#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303933.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_4303933
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         'C40 H32 N12 W2, C24 H20 B'
_chemical_formula_sum            'C64 H52 B N12 W2'
_chemical_formula_weight         1367.69
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.388(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9775(7)
_cell_length_b                   27.614(2)
_cell_length_c                   10.7148(8)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5463
_cell_measurement_theta_min      2.2686
_cell_volume                     2656.2(3)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32806
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    4.383
_exptl_absorpt_correction_T_max  0.4283
_exptl_absorpt_correction_T_min  0.1998
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            darkpurple
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                13757
_reflns_number_total             13938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901965b_si_001_3.cif
_cod_data_source_block           1BPh4(P2(1))
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2656.2(4)
_cod_database_code               4303933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.855189(13) 0.719384(4) 0.532982(11) 0.01289(3) Uani 1 1 d . . .
W2 W 0.907516(13) 0.780614(4) 0.405480(10) 0.01278(3) Uani 1 1 d . . .
N1 N 0.9465(3) 0.66626(10) 0.4049(3) 0.0155(5) Uani 1 1 d . . .
N2 N 0.9907(3) 0.73032(11) 0.2729(3) 0.0162(6) Uani 1 1 d . . .
N3 N 1.0207(3) 0.80345(10) 0.1887(3) 0.0187(5) Uani 1 1 d . . .
N4 N 0.9659(3) 0.66815(10) 0.7388(3) 0.0197(5) Uani 1 1 d . . .
N5 N 1.0715(3) 0.72198(15) 0.6084(2) 0.0163(5) Uani 1 1 d . . .
N6 N 1.1290(3) 0.78681(12) 0.4828(2) 0.0152(6) Uani 1 1 d . . .
N7 N 0.7752(3) 0.76912(10) 0.6706(2) 0.0133(5) Uani 1 1 d . . .
N8 N 0.8268(3) 0.83154(10) 0.5324(2) 0.0136(5) Uani 1 1 d . . .
N9 N 0.8948(3) 0.88897(11) 0.3918(3) 0.0212(6) Uani 1 1 d . . .
N10 N 0.6314(3) 0.65492(11) 0.5991(3) 0.0208(5) Uani 1 1 d . . .
N11 N 0.6491(3) 0.70965(9) 0.4445(3) 0.0154(6) Uani 1 1 d . . .
N12 N 0.6920(3) 0.77513(12) 0.3169(2) 0.0150(5) Uani 1 1 d . . .
C1 C 0.9589(4) 0.61869(12) 0.4363(3) 0.0191(6) Uani 1 1 d . . .
H1A H 0.9118 0.6078 0.5103 0.023 Uiso 1 1 calc R . .
C2 C 1.0361(4) 0.58573(12) 0.3662(3) 0.0243(7) Uani 1 1 d . . .
H2A H 1.0382 0.5525 0.3887 0.029 Uiso 1 1 calc R . .
C3 C 1.1115(4) 0.60227(13) 0.2609(3) 0.0243(7) Uani 1 1 d . . .
H3B H 1.1695 0.5805 0.2129 0.029 Uiso 1 1 calc R . .
C4 C 1.1015(4) 0.65001(13) 0.2271(3) 0.0216(6) Uani 1 1 d . . .
H4B H 1.1539 0.6614 0.1562 0.026 Uiso 1 1 calc R . .
C5 C 1.0141(4) 0.68209(12) 0.2969(3) 0.0163(6) Uani 1 1 d . . .
C6 C 1.0218(4) 0.75504(13) 0.1636(3) 0.0163(6) Uani 1 1 d . . .
C7 C 1.0432(4) 0.73814(14) 0.0410(3) 0.0232(7) Uani 1 1 d . . .
H7A H 1.0396 0.7045 0.0228 0.028 Uiso 1 1 calc R . .
C8 C 1.0697(5) 0.77172(15) -0.0525(3) 0.0316(9) Uani 1 1 d . . .
H8A H 1.0847 0.7611 -0.1358 0.038 Uiso 1 1 calc R . .
C9 C 1.0745(5) 0.82107(15) -0.0247(3) 0.0324(8) Uani 1 1 d . . .
H9B H 1.0965 0.8443 -0.0874 0.039 Uiso 1 1 calc R . .
C10 C 1.0463(4) 0.83516(14) 0.0969(3) 0.0271(7) Uani 1 1 d . . .
H10B H 1.0451 0.8688 0.1160 0.033 Uiso 1 1 calc R . .
C11 C 0.9652(4) 0.62984(13) 0.8148(3) 0.0257(7) Uani 1 1 d . . .
H11A H 0.8731 0.6198 0.8494 0.031 Uiso 1 1 calc R . .
C12 C 1.0921(4) 0.60422(14) 0.8455(3) 0.0289(7) Uani 1 1 d . . .
H12A H 1.0888 0.5780 0.9029 0.035 Uiso 1 1 calc R . .
C13 C 1.2252(4) 0.61793(14) 0.7898(3) 0.0272(7) Uani 1 1 d . . .
H13A H 1.3140 0.6003 0.8068 0.033 Uiso 1 1 calc R . .
C14 C 1.2283(4) 0.65712(14) 0.7097(3) 0.0215(6) Uani 1 1 d . . .
H14A H 1.3179 0.6664 0.6696 0.026 Uiso 1 1 calc R . .
C15 C 1.0965(4) 0.68276(12) 0.6891(3) 0.0170(6) Uani 1 1 d . . .
C16 C 1.1752(3) 0.75573(12) 0.5756(3) 0.0158(6) Uani 1 1 d . . .
C17 C 1.3150(4) 0.76311(12) 0.6320(3) 0.0186(6) Uani 1 1 d . . .
H17A H 1.3467 0.7427 0.6985 0.022 Uiso 1 1 calc R . .
C18 C 1.4056(4) 0.79949(13) 0.5918(3) 0.0217(6) Uani 1 1 d . . .
H18A H 1.5001 0.8041 0.6304 0.026 Uiso 1 1 calc R . .
C19 C 1.3609(4) 0.83003(12) 0.4943(3) 0.0196(6) Uani 1 1 d . . .
H19A H 1.4244 0.8548 0.4637 0.024 Uiso 1 1 calc R . .
C20 C 1.2217(3) 0.82264(12) 0.4448(3) 0.0172(6) Uani 1 1 d . . .
H20A H 1.1882 0.8437 0.3804 0.021 Uiso 1 1 calc R . .
C21 C 0.7213(4) 0.75330(12) 0.7824(3) 0.0196(7) Uani 1 1 d . . .
H21A H 0.7112 0.7194 0.7951 0.024 Uiso 1 1 calc R . .
C22 C 0.6810(4) 0.78383(16) 0.8770(3) 0.0284(8) Uani 1 1 d . . .
H22A H 0.6385 0.7716 0.9516 0.034 Uiso 1 1 calc R . .
C23 C 0.7043(4) 0.83354(14) 0.8609(3) 0.0281(8) Uani 1 1 d . . .
H23A H 0.6832 0.8553 0.9271 0.034 Uiso 1 1 calc R . .
C24 C 0.7579(4) 0.85111(12) 0.7489(3) 0.0202(6) Uani 1 1 d . . .
H24A H 0.7771 0.8847 0.7386 0.024 Uiso 1 1 calc R . .
C25 C 0.7836(4) 0.81859(12) 0.6508(3) 0.0158(6) Uani 1 1 d . . .
C26 C 0.8016(3) 0.87820(11) 0.4855(3) 0.0157(6) Uani 1 1 d . . .
C27 C 0.6843(4) 0.90892(12) 0.5197(3) 0.0192(6) Uani 1 1 d . . .
H27A H 0.6174 0.9000 0.5840 0.023 Uiso 1 1 calc R . .
C28 C 0.6687(4) 0.95254(13) 0.4573(3) 0.0257(7) Uani 1 1 d . . .
H28A H 0.5902 0.9740 0.4784 0.031 Uiso 1 1 calc R . .
C29 C 0.7669(5) 0.96467(13) 0.3647(3) 0.0294(8) Uani 1 1 d . . .
H29A H 0.7598 0.9949 0.3229 0.035 Uiso 1 1 calc R . .
C30 C 0.8764(4) 0.93166(13) 0.3338(3) 0.0264(7) Uani 1 1 d . . .
H30A H 0.9423 0.9396 0.2679 0.032 Uiso 1 1 calc R . .
C31 C 0.5948(4) 0.61133(13) 0.6466(3) 0.0245(7) Uani 1 1 d . . .
H31A H 0.6281 0.6035 0.7285 0.029 Uiso 1 1 calc R . .
C32 C 0.5116(4) 0.57760(12) 0.5820(3) 0.0256(7) Uani 1 1 d . . .
H32A H 0.4870 0.5474 0.6189 0.031 Uiso 1 1 calc R . .
C33 C 0.4650(4) 0.58875(13) 0.4630(4) 0.0260(7) Uani 1 1 d . . .
H33A H 0.4066 0.5662 0.4170 0.031 Uiso 1 1 calc R . .
C34 C 0.5029(4) 0.63278(13) 0.4100(3) 0.0220(6) Uani 1 1 d . . .
H34A H 0.4738 0.6405 0.3269 0.026 Uiso 1 1 calc R . .
C35 C 0.5854(3) 0.66570(11) 0.4823(3) 0.0173(6) Uani 1 1 d . . .
C36 C 0.5958(3) 0.73915(11) 0.3519(3) 0.0149(6) Uani 1 1 d . . .
C37 C 0.4519(4) 0.73707(13) 0.2979(3) 0.0208(7) Uani 1 1 d . . .
H37A H 0.3831 0.7131 0.3246 0.025 Uiso 1 1 calc R . .
C38 C 0.4113(4) 0.76960(12) 0.2069(3) 0.0203(6) Uani 1 1 d . . .
H38A H 0.3150 0.7678 0.1698 0.024 Uiso 1 1 calc R . .
C39 C 0.5118(4) 0.80564(12) 0.1685(3) 0.0196(6) Uani 1 1 d . . .
H39A H 0.4864 0.8279 0.1041 0.024 Uiso 1 1 calc R . .
C40 C 0.6478(4) 0.80745(12) 0.2276(3) 0.0174(6) Uani 1 1 d . . .
H40A H 0.7149 0.8325 0.2051 0.021 Uiso 1 1 calc R . .
C41 C 0.5661(4) 0.56622(12) 0.0784(3) 0.0167(6) Uani 1 1 d . . .
C42 C 0.4517(4) 0.59924(12) 0.0521(3) 0.0210(6) Uani 1 1 d . . .
H42A H 0.3540 0.5871 0.0377 0.025 Uiso 1 1 calc R . .
C43 C 0.4747(4) 0.64937(13) 0.0459(3) 0.0244(7) Uani 1 1 d . . .
H43A H 0.3939 0.6703 0.0258 0.029 Uiso 1 1 calc R . .
C44 C 0.6146(5) 0.66858(13) 0.0689(3) 0.0283(8) Uani 1 1 d . . .
H44A H 0.6305 0.7026 0.0661 0.034 Uiso 1 1 calc R . .
C45 C 0.7308(4) 0.63734(13) 0.0961(3) 0.0240(7) Uani 1 1 d . . .
H45A H 0.8276 0.6499 0.1117 0.029 Uiso 1 1 calc R . .
C46 C 0.7070(4) 0.58766(12) 0.1006(3) 0.0205(6) Uani 1 1 d . . .
H46A H 0.7891 0.5671 0.1195 0.025 Uiso 1 1 calc R . .
C47 C 0.3657(4) 0.49472(11) 0.0922(3) 0.0171(6) Uani 1 1 d . . .
C48 C 0.2620(4) 0.49503(13) -0.0062(3) 0.0253(7) Uani 1 1 d . . .
H48A H 0.2966 0.5015 -0.0881 0.030 Uiso 1 1 calc R . .
C49 C 0.1104(4) 0.48622(14) 0.0103(3) 0.0264(7) Uani 1 1 d . . .
H49A H 0.0447 0.4865 -0.0595 0.032 Uiso 1 1 calc R . .
C50 C 0.0553(4) 0.47700(12) 0.1290(3) 0.0246(7) Uani 1 1 d . . .
H50A H -0.0479 0.4712 0.1412 0.029 Uiso 1 1 calc R . .
C51 C 0.1541(4) 0.47641(12) 0.2292(3) 0.0220(6) Uani 1 1 d . . .
H51A H 0.1181 0.4703 0.3108 0.026 Uiso 1 1 calc R . .
C52 C 0.3052(4) 0.48473(11) 0.2112(3) 0.0181(6) Uani 1 1 d . . .
H52A H 0.3703 0.4837 0.2814 0.022 Uiso 1 1 calc R . .
C53 C 0.6031(4) 0.48770(12) -0.0625(3) 0.0181(6) Uani 1 1 d . . .
C54 C 0.5504(4) 0.44426(13) -0.1158(3) 0.0249(7) Uani 1 1 d . . .
H54A H 0.4735 0.4269 -0.0748 0.030 Uiso 1 1 calc R . .
C55 C 0.6076(5) 0.42594(13) -0.2269(3) 0.0289(8) Uani 1 1 d . . .
H55A H 0.5686 0.3966 -0.2600 0.035 Uiso 1 1 calc R . .
C56 C 0.7201(5) 0.44976(14) -0.2898(3) 0.0292(8) Uani 1 1 d . . .
H56A H 0.7598 0.4369 -0.3648 0.035 Uiso 1 1 calc R . .
C57 C 0.7735(4) 0.49296(13) -0.2404(3) 0.0260(7) Uani 1 1 d . . .
H57A H 0.8497 0.5103 -0.2823 0.031 Uiso 1 1 calc R . .
C58 C 0.7158(4) 0.51088(12) -0.1298(3) 0.0208(6) Uani 1 1 d . . .
H58A H 0.7547 0.5404 -0.0981 0.025 Uiso 1 1 calc R . .
C59 C 0.6391(3) 0.47970(12) 0.1843(3) 0.0167(6) Uani 1 1 d . . .
C60 C 0.6716(4) 0.43000(12) 0.1781(3) 0.0208(6) Uani 1 1 d . . .
H60A H 0.6371 0.4120 0.1080 0.025 Uiso 1 1 calc R . .
C61 C 0.7522(4) 0.40606(14) 0.2707(3) 0.0257(7) Uani 1 1 d . . .
H61A H 0.7716 0.3724 0.2627 0.031 Uiso 1 1 calc R . .
C62 C 0.8047(4) 0.43090(14) 0.3746(3) 0.0252(7) Uani 1 1 d . . .
H62A H 0.8634 0.4149 0.4361 0.030 Uiso 1 1 calc R . .
C63 C 0.7696(4) 0.47955(14) 0.3869(3) 0.0241(7) Uani 1 1 d . . .
H63A H 0.8007 0.4968 0.4591 0.029 Uiso 1 1 calc R . .
C64 C 0.6886(4) 0.50321(12) 0.2933(3) 0.0202(6) Uani 1 1 d . . .
H64A H 0.6660 0.5366 0.3037 0.024 Uiso 1 1 calc R . .
B1 B 0.5422(4) 0.50728(13) 0.0734(3) 0.0163(6) 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'
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
N11 W1 N5 172.92(12) . . ?
N11 W1 N7 95.44(10) . . ?
N5 W1 N7 91.53(11) . . ?
N11 W1 N1 87.90(11) . . ?
N5 W1 N1 85.07(12) . . ?
N7 W1 N1 175.51(11) . . ?
N11 W1 W2 90.52(7) . . ?
N5 W1 W2 90.68(10) . . ?
N7 W1 W2 90.48(7) . . ?
N1 W1 W2 92.48(8) . . ?
N8 W2 N2 178.48(12) . . ?
N8 W2 N12 91.13(11) . . ?
N2 W2 N12 88.75(11) . . ?
N8 W2 N6 91.12(11) . . ?
N2 W2 N6 88.92(11) . . ?
N12 W2 N6 176.42(10) . . ?
N8 W2 W1 92.07(8) . . ?
N2 W2 W1 89.45(8) . . ?
N12 W2 W1 91.40(8) . . ?
N6 W2 W1 91.29(8) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 W1 121.8(2) . . ?
C5 N1 W1 119.0(2) . . ?
C5 N2 C6 127.2(3) . . ?
C5 N2 W2 124.3(2) . . ?
C6 N2 W2 108.5(2) . . ?
C10 N3 C6 119.7(3) . . ?
C11 N4 C15 118.9(3) . . ?
C16 N5 C15 125.4(3) . . ?
C16 N5 W1 123.7(2) . . ?
C15 N5 W1 110.8(2) . . ?
C20 N6 C16 119.3(3) . . ?
C20 N6 W2 120.6(2) . . ?
C16 N6 W2 120.1(2) . . ?
C21 N7 C25 118.0(3) . . ?
C21 N7 W1 121.4(2) . . ?
C25 N7 W1 120.6(2) . . ?
C25 N8 C26 121.6(3) . . ?
C25 N8 W2 121.7(2) . . ?
C26 N8 W2 116.2(2) . . ?
C30 N9 C26 117.7(3) . . ?
C31 N10 C35 118.2(3) . . ?
C36 N11 C35 125.7(3) . . ?
C36 N11 W1 123.8(2) . . ?
C35 N11 W1 110.0(2) . . ?
C40 N12 C36 119.0(3) . . ?
C40 N12 W2 121.2(2) . . ?
C36 N12 W2 119.7(2) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3B 120.1 . . ?
C2 C3 H3B 120.1 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4B 119.9 . . ?
C5 C4 H4B 119.9 . . ?
N2 C5 N1 113.4(3) . . ?
N2 C5 C4 126.8(3) . . ?
N1 C5 C4 119.8(3) . . ?
N3 C6 N2 108.3(3) . . ?
N3 C6 C7 120.6(3) . . ?
N2 C6 C7 130.9(3) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9B 121.0 . . ?
C8 C9 H9B 121.0 . . ?
N3 C10 C9 122.8(4) . . ?
N3 C10 H10B 118.6 . . ?
C9 C10 H10B 118.6 . . ?
N4 C11 C12 123.0(3) . . ?
N4 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 H12A 121.0 . . ?
C13 C12 H12A 121.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
N4 C15 C14 121.5(3) . . ?
N4 C15 N5 109.7(3) . . ?
C14 C15 N5 128.4(3) . . ?
N5 C16 N6 114.2(3) . . ?
N5 C16 C17 126.7(3) . . ?
N6 C16 C17 119.0(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 H19A 121.4 . . ?
C18 C19 H19A 121.4 . . ?
N6 C20 C19 123.5(3) . . ?
N6 C20 H20A 118.2 . . ?
C19 C20 H20A 118.2 . . ?
N7 C21 C22 123.3(3) . . ?
N7 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
C21 C22 C23 118.2(3) . . ?
C21 C22 H22A 120.9 . . ?
C23 C22 H22A 120.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
N8 C25 N7 114.4(3) . . ?
N8 C25 C24 125.0(3) . . ?
N7 C25 C24 120.5(3) . . ?
N9 C26 N8 111.8(3) . . ?
N9 C26 C27 122.2(3) . . ?
N8 C26 C27 125.6(3) . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 H27A 120.9 . . ?
C26 C27 H27A 120.9 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 118.2(3) . . ?
C28 C29 H29A 120.9 . . ?
C30 C29 H29A 120.9 . . ?
N9 C30 C29 123.7(3) . . ?
N9 C30 H30A 118.2 . . ?
C29 C30 H30A 118.2 . . ?
N10 C31 C32 123.2(3) . . ?
N10 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C33 C34 C35 118.2(3) . . ?
C33 C34 H34A 120.9 . . ?
C35 C34 H34A 120.9 . . ?
N10 C35 C34 121.8(3) . . ?
N10 C35 N11 109.6(3) . . ?
C34 C35 N11 128.1(3) . . ?
N11 C36 N12 114.4(3) . . ?
N11 C36 C37 125.9(3) . . ?
N12 C36 C37 119.5(3) . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C40 C39 C38 117.5(3) . . ?
C40 C39 H39A 121.3 . . ?
C38 C39 H39A 121.3 . . ?
N12 C40 C39 123.5(3) . . ?
N12 C40 H40A 118.2 . . ?
C39 C40 H40A 118.2 . . ?
C42 C41 C46 114.5(3) . . ?
C42 C41 B1 122.9(3) . . ?
C46 C41 B1 122.4(3) . . ?
C41 C42 C43 123.0(3) . . ?
C41 C42 H42A 118.5 . . ?
C43 C42 H42A 118.5 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 123.0(3) . . ?
C45 C46 H46A 118.5 . . ?
C41 C46 H46A 118.5 . . ?
C48 C47 C52 114.9(3) . . ?
C48 C47 B1 123.1(3) . . ?
C52 C47 B1 122.0(3) . . ?
C49 C48 C47 123.2(3) . . ?
C49 C48 H48A 118.4 . . ?
C47 C48 H48A 118.4 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51A 119.7 . . ?
C52 C51 H51A 119.7 . . ?
C51 C52 C47 122.5(3) . . ?
C51 C52 H52A 118.7 . . ?
C47 C52 H52A 118.7 . . ?
C58 C53 C54 114.9(3) . . ?
C58 C53 B1 123.3(3) . . ?
C54 C53 B1 121.7(3) . . ?
C55 C54 C53 122.0(3) . . ?
C55 C54 H54A 119.0 . . ?
C53 C54 H54A 119.0 . . ?
C56 C55 C54 121.1(3) . . ?
C56 C55 H55A 119.4 . . ?
C54 C55 H55A 119.4 . . ?
C55 C56 C57 118.2(3) . . ?
C55 C56 H56A 120.9 . . ?
C57 C56 H56A 120.9 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C57 C58 C53 123.5(3) . . ?
C57 C58 H58A 118.2 . . ?
C53 C58 H58A 118.2 . . ?
C60 C59 C64 115.2(3) . . ?
C60 C59 B1 121.7(3) . . ?
C64 C59 B1 123.1(3) . . ?
C61 C60 C59 122.5(3) . . ?
C61 C60 H60A 118.7 . . ?
C59 C60 H60A 118.7 . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C63 C62 C61 118.6(3) . . ?
C63 C62 H62A 120.7 . . ?
C61 C62 H62A 120.7 . . ?
C62 C63 C64 120.2(3) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C63 C64 C59 122.7(3) . . ?
C63 C64 H64A 118.6 . . ?
C59 C64 H64A 118.6 . . ?
C47 B1 C41 109.4(3) . . ?
C47 B1 C53 111.4(3) . . ?
C41 B1 C53 108.0(2) . . ?
C47 B1 C59 108.6(2) . . ?
C41 B1 C59 111.4(3) . . ?
C53 B1 C59 107.9(2) . . ?
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 N11 2.091(3) . ?
W1 N5 2.100(2) . ?
W1 N7 2.142(3) . ?
W1 N1 2.173(3) . ?
W1 W2 2.22588(19) . ?
W2 N8 2.090(3) . ?
W2 N2 2.125(3) . ?
W2 N12 2.155(2) . ?
W2 N6 2.156(2) . ?
N1 C1 1.360(4) . ?
N1 C5 1.381(4) . ?
N2 C5 1.372(5) . ?
N2 C6 1.386(4) . ?
N3 C10 1.338(4) . ?
N3 C6 1.363(4) . ?
N4 C11 1.335(4) . ?
N4 C15 1.353(4) . ?
N5 C16 1.365(5) . ?
N5 C15 1.403(5) . ?
N6 C20 1.357(4) . ?
N6 C16 1.376(4) . ?
N7 C21 1.367(4) . ?
N7 C25 1.384(4) . ?
N8 C25 1.376(4) . ?
N8 C26 1.401(4) . ?
N9 C30 1.342(4) . ?
N9 C26 1.345(4) . ?
N10 C31 1.348(4) . ?
N10 C35 1.349(4) . ?
N11 C36 1.367(4) . ?
N11 C35 1.402(4) . ?
N12 C40 1.365(4) . ?
N12 C36 1.370(4) . ?
C1 C2 1.371(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.396(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.370(5) . ?
C3 H3B 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4B 0.9500 . ?
C6 C7 1.408(5) . ?
C7 C8 1.387(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(5) . ?
C9 H9B 0.9500 . ?
C10 H10B 0.9500 . ?
C11 C12 1.379(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.395(5) . ?
C14 H14A 0.9500 . ?
C16 C17 1.404(4) . ?
C17 C18 1.364(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.369(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.399(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.403(4) . ?
C24 H24A 0.9500 . ?
C26 C27 1.402(4) . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.385(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.402(4) . ?
C34 H34A 0.9500 . ?
C36 C37 1.414(4) . ?
C37 C38 1.373(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.407(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.401(5) . ?
C41 C46 1.415(4) . ?
C41 B1 1.642(5) . ?
C42 C43 1.401(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.383(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.402(4) . ?
C47 C52 1.417(4) . ?
C47 B1 1.636(5) . ?
C48 C49 1.395(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.390(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.388(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.390(5) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C58 1.402(4) . ?
C53 C54 1.409(5) . ?
C53 B1 1.650(5) . ?
C54 C55 1.395(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.389(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.387(5) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.405(5) . ?
C59 C64 1.406(4) . ?
C59 B1 1.653(5) . ?
C60 C61 1.391(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.387(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.386(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.397(5) . ?
C63 H63A 0.9500 . ?
C64 H64A 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
N11 W1 W2 N8 94.11(11) . . . . ?
N5 W1 W2 N8 -92.87(12) . . . . ?
N7 W1 W2 N8 -1.34(9) . . . . ?
N1 W1 W2 N8 -177.96(13) . . . . ?
N11 W1 W2 N2 -85.81(11) . . . . ?
N5 W1 W2 N2 87.21(12) . . . . ?
N7 W1 W2 N2 178.74(12) . . . . ?
N1 W1 W2 N2 2.11(10) . . . . ?
N11 W1 W2 N12 2.93(10) . . . . ?
N5 W1 W2 N12 175.94(13) . . . . ?
N7 W1 W2 N12 -92.52(10) . . . . ?
N1 W1 W2 N12 90.85(11) . . . . ?
N11 W1 W2 N6 -174.72(11) . . . . ?
N5 W1 W2 N6 -1.70(10) . . . . ?
N7 W1 W2 N6 89.84(11) . . . . ?
N1 W1 W2 N6 -86.79(11) . . . . ?
N11 W1 N1 C1 -95.2(3) . . . . ?
N5 W1 N1 C1 83.9(3) . . . . ?
N7 W1 N1 C1 43.0(16) . . . . ?
W2 W1 N1 C1 174.3(3) . . . . ?
N11 W1 N1 C5 94.7(2) . . . . ?
N5 W1 N1 C5 -86.2(3) . . . . ?
N7 W1 N1 C5 -127.0(14) . . . . ?
W2 W1 N1 C5 4.2(2) . . . . ?
N8 W2 N2 C5 173(4) . . . . ?
N12 W2 N2 C5 -101.3(3) . . . . ?
N6 W2 N2 C5 81.4(3) . . . . ?
W1 W2 N2 C5 -9.9(3) . . . . ?
N8 W2 N2 C6 -5(4) . . . . ?
N12 W2 N2 C6 81.2(2) . . . . ?
N6 W2 N2 C6 -96.1(2) . . . . ?
W1 W2 N2 C6 172.6(2) . . . . ?
N11 W1 N5 C16 103.2(11) . . . . ?
N7 W1 N5 C16 -87.0(3) . . . . ?
N1 W1 N5 C16 95.9(3) . . . . ?
W2 W1 N5 C16 3.5(3) . . . . ?
N11 W1 N5 C15 -72.7(10) . . . . ?
N7 W1 N5 C15 97.0(2) . . . . ?
N1 W1 N5 C15 -80.0(2) . . . . ?
W2 W1 N5 C15 -172.5(2) . . . . ?
N8 W2 N6 C20 -84.0(3) . . . . ?
N2 W2 N6 C20 94.5(3) . . . . ?
N12 W2 N6 C20 45(3) . . . . ?
W1 W2 N6 C20 -176.1(2) . . . . ?
N8 W2 N6 C16 92.9(3) . . . . ?
N2 W2 N6 C16 -88.6(3) . . . . ?
N12 W2 N6 C16 -138(2) . . . . ?
W1 W2 N6 C16 0.8(2) . . . . ?
N11 W1 N7 C21 89.3(3) . . . . ?
N5 W1 N7 C21 -89.4(3) . . . . ?
N1 W1 N7 C21 -48.8(16) . . . . ?
W2 W1 N7 C21 179.9(3) . . . . ?
N11 W1 N7 C25 -93.9(2) . . . . ?
N5 W1 N7 C25 87.4(2) . . . . ?
N1 W1 N7 C25 128.0(14) . . . . ?
W2 W1 N7 C25 -3.3(2) . . . . ?
N2 W2 N8 C25 -176(19) . . . . ?
N12 W2 N8 C25 98.1(3) . . . . ?
N6 W2 N8 C25 -84.7(3) . . . . ?
W1 W2 N8 C25 6.6(2) . . . . ?
N2 W2 N8 C26 11(4) . . . . ?
N12 W2 N8 C26 -74.2(2) . . . . ?
N6 W2 N8 C26 103.1(2) . . . . ?
W1 W2 N8 C26 -165.6(2) . . . . ?
N5 W1 N11 C36 -104.0(10) . . . . ?
N7 W1 N11 C36 86.3(2) . . . . ?
N1 W1 N11 C36 -96.7(2) . . . . ?
W2 W1 N11 C36 -4.2(2) . . . . ?
N5 W1 N11 C35 68.3(11) . . . . ?
N7 W1 N11 C35 -101.4(2) . . . . ?
N1 W1 N11 C35 75.6(2) . . . . ?
W2 W1 N11 C35 168.1(2) . . . . ?
N8 W2 N12 C40 83.7(2) . . . . ?
N2 W2 N12 C40 -94.8(2) . . . . ?
N6 W2 N12 C40 -45(2) . . . . ?
W1 W2 N12 C40 175.8(2) . . . . ?
N8 W2 N12 C36 -95.1(2) . . . . ?
N2 W2 N12 C36 86.4(2) . . . . ?
N6 W2 N12 C36 136(2) . . . . ?
W1 W2 N12 C36 -3.0(2) . . . . ?
C5 N1 C1 C2 0.4(5) . . . . ?
W1 N1 C1 C2 -169.7(3) . . . . ?
N1 C1 C2 C3 3.2(5) . . . . ?
C1 C2 C3 C4 -2.9(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C6 N2 C5 N1 -168.5(3) . . . . ?
W2 N2 C5 N1 14.5(4) . . . . ?
C6 N2 C5 C4 14.3(6) . . . . ?
W2 N2 C5 C4 -162.7(3) . . . . ?
C1 N1 C5 N2 178.3(3) . . . . ?
W1 N1 C5 N2 -11.3(4) . . . . ?
C1 N1 C5 C4 -4.3(5) . . . . ?
W1 N1 C5 C4 166.1(2) . . . . ?
C3 C4 C5 N2 -178.4(3) . . . . ?
C3 C4 C5 N1 4.6(5) . . . . ?
C10 N3 C6 N2 -179.3(3) . . . . ?
C10 N3 C6 C7 -2.7(5) . . . . ?
C5 N2 C6 N3 -163.7(3) . . . . ?
W2 N2 C6 N3 13.7(3) . . . . ?
C5 N2 C6 C7 20.2(6) . . . . ?
W2 N2 C6 C7 -162.4(3) . . . . ?
N3 C6 C7 C8 2.8(5) . . . . ?
N2 C6 C7 C8 178.4(4) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 -2.5(6) . . . . ?
C6 N3 C10 C9 0.0(6) . . . . ?
C8 C9 C10 N3 2.7(6) . . . . ?
C15 N4 C11 C12 0.0(5) . . . . ?
N4 C11 C12 C13 -2.9(6) . . . . ?
C11 C12 C13 C14 2.1(6) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C11 N4 C15 C14 3.8(5) . . . . ?
C11 N4 C15 N5 177.5(3) . . . . ?
C13 C14 C15 N4 -4.5(5) . . . . ?
C13 C14 C15 N5 -176.9(3) . . . . ?
C16 N5 C15 N4 156.6(3) . . . . ?
W1 N5 C15 N4 -27.6(3) . . . . ?
C16 N5 C15 C14 -30.3(6) . . . . ?
W1 N5 C15 C14 145.6(3) . . . . ?
C15 N5 C16 N6 171.9(3) . . . . ?
W1 N5 C16 N6 -3.5(4) . . . . ?
C15 N5 C16 C17 -12.5(6) . . . . ?
W1 N5 C16 C17 172.1(3) . . . . ?
C20 N6 C16 N5 178.4(3) . . . . ?
W2 N6 C16 N5 1.4(4) . . . . ?
C20 N6 C16 C17 2.4(5) . . . . ?
W2 N6 C16 C17 -174.5(2) . . . . ?
N5 C16 C17 C18 -177.8(3) . . . . ?
N6 C16 C17 C18 -2.4(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 2.1(5) . . . . ?
C16 N6 C20 C19 -0.1(5) . . . . ?
W2 N6 C20 C19 176.8(2) . . . . ?
C18 C19 C20 N6 -2.1(5) . . . . ?
C25 N7 C21 C22 -2.7(5) . . . . ?
W1 N7 C21 C22 174.2(3) . . . . ?
N7 C21 C22 C23 -3.8(6) . . . . ?
C21 C22 C23 C24 4.0(6) . . . . ?
C22 C23 C24 C25 2.2(5) . . . . ?
C26 N8 C25 N7 161.9(3) . . . . ?
W2 N8 C25 N7 -10.0(4) . . . . ?
C26 N8 C25 C24 -22.1(5) . . . . ?
W2 N8 C25 C24 166.1(3) . . . . ?
C21 N7 C25 N8 -174.7(3) . . . . ?
W1 N7 C25 N8 8.3(4) . . . . ?
C21 N7 C25 C24 9.0(5) . . . . ?
W1 N7 C25 C24 -167.9(2) . . . . ?
C23 C24 C25 N8 175.3(3) . . . . ?
C23 C24 C25 N7 -8.8(5) . . . . ?
C30 N9 C26 N8 176.2(3) . . . . ?
C30 N9 C26 C27 2.7(5) . . . . ?
C25 N8 C26 N9 157.7(3) . . . . ?
W2 N8 C26 N9 -30.0(3) . . . . ?
C25 N8 C26 C27 -29.0(5) . . . . ?
W2 N8 C26 C27 143.2(3) . . . . ?
N9 C26 C27 C28 -2.5(5) . . . . ?
N8 C26 C27 C28 -175.1(3) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 2.2(5) . . . . ?
C26 N9 C30 C29 -0.5(5) . . . . ?
C28 C29 C30 N9 -2.0(6) . . . . ?
C35 N10 C31 C32 -0.7(5) . . . . ?
N10 C31 C32 C33 0.7(6) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C33 C34 C35 -1.9(5) . . . . ?
C31 N10 C35 C34 -0.7(5) . . . . ?
C31 N10 C35 N11 -172.9(3) . . . . ?
C33 C34 C35 N10 1.9(5) . . . . ?
C33 C34 C35 N11 172.6(3) . . . . ?
C36 N11 C35 N10 -158.6(3) . . . . ?
W1 N11 C35 N10 29.3(3) . . . . ?
C36 N11 C35 C34 29.8(5) . . . . ?
W1 N11 C35 C34 -142.3(3) . . . . ?
C35 N11 C36 N12 -168.4(3) . . . . ?
W1 N11 C36 N12 2.7(4) . . . . ?
C35 N11 C36 C37 15.6(5) . . . . ?
W1 N11 C36 C37 -173.3(2) . . . . ?
C40 N12 C36 N11 -178.1(2) . . . . ?
W2 N12 C36 N11 0.7(4) . . . . ?
C40 N12 C36 C37 -1.9(4) . . . . ?
W2 N12 C36 C37 177.0(2) . . . . ?
N11 C36 C37 C38 178.7(3) . . . . ?
N12 C36 C37 C38 2.9(5) . . . . ?
C36 C37 C38 C39 -1.1(5) . . . . ?
C37 C38 C39 C40 -1.7(5) . . . . ?
C36 N12 C40 C39 -1.0(5) . . . . ?
W2 N12 C40 C39 -179.8(2) . . . . ?
C38 C39 C40 N12 2.8(5) . . . . ?
C46 C41 C42 C43 1.1(4) . . . . ?
B1 C41 C42 C43 -174.4(3) . . . . ?
C41 C42 C43 C44 -1.4(5) . . . . ?
C42 C43 C44 C45 1.0(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
B1 C41 C46 C45 175.2(3) . . . . ?
C52 C47 C48 C49 0.0(5) . . . . ?
B1 C47 C48 C49 -177.4(3) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
C48 C49 C50 C51 -0.5(5) . . . . ?
C49 C50 C51 C52 -0.2(5) . . . . ?
C50 C51 C52 C47 0.8(5) . . . . ?
C48 C47 C52 C51 -0.7(5) . . . . ?
B1 C47 C52 C51 176.7(3) . . . . ?
C58 C53 C54 C55 0.4(5) . . . . ?
B1 C53 C54 C55 -176.1(3) . . . . ?
C53 C54 C55 C56 0.3(6) . . . . ?
C54 C55 C56 C57 -1.0(6) . . . . ?
C55 C56 C57 C58 0.9(6) . . . . ?
C56 C57 C58 C53 -0.2(5) . . . . ?
C54 C53 C58 C57 -0.4(5) . . . . ?
B1 C53 C58 C57 176.0(3) . . . . ?
C64 C59 C60 C61 -2.5(5) . . . . ?
B1 C59 C60 C61 -179.7(3) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C60 C61 C62 C63 2.7(5) . . . . ?
C61 C62 C63 C64 -2.8(5) . . . . ?
C62 C63 C64 C59 0.1(5) . . . . ?
C60 C59 C64 C63 2.5(5) . . . . ?
B1 C59 C64 C63 179.6(3) . . . . ?
C48 C47 B1 C41 84.4(4) . . . . ?
C52 C47 B1 C41 -92.8(3) . . . . ?
C48 C47 B1 C53 -35.0(4) . . . . ?
C52 C47 B1 C53 147.8(3) . . . . ?
C48 C47 B1 C59 -153.7(3) . . . . ?
C52 C47 B1 C59 29.1(4) . . . . ?
C42 C41 B1 C47 -23.3(4) . . . . ?
C46 C41 B1 C47 161.6(3) . . . . ?
C42 C41 B1 C53 98.2(3) . . . . ?
C46 C41 B1 C53 -76.9(3) . . . . ?
C42 C41 B1 C59 -143.4(3) . . . . ?
C46 C41 B1 C59 41.4(4) . . . . ?
C58 C53 B1 C47 148.4(3) . . . . ?
C54 C53 B1 C47 -35.5(4) . . . . ?
C58 C53 B1 C41 28.2(4) . . . . ?
C54 C53 B1 C41 -155.7(3) . . . . ?
C58 C53 B1 C59 -92.4(4) . . . . ?
C54 C53 B1 C59 83.7(4) . . . . ?
C60 C59 B1 C47 78.0(4) . . . . ?
C64 C59 B1 C47 -98.9(3) . . . . ?
C60 C59 B1 C41 -161.4(3) . . . . ?
C64 C59 B1 C41 21.7(4) . . . . ?
C60 C59 B1 C53 -42.9(4) . . . . ?
C64 C59 B1 C53 140.2(3) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 139127430
