#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322701.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_4322701
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            'C18 H22 B Br4 N7 O W'
_chemical_formula_weight         866.73
_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   difmap
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 128.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.245(4)
_cell_length_b                   19.077(4)
_cell_length_c                   15.639(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      7.7
_cell_volume                     5186(2)
_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 CAD4MachS 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5274
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.644
_exptl_absorpt_correction_T_max  0.2714
_exptl_absorpt_correction_T_min  0.1900
_exptl_absorpt_correction_type   'gaussian integration (Sheldrick, 1976)'
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_obs          0.0515
_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)+(0.0561P)²+31.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1061
_reflns_number_observed          3179
_reflns_number_total             4569
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970838w_2.cif
_cod_data_source_block           '[L^Br^Br(MeCN)(CO)]'
_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^)+(0.0561P)^2^+31.6600P] 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^)+(0.0561P)^2^+31.6600P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5186.0(17)
_cod_database_code               4322701
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W W 0.27866(2) 0.02847(2) 0.15802(4) 0.0492(2) Uani 1 d D 1
Br1 Br 0.43910(10) 0.21535(9) 0.57234(13) 0.1193(7) Uani 1 d . 1
Br2 Br 0.00602(8) -0.07763(9) 0.13226(13) 0.0952(5) Uani 1 d . 1
Br3 Br 0.12562(9) 0.25705(7) -0.18891(11) 0.0888(5) Uani 1 d . 1
N11 N 0.3127(5) 0.1063(4) 0.2904(7) 0.052(2) Uani 1 d . 1
N12 N 0.2590(5) 0.1497(5) 0.2771(7) 0.052(2) Uani 1 d . 1
C11 C 0.4545(7) 0.0888(8) 0.4331(12) 0.107(6) Uani 1 d . 1
H11A H 0.4778(32) 0.0783(45) 0.5003(59) 0.112(30) Uiso 1 calc R 1
H11B H 0.4825(32) 0.1168(30) 0.4286(71) 0.112(30) Uiso 1 calc R 1
H11C H 0.4460(10) 0.0514(41) 0.3967(58) 0.112(30) Uiso 1 calc R 1
C12 C 0.3790(6) 0.1239(6) 0.3869(10) 0.071(4) Uani 1 d . 1
C13 C 0.3644(7) 0.1771(6) 0.4326(10) 0.066(3) Uani 1 d . 1
C14 C 0.2891(7) 0.1919(6) 0.3646(9) 0.060(3) Uani 1 d . 1
C15 C 0.2435(8) 0.2426(7) 0.3741(11) 0.084(4) Uani 1 d . 1
H15A H 0.2133(38) 0.2187(16) 0.3869(62) 0.088(24) Uiso 1 calc R 1
H15B H 0.2119(38) 0.2682(32) 0.3093(46) 0.088(24) Uiso 1 calc R 1
H15C H 0.2765(21) 0.2731(32) 0.4321(54) 0.088(24) Uiso 1 calc R 1
N21 N 0.1747(5) 0.0150(4) 0.1452(7) 0.049(2) Uani 1 d . 1
N22 N 0.1446(4) 0.0709(4) 0.1617(6) 0.050(2) Uani 1 d . 1
C21 C 0.1456(7) -0.1132(6) 0.1125(10) 0.076(4) Uani 1 d . 1
H21A H 0.2006(36) -0.1270(18) 0.1728(49) 0.104(26) Uiso 1 calc R 1
H21B H 0.1354(42) -0.1152(11) 0.0401(53) 0.104(26) Uiso 1 calc R 1
H21C H 0.1100(37) -0.1466(22) 0.1113(62) 0.104(26) Uiso 1 calc R 1
C22 C 0.1323(6) -0.0414(5) 0.1319(8) 0.057(3) Uani 1 d . 1
C23 C 0.0772(6) -0.0197(7) 0.1402(9) 0.063(3) Uani 1 d . 1
C24 C 0.0864(6) 0.0500(6) 0.1610(9) 0.057(3) Uani 1 d . 1
C25 C 0.0433(7) 0.0990(7) 0.1788(11) 0.081(4) Uani 1 d . 1
H25A H 0.0646(52) 0.0997(55) 0.2492(71) 0.180(48) Uiso 1 calc R 1
H25B H -0.0052(51) 0.0849(43) 0.1401(96) 0.180(48) Uiso 1 calc R 1
H25C H 0.0446(67) 0.1417(44) 0.1577(107) 0.180(48) Uiso 1 calc R 1
N31 N 0.2112(4) 0.1147(4) 0.0507(7) 0.044(2) Uani 1 d . 1
N32 N 0.1738(4) 0.1587(4) 0.0735(7) 0.048(2) Uani 1 d . 1
C31 C 0.2317(7) 0.1063(8) -0.0885(10) 0.084(5) Uani 1 d . 1
H31A H 0.2814(42) 0.0988(48) -0.0371(45) 0.127(33) Uiso 1 calc R 1
H31B H 0.2247(52) 0.1341(33) -0.1393(69) 0.127(33) Uiso 1 calc R 1
H31C H 0.2080(44) 0.0659(40) -0.1184(75) 0.127(33) Uiso 1 calc R 1
C32 C 0.1995(5) 0.1402(5) -0.0394(8) 0.049(2) Uani 1 d . 1
C33 C 0.1561(6) 0.1991(5) -0.0719(8) 0.052(3) Uani 1 d . 1
C34 C 0.1384(5) 0.2106(5) -0.0027(9) 0.053(3) Uani 1 d . 1
C35 C 0.0922(7) 0.2672(6) -0.0025(11) 0.079(4) Uani 1 d . 1
H35A H 0.0681(45) 0.2937(36) -0.0657(58) 0.123(32) Uiso 1 calc R 1
H35B H 0.1244(25) 0.2957(35) 0.0580(61) 0.123(32) Uiso 1 calc R 1
H35C H 0.0555(44) 0.2474(15) 0.0004(75) 0.123(32) Uiso 1 calc R 1
B B 0.1756(6) 0.1451(6) 0.1716(9) 0.048(3) Uani 1 d . 1
H(B) H 0.1425(34) 0.1814(37) 0.1732(10) 0.063(30) Uiso 1 calc R 1
N1 N 0.3805(7) 0.0666(6) 0.1977(11) 0.079(3) Uani 0.931(4) d P 1
C1 C 0.3605(9) 0.0247(9) 0.1374(14) 0.082(4) Uani 0.931(4) d P 1
C2 C 0.3903(13) -0.0122(13) 0.0875(20) 0.169(11) Uani 0.931(4) d P 1
H2A H 0.3480(13) -0.0282(56) 0.0156(45) 0.150 Uiso 0.931(4) calc PR 1
H2B H 0.4207(61) -0.0517(40) 0.1321(58) 0.150 Uiso 0.931(4) calc PR 1
H2C H 0.4216(57) 0.0193(23) 0.0824(91) 0.150 Uiso 0.931(4) calc PR 1
C3 C 0.2453(9) -0.0369(8) 0.0461(12) 0.084(5) Uani 0.931(4) d P 1
O1 O 0.2190(8) -0.0766(7) -0.0248(9) 0.115(5) Uani 0.931(4) d P 1
Br4 Br 0.33960(7) -0.06602(6) 0.30556(11) 0.0683(5) Uani 0.931(4) d PD 1
Br4' Br 0.1991(17) -0.0431(16) -0.0186(17) 0.106(11) Uiso 0.069(4) d PD 2
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'
Br Br -0.2901 2.4595 '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
C3 W C1 72.7(7) . . ?
C3 W N1 103.5(6) . . ?
C1 W N1 30.9(5) . . ?
C3 W N31 95.9(5) . . ?
C1 W N31 99.2(5) . . ?
N1 W N31 93.8(4) . . ?
C3 W N21 93.1(5) . . ?
C1 W N21 165.8(5) . . ?
N1 W N21 162.9(4) . . ?
N31 W N21 80.6(3) . . ?
C3 W N11 177.0(5) . . ?
C1 W N11 110.3(6) . . ?
N1 W N11 79.4(4) . . ?
N31 W N11 83.3(3) . . ?
N21 W N11 83.8(3) . . ?
C3 W Br4 92.9(4) . . ?
C1 W Br4 95.4(4) . . ?
N1 W Br4 96.4(3) . . ?
N31 W Br4 164.6(2) . . ?
N21 W Br4 86.3(2) . . ?
N11 W Br4 87.2(2) . . ?
C12 N11 N12 105.3(9) . . ?
C12 N11 W 134.6(8) . . ?
N12 N11 W 120.1(6) . . ?
C14 N12 N11 112.1(9) . . ?
C14 N12 B 128.8(9) . . ?
N11 N12 B 119.1(8) . . ?
C12 C11 H11A 109.5(8) . . ?
C12 C11 H11B 109.5(7) . . ?
H11A C11 H11B 109.47(7) . . ?
C12 C11 H11C 109.5(7) . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C12 C13 108.5(10) . . ?
N11 C12 C11 122.9(12) . . ?
C13 C12 C11 128.6(12) . . ?
C14 C13 C12 108.8(10) . . ?
C14 C13 Br1 127.0(10) . . ?
C12 C13 Br1 124.1(9) . . ?
C13 C14 N12 105.3(11) . . ?
C13 C14 C15 131.0(11) . . ?
N12 C14 C15 123.7(11) . . ?
C14 C15 H15A 109.5(7) . . ?
C14 C15 H15B 109.5(7) . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5(7) . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.47(5) . . ?
C22 N21 N22 105.7(8) . . ?
C22 N21 W 134.0(7) . . ?
N22 N21 W 120.1(6) . . ?
C24 N22 N21 110.5(9) . . ?
C24 N22 B 129.8(9) . . ?
N21 N22 B 119.6(8) . . ?
C22 C21 H21A 109.5(6) . . ?
C22 C21 H21B 109.5(7) . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5(7) . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N21 C22 C23 108.8(10) . . ?
N21 C22 C21 123.9(11) . . ?
C23 C22 C21 127.3(10) . . ?
C24 C23 C22 108.0(10) . . ?
C24 C23 Br2 126.3(9) . . ?
C22 C23 Br2 125.7(9) . . ?
N22 C24 C23 107.0(10) . . ?
N22 C24 C25 122.8(11) . . ?
C23 C24 C25 130.2(11) . . ?
C24 C25 H25A 109.5(7) . . ?
C24 C25 H25B 109.5(7) . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5(7) . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 N31 N32 107.2(8) . . ?
C32 N31 W 132.4(6) . . ?
N32 N31 W 120.3(6) . . ?
C34 N32 N31 109.3(8) . . ?
C34 N32 B 129.8(9) . . ?
N31 N32 B 120.9(8) . . ?
C32 C31 H31A 109.5(6) . . ?
C32 C31 H31B 109.5(6) . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5(7) . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N31 C32 C33 108.5(9) . . ?
N31 C32 C31 122.7(9) . . ?
C33 C32 C31 128.7(10) . . ?
C32 C33 C34 108.8(9) . . ?
C32 C33 Br3 126.6(9) . . ?
C34 C33 Br3 124.6(8) . . ?
N32 C34 C33 106.2(9) . . ?
N32 C34 C35 123.2(11) . . ?
C33 C34 C35 130.6(10) . . ?
C34 C35 H35A 109.5(7) . . ?
C34 C35 H35B 109.5(6) . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5(6) . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N32 B N12 109.0(8) . . ?
N32 B N22 108.9(8) . . ?
N12 B N22 109.0(8) . . ?
N32 B H(B) 109.9(5) . . ?
N12 B H(B) 109.9(6) . . ?
N22 B H(B) 109.9(5) . . ?
C1 N1 W 72.8(11) . . ?
N1 C1 C2 136.4(20) . . ?
N1 C1 W 76.3(11) . . ?
C2 C1 W 147.0(16) . . ?
C1 C2 H2A 109.5(12) . . ?
C1 C2 H2B 109.5(10) . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5(12) . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 W 174.5(15) . . ?
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 C3 1.88(2) . ?
W C1 2.038(15) . ?
W N1 2.072(12) . ?
W N31 2.152(8) . ?
W N21 2.208(8) . ?
W N11 2.259(8) . ?
W Br4 2.5509(14) . ?
Br1 C13 1.880(11) . ?
Br2 C23 1.870(11) . ?
Br3 C33 1.866(10) . ?
N11 C12 1.338(13) . ?
N11 N12 1.359(11) . ?
N12 C14 1.351(13) . ?
N12 B 1.534(14) . ?
C11 C12 1.51(2) . ?
C11 H11A 0.86(7) . ?
C11 H11B 0.86(7) . ?
C11 H11C 0.86(7) . ?
C12 C13 1.39(2) . ?
C13 C14 1.34(2) . ?
C14 C15 1.48(2) . ?
C15 H15A 0.93(6) . ?
C15 H15B 0.93(6) . ?
C15 H15C 0.93(6) . ?
N21 C22 1.359(12) . ?
N21 N22 1.366(11) . ?
N22 C24 1.348(12) . ?
N22 B 1.541(14) . ?
C21 C22 1.47(2) . ?
C21 H21A 1.01(6) . ?
C21 H21B 1.01(6) . ?
C21 H21C 1.01(6) . ?
C22 C23 1.37(2) . ?
C23 C24 1.35(2) . ?
C24 C25 1.48(2) . ?
C25 H25A 0.89(9) . ?
C25 H25B 0.89(9) . ?
C25 H25C 0.89(9) . ?
N31 C32 1.353(12) . ?
N31 N32 1.377(10) . ?
N32 C34 1.359(12) . ?
N32 B 1.532(14) . ?
C31 C32 1.485(15) . ?
C31 H31A 0.88(7) . ?
C31 H31B 0.88(7) . ?
C31 H31C 0.88(7) . ?
C32 C33 1.356(14) . ?
C33 C34 1.380(15) . ?
C34 C35 1.492(14) . ?
C35 H35A 0.93(7) . ?
C35 H35B 0.93(7) . ?
C35 H35C 0.93(7) . ?
B H(B) 1.02(10) . ?
N1 C1 1.10(2) . ?
C1 C2 1.48(2) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 O1 1.16(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
C3 W N11 C12 148.1(89) . . . . ?
C1 W N11 C12 -38.7(12) . . . . ?
N1 W N11 C12 -41.0(10) . . . . ?
N31 W N11 C12 -136.1(10) . . . . ?
N21 W N11 C12 142.6(11) . . . . ?
Br4 W N11 C12 56.0(10) . . . . ?
C3 W N11 N12 -34.4(93) . . . . ?
C1 W N11 N12 138.8(8) . . . . ?
N1 W N11 N12 136.4(8) . . . . ?
N31 W N11 N12 41.3(7) . . . . ?
N21 W N11 N12 -39.9(7) . . . . ?
Br4 W N11 N12 -126.5(7) . . . . ?
C12 N11 N12 C14 -2.7(12) . . . . ?
W N11 N12 C14 179.2(6) . . . . ?
C12 N11 N12 B 178.0(9) . . . . ?
W N11 N12 B -0.1(11) . . . . ?
N12 N11 C12 C13 1.4(12) . . . . ?
W N11 C12 C13 179.2(7) . . . . ?
N12 N11 C12 C11 -179.2(11) . . . . ?
W N11 C12 C11 -1.5(18) . . . . ?
N11 C12 C13 C14 0.3(14) . . . . ?
C11 C12 C13 C14 -179.0(13) . . . . ?
N11 C12 C13 Br1 176.1(8) . . . . ?
C11 C12 C13 Br1 -3.2(19) . . . . ?
C12 C13 C14 N12 -1.9(13) . . . . ?
Br1 C13 C14 N12 -177.6(8) . . . . ?
C12 C13 C14 C15 179.0(12) . . . . ?
Br1 C13 C14 C15 3.3(19) . . . . ?
N11 N12 C14 C13 2.9(12) . . . . ?
B N12 C14 C13 -178.0(10) . . . . ?
N11 N12 C14 C15 -177.9(10) . . . . ?
B N12 C14 C15 1.2(17) . . . . ?
C3 W N21 C22 41.5(10) . . . . ?
C1 W N21 C22 46.4(22) . . . . ?
N1 W N21 C22 -151.1(12) . . . . ?
N31 W N21 C22 137.0(9) . . . . ?
N11 W N21 C22 -138.7(9) . . . . ?
Br4 W N21 C22 -51.2(9) . . . . ?
C3 W N21 N22 -145.1(8) . . . . ?
C1 W N21 N22 -140.3(18) . . . . ?
N1 W N21 N22 22.2(16) . . . . ?
N31 W N21 N22 -49.7(7) . . . . ?
N11 W N21 N22 34.6(7) . . . . ?
Br4 W N21 N22 122.1(7) . . . . ?
C22 N21 N22 C24 1.2(10) . . . . ?
W N21 N22 C24 -173.8(6) . . . . ?
C22 N21 N22 B -175.6(8) . . . . ?
W N21 N22 B 9.4(11) . . . . ?
N22 N21 C22 C23 0.1(11) . . . . ?
W N21 C22 C23 174.1(7) . . . . ?
N22 N21 C22 C21 -179.6(10) . . . . ?
W N21 C22 C21 -5.6(16) . . . . ?
N21 C22 C23 C24 -1.3(13) . . . . ?
C21 C22 C23 C24 178.4(11) . . . . ?
N21 C22 C23 Br2 -178.0(7) . . . . ?
C21 C22 C23 Br2 1.7(17) . . . . ?
N21 N22 C24 C23 -2.1(12) . . . . ?
B N22 C24 C23 174.4(10) . . . . ?
N21 N22 C24 C25 179.0(10) . . . . ?
B N22 C24 C25 -4.6(17) . . . . ?
C22 C23 C24 N22 2.1(12) . . . . ?
Br2 C23 C24 N22 178.7(7) . . . . ?
C22 C23 C24 C25 -179.1(11) . . . . ?
Br2 C23 C24 C25 -2.4(19) . . . . ?
C3 W N31 C32 -46.3(10) . . . . ?
C1 W N31 C32 27.1(10) . . . . ?
N1 W N31 C32 57.7(9) . . . . ?
N21 W N31 C32 -138.6(9) . . . . ?
N11 W N31 C32 136.6(9) . . . . ?
Br4 W N31 C32 -171.0(6) . . . . ?
C3 W N31 N32 138.3(8) . . . . ?
C1 W N31 N32 -148.3(8) . . . . ?
N1 W N31 N32 -117.7(7) . . . . ?
N21 W N31 N32 46.0(6) . . . . ?
N11 W N31 N32 -38.8(6) . . . . ?
Br4 W N31 N32 13.6(13) . . . . ?
C32 N31 N32 C34 0.7(10) . . . . ?
W N31 N32 C34 177.2(6) . . . . ?
C32 N31 N32 B -179.8(8) . . . . ?
W N31 N32 B -3.4(11) . . . . ?
N32 N31 C32 C33 0.4(10) . . . . ?
W N31 C32 C33 -175.5(7) . . . . ?
N32 N31 C32 C31 179.8(10) . . . . ?
W N31 C32 C31 3.9(15) . . . . ?
N31 C32 C33 C34 -1.3(11) . . . . ?
C31 C32 C33 C34 179.3(11) . . . . ?
N31 C32 C33 Br3 177.7(7) . . . . ?
C31 C32 C33 Br3 -1.6(17) . . . . ?
N31 N32 C34 C33 -1.5(10) . . . . ?
B N32 C34 C33 179.1(9) . . . . ?
N31 N32 C34 C35 179.7(9) . . . . ?
B N32 C34 C35 0.3(16) . . . . ?
C32 C33 C34 N32 1.7(11) . . . . ?
Br3 C33 C34 N32 -177.4(7) . . . . ?
C32 C33 C34 C35 -179.6(10) . . . . ?
Br3 C33 C34 C35 1.3(16) . . . . ?
C34 N32 B N12 -118.2(10) . . . . ?
N31 N32 B N12 62.4(11) . . . . ?
C34 N32 B N22 122.9(10) . . . . ?
N31 N32 B N22 -56.4(11) . . . . ?
C14 N12 B N32 122.5(11) . . . . ?
N11 N12 B N32 -58.4(11) . . . . ?
C14 N12 B N22 -118.7(11) . . . . ?
N11 N12 B N22 60.4(12) . . . . ?
C24 N22 B N32 -124.4(11) . . . . ?
N21 N22 B N32 51.8(11) . . . . ?
C24 N22 B N12 116.8(11) . . . . ?
N21 N22 B N12 -67.1(11) . . . . ?
C3 W N1 C1 -4.7(12) . . . . ?
C1 W N1 C1 0.0 . . . . ?
N31 W N1 C1 -101.7(10) . . . . ?
N21 W N1 C1 -171.8(11) . . . . ?
N11 W N1 C1 175.8(11) . . . . ?
Br4 W N1 C1 89.9(10) . . . . ?
W N1 C1 C2 -174.4(24) . . . . ?
W N1 C1 W 0.0 . . . . ?
C3 W C1 N1 175.2(12) . . . . ?
N1 W C1 N1 0.0 . . . . ?
N31 W C1 N1 81.8(10) . . . . ?
N21 W C1 N1 170.1(13) . . . . ?
N11 W C1 N1 -4.5(11) . . . . ?
Br4 W C1 N1 -93.4(10) . . . . ?
C3 W C1 C2 -11.9(22) . . . . ?
N1 W C1 C2 172.9(30) . . . . ?
N31 W C1 C2 -105.3(23) . . . . ?
N21 W C1 C2 -17.0(37) . . . . ?
N11 W C1 C2 168.5(22) . . . . ?
Br4 W C1 C2 79.5(23) . . . . ?
C1 W C3 O1 -163.7(142) . . . . ?
N1 W C3 O1 -161.1(140) . . . . ?
N31 W C3 O1 -65.8(141) . . . . ?
N21 W C3 O1 15.1(141) . . . . ?
N11 W C3 O1 9.6(219) . . . . ?
Br4 W C3 O1 101.5(141) . . . . ?
