#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306671.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_4306671
loop_
_publ_author_name
'Kapil S. Lokare'
'Aaron L. Odom'
_publ_section_title
;
Carbonyl Olefination Using Readily Prepared Tungsten Metallacycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11191
_journal_page_last               11196
_journal_paper_doi               10.1021/ic8014964
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H68 N2 O2 W'
_chemical_formula_sum            'C44 H68 N2 O2 W'
_chemical_formula_weight         840.85
_chemical_name_systematic
;
 ?
;
_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                95.753(3)
_cell_angle_beta                 101.330(2)
_cell_angle_gamma                91.158(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9969(16)
_cell_length_b                   12.9947(19)
_cell_length_c                   14.851(2)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.24
_cell_measurement_theta_min      5.14
_cell_volume                     2068.7(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17986
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.793604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5959
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0284
_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)+(0.0288P)²+1.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                5094
_reflns_number_total             5959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014964_si_002_1.cif
_cod_data_source_block           06007a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
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
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306671
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
W W 0.672507(18) 0.700971(15) 0.725572(14) 0.02320(8) Uani 1 1 d . . .
N1 N 0.7521(3) 0.5867(3) 0.7316(3) 0.0234(9) Uani 1 1 d . . .
N2 N 0.7950(3) 0.8029(3) 0.8078(3) 0.0241(9) Uani 1 1 d . . .
O1 O 0.5595(3) 0.7456(3) 0.8050(2) 0.0343(9) Uani 1 1 d . . .
O2 O 0.5240(3) 0.6394(3) 0.6387(2) 0.0355(9) Uani 1 1 d . . .
C1B C 0.7604(4) 0.9049(4) 0.8031(4) 0.0313(12) Uani 1 1 d . . .
C1A C 0.7080(4) 0.7747(4) 0.6187(3) 0.0302(12) Uani 1 1 d . . .
C1 C 0.4428(5) 0.7050(4) 0.8159(4) 0.0419(14) Uani 1 1 d . . .
H1A H 0.4174 0.6452 0.7710 0.050 Uiso 1 1 calc R . .
H1B H 0.3810 0.7568 0.8039 0.050 Uiso 1 1 calc R . .
C2B C 0.6963(5) 0.9361(4) 0.7212(4) 0.0364(14) Uani 1 1 d . . .
C2A C 0.6826(5) 0.8774(4) 0.6313(4) 0.0356(13) Uani 1 1 d . . .
C2 C 0.4478(5) 0.6741(5) 0.9108(4) 0.0473(15) Uani 1 1 d . . .
H2A H 0.3678 0.6465 0.9152 0.071 Uiso 1 1 calc R . .
H2B H 0.4704 0.7336 0.9553 0.071 Uiso 1 1 calc R . .
H2C H 0.5084 0.6225 0.9227 0.071 Uiso 1 1 calc R . .
C3B C 0.6465(6) 1.0446(4) 0.7264(5) 0.0549(17) Uani 1 1 d . . .
H3BA H 0.6554 1.0756 0.6712 0.066 Uiso 1 1 d R . .
H3BB H 0.6966 1.0864 0.7790 0.066 Uiso 1 1 d R . .
C3A C 0.6403(6) 0.9354(5) 0.5478(4) 0.0538(17) Uani 1 1 d . B .
H3AA H 0.5767 0.9819 0.5611 0.065 Uiso 1 1 calc R . .
H3AB H 0.6023 0.8857 0.4963 0.065 Uiso 1 1 calc R . .
C3 C 0.4274(5) 0.6928(5) 0.5887(4) 0.0510(16) Uani 1 1 d . . .
H3A H 0.4604 0.7356 0.5485 0.061 Uiso 1 1 calc R . .
H3B H 0.3903 0.7378 0.6312 0.061 Uiso 1 1 calc R . .
C4 C 0.3310(6) 0.6174(6) 0.5324(5) 0.069(2) Uani 1 1 d . . .
H4A H 0.2652 0.6543 0.4988 0.104 Uiso 1 1 calc R . .
H4B H 0.2981 0.5756 0.5724 0.104 Uiso 1 1 calc R . .
H4C H 0.3676 0.5738 0.4898 0.104 Uiso 1 1 calc R . .
C4A C 0.7415(7) 0.9982(6) 0.5180(5) 0.0794(19) Uani 1 1 d DU . .
H4AA H 0.7098 1.0146 0.4557 0.095 Uiso 1 1 calc R A 1
H4AB H 0.7556 1.0631 0.5576 0.095 Uiso 1 1 calc R A 1
C5A C 0.8600(12) 0.9517(10) 0.5195(10) 0.075(2) Uani 0.50 1 d PDU B 1
H5A1 H 0.9093 0.9975 0.4917 0.091 Uiso 0.50 1 calc PR B 1
H5A2 H 0.9005 0.9531 0.5838 0.091 Uiso 0.50 1 calc PR B 1
C6A C 0.8693(16) 0.8510(9) 0.4777(11) 0.078(2) Uani 0.50 1 d PDU B 1
H6A1 H 0.9578 0.8472 0.4798 0.093 Uiso 0.50 1 calc PR B 1
H6A2 H 0.8333 0.8570 0.4135 0.093 Uiso 0.50 1 calc PR B 1
C6AB C 0.8251(16) 0.8324(9) 0.4317(10) 0.075(2) Uani 0.50 1 d PDU B 2
H6A3 H 0.9002 0.8331 0.4067 0.091 Uiso 0.50 1 calc PR B 2
H6A4 H 0.7572 0.8146 0.3795 0.091 Uiso 0.50 1 calc PR B 2
C5AB C 0.8102(15) 0.9290(11) 0.4620(10) 0.080(2) Uani 0.50 1 d PDU B 2
H5A3 H 0.7947 0.9603 0.4044 0.097 Uiso 0.50 1 calc PR B 2
H5A4 H 0.8951 0.9508 0.4904 0.097 Uiso 0.50 1 calc PR B 2
C7B C 0.6843(6) 0.9839(4) 0.9465(4) 0.0520(16) Uani 1 1 d . . .
H7BA H 0.7197 1.0100 1.0099 0.062 Uiso 1 1 d R . .
H7BB H 0.6504 0.9146 0.9473 0.062 Uiso 1 1 d R . .
C7A C 0.8334(7) 0.7429(6) 0.4877(5) 0.0711(17) Uani 1 1 d DU . .
H7AA H 0.9052 0.7367 0.5363 0.085 Uiso 1 1 d R B .
H7AB H 0.8374 0.6898 0.4377 0.085 Uiso 1 1 d R . .
C8B C 0.7906(5) 0.9751(4) 0.8932(4) 0.0399(14) Uani 1 1 d . . .
H8BA H 0.8133 1.0438 0.8801 0.048 Uiso 1 1 calc R . .
H8BB H 0.8623 0.9495 0.9325 0.048 Uiso 1 1 calc R . .
C8A C 0.7163(5) 0.7198(4) 0.5252(4) 0.0422(14) Uani 1 1 d . B .
H8AA H 0.6449 0.7373 0.4806 0.051 Uiso 1 1 calc R . .
H8AB H 0.7099 0.6458 0.5288 0.051 Uiso 1 1 calc R . .
C11 C 0.7878(4) 0.4849(3) 0.7414(3) 0.0245(11) Uani 1 1 d . . .
C12 C 0.9092(5) 0.4591(4) 0.7318(3) 0.0303(12) Uani 1 1 d . . .
C13 C 0.9403(5) 0.3567(4) 0.7353(4) 0.0430(15) Uani 1 1 d . . .
H13A H 1.0189 0.3376 0.7277 0.052 Uiso 1 1 calc R . .
C14 C 0.8575(6) 0.2828(4) 0.7498(4) 0.0492(16) Uani 1 1 d . . .
H14A H 0.8801 0.2143 0.7512 0.059 Uiso 1 1 calc R . .
C15 C 0.7413(5) 0.3097(4) 0.7624(4) 0.0415(14) Uani 1 1 d . . .
H15A H 0.6866 0.2591 0.7734 0.050 Uiso 1 1 calc R . .
C16 C 0.7038(5) 0.4106(4) 0.7591(3) 0.0317(12) Uani 1 1 d . . .
C21 C 0.9140(4) 0.7843(4) 0.8661(3) 0.0265(12) Uani 1 1 d . . .
C22 C 1.0239(4) 0.8172(4) 0.8400(3) 0.0275(12) Uani 1 1 d . . .
C23 C 1.1361(5) 0.7989(4) 0.8967(4) 0.0366(13) Uani 1 1 d . . .
H23A H 1.2100 0.8204 0.8815 0.044 Uiso 1 1 calc R . .
C24 C 1.1402(5) 0.7496(4) 0.9750(4) 0.0402(14) Uani 1 1 d . . .
H24A H 1.2163 0.7378 1.0119 0.048 Uiso 1 1 calc R . .
C25 C 1.0335(5) 0.7181(4) 0.9985(4) 0.0390(14) Uani 1 1 d . . .
H25A H 1.0382 0.6843 1.0513 0.047 Uiso 1 1 calc R . .
C26 C 0.9168(5) 0.7345(4) 0.9461(3) 0.0300(12) Uani 1 1 d . . .
C121 C 0.9996(4) 0.5392(4) 0.7130(3) 0.0304(12) Uani 1 1 d . . .
H12A H 0.9688 0.6075 0.7289 0.036 Uiso 1 1 calc R . .
C122 C 1.0033(6) 0.5294(5) 0.6111(4) 0.0616(19) Uani 1 1 d . . .
H12E H 0.9207 0.5333 0.5758 0.092 Uiso 1 1 calc R . .
H12F H 1.0363 0.4640 0.5941 0.092 Uiso 1 1 calc R . .
H12G H 1.0550 0.5845 0.5989 0.092 Uiso 1 1 calc R . .
C123 C 1.1298(5) 0.5341(5) 0.7709(5) 0.0597(18) Uani 1 1 d . . .
H12B H 1.1260 0.5417 0.8352 0.089 Uiso 1 1 calc R . .
H12C H 1.1819 0.5889 0.7583 0.089 Uiso 1 1 calc R . .
H12D H 1.1635 0.4686 0.7554 0.089 Uiso 1 1 calc R . .
C161 C 0.5742(5) 0.4357(4) 0.7719(4) 0.0352(13) Uani 1 1 d . . .
H16A H 0.5717 0.5111 0.7834 0.042 Uiso 1 1 calc R . .
C162 C 0.4794(5) 0.4014(5) 0.6841(4) 0.0555(17) Uani 1 1 d . . .
H16E H 0.5024 0.4316 0.6331 0.083 Uiso 1 1 calc R . .
H16F H 0.3989 0.4237 0.6915 0.083 Uiso 1 1 calc R . .
H16G H 0.4771 0.3273 0.6723 0.083 Uiso 1 1 calc R . .
C163 C 0.5384(6) 0.3897(4) 0.8539(4) 0.0513(16) Uani 1 1 d . . .
H16B H 0.5987 0.4121 0.9089 0.077 Uiso 1 1 calc R . .
H16C H 0.5359 0.3155 0.8432 0.077 Uiso 1 1 calc R . .
H16D H 0.4581 0.4125 0.8614 0.077 Uiso 1 1 calc R . .
C221 C 1.0234(5) 0.8698(4) 0.7533(4) 0.0332(13) Uani 1 1 d . . .
H22A H 0.9403 0.8593 0.7142 0.040 Uiso 1 1 calc R . .
C222 C 1.1173(5) 0.8254(5) 0.6973(4) 0.0486(16) Uani 1 1 d . . .
H22E H 1.1000 0.7524 0.6813 0.073 Uiso 1 1 calc R . .
H22F H 1.1997 0.8369 0.7337 0.073 Uiso 1 1 calc R . .
H22G H 1.1109 0.8591 0.6421 0.073 Uiso 1 1 calc R . .
C223 C 1.0506(6) 0.9866(4) 0.7772(4) 0.0539(17) Uani 1 1 d . . .
H22B H 0.9919 1.0150 0.8119 0.081 Uiso 1 1 calc R . .
H22C H 1.0439 1.0191 0.7212 0.081 Uiso 1 1 calc R . .
H22D H 1.1331 0.9987 0.8133 0.081 Uiso 1 1 calc R . .
C261 C 0.8022(5) 0.7023(4) 0.9800(4) 0.0372(13) Uani 1 1 d . . .
H26A H 0.7294 0.7193 0.9350 0.045 Uiso 1 1 calc R . .
C262 C 0.7960(6) 0.5851(4) 0.9857(4) 0.0497(16) Uani 1 1 d . . .
H26E H 0.7225 0.5666 1.0070 0.075 Uiso 1 1 calc R . .
H26F H 0.8678 0.5662 1.0279 0.075 Uiso 1 1 calc R . .
H26G H 0.7939 0.5492 0.9256 0.075 Uiso 1 1 calc R . .
C263 C 0.7959(6) 0.7609(5) 1.0731(4) 0.0526(16) Uani 1 1 d . . .
H26B H 0.7988 0.8340 1.0683 0.079 Uiso 1 1 calc R . .
H26C H 0.8651 0.7440 1.1188 0.079 Uiso 1 1 calc R . .
H26D H 0.7199 0.7416 1.0908 0.079 Uiso 1 1 calc R . .
C6B C 0.5762(6) 1.0516(5) 0.9118(5) 0.0629(19) Uani 1 1 d . . .
H6B1 H 0.6099 1.1179 0.9013 0.075 Uiso 1 1 calc R . .
H6B2 H 0.5287 1.0643 0.9601 0.075 Uiso 1 1 calc R . .
C5B C 0.4873(6) 1.0062(5) 0.8227(6) 0.072(2) Uani 1 1 d . . .
H5B1 H 0.4939 0.9316 0.8163 0.087 Uiso 1 1 calc R . .
H5B2 H 0.4029 1.0206 0.8287 0.087 Uiso 1 1 calc R . .
C4B C 0.5109(6) 1.0473(5) 0.7355(6) 0.072(2) Uani 1 1 d . . .
H4B1 H 0.4849 1.1182 0.7349 0.087 Uiso 1 1 calc R . .
H4B2 H 0.4605 1.0066 0.6824 0.087 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'
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
_geom_angle_publ_flag
N1 W O1 124.43(16) . . ?
N1 W O2 95.47(16) . . ?
O1 W O2 85.86(14) . . ?
N1 W N2 102.03(16) . . ?
O1 W N2 85.39(15) . . ?
O2 W N2 162.46(14) . . ?
N1 W C1A 109.97(19) . . ?
O1 W C1A 125.51(17) . . ?
O2 W C1A 86.13(16) . . ?
N2 W C1A 86.62(17) . . ?
C11 N1 W 165.3(3) . . ?
C1B N2 C21 117.9(4) . . ?
C1B N2 W 113.0(3) . . ?
C21 N2 W 129.0(3) . . ?
C1 O1 W 132.9(3) . . ?
C3 O2 W 126.9(3) . . ?
C2B C1B N2 120.5(4) . . ?
C2B C1B C8B 123.5(5) . . ?
N2 C1B C8B 115.9(4) . . ?
C2A C1A C8A 122.7(5) . . ?
C2A C1A W 110.2(4) . . ?
C8A C1A W 123.8(4) . . ?
O1 C1 C2 111.9(4) . . ?
C1B C2B C2A 125.1(5) . . ?
C1B C2B C3B 116.4(5) . . ?
C2A C2B C3B 118.3(5) . . ?
C1A C2A C2B 123.6(5) . . ?
C1A C2A C3A 119.5(5) . . ?
C2B C2A C3A 116.9(5) . . ?
C2B C3B C4B 113.8(5) . . ?
C2A C3A C4A 115.7(5) . . ?
O2 C3 C4 109.9(5) . . ?
C5A C4A C5AB 37.3(8) . . ?
C5A C4A C3A 117.6(8) . . ?
C5AB C4A C3A 109.6(8) . . ?
C6A C5A C4A 121.8(13) . . ?
C5A C6A C7A 139.4(13) . . ?
C5AB C6AB C7A 125.6(13) . . ?
C6AB C5AB C4A 145.0(14) . . ?
C6B C7B C8B 118.1(5) . . ?
C6A C7A C6AB 30.1(8) . . ?
C6A C7A C8A 120.0(8) . . ?
C6AB C7A C8A 114.7(8) . . ?
C1B C8B C7B 114.4(5) . . ?
C1A C8A C7A 117.0(5) . . ?
N1 C11 C16 120.4(4) . . ?
N1 C11 C12 118.4(4) . . ?
C16 C11 C12 121.2(4) . . ?
C13 C12 C11 117.7(5) . . ?
C13 C12 C121 121.0(5) . . ?
C11 C12 C121 121.2(4) . . ?
C14 C13 C12 121.4(5) . . ?
C13 C14 C15 120.2(5) . . ?
C14 C15 C16 121.4(5) . . ?
C15 C16 C11 117.9(5) . . ?
C15 C16 C161 119.3(5) . . ?
C11 C16 C161 122.8(4) . . ?
C26 C21 C22 121.7(4) . . ?
C26 C21 N2 119.8(4) . . ?
C22 C21 N2 118.6(4) . . ?
C23 C22 C21 117.5(5) . . ?
C23 C22 C221 119.8(4) . . ?
C21 C22 C221 122.7(4) . . ?
C24 C23 C22 121.4(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 122.3(5) . . ?
C25 C26 C21 117.0(5) . . ?
C25 C26 C261 119.0(5) . . ?
C21 C26 C261 124.0(4) . . ?
C12 C121 C122 110.0(4) . . ?
C12 C121 C123 113.2(4) . . ?
C122 C121 C123 110.6(5) . . ?
C16 C161 C162 110.7(5) . . ?
C16 C161 C163 113.3(4) . . ?
C162 C161 C163 110.3(5) . . ?
C22 C221 C223 110.7(4) . . ?
C22 C221 C222 112.7(4) . . ?
C223 C221 C222 109.0(4) . . ?
C26 C261 C263 111.7(4) . . ?
C26 C261 C262 111.0(5) . . ?
C263 C261 C262 110.4(5) . . ?
C7B C6B C5B 115.3(5) . . ?
C4B C5B C6B 114.6(6) . . ?
C5B C4B C3B 113.4(5) . . ?
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
W N1 1.740(4) . ?
W O1 1.934(3) . ?
W O2 1.971(3) . ?
W N2 2.004(4) . ?
W C1A 2.030(5) . ?
N1 C11 1.401(6) . ?
N2 C1B 1.390(6) . ?
N2 C21 1.460(6) . ?
O1 C1 1.423(6) . ?
O2 C3 1.409(6) . ?
C1B C2B 1.384(7) . ?
C1B C8B 1.518(7) . ?
C1A C2A 1.371(7) . ?
C1A C8A 1.517(7) . ?
C1 C2 1.494(7) . ?
C2B C2A 1.449(8) . ?
C2B C3B 1.523(7) . ?
C2A C3A 1.514(7) . ?
C3B C4B 1.524(9) . ?
C3A C4A 1.526(9) . ?
C3 C4 1.493(8) . ?
C4A C5A 1.445(12) . ?
C4A C5AB 1.481(11) . ?
C5A C6A 1.406(12) . ?
C6A C7A 1.480(11) . ?
C6AB C5AB 1.316(12) . ?
C6AB C7A 1.490(11) . ?
C7B C6B 1.532(8) . ?
C7B C8B 1.534(8) . ?
C7A C8A 1.536(8) . ?
C11 C16 1.402(7) . ?
C11 C12 1.414(7) . ?
C12 C13 1.384(7) . ?
C12 C121 1.508(7) . ?
C13 C14 1.371(8) . ?
C14 C15 1.375(8) . ?
C15 C16 1.385(7) . ?
C16 C161 1.512(7) . ?
C21 C26 1.404(7) . ?
C21 C22 1.411(7) . ?
C22 C23 1.390(7) . ?
C22 C221 1.516(7) . ?
C23 C24 1.377(7) . ?
C24 C25 1.354(7) . ?
C25 C26 1.396(7) . ?
C26 C261 1.512(7) . ?
C121 C122 1.515(7) . ?
C121 C123 1.524(7) . ?
C161 C162 1.522(7) . ?
C161 C163 1.523(7) . ?
C221 C223 1.533(7) . ?
C221 C222 1.534(7) . ?
C261 C263 1.525(7) . ?
C261 C262 1.535(7) . ?
C6B C5B 1.538(9) . ?
C5B C4B 1.515(10) . ?
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
O1 W N1 C11 36.9(13) . . . . ?
O2 W N1 C11 -51.8(13) . . . . ?
N2 W N1 C11 129.6(13) . . . . ?
C1A W N1 C11 -139.7(13) . . . . ?
N1 W N2 C1B 170.4(3) . . . . ?
O1 W N2 C1B -65.4(3) . . . . ?
O2 W N2 C1B -5.0(7) . . . . ?
C1A W N2 C1B 60.7(4) . . . . ?
N1 W N2 C21 -6.3(4) . . . . ?
O1 W N2 C21 117.9(4) . . . . ?
O2 W N2 C21 178.2(4) . . . . ?
C1A W N2 C21 -116.1(4) . . . . ?
N1 W O1 C1 -65.5(5) . . . . ?
O2 W O1 C1 28.3(4) . . . . ?
N2 W O1 C1 -166.9(4) . . . . ?
C1A W O1 C1 110.5(4) . . . . ?
N1 W O2 C3 -167.0(4) . . . . ?
O1 W O2 C3 68.8(4) . . . . ?
N2 W O2 C3 8.5(8) . . . . ?
C1A W O2 C3 -57.3(4) . . . . ?
C21 N2 C1B C2B 143.8(5) . . . . ?
W N2 C1B C2B -33.3(6) . . . . ?
C21 N2 C1B C8B -39.7(6) . . . . ?
W N2 C1B C8B 143.1(4) . . . . ?
N1 W C1A C2A -159.5(3) . . . . ?
O1 W C1A C2A 23.9(4) . . . . ?
O2 W C1A C2A 106.0(4) . . . . ?
N2 W C1A C2A -58.0(4) . . . . ?
N1 W C1A C8A 40.3(4) . . . . ?
O1 W C1A C8A -136.2(4) . . . . ?
O2 W C1A C8A -54.1(4) . . . . ?
N2 W C1A C8A 141.9(4) . . . . ?
W O1 C1 C2 117.7(5) . . . . ?
N2 C1B C2B C2A -14.1(8) . . . . ?
C8B C1B C2B C2A 169.7(5) . . . . ?
N2 C1B C2B C3B 171.4(5) . . . . ?
C8B C1B C2B C3B -4.7(8) . . . . ?
C8A C1A C2A C2B -168.3(5) . . . . ?
W C1A C2A C2B 31.3(6) . . . . ?
C8A C1A C2A C3A 10.4(8) . . . . ?
W C1A C2A C3A -150.0(4) . . . . ?
C1B C2B C2A C1A 14.9(9) . . . . ?
C3B C2B C2A C1A -170.8(5) . . . . ?
C1B C2B C2A C3A -163.9(5) . . . . ?
C3B C2B C2A C3A 10.4(7) . . . . ?
C1B C2B C3B C4B -96.6(6) . . . . ?
C2A C2B C3B C4B 88.6(7) . . . . ?
C1A C2A C3A C4A -97.1(7) . . . . ?
C2B C2A C3A C4A 81.7(7) . . . . ?
W O2 C3 C4 -178.6(4) . . . . ?
C2A C3A C4A C5A 41.5(11) . . . . ?
C2A C3A C4A C5AB 81.4(10) . . . . ?
C5AB C4A C5A C6A -36.4(13) . . . . ?
C3A C4A C5A C6A 50.1(16) . . . . ?
C4A C5A C6A C7A -64(3) . . . . ?
C7A C6AB C5AB C4A -44(4) . . . . ?
C5A C4A C5AB C6AB 103(3) . . . . ?
C3A C4A C5AB C6AB -7(3) . . . . ?
C5A C6A C7A C6AB 118(3) . . . . ?
C5A C6A C7A C8A 30(3) . . . . ?
C5AB C6AB C7A C6A -44.9(18) . . . . ?
C5AB C6AB C7A C8A 63(2) . . . . ?
C2B C1B C8B C7B 82.2(7) . . . . ?
N2 C1B C8B C7B -94.1(6) . . . . ?
C6B C7B C8B C1B -76.3(7) . . . . ?
C2A C1A C8A C7A 74.8(7) . . . . ?
W C1A C8A C7A -127.5(5) . . . . ?
C6A C7A C8A C1A -55.8(11) . . . . ?
C6AB C7A C8A C1A -89.3(9) . . . . ?
W N1 C11 C16 2.3(15) . . . . ?
W N1 C11 C12 -178.6(11) . . . . ?
N1 C11 C12 C13 -175.6(4) . . . . ?
C16 C11 C12 C13 3.5(7) . . . . ?
N1 C11 C12 C121 1.1(7) . . . . ?
C16 C11 C12 C121 -179.8(4) . . . . ?
C11 C12 C13 C14 -1.5(8) . . . . ?
C121 C12 C13 C14 -178.2(5) . . . . ?
C12 C13 C14 C15 -0.8(9) . . . . ?
C13 C14 C15 C16 1.2(9) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C14 C15 C16 C161 179.0(5) . . . . ?
N1 C11 C16 C15 176.0(4) . . . . ?
C12 C11 C16 C15 -3.1(7) . . . . ?
N1 C11 C16 C161 -2.2(7) . . . . ?
C12 C11 C16 C161 178.7(5) . . . . ?
C1B N2 C21 C26 112.8(5) . . . . ?
W N2 C21 C26 -70.6(6) . . . . ?
C1B N2 C21 C22 -67.4(6) . . . . ?
W N2 C21 C22 109.3(5) . . . . ?
C26 C21 C22 C23 -0.3(7) . . . . ?
N2 C21 C22 C23 179.8(4) . . . . ?
C26 C21 C22 C221 179.1(4) . . . . ?
N2 C21 C22 C221 -0.8(7) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C221 C22 C23 C24 -178.7(5) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 -0.6(9) . . . . ?
C24 C25 C26 C21 0.9(8) . . . . ?
C24 C25 C26 C261 -176.6(5) . . . . ?
C22 C21 C26 C25 -0.5(7) . . . . ?
N2 C21 C26 C25 179.4(4) . . . . ?
C22 C21 C26 C261 176.9(5) . . . . ?
N2 C21 C26 C261 -3.3(7) . . . . ?
C13 C12 C121 C122 77.2(6) . . . . ?
C11 C12 C121 C122 -99.4(6) . . . . ?
C13 C12 C121 C123 -47.1(7) . . . . ?
C11 C12 C121 C123 136.3(5) . . . . ?
C15 C16 C161 C162 -77.3(6) . . . . ?
C11 C16 C161 C162 100.8(6) . . . . ?
C15 C16 C161 C163 47.1(7) . . . . ?
C11 C16 C161 C163 -134.7(5) . . . . ?
C23 C22 C221 C223 -77.0(6) . . . . ?
C21 C22 C221 C223 103.7(5) . . . . ?
C23 C22 C221 C222 45.4(6) . . . . ?
C21 C22 C221 C222 -133.9(5) . . . . ?
C25 C26 C261 C263 61.8(6) . . . . ?
C21 C26 C261 C263 -115.5(5) . . . . ?
C25 C26 C261 C262 -61.9(6) . . . . ?
C21 C26 C261 C262 120.8(5) . . . . ?
C8B C7B C6B C5B 73.1(8) . . . . ?
C7B C6B C5B C4B -98.7(7) . . . . ?
C6B C5B C4B C3B 49.2(7) . . . . ?
C2B C3B C4B C5B 61.8(7) . . . . ?
