#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303936.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_4303936
loop_
_publ_author_name
'Michael Nippe'
'Eric Victor'
'John F. Berry'
_publ_section_title
;
Oxidation Chemistry of Axially Protected Mo2 and W2 Quadruply Bonded Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11889
_journal_page_last               11895
_journal_paper_doi               10.1021/ic901965b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C30 H24 Cl2 N9 W2, C24 H20 B, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H48 B Cl6 N9 W2'
_chemical_formula_weight         1438.24
_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                95.344(3)
_cell_angle_beta                 97.282(3)
_cell_angle_gamma                106.848(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8921(18)
_cell_length_b                   13.561(2)
_cell_length_c                   16.281(2)
_cell_measurement_reflns_used    6671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2687
_cell_measurement_theta_min      2.2594
_cell_volume                     2676.8(6)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32999
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  0.5313
_exptl_absorpt_correction_T_min  0.3253
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.591
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0372
_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)+(0.0635P)²+4.0911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                10277
_reflns_number_total             13061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901965b_si_001_6.cif
_cod_data_source_block           3.2CH2Cl2
_cod_original_cell_volume        2676.9(7)
_cod_database_code               4303936
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
W1 W 0.865243(16) 0.741998(15) 0.136274(12) 0.01702(6) Uani 1 1 d . . .
W2 W 0.713662(16) 0.822904(16) 0.153455(12) 0.01672(6) Uani 1 1 d . . .
Cl1 Cl 0.85329(12) 0.59191(10) 0.03574(9) 0.0261(3) Uani 1 1 d . . .
Cl1S Cl 0.2257(2) 0.72789(19) 1.03814(16) 0.0701(7) Uani 1 1 d . . .
Cl2 Cl 0.67146(12) 0.95170(11) 0.07447(8) 0.0266(3) Uani 1 1 d . . .
Cl2S Cl 0.1426(4) 0.7168(3) 0.86228(19) 0.1277(16) Uani 1 1 d . . .
Cl3S Cl 0.9780(2) 0.59505(17) 0.60218(14) 0.0646(6) Uani 1 1 d . . .
Cl4S Cl 0.99588(17) 0.67922(17) 0.44512(15) 0.0596(5) Uani 1 1 d . . .
N1 N 1.0219(4) 0.7373(4) 0.2063(3) 0.0229(10) Uani 1 1 d . . .
N2 N 0.9520(4) 0.8616(3) 0.2342(3) 0.0190(9) Uani 1 1 d . . .
N3 N 0.8301(4) 0.9530(3) 0.2343(3) 0.0195(9) Uani 1 1 d . . .
N4 N 0.7984(4) 0.6322(3) 0.2176(3) 0.0193(9) Uani 1 1 d . . .
N5 N 0.6863(4) 0.7283(4) 0.2481(3) 0.0207(9) Uani 1 1 d . . .
N6 N 0.6040(4) 0.8453(3) 0.2409(3) 0.0194(9) Uani 1 1 d . . .
N7 N 0.9330(4) 0.8311(3) 0.0400(3) 0.0194(9) Uani 1 1 d . . .
N8 N 0.7542(3) 0.7692(3) 0.0384(3) 0.0190(9) Uani 1 1 d . . .
N9 N 0.5863(4) 0.7060(4) 0.0642(3) 0.0225(10) Uani 1 1 d . . .
C1 C 1.0910(5) 0.6807(5) 0.2140(4) 0.0276(12) Uani 1 1 d . . .
H1A H 1.0795 0.6212 0.1741 0.033 Uiso 1 1 calc R . .
C1S C 0.1223(8) 0.6644(7) 0.9526(6) 0.068(3) Uani 1 1 d . . .
H1SA H 0.1188 0.5902 0.9432 0.081 Uiso 1 1 calc R . .
H1SB H 0.0507 0.6674 0.9665 0.081 Uiso 1 1 calc R . .
C2 C 1.1792(5) 0.7066(5) 0.2788(4) 0.0319(14) Uani 1 1 d . . .
H2A H 1.2297 0.6677 0.2829 0.038 Uiso 1 1 calc R . .
C2S C 0.9152(7) 0.5917(6) 0.5012(5) 0.053(2) Uani 1 1 d . . .
H2SA H 0.8452 0.6077 0.5032 0.063 Uiso 1 1 calc R . .
H2SB H 0.8974 0.5204 0.4712 0.063 Uiso 1 1 calc R . .
C3 C 1.1906(5) 0.7923(5) 0.3376(4) 0.0309(14) Uani 1 1 d . . .
H3A H 1.2491 0.8104 0.3834 0.037 Uiso 1 1 calc R . .
C4 C 1.1205(5) 0.8512(4) 0.3317(4) 0.0261(12) Uani 1 1 d . . .
H4A H 1.1282 0.9084 0.3728 0.031 Uiso 1 1 calc R . .
C5 C 1.0368(4) 0.8231(4) 0.2619(3) 0.0205(11) Uani 1 1 d . . .
C6 C 0.9320(4) 0.9496(4) 0.2653(3) 0.0195(11) Uani 1 1 d . . .
C7 C 1.0073(5) 1.0342(4) 0.3208(3) 0.0241(12) Uani 1 1 d . . .
H7A H 1.0780 1.0309 0.3425 0.029 Uiso 1 1 calc R . .
C8 C 0.9772(5) 1.1205(4) 0.3428(4) 0.0267(12) Uani 1 1 d . . .
H8A H 1.0270 1.1777 0.3798 0.032 Uiso 1 1 calc R . .
C9 C 0.8730(5) 1.1241(5) 0.3108(4) 0.0288(13) Uani 1 1 d . . .
H9A H 0.8510 1.1834 0.3259 0.035 Uiso 1 1 calc R . .
C10 C 0.8030(5) 1.0410(4) 0.2572(3) 0.0242(12) Uani 1 1 d . . .
H10A H 0.7327 1.0446 0.2348 0.029 Uiso 1 1 calc R . .
C11 C 0.8328(5) 0.5462(4) 0.2257(3) 0.0246(12) Uani 1 1 d . . .
H11A H 0.8855 0.5355 0.1929 0.029 Uiso 1 1 calc R . .
C12 C 0.7966(5) 0.4761(5) 0.2772(4) 0.0305(13) Uani 1 1 d . . .
H12A H 0.8210 0.4165 0.2785 0.037 Uiso 1 1 calc R . .
C13 C 0.7227(5) 0.4926(5) 0.3285(4) 0.0314(14) Uani 1 1 d . . .
H13A H 0.6969 0.4450 0.3661 0.038 Uiso 1 1 calc R . .
C14 C 0.6885(5) 0.5774(5) 0.3237(4) 0.0283(13) Uani 1 1 d . . .
H14A H 0.6404 0.5905 0.3600 0.034 Uiso 1 1 calc R . .
C15 C 0.7227(4) 0.6470(4) 0.2659(3) 0.0205(11) Uani 1 1 d . . .
C16 C 0.6139(4) 0.7679(4) 0.2859(3) 0.0198(11) Uani 1 1 d . . .
C17 C 0.5571(4) 0.7463(4) 0.3527(3) 0.0233(11) Uani 1 1 d . . .
H17A H 0.5645 0.6931 0.3849 0.028 Uiso 1 1 calc R . .
C18 C 0.4897(5) 0.8051(5) 0.3700(4) 0.0289(13) Uani 1 1 d . . .
H18A H 0.4504 0.7926 0.4155 0.035 Uiso 1 1 calc R . .
C19 C 0.4778(5) 0.8818(5) 0.3230(4) 0.0282(13) Uani 1 1 d . . .
H19A H 0.4295 0.9205 0.3349 0.034 Uiso 1 1 calc R . .
C20 C 0.5376(4) 0.9015(5) 0.2581(3) 0.0234(11) Uani 1 1 d . . .
H20A H 0.5315 0.9549 0.2257 0.028 Uiso 1 1 calc R . .
C21 C 1.0260(5) 0.8747(4) 0.0109(4) 0.0243(12) Uani 1 1 d . . .
H21A H 1.0950 0.8838 0.0443 0.029 Uiso 1 1 calc R . .
C22 C 1.0222(5) 0.9067(4) -0.0675(3) 0.0245(12) Uani 1 1 d . . .
H22A H 1.0882 0.9362 -0.0884 0.029 Uiso 1 1 calc R . .
C23 C 0.9214(5) 0.8954(4) -0.1152(3) 0.0268(13) Uani 1 1 d . . .
H23A H 0.9187 0.9181 -0.1687 0.032 Uiso 1 1 calc R . .
C24 C 0.8248(5) 0.8515(4) -0.0858(3) 0.0236(11) Uani 1 1 d . . .
H24A H 0.7551 0.8441 -0.1173 0.028 Uiso 1 1 calc R . .
C25 C 0.8350(4) 0.8190(4) -0.0084(3) 0.0196(11) Uani 1 1 d . . .
C26 C 0.6471(4) 0.7065(4) 0.0027(3) 0.0209(11) Uani 1 1 d . . .
C27 C 0.6049(5) 0.6555(4) -0.0768(4) 0.0263(12) Uani 1 1 d . . .
H27A H 0.6494 0.6583 -0.1193 0.032 Uiso 1 1 calc R . .
C28 C 0.4940(5) 0.5996(5) -0.0919(4) 0.0319(14) Uani 1 1 d . . .
H28A H 0.4611 0.5635 -0.1461 0.038 Uiso 1 1 calc R . .
C29 C 0.4310(5) 0.5960(5) -0.0288(4) 0.0338(14) Uani 1 1 d . . .
H29A H 0.3554 0.5566 -0.0390 0.041 Uiso 1 1 calc R . .
C30 C 0.4800(5) 0.6507(5) 0.0497(4) 0.0282(13) Uani 1 1 d . . .
H30A H 0.4375 0.6488 0.0935 0.034 Uiso 1 1 calc R . .
C31 C 0.3936(5) 0.1489(5) 0.2741(4) 0.0264(12) Uani 1 1 d . . .
C32 C 0.4676(5) 0.1757(5) 0.2174(4) 0.0297(13) Uani 1 1 d . . .
H32A H 0.5228 0.2414 0.2286 0.036 Uiso 1 1 calc R . .
C33 C 0.4628(6) 0.1095(5) 0.1456(4) 0.0364(15) Uani 1 1 d . . .
H33A H 0.5144 0.1307 0.1089 0.044 Uiso 1 1 calc R . .
C34 C 0.3843(6) 0.0137(5) 0.1268(4) 0.0371(16) Uani 1 1 d . . .
H34A H 0.3815 -0.0312 0.0776 0.045 Uiso 1 1 calc R . .
C35 C 0.3096(6) -0.0163(5) 0.1806(4) 0.0342(15) Uani 1 1 d . . .
H35A H 0.2558 -0.0828 0.1690 0.041 Uiso 1 1 calc R . .
C36 C 0.3135(5) 0.0511(5) 0.2519(4) 0.0287(13) Uani 1 1 d . . .
H36A H 0.2597 0.0301 0.2869 0.034 Uiso 1 1 calc R . .
C37 C 0.3236(5) 0.1728(5) 0.4230(4) 0.0286(13) Uani 1 1 d . . .
C38 C 0.3395(6) 0.0821(5) 0.4491(4) 0.0337(15) Uani 1 1 d . . .
H38A H 0.3908 0.0546 0.4256 0.040 Uiso 1 1 calc R . .
C39 C 0.2838(6) 0.0303(5) 0.5080(4) 0.0418(18) Uani 1 1 d . . .
H39A H 0.2969 -0.0311 0.5243 0.050 Uiso 1 1 calc R . .
C40 C 0.2087(6) 0.0702(6) 0.5425(4) 0.047(2) Uani 1 1 d . . .
H40A H 0.1686 0.0347 0.5817 0.057 Uiso 1 1 calc R . .
C41 C 0.1918(6) 0.1604(7) 0.5205(4) 0.047(2) Uani 1 1 d . . .
H41A H 0.1418 0.1884 0.5454 0.057 Uiso 1 1 calc R . .
C42 C 0.2493(5) 0.2107(5) 0.4612(4) 0.0335(14) Uani 1 1 d . . .
H42A H 0.2373 0.2731 0.4463 0.040 Uiso 1 1 calc R . .
C43 C 0.5195(5) 0.2824(4) 0.4099(3) 0.0246(12) Uani 1 1 d . . .
C44 C 0.6038(5) 0.2376(5) 0.4074(4) 0.0313(14) Uani 1 1 d . . .
H44A H 0.5927 0.1778 0.3679 0.038 Uiso 1 1 calc R . .
C45 C 0.7039(5) 0.2777(5) 0.4608(4) 0.0315(14) Uani 1 1 d . . .
H45A H 0.7596 0.2453 0.4572 0.038 Uiso 1 1 calc R . .
C46 C 0.7228(5) 0.3643(5) 0.5190(4) 0.0314(14) Uani 1 1 d . . .
H46A H 0.7912 0.3915 0.5553 0.038 Uiso 1 1 calc R . .
C47 C 0.6410(5) 0.4115(5) 0.5240(4) 0.0294(13) Uani 1 1 d . . .
H47A H 0.6531 0.4711 0.5639 0.035 Uiso 1 1 calc R . .
C48 C 0.5411(5) 0.3710(5) 0.4703(4) 0.0274(13) Uani 1 1 d . . .
H48A H 0.4857 0.4038 0.4743 0.033 Uiso 1 1 calc R . .
C49 C 0.3461(5) 0.3186(5) 0.3142(3) 0.0271(12) Uani 1 1 d . . .
C50 C 0.4112(5) 0.4157(5) 0.3006(4) 0.0301(13) Uani 1 1 d . . .
H50A H 0.4876 0.4364 0.3215 0.036 Uiso 1 1 calc R . .
C51 C 0.3690(6) 0.4842(5) 0.2575(4) 0.0404(17) Uani 1 1 d . . .
H51A H 0.4165 0.5498 0.2503 0.048 Uiso 1 1 calc R . .
C52 C 0.2600(7) 0.4567(6) 0.2260(4) 0.0455(18) Uani 1 1 d . . .
H52A H 0.2314 0.5022 0.1956 0.055 Uiso 1 1 calc R . .
C53 C 0.1912(6) 0.3618(6) 0.2387(4) 0.0434(17) Uani 1 1 d . . .
H53A H 0.1147 0.3425 0.2181 0.052 Uiso 1 1 calc R . .
C54 C 0.2342(5) 0.2948(5) 0.2817(4) 0.0350(14) Uani 1 1 d . . .
H54A H 0.1856 0.2299 0.2894 0.042 Uiso 1 1 calc R . .
B1 B 0.3952(5) 0.2312(5) 0.3546(4) 0.0260(14) Uani 1 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'
Cl Cl 0.1484 0.1585 '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
N2 W1 N8 120.59(17) . . ?
N2 W1 N4 94.71(16) . . ?
N8 W1 N4 117.92(16) . . ?
N2 W1 N7 93.28(16) . . ?
N8 W1 N7 61.49(16) . . ?
N4 W1 N7 170.55(16) . . ?
N2 W1 N1 60.22(17) . . ?
N8 W1 N1 158.99(17) . . ?
N4 W1 N1 81.89(17) . . ?
N7 W1 N1 97.78(17) . . ?
N2 W1 Cl1 151.75(13) . . ?
N8 W1 Cl1 82.57(13) . . ?
N4 W1 Cl1 86.80(12) . . ?
N7 W1 Cl1 83.77(12) . . ?
N1 W1 Cl1 92.24(13) . . ?
N2 W1 W2 81.91(12) . . ?
N8 W1 W2 53.37(12) . . ?
N4 W1 W2 88.80(12) . . ?
N7 W1 W2 97.32(12) . . ?
N1 W1 W2 139.80(12) . . ?
Cl1 W1 W2 126.34(4) . . ?
N5 W2 N8 121.42(17) . . ?
N5 W2 N3 94.50(17) . . ?
N8 W2 N3 119.46(16) . . ?
N5 W2 N9 91.12(17) . . ?
N8 W2 N9 61.19(17) . . ?
N3 W2 N9 172.35(17) . . ?
N5 W2 N6 60.25(17) . . ?
N8 W2 N6 155.85(16) . . ?
N3 W2 N6 83.00(16) . . ?
N9 W2 N6 95.34(17) . . ?
N5 W2 Cl2 151.00(14) . . ?
N8 W2 Cl2 82.73(12) . . ?
N3 W2 Cl2 85.33(12) . . ?
N9 W2 Cl2 87.24(12) . . ?
N6 W2 Cl2 91.05(12) . . ?
N5 W2 W1 83.18(13) . . ?
N8 W2 W1 53.68(12) . . ?
N3 W2 W1 89.85(12) . . ?
N9 W2 W1 95.97(13) . . ?
N6 W2 W1 141.82(11) . . ?
Cl2 W2 W1 125.80(4) . . ?
C1 N1 C5 120.5(5) . . ?
C1 N1 W1 143.6(4) . . ?
C5 N1 W1 95.6(3) . . ?
C6 N2 C5 128.6(5) . . ?
C6 N2 W1 132.0(4) . . ?
C5 N2 W1 99.4(3) . . ?
C6 N3 C10 118.1(5) . . ?
C6 N3 W2 121.1(4) . . ?
C10 N3 W2 120.9(4) . . ?
C11 N4 C15 117.2(5) . . ?
C11 N4 W1 121.2(4) . . ?
C15 N4 W1 121.6(4) . . ?
C15 N5 C16 128.8(5) . . ?
C15 N5 W2 131.1(4) . . ?
C16 N5 W2 100.0(3) . . ?
C20 N6 C16 121.2(5) . . ?
C20 N6 W2 142.4(4) . . ?
C16 N6 W2 96.4(3) . . ?
C21 N7 C25 119.1(5) . . ?
C21 N7 W1 143.9(4) . . ?
C25 N7 W1 96.1(3) . . ?
C26 N8 C25 124.2(4) . . ?
C26 N8 W2 96.6(3) . . ?
C25 N8 W2 130.5(3) . . ?
C26 N8 W1 128.9(3) . . ?
C25 N8 W1 96.4(3) . . ?
W2 N8 W1 72.95(13) . . ?
C30 N9 C26 119.6(5) . . ?
C30 N9 W2 143.9(4) . . ?
C26 N9 W2 96.0(3) . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
Cl2S C1S Cl1S 113.5(6) . . ?
Cl2S C1S H1SA 108.9 . . ?
Cl1S C1S H1SA 108.9 . . ?
Cl2S C1S H1SB 108.9 . . ?
Cl1S C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.7 . . ?
C1 C2 C3 117.3(6) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
Cl3S C2S Cl4S 113.3(5) . . ?
Cl3S C2S H2SA 108.9 . . ?
Cl4S C2S H2SA 108.9 . . ?
Cl3S C2S H2SB 108.9 . . ?
Cl4S C2S H2SB 108.9 . . ?
H2SA C2S H2SB 107.7 . . ?
C4 C3 C2 122.4(5) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 116.8(5) . . ?
C3 C4 H4A 121.6 . . ?
C5 C4 H4A 121.6 . . ?
N1 C5 N2 104.5(4) . . ?
N1 C5 C4 121.2(5) . . ?
N2 C5 C4 134.2(5) . . ?
N2 C6 N3 112.8(5) . . ?
N2 C6 C7 126.2(5) . . ?
N3 C6 C7 120.9(5) . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 N3 122.8(5) . . ?
C9 C10 H10A 118.6 . . ?
N3 C10 H10A 118.6 . . ?
C12 C11 N4 124.2(6) . . ?
C12 C11 H11A 117.9 . . ?
N4 C11 H11A 117.9 . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C15 121.4(6) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
N5 C15 N4 112.8(5) . . ?
N5 C15 C14 127.7(5) . . ?
N4 C15 C14 119.4(5) . . ?
N6 C16 N5 103.4(4) . . ?
N6 C16 C17 121.0(5) . . ?
N5 C16 C17 135.6(5) . . ?
C18 C17 C16 117.2(5) . . ?
C18 C17 H17A 121.4 . . ?
C16 C17 H17A 121.4 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C18 C19 C20 118.9(6) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
N6 C20 C19 120.0(5) . . ?
N6 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
N7 C21 C22 120.4(5) . . ?
N7 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 116.5(5) . . ?
C25 C24 H24A 121.8 . . ?
C23 C24 H24A 121.8 . . ?
N7 C25 C24 123.8(5) . . ?
N7 C25 N8 105.4(4) . . ?
C24 C25 N8 130.9(5) . . ?
N9 C26 C27 123.4(5) . . ?
N9 C26 N8 105.5(4) . . ?
C27 C26 N8 131.1(5) . . ?
C26 C27 C28 116.7(6) . . ?
C26 C27 H27A 121.7 . . ?
C28 C27 H27A 121.7 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
N9 C30 C29 120.7(6) . . ?
N9 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C36 C31 C32 115.0(5) . . ?
C36 C31 B1 123.3(5) . . ?
C32 C31 B1 121.4(5) . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32A 118.9 . . ?
C31 C32 H32A 118.9 . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 122.8(6) . . ?
C35 C36 H36A 118.6 . . ?
C31 C36 H36A 118.6 . . ?
C42 C37 C38 115.8(6) . . ?
C42 C37 B1 124.0(6) . . ?
C38 C37 B1 120.1(6) . . ?
C39 C38 C37 123.1(7) . . ?
C39 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?
C40 C39 C38 118.6(7) . . ?
C40 C39 H39A 120.7 . . ?
C38 C39 H39A 120.7 . . ?
C41 C40 C39 120.7(6) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C40 C41 C42 119.2(7) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C37 C42 C41 122.5(7) . . ?
C37 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C44 C43 C48 116.2(5) . . ?
C44 C43 B1 123.9(5) . . ?
C48 C43 B1 119.6(5) . . ?
C45 C44 C43 122.1(6) . . ?
C45 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 H46A 120.3 . . ?
C47 C46 H46A 120.3 . . ?
C46 C47 C48 119.7(6) . . ?
C46 C47 H47A 120.2 . . ?
C48 C47 H47A 120.2 . . ?
C47 C48 C43 122.1(6) . . ?
C47 C48 H48A 119.0 . . ?
C43 C48 H48A 119.0 . . ?
C50 C49 C54 114.6(6) . . ?
C50 C49 B1 124.0(5) . . ?
C54 C49 B1 121.0(5) . . ?
C49 C50 C51 123.1(6) . . ?
C49 C50 H50A 118.5 . . ?
C51 C50 H50A 118.5 . . ?
C52 C51 C50 120.1(7) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 119.3(7) . . ?
C51 C52 H52A 120.4 . . ?
C53 C52 H52A 120.4 . . ?
C52 C53 C54 119.9(7) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C53 C54 C49 123.0(6) . . ?
C53 C54 H54A 118.5 . . ?
C49 C54 H54A 118.5 . . ?
C31 B1 C49 104.5(5) . . ?
C31 B1 C37 111.5(5) . . ?
C49 B1 C37 113.3(5) . . ?
C31 B1 C43 112.1(5) . . ?
C49 B1 C43 112.9(5) . . ?
C37 B1 C43 102.7(4) . . ?
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 N2 2.107(4) . ?
W1 N8 2.136(4) . ?
W1 N4 2.150(4) . ?
W1 N7 2.183(4) . ?
W1 N1 2.211(5) . ?
W1 Cl1 2.4453(14) . ?
W1 W2 2.5348(4) . ?
W2 N5 2.095(4) . ?
W2 N8 2.128(4) . ?
W2 N3 2.152(4) . ?
W2 N9 2.185(4) . ?
W2 N6 2.191(4) . ?
W2 Cl2 2.4067(14) . ?
Cl1S C1S 1.760(10) . ?
Cl2S C1S 1.709(10) . ?
Cl3S C2S 1.729(9) . ?
Cl4S C2S 1.747(7) . ?
N1 C1 1.336(7) . ?
N1 C5 1.356(7) . ?
N2 C6 1.360(7) . ?
N2 C5 1.385(7) . ?
N3 C6 1.362(7) . ?
N3 C10 1.370(7) . ?
N4 C11 1.374(7) . ?
N4 C15 1.375(7) . ?
N5 C15 1.359(7) . ?
N5 C16 1.383(7) . ?
N6 C20 1.338(7) . ?
N6 C16 1.360(7) . ?
N7 C21 1.340(7) . ?
N7 C25 1.359(7) . ?
N8 C26 1.411(6) . ?
N8 C25 1.418(6) . ?
N9 C30 1.336(7) . ?
N9 C26 1.348(7) . ?
C1 C2 1.387(8) . ?
C1 H1A 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2 C3 1.395(9) . ?
C2 H2A 0.9500 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3 C4 1.369(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.404(7) . ?
C4 H4A 0.9500 . ?
C6 C7 1.419(7) . ?
C7 C8 1.367(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.347(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.351(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.414(7) . ?
C14 H14A 0.9500 . ?
C16 C17 1.394(7) . ?
C17 C18 1.375(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(8) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24A 0.9500 . ?
C26 C27 1.373(7) . ?
C27 C28 1.388(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.390(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.407(8) . ?
C31 C32 1.407(8) . ?
C31 B1 1.635(9) . ?
C32 C33 1.389(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.374(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.395(9) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.395(9) . ?
C37 C38 1.399(9) . ?
C37 B1 1.649(9) . ?
C38 C39 1.392(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(11) . ?
C39 H39A 0.9500 . ?
C40 C41 1.375(12) . ?
C40 H40A 0.9500 . ?
C41 C42 1.400(9) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.394(9) . ?
C43 C48 1.415(8) . ?
C43 B1 1.653(8) . ?
C44 C45 1.392(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.380(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.391(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.393(8) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.397(8) . ?
C49 C54 1.403(9) . ?
C49 B1 1.647(9) . ?
C50 C51 1.402(9) . ?
C50 H50A 0.9500 . ?
C51 C52 1.362(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(11) . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(10) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
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
N2 W1 W2 N5 -84.05(17) . . . . ?
N8 W1 W2 N5 137.70(19) . . . . ?
N4 W1 W2 N5 10.89(16) . . . . ?
N7 W1 W2 N5 -176.34(16) . . . . ?
N1 W1 W2 N5 -65.0(2) . . . . ?
Cl1 W1 W2 N5 96.03(13) . . . . ?
N2 W1 W2 N8 138.25(19) . . . . ?
N4 W1 W2 N8 -126.81(18) . . . . ?
N7 W1 W2 N8 45.96(18) . . . . ?
N1 W1 W2 N8 157.3(2) . . . . ?
Cl1 W1 W2 N8 -41.67(15) . . . . ?
N2 W1 W2 N3 10.50(16) . . . . ?
N8 W1 W2 N3 -127.75(18) . . . . ?
N4 W1 W2 N3 105.43(16) . . . . ?
N7 W1 W2 N3 -81.79(16) . . . . ?
N1 W1 W2 N3 29.5(2) . . . . ?
Cl1 W1 W2 N3 -169.42(12) . . . . ?
N2 W1 W2 N9 -174.46(16) . . . . ?
N8 W1 W2 N9 47.28(18) . . . . ?
N4 W1 W2 N9 -79.53(16) . . . . ?
N7 W1 W2 N9 93.24(16) . . . . ?
N1 W1 W2 N9 -155.4(2) . . . . ?
Cl1 W1 W2 N9 5.62(12) . . . . ?
N2 W1 W2 N6 -67.9(2) . . . . ?
N8 W1 W2 N6 153.8(2) . . . . ?
N4 W1 W2 N6 27.0(2) . . . . ?
N7 W1 W2 N6 -160.2(2) . . . . ?
N1 W1 W2 N6 -48.9(3) . . . . ?
Cl1 W1 W2 N6 112.14(19) . . . . ?
N2 W1 W2 Cl2 94.63(13) . . . . ?
N8 W1 W2 Cl2 -43.63(15) . . . . ?
N4 W1 W2 Cl2 -170.44(12) . . . . ?
N7 W1 W2 Cl2 2.34(12) . . . . ?
N1 W1 W2 Cl2 113.65(19) . . . . ?
Cl1 W1 W2 Cl2 -85.29(6) . . . . ?
N2 W1 N1 C1 177.1(7) . . . . ?
N8 W1 N1 C1 -84.5(8) . . . . ?
N4 W1 N1 C1 76.9(7) . . . . ?
N7 W1 N1 C1 -93.6(7) . . . . ?
Cl1 W1 N1 C1 -9.5(7) . . . . ?
W2 W1 N1 C1 155.3(6) . . . . ?
N2 W1 N1 C5 3.8(3) . . . . ?
N8 W1 N1 C5 102.2(5) . . . . ?
N4 W1 N1 C5 -96.4(3) . . . . ?
N7 W1 N1 C5 93.2(3) . . . . ?
Cl1 W1 N1 C5 177.2(3) . . . . ?
W2 W1 N1 C5 -18.0(4) . . . . ?
N8 W1 N2 C6 22.7(5) . . . . ?
N4 W1 N2 C6 -103.8(5) . . . . ?
N7 W1 N2 C6 81.2(5) . . . . ?
N1 W1 N2 C6 178.3(5) . . . . ?
Cl1 W1 N2 C6 164.2(3) . . . . ?
W2 W1 N2 C6 -15.7(4) . . . . ?
N8 W1 N2 C5 -159.5(3) . . . . ?
N4 W1 N2 C5 74.1(3) . . . . ?
N7 W1 N2 C5 -100.9(3) . . . . ?
N1 W1 N2 C5 -3.8(3) . . . . ?
Cl1 W1 N2 C5 -18.0(5) . . . . ?
W2 W1 N2 C5 162.2(3) . . . . ?
N5 W2 N3 C6 70.8(4) . . . . ?
N8 W2 N3 C6 -59.4(4) . . . . ?
N9 W2 N3 C6 -152.1(11) . . . . ?
N6 W2 N3 C6 130.0(4) . . . . ?
Cl2 W2 N3 C6 -138.3(4) . . . . ?
W1 W2 N3 C6 -12.4(4) . . . . ?
N5 W2 N3 C10 -108.3(4) . . . . ?
N8 W2 N3 C10 121.6(4) . . . . ?
N9 W2 N3 C10 28.9(14) . . . . ?
N6 W2 N3 C10 -49.0(4) . . . . ?
Cl2 W2 N3 C10 42.6(4) . . . . ?
W1 W2 N3 C10 168.6(4) . . . . ?
N2 W1 N4 C11 -110.0(4) . . . . ?
N8 W1 N4 C11 121.5(4) . . . . ?
N7 W1 N4 C11 37.6(12) . . . . ?
N1 W1 N4 C11 -51.0(4) . . . . ?
Cl1 W1 N4 C11 41.7(4) . . . . ?
W2 W1 N4 C11 168.2(4) . . . . ?
N2 W1 N4 C15 67.4(4) . . . . ?
N8 W1 N4 C15 -61.0(4) . . . . ?
N7 W1 N4 C15 -144.9(9) . . . . ?
N1 W1 N4 C15 126.4(4) . . . . ?
Cl1 W1 N4 C15 -140.9(4) . . . . ?
W2 W1 N4 C15 -14.4(4) . . . . ?
N8 W2 N5 C15 25.2(5) . . . . ?
N3 W2 N5 C15 -103.6(5) . . . . ?
N9 W2 N5 C15 81.6(5) . . . . ?
N6 W2 N5 C15 177.1(5) . . . . ?
Cl2 W2 N5 C15 168.0(3) . . . . ?
W1 W2 N5 C15 -14.3(4) . . . . ?
N8 W2 N5 C16 -151.4(3) . . . . ?
N3 W2 N5 C16 79.9(3) . . . . ?
N9 W2 N5 C16 -94.9(3) . . . . ?
N6 W2 N5 C16 0.6(3) . . . . ?
Cl2 W2 N5 C16 -8.6(5) . . . . ?
W1 W2 N5 C16 169.2(3) . . . . ?
N5 W2 N6 C20 -177.6(6) . . . . ?
N8 W2 N6 C20 -76.4(7) . . . . ?
N3 W2 N6 C20 83.2(6) . . . . ?
N9 W2 N6 C20 -89.3(6) . . . . ?
Cl2 W2 N6 C20 -2.0(6) . . . . ?
W1 W2 N6 C20 164.0(5) . . . . ?
N5 W2 N6 C16 -0.6(3) . . . . ?
N8 W2 N6 C16 100.5(5) . . . . ?
N3 W2 N6 C16 -99.9(3) . . . . ?
N9 W2 N6 C16 87.6(3) . . . . ?
Cl2 W2 N6 C16 175.0(3) . . . . ?
W1 W2 N6 C16 -19.1(4) . . . . ?
N2 W1 N7 C21 63.9(6) . . . . ?
N8 W1 N7 C21 -172.8(7) . . . . ?
N4 W1 N7 C21 -83.8(12) . . . . ?
N1 W1 N7 C21 3.6(7) . . . . ?
Cl1 W1 N7 C21 -87.9(6) . . . . ?
W2 W1 N7 C21 146.2(6) . . . . ?
N2 W1 N7 C25 -128.2(3) . . . . ?
N8 W1 N7 C25 -5.0(3) . . . . ?
N4 W1 N7 C25 84.0(10) . . . . ?
N1 W1 N7 C25 171.4(3) . . . . ?
Cl1 W1 N7 C25 80.0(3) . . . . ?
W2 W1 N7 C25 -46.0(3) . . . . ?
N5 W2 N8 C26 77.2(3) . . . . ?
N3 W2 N8 C26 -166.0(3) . . . . ?
N9 W2 N8 C26 5.2(3) . . . . ?
N6 W2 N8 C26 -9.4(6) . . . . ?
Cl2 W2 N8 C26 -85.6(3) . . . . ?
W1 W2 N8 C26 128.7(3) . . . . ?
N5 W2 N8 C25 -135.3(4) . . . . ?
N3 W2 N8 C25 -18.6(5) . . . . ?
N9 W2 N8 C25 152.7(5) . . . . ?
N6 W2 N8 C25 138.0(5) . . . . ?
Cl2 W2 N8 C25 61.9(4) . . . . ?
W1 W2 N8 C25 -83.8(4) . . . . ?
N5 W2 N8 W1 -51.5(2) . . . . ?
N3 W2 N8 W1 65.23(19) . . . . ?
N9 W2 N8 W1 -123.49(19) . . . . ?
N6 W2 N8 W1 -138.2(4) . . . . ?
Cl2 W2 N8 W1 145.66(10) . . . . ?
N2 W1 N8 C26 -134.7(4) . . . . ?
N4 W1 N8 C26 -19.8(5) . . . . ?
N7 W1 N8 C26 149.5(5) . . . . ?
N1 W1 N8 C26 139.3(5) . . . . ?
Cl1 W1 N8 C26 62.6(4) . . . . ?
W2 W1 N8 C26 -84.7(4) . . . . ?
N2 W1 N8 C25 80.5(3) . . . . ?
N4 W1 N8 C25 -164.5(3) . . . . ?
N7 W1 N8 C25 4.8(3) . . . . ?
N1 W1 N8 C25 -5.4(7) . . . . ?
Cl1 W1 N8 C25 -82.2(3) . . . . ?
W2 W1 N8 C25 130.5(3) . . . . ?
N2 W1 N8 W2 -49.97(19) . . . . ?
N4 W1 N8 W2 64.94(19) . . . . ?
N7 W1 N8 W2 -125.77(19) . . . . ?
N1 W1 N8 W2 -136.0(4) . . . . ?
Cl1 W1 N8 W2 147.32(10) . . . . ?
N5 W2 N9 C30 58.0(7) . . . . ?
N8 W2 N9 C30 -176.3(7) . . . . ?
N3 W2 N9 C30 -79.3(14) . . . . ?
N6 W2 N9 C30 -2.2(7) . . . . ?
Cl2 W2 N9 C30 -93.0(7) . . . . ?
W1 W2 N9 C30 141.2(7) . . . . ?
N5 W2 N9 C26 -131.2(3) . . . . ?
N8 W2 N9 C26 -5.5(3) . . . . ?
N3 W2 N9 C26 91.5(13) . . . . ?
N6 W2 N9 C26 168.6(3) . . . . ?
Cl2 W2 N9 C26 77.7(3) . . . . ?
W1 W2 N9 C26 -48.0(3) . . . . ?
C5 N1 C1 C2 0.6(8) . . . . ?
W1 N1 C1 C2 -171.6(5) . . . . ?
N1 C1 C2 C3 2.3(9) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C1 N1 C5 N2 179.4(5) . . . . ?
W1 N1 C5 N2 -5.2(4) . . . . ?
C1 N1 C5 C4 -4.1(8) . . . . ?
W1 N1 C5 C4 171.3(4) . . . . ?
C6 N2 C5 N1 -176.5(5) . . . . ?
W1 N2 C5 N1 5.5(4) . . . . ?
C6 N2 C5 C4 7.7(9) . . . . ?
W1 N2 C5 C4 -170.3(6) . . . . ?
C3 C4 C5 N1 4.4(8) . . . . ?
C3 C4 C5 N2 179.8(6) . . . . ?
C5 N2 C6 N3 -167.2(5) . . . . ?
W1 N2 C6 N3 10.1(7) . . . . ?
C5 N2 C6 C7 15.8(8) . . . . ?
W1 N2 C6 C7 -166.9(4) . . . . ?
C10 N3 C6 N2 -176.0(4) . . . . ?
W2 N3 C6 N2 4.9(6) . . . . ?
C10 N3 C6 C7 1.2(7) . . . . ?
W2 N3 C6 C7 -177.9(4) . . . . ?
N2 C6 C7 C8 176.2(5) . . . . ?
N3 C6 C7 C8 -0.6(8) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C8 C9 C10 N3 1.1(9) . . . . ?
C6 N3 C10 C9 -1.4(8) . . . . ?
W2 N3 C10 C9 177.6(4) . . . . ?
C15 N4 C11 C12 0.5(8) . . . . ?
W1 N4 C11 C12 178.1(5) . . . . ?
N4 C11 C12 C13 -2.7(9) . . . . ?
C11 C12 C13 C14 1.2(9) . . . . ?
C12 C13 C14 C15 2.4(9) . . . . ?
C16 N5 C15 N4 -177.4(5) . . . . ?
W2 N5 C15 N4 7.0(7) . . . . ?
C16 N5 C15 C14 5.4(9) . . . . ?
W2 N5 C15 C14 -170.2(4) . . . . ?
C11 N4 C15 N5 -174.4(4) . . . . ?
W1 N4 C15 N5 8.1(6) . . . . ?
C11 N4 C15 C14 3.0(7) . . . . ?
W1 N4 C15 C14 -174.5(4) . . . . ?
C13 C14 C15 N5 172.4(6) . . . . ?
C13 C14 C15 N4 -4.6(9) . . . . ?
C20 N6 C16 N5 178.6(5) . . . . ?
W2 N6 C16 N5 0.8(4) . . . . ?
C20 N6 C16 C17 -1.5(8) . . . . ?
W2 N6 C16 C17 -179.3(4) . . . . ?
C15 N5 C16 N6 -177.5(5) . . . . ?
W2 N5 C16 N6 -0.8(4) . . . . ?
C15 N5 C16 C17 2.6(10) . . . . ?
W2 N5 C16 C17 179.3(6) . . . . ?
N6 C16 C17 C18 1.0(8) . . . . ?
N5 C16 C17 C18 -179.2(6) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C20 -1.7(9) . . . . ?
C16 N6 C20 C19 0.4(8) . . . . ?
W2 N6 C20 C19 176.8(4) . . . . ?
C18 C19 C20 N6 1.2(8) . . . . ?
C25 N7 C21 C22 -0.3(8) . . . . ?
W1 N7 C21 C22 165.9(4) . . . . ?
N7 C21 C22 C23 1.4(8) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C21 N7 C25 C24 -1.6(8) . . . . ?
W1 N7 C25 C24 -173.4(5) . . . . ?
C21 N7 C25 N8 178.6(5) . . . . ?
W1 N7 C25 N8 6.8(4) . . . . ?
C23 C24 C25 N7 2.2(8) . . . . ?
C23 C24 C25 N8 -178.1(5) . . . . ?
C26 N8 C25 N7 -154.1(5) . . . . ?
W2 N8 C25 N7 66.1(6) . . . . ?
W1 N8 C25 N7 -7.0(4) . . . . ?
C26 N8 C25 C24 26.2(9) . . . . ?
W2 N8 C25 C24 -113.7(6) . . . . ?
W1 N8 C25 C24 173.3(6) . . . . ?
C30 N9 C26 C27 2.4(8) . . . . ?
W2 N9 C26 C27 -171.3(5) . . . . ?
C30 N9 C26 N8 -178.7(5) . . . . ?
W2 N9 C26 N8 7.5(4) . . . . ?
C25 N8 C26 N9 -158.1(5) . . . . ?
W2 N8 C26 N9 -7.7(4) . . . . ?
W1 N8 C26 N9 65.7(6) . . . . ?
C25 N8 C26 C27 20.6(9) . . . . ?
W2 N8 C26 C27 171.0(6) . . . . ?
W1 N8 C26 C27 -115.6(6) . . . . ?
N9 C26 C27 C28 -1.3(9) . . . . ?
N8 C26 C27 C28 -179.8(6) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C26 N9 C30 C29 -1.7(9) . . . . ?
W2 N9 C30 C29 167.8(5) . . . . ?
C28 C29 C30 N9 0.0(10) . . . . ?
C36 C31 C32 C33 -1.1(9) . . . . ?
B1 C31 C32 C33 -175.5(6) . . . . ?
C31 C32 C33 C34 0.0(10) . . . . ?
C32 C33 C34 C35 0.0(10) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C34 C35 C36 C31 -2.4(9) . . . . ?
C32 C31 C36 C35 2.3(9) . . . . ?
B1 C31 C36 C35 176.6(6) . . . . ?
C42 C37 C38 C39 1.4(9) . . . . ?
B1 C37 C38 C39 178.4(5) . . . . ?
C37 C38 C39 C40 0.1(9) . . . . ?
C38 C39 C40 C41 -1.7(9) . . . . ?
C39 C40 C41 C42 1.6(10) . . . . ?
C38 C37 C42 C41 -1.5(9) . . . . ?
B1 C37 C42 C41 -178.4(5) . . . . ?
C40 C41 C42 C37 0.0(10) . . . . ?
C48 C43 C44 C45 -0.3(8) . . . . ?
B1 C43 C44 C45 -173.7(5) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C47 0.0(9) . . . . ?
C45 C46 C47 C48 -0.1(8) . . . . ?
C46 C47 C48 C43 0.0(8) . . . . ?
C44 C43 C48 C47 0.2(8) . . . . ?
B1 C43 C48 C47 173.9(5) . . . . ?
C54 C49 C50 C51 -0.4(9) . . . . ?
B1 C49 C50 C51 172.5(6) . . . . ?
C49 C50 C51 C52 -0.6(10) . . . . ?
C50 C51 C52 C53 1.5(10) . . . . ?
C51 C52 C53 C54 -1.4(10) . . . . ?
C52 C53 C54 C49 0.4(10) . . . . ?
C50 C49 C54 C53 0.5(9) . . . . ?
B1 C49 C54 C53 -172.6(6) . . . . ?
C36 C31 B1 C49 -102.5(6) . . . . ?
C32 C31 B1 C49 71.5(7) . . . . ?
C36 C31 B1 C37 20.3(8) . . . . ?
C32 C31 B1 C37 -165.7(5) . . . . ?
C36 C31 B1 C43 134.9(6) . . . . ?
C32 C31 B1 C43 -51.1(7) . . . . ?
C50 C49 B1 C31 -100.1(6) . . . . ?
C54 C49 B1 C31 72.4(7) . . . . ?
C50 C49 B1 C37 138.3(6) . . . . ?
C54 C49 B1 C37 -49.3(7) . . . . ?
C50 C49 B1 C43 22.1(8) . . . . ?
C54 C49 B1 C43 -165.5(5) . . . . ?
C42 C37 B1 C31 -134.8(6) . . . . ?
C38 C37 B1 C31 48.5(7) . . . . ?
C42 C37 B1 C49 -17.2(8) . . . . ?
C38 C37 B1 C49 166.1(5) . . . . ?
C42 C37 B1 C43 104.9(6) . . . . ?
C38 C37 B1 C43 -71.8(6) . . . . ?
C44 C43 B1 C31 -20.7(8) . . . . ?
C48 C43 B1 C31 166.2(5) . . . . ?
C44 C43 B1 C49 -138.4(6) . . . . ?
C48 C43 B1 C49 48.4(7) . . . . ?
C44 C43 B1 C37 99.2(6) . . . . ?
C48 C43 B1 C37 -74.0(6) . . . . ?
