#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322700.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_4322700
loop_
_publ_author_name
'Charles G. Young'
'Simon Thomas'
'Robert W. Gable'
_publ_section_title
;
 Halocarbonyltungsten(II) Complexes Containing Tripodal
 Tris(pyrazolyl)borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1299
_journal_page_last               1306
_journal_paper_doi               10.1021/ic970838w
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C22 H32 B I N6 O4 W'
_chemical_formula_weight         766.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.779(2)
_cell_length_b                   15.975(4)
_cell_length_c                   29.476(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      10.4
_cell_volume                     5546.5(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device       'Enraf-Nonius CAD-4MachS diffractometer'
_diffrn_measurement_method       ω:2θ
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7944
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.316
_exptl_absorpt_correction_T_max  0.7058
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   'Gaussian integration (Sheldrick, 1976)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    'geom, except methanol H-atoms not included'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_obs          0.0379
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+7.3180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0948
_refine_ls_wR_factor_obs         0.0797
_reflns_number_observed          4083
_reflns_number_total             6346
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970838w_1.cif
_cod_data_source_block           '[L^Pr^WI(CO)~3~.CH~3~OH]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+7.3180P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+7.3180P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W W 0.02796(2) 0.298993(15) 0.393073(8) 0.03099(8) Uani 1 d D .
I I -0.08907(8) 0.17825(5) 0.33945(2) 0.0560(2) Uani 0.920(2) d PD 1
IA I 0.2640(6) 0.2661(16) 0.4066(9) 0.070(4) Uiso 0.080(2) d PD 2
C1 C -0.0331(6) 0.3040(4) 0.4558(2) 0.0393(14) Uani 1 d . .
O1 O -0.0691(4) 0.3086(3) 0.4907(2) 0.0548(13) Uani 1 d . .
C2 C 0.0397(6) 0.1870(4) 0.4203(2) 0.043(2) Uani 1 d . .
O2 O 0.0535(5) 0.1229(3) 0.4384(2) 0.0632(15) Uani 1 d . .
C3 C 0.1902(4) 0.2714(5) 0.4034(3) 0.043(2) Uani 0.920(2) d PD 1
O3 O 0.2832(5) 0.2575(12) 0.4076(6) 0.068(3) Uani 0.920(2) d PD 1
C3A C -0.0576(59) 0.2082(28) 0.3618(6) 0.043 Uiso 0.080(2) d PD 2
O3A O -0.1058(98) 0.1640(62) 0.3394(5) 0.067 Uiso 0.080(2) d PD 2
N11 N 0.0928(4) 0.4253(3) 0.4113(2) 0.0345(11) Uani 1 d . .
N12 N 0.0711(5) 0.4896(3) 0.3815(2) 0.0385(12) Uani 1 d . .
C11 C 0.1194(6) 0.5592(4) 0.3967(2) 0.048(2) Uani 1 d . .
H11 H 0.1166(6) 0.6111(4) 0.3825(2) 0.028(16) Uiso 1 calc R .
C12 C 0.1742(6) 0.5425(4) 0.4370(3) 0.050(2) Uani 1 d . .
H12 H 0.2148(6) 0.5800(4) 0.4549(3) 0.092(30) Uiso 1 calc R .
C13 C 0.1564(6) 0.4582(4) 0.4453(2) 0.040(2) Uani 1 d . .
C14 C 0.1979(6) 0.4102(4) 0.4856(2) 0.049(2) Uani 1 d . .
H14 H 0.1742(6) 0.3517(4) 0.4823(2) 0.035(17) Uiso 1 calc R .
C15 C 0.3287(7) 0.4131(7) 0.4881(4) 0.078(3) Uani 1 d . .
H15A H 0.3539(8) 0.3835(32) 0.5146(12) 0.205(67) Uiso 1 calc R .
H15B H 0.3534(7) 0.4703(7) 0.4898(20) 0.074(27) Uiso 1 calc R .
H15C H 0.3601(7) 0.3873(33) 0.4615(10) 0.101(38) Uiso 1 calc R .
C16 C 0.1464(10) 0.4450(6) 0.5292(3) 0.076(3) Uani 1 d . .
H16A H 0.1699(39) 0.5021(13) 0.5332(10) 0.097(34) Uiso 1 calc R .
H16B H 0.1719(38) 0.4123(23) 0.5546(3) 0.132(43) Uiso 1 calc R .
H16C H 0.0651(10) 0.4425(31) 0.5274(8) 0.066(29) Uiso 1 calc R .
N21 N 0.0895(5) 0.3344(4) 0.3234(2) 0.0424(13) Uani 1 d . .
N22 N 0.0602(5) 0.4132(4) 0.3078(2) 0.0436(14) Uani 1 d . .
C21 C 0.1015(7) 0.4223(5) 0.2657(2) 0.061(2) Uani 1 d . .
H21 H 0.0936(7) 0.4697(5) 0.2477(2) 0.051(20) Uiso 1 calc R .
C22 C 0.1569(8) 0.3511(6) 0.2537(3) 0.068(2) Uani 1 d . .
H22 H 0.1934(8) 0.3407(6) 0.2262(3) 0.046(19) Uiso 1 calc R .
C23 C 0.1483(6) 0.2963(5) 0.2907(2) 0.051(2) Uani 1 d . .
C24 C 0.2011(8) 0.2122(5) 0.2945(3) 0.064(2) Uani 1 d . .
H24 H 0.1765(8) 0.1873(5) 0.3232(3) 0.053(21) Uiso 1 calc R .
C25 C 0.1606(11) 0.1549(7) 0.2558(3) 0.090(3) Uani 1 d . .
H25A H 0.0795(12) 0.1497(26) 0.2570(11) 0.128(49) Uiso 1 calc R .
H25B H 0.1947(35) 0.1007(11) 0.2590(10) 0.068(27) Uiso 1 calc R .
H25C H 0.1823(39) 0.1787(17) 0.2272(3) 0.056(23) Uiso 1 calc R .
C26 C 0.3293(8) 0.2185(7) 0.2953(4) 0.091(3) Uani 1 d . .
H26A H 0.3616(8) 0.1634(7) 0.2952(19) 0.101(36) Uiso 1 calc R .
H26B H 0.3528(9) 0.2478(32) 0.3221(10) 0.173(60) Uiso 1 calc R .
H26C H 0.3549(9) 0.2485(31) 0.2690(11) 0.057(22) Uiso 1 calc R .
N31 N -0.1296(4) 0.3717(3) 0.3759(2) 0.0367(12) Uani 1 d . .
N32 N -0.1167(5) 0.4443(3) 0.3517(2) 0.0428(14) Uani 1 d . .
C31 C -0.2173(6) 0.4809(5) 0.3462(3) 0.053(2) Uani 1 d . .
H31 H -0.2303(6) 0.5309(5) 0.3308(3) 0.054(21) Uiso 1 calc R .
C32 C -0.2981(6) 0.4334(5) 0.3667(3) 0.051(2) Uani 1 d . .
H32 H -0.3754(6) 0.4447(5) 0.3683(3) 0.071(25) Uiso 1 calc R .
C33 C -0.2420(6) 0.3641(4) 0.3849(2) 0.040(2) Uani 1 d . .
C34 C -0.2955(6) 0.2939(5) 0.4108(2) 0.050(2) Uani 1 d . .
H34 H -0.2368(6) 0.2521(5) 0.4173(2) 0.046(19) Uiso 1 calc R .
C35 C -0.3432(9) 0.3262(7) 0.4565(3) 0.074(3) Uani 1 d . .
H35A H -0.2842(17) 0.3544(38) 0.4729(11) 0.213(76) Uiso 1 calc R .
H35B H -0.3706(53) 0.2798(7) 0.4740(10) 0.158(54) Uiso 1 calc R .
H35C H -0.4045(38) 0.3645(32) 0.4508(3) 0.069(25) Uiso 1 calc R .
C36 C -0.3880(7) 0.2521(6) 0.3829(3) 0.073(3) Uani 1 d . .
H36A H -0.4181(30) 0.2053(20) 0.3994(8) 0.082(29) Uiso 1 calc R .
H36B H -0.3567(12) 0.2330(28) 0.3547(8) 0.060(25) Uiso 1 calc R .
H36C H -0.4476(21) 0.2916(11) 0.3770(15) 0.077(29) Uiso 1 calc R .
B B 0.0001(7) 0.4767(5) 0.3382(3) 0.046(2) Uani 1 d . .
H(B) H -0.0133(58) 0.5323(44) 0.3195(23) 0.058(21) Uiso 1 d . .
O4 O -0.1246(14) 0.4631(10) 0.1689(6) 0.249(7) Uiso 1 d . .
C4 C -0.0968(18) 0.4503(12) 0.1284(7) 0.194(8) Uiso 1 d . .
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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 '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
C2 W C3 70.6(3) . . ?
C2 W C1 71.5(3) . . ?
C3 W C1 102.4(3) . . ?
C2 W C3A 64.0(14) . . ?
C1 W C3A 106.1(12) . . ?
C2 W N11 134.7(2) . . ?
C3 W N11 80.4(3) . . ?
C1 W N11 82.1(2) . . ?
C3A W N11 161.1(16) . . ?
C2 W N31 128.3(2) . . ?
C3 W N31 160.8(3) . . ?
C1 W N31 83.7(2) . . ?
C3A W N31 81.6(23) . . ?
N11 W N31 82.5(2) . . ?
C2 W N21 125.3(2) . . ?
C3 W N21 83.4(3) . . ?
C1 W N21 163.0(2) . . ?
C3A W N21 85.6(8) . . ?
N11 W N21 83.2(2) . . ?
N31 W N21 86.0(2) . . ?
C2 W I 69.1(2) . . ?
C3 W I 113.6(2) . . ?
C1 W I 111.6(2) . . ?
N11 W I 156.14(13) . . ?
N31 W I 79.94(14) . . ?
N21 W I 79.61(14) . . ?
C2 W IA 73.0(5) . . ?
C1 W IA 103.3(6) . . ?
C3A W IA 115.0(24) . . ?
N11 W IA 78.4(6) . . ?
N31 W IA 158.5(5) . . ?
N21 W IA 82.0(5) . . ?
O1 C1 W 178.1(6) . . ?
O2 C2 W 174.7(6) . . ?
O3 C3 W 177.2(10) . . ?
O3A C3A W 170.9(44) . . ?
C13 N11 N12 106.6(5) . . ?
C13 N11 W 136.0(4) . . ?
N12 N11 W 117.3(4) . . ?
C11 N12 N11 109.2(5) . . ?
C11 N12 B 128.7(6) . . ?
N11 N12 B 122.1(5) . . ?
N12 C11 C12 109.3(6) . . ?
N12 C11 H11 125.4(4) . . ?
C12 C11 H11 125.4(4) . . ?
C11 C12 C13 105.7(7) . . ?
C11 C12 H12 127.2(4) . . ?
C13 C12 H12 127.2(4) . . ?
N11 C13 C12 109.3(6) . . ?
N11 C13 C14 124.6(6) . . ?
C12 C13 C14 126.1(7) . . ?
C13 C14 C16 110.6(7) . . ?
C13 C14 C15 110.4(7) . . ?
C16 C14 C15 110.2(7) . . ?
C13 C14 H14 108.5(4) . . ?
C16 C14 H14 108.5(5) . . ?
C15 C14 H14 108.5(5) . . ?
C14 C15 H15A 109.5(5) . . ?
C14 C15 H15B 109.5(5) . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5(5) . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5(5) . . ?
C14 C16 H16B 109.5(5) . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5(5) . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 N21 N22 107.6(5) . . ?
C23 N21 W 135.4(5) . . ?
N22 N21 W 116.9(4) . . ?
C21 N22 N21 108.5(6) . . ?
C21 N22 B 129.7(6) . . ?
N21 N22 B 121.6(5) . . ?
N22 C21 C22 109.0(7) . . ?
N22 C21 H21 125.5(5) . . ?
C22 C21 H21 125.5(4) . . ?
C21 C22 C23 106.5(7) . . ?
C21 C22 H22 126.7(4) . . ?
C23 C22 H22 126.7(5) . . ?
N21 C23 C22 108.4(7) . . ?
N21 C23 C24 125.2(6) . . ?
C22 C23 C24 126.3(7) . . ?
C23 C24 C26 111.0(8) . . ?
C23 C24 C25 110.7(8) . . ?
C26 C24 C25 111.2(8) . . ?
C23 C24 H24 107.9(4) . . ?
C26 C24 H24 107.9(5) . . ?
C25 C24 H24 107.9(5) . . ?
C24 C25 H25A 109.5(6) . . ?
C24 C25 H25B 109.5(5) . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5(5) . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5(6) . . ?
C24 C26 H26B 109.5(5) . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5(5) . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 N31 N32 106.6(5) . . ?
C33 N31 W 135.8(4) . . ?
N32 N31 W 117.6(4) . . ?
C31 N32 N31 109.6(6) . . ?
C31 N32 B 128.6(6) . . ?
N31 N32 B 121.7(5) . . ?
N32 C31 C32 108.9(7) . . ?
N32 C31 H31 125.6(4) . . ?
C32 C31 H31 125.6(4) . . ?
C31 C32 C33 106.4(7) . . ?
C31 C32 H32 126.8(4) . . ?
C33 C32 H32 126.8(4) . . ?
N31 C33 C32 108.4(6) . . ?
N31 C33 C34 125.3(6) . . ?
C32 C33 C34 126.2(7) . . ?
C33 C34 C36 110.8(6) . . ?
C33 C34 C35 110.3(7) . . ?
C36 C34 C35 110.9(7) . . ?
C33 C34 H34 108.2(4) . . ?
C36 C34 H34 108.2(5) . . ?
C35 C34 H34 108.2(5) . . ?
C34 C35 H35A 109.5(5) . . ?
C34 C35 H35B 109.5(5) . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5(5) . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5(5) . . ?
C34 C36 H36B 109.5(5) . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5(5) . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N32 B N22 110.3(6) . . ?
N32 B N12 108.6(6) . . ?
N22 B N12 108.9(6) . . ?
N32 B H(B) 106.7(38) . . ?
N22 B H(B) 108.7(38) . . ?
N12 B H(B) 113.6(38) . . ?
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 C2 1.965(7) . ?
W C3 1.985(4) . ?
W C1 1.985(7) . ?
W C3A 1.993(5) . ?
W N11 2.224(5) . ?
W N31 2.248(5) . ?
W N21 2.250(5) . ?
W I 2.8494(7) . ?
W IA 2.857(5) . ?
C1 O1 1.116(8) . ?
C2 O2 1.167(8) . ?
C3 O3 1.124(4) . ?
C3A O3A 1.120(5) . ?
N11 C13 1.357(8) . ?
N11 N12 1.375(7) . ?
N12 C11 1.328(8) . ?
N12 B 1.540(10) . ?
C11 C12 1.377(10) . ?
C11 H11 0.93 . ?
C12 C13 1.384(9) . ?
C12 H12 0.93 . ?
C13 C14 1.496(9) . ?
C14 C16 1.527(10) . ?
C14 C15 1.543(10) . ?
C14 H14 0.98 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
N21 C23 1.335(9) . ?
N21 N22 1.384(7) . ?
N22 C21 1.340(8) . ?
N22 B 1.529(10) . ?
C21 C22 1.359(11) . ?
C21 H21 0.93 . ?
C22 C23 1.403(10) . ?
C22 H22 0.93 . ?
C23 C24 1.484(10) . ?
C24 C26 1.514(13) . ?
C24 C25 1.538(12) . ?
C24 H24 0.98 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
N31 C33 1.355(8) . ?
N31 N32 1.370(7) . ?
N32 C31 1.332(9) . ?
N32 B 1.522(10) . ?
C31 C32 1.359(10) . ?
C31 H31 0.93 . ?
C32 C33 1.395(9) . ?
C32 H32 0.93 . ?
C33 C34 1.497(9) . ?
C34 C36 1.519(10) . ?
C34 C35 1.547(11) . ?
C34 H34 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
B H(B) 1.06(7) . ?
O4 C4 1.25(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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 W C1 O1 -155.1(183) . . . . ?
C3 W C1 O1 140.5(182) . . . . ?
C3A W C1 O1 -100.4(184) . . . . ?
N11 W C1 O1 62.2(183) . . . . ?
N31 W C1 O1 -21.1(183) . . . . ?
N21 W C1 O1 31.9(187) . . . . ?
I W C1 O1 -97.6(183) . . . . ?
IA W C1 O1 138.2(182) . . . . ?
C3 W C2 O2 37.5(69) . . . . ?
C1 W C2 O2 -73.6(69) . . . . ?
C3A W C2 O2 167.1(74) . . . . ?
N11 W C2 O2 -15.9(71) . . . . ?
N31 W C2 O2 -139.2(69) . . . . ?
N21 W C2 O2 103.9(69) . . . . ?
I W C2 O2 163.5(70) . . . . ?
IA W C2 O2 37.3(69) . . . . ?
C2 W C3 O3 146.5(216) . . . . ?
C1 W C3 O3 -148.5(216) . . . . ?
C3A W C3 O3 97.6(216) . . . . ?
N11 W C3 O3 -68.9(216) . . . . ?
N31 W C3 O3 -41.6(218) . . . . ?
N21 W C3 O3 15.3(216) . . . . ?
I W C3 O3 90.9(216) . . . . ?
IA W C3 O3 -37.4(326) . . . . ?
C2 W C3A O3A -161.3(642) . . . . ?
C3 W C3A O3A -109.1(635) . . . . ?
C1 W C3A O3A 139.3(631) . . . . ?
N11 W C3A O3A 25.4(674) . . . . ?
N31 W C3A O3A 58.4(635) . . . . ?
N21 W C3A O3A -28.2(634) . . . . ?
I W C3A O3A -15.2(502) . . . . ?
IA W C3A O3A -107.2(635) . . . . ?
C2 W N11 C13 0.0(8) . . . . ?
C3 W N11 C13 -50.2(6) . . . . ?
C1 W N11 C13 53.9(6) . . . . ?
C3A W N11 C13 171.4(56) . . . . ?
N31 W N11 C13 138.6(6) . . . . ?
N21 W N11 C13 -134.6(6) . . . . ?
I W N11 C13 -178.7(4) . . . . ?
IA W N11 C13 -51.4(8) . . . . ?
C2 W N11 N12 176.5(4) . . . . ?
C3 W N11 N12 126.3(5) . . . . ?
C1 W N11 N12 -129.5(5) . . . . ?
C3A W N11 N12 -12.0(57) . . . . ?
N31 W N11 N12 -44.9(4) . . . . ?
N21 W N11 N12 41.9(4) . . . . ?
I W N11 N12 -2.2(7) . . . . ?
IA W N11 N12 125.1(7) . . . . ?
C13 N11 N12 C11 -0.1(7) . . . . ?
W N11 N12 C11 -177.6(4) . . . . ?
C13 N11 N12 B -179.7(6) . . . . ?
W N11 N12 B 2.8(8) . . . . ?
N11 N12 C11 C12 0.1(8) . . . . ?
B N12 C11 C12 179.6(7) . . . . ?
N12 C11 C12 C13 0.0(8) . . . . ?
N12 N11 C13 C12 0.1(7) . . . . ?
W N11 C13 C12 176.9(5) . . . . ?
N12 N11 C13 C14 179.0(6) . . . . ?
W N11 C13 C14 -4.2(10) . . . . ?
C11 C12 C13 N11 -0.1(8) . . . . ?
C11 C12 C13 C14 -179.0(7) . . . . ?
N11 C13 C14 C16 -116.5(8) . . . . ?
C12 C13 C14 C16 62.2(10) . . . . ?
N11 C13 C14 C15 121.2(8) . . . . ?
C12 C13 C14 C15 -60.1(10) . . . . ?
C2 W N21 C23 -6.5(8) . . . . ?
C3 W N21 C23 54.1(7) . . . . ?
C1 W N21 C23 165.4(8) . . . . ?
C3A W N21 C23 -60.1(24) . . . . ?
N11 W N21 C23 135.2(7) . . . . ?
N31 W N21 C23 -141.9(7) . . . . ?
I W N21 C23 -61.5(7) . . . . ?
IA W N21 C23 56.0(9) . . . . ?
C2 W N21 N22 171.5(4) . . . . ?
C3 W N21 N22 -128.0(5) . . . . ?
C1 W N21 N22 -16.6(11) . . . . ?
C3A W N21 N22 117.9(23) . . . . ?
N11 W N21 N22 -46.9(4) . . . . ?
N31 W N21 N22 36.0(4) . . . . ?
I W N21 N22 116.5(4) . . . . ?
IA W N21 N22 -126.0(7) . . . . ?
C23 N21 N22 C21 -0.1(8) . . . . ?
W N21 N22 C21 -178.6(5) . . . . ?
C23 N21 N22 B -175.0(6) . . . . ?
W N21 N22 B 6.5(8) . . . . ?
N21 N22 C21 C22 0.1(9) . . . . ?
B N22 C21 C22 174.5(7) . . . . ?
N22 C21 C22 C23 -0.1(10) . . . . ?
N22 N21 C23 C22 0.0(9) . . . . ?
W N21 C23 C22 178.1(6) . . . . ?
N22 N21 C23 C24 176.6(7) . . . . ?
W N21 C23 C24 -5.3(12) . . . . ?
C21 C22 C23 N21 0.1(10) . . . . ?
C21 C22 C23 C24 -176.5(8) . . . . ?
N21 C23 C24 C26 -110.7(9) . . . . ?
C22 C23 C24 C26 65.3(11) . . . . ?
N21 C23 C24 C25 125.4(9) . . . . ?
C22 C23 C24 C25 -58.6(12) . . . . ?
C2 W N31 C33 11.2(7) . . . . ?
C3 W N31 C33 -159.1(8) . . . . ?
C1 W N31 C33 -49.2(6) . . . . ?
C3A W N31 C33 58.2(11) . . . . ?
N11 W N31 C33 -132.0(6) . . . . ?
N21 W N31 C33 144.3(6) . . . . ?
I W N31 C33 64.2(6) . . . . ?
IA W N31 C33 -159.6(16) . . . . ?
C2 W N31 N32 -171.8(4) . . . . ?
C3 W N31 N32 17.9(10) . . . . ?
C1 W N31 N32 127.9(5) . . . . ?
C3A W N31 N32 -124.7(10) . . . . ?
N11 W N31 N32 45.0(4) . . . . ?
N21 W N31 N32 -38.6(4) . . . . ?
I W N31 N32 -118.7(4) . . . . ?
IA W N31 N32 17.5(17) . . . . ?
C33 N31 N32 C31 0.4(7) . . . . ?
W N31 N32 C31 -177.4(5) . . . . ?
C33 N31 N32 B 175.9(6) . . . . ?
W N31 N32 B -2.0(8) . . . . ?
N31 N32 C31 C32 0.2(8) . . . . ?
B N32 C31 C32 -174.8(7) . . . . ?
N32 C31 C32 C33 -0.8(8) . . . . ?
N32 N31 C33 C32 -0.9(7) . . . . ?
W N31 C33 C32 176.4(5) . . . . ?
N32 N31 C33 C34 -179.8(6) . . . . ?
W N31 C33 C34 -2.6(10) . . . . ?
C31 C32 C33 N31 1.1(8) . . . . ?
C31 C32 C33 C34 180.0(7) . . . . ?
N31 C33 C34 C36 -124.1(8) . . . . ?
C32 C33 C34 C36 57.1(10) . . . . ?
N31 C33 C34 C35 112.7(8) . . . . ?
C32 C33 C34 C35 -66.1(9) . . . . ?
C31 N32 B N22 -124.6(7) . . . . ?
N31 N32 B N22 61.0(8) . . . . ?
C31 N32 B N12 116.2(8) . . . . ?
N31 N32 B N12 -58.3(8) . . . . ?
C21 N22 B N32 122.4(8) . . . . ?
N21 N22 B N32 -63.8(8) . . . . ?
C21 N22 B N12 -118.6(8) . . . . ?
N21 N22 B N12 55.2(8) . . . . ?
C11 N12 B N32 -121.2(7) . . . . ?
N11 N12 B N32 58.3(8) . . . . ?
C11 N12 B N22 118.7(7) . . . . ?
N11 N12 B N22 -61.8(8) . . . . ?
