10.7(6) 3_676 3_676
