#------------------------------------------------------------------------------
#$Date: 2017-02-15 11:47:36 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/70/4087051.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_4087051
loop_
_publ_author_name
'Wang, Baiquan'
'Zhu, Bolin'
'Xu, Shansheng'
'Zhou, Xiuzhong'
_publ_section_title
;
 Reactions of Doubly Bridged Biscyclopentadienes with Molybdenum
 (Tungsten) Carbonyl
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4842
_journal_page_last               4852
_journal_paper_doi               10.1021/om034039z
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C21 H18 Ge Mo2 O6'
_chemical_formula_weight         630.82
_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                101.361(6)
_cell_angle_beta                 94.495(6)
_cell_angle_gamma                92.575(6)
_cell_formula_units_Z            2
_cell_length_a                   9.614(3)
_cell_length_b                   10.472(4)
_cell_length_c                   11.189(4)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.44
_cell_volume                     1098.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6275
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.696178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0376
_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)+(0.0323P)²+0.1237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3161
_reflns_number_total             4423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034039z_si_002.txt
_cod_data_source_block           021105e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        1099.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4087051
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
Mo1 Mo 0.26930(5) 0.22079(4) 0.44688(4) 0.03496(14) Uani 1 1 d . . .
Mo2 Mo 0.24189(4) 0.40017(4) 0.14453(4) 0.03041(13) Uani 1 1 d . . .
Ge1 Ge 0.32970(5) 0.08972(5) 0.22953(5) 0.03486(16) Uani 1 1 d . . .
C1 C 0.2098(6) 0.0374(6) 0.4429(6) 0.0559(16) Uani 1 1 d . . .
O1 O 0.1686(6) -0.0676(4) 0.4443(5) 0.0880(17) Uani 1 1 d . . .
C2 C 0.4774(7) 0.2298(6) 0.4507(5) 0.0506(15) Uani 1 1 d . . .
O2 O 0.5963(5) 0.2419(5) 0.4588(4) 0.0746(14) Uani 1 1 d . . .
C3 C 0.3292(7) 0.2044(7) 0.6160(6) 0.0652(18) Uani 1 1 d . . .
O3 O 0.3654(6) 0.1939(6) 0.7144(5) 0.108(2) Uani 1 1 d . . .
C4 C 0.4301(6) 0.4399(5) 0.2363(5) 0.0410(13) Uani 1 1 d . . .
O4 O 0.5381(4) 0.4601(4) 0.2891(4) 0.0661(12) Uani 1 1 d . . .
C5 C 0.3291(6) 0.5334(6) 0.0577(5) 0.0429(13) Uani 1 1 d . . .
O5 O 0.3788(5) 0.6083(4) 0.0116(5) 0.0760(14) Uani 1 1 d . . .
C6 C 0.1384(6) 0.5562(5) 0.2118(5) 0.0383(12) Uani 1 1 d . . .
O6 O 0.0727(4) 0.6405(4) 0.2499(4) 0.0586(11) Uani 1 1 d . . .
C7 C 0.1945(5) 0.3788(4) 0.3317(4) 0.0293(11) Uani 1 1 d . . .
C8 C 0.0773(5) 0.2870(5) 0.3384(4) 0.0315(11) Uani 1 1 d . . .
C9 C 0.0477(5) 0.3009(5) 0.4624(5) 0.0418(13) Uani 1 1 d . . .
H9A H -0.0324 0.2597 0.4924 0.050 Uiso 1 1 calc R . .
C10 C 0.1462(6) 0.3963(5) 0.5329(5) 0.0432(14) Uani 1 1 d . . .
H10A H 0.1458 0.4314 0.6207 0.052 Uiso 1 1 calc R . .
C11 C 0.2347(5) 0.4434(5) 0.4542(5) 0.0385(13) Uani 1 1 d . . .
H11A H 0.3070 0.5147 0.4794 0.046 Uiso 1 1 calc R . .
C12 C -0.0105(5) 0.2173(5) 0.2229(5) 0.0368(12) Uani 1 1 d . . .
C13 C 0.0820(5) 0.2227(5) 0.1186(4) 0.0337(12) Uani 1 1 d . . .
C14 C 0.2227(5) 0.1749(5) 0.1131(4) 0.0345(12) Uani 1 1 d . . .
C15 C 0.2722(5) 0.2062(5) 0.0049(5) 0.0409(13) Uani 1 1 d . . .
H15A H 0.3605 0.1805 -0.0281 0.049 Uiso 1 1 calc R . .
C16 C 0.1694(6) 0.2735(6) -0.0515(5) 0.0491(15) Uani 1 1 d . . .
H16A H 0.1750 0.3020 -0.1294 0.059 Uiso 1 1 calc R . .
C17 C 0.0523(5) 0.2797(5) 0.0167(5) 0.0452(14) Uani 1 1 d . . .
H17A H -0.0371 0.3143 -0.0054 0.054 Uiso 1 1 calc R . .
C18 C -0.1397(5) 0.2965(6) 0.2099(5) 0.0503(15) Uani 1 1 d . . .
H18A H -0.1104 0.3852 0.2095 0.075 Uiso 1 1 calc R . .
H18B H -0.1949 0.2943 0.2774 0.075 Uiso 1 1 calc R . .
H18C H -0.1946 0.2594 0.1346 0.075 Uiso 1 1 calc R . .
C19 C -0.0604(6) 0.0767(5) 0.2248(6) 0.0549(17) Uani 1 1 d . . .
H19A H 0.0190 0.0252 0.2308 0.082 Uiso 1 1 calc R . .
H19B H -0.1182 0.0407 0.1509 0.082 Uiso 1 1 calc R . .
H19C H -0.1133 0.0761 0.2941 0.082 Uiso 1 1 calc R . .
C20 C 0.2803(6) -0.0985(5) 0.1762(6) 0.0598(17) Uani 1 1 d . . .
H20A H 0.3101 -0.1283 0.0961 0.090 Uiso 1 1 calc R . .
H20B H 0.1809 -0.1141 0.1738 0.090 Uiso 1 1 calc R . .
H20C H 0.3259 -0.1447 0.2327 0.090 Uiso 1 1 calc R . .
C21 C 0.5228(5) 0.1028(6) 0.1832(6) 0.0517(16) Uani 1 1 d . . .
H21A H 0.5282 0.0505 0.1032 0.077 Uiso 1 1 calc R . .
H21B H 0.5850 0.0722 0.2413 0.077 Uiso 1 1 calc R . .
H21C H 0.5492 0.1922 0.1826 0.077 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
C1 Mo1 C3 78.7(3) . .
C1 Mo1 C2 106.7(2) . .
C3 Mo1 C2 76.9(3) . .
C1 Mo1 C10 123.6(2) . .
C3 Mo1 C10 86.9(2) . .
C2 Mo1 C10 122.6(2) . .
C1 Mo1 C9 96.1(2) . .
C3 Mo1 C9 103.5(2) . .
C2 Mo1 C9 156.7(2) . .
C10 Mo1 C9 35.43(18) . .
C1 Mo1 C8 101.0(2) . .
C3 Mo1 C8 139.0(2) . .
C2 Mo1 C8 139.0(2) . .
C10 Mo1 C8 58.70(17) . .
C9 Mo1 C8 35.41(16) . .
C1 Mo1 C11 155.0(2) . .
C3 Mo1 C11 106.5(2) . .
C2 Mo1 C11 98.3(2) . .
C10 Mo1 C11 35.13(17) . .
C9 Mo1 C11 58.86(18) . .
C8 Mo1 C11 58.67(17) . .
C1 Mo1 C7 133.8(2) . .
C3 Mo1 C7 141.2(2) . .
C2 Mo1 C7 105.4(2) . .
C10 Mo1 C7 58.65(17) . .
C9 Mo1 C7 59.46(17) . .
C8 Mo1 C7 36.05(15) . .
C11 Mo1 C7 34.80(16) . .
C1 Mo1 Ge1 74.69(18) . .
C3 Mo1 Ge1 132.15(19) . .
C2 Mo1 Ge1 73.80(16) . .
C10 Mo1 Ge1 140.86(14) . .
C9 Mo1 Ge1 118.11(13) . .
C8 Mo1 Ge1 85.35(11) . .
C11 Mo1 Ge1 114.47(12) . .
C7 Mo1 Ge1 83.47(11) . .
C4 Mo2 C6 102.7(2) . .
C4 Mo2 C5 78.1(2) . .
C6 Mo2 C5 80.2(2) . .
C4 Mo2 C7 78.65(19) . .
C6 Mo2 C7 73.91(18) . .
C5 Mo2 C7 140.09(19) . .
C4 Mo2 C14 101.4(2) . .
C6 Mo2 C14 140.70(18) . .
C5 Mo2 C14 135.33(19) . .
C7 Mo2 C14 81.04(17) . .
C4 Mo2 C13 132.3(2) . .
C6 Mo2 C13 105.76(19) . .
C5 Mo2 C13 143.8(2) . .
C7 Mo2 C13 73.67(16) . .
C14 Mo2 C13 36.92(16) . .
C4 Mo2 C15 102.7(2) . .
C6 Mo2 C15 154.1(2) . .
C5 Mo2 C15 100.2(2) . .
C7 Mo2 C15 116.32(18) . .
C14 Mo2 C15 35.61(17) . .
C13 Mo2 C15 59.12(17) . .
C4 Mo2 C16 131.6(2) . .
C6 Mo2 C16 119.9(2) . .
C5 Mo2 C16 87.3(2) . .
C7 Mo2 C16 132.01(18) . .
C14 Mo2 C16 59.4(2) . .
C13 Mo2 C16 58.44(19) . .
C15 Mo2 C16 35.00(19) . .
C4 Mo2 C17 159.5(2) . .
C6 Mo2 C17 97.3(2) . .
C5 Mo2 C17 109.7(2) . .
C7 Mo2 C17 103.34(18) . .
C14 Mo2 C17 59.48(19) . .
C13 Mo2 C17 34.80(18) . .
C15 Mo2 C17 57.90(18) . .
C16 Mo2 C17 34.53(17) . .
C20 Ge1 C14 105.9(2) . .
C20 Ge1 C21 101.8(2) . .
C14 Ge1 C21 103.5(2) . .
C20 Ge1 Mo1 121.39(19) . .
C14 Ge1 Mo1 103.18(13) . .
C21 Ge1 Mo1 119.17(17) . .
O1 C1 Mo1 176.1(5) . .
O2 C2 Mo1 175.6(5) . .
O3 C3 Mo1 179.2(6) . .
O4 C4 Mo2 178.6(5) . .
O5 C5 Mo2 178.7(6) . .
O6 C6 Mo2 176.1(4) . .
C11 C7 C8 105.7(4) . .
C11 C7 Mo2 137.4(4) . .
C8 C7 Mo2 116.2(3) . .
C11 C7 Mo1 71.2(3) . .
C8 C7 Mo1 69.9(3) . .
Mo2 C7 Mo1 129.4(2) . .
C9 C8 C7 108.7(4) . .
C9 C8 C12 129.1(4) . .
C7 C8 C12 120.8(4) . .
C9 C8 Mo1 72.1(3) . .
C7 C8 Mo1 74.0(3) . .
C12 C8 Mo1 130.8(3) . .
C10 C9 C8 107.2(4) . .
C10 C9 Mo1 71.8(3) . .
C8 C9 Mo1 72.5(3) . .
C10 C9 H9A 126.2 . .
C8 C9 H9A 126.2 . .
Mo1 C9 H9A 126.2 . .
C11 C10 C9 109.1(4) . .
C11 C10 Mo1 73.8(3) . .
C9 C10 Mo1 72.7(3) . .
C11 C10 H10A 125.2 . .
C9 C10 H10A 125.2 . .
Mo1 C10 H10A 125.2 . .
C10 C11 C7 109.2(4) . .
C10 C11 Mo1 71.1(3) . .
C7 C11 Mo1 74.0(3) . .
C10 C11 H11A 125.3 . .
C7 C11 H11A 125.3 . .
Mo1 C11 H11A 125.3 . .
C8 C12 C13 105.1(4) . .
C8 C12 C19 114.3(5) . .
C13 C12 C19 111.5(4) . .
C8 C12 C18 106.8(4) . .
C13 C12 C18 110.6(5) . .
C19 C12 C18 108.3(4) . .
C17 C13 C14 108.2(4) . .
C17 C13 C12 126.9(5) . .
C14 C13 C12 124.7(5) . .
C17 C13 Mo2 74.9(3) . .
C14 C13 Mo2 71.4(3) . .
C12 C13 Mo2 116.8(3) . .
C15 C14 C13 105.5(5) . .
C15 C14 Ge1 125.3(4) . .
C13 C14 Ge1 129.1(4) . .
C15 C14 Mo2 73.7(3) . .
C13 C14 Mo2 71.7(3) . .
Ge1 C14 Mo2 118.2(2) . .
C16 C15 C14 109.1(5) . .
C16 C15 Mo2 73.0(3) . .
C14 C15 Mo2 70.7(3) . .
C16 C15 H15A 125.4 . .
C14 C15 H15A 125.4 . .
Mo2 C15 H15A 125.4 . .
C17 C16 C15 108.2(5) . .
C17 C16 Mo2 73.1(3) . .
C15 C16 Mo2 72.0(3) . .
C17 C16 H16A 125.7 . .
C15 C16 H16A 125.7 . .
Mo2 C16 H16A 125.7 . .
C13 C17 C16 108.8(5) . .
C13 C17 Mo2 70.3(3) . .
C16 C17 Mo2 72.3(3) . .
C13 C17 H17A 125.6 . .
C16 C17 H17A 125.6 . .
Mo2 C17 H17A 125.6 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19A 109.5 . .
C12 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C12 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Ge1 C20 H20A 109.5 . .
Ge1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Ge1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Ge1 C21 H21A 109.5 . .
Ge1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Ge1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 1.970(6) .
Mo1 C3 1.977(7) .
Mo1 C2 1.995(6) .
Mo1 C10 2.320(5) .
Mo1 C9 2.331(5) .
Mo1 C8 2.336(5) .
Mo1 C11 2.356(5) .
Mo1 C7 2.391(5) .
Mo1 Ge1 2.6671(10) .
Mo2 C4 1.994(6) .
Mo2 C6 2.001(6) .
Mo2 C5 2.037(6) .
Mo2 C7 2.229(5) .
Mo2 C14 2.312(5) .
Mo2 C13 2.316(5) .
Mo2 C15 2.351(5) .
Mo2 C16 2.364(5) .
Mo2 C17 2.374(5) .
Ge1 C20 1.968(5) .
Ge1 C14 1.970(5) .
Ge1 C21 1.972(5) .
C1 O1 1.155(7) .
C2 O2 1.139(7) .
C3 O3 1.156(7) .
C4 O4 1.143(6) .
C5 O5 1.128(6) .
C6 O6 1.142(6) .
C7 C11 1.420(6) .
C7 C8 1.464(6) .
C8 C9 1.420(7) .
C8 C12 1.522(7) .
C9 C10 1.415(7) .
C9 H9A 0.9800 .
C10 C11 1.411(7) .
C10 H10A 0.9800 .
C11 H11A 0.9800 .
C12 C13 1.530(7) .
C12 C19 1.533(7) .
C12 C18 1.538(7) .
C13 C17 1.404(7) .
C13 C14 1.465(7) .
C14 C15 1.426(7) .
C15 C16 1.417(8) .
C15 H15A 0.9800 .
C16 C17 1.406(7) .
C16 H16A 0.9800 .
C17 H17A 0.9800 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
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
C1 Mo1 Ge1 C20 3.5(3) . . . .
C3 Mo1 Ge1 C20 62.0(4) . . . .
C2 Mo1 Ge1 C20 116.4(3) . . . .
C10 Mo1 Ge1 C20 -121.5(3) . . . .
C9 Mo1 Ge1 C20 -85.3(3) . . . .
C8 Mo1 Ge1 C20 -99.3(3) . . . .
C11 Mo1 Ge1 C20 -151.7(3) . . . .
C7 Mo1 Ge1 C20 -135.4(2) . . . .
C1 Mo1 Ge1 C14 121.7(2) . . . .
C3 Mo1 Ge1 C14 -179.8(3) . . . .
C2 Mo1 Ge1 C14 -125.4(2) . . . .
C10 Mo1 Ge1 C14 -3.3(3) . . . .
C9 Mo1 Ge1 C14 32.9(2) . . . .
C8 Mo1 Ge1 C14 18.93(18) . . . .
C11 Mo1 Ge1 C14 -33.5(2) . . . .
C7 Mo1 Ge1 C14 -17.26(18) . . . .
C1 Mo1 Ge1 C21 -124.4(3) . . . .
C3 Mo1 Ge1 C21 -65.9(4) . . . .
C2 Mo1 Ge1 C21 -11.5(3) . . . .
C10 Mo1 Ge1 C21 110.6(3) . . . .
C9 Mo1 Ge1 C21 146.8(3) . . . .
C8 Mo1 Ge1 C21 132.8(2) . . . .
C11 Mo1 Ge1 C21 80.4(3) . . . .
C7 Mo1 Ge1 C21 96.6(2) . . . .
C3 Mo1 C1 O1 76(9) . . . .
C2 Mo1 C1 O1 148(9) . . . .
C10 Mo1 C1 O1 -3(9) . . . .
C9 Mo1 C1 O1 -27(9) . . . .
C8 Mo1 C1 O1 -62(9) . . . .
C11 Mo1 C1 O1 -29(10) . . . .
C7 Mo1 C1 O1 -80(9) . . . .
Ge1 Mo1 C1 O1 -144(9) . . . .
C1 Mo1 C2 O2 -133(7) . . . .
C3 Mo1 C2 O2 -60(7) . . . .
C10 Mo1 C2 O2 18(7) . . . .
C9 Mo1 C2 O2 34(8) . . . .
C8 Mo1 C2 O2 96(7) . . . .
C11 Mo1 C2 O2 46(7) . . . .
C7 Mo1 C2 O2 80(7) . . . .
Ge1 Mo1 C2 O2 159(7) . . . .
C1 Mo1 C3 O3 74(60) . . . .
C2 Mo1 C3 O3 -36(60) . . . .
C10 Mo1 C3 O3 -161(60) . . . .
C9 Mo1 C3 O3 168(100) . . . .
C8 Mo1 C3 O3 168(100) . . . .
C11 Mo1 C3 O3 -131(60) . . . .
C7 Mo1 C3 O3 -135(60) . . . .
Ge1 Mo1 C3 O3 17(60) . . . .
C6 Mo2 C4 O4 142(20) . . . .
C5 Mo2 C4 O4 -142(20) . . . .
C7 Mo2 C4 O4 71(20) . . . .
C14 Mo2 C4 O4 -7(20) . . . .
C13 Mo2 C4 O4 16(20) . . . .
C15 Mo2 C4 O4 -44(20) . . . .
C16 Mo2 C4 O4 -66(20) . . . .
C17 Mo2 C4 O4 -27(20) . . . .
C4 Mo2 C5 O5 -32(21) . . . .
C6 Mo2 C5 O5 73(21) . . . .
C7 Mo2 C5 O5 23(21) . . . .
C14 Mo2 C5 O5 -126(21) . . . .
C13 Mo2 C5 O5 176(100) . . . .
C15 Mo2 C5 O5 -133(21) . . . .
C16 Mo2 C5 O5 -166(21) . . . .
C17 Mo2 C5 O5 167(21) . . . .
C4 Mo2 C6 O6 -142(7) . . . .
C5 Mo2 C6 O6 143(7) . . . .
C7 Mo2 C6 O6 -68(7) . . . .
C14 Mo2 C6 O6 -15(7) . . . .
C13 Mo2 C6 O6 -1(7) . . . .
C15 Mo2 C6 O6 50(7) . . . .
C16 Mo2 C6 O6 62(7) . . . .
C17 Mo2 C6 O6 34(7) . . . .
C4 Mo2 C7 C11 39.9(5) . . . .
C6 Mo2 C7 C11 -67.1(5) . . . .
C5 Mo2 C7 C11 -15.5(7) . . . .
C14 Mo2 C7 C11 143.5(5) . . . .
C13 Mo2 C7 C11 -179.4(6) . . . .
C15 Mo2 C7 C11 138.5(5) . . . .
C16 Mo2 C7 C11 176.8(5) . . . .
C17 Mo2 C7 C11 -161.0(5) . . . .
C4 Mo2 C7 C8 -151.1(4) . . . .
C6 Mo2 C7 C8 101.9(4) . . . .
C5 Mo2 C7 C8 153.5(3) . . . .
C14 Mo2 C7 C8 -47.5(3) . . . .
C13 Mo2 C7 C8 -10.4(3) . . . .
C15 Mo2 C7 C8 -52.5(4) . . . .
C16 Mo2 C7 C8 -14.2(5) . . . .
C17 Mo2 C7 C8 8.0(4) . . . .
C4 Mo2 C7 Mo1 -66.3(3) . . . .
C6 Mo2 C7 Mo1 -173.3(3) . . . .
C5 Mo2 C7 Mo1 -121.7(3) . . . .
C14 Mo2 C7 Mo1 37.3(2) . . . .
C13 Mo2 C7 Mo1 74.4(3) . . . .
C15 Mo2 C7 Mo1 32.3(3) . . . .
C16 Mo2 C7 Mo1 70.6(3) . . . .
C17 Mo2 C7 Mo1 92.8(3) . . . .
C1 Mo1 C7 C11 145.0(3) . . . .
C3 Mo1 C7 C11 5.7(5) . . . .
C2 Mo1 C7 C11 -82.4(3) . . . .
C10 Mo1 C7 C11 36.7(3) . . . .
C9 Mo1 C7 C11 78.3(3) . . . .
C8 Mo1 C7 C11 115.4(4) . . . .
Ge1 Mo1 C7 C11 -153.5(3) . . . .
C1 Mo1 C7 C8 29.6(4) . . . .
C3 Mo1 C7 C8 -109.7(4) . . . .
C2 Mo1 C7 C8 162.2(3) . . . .
C10 Mo1 C7 C8 -78.7(3) . . . .
C9 Mo1 C7 C8 -37.1(3) . . . .
C11 Mo1 C7 C8 -115.4(4) . . . .
Ge1 Mo1 C7 C8 91.1(2) . . . .
C1 Mo1 C7 Mo2 -78.3(4) . . . .
C3 Mo1 C7 Mo2 142.3(4) . . . .
C2 Mo1 C7 Mo2 54.3(3) . . . .
C10 Mo1 C7 Mo2 173.4(3) . . . .
C9 Mo1 C7 Mo2 -145.1(3) . . . .
C8 Mo1 C7 Mo2 -108.0(4) . . . .
C11 Mo1 C7 Mo2 136.6(4) . . . .
Ge1 Mo1 C7 Mo2 -16.9(2) . . . .
C11 C7 C8 C9 1.6(6) . . . .
Mo2 C7 C8 C9 -170.7(3) . . . .
Mo1 C7 C8 C9 64.3(4) . . . .
C11 C7 C8 C12 169.0(4) . . . .
Mo2 C7 C8 C12 -3.3(6) . . . .
Mo1 C7 C8 C12 -128.3(4) . . . .
C11 C7 C8 Mo1 -62.7(3) . . . .
Mo2 C7 C8 Mo1 125.0(3) . . . .
C1 Mo1 C8 C9 85.1(3) . . . .
C3 Mo1 C8 C9 -0.3(5) . . . .
C2 Mo1 C8 C9 -142.9(3) . . . .
C10 Mo1 C8 C9 -37.8(3) . . . .
C11 Mo1 C8 C9 -79.1(3) . . . .
C7 Mo1 C8 C9 -116.3(4) . . . .
Ge1 Mo1 C8 C9 158.5(3) . . . .
C1 Mo1 C8 C7 -158.7(3) . . . .
C3 Mo1 C8 C7 116.0(4) . . . .
C2 Mo1 C8 C7 -26.7(4) . . . .
C10 Mo1 C8 C7 78.5(3) . . . .
C9 Mo1 C8 C7 116.3(4) . . . .
C11 Mo1 C8 C7 37.1(2) . . . .
Ge1 Mo1 C8 C7 -85.3(2) . . . .
C1 Mo1 C8 C12 -41.6(5) . . . .
C3 Mo1 C8 C12 -126.9(5) . . . .
C2 Mo1 C8 C12 90.4(5) . . . .
C10 Mo1 C8 C12 -164.4(5) . . . .
C9 Mo1 C8 C12 -126.7(6) . . . .
C11 Mo1 C8 C12 154.2(5) . . . .
C7 Mo1 C8 C12 117.1(5) . . . .
Ge1 Mo1 C8 C12 31.8(4) . . . .
C7 C8 C9 C10 -1.6(6) . . . .
C12 C8 C9 C10 -167.7(5) . . . .
Mo1 C8 C9 C10 63.9(4) . . . .
C7 C8 C9 Mo1 -65.5(3) . . . .
C12 C8 C9 Mo1 128.4(5) . . . .
C1 Mo1 C9 C10 144.1(3) . . . .
C3 Mo1 C9 C10 64.3(4) . . . .
C2 Mo1 C9 C10 -23.9(7) . . . .
C8 Mo1 C9 C10 -115.5(4) . . . .
C11 Mo1 C9 C10 -36.9(3) . . . .
C7 Mo1 C9 C10 -77.7(3) . . . .
Ge1 Mo1 C9 C10 -140.0(3) . . . .
C1 Mo1 C9 C8 -100.4(3) . . . .
C3 Mo1 C9 C8 179.8(3) . . . .
C2 Mo1 C9 C8 91.6(6) . . . .
C10 Mo1 C9 C8 115.5(4) . . . .
C11 Mo1 C9 C8 78.5(3) . . . .
C7 Mo1 C9 C8 37.8(3) . . . .
Ge1 Mo1 C9 C8 -24.5(3) . . . .
C8 C9 C10 C11 1.1(6) . . . .
Mo1 C9 C10 C11 65.4(4) . . . .
C8 C9 C10 Mo1 -64.3(4) . . . .
C1 Mo1 C10 C11 -161.0(3) . . . .
C3 Mo1 C10 C11 124.7(4) . . . .
C2 Mo1 C10 C11 52.5(4) . . . .
C9 Mo1 C10 C11 -116.6(5) . . . .
C8 Mo1 C10 C11 -78.9(3) . . . .
C7 Mo1 C10 C11 -36.4(3) . . . .
Ge1 Mo1 C10 C11 -52.7(4) . . . .
C1 Mo1 C10 C9 -44.4(4) . . . .
C3 Mo1 C10 C9 -118.7(4) . . . .
C2 Mo1 C10 C9 169.1(3) . . . .
C8 Mo1 C10 C9 37.7(3) . . . .
C11 Mo1 C10 C9 116.6(5) . . . .
C7 Mo1 C10 C9 80.2(3) . . . .
Ge1 Mo1 C10 C9 63.9(4) . . . .
C9 C10 C11 C7 -0.1(6) . . . .
Mo1 C10 C11 C7 64.6(4) . . . .
C9 C10 C11 Mo1 -64.7(4) . . . .
C8 C7 C11 C10 -0.9(6) . . . .
Mo2 C7 C11 C10 168.8(4) . . . .
Mo1 C7 C11 C10 -62.8(4) . . . .
C8 C7 C11 Mo1 61.8(3) . . . .
Mo2 C7 C11 Mo1 -128.4(5) . . . .
C1 Mo1 C11 C10 39.7(7) . . . .
C3 Mo1 C11 C10 -58.9(4) . . . .
C2 Mo1 C11 C10 -137.5(3) . . . .
C9 Mo1 C11 C10 37.3(3) . . . .
C8 Mo1 C11 C10 78.9(3) . . . .
C7 Mo1 C11 C10 117.4(4) . . . .
Ge1 Mo1 C11 C10 146.5(3) . . . .
C1 Mo1 C11 C7 -77.7(6) . . . .
C3 Mo1 C11 C7 -176.3(3) . . . .
C2 Mo1 C11 C7 105.0(3) . . . .
C10 Mo1 C11 C7 -117.4(4) . . . .
C9 Mo1 C11 C7 -80.2(3) . . . .
C8 Mo1 C11 C7 -38.5(3) . . . .
Ge1 Mo1 C11 C7 29.1(3) . . . .
C9 C8 C12 C13 -174.1(5) . . . .
C7 C8 C12 C13 21.3(6) . . . .
Mo1 C8 C12 C13 -73.8(5) . . . .
C9 C8 C12 C19 -51.5(7) . . . .
C7 C8 C12 C19 143.9(5) . . . .
Mo1 C8 C12 C19 48.7(6) . . . .
C9 C8 C12 C18 68.3(7) . . . .
C7 C8 C12 C18 -96.3(5) . . . .
Mo1 C8 C12 C18 168.6(4) . . . .
C8 C12 C13 C17 -120.7(5) . . . .
C19 C12 C13 C17 114.9(6) . . . .
C18 C12 C13 C17 -5.7(7) . . . .
C8 C12 C13 C14 55.3(6) . . . .
C19 C12 C13 C14 -69.1(6) . . . .
C18 C12 C13 C14 170.3(4) . . . .
C8 C12 C13 Mo2 -29.9(5) . . . .
C19 C12 C13 Mo2 -154.3(4) . . . .
C18 C12 C13 Mo2 85.1(4) . . . .
C4 Mo2 C13 C17 -155.5(3) . . . .
C6 Mo2 C13 C17 79.9(3) . . . .
C5 Mo2 C13 C17 -15.0(5) . . . .
C7 Mo2 C13 C17 147.4(3) . . . .
C14 Mo2 C13 C17 -115.7(4) . . . .
C15 Mo2 C13 C17 -77.0(3) . . . .
C16 Mo2 C13 C17 -35.9(3) . . . .
C4 Mo2 C13 C14 -39.9(4) . . . .
C6 Mo2 C13 C14 -164.4(3) . . . .
C5 Mo2 C13 C14 100.7(4) . . . .
C7 Mo2 C13 C14 -96.9(3) . . . .
C15 Mo2 C13 C14 38.6(3) . . . .
C16 Mo2 C13 C14 79.8(3) . . . .
C17 Mo2 C13 C14 115.7(4) . . . .
C4 Mo2 C13 C12 80.4(4) . . . .
C6 Mo2 C13 C12 -44.2(4) . . . .
C5 Mo2 C13 C12 -139.1(4) . . . .
C7 Mo2 C13 C12 23.3(4) . . . .
C14 Mo2 C13 C12 120.2(5) . . . .
C15 Mo2 C13 C12 158.9(5) . . . .
C16 Mo2 C13 C12 -160.0(5) . . . .
C17 Mo2 C13 C12 -124.1(5) . . . .
C17 C13 C14 C15 -0.1(5) . . . .
C12 C13 C14 C15 -176.7(4) . . . .
Mo2 C13 C14 C15 -66.5(3) . . . .
C17 C13 C14 Ge1 178.2(3) . . . .
C12 C13 C14 Ge1 1.5(7) . . . .
Mo2 C13 C14 Ge1 111.8(4) . . . .
C17 C13 C14 Mo2 66.4(3) . . . .
C12 C13 C14 Mo2 -110.3(4) . . . .
C20 Ge1 C14 C15 -92.9(4) . . . .
C21 Ge1 C14 C15 13.8(4) . . . .
Mo1 Ge1 C14 C15 138.6(4) . . . .
C20 Ge1 C14 C13 89.2(4) . . . .
C21 Ge1 C14 C13 -164.2(4) . . . .
Mo1 Ge1 C14 C13 -39.3(4) . . . .
C20 Ge1 C14 Mo2 177.8(2) . . . .
C21 Ge1 C14 Mo2 -75.6(3) . . . .
Mo1 Ge1 C14 Mo2 49.3(2) . . . .
C4 Mo2 C14 C15 -95.9(3) . . . .
C6 Mo2 C14 C15 137.2(3) . . . .
C5 Mo2 C14 C15 -11.4(4) . . . .
C7 Mo2 C14 C15 -172.3(3) . . . .
C13 Mo2 C14 C15 113.0(4) . . . .
C16 Mo2 C14 C15 36.0(3) . . . .
C17 Mo2 C14 C15 76.3(3) . . . .
C4 Mo2 C14 C13 151.1(3) . . . .
C6 Mo2 C14 C13 24.2(4) . . . .
C5 Mo2 C14 C13 -124.4(3) . . . .
C7 Mo2 C14 C13 74.7(3) . . . .
C15 Mo2 C14 C13 -113.0(4) . . . .
C16 Mo2 C14 C13 -77.0(3) . . . .
C17 Mo2 C14 C13 -36.7(3) . . . .
C4 Mo2 C14 Ge1 25.9(3) . . . .
C6 Mo2 C14 Ge1 -101.0(3) . . . .
C5 Mo2 C14 Ge1 110.4(3) . . . .
C7 Mo2 C14 Ge1 -50.5(2) . . . .
C13 Mo2 C14 Ge1 -125.2(4) . . . .
C15 Mo2 C14 Ge1 121.8(4) . . . .
C16 Mo2 C14 Ge1 157.8(3) . . . .
C17 Mo2 C14 Ge1 -161.9(3) . . . .
C13 C14 C15 C16 1.8(5) . . . .
Ge1 C14 C15 C16 -176.6(3) . . . .
Mo2 C14 C15 C16 -63.3(4) . . . .
C13 C14 C15 Mo2 65.1(3) . . . .
Ge1 C14 C15 Mo2 -113.3(3) . . . .
C4 Mo2 C15 C16 -150.0(3) . . . .
C6 Mo2 C15 C16 18.4(6) . . . .
C5 Mo2 C15 C16 -70.1(4) . . . .
C7 Mo2 C15 C16 126.5(3) . . . .
C14 Mo2 C15 C16 118.0(4) . . . .
C13 Mo2 C15 C16 77.9(3) . . . .
C17 Mo2 C15 C16 36.9(3) . . . .
C4 Mo2 C15 C14 91.9(3) . . . .
C6 Mo2 C15 C14 -99.6(5) . . . .
C5 Mo2 C15 C14 171.9(3) . . . .
C7 Mo2 C15 C14 8.5(3) . . . .
C13 Mo2 C15 C14 -40.1(3) . . . .
C16 Mo2 C15 C14 -118.0(4) . . . .
C17 Mo2 C15 C14 -81.1(3) . . . .
C14 C15 C16 C17 -2.8(6) . . . .
Mo2 C15 C16 C17 -64.7(4) . . . .
C14 C15 C16 Mo2 61.9(3) . . . .
C4 Mo2 C16 C17 156.9(3) . . . .
C6 Mo2 C16 C17 -54.6(4) . . . .
C5 Mo2 C16 C17 -131.7(4) . . . .
C7 Mo2 C16 C17 40.4(5) . . . .
C14 Mo2 C16 C17 79.5(4) . . . .
C13 Mo2 C16 C17 36.2(3) . . . .
C15 Mo2 C16 C17 116.2(5) . . . .
C4 Mo2 C16 C15 40.7(4) . . . .
C6 Mo2 C16 C15 -170.8(3) . . . .
C5 Mo2 C16 C15 112.1(3) . . . .
C7 Mo2 C16 C15 -75.8(4) . . . .
C14 Mo2 C16 C15 -36.7(3) . . . .
C13 Mo2 C16 C15 -80.0(4) . . . .
C17 Mo2 C16 C15 -116.2(5) . . . .
C14 C13 C17 C16 -1.6(6) . . . .
C12 C13 C17 C16 174.9(4) . . . .
Mo2 C13 C17 C16 62.5(4) . . . .
C14 C13 C17 Mo2 -64.1(3) . . . .
C12 C13 C17 Mo2 112.4(5) . . . .
C15 C16 C17 C13 2.7(6) . . . .
Mo2 C16 C17 C13 -61.2(4) . . . .
C15 C16 C17 Mo2 63.9(4) . . . .
C4 Mo2 C17 C13 61.2(7) . . . .
C6 Mo2 C17 C13 -107.2(3) . . . .
C5 Mo2 C17 C13 170.7(3) . . . .
C7 Mo2 C17 C13 -32.1(3) . . . .
C14 Mo2 C17 C13 38.9(3) . . . .
C15 Mo2 C17 C13 80.8(3) . . . .
C16 Mo2 C17 C13 118.3(5) . . . .
C4 Mo2 C17 C16 -57.0(7) . . . .
C6 Mo2 C17 C16 134.6(4) . . . .
C5 Mo2 C17 C16 52.4(4) . . . .
C7 Mo2 C17 C16 -150.3(4) . . . .
C14 Mo2 C17 C16 -79.3(4) . . . .
C13 Mo2 C17 C16 -118.3(5) . . . .
C15 Mo2 C17 C16 -37.4(3) . . . .
