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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107564.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_4107564
loop_
_publ_author_name
'Jenkins Y. K. Tsang'
'Miriam S. A. Buschhaus'
'Peter M. Graham'
'Christopher J. Semiao'
'Scott P. Semproni'
'Simon J. Kim'
'Peter Legzdins'
_publ_section_title
;
 Facile and Selective Aliphatic C-H Bond Activation at Ambient
 Temperatures Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCHMe)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3652
_journal_page_last               3663
_journal_paper_doi               10.1021/ja710606v
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C22 H37 N O1.50 W'
_chemical_formula_sum            'C22 H37 N O1.5 W'
_chemical_formula_weight         523.38
_chemical_name_systematic
;
 ?
;
_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                 108.735(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.129(3)
_cell_length_b                   9.0268(9)
_cell_length_c                   17.0499(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.4
_cell_volume                     4391.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25263
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0322
_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)+(0.0344P)²+22.2948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                3848
_reflns_number_total             5277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710606v-file007.cif
_cod_data_source_block           pl344b
_cod_original_formula_sum        'C22 H37 N O1.50 W'
_cod_database_code               4107564
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
C1 C 0.93265(19) 0.3966(8) 0.7431(3) 0.0500(16) Uani 1 1 d .
H1A H 0.9216 0.4923 0.7510 0.060 Uiso 1 1 calc R
H1B H 0.9509 0.3841 0.7074 0.060 Uiso 1 1 calc R
C2 C 0.9223(2) 0.2780(8) 0.7830(4) 0.0530(16) Uani 1 1 d .
H2 H 0.9334 0.1824 0.7750 0.064 Uiso 1 1 calc R
C3 C 0.8951(2) 0.2957(9) 0.8364(4) 0.0579(18) Uani 1 1 d .
H3 H 0.8856 0.3920 0.8468 0.069 Uiso 1 1 calc R
C4 C 0.8812(3) 0.1651(10) 0.8761(5) 0.090(3) Uani 1 1 d .
H4A H 0.8752 0.0807 0.8380 0.135 Uiso 1 1 calc R
H4B H 0.8528 0.1884 0.8897 0.135 Uiso 1 1 calc R
H4C H 0.9066 0.1401 0.9270 0.135 Uiso 1 1 calc R
C5 C 0.86291(19) 0.3872(8) 0.5836(3) 0.0451(14) Uani 1 1 d .
H5A H 0.8318 0.3803 0.5403 0.054 Uiso 1 1 calc R
H5B H 0.8751 0.4878 0.5795 0.054 Uiso 1 1 calc R
C6 C 0.89425(18) 0.2811(7) 0.5603(3) 0.0430(14) Uani 1 1 d .
C7 C 0.93494(19) 0.3203(8) 0.5488(3) 0.0456(14) Uani 1 1 d .
C8 C 0.9539(2) 0.4745(9) 0.5578(4) 0.0627(19) Uani 1 1 d .
H8A H 0.9343 0.5388 0.5794 0.094 Uiso 1 1 calc R
H8B H 0.9538 0.5114 0.5037 0.094 Uiso 1 1 calc R
H8C H 0.9860 0.4747 0.5963 0.094 Uiso 1 1 calc R
C9 C 0.9662(2) 0.2132(9) 0.5232(4) 0.0616(19) Uani 1 1 d .
H9A H 0.9540 0.1124 0.5224 0.092 Uiso 1 1 calc R
H9B H 0.9980 0.2186 0.5627 0.092 Uiso 1 1 calc R
H9C H 0.9668 0.2392 0.4677 0.092 Uiso 1 1 calc R
C10 C 0.8764(2) 0.1260(9) 0.5461(4) 0.067(2) Uani 1 1 d .
H10A H 0.8893 0.0770 0.5069 0.100 Uiso 1 1 calc R
H10B H 0.8421 0.1271 0.5233 0.100 Uiso 1 1 calc R
H10C H 0.8861 0.0719 0.5987 0.100 Uiso 1 1 calc R
C11 C 0.84075(19) 0.6113(7) 0.7623(3) 0.0443(13) Uani 1 1 d .
C12 C 0.82455(19) 0.6250(7) 0.6757(3) 0.0420(12) Uani 1 1 d .
C13 C 0.78653(18) 0.5267(7) 0.6449(3) 0.0413(13) Uani 1 1 d .
C14 C 0.77803(19) 0.4574(7) 0.7125(4) 0.0440(13) Uani 1 1 d .
C15 C 0.8119(2) 0.5091(8) 0.7851(3) 0.0501(16) Uani 1 1 d .
C16 C 0.8786(2) 0.7068(10) 0.8202(5) 0.080(3) Uani 1 1 d .
H16A H 0.8642 0.7925 0.8377 0.120 Uiso 1 1 calc R
H16B H 0.9002 0.7409 0.7914 0.120 Uiso 1 1 calc R
H16C H 0.8960 0.6486 0.8689 0.120 Uiso 1 1 calc R
C17 C 0.8416(3) 0.7337(8) 0.6257(5) 0.072(2) Uani 1 1 d .
H17A H 0.8316 0.8336 0.6348 0.108 Uiso 1 1 calc R
H17B H 0.8286 0.7085 0.5668 0.108 Uiso 1 1 calc R
H17C H 0.8759 0.7301 0.6427 0.108 Uiso 1 1 calc R
C18 C 0.7553(2) 0.5157(10) 0.5561(4) 0.071(2) Uani 1 1 d .
H18A H 0.7463 0.4120 0.5427 0.107 Uiso 1 1 calc R
H18B H 0.7722 0.5520 0.5195 0.107 Uiso 1 1 calc R
H18C H 0.7271 0.5757 0.5483 0.107 Uiso 1 1 calc R
C19 C 0.7385(3) 0.3524(9) 0.7091(6) 0.084(3) Uani 1 1 d .
H19A H 0.7133 0.4065 0.7214 0.125 Uiso 1 1 calc R
H19B H 0.7501 0.2734 0.7501 0.125 Uiso 1 1 calc R
H19C H 0.7264 0.3088 0.6536 0.125 Uiso 1 1 calc R
C20 C 0.8114(3) 0.4764(11) 0.8710(4) 0.087(3) Uani 1 1 d .
H20A H 0.8421 0.5000 0.9110 0.130 Uiso 1 1 calc R
H20B H 0.8045 0.3712 0.8754 0.130 Uiso 1 1 calc R
H20C H 0.7872 0.5367 0.8828 0.130 Uiso 1 1 calc R
N1 N 0.82759(18) 0.1938(7) 0.6819(3) 0.0536(13) Uani 1 1 d .
O1 O 0.8059(2) 0.0772(6) 0.6653(4) 0.0860(18) Uani 1 1 d .
W1 W 0.850472(7) 0.37355(3) 0.707276(10) 0.03381(7) Uani 1 1 d .
C001 C 1.0198(7) 0.2381(19) 0.2453(13) 0.106(7) Uiso 0.50 1 d PD
H00A H 1.0531 0.2632 0.2553 0.127 Uiso 0.50 1 calc PR
H00B H 1.0000 0.3177 0.2118 0.127 Uiso 0.50 1 calc PR
C002 C 1.0109(9) 0.220(2) 0.3187(12) 0.135(9) Uiso 0.50 1 d PD
H00C H 0.9897 0.2994 0.3257 0.162 Uiso 0.50 1 calc PR
H00D H 1.0404 0.2245 0.3658 0.162 Uiso 0.50 1 calc PR
C003 C 0.9898(9) 0.082(2) 0.3151(15) 0.129(11) Uiso 0.50 1 d PD
H00E H 0.9577 0.0789 0.2749 0.154 Uiso 0.50 1 calc PR
H00F H 0.9898 0.0466 0.3700 0.154 Uiso 0.50 1 calc PR
O004 O 1.0249(7) 0.0058(18) 0.2850(14) 0.193(9) Uiso 0.50 1 d PD
C005 C 1.0085(17) 0.098(3) 0.2044(15) 0.33(5) Uiso 0.50 1 d PD
H00I H 1.0269 0.0773 0.1669 0.402 Uiso 0.50 1 calc PR
H00J H 0.9746 0.0868 0.1743 0.402 Uiso 0.50 1 calc PR
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'
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_3
C2 C1 W1 70.7(3) .
C1 C2 C3 120.4(7) .
C1 C2 W1 75.5(3) .
C3 C2 W1 71.6(3) .
C2 C3 C4 120.6(7) .
C2 C3 W1 72.5(3) .
C4 C3 W1 121.2(6) .
C6 C5 W1 121.6(4) .
C7 C6 C5 123.7(6) .
C7 C6 C10 121.2(6) .
C5 C6 C10 115.0(5) .
C6 C7 C8 124.3(6) .
C6 C7 C9 123.7(6) .
C8 C7 C9 111.9(5) .
C12 C11 C15 108.2(5) .
C12 C11 C16 124.7(7) .
C15 C11 C16 126.6(6) .
C12 C11 W1 73.3(3) .
C15 C11 W1 71.6(4) .
C16 C11 W1 127.1(4) .
C11 C12 C13 107.6(5) .
C11 C12 C17 126.2(6) .
C13 C12 C17 126.0(6) .
C11 C12 W1 72.7(4) .
C13 C12 W1 69.9(3) .
C17 C12 W1 126.9(4) .
C14 C13 C12 108.4(5) .
C14 C13 C18 125.1(6) .
C12 C13 C18 125.9(6) .
C14 C13 W1 72.8(3) .
C12 C13 W1 75.5(3) .
C18 C13 W1 125.2(4) .
C13 C14 C15 107.6(5) .
C13 C14 C19 126.7(6) .
C15 C14 C19 125.6(6) .
C13 C14 W1 72.2(3) .
C15 C14 W1 73.7(3) .
C19 C14 W1 122.0(5) .
C11 C15 C14 108.2(5) .
C11 C15 C20 127.0(7) .
C14 C15 C20 124.2(7) .
C11 C15 W1 74.0(3) .
C14 C15 W1 71.5(3) .
C20 C15 W1 127.4(5) .
O1 N1 W1 170.9(5) .
N1 W1 C5 89.5(2) .
N1 W1 C3 90.9(3) .
C5 W1 C3 133.7(2) .
N1 W1 C2 90.9(3) .
C5 W1 C2 97.8(2) .
C3 W1 C2 35.9(2) .
N1 W1 C13 103.5(2) .
C5 W1 C13 84.41(19) .
C3 W1 C13 139.8(2) .
C2 W1 C13 165.5(2) .
N1 W1 C14 90.6(2) .
C5 W1 C14 117.0(2) .
C3 W1 C14 109.2(2) .
C2 W1 C14 145.2(2) .
C13 W1 C14 35.01(19) .
N1 W1 C1 116.1(2) .
C5 W1 C1 76.26(19) .
C3 W1 C1 62.3(2) .
C2 W1 C1 33.8(2) .
C13 W1 C1 135.2(2) .
C14 W1 C1 151.1(2) .
N1 W1 C15 112.9(2) .
C5 W1 C15 138.9(2) .
C3 W1 C15 82.1(2) .
C2 W1 C15 115.0(2) .
C13 W1 C15 57.78(18) .
C14 W1 C15 34.8(2) .
C1 W1 C15 118.2(2) .
N1 W1 C11 146.4(2) .
C5 W1 C11 113.2(2) .
C3 W1 C11 90.4(2) .
C2 W1 C11 109.1(2) .
C13 W1 C11 57.37(19) .
C14 W1 C11 57.5(2) .
C1 W1 C11 94.0(2) .
C15 W1 C11 34.3(2) .
N1 W1 C12 137.8(2) .
C5 W1 C12 83.0(2) .
C3 W1 C12 123.6(2) .
C2 W1 C12 131.2(2) .
C13 W1 C12 34.6(2) .
C14 W1 C12 57.5(2) .
C1 W1 C12 102.3(2) .
C15 W1 C12 56.98(19) .
C11 W1 C12 34.00(19) .
C002 C001 C005 104.8(10) .
C002 C001 C005 41.8(13) 2_755
C005 C001 C005 63.6(15) 2_755
C001 C002 C003 106.6(10) .
C002 C003 O004 93.9(12) .
C003 O004 C005 89.8(14) .
C001 C005 O004 94.9(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.357(9) .
C1 W1 2.361(6) .
C2 C3 1.417(8) .
C2 W1 2.302(6) .
C3 C4 1.485(10) .
C3 W1 2.290(6) .
C5 C6 1.485(8) .
C5 W1 2.261(5) .
C6 C7 1.350(8) .
C6 C10 1.492(9) .
C7 C8 1.494(10) .
C7 C9 1.509(8) .
C11 C12 1.404(7) .
C11 C15 1.406(9) .
C11 C16 1.516(9) .
C11 W1 2.397(6) .
C12 C13 1.410(8) .
C12 C17 1.495(8) .
C12 W1 2.405(6) .
C13 C14 1.405(8) .
C13 C18 1.508(7) .
C13 W1 2.332(5) .
C14 C15 1.408(8) .
C14 C19 1.509(9) .
C14 W1 2.339(5) .
C15 C20 1.499(7) .
C15 W1 2.366(5) .
N1 O1 1.224(7) .
N1 W1 1.761(6) .
C001 C002 1.370(16) .
C001 C005 1.431(18) .
C001 C005 1.88(4) 2_755
C002 C003 1.389(17) .
C003 O004 1.485(18) .
O004 C005 1.55(2) .
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
W1 C1 C2 C3 -58.0(5) .
C1 C2 C3 C4 176.3(7) .
W1 C2 C3 C4 116.4(7) .
C1 C2 C3 W1 59.9(5) .
W1 C5 C6 C7 -114.1(6) .
W1 C5 C6 C10 68.8(6) .
C5 C6 C7 C8 0.1(8) .
C10 C6 C7 C8 176.9(6) .
C5 C6 C7 C9 -178.5(5) .
C10 C6 C7 C9 -1.6(8) .
C15 C11 C12 C13 -2.0(7) .
C16 C11 C12 C13 -174.5(6) .
W1 C11 C12 C13 61.5(4) .
C15 C11 C12 C17 173.0(6) .
C16 C11 C12 C17 0.5(10) .
W1 C11 C12 C17 -123.5(6) .
C15 C11 C12 W1 -63.6(4) .
C16 C11 C12 W1 123.9(6) .
C11 C12 C13 C14 2.5(7) .
C17 C12 C13 C14 -172.5(6) .
W1 C12 C13 C14 65.9(4) .
C11 C12 C13 C18 173.4(6) .
C17 C12 C13 C18 -1.6(10) .
W1 C12 C13 C18 -123.2(6) .
C11 C12 C13 W1 -63.4(4) .
C17 C12 C13 W1 121.6(6) .
C12 C13 C14 C15 -2.0(7) .
C18 C13 C14 C15 -173.0(6) .
W1 C13 C14 C15 65.7(4) .
C12 C13 C14 C19 175.2(6) .
C18 C13 C14 C19 4.3(10) .
W1 C13 C14 C19 -117.0(7) .
C12 C13 C14 W1 -67.7(4) .
C18 C13 C14 W1 121.3(6) .
C12 C11 C15 C14 0.8(7) .
C16 C11 C15 C14 173.1(6) .
W1 C11 C15 C14 -63.9(4) .
C12 C11 C15 C20 -170.2(6) .
C16 C11 C15 C20 2.1(11) .
W1 C11 C15 C20 125.2(7) .
C12 C11 C15 W1 64.7(4) .
C16 C11 C15 W1 -123.0(6) .
C13 C14 C15 C11 0.8(7) .
C19 C14 C15 C11 -176.5(6) .
W1 C14 C15 C11 65.5(4) .
C13 C14 C15 C20 172.0(6) .
C19 C14 C15 C20 -5.3(11) .
W1 C14 C15 C20 -123.2(7) .
C13 C14 C15 W1 -64.7(4) .
C19 C14 C15 W1 118.0(7) .
O1 N1 W1 C5 -118(3) .
O1 N1 W1 C3 108(3) .
O1 N1 W1 C2 144(3) .
O1 N1 W1 C13 -34(3) .
O1 N1 W1 C14 -1(3) .
O1 N1 W1 C1 167(3) .
O1 N1 W1 C15 26(4) .
O1 N1 W1 C11 16(4) .
O1 N1 W1 C12 -39(4) .
C6 C5 W1 N1 -60.3(5) .
C6 C5 W1 C3 30.4(7) .
C6 C5 W1 C2 30.5(5) .
C6 C5 W1 C13 -163.9(5) .
C6 C5 W1 C14 -150.8(4) .
C6 C5 W1 C1 56.8(5) .
C6 C5 W1 C15 174.1(4) .
C6 C5 W1 C11 145.2(5) .
C6 C5 W1 C12 161.3(5) .
C2 C3 W1 N1 90.3(5) .
C4 C3 W1 N1 -25.4(6) .
C2 C3 W1 C5 0.2(6) .
C4 C3 W1 C5 -115.5(6) .
C4 C3 W1 C2 -115.7(8) .
C2 C3 W1 C13 -157.4(4) .
C4 C3 W1 C13 86.9(7) .
C2 C3 W1 C14 -178.7(4) .
C4 C3 W1 C14 65.6(6) .
C2 C3 W1 C1 -29.0(4) .
C4 C3 W1 C1 -144.7(7) .
C2 C3 W1 C15 -156.7(5) .
C4 C3 W1 C15 87.6(6) .
C2 C3 W1 C11 -123.3(5) .
C4 C3 W1 C11 121.0(6) .
C2 C3 W1 C12 -115.5(4) .
C4 C3 W1 C12 128.8(6) .
C1 C2 W1 N1 140.1(4) .
C3 C2 W1 N1 -90.3(5) .
C1 C2 W1 C5 50.6(4) .
C3 C2 W1 C5 -179.9(5) .
C1 C2 W1 C3 -129.6(6) .
C1 C2 W1 C13 -47.3(9) .
C3 C2 W1 C13 82.3(9) .
C1 C2 W1 C14 -127.5(4) .
C3 C2 W1 C14 2.1(7) .
C3 C2 W1 C1 129.6(6) .
C1 C2 W1 C15 -103.9(4) .
C3 C2 W1 C15 25.6(5) .
C1 C2 W1 C11 -67.4(4) .
C3 C2 W1 C11 62.2(5) .
C1 C2 W1 C12 -37.0(5) .
C3 C2 W1 C12 92.6(5) .
C14 C13 W1 N1 71.2(4) .
C12 C13 W1 N1 -173.9(3) .
C18 C13 W1 N1 -50.0(6) .
C14 C13 W1 C5 159.2(4) .
C12 C13 W1 C5 -85.9(3) .
C18 C13 W1 C5 38.1(6) .
C14 C13 W1 C3 -36.8(6) .
C12 C13 W1 C3 78.0(5) .
C18 C13 W1 C3 -158.0(6) .
C14 C13 W1 C2 -101.2(8) .
C12 C13 W1 C2 13.7(9) .
C18 C13 W1 C2 137.6(8) .
C12 C13 W1 C14 114.9(5) .
C18 C13 W1 C14 -121.2(7) .
C14 C13 W1 C1 -136.7(4) .
C12 C13 W1 C1 -21.8(4) .
C18 C13 W1 C1 102.2(6) .
C14 C13 W1 C15 -37.6(4) .
C12 C13 W1 C15 77.2(3) .
C18 C13 W1 C15 -158.8(7) .
C14 C13 W1 C11 -78.6(4) .
C12 C13 W1 C11 36.3(3) .
C18 C13 W1 C11 160.3(7) .
C14 C13 W1 C12 -114.9(5) .
C18 C13 W1 C12 123.9(7) .
C13 C14 W1 N1 -113.0(4) .
C15 C14 W1 N1 131.8(4) .
C19 C14 W1 N1 9.7(6) .
C13 C14 W1 C5 -23.3(4) .
C15 C14 W1 C5 -138.5(4) .
C19 C14 W1 C5 99.4(6) .
C13 C14 W1 C3 155.8(4) .
C15 C14 W1 C3 40.7(4) .
C19 C14 W1 C3 -81.5(6) .
C13 C14 W1 C2 154.5(4) .
C15 C14 W1 C2 39.3(6) .
C19 C14 W1 C2 -82.8(7) .
C15 C14 W1 C13 -115.2(5) .
C19 C14 W1 C13 122.7(7) .
C13 C14 W1 C1 88.5(5) .
C15 C14 W1 C1 -26.7(6) .
C19 C14 W1 C1 -148.8(6) .
C13 C14 W1 C15 115.2(5) .
C19 C14 W1 C15 -122.2(7) .
C13 C14 W1 C11 78.2(4) .
C15 C14 W1 C11 -37.0(4) .
C19 C14 W1 C11 -159.1(7) .
C13 C14 W1 C12 37.6(3) .
C15 C14 W1 C12 -77.5(4) .
C19 C14 W1 C12 160.3(7) .
C2 C1 W1 N1 -45.5(4) .
C2 C1 W1 C5 -128.0(4) .
C2 C1 W1 C3 30.7(4) .
C2 C1 W1 C13 164.9(4) .
C2 C1 W1 C14 110.3(6) .
C2 C1 W1 C15 93.5(4) .
C2 C1 W1 C11 119.1(4) .
C2 C1 W1 C12 152.4(4) .
C11 C15 W1 N1 -169.9(3) .
C14 C15 W1 N1 -54.0(4) .
C20 C15 W1 N1 65.4(7) .
C11 C15 W1 C5 -51.9(5) .
C14 C15 W1 C5 64.0(5) .
C20 C15 W1 C5 -176.6(6) .
C11 C15 W1 C3 102.5(4) .
C14 C15 W1 C3 -141.6(4) .
C20 C15 W1 C3 -22.2(7) .
C11 C15 W1 C2 87.6(4) .
C14 C15 W1 C2 -156.5(4) .
C20 C15 W1 C2 -37.1(8) .
C11 C15 W1 C13 -78.0(4) .
C14 C15 W1 C13 37.9(4) .
C20 C15 W1 C13 157.3(8) .
C11 C15 W1 C14 -115.9(5) .
C20 C15 W1 C14 119.4(8) .
C11 C15 W1 C1 49.8(4) .
C14 C15 W1 C1 165.8(4) .
C20 C15 W1 C1 -74.8(7) .
C14 C15 W1 C11 115.9(5) .
C20 C15 W1 C11 -124.7(8) .
C11 C15 W1 C12 -36.7(3) .
C14 C15 W1 C12 79.2(4) .
C20 C15 W1 C12 -161.4(8) .
C12 C11 W1 N1 -99.4(5) .
C15 C11 W1 N1 16.9(6) .
C16 C11 W1 N1 139.4(6) .
C12 C11 W1 C5 29.4(4) .
C15 C11 W1 C5 145.7(3) .
C16 C11 W1 C5 -91.9(6) .
C12 C11 W1 C3 168.4(3) .
C15 C11 W1 C3 -75.2(4) .
C16 C11 W1 C3 47.2(6) .
C12 C11 W1 C2 137.1(3) .
C15 C11 W1 C2 -106.5(4) .
C16 C11 W1 C2 15.9(7) .
C12 C11 W1 C13 -37.0(3) .
C15 C11 W1 C13 79.3(4) .
C16 C11 W1 C13 -158.3(7) .
C12 C11 W1 C14 -78.8(3) .
C15 C11 W1 C14 37.5(3) .
C16 C11 W1 C14 159.9(7) .
C12 C11 W1 C1 106.2(3) .
C15 C11 W1 C1 -137.5(3) .
C16 C11 W1 C1 -15.1(6) .
C12 C11 W1 C15 -116.3(5) .
C16 C11 W1 C15 122.4(8) .
C15 C11 W1 C12 116.3(5) .
C16 C11 W1 C12 -121.3(8) .
C11 C12 W1 N1 125.6(4) .
C13 C12 W1 N1 8.8(4) .
C17 C12 W1 N1 -111.7(6) .
C11 C12 W1 C5 -153.0(3) .
C13 C12 W1 C5 90.2(3) .
C17 C12 W1 C5 -30.3(6) .
C11 C12 W1 C3 -13.9(4) .
C13 C12 W1 C3 -130.8(3) .
C17 C12 W1 C3 108.7(6) .
C11 C12 W1 C2 -58.7(4) .
C13 C12 W1 C2 -175.5(3) .
C17 C12 W1 C2 64.0(7) .
C11 C12 W1 C13 116.8(4) .
C17 C12 W1 C13 -120.5(7) .
C11 C12 W1 C14 78.7(3) .
C13 C12 W1 C14 -38.1(3) .
C17 C12 W1 C14 -158.6(7) .
C11 C12 W1 C1 -78.7(3) .
C13 C12 W1 C1 164.5(3) .
C17 C12 W1 C1 43.9(6) .
C11 C12 W1 C15 37.1(3) .
C13 C12 W1 C15 -79.8(3) .
C17 C12 W1 C15 159.7(7) .
C13 C12 W1 C11 -116.8(4) .
C17 C12 W1 C11 122.6(7) .
C005 C001 C002 C003 -7(3) .
C005 C001 C002 C003 3(3) 2_755
C001 C002 C003 O004 47(2) .
C002 C003 O004 C005 -64.3(19) .
C002 C001 C005 O004 -34(3) .
C005 C001 C005 O004 -41.5(11) 2_755
C003 O004 C005 C001 60(2) .
