#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106408.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_7106408
loop_
_publ_author_name
'Yumi Hayashi'
'Yasutomo Segawa'
'Makoto Yamashita'
'Kyoko Nozaki'
_publ_section_title
;
 Syntheses and Properties of Triborane(5) Possessing Bulky Diamino
 Substituents on Terminal Boron Atoms
;
_journal_name_full               Chem.Commun.
_journal_page_first              5888
_journal_paper_doi               10.1039/c1cc11334h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C56 H80 B3 Cl N4 O'
_chemical_formula_weight         893.12
_chemical_name_systematic
;
?
;
_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                103.183(5)
_cell_angle_beta                 98.129(5)
_cell_angle_gamma                103.201(5)
_cell_formula_units_Z            2
_cell_length_a                   11.478(5)
_cell_length_b                   12.946(6)
_cell_length_c                   19.381(8)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    103.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0222
_cell_volume                     2672(2)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'RIGAKU/MSC Meacury CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.9356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9187
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+2.7235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2529
_reflns_number_gt                7053
_reflns_number_total             9187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11334h.txt
_cod_data_source_block           3
_cod_original_cell_volume        2672.6(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106408
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
B1 B 0.1353(4) 0.3100(3) 0.2192(2) 0.0267(9) Uani 1 1 d . . .
Cl1 Cl 0.12636(10) 0.20588(10) 0.13795(6) 0.0532(3) Uani 1 1 d . . .
B2 B -0.0116(4) 0.2875(3) 0.2354(2) 0.0225(8) Uani 1 1 d . . .
B3 B 0.2824(4) 0.3829(3) 0.2591(2) 0.0243(8) Uani 1 1 d . . .
N1 N -0.1116(2) 0.3329(2) 0.21586(15) 0.0222(6) Uani 1 1 d . . .
C1 C -0.2179(3) 0.2711(3) 0.22996(19) 0.0264(8) Uani 1 1 d . . .
H1 H -0.2962 0.2839 0.2212 0.032 Uiso 1 1 calc R . .
C2 C -0.1927(3) 0.1916(3) 0.25765(19) 0.0273(8) Uani 1 1 d . . .
H2 H -0.2498 0.1395 0.2723 0.033 Uiso 1 1 calc R . .
N2 N -0.0689(2) 0.1968(2) 0.26181(15) 0.0234(6) Uani 1 1 d . . .
C3 C -0.1200(3) 0.4198(3) 0.18304(17) 0.0213(7) Uani 1 1 d . . .
C4 C -0.1228(3) 0.4026(3) 0.10847(18) 0.0248(7) Uani 1 1 d . . .
C5 C -0.1330(3) 0.4883(3) 0.07831(19) 0.0301(8) Uani 1 1 d . . .
H3 H -0.1342 0.4785 0.0281 0.036 Uiso 1 1 calc R . .
C6 C -0.1416(3) 0.5870(3) 0.1193(2) 0.0322(8) Uani 1 1 d . . .
H4 H -0.1461 0.6453 0.0977 0.039 Uiso 1 1 calc R . .
C7 C -0.1438(3) 0.6015(3) 0.1921(2) 0.0292(8) Uani 1 1 d . . .
H5 H -0.1520 0.6692 0.2197 0.035 Uiso 1 1 calc R . .
C8 C -0.1341(3) 0.5187(3) 0.22573(18) 0.0222(7) Uani 1 1 d . . .
C9 C -0.1233(3) 0.2919(3) 0.06076(19) 0.0322(8) Uani 1 1 d . . .
H6 H -0.0932 0.2492 0.0930 0.039 Uiso 1 1 calc R . .
C10 C -0.2530(4) 0.2272(4) 0.0213(3) 0.0542(12) Uani 1 1 d . . .
H7 H -0.3036 0.2139 0.0568 0.081 Uiso 1 1 calc R . .
H8 H -0.2517 0.1566 -0.0100 0.081 Uiso 1 1 calc R . .
H9 H -0.2871 0.2696 -0.0082 0.081 Uiso 1 1 calc R . .
C11 C -0.0376(5) 0.3030(4) 0.0073(3) 0.0568(13) Uani 1 1 d . . .
H10 H -0.0689 0.3389 -0.0278 0.085 Uiso 1 1 calc R . .
H11 H -0.0334 0.2297 -0.0181 0.085 Uiso 1 1 calc R . .
H12 H 0.0443 0.3476 0.0338 0.085 Uiso 1 1 calc R . .
C12 C -0.1425(3) 0.5324(3) 0.30449(18) 0.0242(7) Uani 1 1 d . . .
H13 H -0.1966 0.4621 0.3079 0.029 Uiso 1 1 calc R . .
C13 C -0.1986(3) 0.6254(3) 0.3348(2) 0.0330(9) Uani 1 1 d . . .
H14 H -0.1431 0.6965 0.3372 0.050 Uiso 1 1 calc R . .
H15 H -0.2114 0.6236 0.3835 0.050 Uiso 1 1 calc R . .
H16 H -0.2771 0.6156 0.3032 0.050 Uiso 1 1 calc R . .
C14 C -0.0167(3) 0.5505(3) 0.3521(2) 0.0359(9) Uani 1 1 d . . .
H17 H 0.0159 0.4877 0.3351 0.054 Uiso 1 1 calc R . .
H18 H -0.0251 0.5572 0.4024 0.054 Uiso 1 1 calc R . .
H19 H 0.0392 0.6182 0.3490 0.054 Uiso 1 1 calc R . .
C15 C -0.0299(3) 0.1053(3) 0.27701(18) 0.0234(7) Uani 1 1 d . . .
C16 C -0.0696(3) 0.0043(3) 0.2241(2) 0.0325(8) Uani 1 1 d . . .
C17 C -0.0423(4) -0.0869(3) 0.2421(2) 0.0391(10) Uani 1 1 d . . .
H20 H -0.0672 -0.1561 0.2067 0.047 Uiso 1 1 calc R . .
C18 C 0.0201(3) -0.0788(3) 0.3102(2) 0.0381(10) Uani 1 1 d . . .
H21 H 0.0358 -0.1425 0.3216 0.046 Uiso 1 1 calc R . .
C19 C 0.0596(4) 0.0213(3) 0.3617(2) 0.0381(9) Uani 1 1 d . . .
H22 H 0.1027 0.0260 0.4085 0.046 Uiso 1 1 calc R . .
C20 C 0.0370(3) 0.1170(3) 0.3460(2) 0.0314(8) Uani 1 1 d . A .
C21 C -0.1442(4) -0.0099(3) 0.1496(2) 0.0434(10) Uani 1 1 d . . .
H23 H -0.1442 0.0651 0.1442 0.052 Uiso 1 1 calc R . .
C22 C -0.0916(5) -0.0660(4) 0.0890(3) 0.0637(14) Uani 1 1 d . . .
H24 H -0.0970 -0.1421 0.0906 0.096 Uiso 1 1 calc R . .
H25 H -0.0058 -0.0261 0.0946 0.096 Uiso 1 1 calc R . .
H26 H -0.1380 -0.0663 0.0424 0.096 Uiso 1 1 calc R . .
C23 C -0.2770(4) -0.0744(4) 0.1423(3) 0.0586(13) Uani 1 1 d . . .
H27 H -0.2795 -0.1486 0.1471 0.088 Uiso 1 1 calc R . .
H28 H -0.3243 -0.0798 0.0948 0.088 Uiso 1 1 calc R . .
H29 H -0.3122 -0.0362 0.1804 0.088 Uiso 1 1 calc R . .
C24 C 0.0813(3) 0.2273(4) 0.4021(2) 0.0448(9) Uani 1 1 d DU . .
H30 H 0.0938 0.2833 0.3739 0.054 Uiso 0.611(18) 1 calc PR A 1
H31 H 0.0671 0.2877 0.3806 0.054 Uiso 0.389(18) 1 calc PR A 2
C25 C -0.0132(7) 0.2545(9) 0.4465(5) 0.0495(18) Uani 0.611(18) 1 d PDU A 1
H32 H -0.0918 0.2408 0.4138 0.074 Uiso 0.611(18) 1 calc PR A 1
H33 H 0.0144 0.3321 0.4742 0.074 Uiso 0.611(18) 1 calc PR A 1
H34 H -0.0227 0.2078 0.4798 0.074 Uiso 0.611(18) 1 calc PR A 1
C26 C 0.2060(6) 0.2471(12) 0.4509(5) 0.0437(18) Uani 0.611(18) 1 d PDU A 1
H35 H 0.2657 0.2337 0.4209 0.065 Uiso 0.611(18) 1 calc PR A 1
H36 H 0.1991 0.1969 0.4820 0.065 Uiso 0.611(18) 1 calc PR A 1
H37 H 0.2329 0.3235 0.4811 0.065 Uiso 0.611(18) 1 calc PR A 1
N3 N 0.3883(2) 0.3420(2) 0.24616(16) 0.0244(6) Uani 1 1 d . . .
C27 C 0.4940(3) 0.4195(3) 0.2886(2) 0.0292(8) Uani 1 1 d . . .
H38 H 0.5745 0.4114 0.2906 0.035 Uiso 1 1 calc R . .
C28 C 0.4653(3) 0.5063(3) 0.32587(19) 0.0281(8) Uani 1 1 d . . .
H39 H 0.5223 0.5703 0.3578 0.034 Uiso 1 1 calc R . .
N4 N 0.3384(2) 0.4894(2) 0.31109(15) 0.0225(6) Uani 1 1 d . . .
C29 C 0.4049(3) 0.2514(3) 0.1928(2) 0.0290(8) Uani 1 1 d . . .
C30 C 0.4129(4) 0.1542(3) 0.2115(3) 0.0428(11) Uani 1 1 d . . .
C31 C 0.4338(4) 0.0705(3) 0.1593(3) 0.0576(14) Uani 1 1 d . . .
H40 H 0.4391 0.0039 0.1706 0.069 Uiso 1 1 calc R . .
C32 C 0.4468(4) 0.0820(3) 0.0919(3) 0.0561(13) Uani 1 1 d . . .
H41 H 0.4603 0.0236 0.0570 0.067 Uiso 1 1 calc R . .
C33 C 0.4400(4) 0.1790(4) 0.0750(2) 0.0443(10) Uani 1 1 d . . .
H42 H 0.4491 0.1862 0.0282 0.053 Uiso 1 1 calc R . .
C34 C 0.4202(3) 0.2667(3) 0.1248(2) 0.0320(8) Uani 1 1 d . . .
C35 C 0.4025(5) 0.1396(4) 0.2866(3) 0.0578(14) Uani 1 1 d . . .
H43 H 0.3785 0.2038 0.3145 0.069 Uiso 1 1 calc R . .
C36 C 0.5251(5) 0.1354(5) 0.3284(3) 0.0633(14) Uani 1 1 d . . .
H44 H 0.5485 0.0714 0.3025 0.095 Uiso 1 1 calc R . .
H45 H 0.5165 0.1293 0.3770 0.095 Uiso 1 1 calc R . .
H46 H 0.5883 0.2029 0.3322 0.095 Uiso 1 1 calc R . .
C37 C 0.3025(5) 0.0340(5) 0.2793(4) 0.083(2) Uani 1 1 d . . .
H47 H 0.3205 -0.0288 0.2479 0.124 Uiso 1 1 calc R . .
H48 H 0.2232 0.0415 0.2581 0.124 Uiso 1 1 calc R . .
H49 H 0.3000 0.0218 0.3272 0.124 Uiso 1 1 calc R . .
C38 C 0.4169(3) 0.3726(3) 0.1059(2) 0.0345(9) Uani 1 1 d . . .
H50 H 0.3819 0.4161 0.1431 0.041 Uiso 1 1 calc R . .
C39 C 0.3371(4) 0.3549(4) 0.0319(2) 0.0575(13) Uani 1 1 d . . .
H51 H 0.3759 0.3220 -0.0062 0.086 Uiso 1 1 calc R . .
H52 H 0.3275 0.4259 0.0260 0.086 Uiso 1 1 calc R . .
H53 H 0.2566 0.3054 0.0284 0.086 Uiso 1 1 calc R . .
C40 C 0.5455(4) 0.4409(4) 0.1088(3) 0.0626(14) Uani 1 1 d . . .
H54 H 0.5957 0.4554 0.1571 0.094 Uiso 1 1 calc R . .
H55 H 0.5417 0.5109 0.0986 0.094 Uiso 1 1 calc R . .
H56 H 0.5820 0.4002 0.0725 0.094 Uiso 1 1 calc R . .
C41 C 0.2976(3) 0.5875(3) 0.33552(18) 0.0237(7) Uani 1 1 d . . .
C42 C 0.2779(3) 0.6504(3) 0.28721(19) 0.0269(8) Uani 1 1 d . C .
C43 C 0.2512(3) 0.7501(3) 0.3128(2) 0.0308(8) Uani 1 1 d . . .
H57 H 0.2339 0.7918 0.2801 0.037 Uiso 1 1 calc R . .
C44 C 0.2497(3) 0.7891(3) 0.3852(2) 0.0314(8) Uani 1 1 d . . .
H58 H 0.2329 0.8579 0.4021 0.038 Uiso 1 1 calc R . .
C45 C 0.2727(3) 0.7283(3) 0.43281(19) 0.0284(8) Uani 1 1 d . . .
H59 H 0.2724 0.7563 0.4825 0.034 Uiso 1 1 calc R . .
C46 C 0.2964(3) 0.6261(3) 0.40923(18) 0.0247(7) Uani 1 1 d . D .
C47 C 0.2926(3) 0.6160(3) 0.20944(19) 0.0368(8) Uani 1 1 d DU . .
H60 H 0.3432 0.5624 0.2087 0.044 Uiso 0.50 1 calc PR B 1
H61 H 0.2901 0.5361 0.1978 0.044 Uiso 0.50 1 calc PR B 2
C48 C 0.1744(6) 0.5531(7) 0.1554(4) 0.0425(15) Uani 0.50 1 d PDU C 1
H62 H 0.1916 0.5336 0.1067 0.064 Uiso 0.50 1 calc PR C 1
H63 H 0.1175 0.5992 0.1564 0.064 Uiso 0.50 1 calc PR C 1
H64 H 0.1377 0.4857 0.1683 0.064 Uiso 0.50 1 calc PR C 1
C49 C 0.3690(9) 0.7127(6) 0.1860(5) 0.0473(17) Uani 0.50 1 d PDU C 1
H65 H 0.4444 0.7494 0.2224 0.071 Uiso 0.50 1 calc PR C 1
H66 H 0.3213 0.7656 0.1816 0.071 Uiso 0.50 1 calc PR C 1
H67 H 0.3893 0.6840 0.1392 0.071 Uiso 0.50 1 calc PR C 1
C50 C 0.3258(3) 0.5646(3) 0.46389(18) 0.0333(8) Uani 1 1 d DU . .
H68 H 0.3364 0.4924 0.4376 0.040 Uiso 0.34(7) 1 calc PR D 1
H69 H 0.3222 0.4878 0.4369 0.040 Uiso 0.66(7) 1 calc PR D 2
C51 C 0.218(2) 0.542(2) 0.5030(18) 0.036(2) Uani 0.34(7) 1 d PDU D 1
H70 H 0.1423 0.5033 0.4670 0.054 Uiso 0.34(7) 1 calc PR D 1
H71 H 0.2097 0.6119 0.5314 0.054 Uiso 0.34(7) 1 calc PR D 1
H72 H 0.2335 0.4960 0.5352 0.054 Uiso 0.34(7) 1 calc PR D 1
C52 C 0.444(2) 0.628(2) 0.5209(15) 0.036(2) Uani 0.34(7) 1 d PDU D 1
H73 H 0.4592 0.5846 0.5548 0.054 Uiso 0.34(7) 1 calc PR D 1
H74 H 0.4347 0.6989 0.5475 0.054 Uiso 0.34(7) 1 calc PR D 1
H75 H 0.5131 0.6413 0.4966 0.054 Uiso 0.34(7) 1 calc PR D 1
O1 O 0.2738(5) 0.0158(4) 0.5261(3) 0.1033(13) Uani 1 1 d U . .
C53 C 0.3943(5) 0.0814(5) 0.5414(3) 0.0742(13) Uani 1 1 d U . .
H76 H 0.4131 0.1096 0.4998 0.089 Uiso 1 1 calc R . .
H77 H 0.4527 0.0391 0.5530 0.089 Uiso 1 1 calc R . .
C54 C 0.4010(6) 0.1729(5) 0.6047(3) 0.0764(13) Uani 1 1 d U . .
H78 H 0.3651 0.2292 0.5902 0.092 Uiso 1 1 calc R . .
H79 H 0.4865 0.2083 0.6312 0.092 Uiso 1 1 calc R . .
C55 C 0.3277(6) 0.1164(5) 0.6490(3) 0.0774(13) Uani 1 1 d U . .
H80 H 0.3772 0.0844 0.6800 0.093 Uiso 1 1 calc R . .
H81 H 0.2907 0.1668 0.6797 0.093 Uiso 1 1 calc R . .
C56 C 0.2364(7) 0.0322(6) 0.5936(4) 0.1026(16) Uani 1 1 d U . .
H82 H 0.2214 -0.0377 0.6078 0.123 Uiso 1 1 calc R . .
H83 H 0.1588 0.0537 0.5886 0.123 Uiso 1 1 calc R . .
C57 C 0.1830(6) 0.6278(7) 0.1573(4) 0.0397(14) Uani 0.50 1 d PDU C 2
H84 H 0.1062 0.5854 0.1654 0.060 Uiso 0.50 1 calc PR C 2
H85 H 0.1900 0.5999 0.1071 0.060 Uiso 0.50 1 calc PR C 2
H86 H 0.1837 0.7057 0.1667 0.060 Uiso 0.50 1 calc PR C 2
C58 C 0.4143(6) 0.6782(7) 0.1964(5) 0.0453(16) Uani 0.50 1 d PDU C 2
H87 H 0.4183 0.6522 0.1454 0.068 Uiso 0.50 1 calc PR C 2
H88 H 0.4819 0.6649 0.2270 0.068 Uiso 0.50 1 calc PR C 2
H89 H 0.4207 0.7573 0.2085 0.068 Uiso 0.50 1 calc PR C 2
C59 C 0.0056(12) 0.2158(14) 0.4620(6) 0.053(2) Uani 0.389(18) 1 d PDU A 2
H90 H 0.0304 0.2850 0.5006 0.079 Uiso 0.389(18) 1 calc PR A 2
H91 H 0.0204 0.1559 0.4820 0.079 Uiso 0.389(18) 1 calc PR A 2
H92 H -0.0816 0.1994 0.4410 0.079 Uiso 0.389(18) 1 calc PR A 2
C60 C 0.2175(7) 0.249(2) 0.4354(10) 0.044(2) Uani 0.389(18) 1 d PDU A 2
H93 H 0.2458 0.3216 0.4712 0.067 Uiso 0.389(18) 1 calc PR A 2
H94 H 0.2650 0.2490 0.3972 0.067 Uiso 0.389(18) 1 calc PR A 2
H95 H 0.2285 0.1920 0.4590 0.067 Uiso 0.389(18) 1 calc PR A 2
C61 C 0.2368(14) 0.5575(14) 0.5161(9) 0.0364(15) Uani 0.66(7) 1 d PDU D 2
H96 H 0.2605 0.5160 0.5497 0.055 Uiso 0.66(7) 1 calc PR D 2
H97 H 0.1536 0.5199 0.4884 0.055 Uiso 0.66(7) 1 calc PR D 2
H98 H 0.2396 0.6320 0.5436 0.055 Uiso 0.66(7) 1 calc PR D 2
C62 C 0.4576(9) 0.6204(12) 0.5078(10) 0.0349(17) Uani 0.66(7) 1 d PDU D 2
H99 H 0.4772 0.5803 0.5431 0.052 Uiso 0.66(7) 1 calc PR D 2
H100 H 0.4640 0.6968 0.5332 0.052 Uiso 0.66(7) 1 calc PR D 2
H101 H 0.5150 0.6195 0.4749 0.052 Uiso 0.66(7) 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B3 B1 B2 141.5(3) . . ?
B3 B1 Cl1 112.2(3) . . ?
B2 B1 Cl1 105.5(2) . . ?
N1 B2 N2 103.0(3) . . ?
N1 B2 B1 132.5(3) . . ?
N2 B2 B1 123.6(3) . . ?
N4 B3 N3 102.5(3) . . ?
N4 B3 B1 134.1(3) . . ?
N3 B3 B1 123.4(3) . . ?
C1 N1 C3 118.5(3) . . ?
C1 N1 B2 108.9(3) . . ?
C3 N1 B2 132.5(3) . . ?
C2 C1 N1 109.6(3) . . ?
C2 C1 H1 125.2 . . ?
N1 C1 H1 125.2 . . ?
C1 C2 N2 109.3(3) . . ?
C1 C2 H2 125.4 . . ?
N2 C2 H2 125.4 . . ?
C2 N2 C15 117.0(3) . . ?
C2 N2 B2 109.2(3) . . ?
C15 N2 B2 132.5(3) . . ?
C4 C3 C8 121.6(3) . . ?
C4 C3 N1 119.6(3) . . ?
C8 C3 N1 118.7(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C9 120.2(3) . . ?
C3 C4 C9 121.7(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H3 119.2 . . ?
C4 C5 H3 119.2 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H4 120.0 . . ?
C7 C6 H4 120.0 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H5 119.3 . . ?
C8 C7 H5 119.3 . . ?
C7 C8 C3 117.5(3) . . ?
C7 C8 C12 121.3(3) . . ?
C3 C8 C12 121.1(3) . . ?
C4 C9 C10 110.4(3) . . ?
C4 C9 C11 112.4(3) . . ?
C10 C9 C11 111.1(4) . . ?
C4 C9 H6 107.6 . . ?
C10 C9 H6 107.6 . . ?
C11 C9 H6 107.6 . . ?
C9 C10 H7 109.5 . . ?
C9 C10 H8 109.5 . . ?
H7 C10 H8 109.5 . . ?
C9 C10 H9 109.5 . . ?
H7 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C9 C11 H10 109.5 . . ?
C9 C11 H11 109.5 . . ?
H10 C11 H11 109.5 . . ?
C9 C11 H12 109.5 . . ?
H10 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
C8 C12 C13 113.6(3) . . ?
C8 C12 C14 111.1(3) . . ?
C13 C12 C14 109.6(3) . . ?
C8 C12 H13 107.4 . . ?
C13 C12 H13 107.4 . . ?
C14 C12 H13 107.4 . . ?
C12 C13 H14 109.5 . . ?
C12 C13 H15 109.5 . . ?
H14 C13 H15 109.5 . . ?
C12 C13 H16 109.5 . . ?
H14 C13 H16 109.5 . . ?
H15 C13 H16 109.5 . . ?
C12 C14 H17 109.5 . . ?
C12 C14 H18 109.5 . . ?
H17 C14 H18 109.5 . . ?
C12 C14 H19 109.5 . . ?
H17 C14 H19 109.5 . . ?
H18 C14 H19 109.5 . . ?
C16 C15 C20 122.2(3) . . ?
C16 C15 N2 118.2(3) . . ?
C20 C15 N2 119.3(3) . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 C21 119.5(3) . . ?
C15 C16 C21 122.6(3) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H20 119.3 . . ?
C16 C17 H20 119.3 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H21 119.8 . . ?
C17 C18 H21 119.8 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H22 119.6 . . ?
C20 C19 H22 119.6 . . ?
C15 C20 C19 117.5(3) . . ?
C15 C20 C24 121.5(3) . . ?
C19 C20 C24 121.0(3) . . ?
C22 C21 C16 112.8(4) . . ?
C22 C21 C23 109.5(4) . . ?
C16 C21 C23 110.8(4) . . ?
C22 C21 H23 107.9 . . ?
C16 C21 H23 107.9 . . ?
C23 C21 H23 107.9 . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C20 C24 C25 113.9(4) . . ?
C20 C24 C26 114.7(6) . . ?
C25 C24 C26 111.4(5) . . ?
C20 C24 C60 110.0(9) . . ?
C25 C24 C60 123.4(8) . . ?
C20 C24 C59 105.2(6) . . ?
C26 C24 C59 95.7(7) . . ?
C60 C24 C59 108.8(9) . . ?
C20 C24 H30 105.3 . . ?
C25 C24 H30 105.3 . . ?
C26 C24 H30 105.3 . . ?
C60 C24 H30 95.6 . . ?
C59 C24 H30 130.9 . . ?
C20 C24 H31 110.9 . . ?
C25 C24 H31 84.9 . . ?
C26 C24 H31 117.7 . . ?
C60 C24 H31 110.9 . . ?
C59 C24 H31 110.9 . . ?
C24 C25 H32 109.5 . . ?
C24 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C24 C25 H34 109.5 . . ?
H32 C25 H34 109.5 . . ?
H33 C25 H34 109.5 . . ?
C24 C26 H35 109.5 . . ?
C24 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
C24 C26 H37 109.5 . . ?
H35 C26 H37 109.5 . . ?
H36 C26 H37 109.5 . . ?
C27 N3 C29 116.7(3) . . ?
C27 N3 B3 109.0(3) . . ?
C29 N3 B3 133.5(3) . . ?
C28 C27 N3 109.8(3) . . ?
C28 C27 H38 125.1 . . ?
N3 C27 H38 125.1 . . ?
C27 C28 N4 109.8(3) . . ?
C27 C28 H39 125.1 . . ?
N4 C28 H39 125.1 . . ?
C28 N4 B3 108.9(3) . . ?
C28 N4 C41 114.8(3) . . ?
B3 N4 C41 134.2(3) . . ?
C30 C29 C34 122.1(3) . . ?
C30 C29 N3 119.6(3) . . ?
C34 C29 N3 118.2(3) . . ?
C31 C30 C29 117.8(4) . . ?
C31 C30 C35 120.0(4) . . ?
C29 C30 C35 122.2(3) . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 H40 119.2 . . ?
C30 C31 H40 119.2 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H41 120.2 . . ?
C33 C32 H41 120.2 . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H42 119.1 . . ?
C34 C33 H42 119.1 . . ?
C33 C34 C29 117.0(4) . . ?
C33 C34 C38 120.8(4) . . ?
C29 C34 C38 122.1(3) . . ?
C30 C35 C37 109.6(5) . . ?
C30 C35 C36 111.4(3) . . ?
C37 C35 C36 110.3(4) . . ?
C30 C35 H43 108.5 . . ?
C37 C35 H43 108.5 . . ?
C36 C35 H43 108.5 . . ?
C35 C36 H44 109.5 . . ?
C35 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
C35 C36 H46 109.5 . . ?
H44 C36 H46 109.5 . . ?
H45 C36 H46 109.5 . . ?
C35 C37 H47 109.5 . . ?
C35 C37 H48 109.5 . . ?
H47 C37 H48 109.5 . . ?
C35 C37 H49 109.5 . . ?
H47 C37 H49 109.5 . . ?
H48 C37 H49 109.5 . . ?
C34 C38 C40 110.8(3) . . ?
C34 C38 C39 113.2(3) . . ?
C40 C38 C39 109.4(4) . . ?
C34 C38 H50 107.7 . . ?
C40 C38 H50 107.7 . . ?
C39 C38 H50 107.7 . . ?
C38 C39 H51 109.5 . . ?
C38 C39 H52 109.5 . . ?
H51 C39 H52 109.5 . . ?
C38 C39 H53 109.5 . . ?
H51 C39 H53 109.5 . . ?
H52 C39 H53 109.5 . . ?
C38 C40 H54 109.5 . . ?
C38 C40 H55 109.5 . . ?
H54 C40 H55 109.5 . . ?
C38 C40 H56 109.5 . . ?
H54 C40 H56 109.5 . . ?
H55 C40 H56 109.5 . . ?
C42 C41 C46 121.0(3) . . ?
C42 C41 N4 118.9(3) . . ?
C46 C41 N4 119.4(3) . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 C47 119.4(3) . . ?
C41 C42 C47 121.6(3) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H57 119.6 . . ?
C42 C43 H57 119.6 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H58 120.0 . . ?
C43 C44 H58 120.0 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H59 119.4 . . ?
C46 C45 H59 119.4 . . ?
C45 C46 C41 118.1(3) . . ?
C45 C46 C50 119.2(3) . . ?
C41 C46 C50 122.6(3) . . ?
C42 C47 C48 114.5(4) . . ?
C42 C47 C58 113.5(4) . . ?
C48 C47 C58 129.4(5) . . ?
C42 C47 C49 112.4(4) . . ?
C48 C47 C49 113.1(5) . . ?
C42 C47 C57 110.1(4) . . ?
C58 C47 C57 110.8(5) . . ?
C49 C47 C57 84.7(5) . . ?
C42 C47 H60 105.3 . . ?
C48 C47 H60 105.3 . . ?
C58 C47 H60 76.5 . . ?
C49 C47 H60 105.3 . . ?
C57 C47 H60 136.0 . . ?
C42 C47 H61 107.4 . . ?
C48 C47 H61 72.5 . . ?
C58 C47 H61 107.4 . . ?
C49 C47 H61 131.1 . . ?
C57 C47 H61 107.4 . . ?
C47 C48 H62 109.5 . . ?
C47 C48 H63 109.5 . . ?
H62 C48 H63 109.5 . . ?
C47 C48 H64 109.5 . . ?
H62 C48 H64 109.5 . . ?
H63 C48 H64 109.5 . . ?
C47 C49 H65 109.5 . . ?
C47 C49 H66 109.5 . . ?
H65 C49 H66 109.5 . . ?
C47 C49 H67 109.5 . . ?
H65 C49 H67 109.5 . . ?
H66 C49 H67 109.5 . . ?
C46 C50 C61 113.7(6) . . ?
C46 C50 C62 109.2(6) . . ?
C61 C50 C62 109.4(5) . . ?
C46 C50 C52 112.8(11) . . ?
C61 C50 C52 97.8(10) . . ?
C46 C50 C51 109.4(11) . . ?
C62 C50 C51 120.5(10) . . ?
C52 C50 C51 109.1(10) . . ?
C46 C50 H68 108.5 . . ?
C61 C50 H68 115.2 . . ?
C62 C50 H68 99.8 . . ?
C52 C50 H68 108.5 . . ?
C51 C50 H68 108.5 . . ?
C46 C50 H69 108.1 . . ?
C61 C50 H69 108.1 . . ?
C62 C50 H69 108.1 . . ?
C52 C50 H69 116.2 . . ?
C51 C50 H69 100.6 . . ?
C50 C51 H70 109.5 . . ?
C50 C51 H71 109.5 . . ?
H70 C51 H71 109.5 . . ?
C50 C51 H72 109.5 . . ?
H70 C51 H72 109.5 . . ?
H71 C51 H72 109.5 . . ?
C50 C52 H73 109.5 . . ?
C50 C52 H74 109.5 . . ?
H73 C52 H74 109.5 . . ?
C50 C52 H75 109.5 . . ?
H73 C52 H75 109.5 . . ?
H74 C52 H75 109.5 . . ?
C53 O1 C56 105.0(5) . . ?
O1 C53 C54 104.7(5) . . ?
O1 C53 H76 110.8 . . ?
C54 C53 H76 110.8 . . ?
O1 C53 H77 110.8 . . ?
C54 C53 H77 110.8 . . ?
H76 C53 H77 108.9 . . ?
C53 C54 C55 102.5(5) . . ?
C53 C54 H78 111.3 . . ?
C55 C54 H78 111.3 . . ?
C53 C54 H79 111.3 . . ?
C55 C54 H79 111.3 . . ?
H78 C54 H79 109.2 . . ?
C56 C55 C54 101.0(5) . . ?
C56 C55 H80 111.6 . . ?
C54 C55 H80 111.6 . . ?
C56 C55 H81 111.6 . . ?
C54 C55 H81 111.6 . . ?
H80 C55 H81 109.4 . . ?
O1 C56 C55 111.2(6) . . ?
O1 C56 H82 109.4 . . ?
C55 C56 H82 109.4 . . ?
O1 C56 H83 109.4 . . ?
C55 C56 H83 109.4 . . ?
H82 C56 H83 108.0 . . ?
C47 C57 H84 109.5 . . ?
C47 C57 H85 109.5 . . ?
H84 C57 H85 109.5 . . ?
C47 C57 H86 109.5 . . ?
H84 C57 H86 109.5 . . ?
H85 C57 H86 109.5 . . ?
C47 C58 H87 109.5 . . ?
C47 C58 H88 109.5 . . ?
H87 C58 H88 109.5 . . ?
C47 C58 H89 109.5 . . ?
H87 C58 H89 109.5 . . ?
H88 C58 H89 109.5 . . ?
C24 C59 H90 109.5 . . ?
C24 C59 H91 109.5 . . ?
H90 C59 H91 109.5 . . ?
C24 C59 H92 109.5 . . ?
H90 C59 H92 109.5 . . ?
H91 C59 H92 109.5 . . ?
C24 C60 H93 109.5 . . ?
C24 C60 H94 109.5 . . ?
H93 C60 H94 109.5 . . ?
C24 C60 H95 109.5 . . ?
H93 C60 H95 109.5 . . ?
H94 C60 H95 109.5 . . ?
C50 C61 H96 109.5 . . ?
C50 C61 H97 109.5 . . ?
H96 C61 H97 109.5 . . ?
C50 C61 H98 109.5 . . ?
H96 C61 H98 109.5 . . ?
H97 C61 H98 109.5 . . ?
C50 C62 H99 109.5 . . ?
C50 C62 H100 109.5 . . ?
H99 C62 H100 109.5 . . ?
C50 C62 H101 109.5 . . ?
H99 C62 H101 109.5 . . ?
H100 C62 H101 109.5 . . ?
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
B1 B3 1.707(6) . ?
B1 B2 1.729(6) . ?
B1 Cl1 1.797(4) . ?
B2 N1 1.446(5) . ?
B2 N2 1.447(5) . ?
B3 N4 1.452(5) . ?
B3 N3 1.462(5) . ?
N1 C1 1.397(4) . ?
N1 C3 1.428(4) . ?
C1 C2 1.333(5) . ?
C1 H1 0.9500 . ?
C2 N2 1.396(4) . ?
C2 H2 0.9500 . ?
N2 C15 1.434(4) . ?
C3 C4 1.406(5) . ?
C3 C8 1.414(5) . ?
C4 C5 1.386(5) . ?
C4 C9 1.517(5) . ?
C5 C6 1.375(5) . ?
C5 H3 0.9500 . ?
C6 C7 1.386(5) . ?
C6 H4 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H5 0.9500 . ?
C8 C12 1.515(5) . ?
C9 C10 1.523(5) . ?
C9 C11 1.533(5) . ?
C9 H6 1.0000 . ?
C10 H7 0.9800 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C11 H10 0.9800 . ?
C11 H11 0.9800 . ?
C11 H12 0.9800 . ?
C12 C13 1.532(5) . ?
C12 C14 1.536(5) . ?
C12 H13 1.0000 . ?
C13 H14 0.9800 . ?
C13 H15 0.9800 . ?
C13 H16 0.9800 . ?
C14 H17 0.9800 . ?
C14 H18 0.9800 . ?
C14 H19 0.9800 . ?
C15 C16 1.398(5) . ?
C15 C20 1.401(5) . ?
C16 C17 1.392(5) . ?
C16 C21 1.518(6) . ?
C17 C18 1.379(6) . ?
C17 H20 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H21 0.9500 . ?
C19 C20 1.412(5) . ?
C19 H22 0.9500 . ?
C20 C24 1.512(5) . ?
C21 C22 1.512(6) . ?
C21 C23 1.532(6) . ?
C21 H23 1.0000 . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C23 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C24 C25 1.529(5) . ?
C24 C26 1.532(5) . ?
C24 C60 1.539(5) . ?
C24 C59 1.558(5) . ?
C24 H30 1.0000 . ?
C24 H31 1.0000 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C25 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?
C26 H37 0.9800 . ?
N3 C27 1.393(4) . ?
N3 C29 1.444(4) . ?
C27 C28 1.325(5) . ?
C27 H38 0.9500 . ?
C28 N4 1.400(4) . ?
C28 H39 0.9500 . ?
N4 C41 1.454(4) . ?
C29 C30 1.405(5) . ?
C29 C34 1.405(5) . ?
C30 C31 1.394(6) . ?
C30 C35 1.529(6) . ?
C31 C32 1.373(7) . ?
C31 H40 0.9500 . ?
C32 C33 1.384(7) . ?
C32 H41 0.9500 . ?
C33 C34 1.399(5) . ?
C33 H42 0.9500 . ?
C34 C38 1.504(5) . ?
C35 C37 1.535(7) . ?
C35 C36 1.540(7) . ?
C35 H43 1.0000 . ?
C36 H44 0.9800 . ?
C36 H45 0.9800 . ?
C36 H46 0.9800 . ?
C37 H47 0.9800 . ?
C37 H48 0.9800 . ?
C37 H49 0.9800 . ?
C38 C40 1.524(6) . ?
C38 C39 1.527(5) . ?
C38 H50 1.0000 . ?
C39 H51 0.9800 . ?
C39 H52 0.9800 . ?
C39 H53 0.9800 . ?
C40 H54 0.9800 . ?
C40 H55 0.9800 . ?
C40 H56 0.9800 . ?
C41 C42 1.401(5) . ?
C41 C46 1.405(5) . ?
C42 C43 1.391(5) . ?
C42 C47 1.516(5) . ?
C43 C44 1.383(5) . ?
C43 H57 0.9500 . ?
C44 C45 1.377(5) . ?
C44 H58 0.9500 . ?
C45 C46 1.400(5) . ?
C45 H59 0.9500 . ?
C46 C50 1.509(5) . ?
C47 C48 1.518(5) . ?
C47 C58 1.531(5) . ?
C47 C49 1.553(5) . ?
C47 C57 1.558(5) . ?
C47 H60 1.0000 . ?
C47 H61 1.0000 . ?
C48 H62 0.9800 . ?
C48 H63 0.9800 . ?
C48 H64 0.9800 . ?
C49 H65 0.9800 . ?
C49 H66 0.9800 . ?
C49 H67 0.9800 . ?
C50 C61 1.540(4) . ?
C50 C62 1.545(4) . ?
C50 C52 1.546(5) . ?
C50 C51 1.548(5) . ?
C50 H68 1.0000 . ?
C50 H69 1.0000 . ?
C51 H70 0.9800 . ?
C51 H71 0.9800 . ?
C51 H72 0.9800 . ?
C52 H73 0.9800 . ?
C52 H74 0.9800 . ?
C52 H75 0.9800 . ?
O1 C53 1.399(7) . ?
O1 C56 1.419(8) . ?
C53 C54 1.478(8) . ?
C53 H76 0.9900 . ?
C53 H77 0.9900 . ?
C54 C55 1.480(8) . ?
C54 H78 0.9900 . ?
C54 H79 0.9900 . ?
C55 C56 1.437(9) . ?
C55 H80 0.9900 . ?
C55 H81 0.9900 . ?
C56 H82 0.9900 . ?
C56 H83 0.9900 . ?
C57 H84 0.9800 . ?
C57 H85 0.9800 . ?
C57 H86 0.9800 . ?
C58 H87 0.9800 . ?
C58 H88 0.9800 . ?
C58 H89 0.9800 . ?
C59 H90 0.9800 . ?
C59 H91 0.9800 . ?
C59 H92 0.9800 . ?
C60 H93 0.9800 . ?
C60 H94 0.9800 . ?
C60 H95 0.9800 . ?
C61 H96 0.9800 . ?
C61 H97 0.9800 . ?
C61 H98 0.9800 . ?
C62 H99 0.9800 . ?
C62 H100 0.9800 . ?
C62 H101 0.9800 . ?
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
B3 B1 B2 N1 98.0(6) . . . . ?
Cl1 B1 B2 N1 -93.6(4) . . . . ?
B3 B1 B2 N2 -95.0(5) . . . . ?
Cl1 B1 B2 N2 73.4(4) . . . . ?
B2 B1 B3 N4 -31.8(7) . . . . ?
Cl1 B1 B3 N4 160.2(3) . . . . ?
B2 B1 B3 N3 146.7(4) . . . . ?
Cl1 B1 B3 N3 -21.3(4) . . . . ?
N2 B2 N1 C1 -0.4(3) . . . . ?
B1 B2 N1 C1 168.5(3) . . . . ?
N2 B2 N1 C3 -176.3(3) . . . . ?
B1 B2 N1 C3 -7.5(6) . . . . ?
C3 N1 C1 C2 177.4(3) . . . . ?
B2 N1 C1 C2 0.8(4) . . . . ?
N1 C1 C2 N2 -0.9(4) . . . . ?
C1 C2 N2 C15 -168.3(3) . . . . ?
C1 C2 N2 B2 0.6(4) . . . . ?
N1 B2 N2 C2 -0.1(3) . . . . ?
B1 B2 N2 C2 -170.3(3) . . . . ?
N1 B2 N2 C15 166.4(3) . . . . ?
B1 B2 N2 C15 -3.7(6) . . . . ?
C1 N1 C3 C4 -100.8(4) . . . . ?
B2 N1 C3 C4 74.8(5) . . . . ?
C1 N1 C3 C8 74.8(4) . . . . ?
B2 N1 C3 C8 -109.6(4) . . . . ?
C8 C3 C4 C5 3.5(5) . . . . ?
N1 C3 C4 C5 179.0(3) . . . . ?
C8 C3 C4 C9 -172.4(3) . . . . ?
N1 C3 C4 C9 3.0(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C9 C4 C5 C6 175.3(3) . . . . ?
C4 C5 C6 C7 -1.9(5) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C6 C7 C8 C3 1.0(5) . . . . ?
C6 C7 C8 C12 -177.1(3) . . . . ?
C4 C3 C8 C7 -3.7(5) . . . . ?
N1 C3 C8 C7 -179.1(3) . . . . ?
C4 C3 C8 C12 174.4(3) . . . . ?
N1 C3 C8 C12 -1.1(4) . . . . ?
C5 C4 C9 C10 -77.7(4) . . . . ?
C3 C4 C9 C10 98.2(4) . . . . ?
C5 C4 C9 C11 47.0(5) . . . . ?
C3 C4 C9 C11 -137.1(4) . . . . ?
C7 C8 C12 C13 17.0(4) . . . . ?
C3 C8 C12 C13 -160.9(3) . . . . ?
C7 C8 C12 C14 -107.1(4) . . . . ?
C3 C8 C12 C14 74.9(4) . . . . ?
C2 N2 C15 C16 68.7(4) . . . . ?
B2 N2 C15 C16 -97.0(4) . . . . ?
C2 N2 C15 C20 -105.7(4) . . . . ?
B2 N2 C15 C20 88.6(5) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
N2 C15 C16 C17 -173.2(3) . . . . ?
C20 C15 C16 C21 178.8(4) . . . . ?
N2 C15 C16 C21 4.6(5) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C21 C16 C17 C18 -176.9(4) . . . . ?
C16 C17 C18 C19 -1.6(6) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C16 C15 C20 C19 -2.3(5) . . . . ?
N2 C15 C20 C19 171.8(3) . . . . ?
C16 C15 C20 C24 178.8(3) . . . . ?
N2 C15 C20 C24 -7.1(5) . . . . ?
C18 C19 C20 C15 1.7(6) . . . . ?
C18 C19 C20 C24 -179.4(3) . . . . ?
C17 C16 C21 C22 -53.0(5) . . . . ?
C15 C16 C21 C22 129.1(4) . . . . ?
C17 C16 C21 C23 70.1(5) . . . . ?
C15 C16 C21 C23 -107.7(4) . . . . ?
C15 C20 C24 C25 85.5(7) . . . . ?
C19 C20 C24 C25 -93.4(7) . . . . ?
C15 C20 C24 C26 -144.5(6) . . . . ?
C19 C20 C24 C26 36.6(7) . . . . ?
C15 C20 C24 C60 -131.3(9) . . . . ?
C19 C20 C24 C60 49.9(10) . . . . ?
C15 C20 C24 C59 111.7(8) . . . . ?
C19 C20 C24 C59 -67.2(9) . . . . ?
N4 B3 N3 C27 0.8(4) . . . . ?
B1 B3 N3 C27 -178.0(3) . . . . ?
N4 B3 N3 C29 -167.8(3) . . . . ?
B1 B3 N3 C29 13.3(6) . . . . ?
C29 N3 C27 C28 169.4(3) . . . . ?
B3 N3 C27 C28 -1.4(4) . . . . ?
N3 C27 C28 N4 1.3(4) . . . . ?
C27 C28 N4 B3 -0.7(4) . . . . ?
C27 C28 N4 C41 -166.8(3) . . . . ?
N3 B3 N4 C28 -0.1(3) . . . . ?
B1 B3 N4 C28 178.6(4) . . . . ?
N3 B3 N4 C41 162.1(3) . . . . ?
B1 B3 N4 C41 -19.2(6) . . . . ?
C27 N3 C29 C30 90.4(4) . . . . ?
B3 N3 C29 C30 -101.6(5) . . . . ?
C27 N3 C29 C34 -85.7(4) . . . . ?
B3 N3 C29 C34 82.3(5) . . . . ?
C34 C29 C30 C31 -1.6(6) . . . . ?
N3 C29 C30 C31 -177.5(4) . . . . ?
C34 C29 C30 C35 177.0(4) . . . . ?
N3 C29 C30 C35 1.1(6) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C35 C30 C31 C32 -178.3(4) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C32 C33 C34 C29 -1.2(6) . . . . ?
C32 C33 C34 C38 178.2(4) . . . . ?
C30 C29 C34 C33 2.1(5) . . . . ?
N3 C29 C34 C33 178.0(3) . . . . ?
C30 C29 C34 C38 -177.3(3) . . . . ?
N3 C29 C34 C38 -1.4(5) . . . . ?
C31 C30 C35 C37 -55.4(5) . . . . ?
C29 C30 C35 C37 126.0(4) . . . . ?
C31 C30 C35 C36 66.8(6) . . . . ?
C29 C30 C35 C36 -111.7(4) . . . . ?
C33 C34 C38 C40 -76.0(5) . . . . ?
C29 C34 C38 C40 103.3(4) . . . . ?
C33 C34 C38 C39 47.3(5) . . . . ?
C29 C34 C38 C39 -133.3(4) . . . . ?
C28 N4 C41 C42 93.2(4) . . . . ?
B3 N4 C41 C42 -68.2(5) . . . . ?
C28 N4 C41 C46 -77.4(4) . . . . ?
B3 N4 C41 C46 121.2(4) . . . . ?
C46 C41 C42 C43 -3.0(5) . . . . ?
N4 C41 C42 C43 -173.4(3) . . . . ?
C46 C41 C42 C47 173.1(3) . . . . ?
N4 C41 C42 C47 2.7(5) . . . . ?
C41 C42 C43 C44 2.9(5) . . . . ?
C47 C42 C43 C44 -173.2(3) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C44 C45 C46 C50 177.7(3) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
N4 C41 C46 C45 171.5(3) . . . . ?
C42 C41 C46 C50 -175.7(3) . . . . ?
N4 C41 C46 C50 -5.3(5) . . . . ?
C43 C42 C47 C48 -87.7(5) . . . . ?
C41 C42 C47 C48 96.3(5) . . . . ?
C43 C42 C47 C58 75.6(6) . . . . ?
C41 C42 C47 C58 -100.5(5) . . . . ?
C43 C42 C47 C49 43.2(6) . . . . ?
C41 C42 C47 C49 -132.9(5) . . . . ?
C43 C42 C47 C57 -49.3(5) . . . . ?
C41 C42 C47 C57 134.6(5) . . . . ?
C45 C46 C50 C61 47.9(9) . . . . ?
C41 C46 C50 C61 -135.3(9) . . . . ?
C45 C46 C50 C62 -74.6(9) . . . . ?
C41 C46 C50 C62 102.2(9) . . . . ?
C45 C46 C50 C52 -62.3(16) . . . . ?
C41 C46 C50 C52 114.5(16) . . . . ?
C45 C46 C50 C51 59.3(15) . . . . ?
C41 C46 C50 C51 -124.0(14) . . . . ?
C56 O1 C53 C54 -28.4(7) . . . . ?
O1 C53 C54 C55 39.8(6) . . . . ?
C53 C54 C55 C56 -34.1(7) . . . . ?
C53 O1 C56 C55 6.3(8) . . . . ?
C54 C55 C56 O1 18.1(8) . . . . ?
