#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010189.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_7010189
loop_
_publ_author_name
'Berridge, Timothy E.'
'Barton, Matthew T.'
'Hamor, Thomas A.'
'Jones, Christopher J.'
'McQuillan, Ferida S.'
'Paxton, Keith'
'Rowley, Natalie M.'
_publ_section_title
;
 The syntheses of metallomacrocycles containing unsymmetrical bridging
 ligands and the crystal structures of
 DL-[Mo{HB(3,5-Me2C3HN2)3}(NO)(OC6H4CH2CH2O-4)]2·2CH2Cl2 and
 DL-[W{HB(3,5-Me2C3HN2)3}(NO)(OC6H3NO2-4-CH2CH2O-3)]2·
 CH2Cl2 †
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4645
_journal_paper_doi               10.1039/b006716o
_journal_year                    2000
_chemical_formula_sum            'C47 H60 B2 Cl2 N16 O10 W2'
_chemical_formula_weight         1469.33
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.489(4)
_cell_length_b                   24.166(9)
_cell_length_c                   20.568(11)
_cell_measurement_reflns_used    22489
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      1.30
_cell_volume                     6200(5)
_computing_cell_refinement       'R-Axis II software'
_computing_data_collection       'R-Axis II software'
_computing_data_reduction        TeXsan
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    Texsan
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Rigaku R-Axis II area detector'
_diffrn_measurement_method       'image-plate scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22489
_diffrn_reflns_theta_max         22.01
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    3.857
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         7371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0821P)²+8.2385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1518
_refine_ls_wR_factor_ref         0.1669
_reflns_number_observed          5668
_reflns_number_total             7371
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006716o.txt
_cod_data_source_block           tim825rnnn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0821P)^2^+8.2385P] 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^)+( 0.0821P)^2^+8.2385P] 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        6200.1(45)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010189
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.39586(5) 0.04012(2) 0.70392(3) 0.0612(2) Uani 1 d . .
W2 W 0.15235(5) -0.19361(2) 0.91015(3) 0.0619(2) Uani 1 d . .
O1 O 0.4530(7) 0.0670(4) 0.7876(4) 0.067(2) Uani 1 d . .
O2 O 0.4561(8) -0.0308(3) 0.7017(4) 0.068(2) Uani 1 d . .
O3 O 0.1820(10) 0.0095(5) 0.7491(6) 0.110(4) Uani 1 d . .
O4 O 0.2796(7) -0.2335(4) 0.8860(4) 0.070(2) Uani 1 d . .
O5 O 0.2120(7) -0.1325(3) 0.9562(4) 0.069(2) Uani 1 d . .
O6 O 0.1139(10) -0.1362(5) 0.7836(5) 0.113(4) Uani 1 d . .
O7 O 0.3869(9) 0.0723(5) 1.0859(5) 0.094(3) Uani 1 d . .
O8 O 0.2875(10) 0.0040(5) 1.0626(5) 0.100(4) Uani 1 d . .
O9 O 0.5618(21) -0.1834(6) 0.6491(10) 0.258(14) Uani 1 d . .
O10 O 0.5871(10) -0.2633(5) 0.6598(6) 0.120(4) Uani 1 d . .
N1 N 0.5559(10) 0.0640(5) 0.6729(6) 0.066(3) Uani 1 d . .
N2 N 0.5674(10) 0.0963(4) 0.6185(5) 0.063(3) Uani 1 d . .
N3 N 0.3504(9) 0.0340(4) 0.6020(6) 0.066(3) Uani 1 d . .
N4 N 0.4013(10) 0.0658(5) 0.5569(6) 0.074(3) Uani 1 d . .
N5 N 0.3542(9) 0.1256(4) 0.6797(5) 0.069(3) Uani 1 d . .
N6 N 0.3966(9) 0.1499(4) 0.6248(5) 0.068(3) Uani 1 d . .
N7 N 0.2702(10) 0.0218(5) 0.7301(6) 0.077(3) Uani 1 d . .
N8 N 0.1885(9) -0.2361(4) 1.0054(5) 0.061(3) Uani 1 d . .
N9 N 0.1129(9) -0.2675(5) 1.0329(5) 0.066(3) Uani 1 d . .
N10 N -0.0010(10) -0.1773(5) 0.9482(6) 0.086(4) Uani 1 d . .
N11 N -0.0442(10) -0.2142(5) 0.9926(6) 0.073(3) Uani 1 d . .
N12 N 0.0617(9) -0.2681(5) 0.8847(6) 0.076(3) Uani 1 d . .
N13 N 0.0094(9) -0.2976(5) 0.9317(6) 0.075(3) Uani 1 d . .
N14 N 0.1278(9) -0.1614(6) 0.8361(6) 0.083(4) Uani 1 d . .
N15 N 0.3501(12) 0.0392(6) 1.0483(6) 0.079(4) Uani 1 d . .
N16 N 0.5530(13) -0.2231(6) 0.6794(7) 0.100(5) Uani 1 d . .
C1 C 0.6764(13) 0.0174(7) 0.7554(8) 0.098(5) Uani 1 d . .
H1A H 0.6788(13) 0.0404(7) 0.7935(8) 0.147 Uiso 1 calc R .
H1B H 0.7443(13) -0.0008(7) 0.7519(8) 0.147 Uiso 1 calc R .
H1C H 0.6211(13) -0.0099(7) 0.7587(8) 0.147 Uiso 1 calc R .
C2 C 0.6533(14) 0.0519(6) 0.6969(8) 0.076(4) Uani 1 d . .
C3 C 0.7329(12) 0.0762(6) 0.6556(7) 0.072(4) Uani 1 d . .
H3 H 0.8072(12) 0.0740(6) 0.6605(7) 0.086 Uiso 1 calc R .
C4 C 0.6733(13) 0.1025(5) 0.6090(7) 0.066(4) Uani 1 d . .
C5 C 0.7108(13) 0.1363(5) 0.5528(7) 0.084(5) Uani 1 d . .
H5A H 0.6873(13) 0.1739(5) 0.5572(7) 0.127 Uiso 1 calc R .
H5B H 0.6812(13) 0.1213(5) 0.5126(7) 0.127 Uiso 1 calc R .
H5C H 0.7876(13) 0.1353(5) 0.5528(7) 0.127 Uiso 1 calc R .
C6 C 0.2181(14) -0.0430(6) 0.5950(8) 0.097(5) Uani 1 d . .
H6A H 0.1606(14) -0.0254(6) 0.6164(8) 0.145 Uiso 1 calc R .
H6B H 0.2607(14) -0.0643(6) 0.6261(8) 0.145 Uiso 1 calc R .
H6C H 0.1890(14) -0.0671(6) 0.5614(8) 0.145 Uiso 1 calc R .
C7 C 0.2855(12) -0.0006(6) 0.5659(7) 0.071(4) Uani 1 d . .
C8 C 0.2973(14) 0.0077(6) 0.5018(8) 0.086(5) Uani 1 d . .
H8 H 0.2627(14) -0.0117(6) 0.4679(8) 0.103 Uiso 1 calc R .
C9 C 0.3694(14) 0.0499(7) 0.4959(7) 0.081(5) Uani 1 d . .
C10 C 0.4134(16) 0.0760(8) 0.4351(7) 0.120(7) Uani 1 d . .
H10A H 0.3549(16) 0.0860(8) 0.4054(7) 0.181 Uiso 1 calc R .
H10B H 0.4588(16) 0.0499(8) 0.4145(7) 0.181 Uiso 1 calc R .
H10C H 0.4540(16) 0.1084(8) 0.4471(7) 0.181 Uiso 1 calc R .
C11 C 0.2310(12) 0.1507(6) 0.7655(7) 0.084(5) Uani 1 d . .
H11A H 0.1629(12) 0.1692(6) 0.7630(7) 0.126 Uiso 1 calc R .
H11B H 0.2725(12) 0.1637(6) 0.8030(7) 0.126 Uiso 1 calc R .
H11C H 0.2199(12) 0.1115(6) 0.7693(7) 0.126 Uiso 1 calc R .
C12 C 0.2893(11) 0.1624(6) 0.7057(7) 0.065(4) Uani 1 d . .
C13 C 0.2904(13) 0.2108(6) 0.6702(8) 0.082(5) Uani 1 d . .
H13 H 0.2523(13) 0.2428(6) 0.6787(8) 0.099 Uiso 1 calc R .
C14 C 0.3575(13) 0.2035(6) 0.6199(8) 0.078(4) Uani 1 d . .
C15 C 0.3909(15) 0.2413(6) 0.5686(8) 0.106(6) Uani 1 d . .
H15A H 0.3988(15) 0.2210(6) 0.5290(8) 0.160 Uiso 1 calc R .
H15B H 0.4582(15) 0.2581(6) 0.5819(8) 0.160 Uiso 1 calc R .
H15C H 0.3376(15) 0.2696(6) 0.5614(8) 0.160 Uiso 1 calc R .
C16 C 0.3772(12) -0.2094(7) 1.0308(8) 0.091(5) Uani 1 d . .
H16A H 0.4232(12) -0.2331(7) 1.0072(8) 0.137 Uiso 1 calc R .
H16B H 0.4133(12) -0.1985(7) 1.0711(8) 0.137 Uiso 1 calc R .
H16C H 0.3598(12) -0.1771(7) 1.0053(8) 0.137 Uiso 1 calc R .
C17 C 0.2766(13) -0.2397(5) 1.0446(7) 0.073(4) Uani 1 d . .
C18 C 0.2558(14) -0.2738(7) 1.0973(7) 0.080(4) Uani 1 d . .
H18 H 0.3032(14) -0.2835(7) 1.1317(7) 0.096 Uiso 1 calc R .
C19 C 0.1535(14) -0.2897(6) 1.0881(7) 0.076(4) Uani 1 d . .
C20 C 0.0869(14) -0.3277(6) 1.1291(7) 0.096(5) Uani 1 d . .
H20A H 0.0348(14) -0.3062(6) 1.1508(7) 0.144 Uiso 1 calc R .
H20B H 0.1330(14) -0.3462(6) 1.1608(7) 0.144 Uiso 1 calc R .
H20C H 0.0510(14) -0.3546(6) 1.1015(7) 0.144 Uiso 1 calc R .
C21 C -0.0455(16) -0.0806(8) 0.9066(11) 0.140(8) Uani 1 d . .
H21A H -0.0852(16) -0.0500(8) 0.9230(11) 0.210 Uiso 1 calc R .
H21B H -0.0684(16) -0.0876(8) 0.8622(11) 0.210 Uiso 1 calc R .
H21C H 0.0296(16) -0.0719(8) 0.9091(11) 0.210 Uiso 1 calc R .
C22 C -0.0654(14) -0.1323(7) 0.9477(9) 0.096(5) Uani 1 d . .
C23 C -0.1435(15) -0.1395(10) 0.9922(10) 0.124(7) Uani 1 d . .
H23 H -0.1959(15) -0.1139(10) 1.0021(10) 0.149 Uiso 1 calc R .
C24 C -0.1300(13) -0.1917(9) 1.0194(9) 0.102(6) Uani 1 d . .
C25 C -0.1900(14) -0.2206(10) 1.0692(9) 0.129(8) Uani 1 d . .
H25A H -0.2561(14) -0.2014(10) 1.0754(9) 0.194 Uiso 1 calc R .
H25B H -0.1479(14) -0.2214(10) 1.1095(9) 0.194 Uiso 1 calc R .
H25C H -0.2052(14) -0.2578(10) 1.0551(9) 0.194 Uiso 1 calc R .
C26 C 0.0949(14) -0.2806(8) 0.7672(7) 0.105(6) Uani 1 d . .
H26A H 0.0550(14) -0.2978(8) 0.7316(7) 0.157 Uiso 1 calc R .
H26B H 0.1690(14) -0.2909(8) 0.7660(7) 0.157 Uiso 1 calc R .
H26C H 0.0883(14) -0.2411(8) 0.7636(7) 0.157 Uiso 1 calc R .
C27 C 0.0516(12) -0.2993(7) 0.8301(7) 0.075(4) Uani 1 d . .
C28 C -0.0052(13) -0.3471(6) 0.8410(8) 0.083(4) Uani 1 d . .
H28 H -0.0219(13) -0.3753(6) 0.8115(8) 0.100 Uiso 1 calc R .
C29 C -0.0317(13) -0.3442(6) 0.9046(9) 0.086(5) Uani 1 d . .
C30 C -0.0974(16) -0.3840(8) 0.9412(10) 0.130(7) Uani 1 d . .
H30A H -0.0864(16) -0.4208(8) 0.9252(10) 0.195 Uiso 1 calc R .
H30B H -0.1718(16) -0.3744(8) 0.9352(10) 0.195 Uiso 1 calc R .
H30C H -0.0762(16) -0.3824(8) 0.9866(10) 0.195 Uiso 1 calc R .
C31 C 0.4258(10) 0.0593(5) 0.8504(6) 0.058(3) Uani 1 d . .
C32 C 0.4347(11) 0.1024(5) 0.8952(7) 0.068(4) Uani 1 d . .
H32 H 0.4571(11) 0.1371(5) 0.8818(7) 0.082 Uiso 1 calc R .
C33 C 0.4107(10) 0.0944(6) 0.9591(7) 0.066(4) Uani 1 d . .
H33 H 0.4150(10) 0.1235(6) 0.9887(7) 0.079 Uiso 1 calc R .
C34 C 0.3798(11) 0.0419(6) 0.9785(6) 0.062(4) Uani 1 d . .
C35 C 0.3720(11) -0.0025(6) 0.9367(7) 0.065(4) Uani 1 d . .
C36 C 0.3966(11) 0.0083(5) 0.8720(6) 0.065(4) Uani 1 d . .
H36 H 0.3930(11) -0.0207(5) 0.8424(6) 0.077 Uiso 1 calc R .
C37 C 0.3443(12) -0.0608(6) 0.9558(7) 0.074(4) Uani 1 d . .
H37A H 0.3934(12) -0.0862(6) 0.9360(7) 0.088 Uiso 1 calc R .
H37B H 0.3544(12) -0.0645(6) 1.0026(7) 0.088 Uiso 1 calc R .
C38 C 0.2324(12) -0.0768(6) 0.9357(7) 0.080(4) Uani 1 d . .
H38A H 0.1826(12) -0.0517(6) 0.9553(7) 0.096 Uiso 1 calc R .
H38B H 0.2220(12) -0.0741(6) 0.8888(7) 0.096 Uiso 1 calc R .
C39 C 0.3450(10) -0.2301(5) 0.8357(6) 0.059(3) Uani 1 d . .
C40 C 0.3886(12) -0.1801(5) 0.8189(7) 0.071(4) Uani 1 d . .
H40 H 0.3705(12) -0.1487(5) 0.8420(7) 0.085 Uiso 1 calc R .
C41 C 0.4582(10) -0.1748(5) 0.7692(7) 0.061(3) Uani 1 d . .
C42 C 0.4844(11) -0.2241(5) 0.7364(6) 0.062(3) Uani 1 d . .
C43 C 0.4429(11) -0.2747(5) 0.7538(7) 0.069(4) Uani 1 d . .
H43 H 0.4627(11) -0.3066(5) 0.7320(7) 0.082 Uiso 1 calc R .
C44 C 0.3727(11) -0.2785(6) 0.8029(7) 0.069(4) Uani 1 d . .
H44 H 0.3441(11) -0.3125(6) 0.8143(7) 0.083 Uiso 1 calc R .
C45 C 0.5031(12) -0.1171(5) 0.7537(7) 0.074(4) Uani 1 d . .
H45A H 0.5215(12) -0.0974(5) 0.7937(7) 0.089 Uiso 1 calc R .
H45B H 0.5673(12) -0.1208(5) 0.7294(7) 0.089 Uiso 1 calc R .
C46 C 0.4183(11) -0.0856(5) 0.7138(7) 0.075(4) Uani 1 d . .
H46A H 0.4026(11) -0.1045(5) 0.6729(7) 0.089 Uiso 1 calc R .
H46B H 0.3528(11) -0.0838(5) 0.7372(7) 0.089 Uiso 1 calc R .
B1 B 0.4667(14) 0.1166(7) 0.5806(8) 0.072(5) Uani 1 d . .
H1 H 0.4864(14) 0.1391(7) 0.5434(8) 0.086 Uiso 1 calc R .
B2 B 0.0056(16) -0.2712(7) 1.0018(8) 0.079(5) Uani 1 d . .
H2 H -0.0399(16) -0.2939(7) 1.0287(8) 0.095 Uiso 1 calc R .
Cl1 Cl 0.7957(17) 0.1283(5) 0.8598(7) 0.225(10) Uani 0.50 d P .
Cl2 Cl 0.9847(13) 0.0749(7) 0.8519(6) 0.184(6) Uani 0.50 d P .
Cl3 Cl 0.1558(13) 0.1169(10) 0.2915(10) 0.242(9) Uani 0.50 d P .
Cl4 Cl 0.0798(16) 0.0381(10) 0.3693(8) 0.271(13) Uani 0.50 d P .
C47 C 0.9200 0.1379 0.8840 0.139(16) Uiso 0.50 d P .
H47A H 0.9282 0.1397 0.9311 0.166 Uiso 0.50 calc PR .
H47B H 0.9488 0.1713 0.8655 0.166 Uiso 0.50 calc PR .
C48 C 0.0747(43) 0.0603(22) 0.3022(25) 0.166(19) Uiso 0.50 d P .
H48A H 0.0011(43) 0.0705(22) 0.2904(25) 0.199 Uiso 0.50 calc PR .
H48B H 0.0950(43) 0.0312(22) 0.2727(25) 0.199 Uiso 0.50 calc PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'
Cl Cl 0.1484 0.1585 '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
N7 W1 O2 98.3(5) . . ?
N7 W1 O1 96.2(5) . . ?
O2 W1 O1 101.3(4) . . ?
N7 W1 N3 94.9(5) . . ?
O2 W1 N3 90.0(4) . . ?
O1 W1 N3 162.7(4) . . ?
N7 W1 N5 95.9(5) . . ?
O2 W1 N5 162.2(4) . . ?
O1 W1 N5 87.7(4) . . ?
N3 W1 N5 78.1(4) . . ?
N7 W1 N1 178.8(5) . . ?
O2 W1 N1 82.0(4) . . ?
O1 W1 N1 82.5(4) . . ?
N3 W1 N1 86.3(4) . . ?
N5 W1 N1 84.0(4) . . ?
N14 W2 O5 98.0(5) . . ?
N14 W2 O4 96.3(5) . . ?
O5 W2 O4 102.1(4) . . ?
N14 W2 N10 96.7(5) . . ?
O5 W2 N10 90.6(5) . . ?
O4 W2 N10 160.4(4) . . ?
N14 W2 N12 95.3(5) . . ?
O5 W2 N12 162.8(4) . . ?
O4 W2 N12 87.2(4) . . ?
N10 W2 N12 77.1(5) . . ?
N14 W2 N8 178.5(5) . . ?
O5 W2 N8 82.1(4) . . ?
O4 W2 N8 82.2(4) . . ?
N10 W2 N8 84.8(4) . . ?
N12 W2 N8 84.9(4) . . ?
C31 O1 W1 134.1(8) . . ?
C46 O2 W1 134.8(8) . . ?
C39 O4 W2 134.3(8) . . ?
C38 O5 W2 131.1(8) . . ?
C2 N1 N2 107.3(12) . . ?
C2 N1 W1 131.6(10) . . ?
N2 N1 W1 121.0(9) . . ?
C4 N2 N1 108.7(11) . . ?
C4 N2 B1 132.5(12) . . ?
N1 N2 B1 118.7(12) . . ?
C7 N3 N4 104.8(11) . . ?
C7 N3 W1 134.2(9) . . ?
N4 N3 W1 120.5(8) . . ?
C9 N4 N3 109.9(12) . . ?
C9 N4 B1 130.3(13) . . ?
N3 N4 B1 118.9(11) . . ?
C12 N5 N6 107.8(11) . . ?
C12 N5 W1 133.1(10) . . ?
N6 N5 W1 119.1(8) . . ?
C14 N6 N5 107.7(11) . . ?
C14 N6 B1 131.4(13) . . ?
N5 N6 B1 120.7(10) . . ?
O3 N7 W1 179.2(9) . . ?
C17 N8 N9 106.3(11) . . ?
C17 N8 W2 133.2(10) . . ?
N9 N8 W2 120.5(8) . . ?
C19 N9 N8 109.7(12) . . ?
C19 N9 B2 130.7(13) . . ?
N8 N9 B2 119.6(12) . . ?
C22 N10 N11 105.6(13) . . ?
C22 N10 W2 133.5(12) . . ?
N11 N10 W2 120.0(9) . . ?
C24 N11 N10 110.5(13) . . ?
C24 N11 B2 130.2(14) . . ?
N10 N11 B2 119.3(12) . . ?
C27 N12 N13 105.2(12) . . ?
C27 N12 W2 133.4(10) . . ?
N13 N12 W2 120.9(9) . . ?
C29 N13 N12 108.9(12) . . ?
C29 N13 B2 133.4(14) . . ?
N12 N13 B2 117.6(12) . . ?
O6 N14 W2 176.8(12) . . ?
O7 N15 O8 123.6(14) . . ?
O7 N15 C34 119.1(14) . . ?
O8 N15 C34 117.4(13) . . ?
O10 N16 O9 118.0(15) . . ?
O10 N16 C42 120.4(14) . . ?
O9 N16 C42 120.9(14) . . ?
N1 C2 C3 109.5(14) . . ?
N1 C2 C1 124.5(14) . . ?
C3 C2 C1 126.0(16) . . ?
C4 C3 C2 103.7(13) . . ?
C3 C4 N2 110.8(12) . . ?
C3 C4 C5 128.4(15) . . ?
N2 C4 C5 120.8(14) . . ?
C8 C7 N3 110.7(13) . . ?
C8 C7 C6 126.3(15) . . ?
N3 C7 C6 123.0(13) . . ?
C7 C8 C9 107.6(13) . . ?
N4 C9 C8 107.0(14) . . ?
N4 C9 C10 122.7(15) . . ?
C8 C9 C10 130.2(15) . . ?
N5 C12 C13 109.3(13) . . ?
N5 C12 C11 122.4(13) . . ?
C13 C12 C11 128.2(13) . . ?
C14 C13 C12 108.2(13) . . ?
C13 C14 N6 107.0(13) . . ?
C13 C14 C15 131.6(15) . . ?
N6 C14 C15 121.4(15) . . ?
N8 C17 C18 109.2(14) . . ?
N8 C17 C16 121.9(13) . . ?
C18 C17 C16 128.9(14) . . ?
C19 C18 C17 105.8(13) . . ?
N9 C19 C18 109.0(14) . . ?
N9 C19 C20 121.3(15) . . ?
C18 C19 C20 129.6(15) . . ?
N10 C22 C23 109.5(17) . . ?
N10 C22 C21 123.1(16) . . ?
C23 C22 C21 127.3(18) . . ?
C22 C23 C24 107.8(17) . . ?
N11 C24 C23 106.7(15) . . ?
N11 C24 C25 122.4(18) . . ?
C23 C24 C25 130.9(17) . . ?
N12 C27 C28 111.0(13) . . ?
N12 C27 C26 121.8(15) . . ?
C28 C27 C26 127.2(16) . . ?
C29 C28 C27 105.2(14) . . ?
N13 C29 C28 109.5(14) . . ?
N13 C29 C30 122.6(16) . . ?
C28 C29 C30 127.9(15) . . ?
C36 C31 O1 120.9(12) . . ?
C36 C31 C32 118.3(12) . . ?
O1 C31 C32 120.6(11) . . ?
C33 C32 C31 120.9(12) . . ?
C32 C33 C34 118.7(13) . . ?
C35 C34 C33 122.9(12) . . ?
C35 C34 N15 123.4(12) . . ?
C33 C34 N15 113.7(13) . . ?
C34 C35 C36 115.8(12) . . ?
C34 C35 C37 125.2(12) . . ?
C36 C35 C37 119.0(13) . . ?
C31 C36 C35 123.4(12) . . ?
C38 C37 C35 113.2(12) . . ?
O5 C38 C37 109.9(11) . . ?
O4 C39 C40 120.5(12) . . ?
O4 C39 C44 119.4(12) . . ?
C40 C39 C44 120.1(12) . . ?
C39 C40 C41 122.7(13) . . ?
C40 C41 C42 116.3(12) . . ?
C40 C41 C45 119.2(12) . . ?
C42 C41 C45 124.5(11) . . ?
C43 C42 C41 121.5(12) . . ?
C43 C42 N16 117.2(12) . . ?
C41 C42 N16 121.3(12) . . ?
C44 C43 C42 120.7(13) . . ?
C43 C44 C39 118.7(12) . . ?
C46 C45 C41 108.4(12) . . ?
O2 C46 C45 109.4(11) . . ?
N6 B1 N2 110.3(12) . . ?
N6 B1 N4 107.4(12) . . ?
N2 B1 N4 108.4(12) . . ?
N9 B2 N11 111.2(14) . . ?
N9 B2 N13 110.9(13) . . ?
N11 B2 N13 106.5(12) . . ?
Cl1 C47 Cl2 101.5(6) . . ?
Cl4 C48 Cl3 114.1(35) . . ?
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
W1 N7 1.741(12) . ?
W1 O2 1.873(8) . ?
W1 O1 1.942(9) . ?
W1 N3 2.149(12) . ?
W1 N5 2.181(11) . ?
W1 N1 2.204(12) . ?
W2 N14 1.724(13) . ?
W2 O5 1.888(8) . ?
W2 O4 1.944(9) . ?
W2 N10 2.141(13) . ?
W2 N12 2.176(12) . ?
W2 N8 2.238(11) . ?
O1 C31 1.365(14) . ?
O2 C46 1.432(15) . ?
O3 N7 1.224(14) . ?
O4 C39 1.352(14) . ?
O5 C38 1.436(15) . ?
O6 N14 1.245(14) . ?
O7 N15 1.189(14) . ?
O8 N15 1.20(2) . ?
O9 N16 1.15(2) . ?
O10 N16 1.142(15) . ?
N1 C2 1.32(2) . ?
N1 N2 1.378(14) . ?
N2 C4 1.36(2) . ?
N2 B1 1.53(2) . ?
N3 C7 1.36(2) . ?
N3 N4 1.383(14) . ?
N4 C9 1.35(2) . ?
N4 B1 1.54(2) . ?
N5 C12 1.34(2) . ?
N5 N6 1.399(14) . ?
N6 C14 1.39(2) . ?
N6 B1 1.52(2) . ?
N8 C17 1.34(2) . ?
N8 N9 1.357(14) . ?
N9 C19 1.33(2) . ?
N9 B2 1.46(2) . ?
N10 C22 1.35(2) . ?
N10 N11 1.40(2) . ?
N11 C24 1.34(2) . ?
N11 B2 1.52(2) . ?
N12 C27 1.35(2) . ?
N12 N13 1.390(15) . ?
N13 C29 1.35(2) . ?
N13 B2 1.58(2) . ?
N15 C34 1.50(2) . ?
N16 C42 1.49(2) . ?
C1 C2 1.48(2) . ?
C2 C3 1.46(2) . ?
C3 C4 1.34(2) . ?
C4 C5 1.51(2) . ?
C6 C7 1.47(2) . ?
C7 C8 1.35(2) . ?
C8 C9 1.37(2) . ?
C9 C10 1.53(2) . ?
C11 C12 1.49(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.47(2) . ?
C16 C17 1.49(2) . ?
C17 C18 1.40(2) . ?
C18 C19 1.34(2) . ?
C19 C20 1.52(2) . ?
C21 C22 1.53(2) . ?
C22 C23 1.38(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.47(2) . ?
C26 C27 1.50(2) . ?
C27 C28 1.38(2) . ?
C28 C29 1.37(2) . ?
C29 C30 1.49(2) . ?
C31 C36 1.36(2) . ?
C31 C32 1.39(2) . ?
C32 C33 1.37(2) . ?
C33 C34 1.39(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.40(2) . ?
C35 C37 1.51(2) . ?
C37 C38 1.49(2) . ?
C39 C40 1.38(2) . ?
C39 C44 1.40(2) . ?
C40 C41 1.38(2) . ?
C41 C42 1.42(2) . ?
C41 C45 1.54(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.37(2) . ?
C45 C46 1.51(2) . ?
Cl1 C47 1.62(2) . ?
Cl2 C47 1.86(2) . ?
Cl3 C48 1.72(5) . ?
Cl4 C48 1.48(5) . ?
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
N7 W1 O1 C31 19.5(12) . . . . ?
O2 W1 O1 C31 -80.3(11) . . . . ?
N3 W1 O1 C31 149.3(13) . . . . ?
N5 W1 O1 C31 115.2(11) . . . . ?
N1 W1 O1 C31 -160.6(11) . . . . ?
N7 W1 O2 C46 2.4(13) . . . . ?
O1 W1 O2 C46 100.5(12) . . . . ?
N3 W1 O2 C46 -92.6(12) . . . . ?
N5 W1 O2 C46 -140.3(14) . . . . ?
N1 W1 O2 C46 -178.8(12) . . . . ?
N14 W2 O4 C39 13.5(13) . . . . ?
O5 W2 O4 C39 -86.1(12) . . . . ?
N10 W2 O4 C39 144.8(14) . . . . ?
N12 W2 O4 C39 108.6(12) . . . . ?
N8 W2 O4 C39 -166.2(12) . . . . ?
N14 W2 O5 C38 -1.0(12) . . . . ?
O4 W2 O5 C38 97.2(11) . . . . ?
N10 W2 O5 C38 -97.9(12) . . . . ?
N12 W2 O5 C38 -141.4(15) . . . . ?
N8 W2 O5 C38 177.4(12) . . . . ?
N7 W1 N1 C2 52.1(225) . . . . ?
O2 W1 N1 C2 -51.2(12) . . . . ?
O1 W1 N1 C2 51.4(12) . . . . ?
N3 W1 N1 C2 -141.8(12) . . . . ?
N5 W1 N1 C2 139.8(12) . . . . ?
N7 W1 N1 N2 -129.4(220) . . . . ?
O2 W1 N1 N2 127.2(9) . . . . ?
O1 W1 N1 N2 -130.2(9) . . . . ?
N3 W1 N1 N2 36.6(8) . . . . ?
N5 W1 N1 N2 -41.7(8) . . . . ?
C2 N1 N2 C4 1.6(13) . . . . ?
W1 N1 N2 C4 -177.2(8) . . . . ?
C2 N1 N2 B1 -179.9(11) . . . . ?
W1 N1 N2 B1 1.3(14) . . . . ?
N7 W1 N3 C7 -37.2(13) . . . . ?
O2 W1 N3 C7 61.1(13) . . . . ?
O1 W1 N3 C7 -167.3(12) . . . . ?
N5 W1 N3 C7 -132.3(13) . . . . ?
N1 W1 N3 C7 143.1(13) . . . . ?
N7 W1 N3 N4 151.9(10) . . . . ?
O2 W1 N3 N4 -109.8(9) . . . . ?
O1 W1 N3 N4 21.8(19) . . . . ?
N5 W1 N3 N4 56.8(9) . . . . ?
N1 W1 N3 N4 -27.9(9) . . . . ?
C7 N3 N4 C9 -1.2(15) . . . . ?
W1 N3 N4 C9 172.1(9) . . . . ?
C7 N3 N4 B1 169.5(12) . . . . ?
W1 N3 N4 B1 -17.2(16) . . . . ?
N7 W1 N5 C12 34.4(13) . . . . ?
O2 W1 N5 C12 177.3(12) . . . . ?
O1 W1 N5 C12 -61.6(13) . . . . ?
N3 W1 N5 C12 128.2(13) . . . . ?
N1 W1 N5 C12 -144.4(13) . . . . ?
N7 W1 N5 N6 -142.4(10) . . . . ?
O2 W1 N5 N6 0.5(20) . . . . ?
O1 W1 N5 N6 121.6(9) . . . . ?
N3 W1 N5 N6 -48.6(9) . . . . ?
N1 W1 N5 N6 38.8(9) . . . . ?
C12 N5 N6 C14 1.9(15) . . . . ?
W1 N5 N6 C14 179.4(9) . . . . ?
C12 N5 N6 B1 -174.7(12) . . . . ?
W1 N5 N6 B1 2.8(16) . . . . ?
O2 W1 N7 O3 136.0(1000) . . . . ?
O1 W1 N7 O3 33.6(1000) . . . . ?
N3 W1 N7 O3 -133.2(1000) . . . . ?
N5 W1 N7 O3 -54.7(1000) . . . . ?
N1 W1 N7 O3 32.8(1000) . . . . ?
N14 W2 N8 C17 40.3(193) . . . . ?
O5 W2 N8 C17 -51.4(12) . . . . ?
O4 W2 N8 C17 52.0(12) . . . . ?
N10 W2 N8 C17 -142.7(13) . . . . ?
N12 W2 N8 C17 139.8(13) . . . . ?
N14 W2 N8 N9 -136.9(187) . . . . ?
O5 W2 N8 N9 131.4(9) . . . . ?
O4 W2 N8 N9 -125.2(9) . . . . ?
N10 W2 N8 N9 40.1(9) . . . . ?
N12 W2 N8 N9 -37.4(9) . . . . ?
C17 N8 N9 C19 0.4(15) . . . . ?
W2 N8 N9 C19 178.3(9) . . . . ?
C17 N8 N9 B2 178.8(13) . . . . ?
W2 N8 N9 B2 -3.3(16) . . . . ?
N14 W2 N10 C22 -42.7(17) . . . . ?
O5 W2 N10 C22 55.4(16) . . . . ?
O4 W2 N10 C22 -174.0(13) . . . . ?
N12 W2 N10 C22 -136.7(17) . . . . ?
N8 W2 N10 C22 137.4(16) . . . . ?
N14 W2 N10 N11 150.1(11) . . . . ?
O5 W2 N10 N11 -111.8(11) . . . . ?
O4 W2 N10 N11 18.9(21) . . . . ?
N12 W2 N10 N11 56.2(10) . . . . ?
N8 W2 N10 N11 -29.8(10) . . . . ?
C22 N10 N11 C24 -1.7(18) . . . . ?
W2 N10 N11 C24 168.7(11) . . . . ?
C22 N10 N11 B2 176.2(14) . . . . ?
W2 N10 N11 B2 -13.5(18) . . . . ?
N14 W2 N12 C27 40.5(14) . . . . ?
O5 W2 N12 C27 -178.9(12) . . . . ?
O4 W2 N12 C27 -55.6(13) . . . . ?
N10 W2 N12 C27 136.1(14) . . . . ?
N8 W2 N12 C27 -138.0(14) . . . . ?
N14 W2 N12 N13 -148.6(10) . . . . ?
O5 W2 N12 N13 -8.0(21) . . . . ?
O4 W2 N12 N13 115.3(10) . . . . ?
N10 W2 N12 N13 -52.9(10) . . . . ?
N8 W2 N12 N13 32.9(10) . . . . ?
C27 N12 N13 C29 -1.2(16) . . . . ?
W2 N12 N13 C29 -174.3(10) . . . . ?
C27 N12 N13 B2 -179.1(12) . . . . ?
W2 N12 N13 B2 7.7(16) . . . . ?
O5 W2 N14 O6 22.5(213) . . . . ?
O4 W2 N14 O6 -80.6(212) . . . . ?
N10 W2 N14 O6 114.1(212) . . . . ?
N12 W2 N14 O6 -168.4(212) . . . . ?
N8 W2 N14 O6 -69.0(324) . . . . ?
N2 N1 C2 C3 -1.5(14) . . . . ?
W1 N1 C2 C3 177.1(8) . . . . ?
N2 N1 C2 C1 -179.5(13) . . . . ?
W1 N1 C2 C1 -0.9(21) . . . . ?
N1 C2 C3 C4 0.8(15) . . . . ?
C1 C2 C3 C4 178.8(14) . . . . ?
C2 C3 C4 N2 0.2(14) . . . . ?
C2 C3 C4 C5 178.7(12) . . . . ?
N1 N2 C4 C3 -1.1(14) . . . . ?
B1 N2 C4 C3 -179.3(13) . . . . ?
N1 N2 C4 C5 -179.7(11) . . . . ?
B1 N2 C4 C5 2.1(20) . . . . ?
N4 N3 C7 C8 1.8(16) . . . . ?
W1 N3 C7 C8 -170.1(10) . . . . ?
N4 N3 C7 C6 178.2(14) . . . . ?
W1 N3 C7 C6 6.3(22) . . . . ?
N3 C7 C8 C9 -1.8(19) . . . . ?
C6 C7 C8 C9 -178.0(16) . . . . ?
N3 N4 C9 C8 0.2(17) . . . . ?
B1 N4 C9 C8 -169.1(14) . . . . ?
N3 N4 C9 C10 -178.4(14) . . . . ?
B1 N4 C9 C10 12.3(25) . . . . ?
C7 C8 C9 N4 0.9(19) . . . . ?
C7 C8 C9 C10 179.4(17) . . . . ?
N6 N5 C12 C13 -1.5(16) . . . . ?
W1 N5 C12 C13 -178.6(10) . . . . ?
N6 N5 C12 C11 -179.4(12) . . . . ?
W1 N5 C12 C11 3.6(21) . . . . ?
N5 C12 C13 C14 0.6(18) . . . . ?
C11 C12 C13 C14 178.3(14) . . . . ?
C12 C13 C14 N6 0.5(18) . . . . ?
C12 C13 C14 C15 -178.0(17) . . . . ?
N5 N6 C14 C13 -1.5(17) . . . . ?
B1 N6 C14 C13 174.6(14) . . . . ?
N5 N6 C14 C15 177.2(14) . . . . ?
B1 N6 C14 C15 -6.7(25) . . . . ?
N9 N8 C17 C18 0.0(15) . . . . ?
W2 N8 C17 C18 -177.5(9) . . . . ?
N9 N8 C17 C16 -178.8(13) . . . . ?
W2 N8 C17 C16 3.7(21) . . . . ?
N8 C17 C18 C19 -0.4(17) . . . . ?
C16 C17 C18 C19 178.3(15) . . . . ?
N8 N9 C19 C18 -0.7(17) . . . . ?
B2 N9 C19 C18 -178.8(15) . . . . ?
N8 N9 C19 C20 -179.2(12) . . . . ?
B2 N9 C19 C20 2.6(24) . . . . ?
C17 C18 C19 N9 0.6(17) . . . . ?
C17 C18 C19 C20 179.0(15) . . . . ?
N11 N10 C22 C23 2.5(20) . . . . ?
W2 N10 C22 C23 -165.9(14) . . . . ?
N11 N10 C22 C21 178.4(16) . . . . ?
W2 N10 C22 C21 9.9(28) . . . . ?
N10 C22 C23 C24 -2.5(24) . . . . ?
C21 C22 C23 C24 -178.2(19) . . . . ?
N10 N11 C24 C23 0.2(21) . . . . ?
B2 N11 C24 C23 -177.4(17) . . . . ?
N10 N11 C24 C25 -178.3(17) . . . . ?
B2 N11 C24 C25 4.1(30) . . . . ?
C22 C23 C24 N11 1.4(24) . . . . ?
C22 C23 C24 C25 179.7(20) . . . . ?
N13 N12 C27 C28 0.1(16) . . . . ?
W2 N12 C27 C28 172.1(11) . . . . ?
N13 N12 C27 C26 178.0(13) . . . . ?
W2 N12 C27 C26 -10.0(22) . . . . ?
N12 C27 C28 C29 0.9(19) . . . . ?
C26 C27 C28 C29 -176.9(16) . . . . ?
N12 N13 C29 C28 1.8(18) . . . . ?
B2 N13 C29 C28 179.2(15) . . . . ?
N12 N13 C29 C30 -177.1(16) . . . . ?
B2 N13 C29 C30 0.4(28) . . . . ?
C27 C28 C29 N13 -1.6(19) . . . . ?
C27 C28 C29 C30 177.1(18) . . . . ?
W1 O1 C31 C36 41.4(18) . . . . ?
W1 O1 C31 C32 -143.4(11) . . . . ?
C36 C31 C32 C33 -2.5(20) . . . . ?
O1 C31 C32 C33 -177.8(12) . . . . ?
C31 C32 C33 C34 1.6(21) . . . . ?
C32 C33 C34 C35 -0.1(21) . . . . ?
C32 C33 C34 N15 -176.9(12) . . . . ?
O7 N15 C34 C35 158.2(14) . . . . ?
O8 N15 C34 C35 -23.9(20) . . . . ?
O7 N15 C34 C33 -25.0(18) . . . . ?
O8 N15 C34 C33 153.0(14) . . . . ?
C33 C34 C35 C36 -0.4(20) . . . . ?
N15 C34 C35 C36 176.2(12) . . . . ?
C33 C34 C35 C37 176.7(13) . . . . ?
N15 C34 C35 C37 -6.7(21) . . . . ?
O1 C31 C36 C35 177.4(12) . . . . ?
C32 C31 C36 C35 2.1(21) . . . . ?
C34 C35 C36 C31 -0.6(20) . . . . ?
C37 C35 C36 C31 -177.9(13) . . . . ?
C34 C35 C37 C38 104.3(16) . . . . ?
C36 C35 C37 C38 -78.7(16) . . . . ?
W2 O5 C38 C37 -130.5(11) . . . . ?
C35 C37 C38 O5 -179.4(11) . . . . ?
W2 O4 C39 C40 51.2(19) . . . . ?
W2 O4 C39 C44 -132.1(11) . . . . ?
O4 C39 C40 C41 178.1(13) . . . . ?
C44 C39 C40 C41 1.5(22) . . . . ?
C39 C40 C41 C42 -1.0(22) . . . . ?
C39 C40 C41 C45 179.9(13) . . . . ?
C40 C41 C42 C43 -0.5(21) . . . . ?
C45 C41 C42 C43 178.6(13) . . . . ?
C40 C41 C42 N16 176.2(14) . . . . ?
C45 C41 C42 N16 -4.8(22) . . . . ?
O10 N16 C42 C43 -15.4(25) . . . . ?
O9 N16 C42 C43 154.6(22) . . . . ?
O10 N16 C42 C41 167.8(17) . . . . ?
O9 N16 C42 C41 -22.2(30) . . . . ?
C41 C42 C43 C44 1.4(22) . . . . ?
N16 C42 C43 C44 -175.4(14) . . . . ?
C42 C43 C44 C39 -0.8(22) . . . . ?
O4 C39 C44 C43 -177.2(12) . . . . ?
C40 C39 C44 C43 -0.6(21) . . . . ?
C40 C41 C45 C46 -79.2(16) . . . . ?
C42 C41 C45 C46 101.7(15) . . . . ?
W1 O2 C46 C45 -136.5(10) . . . . ?
C41 C45 C46 O2 177.0(10) . . . . ?
C14 N6 B1 N2 123.2(16) . . . . ?
N5 N6 B1 N2 -61.1(16) . . . . ?
C14 N6 B1 N4 -118.7(16) . . . . ?
N5 N6 B1 N4 56.9(16) . . . . ?
C4 N2 B1 N6 -124.1(14) . . . . ?
N1 N2 B1 N6 57.8(15) . . . . ?
C4 N2 B1 N4 118.6(14) . . . . ?
N1 N2 B1 N4 -59.5(14) . . . . ?
C9 N4 B1 N6 119.6(16) . . . . ?
N3 N4 B1 N6 -48.9(16) . . . . ?
C9 N4 B1 N2 -121.2(16) . . . . ?
N3 N4 B1 N2 70.3(15) . . . . ?
C19 N9 B2 N11 121.7(16) . . . . ?
N8 N9 B2 N11 -56.3(17) . . . . ?
C19 N9 B2 N13 -120.1(16) . . . . ?
N8 N9 B2 N13 61.9(16) . . . . ?
C24 N11 B2 N9 -114.6(18) . . . . ?
N10 N11 B2 N9 68.0(17) . . . . ?
C24 N11 B2 N13 124.6(17) . . . . ?
N10 N11 B2 N13 -52.8(18) . . . . ?
C29 N13 B2 N9 117.3(18) . . . . ?
N12 N13 B2 N9 -65.4(16) . . . . ?
C29 N13 B2 N11 -121.7(17) . . . . ?
N12 N13 B2 N11 55.6(17) . . . . ?
