#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:38:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104625.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_7104625
loop_
_publ_author_name
'Nippe, Michael'
'Timmer, George H'
'Berry, John F'
_publ_section_title
;
 Remarkable regioselectivity in the preparation of the first
 heterotrimetallic Mo[quadruple bond]W...Cr chain.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4357
_journal_page_last               4359
_journal_paper_doi               10.1039/b907402c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C40 H32 Cl2 Cr Mo N12 W, 2(C H2 Cl2) '
_chemical_formula_sum            'C42 H36 Cl6 Cr Mo N12 W'
_chemical_formula_weight         1253.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 113.1020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.870(2)
_cell_length_b                   16.189(2)
_cell_length_c                   15.9337(19)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.2985
_cell_measurement_theta_min      2.4841
_cell_volume                     4477.3(9)
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37809
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  0.6763
_exptl_absorpt_correction_T_min  0.4556
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.563
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²+10.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                5305
_reflns_number_total             5577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907402c.txt
_cod_data_source_block           CrWMo
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7104625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_assembly
_atom_site_disorder_group
Cr1 Cr 1.0000 0.93107(3) 1.2500 0.01199(8) Uani 1 2 d S . .
W1 W 1.0000 0.765894(6) 1.2500 0.01089(4) Uani 1 2 d S . .
Mo1 Mo 1.0000 0.632796(13) 1.2500 0.01048(5) Uani 1 2 d S . .
Cl1 Cl 1.0000 1.08691(4) 1.2500 0.02216(14) Uani 1 2 d S . .
Cl1S Cl 0.83760(5) 0.73462(7) 1.62707(8) 0.0652(3) Uani 1 1 d . . .
Cl2 Cl 1.0000 0.46113(4) 1.2500 0.01866(13) Uani 1 2 d S . .
Cl2S Cl 0.88426(4) 0.64446(4) 1.49841(5) 0.03420(13) Uani 1 1 d . . .
N1 N 0.93175(9) 0.91221(10) 1.32770(11) 0.0139(3) Uani 1 1 d . . .
N2 N 0.90023(9) 0.77587(10) 1.27830(11) 0.0130(3) Uani 1 1 d . . .
N3 N 0.88557(9) 0.63377(10) 1.25657(11) 0.0130(3) Uani 1 1 d . . .
N4 N 0.89681(9) 0.91142(10) 1.13306(11) 0.0137(3) Uani 1 1 d . . .
N5 N 0.93205(9) 0.77804(10) 1.10976(11) 0.0134(3) Uani 1 1 d . . .
N6 N 0.94730(9) 0.63667(10) 1.09856(11) 0.0128(3) Uani 1 1 d . . .
C1S C 0.91499(14) 0.70482(15) 1.59909(18) 0.0280(5) Uani 1 1 d . . .
H1SA H 0.9523 0.6726 1.6502 0.034 Uiso 1 1 calc R . .
H1SB H 0.9417 0.7548 1.5905 0.034 Uiso 1 1 calc R . .
C11 C 0.89307(11) 0.84164(12) 1.33034(13) 0.0136(3) Uani 1 1 d . . .
C12 C 0.85466(11) 0.83632(13) 1.39040(14) 0.0175(4) Uani 1 1 d . . .
H12A H 0.8282 0.7871 1.3928 0.021 Uiso 1 1 calc R . .
C13 C 0.85532(12) 0.90185(13) 1.44533(14) 0.0201(4) Uani 1 1 d . . .
H13A H 0.8295 0.8979 1.4858 0.024 Uiso 1 1 calc R . .
C14 C 0.89397(12) 0.97411(13) 1.44145(14) 0.0193(4) Uani 1 1 d . . .
H14A H 0.8945 1.0205 1.4782 0.023 Uiso 1 1 calc R . .
C15 C 0.93136(11) 0.97606(12) 1.38279(13) 0.0165(4) Uani 1 1 d . . .
H15A H 0.9585 1.0249 1.3807 0.020 Uiso 1 1 calc R . .
C31 C 0.85239(11) 0.70739(12) 1.26313(13) 0.0137(3) Uani 1 1 d . . .
C32 C 0.77415(12) 0.71100(13) 1.24912(14) 0.0176(4) Uani 1 1 d . . .
H32A H 0.7501 0.7630 1.2466 0.021 Uiso 1 1 calc R . .
C33 C 0.73214(12) 0.63930(13) 1.23909(14) 0.0197(4) Uani 1 1 d . . .
H33A H 0.6796 0.6413 1.2315 0.024 Uiso 1 1 calc R . .
C34 C 0.76812(12) 0.56371(13) 1.24035(14) 0.0196(4) Uani 1 1 d . . .
H34A H 0.7415 0.5132 1.2368 0.024 Uiso 1 1 calc R . .
C35 C 0.84294(11) 0.56392(12) 1.24676(13) 0.0161(4) Uani 1 1 d . . .
H35A H 0.8662 0.5124 1.2442 0.019 Uiso 1 1 calc R . .
C41 C 0.87900(11) 0.84209(11) 1.08068(13) 0.0133(3) Uani 1 1 d . . .
C42 C 0.80642(11) 0.83541(12) 1.00748(13) 0.0162(4) Uani 1 1 d . . .
H42A H 0.7947 0.7882 0.9689 0.019 Uiso 1 1 calc R . .
C43 C 0.75265(11) 0.89711(13) 0.99195(13) 0.0182(4) Uani 1 1 d . . .
H43A H 0.7037 0.8925 0.9429 0.022 Uiso 1 1 calc R . .
C44 C 0.77000(11) 0.96644(13) 1.04822(14) 0.0186(4) Uani 1 1 d . . .
H44A H 0.7332 1.0090 1.0397 0.022 Uiso 1 1 calc R . .
C45 C 0.84251(11) 0.97096(12) 1.11663(13) 0.0164(4) Uani 1 1 d . . .
H45A H 0.8552 1.0186 1.1545 0.020 Uiso 1 1 calc R . .
C61 C 0.92703(11) 0.71071(12) 1.05388(13) 0.0135(3) Uani 1 1 d . . .
C62 C 0.90749(11) 0.71632(13) 0.95924(14) 0.0169(4) Uani 1 1 d . . .
H62A H 0.8977 0.7687 0.9301 0.020 Uiso 1 1 calc R . .
C63 C 0.90263(12) 0.64577(13) 0.90890(14) 0.0189(4) Uani 1 1 d . . .
H63A H 0.8891 0.6489 0.8449 0.023 Uiso 1 1 calc R . .
C64 C 0.91793(11) 0.56993(13) 0.95344(14) 0.0177(4) Uani 1 1 d . . .
H64A H 0.9125 0.5201 0.9200 0.021 Uiso 1 1 calc R . .
C65 C 0.94106(10) 0.56814(12) 1.04697(13) 0.0148(3) Uani 1 1 d . . .
H65A H 0.9533 0.5162 1.0769 0.018 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
W W -0.8490 6.8722 '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
N4 Cr1 N4 162.78(9) . 2_757 ?
N4 Cr1 N1 91.37(6) . 2_757 ?
N4 Cr1 N1 86.17(6) 2_757 2_757 ?
N4 Cr1 N1 86.17(6) . . ?
N4 Cr1 N1 91.37(6) 2_757 . ?
N1 Cr1 N1 163.52(9) 2_757 . ?
N4 Cr1 Cl1 98.61(4) . . ?
N4 Cr1 Cl1 98.61(4) 2_757 . ?
N1 Cr1 Cl1 98.24(4) 2_757 . ?
N1 Cr1 Cl1 98.24(4) . . ?
N4 Cr1 W1 81.39(4) . . ?
N4 Cr1 W1 81.39(4) 2_757 . ?
N1 Cr1 W1 81.76(4) 2_757 . ?
N1 Cr1 W1 81.76(4) . . ?
Cl1 Cr1 W1 180.0 . . ?
N5 W1 N5 169.28(9) 2_757 . ?
N5 W1 N2 89.81(6) 2_757 2_757 ?
N5 W1 N2 89.37(6) . 2_757 ?
N5 W1 N2 89.37(6) 2_757 . ?
N5 W1 N2 89.81(6) . . ?
N2 W1 N2 171.21(9) 2_757 . ?
N5 W1 Mo1 95.36(4) 2_757 . ?
N5 W1 Mo1 95.36(4) . . ?
N2 W1 Mo1 94.40(4) 2_757 . ?
N2 W1 Mo1 94.40(4) . . ?
N5 W1 Cr1 84.64(4) 2_757 . ?
N5 W1 Cr1 84.64(4) . . ?
N2 W1 Cr1 85.60(4) 2_757 . ?
N2 W1 Cr1 85.60(4) . . ?
Mo1 W1 Cr1 180.0 . . ?
W1 Mo1 N3 89.59(4) . 2_757 ?
W1 Mo1 N3 89.59(4) . . ?
N3 Mo1 N3 179.18(8) 2_757 . ?
W1 Mo1 N6 88.38(4) . 2_757 ?
N3 Mo1 N6 91.26(6) 2_757 2_757 ?
N3 Mo1 N6 88.71(6) . 2_757 ?
W1 Mo1 N6 88.38(4) . . ?
N3 Mo1 N6 88.71(6) 2_757 . ?
N3 Mo1 N6 91.26(6) . . ?
N6 Mo1 N6 176.76(8) 2_757 . ?
W1 Mo1 Cl2 180.000(1) . . ?
N3 Mo1 Cl2 90.41(4) 2_757 . ?
N3 Mo1 Cl2 90.41(4) . . ?
N6 Mo1 Cl2 91.62(4) 2_757 . ?
N6 Mo1 Cl2 91.62(4) . . ?
C15 N1 C11 118.59(16) . . ?
C15 N1 Cr1 115.12(13) . . ?
C11 N1 Cr1 126.18(13) . . ?
C11 N2 C31 120.46(16) . . ?
C11 N2 W1 119.41(12) . . ?
C31 N2 W1 118.40(12) . . ?
C35 N3 C31 117.69(17) . . ?
C35 N3 Mo1 122.34(13) . . ?
C31 N3 Mo1 119.74(12) . . ?
C45 N4 C41 118.85(17) . . ?
C45 N4 Cr1 115.21(13) . . ?
C41 N4 Cr1 125.62(13) . . ?
C61 N5 C41 120.93(16) . . ?
C61 N5 W1 117.90(13) . . ?
C41 N5 W1 118.90(13) . . ?
C65 N6 C61 117.39(17) . . ?
C65 N6 Mo1 122.01(13) . . ?
C61 N6 Mo1 120.28(13) . . ?
Cl1S C1S Cl2S 111.89(14) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
N1 C11 N2 116.42(16) . . ?
N1 C11 C12 119.65(17) . . ?
N2 C11 C12 123.66(18) . . ?
C13 C12 C11 120.45(19) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.66(18) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C15 C14 C13 117.84(19) . . ?
C15 C14 H14A 121.1 . . ?
C13 C14 H14A 121.1 . . ?
N1 C15 C14 123.80(19) . . ?
N1 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
N3 C31 N2 114.99(17) . . ?
N3 C31 C32 120.50(18) . . ?
N2 C31 C32 124.39(18) . . ?
C33 C32 C31 120.25(19) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 118.82(19) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
C35 C34 C33 118.59(19) . . ?
C35 C34 H34A 120.7 . . ?
C33 C34 H34A 120.7 . . ?
N3 C35 C34 123.64(19) . . ?
N3 C35 H35A 118.2 . . ?
C34 C35 H35A 118.2 . . ?
N4 C41 N5 116.07(16) . . ?
N4 C41 C42 119.75(17) . . ?
N5 C41 C42 123.84(18) . . ?
C43 C42 C41 120.06(19) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 119.93(18) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 117.51(18) . . ?
C45 C44 H44A 121.2 . . ?
C43 C44 H44A 121.2 . . ?
N4 C45 C44 123.80(19) . . ?
N4 C45 H45A 118.1 . . ?
C44 C45 H45A 118.1 . . ?
N6 C61 N5 114.78(17) . . ?
N6 C61 C62 121.04(18) . . ?
N5 C61 C62 124.07(18) . . ?
C63 C62 C61 119.98(19) . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 118.80(19) . . ?
C62 C63 H63A 120.6 . . ?
C64 C63 H63A 120.6 . . ?
C65 C64 C63 118.97(19) . . ?
C65 C64 H64A 120.5 . . ?
C63 C64 H64A 120.5 . . ?
N6 C65 C64 123.53(18) . . ?
N6 C65 H65A 118.2 . . ?
C64 C65 H65A 118.2 . . ?
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
Cr1 N4 2.1255(16) . ?
Cr1 N4 2.1255(16) 2_757 ?
Cr1 N1 2.1298(16) 2_757 ?
Cr1 N1 2.1298(16) . ?
Cr1 Cl1 2.5228(8) . ?
Cr1 W1 2.6742(5) . ?
W1 N5 2.1042(17) 2_757 ?
W1 N5 2.1042(17) . ?
W1 N2 2.1071(16) 2_757 ?
W1 N2 2.1071(16) . ?
W1 Mo1 2.1548(4) . ?
Mo1 N3 2.2025(16) 2_757 ?
Mo1 N3 2.2025(16) . ?
Mo1 N6 2.2209(16) 2_757 ?
Mo1 N6 2.2209(16) . ?
Mo1 Cl2 2.7792(8) . ?
Cl1S C1S 1.753(2) . ?
Cl2S C1S 1.771(3) . ?
N1 C15 1.358(2) . ?
N1 C11 1.365(2) . ?
N2 C11 1.388(2) . ?
N2 C31 1.390(2) . ?
N3 C35 1.361(2) . ?
N3 C31 1.369(2) . ?
N4 C45 1.355(2) . ?
N4 C41 1.360(2) . ?
N5 C61 1.387(2) . ?
N5 C41 1.389(2) . ?
N6 C65 1.358(2) . ?
N6 C61 1.370(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C11 C12 1.412(3) . ?
C12 C13 1.372(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C31 C32 1.405(3) . ?
C32 C33 1.379(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.375(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C41 C42 1.412(3) . ?
C42 C43 1.375(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.377(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C61 C62 1.408(3) . ?
C62 C63 1.378(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.391(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.379(3) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
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
N4 Cr1 W1 N5 -155.80(6) . . . 2_757 ?
N4 Cr1 W1 N5 24.20(6) 2_757 . . 2_757 ?
N1 Cr1 W1 N5 111.54(6) 2_757 . . 2_757 ?
N1 Cr1 W1 N5 -68.46(6) . . . 2_757 ?
Cl1 Cr1 W1 N5 79(100) . . . 2_757 ?
N4 Cr1 W1 N5 24.20(6) . . . . ?
N4 Cr1 W1 N5 -155.80(6) 2_757 . . . ?
N1 Cr1 W1 N5 -68.46(6) 2_757 . . . ?
N1 Cr1 W1 N5 111.54(6) . . . . ?
Cl1 Cr1 W1 N5 -101(100) . . . . ?
N4 Cr1 W1 N2 113.97(6) . . . 2_757 ?
N4 Cr1 W1 N2 -66.03(6) 2_757 . . 2_757 ?
N1 Cr1 W1 N2 21.32(6) 2_757 . . 2_757 ?
N1 Cr1 W1 N2 -158.68(6) . . . 2_757 ?
Cl1 Cr1 W1 N2 -11(100) . . . 2_757 ?
N4 Cr1 W1 N2 -66.03(6) . . . . ?
N4 Cr1 W1 N2 113.97(6) 2_757 . . . ?
N1 Cr1 W1 N2 -158.68(6) 2_757 . . . ?
N1 Cr1 W1 N2 21.32(6) . . . . ?
Cl1 Cr1 W1 N2 169(100) . . . . ?
N4 Cr1 W1 Mo1 -55(100) . . . . ?
N4 Cr1 W1 Mo1 125(100) 2_757 . . . ?
N1 Cr1 W1 Mo1 -147(100) 2_757 . . . ?
N1 Cr1 W1 Mo1 33(100) . . . . ?
Cl1 Cr1 W1 Mo1 0(4) . . . . ?
N5 W1 Mo1 N3 -81.34(6) 2_757 . . 2_757 ?
N5 W1 Mo1 N3 98.66(6) . . . 2_757 ?
N2 W1 Mo1 N3 8.88(6) 2_757 . . 2_757 ?
N2 W1 Mo1 N3 -171.12(6) . . . 2_757 ?
Cr1 W1 Mo1 N3 177(100) . . . 2_757 ?
N5 W1 Mo1 N3 98.66(6) 2_757 . . . ?
N5 W1 Mo1 N3 -81.34(6) . . . . ?
N2 W1 Mo1 N3 -171.12(6) 2_757 . . . ?
N2 W1 Mo1 N3 8.88(6) . . . . ?
Cr1 W1 Mo1 N3 -3(100) . . . . ?
N5 W1 Mo1 N6 9.93(6) 2_757 . . 2_757 ?
N5 W1 Mo1 N6 -170.07(6) . . . 2_757 ?
N2 W1 Mo1 N6 100.15(6) 2_757 . . 2_757 ?
N2 W1 Mo1 N6 -79.85(6) . . . 2_757 ?
Cr1 W1 Mo1 N6 -91(100) . . . 2_757 ?
N5 W1 Mo1 N6 -170.07(6) 2_757 . . . ?
N5 W1 Mo1 N6 9.93(6) . . . . ?
N2 W1 Mo1 N6 -79.85(6) 2_757 . . . ?
N2 W1 Mo1 N6 100.15(6) . . . . ?
Cr1 W1 Mo1 N6 89(100) . . . . ?
N5 W1 Mo1 Cl2 -79(100) 2_757 . . . ?
N5 W1 Mo1 Cl2 101(100) . . . . ?
N2 W1 Mo1 Cl2 11(100) 2_757 . . . ?
N2 W1 Mo1 Cl2 -169(100) . . . . ?
Cr1 W1 Mo1 Cl2 0(28) . . . . ?
N4 Cr1 N1 C15 -121.61(14) . . . . ?
N4 Cr1 N1 C15 75.45(14) 2_757 . . . ?
N1 Cr1 N1 C15 156.55(13) 2_757 . . . ?
Cl1 Cr1 N1 C15 -23.45(13) . . . . ?
W1 Cr1 N1 C15 156.55(13) . . . . ?
N4 Cr1 N1 C11 62.18(15) . . . . ?
N4 Cr1 N1 C11 -100.76(15) 2_757 . . . ?
N1 Cr1 N1 C11 -19.66(15) 2_757 . . . ?
Cl1 Cr1 N1 C11 160.34(14) . . . . ?
W1 Cr1 N1 C11 -19.66(14) . . . . ?
N5 W1 N2 C11 51.78(14) 2_757 . . . ?
N5 W1 N2 C11 -117.53(14) . . . . ?
N2 W1 N2 C11 -32.89(13) 2_757 . . . ?
Mo1 W1 N2 C11 147.11(13) . . . . ?
Cr1 W1 N2 C11 -32.89(13) . . . . ?
N5 W1 N2 C31 -113.31(14) 2_757 . . . ?
N5 W1 N2 C31 77.38(14) . . . . ?
N2 W1 N2 C31 162.02(14) 2_757 . . . ?
Mo1 W1 N2 C31 -17.98(14) . . . . ?
Cr1 W1 N2 C31 162.02(14) . . . . ?
W1 Mo1 N3 C35 171.19(14) . . . . ?
N3 Mo1 N3 C35 171.18(18) 2_757 . . . ?
N6 Mo1 N3 C35 -100.42(15) 2_757 . . . ?
N6 Mo1 N3 C35 82.82(15) . . . . ?
Cl2 Mo1 N3 C35 -8.81(14) . . . . ?
W1 Mo1 N3 C31 -3.23(14) . . . . ?
N3 Mo1 N3 C31 -3.23(18) 2_757 . . . ?
N6 Mo1 N3 C31 85.16(14) 2_757 . . . ?
N6 Mo1 N3 C31 -91.60(14) . . . . ?
Cl2 Mo1 N3 C31 176.77(14) . . . . ?
N4 Cr1 N4 C45 150.03(13) 2_757 . . . ?
N1 Cr1 N4 C45 -128.52(13) 2_757 . . . ?
N1 Cr1 N4 C45 67.80(13) . . . . ?
Cl1 Cr1 N4 C45 -29.97(13) . . . . ?
W1 Cr1 N4 C45 150.03(13) . . . . ?
N4 Cr1 N4 C41 -23.30(14) 2_757 . . . ?
N1 Cr1 N4 C41 58.15(15) 2_757 . . . ?
N1 Cr1 N4 C41 -105.53(15) . . . . ?
Cl1 Cr1 N4 C41 156.70(14) . . . . ?
W1 Cr1 N4 C41 -23.30(14) . . . . ?
N5 W1 N5 C61 160.54(14) 2_757 . . . ?
N2 W1 N5 C61 74.90(14) 2_757 . . . ?
N2 W1 N5 C61 -113.86(14) . . . . ?
Mo1 W1 N5 C61 -19.46(14) . . . . ?
Cr1 W1 N5 C61 160.54(14) . . . . ?
N5 W1 N5 C41 -36.39(13) 2_757 . . . ?
N2 W1 N5 C41 -122.04(14) 2_757 . . . ?
N2 W1 N5 C41 49.21(14) . . . . ?
Mo1 W1 N5 C41 143.61(13) . . . . ?
Cr1 W1 N5 C41 -36.39(13) . . . . ?
W1 Mo1 N6 C65 168.94(14) . . . . ?
N3 Mo1 N6 C65 79.31(14) 2_757 . . . ?
N3 Mo1 N6 C65 -101.51(14) . . . . ?
N6 Mo1 N6 C65 168.94(14) 2_757 . . . ?
Cl2 Mo1 N6 C65 -11.06(14) . . . . ?
W1 Mo1 N6 C61 -4.32(13) . . . . ?
N3 Mo1 N6 C61 -93.94(14) 2_757 . . . ?
N3 Mo1 N6 C61 85.24(14) . . . . ?
N6 Mo1 N6 C61 -4.32(14) 2_757 . . . ?
Cl2 Mo1 N6 C61 175.68(13) . . . . ?
C15 N1 C11 N2 -175.03(17) . . . . ?
Cr1 N1 C11 N2 1.1(2) . . . . ?
C15 N1 C11 C12 -0.7(3) . . . . ?
Cr1 N1 C11 C12 175.38(13) . . . . ?
C31 N2 C11 N1 -168.10(17) . . . . ?
W1 N2 C11 N1 27.1(2) . . . . ?
C31 N2 C11 C12 17.8(3) . . . . ?
W1 N2 C11 C12 -146.94(16) . . . . ?
N1 C11 C12 C13 0.7(3) . . . . ?
N2 C11 C12 C13 174.56(19) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C11 N1 C15 C14 -0.1(3) . . . . ?
Cr1 N1 C15 C14 -176.65(16) . . . . ?
C13 C14 C15 N1 1.0(3) . . . . ?
C35 N3 C31 N2 176.46(16) . . . . ?
Mo1 N3 C31 N2 -8.9(2) . . . . ?
C35 N3 C31 C32 -7.5(3) . . . . ?
Mo1 N3 C31 C32 167.21(14) . . . . ?
C11 N2 C31 N3 -146.78(17) . . . . ?
W1 N2 C31 N3 18.1(2) . . . . ?
C11 N2 C31 C32 37.3(3) . . . . ?
W1 N2 C31 C32 -157.76(16) . . . . ?
N3 C31 C32 C33 7.5(3) . . . . ?
N2 C31 C32 C33 -176.77(19) . . . . ?
C31 C32 C33 C34 -1.9(3) . . . . ?
C32 C33 C34 C35 -3.4(3) . . . . ?
C31 N3 C35 C34 2.1(3) . . . . ?
Mo1 N3 C35 C34 -172.47(15) . . . . ?
C33 C34 C35 N3 3.4(3) . . . . ?
C45 N4 C41 N5 -170.03(16) . . . . ?
Cr1 N4 C41 N5 3.1(2) . . . . ?
C45 N4 C41 C42 3.5(3) . . . . ?
Cr1 N4 C41 C42 176.63(13) . . . . ?
C61 N5 C41 N4 -168.47(17) . . . . ?
W1 N5 C41 N4 29.0(2) . . . . ?
C61 N5 C41 C42 18.3(3) . . . . ?
W1 N5 C41 C42 -144.26(15) . . . . ?
N4 C41 C42 C43 -3.0(3) . . . . ?
N5 C41 C42 C43 169.97(18) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C45 1.8(3) . . . . ?
C41 N4 C45 C44 -1.4(3) . . . . ?
Cr1 N4 C45 C44 -175.18(15) . . . . ?
C43 C44 C45 N4 -1.3(3) . . . . ?
C65 N6 C61 N5 177.87(16) . . . . ?
Mo1 N6 C61 N5 -8.6(2) . . . . ?
C65 N6 C61 C62 -5.8(3) . . . . ?
Mo1 N6 C61 C62 167.75(14) . . . . ?
C41 N5 C61 N6 -143.90(17) . . . . ?
W1 N5 C61 N6 18.8(2) . . . . ?
C41 N5 C61 C62 39.9(3) . . . . ?
W1 N5 C61 C62 -157.38(15) . . . . ?
N6 C61 C62 C63 5.1(3) . . . . ?
N5 C61 C62 C63 -178.89(18) . . . . ?
C61 C62 C63 C64 -0.5(3) . . . . ?
C62 C63 C64 C65 -3.1(3) . . . . ?
C61 N6 C65 C64 2.1(3) . . . . ?
Mo1 N6 C65 C64 -171.37(14) . . . . ?
C63 C64 C65 N6 2.4(3) . . . . ?
