#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302952.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_4302952
loop_
_publ_author_name
'Soji Shimizu'
'Atsushi Matsuda'
'Nagao Kobayashi'
_publ_section_title
;
Axial Ligand Exchange Reactions of meso-Aryl Subporphyrins-Axially
Fluoro-Substituted Subporphyrin and a μ-Oxo Dimer and Trimer of
Subporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7885
_journal_page_last               7890
_journal_paper_doi               10.1021/ic900880b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C66 H42 B2 N6 O, 2(C H Cl3)'
_chemical_formula_sum            'C68 H44 B2 Cl6 N6 O'
_chemical_formula_weight         1195.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(8)
_cell_angle_beta                 110.0886(10)
_cell_angle_gamma                90.0000(8)
_cell_formula_units_Z            4
_cell_length_a                   18.966(5)
_cell_length_b                   12.408(3)
_cell_length_c                   26.138(6)
_cell_measurement_reflns_used    16943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1195
_cell_volume                     5777(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1404
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12893
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0755
_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)+(0.0818P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                5272
_reflns_number_total             12893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900880b_si_002.cif
_cod_data_source_block           070622
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
O1 O 0.28868(15) 0.06293(19) 0.09625(10) 0.0264(6) Uani 1 1 d . . .
B1 B 0.2270(3) -0.0097(3) 0.08338(18) 0.0239(9) Uani 1 1 d . . .
B2 B 0.3387(3) 0.1061(3) 0.07242(18) 0.0241(9) Uani 1 1 d . . .
N1 N 0.17696(17) -0.0205(2) 0.02470(12) 0.0246(7) Uani 1 1 d . . .
N2 N 0.24795(18) -0.1245(2) 0.10150(13) 0.0255(7) Uani 1 1 d . . .
N3 N 0.17290(17) 0.0219(2) 0.11178(12) 0.0234(7) Uani 1 1 d . . .
N4 N 0.33419(17) 0.0664(2) 0.01654(12) 0.0237(7) Uani 1 1 d . . .
N5 N 0.33142(18) 0.2283(2) 0.06438(12) 0.0252(7) Uani 1 1 d . . .
N6 N 0.42085(17) 0.0921(2) 0.10672(12) 0.0241(7) Uani 1 1 d . . .
C1 C 0.2591(2) -0.2030(3) 0.06817(16) 0.0267(9) Uani 1 1 d . . .
C2 C 0.2825(2) -0.2969(3) 0.10191(17) 0.0319(10) Uani 1 1 d . . .
H1 H 0.2969 -0.3640 0.0910 0.038 Uiso 1 1 calc R . .
C3 C 0.2804(2) -0.2734(3) 0.15227(17) 0.0312(9) Uani 1 1 d . . .
H2 H 0.2940 -0.3208 0.1826 0.037 Uiso 1 1 calc R . .
C4 C 0.2541(2) -0.1644(3) 0.15162(16) 0.0270(9) Uani 1 1 d . . .
C5 C 0.2229(2) -0.1045(3) 0.18515(16) 0.0272(9) Uani 1 1 d . . .
C6 C 0.1772(2) -0.0139(3) 0.16194(14) 0.0233(8) Uani 1 1 d . . .
C7 C 0.1190(2) 0.0419(3) 0.17514(16) 0.0272(9) Uani 1 1 d . . .
H3 H 0.1093 0.0365 0.2084 0.033 Uiso 1 1 calc R . .
C8 C 0.0804(2) 0.1037(3) 0.13130(16) 0.0293(9) Uani 1 1 d . . .
H4 H 0.0389 0.1490 0.1286 0.035 Uiso 1 1 calc R . .
C9 C 0.1136(2) 0.0887(3) 0.08974(16) 0.0255(8) Uani 1 1 d . . .
C10 C 0.0881(2) 0.1110(3) 0.03268(16) 0.0265(9) Uani 1 1 d . . .
C11 C 0.1184(2) 0.0476(3) -0.00056(15) 0.0251(8) Uani 1 1 d . . .
C12 C 0.0946(2) 0.0191(3) -0.05725(16) 0.0318(9) Uani 1 1 d . . .
H5 H 0.0569 0.0552 -0.0858 0.038 Uiso 1 1 calc R . .
C13 C 0.1347(2) -0.0678(3) -0.06343(16) 0.0309(9) Uani 1 1 d . . .
H6 H 0.1296 -0.1030 -0.0968 0.037 Uiso 1 1 calc R . .
C14 C 0.1859(2) -0.0969(3) -0.01061(15) 0.0270(9) Uani 1 1 d . . .
C15 C 0.2325(2) -0.1884(3) 0.01136(16) 0.0267(9) Uani 1 1 d . . .
C16 C 0.2322(2) -0.1390(3) 0.24154(16) 0.0278(9) Uani 1 1 d . . .
C17 C 0.2125(2) -0.2424(3) 0.25296(18) 0.0363(10) Uani 1 1 d . . .
H7 H 0.1897 -0.2915 0.2241 0.044 Uiso 1 1 calc R . .
C18 C 0.2264(3) -0.2735(4) 0.30687(19) 0.0439(12) Uani 1 1 d . . .
H8 H 0.2125 -0.3436 0.3145 0.053 Uiso 1 1 calc R . .
C19 C 0.2597(3) -0.2040(4) 0.34867(18) 0.0428(12) Uani 1 1 d . . .
H9 H 0.2707 -0.2270 0.3853 0.051 Uiso 1 1 calc R . .
C20 C 0.2774(3) -0.1013(4) 0.33819(18) 0.0446(12) Uani 1 1 d . . .
H10 H 0.2993 -0.0529 0.3675 0.053 Uiso 1 1 calc R . .
C21 C 0.2634(2) -0.0674(3) 0.28464(17) 0.0367(10) Uani 1 1 d . . .
H11 H 0.2751 0.0043 0.2776 0.044 Uiso 1 1 calc R . .
C22 C 0.0289(2) 0.1931(3) 0.00974(16) 0.0277(9) Uani 1 1 d . . .
C23 C 0.0335(2) 0.2904(3) 0.03803(17) 0.0323(9) Uani 1 1 d . . .
H12 H 0.0736 0.3012 0.0715 0.039 Uiso 1 1 calc R . .
C24 C -0.0192(2) 0.3711(3) 0.01812(19) 0.0385(11) Uani 1 1 d . . .
H13 H -0.0158 0.4361 0.0380 0.046 Uiso 1 1 calc R . .
C25 C -0.0775(3) 0.3562(4) -0.0317(2) 0.0453(12) Uani 1 1 d . . .
H14 H -0.1135 0.4115 -0.0460 0.054 Uiso 1 1 calc R . .
C26 C -0.0825(2) 0.2612(3) -0.05978(19) 0.0393(11) Uani 1 1 d . . .
H15 H -0.1217 0.2515 -0.0937 0.047 Uiso 1 1 calc R . .
C27 C -0.0312(2) 0.1804(3) -0.03915(17) 0.0332(10) Uani 1 1 d . . .
H16 H -0.0366 0.1143 -0.0585 0.040 Uiso 1 1 calc R . .
C28 C 0.2451(2) -0.2733(3) -0.02453(17) 0.0307(9) Uani 1 1 d . . .
C29 C 0.3177(2) -0.3081(3) -0.01641(18) 0.0338(10) Uani 1 1 d . . .
H17 H 0.3585 -0.2780 0.0123 0.041 Uiso 1 1 calc R . .
C30 C 0.3316(3) -0.3869(3) -0.0500(2) 0.0427(11) Uani 1 1 d . . .
H18 H 0.3817 -0.4083 -0.0446 0.051 Uiso 1 1 calc R . .
C31 C 0.2724(3) -0.4340(4) -0.09133(19) 0.0464(12) Uani 1 1 d . . .
H19 H 0.2815 -0.4878 -0.1142 0.056 Uiso 1 1 calc R . .
C32 C 0.2002(3) -0.4010(3) -0.09829(18) 0.0452(12) Uani 1 1 d . . .
H20 H 0.1591 -0.4340 -0.1257 0.054 Uiso 1 1 calc R . .
C33 C 0.1861(3) -0.3199(3) -0.06595(18) 0.0387(11) Uani 1 1 d . . .
H21 H 0.1361 -0.2967 -0.0723 0.046 Uiso 1 1 calc R . .
C34 C 0.3740(2) -0.0202(3) 0.00787(16) 0.0257(8) Uani 1 1 d . . .
C35 C 0.3441(2) -0.0392(3) -0.05045(16) 0.0309(9) Uani 1 1 d . . .
H22 H 0.3583 -0.0961 -0.0692 0.037 Uiso 1 1 calc R . .
C36 C 0.2918(2) 0.0391(3) -0.07391(17) 0.0319(9) Uani 1 1 d . . .
H23 H 0.2635 0.0455 -0.1116 0.038 Uiso 1 1 calc R . .
C37 C 0.2872(2) 0.1098(3) -0.03140(15) 0.0253(8) Uani 1 1 d . . .
C38 C 0.2559(2) 0.2135(3) -0.03067(16) 0.0300(9) Uani 1 1 d . . .
C39 C 0.2837(2) 0.2752(3) 0.01781(16) 0.0279(9) Uani 1 1 d . . .
C40 C 0.2884(2) 0.3893(3) 0.02845(17) 0.0329(10) Uani 1 1 d . . .
H24 H 0.2600 0.4436 0.0046 0.040 Uiso 1 1 calc R . .
C41 C 0.3408(2) 0.4060(3) 0.07885(17) 0.0334(10) Uani 1 1 d . . .
H25 H 0.3549 0.4739 0.0962 0.040 Uiso 1 1 calc R . .
C42 C 0.3710(2) 0.3031(3) 0.10114(15) 0.0266(9) Uani 1 1 d . . .
C43 C 0.4352(2) 0.2710(3) 0.14504(15) 0.0272(9) Uani 1 1 d . . .
C44 C 0.4627(2) 0.1644(3) 0.14432(15) 0.0286(9) Uani 1 1 d . . .
C45 C 0.5355(2) 0.1172(3) 0.16701(16) 0.0312(9) Uani 1 1 d . . .
H26 H 0.5762 0.1463 0.1961 0.037 Uiso 1 1 calc R . .
C46 C 0.5369(2) 0.0235(3) 0.14010(16) 0.0323(9) Uani 1 1 d . . .
H27 H 0.5788 -0.0233 0.1469 0.039 Uiso 1 1 calc R . .
C47 C 0.4638(2) 0.0082(3) 0.09962(15) 0.0273(9) Uani 1 1 d . . .
C48 C 0.4373(2) -0.0561(3) 0.05146(16) 0.0279(9) Uani 1 1 d . . .
C49 C 0.2018(2) 0.2645(3) -0.08031(17) 0.0334(10) Uani 1 1 d . . .
C50 C 0.2179(3) 0.2770(3) -0.12765(17) 0.0379(10) Uani 1 1 d . . .
H28 H 0.2636 0.2497 -0.1296 0.046 Uiso 1 1 calc R . .
C51 C 0.1676(3) 0.3293(4) -0.17235(19) 0.0520(14) Uani 1 1 d . . .
H29 H 0.1795 0.3384 -0.2046 0.062 Uiso 1 1 calc R . .
C52 C 0.1005(3) 0.3682(4) -0.1702(2) 0.0517(13) Uani 1 1 d . . .
H30 H 0.0662 0.4037 -0.2009 0.062 Uiso 1 1 calc R . .
C53 C 0.0836(3) 0.3553(4) -0.1238(2) 0.0497(13) Uani 1 1 d . . .
H31 H 0.0373 0.3816 -0.1225 0.060 Uiso 1 1 calc R . .
C54 C 0.1337(3) 0.3041(3) -0.07851(19) 0.0392(11) Uani 1 1 d . . .
H32 H 0.1215 0.2960 -0.0463 0.047 Uiso 1 1 calc R . .
C55 C 0.4789(2) 0.3474(3) 0.18811(16) 0.0316(9) Uani 1 1 d . . .
C56 C 0.5052(3) 0.4442(4) 0.1759(2) 0.0470(12) Uani 1 1 d . . .
H33 H 0.4951 0.4639 0.1389 0.056 Uiso 1 1 calc R . .
C57 C 0.5468(3) 0.5135(4) 0.2177(2) 0.0576(14) Uani 1 1 d . . .
H34 H 0.5646 0.5802 0.2089 0.069 Uiso 1 1 calc R . .
C58 C 0.5620(3) 0.4853(4) 0.2715(2) 0.0565(14) Uani 1 1 d . . .
H35 H 0.5910 0.5317 0.2998 0.068 Uiso 1 1 calc R . .
C59 C 0.5352(3) 0.3910(4) 0.2836(2) 0.0515(13) Uani 1 1 d . . .
H36 H 0.5454 0.3718 0.3206 0.062 Uiso 1 1 calc R . .
C60 C 0.4933(3) 0.3222(4) 0.24279(18) 0.0422(11) Uani 1 1 d . . .
H37 H 0.4742 0.2572 0.2521 0.051 Uiso 1 1 calc R . .
C61 C 0.4820(2) -0.1517(3) 0.04751(16) 0.0287(9) Uani 1 1 d . . .
C62 C 0.4990(2) -0.1746(3) 0.00099(18) 0.0357(10) Uani 1 1 d . . .
H38 H 0.4829 -0.1269 -0.0292 0.043 Uiso 1 1 calc R . .
C63 C 0.5395(3) -0.2670(3) -0.0017(2) 0.0420(11) Uani 1 1 d . . .
H39 H 0.5498 -0.2823 -0.0341 0.050 Uiso 1 1 calc R . .
C64 C 0.5647(3) -0.3358(4) 0.0417(2) 0.0503(13) Uani 1 1 d . . .
H44 H 0.5926 -0.3981 0.0396 0.060 Uiso 1 1 calc R . .
C65 C 0.5492(3) -0.3138(4) 0.0883(2) 0.0531(13) Uani 1 1 d . . .
H40 H 0.5670 -0.3613 0.1185 0.064 Uiso 1 1 calc R . .
C66 C 0.5078(2) -0.2233(3) 0.09192(18) 0.0387(11) Uani 1 1 d . . .
H41 H 0.4970 -0.2098 0.1242 0.046 Uiso 1 1 calc R . .
C67 C 0.7678(4) 0.2810(5) 0.2115(3) 0.085(2) Uani 1 1 d . . .
H42 H 0.7798 0.3077 0.1794 0.103 Uiso 1 1 calc R . .
Cl1 Cl 0.75320(14) 0.1416(2) 0.20538(13) 0.1530(11) Uani 1 1 d . . .
Cl2 Cl 0.84296(14) 0.3033(3) 0.26895(17) 0.225(2) Uani 1 1 d . . .
Cl3 Cl 0.68950(11) 0.34828(15) 0.21431(9) 0.1002(7) Uani 1 1 d . . .
C68 C 0.0669(3) 0.3517(4) 0.2307(2) 0.0519(13) Uani 1 1 d . . .
H43 H 0.1189 0.3319 0.2328 0.062 Uiso 1 1 calc R . .
Cl4 Cl 0.07490(10) 0.45782(15) 0.27525(7) 0.0890(6) Uani 1 1 d . . .
Cl5 Cl 0.02679(11) 0.23641(15) 0.24833(9) 0.0968(6) Uani 1 1 d . . .
Cl6 Cl 0.01787(9) 0.38876(13) 0.16308(6) 0.0732(5) 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'
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
B2 O1 B1 139.6(3) . . ?
O1 B1 N1 118.5(3) . . ?
O1 B1 N3 111.2(3) . . ?
N1 B1 N3 103.1(3) . . ?
O1 B1 N2 114.6(3) . . ?
N1 B1 N2 103.9(3) . . ?
N3 B1 N2 103.9(3) . . ?
O1 B2 N4 118.6(3) . . ?
O1 B2 N6 114.0(3) . . ?
N4 B2 N6 103.8(3) . . ?
O1 B2 N5 113.3(3) . . ?
N4 B2 N5 102.6(3) . . ?
N6 B2 N5 102.8(3) . . ?
C11 N1 C14 111.6(3) . . ?
C11 N1 B1 123.9(3) . . ?
C14 N1 B1 124.4(3) . . ?
C4 N2 C1 111.8(3) . . ?
C4 N2 B1 124.6(3) . . ?
C1 N2 B1 123.5(3) . . ?
C9 N3 C6 112.1(3) . . ?
C9 N3 B1 123.7(3) . . ?
C6 N3 B1 124.3(3) . . ?
C37 N4 C34 112.1(3) . . ?
C37 N4 B2 123.8(3) . . ?
C34 N4 B2 124.1(3) . . ?
C42 N5 C39 111.9(3) . . ?
C42 N5 B2 125.2(3) . . ?
C39 N5 B2 122.9(3) . . ?
C44 N6 C47 111.7(3) . . ?
C44 N6 B2 125.1(3) . . ?
C47 N6 B2 123.0(3) . . ?
N2 C1 C15 120.1(3) . . ?
N2 C1 C2 105.6(3) . . ?
C15 C1 C2 132.5(3) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 H1 125.8 . . ?
C1 C2 H1 125.8 . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 H2 125.8 . . ?
C4 C3 H2 125.8 . . ?
N2 C4 C5 119.0(3) . . ?
N2 C4 C3 105.4(3) . . ?
C5 C4 C3 134.3(4) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C16 119.9(3) . . ?
C4 C5 C16 121.8(3) . . ?
N3 C6 C5 119.7(3) . . ?
N3 C6 C7 106.1(3) . . ?
C5 C6 C7 133.0(3) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H3 126.2 . . ?
C6 C7 H3 126.2 . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 H4 125.9 . . ?
C9 C8 H4 125.9 . . ?
N3 C9 C10 119.8(3) . . ?
N3 C9 C8 105.8(3) . . ?
C10 C9 C8 133.1(4) . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 C22 119.6(3) . . ?
C11 C10 C22 122.6(3) . . ?
N1 C11 C10 118.3(3) . . ?
N1 C11 C12 105.1(3) . . ?
C10 C11 C12 135.4(4) . . ?
C13 C12 C11 109.1(3) . . ?
C13 C12 H5 125.5 . . ?
C11 C12 H5 125.5 . . ?
C12 C13 C14 107.8(4) . . ?
C12 C13 H6 126.1 . . ?
C14 C13 H6 126.1 . . ?
N1 C14 C15 118.6(3) . . ?
N1 C14 C13 105.9(3) . . ?
C15 C14 C13 134.9(4) . . ?
C1 C15 C14 118.3(3) . . ?
C1 C15 C28 119.9(3) . . ?
C14 C15 C28 121.4(3) . . ?
C21 C16 C17 118.8(4) . . ?
C21 C16 C5 119.3(3) . . ?
C17 C16 C5 121.8(4) . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H7 120.1 . . ?
C16 C17 H7 120.1 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H8 119.7 . . ?
C17 C18 H8 119.7 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H9 119.8 . . ?
C20 C19 H9 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H10 119.8 . . ?
C21 C20 H10 119.8 . . ?
C16 C21 C20 119.9(4) . . ?
C16 C21 H11 120.1 . . ?
C20 C21 H11 120.1 . . ?
C27 C22 C23 117.6(4) . . ?
C27 C22 C10 124.0(4) . . ?
C23 C22 C10 118.5(4) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H12 119.4 . . ?
C22 C23 H12 119.4 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H13 120.3 . . ?
C25 C24 H13 120.3 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H14 120.1 . . ?
C24 C25 H14 120.1 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H15 119.8 . . ?
C25 C26 H15 119.8 . . ?
C26 C27 C22 121.4(4) . . ?
C26 C27 H16 119.3 . . ?
C22 C27 H16 119.3 . . ?
C33 C28 C29 118.7(4) . . ?
C33 C28 C15 121.8(4) . . ?
C29 C28 C15 119.4(4) . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H17 119.6 . . ?
C30 C29 H17 119.6 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H18 119.8 . . ?
C29 C30 H18 119.8 . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H19 120.8 . . ?
C30 C31 H19 120.8 . . ?
C31 C32 C33 121.4(4) . . ?
C31 C32 H20 119.3 . . ?
C33 C32 H20 119.3 . . ?
C28 C33 C32 120.2(4) . . ?
C28 C33 H21 119.9 . . ?
C32 C33 H21 119.9 . . ?
N4 C34 C48 118.4(3) . . ?
N4 C34 C35 105.1(3) . . ?
C48 C34 C35 135.4(4) . . ?
C36 C35 C34 108.4(3) . . ?
C36 C35 H22 125.8 . . ?
C34 C35 H22 125.8 . . ?
C35 C36 C37 108.1(4) . . ?
C35 C36 H23 125.9 . . ?
C37 C36 H23 125.9 . . ?
N4 C37 C38 119.1(3) . . ?
N4 C37 C36 105.8(3) . . ?
C38 C37 C36 134.3(4) . . ?
C39 C38 C37 118.2(3) . . ?
C39 C38 C49 118.8(3) . . ?
C37 C38 C49 122.6(3) . . ?
N5 C39 C38 119.5(3) . . ?
N5 C39 C40 105.5(3) . . ?
C38 C39 C40 133.1(4) . . ?
C41 C40 C39 108.2(4) . . ?
C41 C40 H24 125.9 . . ?
C39 C40 H24 125.9 . . ?
C40 C41 C42 108.2(4) . . ?
C40 C41 H25 125.9 . . ?
C42 C41 H25 125.9 . . ?
N5 C42 C43 119.6(3) . . ?
N5 C42 C41 105.8(3) . . ?
C43 C42 C41 133.7(4) . . ?
C42 C43 C44 117.9(3) . . ?
C42 C43 C55 122.5(3) . . ?
C44 C43 C55 119.3(3) . . ?
N6 C44 C43 119.6(3) . . ?
N6 C44 C45 105.6(3) . . ?
C43 C44 C45 133.0(4) . . ?
C46 C45 C44 108.9(4) . . ?
C46 C45 H26 125.6 . . ?
C44 C45 H26 125.6 . . ?
C45 C46 C47 107.9(4) . . ?
C45 C46 H27 126.1 . . ?
C47 C46 H27 126.1 . . ?
N6 C47 C48 119.8(3) . . ?
N6 C47 C46 105.5(3) . . ?
C48 C47 C46 132.9(4) . . ?
C34 C48 C47 118.5(3) . . ?
C34 C48 C61 123.0(3) . . ?
C47 C48 C61 118.2(3) . . ?
C50 C49 C54 118.8(4) . . ?
C50 C49 C38 121.9(4) . . ?
C54 C49 C38 119.2(4) . . ?
C49 C50 C51 120.5(5) . . ?
C49 C50 H28 119.8 . . ?
C51 C50 H28 119.8 . . ?
C52 C51 C50 120.3(5) . . ?
C52 C51 H29 119.8 . . ?
C50 C51 H29 119.8 . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 H30 120.1 . . ?
C51 C52 H30 120.1 . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 H31 119.7 . . ?
C54 C53 H31 119.7 . . ?
C53 C54 C49 120.0(5) . . ?
C53 C54 H32 120.0 . . ?
C49 C54 H32 120.0 . . ?
C56 C55 C60 118.2(4) . . ?
C56 C55 C43 122.1(4) . . ?
C60 C55 C43 119.6(4) . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 H33 119.8 . . ?
C57 C56 H33 119.8 . . ?
C58 C57 C56 120.2(5) . . ?
C58 C57 H34 119.9 . . ?
C56 C57 H34 119.9 . . ?
C59 C58 C57 119.5(5) . . ?
C59 C58 H35 120.2 . . ?
C57 C58 H35 120.2 . . ?
C58 C59 C60 121.0(5) . . ?
C58 C59 H36 119.5 . . ?
C60 C59 H36 119.5 . . ?
C59 C60 C55 120.6(4) . . ?
C59 C60 H37 119.7 . . ?
C55 C60 H37 119.7 . . ?
C62 C61 C66 118.1(4) . . ?
C62 C61 C48 122.3(4) . . ?
C66 C61 C48 119.5(4) . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 H38 119.7 . . ?
C63 C62 H38 119.7 . . ?
C64 C63 C62 120.8(4) . . ?
C64 C63 H39 119.6 . . ?
C62 C63 H39 119.6 . . ?
C63 C64 C65 119.4(4) . . ?
C63 C64 H44 120.3 . . ?
C65 C64 H44 120.3 . . ?
C64 C65 C66 121.2(4) . . ?
C64 C65 H40 119.4 . . ?
C66 C65 H40 119.4 . . ?
C65 C66 C61 119.8(4) . . ?
C65 C66 H41 120.1 . . ?
C61 C66 H41 120.1 . . ?
Cl2 C67 Cl3 110.9(4) . . ?
Cl2 C67 Cl1 107.4(4) . . ?
Cl3 C67 Cl1 111.8(4) . . ?
Cl2 C67 H42 108.9 . . ?
Cl3 C67 H42 108.9 . . ?
Cl1 C67 H42 108.9 . . ?
Cl4 C68 Cl6 111.9(3) . . ?
Cl4 C68 Cl5 112.9(3) . . ?
Cl6 C68 Cl5 110.6(3) . . ?
Cl4 C68 H43 107.0 . . ?
Cl6 C68 H43 107.0 . . ?
Cl5 C68 H43 107.0 . . ?
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
O1 B2 1.408(5) . ?
O1 B1 1.422(5) . ?
B1 N1 1.507(5) . ?
B1 N3 1.510(5) . ?
B1 N2 1.511(5) . ?
B2 N4 1.516(5) . ?
B2 N6 1.517(5) . ?
B2 N5 1.530(5) . ?
N1 C11 1.371(5) . ?
N1 C14 1.373(5) . ?
N2 C4 1.367(5) . ?
N2 C1 1.371(5) . ?
N3 C9 1.356(5) . ?
N3 C6 1.360(4) . ?
N4 C37 1.374(5) . ?
N4 C34 1.375(4) . ?
N5 C42 1.361(5) . ?
N5 C39 1.372(5) . ?
N6 C44 1.366(5) . ?
N6 C47 1.373(5) . ?
C1 C15 1.406(5) . ?
C1 C2 1.437(5) . ?
C2 C3 1.362(6) . ?
C2 H1 0.9500 . ?
C3 C4 1.440(5) . ?
C3 H2 0.9500 . ?
C4 C5 1.423(5) . ?
C5 C6 1.422(5) . ?
C5 C16 1.486(5) . ?
C6 C7 1.441(5) . ?
C7 C8 1.364(5) . ?
C7 H3 0.9500 . ?
C8 C9 1.442(5) . ?
C8 H4 0.9500 . ?
C9 C10 1.428(5) . ?
C10 C11 1.431(5) . ?
C10 C22 1.481(5) . ?
C11 C12 1.437(5) . ?
C12 C13 1.362(6) . ?
C12 H5 0.9500 . ?
C13 C14 1.435(5) . ?
C13 H6 0.9500 . ?
C14 C15 1.432(5) . ?
C15 C28 1.484(5) . ?
C16 C21 1.397(6) . ?
C16 C17 1.397(5) . ?
C17 C18 1.396(6) . ?
C17 H7 0.9500 . ?
C18 C19 1.364(7) . ?
C18 H8 0.9500 . ?
C19 C20 1.369(6) . ?
C19 H9 0.9500 . ?
C20 C21 1.397(6) . ?
C20 H10 0.9500 . ?
C21 H11 0.9500 . ?
C22 C27 1.398(5) . ?
C22 C23 1.403(5) . ?
C23 C24 1.384(6) . ?
C23 H12 0.9500 . ?
C24 C25 1.400(6) . ?
C24 H13 0.9500 . ?
C25 C26 1.375(6) . ?
C25 H14 0.9500 . ?
C26 C27 1.372(6) . ?
C26 H15 0.9500 . ?
C27 H16 0.9500 . ?
C28 C33 1.388(6) . ?
C28 C29 1.389(6) . ?
C29 C30 1.399(6) . ?
C29 H17 0.9500 . ?
C30 C31 1.391(7) . ?
C30 H18 0.9500 . ?
C31 C32 1.381(7) . ?
C31 H19 0.9500 . ?
C32 C33 1.397(6) . ?
C32 H20 0.9500 . ?
C33 H21 0.9500 . ?
C34 C48 1.414(5) . ?
C34 C35 1.452(5) . ?
C35 C36 1.372(6) . ?
C35 H22 0.9500 . ?
C36 C37 1.441(5) . ?
C36 H23 0.9500 . ?
C37 C38 1.421(5) . ?
C38 C39 1.418(5) . ?
C38 C49 1.491(6) . ?
C39 C40 1.440(5) . ?
C40 C41 1.366(6) . ?
C40 H24 0.9500 . ?
C41 C42 1.439(5) . ?
C41 H25 0.9500 . ?
C42 C43 1.412(5) . ?
C43 C44 1.425(5) . ?
C43 C55 1.487(5) . ?
C44 C45 1.427(6) . ?
C45 C46 1.363(6) . ?
C45 H26 0.9500 . ?
C46 C47 1.439(5) . ?
C46 H27 0.9500 . ?
C47 C48 1.428(5) . ?
C48 C61 1.481(5) . ?
C49 C50 1.381(6) . ?
C49 C54 1.397(6) . ?
C50 C51 1.389(6) . ?
C50 H28 0.9500 . ?
C51 C52 1.380(7) . ?
C51 H29 0.9500 . ?
C52 C53 1.366(7) . ?
C52 H30 0.9500 . ?
C53 C54 1.391(6) . ?
C53 H31 0.9500 . ?
C54 H32 0.9500 . ?
C55 C56 1.379(6) . ?
C55 C60 1.395(6) . ?
C56 C57 1.401(6) . ?
C56 H33 0.9500 . ?
C57 C58 1.380(7) . ?
C57 H34 0.9500 . ?
C58 C59 1.355(7) . ?
C58 H35 0.9500 . ?
C59 C60 1.384(6) . ?
C59 H36 0.9500 . ?
C60 H37 0.9500 . ?
C61 C62 1.391(6) . ?
C61 C66 1.409(6) . ?
C62 C63 1.395(6) . ?
C62 H38 0.9500 . ?
C63 C64 1.367(7) . ?
C63 H39 0.9500 . ?
C64 C65 1.375(7) . ?
C64 H44 0.9500 . ?
C65 C66 1.392(6) . ?
C65 H40 0.9500 . ?
C66 H41 0.9500 . ?
C67 Cl2 1.700(7) . ?
C67 Cl3 1.726(6) . ?
C67 Cl1 1.751(7) . ?
C67 H42 1.0000 . ?
C68 Cl4 1.729(5) . ?
C68 Cl6 1.752(5) . ?
C68 Cl5 1.754(5) . ?
C68 H43 1.0000 . ?
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
B2 O1 B1 N1 -29.9(6) . . . . ?
B2 O1 B1 N3 -149.0(4) . . . . ?
B2 O1 B1 N2 93.5(5) . . . . ?
B1 O1 B2 N4 -3.7(7) . . . . ?
B1 O1 B2 N6 -126.4(4) . . . . ?
B1 O1 B2 N5 116.5(5) . . . . ?
O1 B1 N1 C11 -83.8(5) . . . . ?
N3 B1 N1 C11 39.4(4) . . . . ?
N2 B1 N1 C11 147.6(3) . . . . ?
O1 B1 N1 C14 93.6(4) . . . . ?
N3 B1 N1 C14 -143.2(3) . . . . ?
N2 B1 N1 C14 -35.0(5) . . . . ?
O1 B1 N2 C4 88.0(5) . . . . ?
N1 B1 N2 C4 -141.2(3) . . . . ?
N3 B1 N2 C4 -33.6(5) . . . . ?
O1 B1 N2 C1 -95.8(4) . . . . ?
N1 B1 N2 C1 35.1(5) . . . . ?
N3 B1 N2 C1 142.6(3) . . . . ?
O1 B1 N3 C9 90.6(4) . . . . ?
N1 B1 N3 C9 -37.4(4) . . . . ?
N2 B1 N3 C9 -145.6(3) . . . . ?
O1 B1 N3 C6 -90.2(4) . . . . ?
N1 B1 N3 C6 141.8(3) . . . . ?
N2 B1 N3 C6 33.6(5) . . . . ?
O1 B2 N4 C37 87.1(4) . . . . ?
N6 B2 N4 C37 -145.3(3) . . . . ?
N5 B2 N4 C37 -38.5(5) . . . . ?
O1 B2 N4 C34 -89.9(5) . . . . ?
N6 B2 N4 C34 37.7(5) . . . . ?
N5 B2 N4 C34 144.5(3) . . . . ?
O1 B2 N5 C42 91.0(5) . . . . ?
N4 B2 N5 C42 -140.0(4) . . . . ?
N6 B2 N5 C42 -32.5(5) . . . . ?
O1 B2 N5 C39 -90.0(4) . . . . ?
N4 B2 N5 C39 39.0(5) . . . . ?
N6 B2 N5 C39 146.6(3) . . . . ?
O1 B2 N6 C44 -90.9(4) . . . . ?
N4 B2 N6 C44 138.6(3) . . . . ?
N5 B2 N6 C44 32.0(5) . . . . ?
O1 B2 N6 C47 95.4(4) . . . . ?
N4 B2 N6 C47 -35.0(4) . . . . ?
N5 B2 N6 C47 -141.6(3) . . . . ?
C4 N2 C1 C15 159.7(4) . . . . ?
B1 N2 C1 C15 -17.0(6) . . . . ?
C4 N2 C1 C2 -6.9(4) . . . . ?
B1 N2 C1 C2 176.4(3) . . . . ?
N2 C1 C2 C3 3.3(4) . . . . ?
C15 C1 C2 C3 -160.9(4) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C1 N2 C4 C5 -161.4(3) . . . . ?
B1 N2 C4 C5 15.2(6) . . . . ?
C1 N2 C4 C3 7.6(4) . . . . ?
B1 N2 C4 C3 -175.8(3) . . . . ?
C2 C3 C4 N2 -5.2(4) . . . . ?
C2 C3 C4 C5 161.3(4) . . . . ?
N2 C4 C5 C6 9.1(5) . . . . ?
C3 C4 C5 C6 -156.0(4) . . . . ?
N2 C4 C5 C16 -175.5(3) . . . . ?
C3 C4 C5 C16 19.3(7) . . . . ?
C9 N3 C6 C5 163.9(3) . . . . ?
B1 N3 C6 C5 -15.4(5) . . . . ?
C9 N3 C6 C7 -5.0(4) . . . . ?
B1 N3 C6 C7 175.7(3) . . . . ?
C4 C5 C6 N3 -9.0(5) . . . . ?
C16 C5 C6 N3 175.5(3) . . . . ?
C4 C5 C6 C7 156.3(4) . . . . ?
C16 C5 C6 C7 -19.2(6) . . . . ?
N3 C6 C7 C8 3.1(4) . . . . ?
C5 C6 C7 C8 -163.7(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 N3 C9 C10 -163.2(3) . . . . ?
B1 N3 C9 C10 16.0(5) . . . . ?
C6 N3 C9 C8 4.9(4) . . . . ?
B1 N3 C9 C8 -175.9(3) . . . . ?
C7 C8 C9 N3 -2.7(4) . . . . ?
C7 C8 C9 C10 163.1(4) . . . . ?
N3 C9 C10 C11 10.3(5) . . . . ?
C8 C9 C10 C11 -154.0(4) . . . . ?
N3 C9 C10 C22 -173.3(3) . . . . ?
C8 C9 C10 C22 22.5(6) . . . . ?
C14 N1 C11 C10 162.6(3) . . . . ?
B1 N1 C11 C10 -19.7(5) . . . . ?
C14 N1 C11 C12 -6.9(4) . . . . ?
B1 N1 C11 C12 170.8(3) . . . . ?
C9 C10 C11 N1 -8.5(5) . . . . ?
C22 C10 C11 N1 175.2(3) . . . . ?
C9 C10 C11 C12 156.9(4) . . . . ?
C22 C10 C11 C12 -19.4(7) . . . . ?
N1 C11 C12 C13 4.4(4) . . . . ?
C10 C11 C12 C13 -162.4(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C11 N1 C14 C15 -165.9(3) . . . . ?
B1 N1 C14 C15 16.4(5) . . . . ?
C11 N1 C14 C13 6.7(4) . . . . ?
B1 N1 C14 C13 -171.0(3) . . . . ?
C12 C13 C14 N1 -3.7(4) . . . . ?
C12 C13 C14 C15 167.1(4) . . . . ?
N2 C1 C15 C14 -7.7(6) . . . . ?
C2 C1 C15 C14 154.7(4) . . . . ?
N2 C1 C15 C28 179.6(3) . . . . ?
C2 C1 C15 C28 -18.0(7) . . . . ?
N1 C14 C15 C1 8.0(5) . . . . ?
C13 C14 C15 C1 -161.9(4) . . . . ?
N1 C14 C15 C28 -179.4(3) . . . . ?
C13 C14 C15 C28 10.7(7) . . . . ?
C6 C5 C16 C21 -60.2(5) . . . . ?
C4 C5 C16 C21 124.5(4) . . . . ?
C6 C5 C16 C17 121.6(4) . . . . ?
C4 C5 C16 C17 -53.7(5) . . . . ?
C21 C16 C17 C18 -2.1(6) . . . . ?
C5 C16 C17 C18 176.2(4) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C20 2.5(7) . . . . ?
C18 C19 C20 C21 -1.7(7) . . . . ?
C17 C16 C21 C20 2.8(6) . . . . ?
C5 C16 C21 C20 -175.5(4) . . . . ?
C19 C20 C21 C16 -1.0(7) . . . . ?
C9 C10 C22 C27 -137.8(4) . . . . ?
C11 C10 C22 C27 38.5(6) . . . . ?
C9 C10 C22 C23 43.3(5) . . . . ?
C11 C10 C22 C23 -140.4(4) . . . . ?
C27 C22 C23 C24 -0.3(6) . . . . ?
C10 C22 C23 C24 178.6(4) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C25 C26 C27 C22 -2.3(7) . . . . ?
C23 C22 C27 C26 2.1(6) . . . . ?
C10 C22 C27 C26 -176.9(4) . . . . ?
C1 C15 C28 C33 123.6(4) . . . . ?
C14 C15 C28 C33 -48.8(6) . . . . ?
C1 C15 C28 C29 -55.8(5) . . . . ?
C14 C15 C28 C29 131.8(4) . . . . ?
C33 C28 C29 C30 1.5(6) . . . . ?
C15 C28 C29 C30 -179.1(4) . . . . ?
C28 C29 C30 C31 -1.9(7) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C31 C32 C33 1.8(7) . . . . ?
C29 C28 C33 C32 0.6(6) . . . . ?
C15 C28 C33 C32 -178.9(4) . . . . ?
C31 C32 C33 C28 -2.2(7) . . . . ?
C37 N4 C34 C48 164.3(3) . . . . ?
B2 N4 C34 C48 -18.4(5) . . . . ?
C37 N4 C34 C35 -5.8(4) . . . . ?
B2 N4 C34 C35 171.5(3) . . . . ?
N4 C34 C35 C36 3.3(4) . . . . ?
C48 C34 C35 C36 -164.3(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C34 N4 C37 C38 -165.1(3) . . . . ?
B2 N4 C37 C38 17.6(5) . . . . ?
C34 N4 C37 C36 6.0(4) . . . . ?
B2 N4 C37 C36 -171.3(3) . . . . ?
C35 C36 C37 N4 -3.6(4) . . . . ?
C35 C36 C37 C38 165.4(4) . . . . ?
N4 C37 C38 C39 9.9(5) . . . . ?
C36 C37 C38 C39 -158.0(4) . . . . ?
N4 C37 C38 C49 -177.1(4) . . . . ?
C36 C37 C38 C49 15.0(7) . . . . ?
C42 N5 C39 C38 160.4(4) . . . . ?
B2 N5 C39 C38 -18.7(6) . . . . ?
C42 N5 C39 C40 -6.0(4) . . . . ?
B2 N5 C39 C40 174.8(3) . . . . ?
C37 C38 C39 N5 -9.2(6) . . . . ?
C49 C38 C39 N5 177.6(3) . . . . ?
C37 C38 C39 C40 152.8(4) . . . . ?
C49 C38 C39 C40 -20.5(7) . . . . ?
N5 C39 C40 C41 3.2(4) . . . . ?
C38 C39 C40 C41 -160.6(4) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C39 N5 C42 C43 -164.5(3) . . . . ?
B2 N5 C42 C43 14.7(6) . . . . ?
C39 N5 C42 C41 6.3(4) . . . . ?
B2 N5 C42 C41 -174.5(3) . . . . ?
C40 C41 C42 N5 -4.1(5) . . . . ?
C40 C41 C42 C43 164.9(4) . . . . ?
N5 C42 C43 C44 9.7(6) . . . . ?
C41 C42 C43 C44 -158.0(4) . . . . ?
N5 C42 C43 C55 -177.0(4) . . . . ?
C41 C42 C43 C55 15.2(7) . . . . ?
C47 N6 C44 C43 160.2(3) . . . . ?
B2 N6 C44 C43 -14.1(6) . . . . ?
C47 N6 C44 C45 -6.7(4) . . . . ?
B2 N6 C44 C45 179.0(3) . . . . ?
C42 C43 C44 N6 -10.1(5) . . . . ?
C55 C43 C44 N6 176.5(3) . . . . ?
C42 C43 C44 C45 152.6(4) . . . . ?
C55 C43 C44 C45 -20.9(7) . . . . ?
N6 C44 C45 C46 4.4(4) . . . . ?
C43 C44 C45 C46 -159.9(4) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C44 N6 C47 C48 -160.3(3) . . . . ?
B2 N6 C47 C48 14.1(5) . . . . ?
C44 N6 C47 C46 6.3(4) . . . . ?
B2 N6 C47 C46 -179.3(3) . . . . ?
C45 C46 C47 N6 -3.2(4) . . . . ?
C45 C46 C47 C48 160.9(4) . . . . ?
N4 C34 C48 C47 -9.3(5) . . . . ?
C35 C34 C48 C47 157.1(4) . . . . ?
N4 C34 C48 C61 176.9(3) . . . . ?
C35 C34 C48 C61 -16.7(7) . . . . ?
N6 C47 C48 C34 11.3(6) . . . . ?
C46 C47 C48 C34 -151.0(4) . . . . ?
N6 C47 C48 C61 -174.6(3) . . . . ?
C46 C47 C48 C61 23.1(6) . . . . ?
C39 C38 C49 C50 118.6(4) . . . . ?
C37 C38 C49 C50 -54.3(6) . . . . ?
C39 C38 C49 C54 -59.2(5) . . . . ?
C37 C38 C49 C54 127.8(4) . . . . ?
C54 C49 C50 C51 0.9(6) . . . . ?
C38 C49 C50 C51 -177.0(4) . . . . ?
C49 C50 C51 C52 -0.9(7) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C52 C53 C54 0.5(7) . . . . ?
C52 C53 C54 C49 -0.5(7) . . . . ?
C50 C49 C54 C53 -0.2(6) . . . . ?
C38 C49 C54 C53 177.7(4) . . . . ?
C42 C43 C55 C56 -52.0(6) . . . . ?
C44 C43 C55 C56 121.1(5) . . . . ?
C42 C43 C55 C60 126.9(4) . . . . ?
C44 C43 C55 C60 -59.9(5) . . . . ?
C60 C55 C56 C57 1.5(7) . . . . ?
C43 C55 C56 C57 -179.5(4) . . . . ?
C55 C56 C57 C58 0.2(8) . . . . ?
C56 C57 C58 C59 -1.2(8) . . . . ?
C57 C58 C59 C60 0.4(8) . . . . ?
C58 C59 C60 C55 1.3(8) . . . . ?
C56 C55 C60 C59 -2.3(7) . . . . ?
C43 C55 C60 C59 178.7(4) . . . . ?
C34 C48 C61 C62 40.1(6) . . . . ?
C47 C48 C61 C62 -133.8(4) . . . . ?
C34 C48 C61 C66 -139.2(4) . . . . ?
C47 C48 C61 C66 46.9(5) . . . . ?
C66 C61 C62 C63 1.0(6) . . . . ?
C48 C61 C62 C63 -178.3(4) . . . . ?
C61 C62 C63 C64 -1.4(7) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C63 C64 C65 C66 0.5(8) . . . . ?
C64 C65 C66 C61 -0.8(7) . . . . ?
C62 C61 C66 C65 0.0(6) . . . . ?
C48 C61 C66 C65 179.4(4) . . . . ?
