#------------------------------------------------------------------------------
#$Date: 2017-02-15 11:47:36 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/70/4087049.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_4087049
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            'C22 H18 O6 W2'
_chemical_formula_weight         746.06
_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                90.00
_cell_angle_beta                 114.273(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.915(9)
_cell_length_b                   10.500(6)
_cell_length_c                   15.413(9)
_cell_measurement_reflns_used    730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.68
_cell_volume                     2053(2)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11554
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    11.235
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.329033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.315
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0404
_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)+(0.0107P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                2761
_reflns_number_total             4164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034039z_si_002.txt
_cod_data_source_block           030413a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4087049
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_assembly
_atom_site_disorder_group
W1 W 0.24003(3) 0.57698(3) 0.18807(3) 0.02668(12) Uani 1 1 d . . .
W2 W 0.18328(3) 0.50622(4) 0.36061(3) 0.02663(11) Uani 1 1 d . . .
C1 C 0.1322(8) 0.7039(10) 0.1794(7) 0.040(3) Uani 1 1 d . . .
O1 O 0.0685(6) 0.7832(7) 0.1671(6) 0.062(2) Uani 1 1 d . . .
C2 C 0.2899(8) 0.7311(10) 0.1497(7) 0.038(3) Uani 1 1 d . . .
O2 O 0.3214(6) 0.8241(6) 0.1286(5) 0.055(2) Uani 1 1 d . . .
C3 C 0.3667(8) 0.6181(9) 0.3034(7) 0.038(3) Uani 1 1 d . . .
O3 O 0.4454(6) 0.6426(7) 0.3657(5) 0.063(2) Uani 1 1 d . . .
C4 C 0.0475(8) 0.5108(8) 0.2499(7) 0.033(2) Uani 1 1 d . . .
O4 O -0.0354(5) 0.5069(7) 0.1864(5) 0.058(2) Uani 1 1 d . . .
C5 C 0.2394(9) 0.6843(10) 0.3937(7) 0.048(3) Uani 1 1 d . . .
O5 O 0.2676(7) 0.7850(7) 0.4171(6) 0.073(3) Uani 1 1 d . . .
C6 C 0.0906(9) 0.5785(10) 0.4150(8) 0.048(3) Uani 1 1 d . . .
O6 O 0.0345(7) 0.6235(8) 0.4454(6) 0.083(3) Uani 1 1 d . . .
C7 C 0.2620(7) 0.3552(8) 0.1865(6) 0.025(2) Uani 1 1 d . . .
C8 C 0.1527(7) 0.3843(8) 0.1263(6) 0.032(2) Uani 1 1 d . . .
H8 H 0.0947 0.3584 0.1372 0.038 Uiso 1 1 calc R . .
C9 C 0.1490(9) 0.4582(9) 0.0489(7) 0.045(3) Uani 1 1 d . . .
H9 H 0.0882 0.4898 0.0003 0.055 Uiso 1 1 calc R . .
C10 C 0.2505(9) 0.4759(9) 0.0569(7) 0.042(3) Uani 1 1 d . . .
H10 H 0.2693 0.5221 0.0148 0.050 Uiso 1 1 calc R . .
C11 C 0.3223(8) 0.4121(8) 0.1402(7) 0.034(2) Uani 1 1 d . . .
H11 H 0.3951 0.4081 0.1608 0.041 Uiso 1 1 calc R . .
C12 C 0.2987(6) 0.2650(8) 0.2699(6) 0.024(2) Uani 1 1 d . . .
C13 C 0.2731(7) 0.3147(8) 0.3511(6) 0.026(2) Uani 1 1 d . . .
C14 C 0.3399(7) 0.3896(9) 0.4313(7) 0.036(3) Uani 1 1 d . . .
H14 H 0.4036 0.4267 0.4391 0.043 Uiso 1 1 calc R . .
C15 C 0.2922(8) 0.3970(9) 0.4963(7) 0.040(3) Uani 1 1 d . . .
H15 H 0.3202 0.4379 0.5550 0.048 Uiso 1 1 calc R . .
C16 C 0.1951(8) 0.3322(8) 0.4572(7) 0.038(3) Uani 1 1 d . . .
H16 H 0.1466 0.3242 0.4841 0.046 Uiso 1 1 calc R . .
C17 C 0.1857(8) 0.2821(9) 0.3696(7) 0.037(3) Uani 1 1 d . . .
H17 H 0.1290 0.2337 0.3293 0.044 Uiso 1 1 calc R . .
C18 C 0.2476(7) 0.1345(8) 0.2358(7) 0.035(2) Uani 1 1 d . . .
H18A H 0.1722 0.1424 0.2172 0.041 Uiso 1 1 calc R . .
H18B H 0.2581 0.1107 0.1795 0.041 Uiso 1 1 calc R . .
C19 C 0.2888(9) 0.0287(8) 0.3080(8) 0.047(3) Uani 1 1 d . . .
H19A H 0.2561 -0.0510 0.2789 0.056 Uiso 1 1 calc R . .
H19B H 0.2697 0.0457 0.3608 0.056 Uiso 1 1 calc R . .
C20 C 0.4082(8) 0.0159(9) 0.3454(8) 0.053(3) Uani 1 1 d . . .
H20A H 0.4331 -0.0470 0.3960 0.064 Uiso 1 1 calc R . .
H20B H 0.4272 -0.0125 0.2947 0.064 Uiso 1 1 calc R . .
C21 C 0.4596(8) 0.1436(10) 0.3830(8) 0.050(3) Uani 1 1 d . . .
H21A H 0.5355 0.1354 0.4054 0.060 Uiso 1 1 calc R . .
H21B H 0.4444 0.1687 0.4366 0.060 Uiso 1 1 calc R . .
C22 C 0.4198(7) 0.2476(9) 0.3058(7) 0.035(2) Uani 1 1 d . . .
H22A H 0.4368 0.2240 0.2529 0.041 Uiso 1 1 calc R . .
H22B H 0.4549 0.3274 0.3317 0.041 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'
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
C2 W1 C3 78.1(4) . .
C2 W1 C1 76.9(4) . .
C3 W1 C1 106.7(4) . .
C2 W1 C10 87.6(4) . .
C3 W1 C10 121.9(4) . .
C1 W1 C10 124.4(4) . .
C2 W1 C7 139.2(4) . .
C3 W1 C7 98.9(3) . .
C1 W1 C7 140.2(3) . .
C10 W1 C7 59.2(3) . .
C2 W1 C8 141.5(4) . .
C3 W1 C8 132.5(3) . .
C1 W1 C8 107.6(4) . .
C10 W1 C8 57.7(3) . .
C7 W1 C8 36.0(3) . .
C2 W1 C9 106.8(4) . .
C3 W1 C9 152.4(4) . .
C1 W1 C9 100.8(4) . .
C10 W1 C9 34.2(3) . .
C7 W1 C9 59.2(3) . .
C8 W1 C9 34.8(3) . .
C2 W1 C11 103.7(4) . .
C3 W1 C11 94.2(4) . .
C1 W1 C11 158.6(4) . .
C10 W1 C11 35.4(3) . .
C7 W1 C11 35.6(3) . .
C8 W1 C11 58.5(3) . .
C9 W1 C11 58.2(3) . .
C2 W1 W2 134.1(3) . .
C3 W1 W2 74.5(3) . .
C1 W1 W2 76.6(3) . .
C10 W1 W2 138.3(2) . .
C7 W1 W2 81.6(2) . .
C8 W1 W2 82.6(2) . .
C9 W1 W2 114.6(3) . .
C11 W1 W2 114.4(2) . .
C4 W2 C6 78.1(4) . .
C4 W2 C5 109.5(4) . .
C6 W2 C5 77.7(4) . .
C4 W2 C16 111.5(4) . .
C6 W2 C16 85.2(4) . .
C5 W2 C16 130.7(4) . .
C4 W2 C15 146.8(4) . .
C6 W2 C15 96.1(4) . .
C5 W2 C15 100.9(4) . .
C16 W2 C15 35.3(3) . .
C4 W2 C14 143.0(4) . .
C6 W2 C14 130.9(4) . .
C5 W2 C14 100.3(4) . .
C16 W2 C14 58.8(3) . .
C15 W2 C14 35.3(3) . .
C4 W2 C17 93.5(3) . .
C6 W2 C17 111.0(4) . .
C5 W2 C17 156.8(4) . .
C16 W2 C17 34.9(3) . .
C15 W2 C17 57.6(3) . .
C14 W2 C17 57.5(3) . .
C4 W2 C13 107.9(3) . .
C6 W2 C13 143.2(4) . .
C5 W2 C13 129.5(4) . .
C16 W2 C13 58.6(3) . .
C15 W2 C13 58.5(3) . .
C14 W2 C13 35.2(3) . .
C17 W2 C13 34.2(3) . .
C4 W2 W1 75.3(3) . .
C6 W2 W1 134.9(3) . .
C5 W2 W1 77.8(3) . .
C16 W2 W1 138.5(2) . .
C15 W2 W1 125.4(3) . .
C14 W2 W1 90.5(2) . .
C17 W2 W1 106.4(2) . .
C13 W2 W1 80.2(2) . .
O1 C1 W1 174.1(9) . .
O2 C2 W1 178.6(9) . .
O3 C3 W1 174.0(9) . .
O4 C4 W2 175.6(8) . .
O5 C5 W2 174.9(10) . .
O6 C6 W2 178.3(10) . .
C11 C7 C8 105.5(8) . .
C11 C7 C12 128.5(8) . .
C8 C7 C12 125.2(8) . .
C11 C7 W1 72.4(5) . .
C8 C7 W1 72.0(5) . .
C12 C7 W1 127.9(6) . .
C9 C8 C7 108.8(9) . .
C9 C8 W1 72.6(5) . .
C7 C8 W1 72.0(5) . .
C9 C8 H8 125.6 . .
C7 C8 H8 125.6 . .
W1 C8 H8 121.4 . .
C10 C9 C8 108.6(9) . .
C10 C9 W1 72.5(6) . .
C8 C9 W1 72.5(5) . .
C10 C9 H9 125.7 . .
C8 C9 H9 125.7 . .
W1 C9 H9 121.0 . .
C9 C10 C11 109.2(8) . .
C9 C10 W1 73.3(5) . .
C11 C10 W1 72.9(5) . .
C9 C10 H10 125.4 . .
C11 C10 H10 125.4 . .
W1 C10 H10 120.1 . .
C10 C11 C7 107.8(8) . .
C10 C11 W1 71.7(5) . .
C7 C11 W1 72.0(5) . .
C10 C11 H11 126.1 . .
C7 C11 H11 126.1 . .
W1 C11 H11 121.9 . .
C7 C12 C13 111.9(7) . .
C7 C12 C18 108.8(7) . .
C13 C12 C18 110.8(7) . .
C7 C12 C22 108.4(7) . .
C13 C12 C22 109.4(7) . .
C18 C12 C22 107.4(7) . .
C17 C13 C14 105.5(8) . .
C17 C13 C12 126.7(8) . .
C14 C13 C12 127.2(8) . .
C17 C13 W2 71.1(5) . .
C14 C13 W2 70.1(5) . .
C12 C13 W2 129.6(5) . .
C15 C14 C13 108.3(9) . .
C15 C14 W2 71.5(5) . .
C13 C14 W2 74.7(5) . .
C15 C14 H14 125.9 . .
C13 C14 H14 125.9 . .
W2 C14 H14 119.8 . .
C16 C15 C14 108.5(9) . .
C16 C15 W2 72.3(5) . .
C14 C15 W2 73.2(5) . .
C16 C15 H15 125.7 . .
C14 C15 H15 125.7 . .
W2 C15 H15 120.4 . .
C17 C16 C15 106.6(9) . .
C17 C16 W2 74.0(5) . .
C15 C16 W2 72.3(5) . .
C17 C16 H16 126.7 . .
C15 C16 H16 126.7 . .
W2 C16 H16 119.0 . .
C13 C17 C16 111.1(9) . .
C13 C17 W2 74.7(5) . .
C16 C17 W2 71.1(5) . .
C13 C17 H17 124.5 . .
C16 C17 H17 124.5 . .
W2 C17 H17 121.3 . .
C19 C18 C12 115.0(8) . .
C19 C18 H18A 108.5 . .
C12 C18 H18A 108.5 . .
C19 C18 H18B 108.5 . .
C12 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C18 C19 C20 111.6(8) . .
C18 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
C18 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
C21 C20 C19 109.7(8) . .
C21 C20 H20A 109.7 . .
C19 C20 H20A 109.7 . .
C21 C20 H20B 109.7 . .
C19 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
C20 C21 C22 111.6(9) . .
C20 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
C21 C22 C12 110.6(7) . .
C21 C22 H22A 109.5 . .
C12 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C12 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C2 1.946(10) .
W1 C3 1.969(11) .
W1 C1 1.969(11) .
W1 C10 2.340(9) .
W1 C7 2.350(8) .
W1 C8 2.350(8) .
W1 C9 2.351(10) .
W1 C11 2.355(9) .
W1 W2 3.1582(16) .
W2 C4 1.957(11) .
W2 C6 1.958(11) .
W2 C5 2.010(12) .
W2 C16 2.319(9) .
W2 C15 2.319(9) .
W2 C14 2.342(9) .
W2 C17 2.357(9) .
W2 C13 2.404(9) .
C1 O1 1.174(11) .
C2 O2 1.170(10) .
C3 O3 1.150(10) .
C4 O4 1.168(10) .
C5 O5 1.134(11) .
C6 O6 1.163(11) .
C7 C11 1.437(11) .
C7 C8 1.451(11) .
C7 C12 1.506(11) .
C8 C9 1.406(12) .
C8 H8 0.9300 .
C9 C10 1.380(13) .
C9 H9 0.9300 .
C10 C11 1.428(13) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.528(12) .
C12 C18 1.533(11) .
C12 C22 1.553(11) .
C13 C17 1.400(12) .
C13 C14 1.438(12) .
C14 C15 1.413(13) .
C14 H14 0.9300 .
C15 C16 1.408(13) .
C15 H15 0.9300 .
C16 C17 1.404(12) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.510(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.524(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.518(13) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.541(12) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
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
C2 W1 W2 C4 109.2(5) . . . .
C3 W1 W2 C4 164.6(4) . . . .
C1 W1 W2 C4 52.7(4) . . . .
C10 W1 W2 C4 -74.6(5) . . . .
C7 W1 W2 C4 -93.7(3) . . . .
C8 W1 W2 C4 -57.4(3) . . . .
C9 W1 W2 C4 -43.2(4) . . . .
C11 W1 W2 C4 -107.8(4) . . . .
C2 W1 W2 C6 53.4(6) . . . .
C3 W1 W2 C6 108.8(5) . . . .
C1 W1 W2 C6 -3.0(5) . . . .
C10 W1 W2 C6 -130.3(6) . . . .
C7 W1 W2 C6 -149.4(5) . . . .
C8 W1 W2 C6 -113.1(5) . . . .
C9 W1 W2 C6 -98.9(5) . . . .
C11 W1 W2 C6 -163.5(5) . . . .
C2 W1 W2 C5 -5.0(5) . . . .
C3 W1 W2 C5 50.5(4) . . . .
C1 W1 W2 C5 -61.4(4) . . . .
C10 W1 W2 C5 171.3(5) . . . .
C7 W1 W2 C5 152.2(4) . . . .
C8 W1 W2 C5 -171.5(4) . . . .
C9 W1 W2 C5 -157.3(4) . . . .
C11 W1 W2 C5 138.1(4) . . . .
C2 W1 W2 C16 -144.8(6) . . . .
C3 W1 W2 C16 -89.4(5) . . . .
C1 W1 W2 C16 158.8(5) . . . .
C10 W1 W2 C16 31.5(6) . . . .
C7 W1 W2 C16 12.4(4) . . . .
C8 W1 W2 C16 48.7(5) . . . .
C9 W1 W2 C16 62.9(5) . . . .
C11 W1 W2 C16 -1.8(5) . . . .
C2 W1 W2 C15 -99.8(5) . . . .
C3 W1 W2 C15 -44.4(4) . . . .
C1 W1 W2 C15 -156.3(4) . . . .
C10 W1 W2 C15 76.4(5) . . . .
C7 W1 W2 C15 57.3(4) . . . .
C8 W1 W2 C15 93.6(4) . . . .
C9 W1 W2 C15 107.8(4) . . . .
C11 W1 W2 C15 43.2(4) . . . .
C2 W1 W2 C14 -105.4(5) . . . .
C3 W1 W2 C14 -50.0(4) . . . .
C1 W1 W2 C14 -161.8(4) . . . .
C10 W1 W2 C14 70.9(5) . . . .
C7 W1 W2 C14 51.8(3) . . . .
C8 W1 W2 C14 88.1(3) . . . .
C9 W1 W2 C14 102.3(4) . . . .
C11 W1 W2 C14 37.7(3) . . . .
C2 W1 W2 C17 -161.5(5) . . . .
C3 W1 W2 C17 -106.0(4) . . . .
C1 W1 W2 C17 142.1(4) . . . .
C10 W1 W2 C17 14.8(5) . . . .
C7 W1 W2 C17 -4.3(3) . . . .
C8 W1 W2 C17 32.0(3) . . . .
C9 W1 W2 C17 46.2(4) . . . .
C11 W1 W2 C17 -18.4(4) . . . .
C2 W1 W2 C13 -139.3(5) . . . .
C3 W1 W2 C13 -83.8(4) . . . .
C1 W1 W2 C13 164.3(3) . . . .
C10 W1 W2 C13 37.0(5) . . . .
C7 W1 W2 C13 17.9(3) . . . .
C8 W1 W2 C13 54.2(3) . . . .
C9 W1 W2 C13 68.4(3) . . . .
C11 W1 W2 C13 3.8(3) . . . .
C2 W1 C1 O1 42(9) . . . .
C3 W1 C1 O1 115(9) . . . .
C10 W1 C1 O1 -36(9) . . . .
C7 W1 C1 O1 -117(8) . . . .
C8 W1 C1 O1 -99(9) . . . .
C9 W1 C1 O1 -63(9) . . . .
C11 W1 C1 O1 -52(9) . . . .
W2 W1 C1 O1 -176(9) . . . .
C3 W1 C2 O2 -10(39) . . . .
C1 W1 C2 O2 101(39) . . . .
C10 W1 C2 O2 -133(39) . . . .
C7 W1 C2 O2 -100(39) . . . .
C8 W1 C2 O2 -157(38) . . . .
C9 W1 C2 O2 -162(39) . . . .
C11 W1 C2 O2 -101(39) . . . .
W2 W1 C2 O2 44(39) . . . .
C2 W1 C3 O3 -52(8) . . . .
C1 W1 C3 O3 -124(8) . . . .
C10 W1 C3 O3 28(8) . . . .
C7 W1 C3 O3 87(8) . . . .
C8 W1 C3 O3 101(8) . . . .
C9 W1 C3 O3 52(8) . . . .
C11 W1 C3 O3 51(8) . . . .
W2 W1 C3 O3 165(8) . . . .
C6 W2 C4 O4 -75(11) . . . .
C5 W2 C4 O4 -147(11) . . . .
C16 W2 C4 O4 5(11) . . . .
C15 W2 C4 O4 8(12) . . . .
C14 W2 C4 O4 71(12) . . . .
C17 W2 C4 O4 36(11) . . . .
C13 W2 C4 O4 68(11) . . . .
W1 W2 C4 O4 142(11) . . . .
C4 W2 C5 O5 94(12) . . . .
C6 W2 C5 O5 21(12) . . . .
C16 W2 C5 O5 -51(12) . . . .
C15 W2 C5 O5 -73(12) . . . .
C14 W2 C5 O5 -109(12) . . . .
C17 W2 C5 O5 -93(12) . . . .
C13 W2 C5 O5 -131(12) . . . .
W1 W2 C5 O5 163(12) . . . .
C4 W2 C6 O6 -46(35) . . . .
C5 W2 C6 O6 68(35) . . . .
C16 W2 C6 O6 -159(35) . . . .
C15 W2 C6 O6 167(35) . . . .
C14 W2 C6 O6 161(34) . . . .
C17 W2 C6 O6 -135(35) . . . .
C13 W2 C6 O6 -150(34) . . . .
W1 W2 C6 O6 9(35) . . . .
C2 W1 C7 C11 -2.8(8) . . . .
C3 W1 C7 C11 -84.8(6) . . . .
C1 W1 C7 C11 145.2(7) . . . .
C10 W1 C7 C11 37.1(6) . . . .
C8 W1 C7 C11 113.4(8) . . . .
C9 W1 C7 C11 77.2(6) . . . .
W2 W1 C7 C11 -157.6(5) . . . .
C2 W1 C7 C8 -116.2(7) . . . .
C3 W1 C7 C8 161.7(6) . . . .
C1 W1 C7 C8 31.8(8) . . . .
C10 W1 C7 C8 -76.3(6) . . . .
C9 W1 C7 C8 -36.2(6) . . . .
C11 W1 C7 C8 -113.4(8) . . . .
W2 W1 C7 C8 89.0(5) . . . .
C2 W1 C7 C12 122.7(8) . . . .
C3 W1 C7 C12 40.7(8) . . . .
C1 W1 C7 C12 -89.2(9) . . . .
C10 W1 C7 C12 162.7(9) . . . .
C8 W1 C7 C12 -121.1(10) . . . .
C9 W1 C7 C12 -157.3(9) . . . .
C11 W1 C7 C12 125.5(10) . . . .
W2 W1 C7 C12 -32.0(7) . . . .
C11 C7 C8 C9 -1.4(10) . . . .
C12 C7 C8 C9 -172.1(8) . . . .
W1 C7 C8 C9 63.8(6) . . . .
C11 C7 C8 W1 -65.2(6) . . . .
C12 C7 C8 W1 124.2(8) . . . .
C2 W1 C8 C9 -7.4(9) . . . .
C3 W1 C8 C9 -142.0(7) . . . .
C1 W1 C8 C9 83.6(7) . . . .
C10 W1 C8 C9 -36.4(6) . . . .
C7 W1 C8 C9 -117.2(9) . . . .
C11 W1 C8 C9 -78.4(6) . . . .
W2 W1 C8 C9 157.0(6) . . . .
C2 W1 C8 C7 109.8(7) . . . .
C3 W1 C8 C7 -24.8(8) . . . .
C1 W1 C8 C7 -159.3(6) . . . .
C10 W1 C8 C7 80.7(6) . . . .
C9 W1 C8 C7 117.2(9) . . . .
C11 W1 C8 C7 38.8(5) . . . .
W2 W1 C8 C7 -85.8(5) . . . .
C7 C8 C9 C10 0.6(11) . . . .
W1 C8 C9 C10 64.0(7) . . . .
C7 C8 C9 W1 -63.4(6) . . . .
C2 W1 C9 C10 58.4(6) . . . .
C3 W1 C9 C10 -38.1(11) . . . .
C1 W1 C9 C10 137.9(6) . . . .
C7 W1 C9 C10 -79.3(6) . . . .
C8 W1 C9 C10 -116.7(8) . . . .
C11 W1 C9 C10 -37.4(5) . . . .
W2 W1 C9 C10 -142.0(5) . . . .
C2 W1 C9 C8 175.2(6) . . . .
C3 W1 C9 C8 78.7(11) . . . .
C1 W1 C9 C8 -105.4(6) . . . .
C10 W1 C9 C8 116.7(8) . . . .
C7 W1 C9 C8 37.4(5) . . . .
C11 W1 C9 C8 79.3(6) . . . .
W2 W1 C9 C8 -25.2(6) . . . .
C8 C9 C10 C11 0.5(11) . . . .
W1 C9 C10 C11 64.5(7) . . . .
C8 C9 C10 W1 -64.0(7) . . . .
C2 W1 C10 C9 -125.3(6) . . . .
C3 W1 C10 C9 160.4(6) . . . .
C1 W1 C10 C9 -52.9(7) . . . .
C7 W1 C10 C9 79.6(6) . . . .
C8 W1 C10 C9 37.1(5) . . . .
C11 W1 C10 C9 116.9(8) . . . .
W2 W1 C10 C9 57.4(7) . . . .
C2 W1 C10 C11 117.8(6) . . . .
C3 W1 C10 C11 43.5(7) . . . .
C1 W1 C10 C11 -169.8(5) . . . .
C7 W1 C10 C11 -37.3(5) . . . .
C8 W1 C10 C11 -79.8(6) . . . .
C9 W1 C10 C11 -116.9(8) . . . .
W2 W1 C10 C11 -59.5(7) . . . .
C9 C10 C11 C7 -1.4(10) . . . .
W1 C10 C11 C7 63.4(6) . . . .
C9 C10 C11 W1 -64.8(7) . . . .
C8 C7 C11 C10 1.7(10) . . . .
C12 C7 C11 C10 171.9(8) . . . .
W1 C7 C11 C10 -63.2(6) . . . .
C8 C7 C11 W1 64.9(6) . . . .
C12 C7 C11 W1 -124.9(9) . . . .
C2 W1 C11 C10 -65.4(6) . . . .
C3 W1 C11 C10 -144.1(6) . . . .
C1 W1 C11 C10 23.5(12) . . . .
C7 W1 C11 C10 116.5(8) . . . .
C8 W1 C11 C10 77.3(6) . . . .
C9 W1 C11 C10 36.1(5) . . . .
W2 W1 C11 C10 141.0(5) . . . .
C2 W1 C11 C7 178.1(6) . . . .
C3 W1 C11 C7 99.3(6) . . . .
C1 W1 C11 C7 -93.0(11) . . . .
C10 W1 C11 C7 -116.5(8) . . . .
C8 W1 C11 C7 -39.2(5) . . . .
C9 W1 C11 C7 -80.4(6) . . . .
W2 W1 C11 C7 24.5(6) . . . .
C11 C7 C12 C13 124.8(9) . . . .
C8 C7 C12 C13 -66.8(11) . . . .
W1 C7 C12 C13 27.3(10) . . . .
C11 C7 C12 C18 -112.5(10) . . . .
C8 C7 C12 C18 55.9(11) . . . .
W1 C7 C12 C18 150.0(6) . . . .
C11 C7 C12 C22 4.0(12) . . . .
C8 C7 C12 C22 172.5(8) . . . .
W1 C7 C12 C22 -93.5(8) . . . .
C7 C12 C13 C17 96.7(10) . . . .
C18 C12 C13 C17 -24.9(12) . . . .
C22 C12 C13 C17 -143.2(8) . . . .
C7 C12 C13 C14 -92.9(10) . . . .
C18 C12 C13 C14 145.5(8) . . . .
C22 C12 C13 C14 27.3(11) . . . .
C7 C12 C13 W2 1.3(11) . . . .
C18 C12 C13 W2 -120.2(7) . . . .
C22 C12 C13 W2 121.5(7) . . . .
C4 W2 C13 C17 -68.9(6) . . . .
C6 W2 C13 C17 25.1(9) . . . .
C5 W2 C13 C17 155.0(6) . . . .
C16 W2 C13 C17 35.9(5) . . . .
C15 W2 C13 C17 77.5(6) . . . .
C14 W2 C13 C17 115.1(8) . . . .
W1 W2 C13 C17 -139.8(5) . . . .
C4 W2 C13 C14 176.0(6) . . . .
C6 W2 C13 C14 -90.0(8) . . . .
C5 W2 C13 C14 39.9(7) . . . .
C16 W2 C13 C14 -79.3(6) . . . .
C15 W2 C13 C14 -37.6(5) . . . .
C17 W2 C13 C14 -115.1(8) . . . .
W1 W2 C13 C14 105.0(5) . . . .
C4 W2 C13 C12 53.6(8) . . . .
C6 W2 C13 C12 147.6(8) . . . .
C5 W2 C13 C12 -82.5(9) . . . .
C16 W2 C13 C12 158.4(9) . . . .
C15 W2 C13 C12 -160.0(9) . . . .
C14 W2 C13 C12 -122.4(10) . . . .
C17 W2 C13 C12 122.5(10) . . . .
W1 W2 C13 C12 -17.4(7) . . . .
C17 C13 C14 C15 1.4(10) . . . .
C12 C13 C14 C15 -170.7(8) . . . .
W2 C13 C14 C15 64.1(6) . . . .
C17 C13 C14 W2 -62.7(6) . . . .
C12 C13 C14 W2 125.2(8) . . . .
C4 W2 C14 C15 -122.1(7) . . . .
C6 W2 C14 C15 11.9(8) . . . .
C5 W2 C14 C15 94.4(6) . . . .
C16 W2 C14 C15 -37.3(6) . . . .
C17 W2 C14 C15 -78.6(6) . . . .
C13 W2 C14 C15 -115.7(8) . . . .
W1 W2 C14 C15 172.1(6) . . . .
C4 W2 C14 C13 -6.4(9) . . . .
C6 W2 C14 C13 127.7(6) . . . .
C5 W2 C14 C13 -149.8(6) . . . .
C16 W2 C14 C13 78.5(6) . . . .
C15 W2 C14 C13 115.7(8) . . . .
C17 W2 C14 C13 37.1(5) . . . .
W1 W2 C14 C13 -72.1(5) . . . .
C13 C14 C15 C16 -2.0(10) . . . .
W2 C14 C15 C16 64.2(7) . . . .
C13 C14 C15 W2 -66.2(6) . . . .
C4 W2 C15 C16 -4.9(10) . . . .
C6 W2 C15 C16 72.7(6) . . . .
C5 W2 C15 C16 151.3(6) . . . .
C14 W2 C15 C16 -116.3(9) . . . .
C17 W2 C15 C16 -38.3(6) . . . .
C13 W2 C15 C16 -78.8(6) . . . .
W1 W2 C15 C16 -126.0(5) . . . .
C4 W2 C15 C14 111.4(8) . . . .
C6 W2 C15 C14 -171.0(6) . . . .
C5 W2 C15 C14 -92.4(6) . . . .
C16 W2 C15 C14 116.3(9) . . . .
C17 W2 C15 C14 78.0(6) . . . .
C13 W2 C15 C14 37.5(5) . . . .
W1 W2 C15 C14 -9.7(7) . . . .
C14 C15 C16 C17 1.8(11) . . . .
W2 C15 C16 C17 66.6(6) . . . .
C14 C15 C16 W2 -64.8(7) . . . .
C4 W2 C16 C17 63.3(7) . . . .
C6 W2 C16 C17 138.5(7) . . . .
C5 W2 C16 C17 -152.4(6) . . . .
C15 W2 C16 C17 -113.8(9) . . . .
C14 W2 C16 C17 -76.6(6) . . . .
C13 W2 C16 C17 -35.1(5) . . . .
W1 W2 C16 C17 -28.7(8) . . . .
C4 W2 C16 C15 177.1(6) . . . .
C6 W2 C16 C15 -107.7(6) . . . .
C5 W2 C16 C15 -38.5(8) . . . .
C14 W2 C16 C15 37.2(6) . . . .
C17 W2 C16 C15 113.8(9) . . . .
C13 W2 C16 C15 78.7(6) . . . .
W1 W2 C16 C15 85.1(7) . . . .
C14 C13 C17 C16 -0.3(10) . . . .
C12 C13 C17 C16 171.9(8) . . . .
W2 C13 C17 C16 -62.3(7) . . . .
C14 C13 C17 W2 62.0(6) . . . .
C12 C13 C17 W2 -125.9(8) . . . .
C15 C16 C17 C13 -1.0(11) . . . .
W2 C16 C17 C13 64.5(7) . . . .
C15 C16 C17 W2 -65.5(6) . . . .
C4 W2 C17 C13 117.2(6) . . . .
C6 W2 C17 C13 -164.2(6) . . . .
C5 W2 C17 C13 -55.9(12) . . . .
C16 W2 C17 C13 -119.2(8) . . . .
C15 W2 C17 C13 -80.4(6) . . . .
C14 W2 C17 C13 -38.3(5) . . . .
W1 W2 C17 C13 41.5(6) . . . .
C4 W2 C17 C16 -123.7(6) . . . .
C6 W2 C17 C16 -45.0(7) . . . .
C5 W2 C17 C16 63.3(12) . . . .
C15 W2 C17 C16 38.8(6) . . . .
C14 W2 C17 C16 80.9(6) . . . .
C13 W2 C17 C16 119.2(8) . . . .
W1 W2 C17 C16 160.6(5) . . . .
C7 C12 C18 C19 171.5(8) . . . .
C13 C12 C18 C19 -65.1(10) . . . .
C22 C12 C18 C19 54.3(10) . . . .
C12 C18 C19 C20 -54.7(11) . . . .
C18 C19 C20 C21 53.9(12) . . . .
C19 C20 C21 C22 -57.7(11) . . . .
C20 C21 C22 C12 60.1(10) . . . .
C7 C12 C22 C21 -173.0(8) . . . .
C13 C12 C22 C21 64.7(9) . . . .
C18 C12 C22 C21 -55.6(10) . . . .
