#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/66/2016620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016620
loop_
_publ_author_name
'Yu, Zhong'
'Nabei, Atsuhiro'
'Izumi, Takafumi'
'Okubo, Takashi'
'Kuroda-Sowa, Takayoshi'
_publ_section_title
;
 Cobalt(II) and cobalt(III) complexes with
 4'-(4-cyanophenyl)-2,2':6',2''-terpyridine
;
_journal_coeditor_code           SQ3135
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m209
_journal_page_last               m212
_journal_paper_doi               10.1107/S010827010800992X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C22 H14 N4)2] (B F4)3, 1.5C H3 N O2'
_chemical_formula_moiety         'C44 H28 Co N8 3+, 3(B F4 -), 1.5(C H3 N O2)'
_chemical_formula_sum            'C91 H65 B6 Co2 F24 N19 O6'
_chemical_formula_weight         1079.67
_chemical_name_systematic
;
bis[4'-(4-cyanophenyl)-2,2':6',2''-terpyridine]cobalt(III)
tris(tetrafluoridoborate)
nitromethane sesquisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.388(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.80(2)
_cell_length_b                   10.748(6)
_cell_length_c                   22.990(10)
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    110.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     9123(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 2001)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35412
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             4368.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4\^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10280
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
w=1/[σ\^2\^(Fo\^2\^)+(0.1193P)\^2\^+0.0000P]whereP=(Fo\^2\^+2Fc\^2\^)/3
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                7454
_reflns_number_total             10280
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sq3135.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C91 H65 B6 Co2 F24 N19 O6 '
_cod_database_code               2016620
_cod_database_fobs_code          2016620
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.64391(2) 0.03735(5) 0.55080(3) 0.0247(2) Uani d . 1.00
F F1 0.73970(10) 0.3556(4) 0.3515(2) 0.0730(10) Uani d . 1.00
F F2 0.73854(9) 0.5222(3) 0.29130(10) 0.0424(7) Uani d . 1.00
F F3 0.69200(10) 0.4848(3) 0.3384(2) 0.0562(9) Uani d . 1.00
F F4 0.69980(10) 0.3627(4) 0.2637(2) 0.0790(10) Uani d . 1.00
F F5 0.68683(8) 0.6159(3) 0.49940(10) 0.0375(7) Uani d . 1.00
F F6 0.68523(8) 0.4351(3) 0.55010(10) 0.0378(7) Uani d . 1.00
F F7 0.64203(8) 0.4743(3) 0.46640(10) 0.0409(7) Uani d . 1.00
F F8 0.64212(8) 0.5840(3) 0.55080(10) 0.0399(7) Uani d . 1.00
F F9 0.48950(10) 0.1393(4) 0.1995(2) 0.0630(10) Uani d . 1.00
F F10 0.47170(10) 0.2869(4) 0.2581(2) 0.0630(10) Uani d . 1.00
F F11 0.5016(2) 0.0030(10) 0.4394(4) 0.082(3) Uani d P 0.50
F F12 0.5358(2) -0.0656(8) 0.4979(3) 0.057(2) Uani d P 0.50
F F13 0.5044(3) -0.0960(10) 0.5319(7) 0.116(4) Uani d P 0.50
F F14 0.4764(2) -0.1008(6) 0.4750(3) 0.045(2) Uani d P 0.50
O O1 0.61450(10) 0.6320(4) 0.2984(2) 0.0580(10) Uani d . 1.00
O O2 0.60200(10) 0.4827(4) 0.2341(2) 0.0474(10) Uani d . 1.00
O O3 0.52560(10) 0.6683(5) 0.2819(2) 0.0730(10) Uani d . 1.00
N N1 0.61950(10) -0.0584(3) 0.6018(2) 0.0268(8) Uani d . 1.00
N N2 0.68100(10) -0.0758(3) 0.5784(2) 0.0256(8) Uani d . 1.00
N N3 0.67870(10) 0.1010(3) 0.5068(2) 0.0256(8) Uani d . 1.00
N N4 0.65730(10) 0.1621(4) 0.6128(2) 0.0266(8) Uani d . 1.00
N N5 0.60793(9) 0.1522(3) 0.5205(2) 0.0232(7) Uani d . 1.00
N N6 0.61980(10) -0.0559(3) 0.4821(2) 0.0278(8) Uani d . 1.00
N N7 0.8738(2) -0.6595(5) 0.6880(3) 0.0610(10) Uani d . 1.00
N N8 0.44100(10) 0.7848(5) 0.3378(2) 0.0500(10) Uani d . 1.00
N N9 0.60330(10) 0.5252(4) 0.2836(2) 0.0390(10) Uani d . 1.00
N N10 0.5000 0.7237(8) 0.2500 0.057(2) Uani d S 1.00
C C1 0.71160(10) -0.0695(4) 0.5569(2) 0.0253(9) Uani d . 1.00
C C2 0.73930(10) -0.1530(4) 0.5762(2) 0.0265(9) Uani d . 1.00
C C3 0.73600(10) -0.2414(4) 0.6195(2) 0.0257(9) Uani d . 1.00
C C4 0.70340(10) -0.2468(4) 0.6404(2) 0.0281(9) Uani d . 1.00
C C5 0.67610(10) -0.1620(4) 0.6181(2) 0.0265(9) Uani d . 1.00
C C6 0.70990(10) 0.0327(4) 0.5140(2) 0.0263(9) Uani d . 1.00
C C7 0.73680(10) 0.0599(4) 0.4835(2) 0.0294(10) Uani d . 1.00
C C8 0.73200(10) 0.1619(4) 0.4456(2) 0.0303(10) Uani d . 1.00
C C9 0.70070(10) 0.2320(4) 0.4385(2) 0.0295(10) Uani d . 1.00
C C10 0.67470(10) 0.1984(4) 0.4699(2) 0.0287(9) Uani d . 1.00
C C11 0.63970(10) -0.1535(4) 0.6317(2) 0.0278(9) Uani d . 1.00
C C12 0.62630(10) -0.2297(4) 0.6702(2) 0.0340(10) Uani d . 1.00
C C13 0.59100(10) -0.2097(5) 0.6779(2) 0.0350(10) Uani d . 1.00
C C14 0.57060(10) -0.1146(5) 0.6480(2) 0.0350(10) Uani d . 1.00
C C15 0.58570(10) -0.0399(4) 0.6103(2) 0.0301(10) Uani d . 1.00
C C16 0.76600(10) -0.3299(4) 0.6422(2) 0.0268(9) Uani d . 1.00
C C17 0.80180(10) -0.2948(5) 0.6429(2) 0.0350(10) Uani d . 1.00
C C18 0.82970(10) -0.3783(5) 0.6603(3) 0.0390(10) Uani d . 1.00
C C19 0.82240(10) -0.4989(5) 0.6770(2) 0.0360(10) Uani d . 1.00
C C20 0.78720(10) -0.5327(4) 0.6799(2) 0.0350(10) Uani d . 1.00
C C21 0.75890(10) -0.4476(4) 0.6623(2) 0.0306(10) Uani d . 1.00
C C22 0.8515(2) -0.5896(5) 0.6860(3) 0.0450(10) Uani d . 1.00
C C23 0.60720(10) 0.2604(4) 0.5503(2) 0.0258(9) Uani d . 1.00
C C24 0.58250(10) 0.3515(4) 0.5254(2) 0.0283(9) Uani d . 1.00
C C25 0.55980(10) 0.3340(4) 0.4699(2) 0.0271(9) Uani d . 1.00
C C26 0.56230(10) 0.2219(4) 0.4396(2) 0.0291(10) Uani d . 1.00
C C27 0.58650(10) 0.1324(4) 0.4668(2) 0.0281(9) Uani d . 1.00
C C28 0.63490(10) 0.2630(4) 0.6054(2) 0.0263(9) Uani d . 1.00
C C29 0.63930(10) 0.3581(5) 0.6466(2) 0.0330(10) Uani d . 1.00
C C30 0.66800(10) 0.3508(5) 0.6962(2) 0.0350(10) Uani d . 1.00
C C31 0.69100(10) 0.2501(5) 0.7022(2) 0.0360(10) Uani d . 1.00
C C32 0.68480(10) 0.1555(5) 0.6607(2) 0.0320(10) Uani d . 1.00
C C33 0.59280(10) 0.0077(4) 0.4443(2) 0.0285(9) Uani d . 1.00
C C34 0.57330(10) -0.0453(5) 0.3927(2) 0.0340(10) Uani d . 1.00
C C35 0.5810(2) -0.1690(5) 0.3804(3) 0.0420(10) Uani d . 1.00
C C36 0.6075(2) -0.2326(5) 0.4191(2) 0.0390(10) Uani d . 1.00
C C37 0.62670(10) -0.1745(4) 0.4694(2) 0.0320(10) Uani d . 1.00
C C38 0.53380(10) 0.4320(4) 0.4428(2) 0.0280(9) Uani d . 1.00
C C39 0.53900(10) 0.5558(4) 0.4602(2) 0.0320(10) Uani d . 1.00
C C40 0.5146(2) 0.6472(5) 0.4351(3) 0.0390(10) Uani d . 1.00
C C41 0.48490(10) 0.6144(5) 0.3903(2) 0.0340(10) Uani d . 1.00
C C42 0.4787(2) 0.4911(5) 0.3721(3) 0.0430(10) Uani d . 1.00
C C43 0.50320(10) 0.4008(5) 0.3985(3) 0.0390(10) Uani d . 1.00
C C44 0.46050(10) 0.7106(5) 0.3618(3) 0.0390(10) Uani d . 1.00
C C45 0.5920(2) 0.4489(6) 0.3284(3) 0.057(2) Uani d . 1.00
C C46 0.5000 0.8609(9) 0.2500 0.079(3) Uani d S 1.00
B B1 0.7175(2) 0.4309(5) 0.3112(3) 0.0320(10) Uani d . 1.00
B B2 0.66400(10) 0.5270(5) 0.5167(3) 0.0310(10) Uani d . 1.00
B B3 0.5000 0.2117(9) 0.2500 0.039(2) Uani d S 1.00
B B4 0.5000 0.0000 0.5000 0.068(3) Uani d S 1.00
H H2 0.7605 -0.1508 0.5602 0.0316 Uiso calc . 1.00
H H4 0.7002 -0.3073 0.6689 0.0335 Uiso calc . 1.00
H H7 0.7580 0.0103 0.4884 0.0351 Uiso calc . 1.00
H H8 0.7502 0.1838 0.4247 0.0365 Uiso calc . 1.00
H H9 0.6971 0.3017 0.4125 0.0352 Uiso calc . 1.00
H H10 0.6532 0.2465 0.4649 0.0348 Uiso calc . 1.00
H H12 0.6408 -0.2945 0.6911 0.0404 Uiso calc . 1.00
H H13 0.5812 -0.2623 0.7037 0.0417 Uiso calc . 1.00
H H14 0.5466 -0.0996 0.6531 0.0422 Uiso calc . 1.00
H H15 0.5718 0.0266 0.5900 0.0359 Uiso calc . 1.00
H H17 0.8069 -0.2130 0.6314 0.0427 Uiso calc . 1.00
H H18 0.8539 -0.3539 0.6608 0.0460 Uiso calc . 1.00
H H20 0.7824 -0.6130 0.6939 0.0417 Uiso calc . 1.00
H H21 0.7349 -0.4701 0.6639 0.0364 Uiso calc . 1.00
H H24 0.5812 0.4268 0.5467 0.0340 Uiso calc . 1.00
H H26 0.5475 0.2077 0.4012 0.0348 Uiso calc . 1.00
H H29 0.6231 0.4270 0.6415 0.0395 Uiso calc . 1.00
H H30 0.6717 0.4149 0.7254 0.0418 Uiso calc . 1.00
H H31 0.7112 0.2457 0.7350 0.0435 Uiso calc . 1.00
H H32 0.7001 0.0844 0.6661 0.0389 Uiso calc . 1.00
H H34 0.5553 0.0007 0.3662 0.0408 Uiso calc . 1.00
H H35 0.5677 -0.2089 0.3455 0.0508 Uiso calc . 1.00
H H36 0.6128 -0.3166 0.4112 0.0461 Uiso calc . 1.00
H H37 0.6452 -0.2191 0.4959 0.0378 Uiso calc . 1.00
H H39 0.5596 0.5781 0.4899 0.0382 Uiso calc . 1.00
H H40 0.5180 0.7311 0.4481 0.0470 Uiso calc . 1.00
H H42 0.4579 0.4693 0.3423 0.0506 Uiso calc . 1.00
H H43 0.4992 0.3163 0.3864 0.0467 Uiso calc . 1.00
H H45A 0.5946 0.4948 0.3643 0.0681 Uiso calc . 1.00
H H45B 0.5673 0.4259 0.3146 0.0681 Uiso calc . 1.00
H H45C 0.6065 0.3762 0.3352 0.0681 Uiso calc . 1.00
H H46A 0.5004 0.8903 0.2891 0.0937 Uiso calc P 0.50
H H46B 0.5208 0.8903 0.2373 0.0937 Uiso calc P 0.50
H H46C 0.4788 0.8903 0.2236 0.0937 Uiso calc P 0.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Co Co 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . 82.4(2) yes
N1 Co1 N3 . . 164.6(2) yes
N1 Co1 N4 . . 90.4(2) no
N1 Co1 N5 . . 100.0(2) yes
N1 Co1 N6 . . 90.9(2) no
N2 Co1 N3 . . 82.2(2) yes
N2 Co1 N4 . . 98.2(2) no
N2 Co1 N5 . . 177.4(2) yes
N2 Co1 N6 . . 97.4(2) no
N3 Co1 N4 . . 92.3(2) no
N3 Co1 N5 . . 95.3(2) no
N3 Co1 N6 . . 90.6(2) no
N4 Co1 N5 . . 82.6(2) yes
N4 Co1 N6 . . 164.4(2) yes
N5 Co1 N6 . . 81.9(2) yes
F13 F11 B4 3_656 . 56.0(8) no
F13 F12 B4 . . 47.3(5) no
F11 F13 F12 3_656 . 109.6(10) no
F11 F13 F14 3_656 . 108.5(9) no
F11 F13 B4 3_656 . 68.5(8) no
F12 F13 F14 . . 92.3(9) no
F12 F13 B4 . . 64.1(7) no
F14 F13 B4 . . 62.5(6) no
F13 F14 B4 . . 50.6(5) no
Co1 N1 C11 . . 114.3(3) no
Co1 N1 C15 . . 126.8(3) no
C11 N1 C15 . . 118.9(4) no
Co1 N2 C1 . . 118.9(3) no
Co1 N2 C5 . . 118.7(3) no
C1 N2 C5 . . 122.4(4) no
Co1 N3 C6 . . 114.2(3) no
Co1 N3 C10 . . 127.6(3) no
C6 N3 C10 . . 118.2(4) no
Co1 N4 C28 . . 113.6(3) no
Co1 N4 C32 . . 126.8(3) no
C28 N4 C32 . . 119.6(4) no
Co1 N5 C23 . . 118.3(3) no
Co1 N5 C27 . . 119.2(3) no
C23 N5 C27 . . 121.9(4) no
Co1 N6 C33 . . 114.6(3) no
Co1 N6 C37 . . 126.2(3) no
C33 N6 C37 . . 119.2(4) no
O1 N9 O2 . . 123.0(5) no
O1 N9 C45 . . 117.5(5) no
O2 N9 C45 . . 119.5(5) no
O3 N10 O3 . 2_655 122.3(8) no
O3 N10 C46 . . 118.9(4) no
O3 N10 C46 2_655 . 118.9(4) no
N2 C1 C2 . . 120.0(4) no
N2 C1 C6 . . 111.3(4) no
C2 C1 C6 . . 128.7(5) no
C1 C2 C3 . . 119.5(5) no
C1 C2 H2 . . 120.2 no
C3 C2 H2 . . 120.3 no
C2 C3 C4 . . 119.1(4) no
C2 C3 C16 . . 120.3(4) no
C4 C3 C16 . . 120.6(4) no
C3 C4 C5 . . 118.7(4) no
C3 C4 H4 . . 120.7 no
C5 C4 H4 . . 120.6 no
N2 C5 C4 . . 120.3(4) no
N2 C5 C11 . . 111.8(4) no
C4 C5 C11 . . 128.0(4) no
N3 C6 C1 . . 113.2(4) no
N3 C6 C7 . . 122.3(4) no
C1 C6 C7 . . 124.5(4) no
C6 C7 C8 . . 118.1(4) no
C6 C7 H7 . . 120.9 no
C8 C7 H7 . . 120.9 no
C7 C8 C9 . . 120.0(5) no
C7 C8 H8 . . 120.1 no
C9 C8 H8 . . 119.9 no
C8 C9 C10 . . 118.7(4) no
C8 C9 H9 . . 120.7 no
C10 C9 H9 . . 120.7 no
N3 C10 C9 . . 122.7(4) no
N3 C10 H10 . . 118.6 no
C9 C10 H10 . . 118.7 no
N1 C11 C5 . . 112.7(4) no
N1 C11 C12 . . 121.5(4) no
C5 C11 C12 . . 125.8(4) no
C11 C12 C13 . . 118.8(4) no
C11 C12 H12 . . 120.6 no
C13 C12 H12 . . 120.6 no
C12 C13 C14 . . 120.0(5) no
C12 C13 H13 . . 120.1 no
C14 C13 H13 . . 120.0 no
C13 C14 C15 . . 118.5(5) no
C13 C14 H14 . . 120.8 no
C15 C14 H14 . . 120.6 no
N1 C15 C14 . . 122.3(4) no
N1 C15 H15 . . 119.0 no
C14 C15 H15 . . 118.7 no
C3 C16 C17 . . 119.7(4) no
C3 C16 C21 . . 120.7(4) no
C17 C16 C21 . . 119.7(4) no
C16 C17 C18 . . 120.3(5) no
C16 C17 H17 . . 120.0 no
C18 C17 H17 . . 119.7 no
C17 C18 C19 . . 120.2(5) no
C17 C18 H18 . . 119.9 no
C19 C18 H18 . . 119.9 no
C18 C19 C20 . . 120.0(5) no
C18 C19 C22 . . 118.5(5) no
C20 C19 C22 . . 121.3(5) no
C19 C20 C21 . . 119.5(5) no
C19 C20 H20 . . 120.2 no
C21 C20 H20 . . 120.3 no
C16 C21 C20 . . 120.1(5) no
C16 C21 H21 . . 119.9 no
C20 C21 H21 . . 120.0 no
N7 C22 C19 . . 174.2(7) no
N5 C23 C24 . . 119.0(4) no
N5 C23 C28 . . 111.5(4) no
C24 C23 C28 . . 129.5(4) no
C23 C24 C25 . . 120.7(4) no
C23 C24 H24 . . 119.6 no
C25 C24 H24 . . 119.7 no
C24 C25 C26 . . 118.6(4) no
C24 C25 C38 . . 120.8(4) no
C26 C25 C38 . . 120.6(4) no
C25 C26 C27 . . 118.8(4) no
C25 C26 H26 . . 120.7 no
C27 C26 H26 . . 120.5 no
N5 C27 C26 . . 121.1(4) no
N5 C27 C33 . . 110.9(4) no
C26 C27 C33 . . 128.0(4) no
N4 C28 C23 . . 113.7(4) no
N4 C28 C29 . . 121.6(4) no
C23 C28 C29 . . 124.7(4) no
C28 C29 C30 . . 118.5(4) no
C28 C29 H29 . . 120.8 no
C30 C29 H29 . . 120.7 no
C29 C30 C31 . . 119.3(5) no
C29 C30 H30 . . 120.4 no
C31 C30 H30 . . 120.3 no
C30 C31 C32 . . 119.9(4) no
C30 C31 H31 . . 120.1 no
C32 C31 H31 . . 120.0 no
N4 C32 C31 . . 121.0(4) no
N4 C32 H32 . . 119.5 no
C31 C32 H32 . . 119.5 no
N6 C33 C27 . . 112.6(4) no
N6 C33 C34 . . 121.8(4) no
C27 C33 C34 . . 125.6(4) no
C33 C34 C35 . . 118.1(4) no
C33 C34 H34 . . 121.0 no
C35 C34 H34 . . 121.0 no
C34 C35 C36 . . 119.7(5) no
C34 C35 H35 . . 120.3 no
C36 C35 H35 . . 120.1 no
C35 C36 C37 . . 120.0(5) no
C35 C36 H36 . . 120.2 no
C37 C36 H36 . . 119.9 no
N6 C37 C36 . . 121.3(4) no
N6 C37 H37 . . 119.3 no
C36 C37 H37 . . 119.4 no
C25 C38 C39 . . 121.2(4) no
C25 C38 C43 . . 120.2(4) no
C39 C38 C43 . . 118.6(4) no
C38 C39 C40 . . 121.3(4) no
C38 C39 H39 . . 119.4 no
C40 C39 H39 . . 119.3 no
C39 C40 C41 . . 119.0(4) no
C39 C40 H40 . . 120.6 no
C41 C40 H40 . . 120.4 no
C40 C41 C42 . . 121.3(5) no
C40 C41 C44 . . 119.2(4) no
C42 C41 C44 . . 119.6(4) no
C41 C42 C43 . . 118.6(5) no
C41 C42 H42 . . 120.7 no
C43 C42 H42 . . 120.7 no
C38 C43 C42 . . 121.2(5) no
C38 C43 H43 . . 119.4 no
C42 C43 H43 . . 119.4 no
N8 C44 C41 . . 178.0(6) no
N9 C45 H45A . . 109.4 no
N9 C45 H45B . . 109.3 no
N9 C45 H45C . . 109.4 no
H45A C45 H45B . . 109.5 no
H45A C45 H45C . . 109.7 no
H45B C45 H45C . . 109.5 no
N10 C46 H46A . . 109.4 no
N10 C46 H46A . 2_655 109.4 no
N10 C46 H46B . . 109.4 no
N10 C46 H46B . 2_655 109.4 no
N10 C46 H46C . . 109.4 no
N10 C46 H46C . 2_655 109.4 no
H46A C46 H46A . 2_655 141.2 no
H46A C46 H46B . . 109.5 no
H46A C46 H46B . 2_655 56.3 no
H46A C46 H46C . . 109.5 no
H46A C46 H46C . 2_655 56.3 no
H46A C46 H46B 2_655 . 56.3 no
H46A C46 H46B 2_655 2_655 109.5 no
H46A C46 H46C 2_655 . 56.3 no
H46A C46 H46C 2_655 2_655 109.5 no
H46B C46 H46B . 2_655 141.2 no
H46B C46 H46C . . 109.5 no
H46B C46 H46C . 2_655 56.3 no
H46B C46 H46C 2_655 . 56.3 no
H46B C46 H46C 2_655 2_655 109.5 no
H46C C46 H46C . 2_655 141.2 no
F1 B1 F2 . . 109.1(4) no
F1 B1 F3 . . 109.0(5) no
F1 B1 F4 . . 110.3(5) no
F2 B1 F3 . . 110.7(4) no
F2 B1 F4 . . 109.2(5) no
F3 B1 F4 . . 108.5(5) no
F5 B2 F6 . . 108.8(4) no
F5 B2 F7 . . 109.6(4) no
F5 B2 F8 . . 109.6(4) no
F6 B2 F7 . . 109.8(4) no
F6 B2 F8 . . 110.1(4) no
F7 B2 F8 . . 108.9(4) no
F9 B3 F9 . 2_655 111.6(7) no
F9 B3 F10 . . 110.5(2) no
F9 B3 F10 . 2_655 107.8(2) no
F9 B3 F10 2_655 . 107.8(2) no
F9 B3 F10 2_655 2_655 110.5(2) no
F10 B3 F10 . 2_655 108.6(7) no
F11 B4 F11 . 3_656 180.0 no
F11 B4 F12 . . 75.6(4) no
F11 B4 F12 . 3_656 104.4(4) no
F11 B4 F13 . . 124.5(8) no
F11 B4 F13 . 3_656 55.5(8) no
F11 B4 F14 . . 77.0(5) no
F11 B4 F14 . 3_656 103.0(5) no
F11 B4 F12 3_656 . 104.4(4) no
F11 B4 F12 3_656 3_656 75.6(4) no
F11 B4 F13 3_656 . 55.5(8) no
F11 B4 F13 3_656 3_656 124.5(8) no
F11 B4 F14 3_656 . 103.0(5) no
F11 B4 F14 3_656 3_656 77.0(5) no
F12 B4 F12 . 3_656 180.0 no
F12 B4 F13 . . 68.6(7) no
F12 B4 F13 . 3_656 111.4(7) no
F12 B4 F14 . . 96.7(4) no
F12 B4 F14 . 3_656 83.3(4) no
F12 B4 F13 3_656 . 111.4(7) no
F12 B4 F13 3_656 3_656 68.6(7) no
F12 B4 F14 3_656 . 83.3(4) no
F12 B4 F14 3_656 3_656 96.7(4) no
F13 B4 F13 . 3_656 180.0 no
F13 B4 F14 . . 66.9(6) no
F13 B4 F14 . 3_656 113.1(6) no
F13 B4 F14 3_656 . 113.1(6) no
F13 B4 F14 3_656 3_656 66.9(6) no
F14 B4 F14 . 3_656 180.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . 1.937(4) yes
Co1 N2 . 1.860(4) yes
Co1 N3 . 1.946(4) yes
Co1 N4 . 1.944(4) yes
Co1 N5 . 1.857(3) yes
Co1 N6 . 1.927(4) yes
F1 B1 . 1.371(7) no
F2 B1 . 1.401(7) no
F3 B1 . 1.383(8) no
F4 B1 . 1.365(7) no
F5 B2 . 1.401(6) no
F6 B2 . 1.394(6) no
F7 B2 . 1.391(6) no
F8 B2 . 1.396(7) no
F9 B3 . 1.384(6) no
F10 B3 . 1.385(7) no
F11 F13 3_656 1.25(2) no
F11 B4 . 1.409(10) no
F12 F13 . 1.59(2) no
F12 B4 . 1.536(7) no
F13 F14 . 1.490(10) no
F13 B4 . 1.260(10) no
F14 B4 . 1.442(6) no
O1 N9 . 1.244(6) no
O2 N9 . 1.217(6) no
O3 N10 . 1.233(6) no
N1 C11 . 1.370(6) no
N1 C15 . 1.345(6) no
N2 C1 . 1.355(7) no
N2 C5 . 1.342(6) no
N3 C6 . 1.369(6) no
N3 C10 . 1.335(6) no
N4 C28 . 1.365(6) no
N4 C32 . 1.342(6) no
N5 C23 . 1.353(6) no
N5 C27 . 1.340(5) no
N6 C33 . 1.372(6) no
N6 C37 . 1.346(6) no
N7 C22 . 1.122(8) no
N8 C44 . 1.145(7) no
N9 C45 . 1.451(9) no
N10 C46 . 1.470(10) no
C1 C2 . 1.379(6) no
C1 C6 . 1.469(6) no
C2 C3 . 1.400(7) no
C2 H2 . 0.950 no
C3 C4 . 1.416(7) no
C3 C16 . 1.488(6) no
C4 C5 . 1.389(6) no
C4 H4 . 0.950 no
C5 C11 . 1.476(7) no
C6 C7 . 1.385(7) no
C7 C8 . 1.387(7) no
C7 H7 . 0.949 no
C8 C9 . 1.381(7) no
C8 H8 . 0.951 no
C9 C10 . 1.387(7) no
C9 H9 . 0.949 no
C10 H10 . 0.951 no
C11 C12 . 1.379(7) no
C12 C13 . 1.399(8) no
C12 H12 . 0.951 no
C13 C14 . 1.375(7) no
C13 H13 . 0.951 no
C14 C15 . 1.392(8) no
C14 H14 . 0.951 no
C15 H15 . 0.949 no
C16 C17 . 1.400(7) no
C16 C21 . 1.393(7) no
C17 C18 . 1.376(7) no
C17 H17 . 0.950 no
C18 C19 . 1.396(8) no
C18 H18 . 0.949 no
C19 C20 . 1.398(8) no
C19 C22 . 1.449(8) no
C20 C21 . 1.397(7) no
C20 H20 . 0.951 no
C21 H21 . 0.950 no
C23 C24 . 1.388(6) no
C23 C28 . 1.462(6) no
C24 C25 . 1.390(6) no
C24 H24 . 0.951 no
C25 C26 . 1.405(7) no
C25 C38 . 1.485(6) no
C26 C27 . 1.382(6) no
C26 H26 . 0.951 no
C27 C33 . 1.474(7) no
C28 C29 . 1.378(7) no
C29 C30 . 1.397(6) no
C29 H29 . 0.952 no
C30 C31 . 1.378(7) no
C30 H30 . 0.951 no
C31 C32 . 1.380(7) no
C31 H31 . 0.951 no
C32 H32 . 0.951 no
C33 C34 . 1.377(6) no
C34 C35 . 1.402(8) no
C34 H34 . 0.950 no
C35 C36 . 1.372(7) no
C35 H35 . 0.951 no
C36 C37 . 1.376(7) no
C36 H36 . 0.950 no
C37 H37 . 0.952 no
C38 C39 . 1.390(6) no
C38 C43 . 1.408(7) no
C39 C40 . 1.385(7) no
C39 H39 . 0.950 no
C40 C41 . 1.395(7) no
C40 H40 . 0.951 no
C41 C42 . 1.395(7) no
C41 C44 . 1.446(7) no
C42 C43 . 1.388(7) no
C42 H42 . 0.952 no
C43 H43 . 0.952 no
C45 H45A . 0.948 no
C45 H45B . 0.951 no
C45 H45C . 0.949 no
C46 H46A . 0.950 no
C46 H46A 2_655 0.950 no
C46 H46B . 0.950 no
C46 H46B 2_655 0.950 no
C46 H46C . 0.950 no
C46 H46C 2_655 0.950 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F1 C32 2.931(7) 7_656
F1 C31 3.326(7) 7_656
F1 C1 3.382(6) 7_656
F1 C6 3.481(6) 7_656
F2 C3 3.137(5) 7_656
F2 C2 3.296(6) 7_656
F2 C21 3.318(6) 4_554
F2 C30 3.354(6) 4_564
F2 C4 3.411(5) 7_656
F2 C31 3.439(6) 4_564
F2 C32 3.449(6) 7_656
F2 C20 3.457(7) 4_554
F3 C17 3.362(6) 7_656
F3 C2 3.415(6) 7_656
F4 C4 3.126(6) 4_554
F4 C12 3.439(6) 4_554
F4 C30 3.540(7) 4_564
F5 C37 3.169(6) 1_565
F5 C3 3.349(5) 1_565
F5 C7 3.401(6) 7_656
F5 C2 3.423(5) 1_565
F5 C4 3.492(6) 1_565
F5 C36 3.560(6) 1_565
F6 C7 3.202(6) 7_656
F6 C8 3.280(6) 7_656
F6 C21 3.595(5) 1_565
F7 C36 3.492(6) 1_565
F8 C37 3.179(6) 1_565
F8 C5 3.263(5) 1_565
F8 C4 3.296(5) 1_565
F8 C11 3.392(6) 1_565
F8 C12 3.551(6) 1_565
F9 C46 3.200(10) 1_545
F9 C14 3.525(7) 4_554
F12 C40 3.429(9) 1_545
F14 C44 3.250(9) 1_545
F14 C40 3.291(8) 1_545
F14 N8 3.383(8) 1_545
O1 C36 3.195(7) 1_565
O1 C35 3.280(8) 1_565
O1 C18 3.392(7) 7_656
O1 C30 3.418(8) 4_564
O2 C29 3.190(7) 4_564
O2 C13 3.197(6) 4_554
O2 C12 3.314(7) 4_554
O2 C30 3.333(7) 4_564
O3 C35 3.246(7) 1_565
N7 C13 3.130(7) 6_646
N7 C12 3.347(8) 6_646
N7 C45 3.421(9) 7_646
N8 C15 3.236(7) 3_666
N8 C28 3.434(8) 3_666
N8 C29 3.486(8) 3_666
N8 C23 3.489(8) 3_666
N8 C14 3.594(7) 3_666
C7 C9 3.462(6) 7_656
C7 C8 3.487(7) 7_656
C7 C21 3.598(7) 7_646
C8 C20 3.145(7) 7_646
C8 C8 3.199(9) 7_656
C8 C21 3.456(7) 7_646
C8 C9 3.460(6) 7_656
C8 C19 3.572(7) 7_646
C9 C22 3.464(7) 7_646
C9 C20 3.570(7) 7_646
C12 C22 3.565(8) 6_656
C17 C31 3.546(8) 6_646
C18 C36 3.500(8) 7_646
C23 C44 3.597(8) 3_666
C24 C44 3.407(8) 3_666
C24 C41 3.536(8) 3_666
C37 B2 3.578(7) 1_545
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co1 N1 C11 C5 . . . -0.1(5) no
Co1 N1 C11 C12 . . . 179.4(4) no
Co1 N1 C15 C14 . . . 179.8(4) no
Co1 N2 C1 C2 . . . -179.3(3) no
Co1 N2 C1 C6 . . . 0.8(5) no
Co1 N2 C5 C4 . . . -179.1(3) no
Co1 N2 C5 C11 . . . 2.2(5) no
Co1 N3 C6 C1 . . . -4.2(5) no
Co1 N3 C6 C7 . . . 176.3(3) no
Co1 N3 C10 C9 . . . -176.7(3) no
Co1 N4 C28 C23 . . . -4.3(5) no
Co1 N4 C28 C29 . . . 177.0(4) no
Co1 N4 C32 C31 . . . -178.8(4) no
Co1 N5 C23 C24 . . . 174.3(4) no
Co1 N5 C23 C28 . . . -3.8(5) no
Co1 N5 C27 C26 . . . -172.5(4) no
Co1 N5 C27 C33 . . . 8.2(5) no
Co1 N6 C33 C27 . . . -3.6(5) no
Co1 N6 C33 C34 . . . 179.0(4) no
Co1 N6 C37 C36 . . . 179.4(4) no
F11 F13 F12 B4 3_656 3_656 . 52.7(7) no
F11 F13 F14 B4 3_656 3_656 . -52.4(8) no
F11 F13 B4 F12 3_656 . . 53.7(7) no
F11 F13 B4 F12 3_656 . 3_656 -126.3(7) no
F11 F13 B4 F14 3_656 . . -53.9(8) no
F11 F13 B4 F14 3_656 . 3_656 126.1(8) no
F11 B4 F12 F13 . . . -136.7(8) no
F11 B4 F12 F13 . 3_656 3_656 -43.3(8) no
F11 B4 F13 F12 . . . 53.7(7) no
F11 B4 F13 F14 . . . -53.9(8) no
F11 B4 F13 F12 . 3_656 3_656 126.3(7) no
F11 B4 F13 F14 . 3_656 3_656 -126.1(8) no
F11 B4 F14 F13 . . . 136.9(8) no
F11 B4 F14 F13 . 3_656 3_656 43.1(8) no
F12 F13 F11 B4 . 3_656 . 50.3(7) no
F12 F13 F14 B4 . . . -59.1(6) no
F12 F13 B4 F14 . . . 107.6(6) no
F12 F13 B4 F14 . . 3_656 -72.4(6) no
F12 B4 F11 F13 . . 3_656 -129.2(8) no
F12 B4 F11 F13 . 3_656 . -50.8(8) no
F12 B4 F13 F14 . . . -107.6(6) no
F12 B4 F13 F14 . 3_656 3_656 -72.4(6) no
F12 B4 F14 F13 . . . 63.3(8) no
F12 B4 F14 F13 . 3_656 3_656 116.7(8) no
F13 F11 B4 F14 3_656 . . 49.7(8) no
F13 F11 B4 F14 3_656 . 3_656 -130.3(8) no
F13 F12 B4 F14 . . . -62.0(7) no
F13 F12 B4 F14 . . 3_656 118.0(7) no
F13 F14 B4 F14 . . 3_656 -81.8 no
F14 F13 F11 B4 . 3_656 . -49.1(7) no
F14 F13 F12 B4 . . . 57.8(5) no
N1 Co1 N2 C1 . . . 177.1(3) no
N1 Co1 N2 C5 . . . -1.8(3) no
N1 Co1 N3 C6 . . . 2.0(8) no
N1 Co1 N3 C10 . . . 179.3(5) no
N1 Co1 N4 C28 . . . -98.2(3) no
N1 Co1 N4 C32 . . . 79.7(4) no
N1 Co1 N5 C23 . . . 90.3(4) no
N1 Co1 N5 C27 . . . -97.8(4) no
N1 Co1 N6 C33 . . . 106.2(4) no
N1 Co1 N6 C37 . . . -72.5(4) no
N1 C11 C5 N2 . . . -1.2(5) no
N1 C11 C5 C4 . . . -179.9(4) no
N1 C11 C12 C13 . . . 0.8(7) no
N1 C15 C14 C13 . . . 0.7(7) no
N2 Co1 N1 C11 . . . 1.0(3) no
N2 Co1 N1 C15 . . . -179.5(4) no
N2 Co1 N3 C6 . . . 3.7(3) no
N2 Co1 N3 C10 . . . -179.1(4) no
N2 Co1 N4 C28 . . . 179.4(3) no
N2 Co1 N4 C32 . . . -2.7(5) no
N2 Co1 N5 C23 . . . -106(3) no
N2 Co1 N5 C27 . . . 65(3) no
N2 Co1 N6 C33 . . . -171.3(4) no
N2 Co1 N6 C37 . . . 10.0(5) no
N2 C1 C2 C3 . . . -2.1(6) no
N2 C1 C6 N3 . . . 2.3(5) no
N2 C1 C6 C7 . . . -178.2(4) no
N2 C5 C4 C3 . . . -1.0(6) no
N2 C5 C11 C12 . . . 179.2(4) no
N3 Co1 N1 C11 . . . 2.7(8) no
N3 Co1 N1 C15 . . . -177.8(5) no
N3 Co1 N2 C1 . . . -2.5(3) no
N3 Co1 N2 C5 . . . 178.6(3) no
N3 Co1 N4 C28 . . . 96.9(3) no
N3 Co1 N4 C32 . . . -85.1(4) no
N3 Co1 N5 C23 . . . -90.4(4) no
N3 Co1 N5 C27 . . . 81.5(4) no
N3 Co1 N6 C33 . . . -89.1(4) no
N3 Co1 N6 C37 . . . 92.2(4) no
N3 C6 C1 C2 . . . -177.6(4) no
N3 C6 C7 C8 . . . 1.5(7) no
N3 C10 C9 C8 . . . 0.0(7) no
N4 Co1 N1 C11 . . . -97.2(3) no
N4 Co1 N1 C15 . . . 82.3(4) no
N4 Co1 N2 C1 . . . -93.6(3) no
N4 Co1 N2 C5 . . . 87.5(3) no
N4 Co1 N3 C6 . . . 101.6(3) no
N4 Co1 N3 C10 . . . -81.1(4) no
N4 Co1 N5 C23 . . . 1.2(4) no
N4 Co1 N5 C27 . . . 173.1(4) no
N4 Co1 N6 C33 . . . 11.5(9) no
N4 Co1 N6 C37 . . . -167.2(6) no
N4 C28 C23 N5 . . . 5.1(6) no
N4 C28 C23 C24 . . . -172.7(5) no
N4 C28 C29 C30 . . . 1.3(8) no
N4 C32 C31 C30 . . . 2.8(8) no
N5 Co1 N1 C11 . . . -179.7(3) no
N5 Co1 N1 C15 . . . -0.2(4) no
N5 Co1 N2 C1 . . . 13(3) no
N5 Co1 N2 C5 . . . -165(3) no
N5 Co1 N3 C6 . . . -175.6(3) no
N5 Co1 N3 C10 . . . 1.7(4) no
N5 Co1 N4 C28 . . . 1.8(3) no
N5 Co1 N4 C32 . . . 179.8(4) no
N5 Co1 N6 C33 . . . 6.3(4) no
N5 Co1 N6 C37 . . . -172.5(5) no
N5 C23 C24 C25 . . . -2.4(7) no
N5 C23 C28 C29 . . . -176.2(5) no
N5 C27 C26 C25 . . . -1.2(7) no
N5 C27 C33 N6 . . . -2.6(6) no
N5 C27 C33 C34 . . . 174.7(5) no
N6 Co1 N1 C11 . . . 98.4(3) no
N6 Co1 N1 C15 . . . -82.1(4) no
N6 Co1 N2 C1 . . . 87.1(3) no
N6 Co1 N2 C5 . . . -91.8(3) no
N6 Co1 N3 C6 . . . -93.7(3) no
N6 Co1 N3 C10 . . . 83.5(4) no
N6 Co1 N4 C28 . . . -3.4(9) no
N6 Co1 N4 C32 . . . 174.5(6) no
N6 Co1 N5 C23 . . . 179.8(4) no
N6 Co1 N5 C27 . . . -8.3(4) no
N6 C33 C27 C26 . . . 178.2(5) no
N6 C33 C34 C35 . . . 2.2(8) no
N6 C37 C36 C35 . . . 0.7(9) no
N7 C22 C19 C18 . . . -69(6) no
N7 C22 C19 C20 . . . 105(6) no
N8 C44 C41 C40 . . . 148(17) no
N8 C44 C41 C42 . . . -30(17) no
C1 N2 C5 C4 . . . 2.1(6) no
C1 N2 C5 C11 . . . -176.7(4) no
C1 C2 C3 C4 . . . 3.0(6) no
C1 C2 C3 C16 . . . -178.1(4) no
C1 C6 N3 C10 . . . 178.3(4) no
C1 C6 C7 C8 . . . -178.0(4) no
C2 C1 N2 C5 . . . -0.5(6) no
C2 C1 C6 C7 . . . 2.0(7) no
C2 C3 C4 C5 . . . -1.5(6) no
C2 C3 C16 C17 . . . 28.6(7) no
C2 C3 C16 C21 . . . -150.7(5) no
C3 C2 C1 C6 . . . 177.7(4) no
C3 C4 C5 C11 . . . 177.5(4) no
C3 C16 C17 C18 . . . -175.9(5) no
C3 C16 C21 C20 . . . 175.9(5) no
C4 C3 C16 C17 . . . -152.5(5) no
C4 C3 C16 C21 . . . 28.2(7) no
C4 C5 C11 C12 . . . 0.6(8) no
C5 N2 C1 C6 . . . 179.7(4) no
C5 C4 C3 C16 . . . 179.6(4) no
C5 C11 N1 C15 . . . -179.7(4) no
C5 C11 C12 C13 . . . -179.6(4) no
C6 N3 C10 C9 . . . 0.5(6) no
C6 C7 C8 C9 . . . -1.0(7) no
C7 C6 N3 C10 . . . -1.3(6) no
C7 C8 C9 C10 . . . 0.3(7) no
C11 N1 C15 C14 . . . -0.7(7) no
C11 C12 C13 C14 . . . -0.8(7) no
C12 C11 N1 C15 . . . -0.1(7) no
C12 C13 C14 C15 . . . 0.0(7) no
C16 C17 C18 C19 . . . 0.5(8) no
C16 C21 C20 C19 . . . -0.3(8) no
C17 C16 C21 C20 . . . -3.4(7) no
C17 C18 C19 C20 . . . -4.3(8) no
C17 C18 C19 C22 . . . 170.5(5) no
C18 C17 C16 C21 . . . 3.4(8) no
C18 C19 C20 C21 . . . 4.2(8) no
C21 C20 C19 C22 . . . -170.4(5) no
C23 N5 C27 C26 . . . -0.9(7) no
C23 N5 C27 C33 . . . 179.9(4) no
C23 C24 C25 C26 . . . 0.4(7) no
C23 C24 C25 C38 . . . -179.1(5) no
C23 C28 N4 C32 . . . 177.6(4) no
C23 C28 C29 C30 . . . -177.3(5) no
C24 C23 N5 C27 . . . 2.7(7) no
C24 C23 C28 C29 . . . 6.0(9) no
C24 C25 C26 C27 . . . 1.4(7) no
C24 C25 C38 C39 . . . 22.2(8) no
C24 C25 C38 C43 . . . -158.1(5) no
C25 C24 C23 C28 . . . 175.3(5) no
C25 C26 C27 C33 . . . 177.9(5) no
C25 C38 C39 C40 . . . -179.8(5) no
C25 C38 C43 C42 . . . -179.4(5) no
C26 C25 C38 C39 . . . -157.2(5) no
C26 C25 C38 C43 . . . 22.4(8) no
C26 C27 C33 C34 . . . -4.5(9) no
C27 N5 C23 C28 . . . -175.4(4) no
C27 C26 C25 C38 . . . -179.1(5) no
C27 C33 N6 C37 . . . 175.2(5) no
C27 C33 C34 C35 . . . -174.9(5) no
C28 N4 C32 C31 . . . -1.0(8) no
C28 C29 C30 C31 . . . 0.5(8) no
C29 C28 N4 C32 . . . -1.1(7) no
C29 C30 C31 C32 . . . -2.5(8) no
C33 N6 C37 C36 . . . 0.7(8) no
C33 C34 C35 C36 . . . -0.7(9) no
C34 C33 N6 C37 . . . -2.2(8) no
C34 C35 C36 C37 . . . -0.6(9) no
C38 C39 C40 C41 . . . -2.0(9) no
C38 C43 C42 C41 . . . 0.2(9) no
C39 C38 C43 C42 . . . 0.3(9) no
C39 C40 C41 C42 . . . 2.5(9) no
C39 C40 C41 C44 . . . -176.8(6) no
C40 C39 C38 C43 . . . 0.6(8) no
C40 C41 C42 C43 . . . -1.6(9) no
C43 C42 C41 C44 . . . 177.6(6) no
C43 C42 C41 C44 . . . 177.6(6) no
