#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/36/2223618.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_2223618
loop_
_publ_author_name
'Nakashima, Kouichi'
'Kawame, Naoyuki'
'Kawamura, Yoshiko'
'Tamada, Osamu'
'Yamauchi, Jun'
_publ_section_title
;
 Bis(2,3,5-triphenyltetrazolium) tetrathiocyanatocobaltate(II)
;
_journal_coeditor_code           BT5038
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1406
_journal_page_last               m1407
_journal_paper_doi               10.1107/S1600536809041464
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C19 H15 N4)2 [Co (N C S)4]'
_chemical_formula_moiety         '2(C19 H15 N4 +), C4 Co N4 S4 -'
_chemical_formula_sum            'C42 H30 Co N12 S4'
_chemical_formula_weight         889.99
_chemical_name_common
;
Bis(2,3,5-triphenyltetrazolium) tetrathiocyanatocobaltate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.810(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5667(2)
_cell_length_b                   49.7156(11)
_cell_length_c                   18.9036(7)
_cell_measurement_reflns_used    14264
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.38
_cell_volume                     8767.0(4)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997) and SORTAV (Blessing, 1987;
Blessing & Langs, 1987)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonus KappaCCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63412
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(WinGX routine Gaussian; Farrugia, 1999; Coppens et al.,
1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         15338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+4.6897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                8769
_reflns_number_total             15338
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223618
_cod_database_fobs_code          2223618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1A 0.94227(6) 0.076490(10) 0.74245(3) 0.07538(16) Uani d . 1 . .
N N1A 1.0728(4) 0.10017(8) 0.70699(19) 0.1034(12) Uani d . 1 . .
N N2A 0.8771(4) 0.05015(7) 0.66646(17) 0.0869(10) Uani d . 1 . .
N N3A 0.7998(4) 0.10109(7) 0.76653(17) 0.0867(10) Uani d . 1 . .
N N4A 1.0305(4) 0.05694(7) 0.83052(18) 0.0866(10) Uani d . 1 . .
N N5A 0.7775(3) 0.07169(5) 0.44237(14) 0.0607(7) Uani d . 1 . .
N N6A 0.7174(3) 0.07705(6) 0.49722(14) 0.0641(7) Uani d . 1 . .
N N7A 0.5852(3) 0.04677(6) 0.42437(14) 0.0664(7) Uani d . 1 . .
N N8A 0.6983(3) 0.05331(6) 0.39903(14) 0.0617(7) Uani d . 1 . .
N N9A 1.0664(3) 0.07658(6) 0.06199(15) 0.0618(7) Uani d . 1 . .
N N10A 0.9543(3) 0.08134(5) 0.00899(14) 0.0618(7) Uani d . 1 . .
N N11A 0.9103(3) 0.04605(6) 0.07406(14) 0.0642(7) Uani d . 1 . .
N N12A 1.0394(3) 0.05548(6) 0.10107(14) 0.0622(7) Uani d . 1 . .
S S1A 1.1939(2) 0.14454(3) 0.66008(9) 0.1625(7) Uani d . 1 . .
S S2A 0.85502(14) 0.01430(2) 0.55196(6) 0.0980(4) Uani d . 1 . .
S S3A 0.66767(12) 0.14517(2) 0.81374(6) 0.0892(3) Uani d . 1 . .
S S4A 1.12201(12) 0.02510(2) 0.95227(5) 0.0796(3) Uani d . 1 . .
C C1A 1.1245(5) 0.11889(9) 0.6873(2) 0.0859(12) Uani d . 1 . .
C C2A 0.8677(4) 0.03516(8) 0.6186(2) 0.0741(10) Uani d . 1 . .
C C3A 0.7437(4) 0.11957(8) 0.78632(19) 0.0719(10) Uani d . 1 . .
C C4A 1.0694(4) 0.04375(7) 0.8822(2) 0.0673(9) Uani d . 1 . .
C C5A 0.6001(4) 0.06141(7) 0.48595(17) 0.0613(9) Uani d . 1 . .
C C6A 0.9131(4) 0.08306(7) 0.43634(17) 0.0610(9) Uani d . 1 . .
C C7A 1.0147(4) 0.08572(8) 0.49989(19) 0.0796(11) Uani d . 1 . .
H H7A 0.9961 0.0801 0.5439 0.095 Uiso calc R 1 . .
C C8A 1.1448(5) 0.09691(9) 0.4966(2) 0.0931(13) Uani d . 1 . .
H H8A 1.2141 0.0994 0.5391 0.112 Uiso calc R 1 . .
C C9A 1.1733(4) 0.10437(8) 0.4314(2) 0.0839(11) Uani d . 1 . .
H H9A 1.2628 0.1113 0.4296 0.101 Uiso calc R 1 . .
C C10A 1.0706(5) 0.10161(8) 0.3693(2) 0.0815(11) Uani d . 1 . .
H H10A 1.0903 0.1068 0.3253 0.098 Uiso calc R 1 . .
C C11A 0.9368(4) 0.09110(7) 0.37079(18) 0.0732(10) Uani d . 1 . .
H H11A 0.8657 0.0896 0.3286 0.088 Uiso calc R 1 . .
C C12A 0.5064(4) 0.05921(8) 0.53656(18) 0.0690(9) Uani d . 1 . .
C C13A 0.4026(5) 0.03948(9) 0.5285(2) 0.0947(13) Uani d . 1 . .
H H13A 0.3887 0.028 0.4888 0.114 Uiso calc R 1 . .
C C14A 0.3194(6) 0.03679(10) 0.5791(3) 0.1175(16) Uani d . 1 . .
H H14A 0.2491 0.0235 0.5733 0.141 Uiso calc R 1 . .
C C15A 0.3400(6) 0.05363(11) 0.6381(3) 0.1107(15) Uani d . 1 . .
H H15A 0.2848 0.0516 0.6725 0.133 Uiso calc R 1 . .
C C16A 0.4417(5) 0.07340(11) 0.6463(2) 0.1043(15) Uani d . 1 . .
H H16A 0.4541 0.085 0.6858 0.125 Uiso calc R 1 . .
C C17A 0.5258(4) 0.07622(9) 0.5964(2) 0.0866(12) Uani d . 1 . .
H H17A 0.5958 0.0895 0.6026 0.104 Uiso calc R 1 . .
C C18A 0.7328(4) 0.04081(7) 0.33545(17) 0.0611(9) Uani d . 1 . .
C C19A 0.8543(4) 0.02553(7) 0.34416(19) 0.0728(10) Uani d . 1 . .
H H19A 0.9156 0.0236 0.3895 0.087 Uiso calc R 1 . .
C C20A 0.8829(4) 0.01316(8) 0.2838(2) 0.0820(11) Uani d . 1 . .
H H20A 0.965 0.0027 0.2882 0.098 Uiso calc R 1 . .
C C21A 0.7919(5) 0.01608(8) 0.2174(2) 0.0824(11) Uani d . 1 . .
H H21A 0.812 0.0075 0.177 0.099 Uiso calc R 1 . .
C C22A 0.6722(5) 0.03150(9) 0.2104(2) 0.0957(13) Uani d . 1 . .
H H22A 0.6112 0.0335 0.165 0.115 Uiso calc R 1 . .
C C23A 0.6399(4) 0.04424(8) 0.26987(19) 0.0861(12) Uani d . 1 . .
H H23A 0.558 0.0548 0.2654 0.103 Uiso calc R 1 . .
C C24A 0.8593(4) 0.06210(7) 0.01706(17) 0.0584(8) Uani d . 1 . .
C C25A 1.1996(4) 0.09142(8) 0.07227(17) 0.0641(9) Uani d . 1 . .
C C26A 1.1920(4) 0.11882(8) 0.07591(18) 0.0715(10) Uani d . 1 . .
H H26A 1.1053 0.1275 0.0742 0.086 Uiso calc R 1 . .
C C27A 1.3182(5) 0.13309(8) 0.0822(2) 0.0842(11) Uani d . 1 . .
H H27A 1.3172 0.1518 0.0851 0.101 Uiso calc R 1 . .
C C28A 1.4449(5) 0.11987(10) 0.0841(2) 0.0972(13) Uani d . 1 . .
H H28A 1.5291 0.1297 0.0883 0.117 Uiso calc R 1 . .
C C29A 1.4487(5) 0.09242(10) 0.0798(3) 0.1035(14) Uani d . 1 . .
H H29A 1.5354 0.0837 0.0814 0.124 Uiso calc R 1 . .
C C30A 1.3239(4) 0.07752(8) 0.0732(2) 0.0878(12) Uani d . 1 . .
H H30A 1.3244 0.0589 0.0695 0.105 Uiso calc R 1 . .
C C31A 0.7202(3) 0.05817(7) -0.03147(17) 0.0602(8) Uani d . 1 . .
C C32A 0.6403(4) 0.03584(8) -0.0238(2) 0.0900(12) Uani d . 1 . .
H H32A 0.6745 0.0235 0.013 0.108 Uiso calc R 1 . .
C C33A 0.5097(5) 0.03171(10) -0.0704(3) 0.1140(16) Uani d . 1 . .
H H33A 0.4557 0.0166 -0.0649 0.137 Uiso calc R 1 . .
C C34A 0.4588(4) 0.04958(10) -0.1247(2) 0.0984(14) Uani d . 1 . .
H H34A 0.3711 0.0466 -0.1565 0.118 Uiso calc R 1 . .
C C35A 0.5366(5) 0.07175(10) -0.1319(2) 0.0952(13) Uani d . 1 . .
H H35A 0.5016 0.084 -0.1688 0.114 Uiso calc R 1 . .
C C36A 0.6671(4) 0.07632(8) -0.0853(2) 0.0854(12) Uani d . 1 . .
H H36A 0.7191 0.0917 -0.0904 0.102 Uiso calc R 1 . .
C C37A 1.1342(4) 0.04383(8) 0.16388(18) 0.0668(9) Uani d . 1 . .
C C38A 1.1814(4) 0.05895(9) 0.2245(2) 0.0909(12) Uani d . 1 . .
H H38A 1.1594 0.0772 0.2251 0.109 Uiso calc R 1 . .
C C39A 1.2629(5) 0.04651(12) 0.2850(2) 0.1101(16) Uani d . 1 . .
H H39A 1.2955 0.0564 0.3272 0.132 Uiso calc R 1 . .
C C40A 1.2959(5) 0.01991(12) 0.2835(3) 0.1056(15) Uani d . 1 . .
H H40A 1.3509 0.0118 0.3247 0.127 Uiso calc R 1 . .
C C41A 1.2488(5) 0.00504(9) 0.2219(3) 0.0997(14) Uani d . 1 . .
H H41A 1.2725 -0.0131 0.2212 0.12 Uiso calc R 1 . .
C C42A 1.1657(4) 0.01702(9) 0.1607(2) 0.0838(11) Uani d . 1 . .
H H42A 1.1323 0.0071 0.1185 0.101 Uiso calc R 1 . .
Co Co1B 0.19828(6) 0.172990(10) 0.23657(2) 0.07351(16) Uani d . 1 . .
N N1B 0.3640(4) 0.14947(8) 0.26138(19) 0.1087(12) Uani d . 1 . .
N N2B 0.2309(4) 0.19870(7) 0.31647(17) 0.0858(10) Uani d . 1 . .
N N3B 0.0327(4) 0.14898(7) 0.22109(17) 0.0869(10) Uani d . 1 . .
N N4B 0.1743(3) 0.19403(7) 0.14799(17) 0.0831(9) Uani d . 1 . .
N N5B 0.3353(3) 0.17748(5) 0.53597(14) 0.0593(7) Uani d . 1 . .
N N6B 0.2251(3) 0.17185(5) 0.48320(14) 0.0620(7) Uani d . 1 . .
N N7B 0.1622(3) 0.20269(5) 0.55616(14) 0.0633(7) Uani d . 1 . .
N N8B 0.2977(3) 0.19635(5) 0.57947(14) 0.0607(7) Uani d . 1 . .
N N9B 0.9743(3) 0.17873(6) 0.91658(14) 0.0619(7) Uani d . 1 . .
N N10B 0.9168(3) 0.17294(5) 0.97168(14) 0.0610(7) Uani d . 1 . .
N N11B 0.8028(3) 0.20800(6) 0.90980(14) 0.0634(7) Uani d . 1 . .
N N12B 0.9059(3) 0.19945(6) 0.87930(14) 0.0619(7) Uani d . 1 . .
S S1B 0.5377(2) 0.10818(3) 0.31845(10) 0.1738(8) Uani d . 1 . .
S S2B 0.34229(13) 0.23541(2) 0.42447(5) 0.0870(3) Uani d . 1 . .
S S3B -0.15156(12) 0.10669(2) 0.17005(6) 0.0927(3) Uani d . 1 . .
S S4B 0.11865(11) 0.22971(2) 0.03283(5) 0.0762(3) Uani d . 1 . .
C C1B 0.4375(4) 0.13202(9) 0.2852(2) 0.0824(11) Uani d . 1 . .
C C2B 0.2796(4) 0.21418(8) 0.36141(19) 0.0684(9) Uani d . 1 . .
C C3B -0.0449(4) 0.13123(8) 0.19918(18) 0.0698(10) Uani d . 1 . .
C C4B 0.1496(4) 0.20888(7) 0.09917(19) 0.0644(9) Uani d . 1 . .
C C5B 0.1193(4) 0.18782(7) 0.49594(17) 0.0594(8) Uani d . 1 . .
C C6B 0.4748(4) 0.16533(6) 0.54337(18) 0.0599(8) Uani d . 1 . .
C C7B 0.5205(4) 0.16040(7) 0.48042(19) 0.0736(10) Uani d . 1 . .
H H7B 0.4632 0.1648 0.4354 0.088 Uiso calc R 1 . .
C C8B 0.6532(5) 0.14877(8) 0.4859(2) 0.0868(12) Uani d . 1 . .
H H8B 0.6852 0.1449 0.4441 0.104 Uiso calc R 1 . .
C C9B 0.7384(4) 0.14283(8) 0.5523(2) 0.0843(11) Uani d . 1 . .
H H9B 0.8292 0.1356 0.5554 0.101 Uiso calc R 1 . .
C C10B 0.6899(5) 0.14756(8) 0.6142(2) 0.0842(11) Uani d . 1 . .
H H10B 0.7479 0.1433 0.6592 0.101 Uiso calc R 1 . .
C C11B 0.5555(4) 0.15854(7) 0.61034(19) 0.0755(10) Uani d . 1 . .
H H11B 0.5209 0.1612 0.652 0.091 Uiso calc R 1 . .
C C12B -0.0230(4) 0.18965(7) 0.44848(18) 0.0665(9) Uani d . 1 . .
C C13B -0.1201(4) 0.20869(8) 0.4618(2) 0.0794(11) Uani d . 1 . .
H H13B -0.0954 0.2199 0.502 0.095 Uiso calc R 1 . .
C C14B -0.2533(5) 0.21099(9) 0.4156(3) 0.0942(13) Uani d . 1 . .
H H14B -0.3184 0.2237 0.4247 0.113 Uiso calc R 1 . .
C C15B -0.2892(5) 0.19444(11) 0.3562(3) 0.0989(14) Uani d . 1 . .
H H15B -0.3787 0.1961 0.3249 0.119 Uiso calc R 1 . .
C C16B -0.1938(5) 0.17546(11) 0.3427(2) 0.1022(14) Uani d . 1 . .
H H16B -0.2192 0.1642 0.3025 0.123 Uiso calc R 1 . .
C C17B -0.0612(4) 0.17310(8) 0.3883(2) 0.0844(11) Uani d . 1 . .
H H17B 0.0033 0.1603 0.3789 0.101 Uiso calc R 1 . .
C C18B 0.3902(4) 0.20985(7) 0.63978(18) 0.0647(9) Uani d . 1 . .
C C19B 0.5086(4) 0.22298(8) 0.6285(2) 0.0830(11) Uani d . 1 . .
H H19B 0.5332 0.2226 0.5836 0.1 Uiso calc R 1 . .
C C20B 0.5915(5) 0.23697(9) 0.6872(3) 0.1005(14) Uani d . 1 . .
H H20B 0.6732 0.2462 0.682 0.121 Uiso calc R 1 . .
C C21B 0.5516(6) 0.23708(9) 0.7526(3) 0.1071(16) Uani d . 1 . .
H H21B 0.6076 0.2462 0.7917 0.129 Uiso calc R 1 . .
C C22B 0.4327(6) 0.22416(11) 0.7611(2) 0.1180(17) Uani d . 1 . .
H H22B 0.4069 0.2248 0.8057 0.142 Uiso calc R 1 . .
C C23B 0.3488(5) 0.21001(9) 0.7050(2) 0.0963(13) Uani d . 1 . .
H H23B 0.2672 0.2009 0.7109 0.116 Uiso calc R 1 . .
C C24B 0.8121(4) 0.19133(7) 0.96704(17) 0.0596(8) Uani d . 1 . .
C C25B 1.0967(4) 0.16456(8) 0.90157(17) 0.0640(9) Uani d . 1 . .
C C26B 1.0888(4) 0.13711(8) 0.89661(18) 0.0727(10) Uani d . 1 . .
H H26B 1.0064 0.128 0.9012 0.087 Uiso calc R 1 . .
C C27B 1.2070(5) 0.12342(9) 0.8846(2) 0.0856(11) Uani d . 1 . .
H H27B 1.2053 0.1048 0.8814 0.103 Uiso calc R 1 . .
C C28B 1.3261(5) 0.13732(10) 0.8776(2) 0.0997(14) Uani d . 1 . .
H H28B 1.4046 0.128 0.8685 0.12 Uiso calc R 1 . .
C C29B 1.3320(5) 0.16471(10) 0.8836(3) 0.1021(14) Uani d . 1 . .
H H29B 1.4147 0.1738 0.8792 0.123 Uiso calc R 1 . .
C C30B 1.2156(4) 0.17911(8) 0.8962(2) 0.0840(11) Uani d . 1 . .
H H30B 1.2182 0.1977 0.9007 0.101 Uiso calc R 1 . .
C C31B 0.7199(3) 0.19342(7) 1.01871(17) 0.0590(8) Uani d . 1 . .
C C32B 0.5990(4) 0.20932(7) 1.00437(19) 0.0739(10) Uani d . 1 . .
H H32B 0.576 0.2191 0.9615 0.089 Uiso calc R 1 . .
C C33B 0.5121(4) 0.21075(8) 1.0533(2) 0.0851(11) Uani d . 1 . .
H H33B 0.4304 0.2215 1.0432 0.102 Uiso calc R 1 . .
C C34B 0.5453(4) 0.19646(8) 1.1167(2) 0.0789(11) Uani d . 1 . .
H H34B 0.4866 0.1975 1.1498 0.095 Uiso calc R 1 . .
C C35B 0.6651(5) 0.18076(9) 1.1310(2) 0.0888(12) Uani d . 1 . .
H H35B 0.6878 0.1711 1.1741 0.107 Uiso calc R 1 . .
C C36B 0.7530(4) 0.17897(8) 1.08248(19) 0.0826(11) Uani d . 1 . .
H H36B 0.8341 0.1681 1.0927 0.099 Uiso calc R 1 . .
C C37B 0.9353(4) 0.21091(8) 0.81351(17) 0.0656(9) Uani d . 1 . .
C C38B 0.9292(4) 0.19484(8) 0.75467(19) 0.0820(11) Uani d . 1 . .
H H38B 0.9093 0.1766 0.7567 0.098 Uiso calc R 1 . .
C C39B 0.9533(5) 0.20622(10) 0.6918(2) 0.0971(13) Uani d . 1 . .
H H39B 0.9494 0.1956 0.6508 0.117 Uiso calc R 1 . .
C C40B 0.9828(5) 0.23300(11) 0.6900(2) 0.1014(15) Uani d . 1 . .
H H40B 0.9997 0.2405 0.6477 0.122 Uiso calc R 1 . .
C C41B 0.9880(5) 0.24903(10) 0.7497(2) 0.0988(14) Uani d . 1 . .
H H41B 1.0075 0.2673 0.7476 0.119 Uiso calc R 1 . .
C C42B 0.9641(4) 0.23788(9) 0.8132(2) 0.0839(11) Uani d . 1 . .
H H42B 0.9676 0.2484 0.8542 0.101 Uiso calc R 1 . .
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 0 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1A Co1A N2A . . 106.23(14) .
N1A Co1A N3A . . 103.62(15) .
N1A Co1A N4A . . 114.03(16) .
N2A Co1A N3A . . 117.86(14) .
N2A Co1A N4A . . 107.62(13) .
N3A Co1A N4A . . 107.73(13) .
C1A N1A Co1A . . 162.9(4) ?
C2A N2A Co1A . . 165.2(4) ?
C3A N3A Co1A . . 163.7(3) ?
C4A N4A Co1A . . 172.6(3) ?
N6A N5A N8A . . 109.3(3) ?
N6A N5A C6A . . 122.6(3) ?
N8A N5A C6A . . 127.9(3) ?
N5A N6A C5A . . 104.7(3) ?
N8A N7A C5A . . 104.0(3) ?
N7A N8A N5A . . 110.1(3) ?
N7A N8A C18A . . 123.4(3) ?
N5A N8A C18A . . 126.4(3) ?
N10A N9A N12A . . 109.6(3) ?
N10A N9A C25A . . 123.7(3) ?
N12A N9A C25A . . 126.6(3) ?
N9A N10A C24A . . 104.0(3) ?
N12A N11A C24A . . 104.0(3) ?
N11A N12A N9A . . 110.1(3) ?
N11A N12A C37A . . 122.7(3) ?
N9A N12A C37A . . 127.1(3) ?
N1A C1A S1A . . 179.5(5) ?
N2A C2A S2A . . 179.9(4) ?
N3A C3A S3A . . 179.5(4) ?
N4A C4A S4A . . 178.9(3) ?
N6A C5A N7A . . 111.9(3) ?
N6A C5A C12A . . 123.7(3) ?
N7A C5A C12A . . 124.3(3) ?
C11A C6A C7A . . 122.5(4) ?
C11A C6A N5A . . 121.3(3) ?
C7A C6A N5A . . 116.3(3) ?
C6A C7A C8A . . 118.1(4) ?
C6A C7A H7A . . 121 ?
C8A C7A H7A . . 121 ?
C9A C8A C7A . . 120.8(4) ?
C9A C8A H8A . . 119.6 ?
C7A C8A H8A . . 119.6 ?
C10A C9A C8A . . 119.9(4) ?
C10A C9A H9A . . 120 ?
C8A C9A H9A . . 120 ?
C9A C10A C11A . . 120.9(4) ?
C9A C10A H10A . . 119.6 ?
C11A C10A H10A . . 119.6 ?
C6A C11A C10A . . 117.8(3) ?
C6A C11A H11A . . 121.1 ?
C10A C11A H11A . . 121.1 ?
C13A C12A C17A . . 119.0(4) ?
C13A C12A C5A . . 121.0(3) ?
C17A C12A C5A . . 119.9(4) ?
C12A C13A C14A . . 120.2(4) ?
C12A C13A H13A . . 119.9 ?
C14A C13A H13A . . 119.9 ?
C15A C14A C13A . . 120.1(5) ?
C15A C14A H14A . . 119.9 ?
C13A C14A H14A . . 119.9 ?
C16A C15A C14A . . 120.1(4) ?
C16A C15A H15A . . 120 ?
C14A C15A H15A . . 120 ?
C15A C16A C17A . . 120.3(4) ?
C15A C16A H16A . . 119.8 ?
C17A C16A H16A . . 119.8 ?
C16A C17A C12A . . 120.2(4) ?
C16A C17A H17A . . 119.9 ?
C12A C17A H17A . . 119.9 ?
C23A C18A C19A . . 122.9(3) ?
C23A C18A N8A . . 118.4(3) ?
C19A C18A N8A . . 118.7(3) ?
C18A C19A C20A . . 117.9(3) ?
C18A C19A H19A . . 121 ?
C20A C19A H19A . . 121 ?
C21A C20A C19A . . 120.7(4) ?
C21A C20A H20A . . 119.7 ?
C19A C20A H20A . . 119.7 ?
C22A C21A C20A . . 120.0(4) ?
C22A C21A H21A . . 120 ?
C20A C21A H21A . . 120 ?
C21A C22A C23A . . 120.9(4) ?
C21A C22A H22A . . 119.5 ?
C23A C22A H22A . . 119.5 ?
C18A C23A C22A . . 117.5(4) ?
C18A C23A H23A . . 121.2 ?
C22A C23A H23A . . 121.2 ?
N11A C24A N10A . . 112.2(3) ?
N11A C24A C31A . . 123.1(3) ?
N10A C24A C31A . . 124.7(3) ?
C26A C25A C30A . . 123.9(3) ?
C26A C25A N9A . . 117.4(3) ?
C30A C25A N9A . . 118.6(3) ?
C25A C26A C27A . . 117.4(4) ?
C25A C26A H26A . . 121.3 ?
C27A C26A H26A . . 121.3 ?
C28A C27A C26A . . 120.4(4) ?
C28A C27A H27A . . 119.8 ?
C26A C27A H27A . . 119.8 ?
C29A C28A C27A . . 120.8(4) ?
C29A C28A H28A . . 119.6 ?
C27A C28A H28A . . 119.6 ?
C28A C29A C30A . . 120.3(4) ?
C28A C29A H29A . . 119.9 ?
C30A C29A H29A . . 119.9 ?
C25A C30A C29A . . 117.3(4) ?
C25A C30A H30A . . 121.4 ?
C29A C30A H30A . . 121.4 ?
C36A C31A C32A . . 119.1(3) ?
C36A C31A C24A . . 121.2(3) ?
C32A C31A C24A . . 119.7(3) ?
C31A C32A C33A . . 120.0(4) ?
C31A C32A H32A . . 120 ?
C33A C32A H32A . . 120 ?
C34A C33A C32A . . 120.5(4) ?
C34A C33A H33A . . 119.8 ?
C32A C33A H33A . . 119.8 ?
C35A C34A C33A . . 119.7(4) ?
C35A C34A H34A . . 120.2 ?
C33A C34A H34A . . 120.2 ?
C34A C35A C36A . . 120.6(4) ?
C34A C35A H35A . . 119.7 ?
C36A C35A H35A . . 119.7 ?
C31A C36A C35A . . 120.1(4) ?
C31A C36A H36A . . 120 ?
C35A C36A H36A . . 120 ?
C38A C37A C42A . . 122.6(4) ?
C38A C37A N12A . . 120.1(4) ?
C42A C37A N12A . . 117.2(3) ?
C37A C38A C39A . . 118.1(4) ?
C37A C38A H38A . . 120.9 ?
C39A C38A H38A . . 120.9 ?
C40A C39A C38A . . 120.6(4) ?
C40A C39A H39A . . 119.7 ?
C38A C39A H39A . . 119.7 ?
C39A C40A C41A . . 120.5(4) ?
C39A C40A H40A . . 119.7 ?
C41A C40A H40A . . 119.7 ?
C40A C41A C42A . . 119.9(4) ?
C40A C41A H41A . . 120.1 ?
C42A C41A H41A . . 120.1 ?
C37A C42A C41A . . 118.2(4) ?
C37A C42A H42A . . 120.9 ?
C41A C42A H42A . . 120.9 ?
N1B Co1B N2B . . 103.04(14) .
N1B Co1B N3B . . 105.05(16) .
N1B Co1B N4B . . 117.79(15) .
N2B Co1B N3B . . 120.13(14) .
N2B Co1B N4B . . 106.41(13) .
N3B Co1B N4B . . 105.23(13) .
C1B N1B Co1B . . 161.7(4) ?
C2B N2B Co1B . . 165.4(3) ?
C3B N3B Co1B . . 161.0(3) ?
C4B N4B Co1B . . 171.2(3) ?
N6B N5B N8B . . 109.5(3) ?
N6B N5B C6B . . 123.7(3) ?
N8B N5B C6B . . 126.8(3) ?
N5B N6B C5B . . 104.3(3) ?
N8B N7B C5B . . 104.2(3) ?
N7B N8B N5B . . 109.9(3) ?
N7B N8B C18B . . 122.7(3) ?
N5B N8B C18B . . 127.2(3) ?
N10B N9B N12B . . 110.2(3) ?
N10B N9B C25B . . 123.3(3) ?
N12B N9B C25B . . 126.5(3) ?
N9B N10B C24B . . 103.7(3) ?
N12B N11B C24B . . 103.3(3) ?
N11B N12B N9B . . 110.1(2) ?
N11B N12B C37B . . 123.6(3) ?
N9B N12B C37B . . 126.2(3) ?
N1B C1B S1B . . 179.4(4) ?
N2B C2B S2B . . 178.2(4) ?
N3B C3B S3B . . 179.3(4) ?
N4B C4B S4B . . 178.7(4) ?
N7B C5B N6B . . 112.0(3) ?
N7B C5B C12B . . 123.7(3) ?
N6B C5B C12B . . 124.2(3) ?
C11B C6B C7B . . 122.2(3) ?
C11B C6B N5B . . 120.8(3) ?
C7B C6B N5B . . 117.0(3) ?
C6B C7B C8B . . 118.2(4) ?
C6B C7B H7B . . 120.9 ?
C8B C7B H7B . . 120.9 ?
C9B C8B C7B . . 120.8(4) ?
C9B C8B H8B . . 119.6 ?
C7B C8B H8B . . 119.6 ?
C8B C9B C10B . . 120.0(4) ?
C8B C9B H9B . . 120 ?
C10B C9B H9B . . 120 ?
C9B C10B C11B . . 120.5(4) ?
C9B C10B H10B . . 119.7 ?
C11B C10B H10B . . 119.7 ?
C6B C11B C10B . . 118.2(3) ?
C6B C11B H11B . . 120.9 ?
C10B C11B H11B . . 120.9 ?
C17B C12B C13B . . 119.2(4) ?
C17B C12B C5B . . 120.6(4) ?
C13B C12B C5B . . 120.2(3) ?
C14B C13B C12B . . 120.2(4) ?
C14B C13B H13B . . 119.9 ?
C12B C13B H13B . . 119.9 ?
C15B C14B C13B . . 119.7(4) ?
C15B C14B H14B . . 120.1 ?
C13B C14B H14B . . 120.1 ?
C14B C15B C16B . . 120.5(4) ?
C14B C15B H15B . . 119.8 ?
C16B C15B H15B . . 119.8 ?
C17B C16B C15B . . 120.1(4) ?
C17B C16B H16B . . 120 ?
C15B C16B H16B . . 120 ?
C16B C17B C12B . . 120.3(4) ?
C16B C17B H17B . . 119.9 ?
C12B C17B H17B . . 119.9 ?
C19B C18B C23B . . 123.4(4) ?
C19B C18B N8B . . 118.9(3) ?
C23B C18B N8B . . 117.5(3) ?
C18B C19B C20B . . 117.3(4) ?
C18B C19B H19B . . 121.4 ?
C20B C19B H19B . . 121.4 ?
C21B C20B C19B . . 119.7(4) ?
C21B C20B H20B . . 120.2 ?
C19B C20B H20B . . 120.2 ?
C22B C21B C20B . . 121.1(4) ?
C22B C21B H21B . . 119.5 ?
C20B C21B H21B . . 119.5 ?
C21B C22B C23B . . 121.1(5) ?
C21B C22B H22B . . 119.4 ?
C23B C22B H22B . . 119.4 ?
C22B C23B C18B . . 117.4(4) ?
C22B C23B H23B . . 121.3 ?
C18B C23B H23B . . 121.3 ?
N10B C24B N11B . . 112.7(3) ?
N10B C24B C31B . . 123.9(3) ?
N11B C24B C31B . . 123.5(3) ?
C26B C25B C30B . . 123.7(3) ?
C26B C25B N9B . . 117.6(3) ?
C30B C25B N9B . . 118.6(3) ?
C25B C26B C27B . . 117.9(4) ?
C25B C26B H26B . . 121 ?
C27B C26B H26B . . 121 ?
C28B C27B C26B . . 119.9(4) ?
C28B C27B H27B . . 120 ?
C26B C27B H27B . . 120 ?
C27B C28B C29B . . 121.1(4) ?
C27B C28B H28B . . 119.5 ?
C29B C28B H28B . . 119.5 ?
C28B C29B C30B . . 120.5(4) ?
C28B C29B H29B . . 119.7 ?
C30B C29B H29B . . 119.7 ?
C25B C30B C29B . . 116.8(4) ?
C25B C30B H30B . . 121.6 ?
C29B C30B H30B . . 121.6 ?
C32B C31B C36B . . 119.4(3) ?
C32B C31B C24B . . 121.1(3) ?
C36B C31B C24B . . 119.5(3) ?
C33B C32B C31B . . 120.3(3) ?
C33B C32B H32B . . 119.9 ?
C31B C32B H32B . . 119.9 ?
C34B C33B C32B . . 120.3(4) ?
C34B C33B H33B . . 119.8 ?
C32B C33B H33B . . 119.8 ?
C35B C34B C33B . . 119.5(3) ?
C35B C34B H34B . . 120.3 ?
C33B C34B H34B . . 120.3 ?
C34B C35B C36B . . 121.1(4) ?
C34B C35B H35B . . 119.5 ?
C36B C35B H35B . . 119.5 ?
C35B C36B C31B . . 119.5(4) ?
C35B C36B H36B . . 120.3 ?
C31B C36B H36B . . 120.3 ?
C38B C37B C42B . . 122.9(3) ?
C38B C37B N12B . . 119.3(3) ?
C42B C37B N12B . . 117.8(3) ?
C37B C38B C39B . . 118.6(4) ?
C37B C38B H38B . . 120.7 ?
C39B C38B H38B . . 120.7 ?
C40B C39B C38B . . 119.8(4) ?
C40B C39B H39B . . 120.1 ?
C38B C39B H39B . . 120.1 ?
C39B C40B C41B . . 121.1(4) ?
C39B C40B H40B . . 119.5 ?
C41B C40B H40B . . 119.5 ?
C40B C41B C42B . . 119.7(4) ?
C40B C41B H41B . . 120.1 ?
C42B C41B H41B . . 120.1 ?
C37B C42B C41B . . 117.9(4) ?
C37B C42B H42B . . 121 ?
C41B C42B H42B . . 121 ?
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
Co1A N1A . 1.940(4) .
Co1A N2A . 1.942(4) .
Co1A N3A . 1.958(4) .
Co1A N4A . 1.951(4) .
N1A C1A . 1.154(4) ?
N2A C2A . 1.160(4) ?
N3A C3A . 1.167(4) ?
N4A C4A . 1.167(4) ?
N5A N6A . 1.319(3) ?
N5A N8A . 1.344(3) ?
N5A C6A . 1.443(4) ?
N6A C5A . 1.343(4) ?
N7A N8A . 1.317(3) ?
N7A C5A . 1.353(4) ?
N8A C18A . 1.455(4) ?
N9A N10A . 1.317(3) ?
N9A N12A . 1.341(3) ?
N9A C25A . 1.448(4) ?
N10A C24A . 1.351(4) ?
N11A N12A . 1.314(3) ?
N11A C24A . 1.342(4) ?
N12A C37A . 1.446(4) ?
S1A C1A . 1.575(5) ?
S2A C2A . 1.615(4) ?
S3A C3A . 1.608(4) ?
S4A C4A . 1.603(4) ?
C5A C12A . 1.453(5) ?
C6A C11A . 1.368(4) ?
C6A C7A . 1.374(5) ?
C7A C8A . 1.378(5) ?
C7A H7A . 0.93 ?
C8A C9A . 1.372(5) ?
C8A H8A . 0.93 ?
C9A C10A . 1.360(5) ?
C9A H9A . 0.93 ?
C10A C11A . 1.389(5) ?
C10A H10A . 0.93 ?
C11A H11A . 0.93 ?
C12A C13A . 1.380(5) ?
C12A C17A . 1.391(5) ?
C13A C14A . 1.381(5) ?
C13A H13A . 0.93 ?
C14A C15A . 1.373(6) ?
C14A H14A . 0.93 ?
C15A C16A . 1.367(6) ?
C15A H15A . 0.93 ?
C16A C17A . 1.376(5) ?
C16A H16A . 0.93 ?
C17A H17A . 0.93 ?
C18A C23A . 1.366(4) ?
C18A C19A . 1.367(4) ?
C19A C20A . 1.376(5) ?
C19A H19A . 0.93 ?
C20A C21A . 1.367(5) ?
C20A H20A . 0.93 ?
C21A C22A . 1.360(5) ?
C21A H21A . 0.93 ?
C22A C23A . 1.384(5) ?
C22A H22A . 0.93 ?
C23A H23A . 0.93 ?
C24A C31A . 1.452(4) ?
C25A C26A . 1.366(5) ?
C25A C30A . 1.372(5) ?
C26A C27A . 1.383(5) ?
C26A H26A . 0.93 ?
C27A C28A . 1.372(5) ?
C27A H27A . 0.93 ?
C28A C29A . 1.368(6) ?
C28A H28A . 0.93 ?
C29A C30A . 1.388(5) ?
C29A H29A . 0.93 ?
C30A H30A . 0.93 ?
C31A C36A . 1.370(5) ?
C31A C32A . 1.374(5) ?
C32A C33A . 1.375(5) ?
C32A H32A . 0.93 ?
C33A C34A . 1.363(6) ?
C33A H33A . 0.93 ?
C34A C35A . 1.354(5) ?
C34A H34A . 0.93 ?
C35A C36A . 1.378(5) ?
C35A H35A . 0.93 ?
C36A H36A . 0.93 ?
C37A C38A . 1.361(5) ?
C37A C42A . 1.371(5) ?
C38A C39A . 1.379(6) ?
C38A H38A . 0.93 ?
C39A C40A . 1.361(6) ?
C39A H39A . 0.93 ?
C40A C41A . 1.369(6) ?
C40A H40A . 0.93 ?
C41A C42A . 1.385(5) ?
C41A H41A . 0.93 ?
C42A H42A . 0.93 ?
Co1B N1B . 1.942(4) .
Co1B N2B . 1.950(3) .
Co1B N3B . 1.953(4) .
Co1B N4B . 1.944(3) .
N1B C1B . 1.144(4) ?
N2B C2B . 1.164(4) ?
N3B C3B . 1.168(4) ?
N4B C4B . 1.164(4) ?
N5B N6B . 1.311(3) ?
N5B N8B . 1.348(3) ?
N5B C6B . 1.443(4) ?
N6B C5B . 1.350(4) ?
N7B N8B . 1.312(3) ?
N7B C5B . 1.343(4) ?
N8B C18B . 1.444(4) ?
N9B N10B . 1.313(3) ?
N9B N12B . 1.335(3) ?
N9B C25B . 1.447(4) ?
N10B C24B . 1.344(4) ?
N11B N12B . 1.319(3) ?
N11B C24B . 1.350(4) ?
N12B C37B . 1.451(4) ?
S1B C1B . 1.566(4) ?
S2B C2B . 1.606(4) ?
S3B C3B . 1.608(5) ?
S4B C4B . 1.603(4) ?
C5B C12B . 1.457(5) ?
C6B C11B . 1.371(4) ?
C6B C7B . 1.377(4) ?
C7B C8B . 1.378(5) ?
C7B H7B . 0.93 ?
C8B C9B . 1.368(5) ?
C8B H8B . 0.93 ?
C9B C10B . 1.372(5) ?
C9B H9B . 0.93 ?
C10B C11B . 1.384(5) ?
C10B H10B . 0.93 ?
C11B H11B . 0.93 ?
C12B C17B . 1.385(5) ?
C12B C13B . 1.387(5) ?
C13B C14B . 1.381(5) ?
C13B H13B . 0.93 ?
C14B C15B . 1.372(6) ?
C14B H14B . 0.93 ?
C15B C16B . 1.376(6) ?
C15B H15B . 0.93 ?
C16B C17B . 1.372(5) ?
C16B H16B . 0.93 ?
C17B H17B . 0.93 ?
C18B C19B . 1.365(5) ?
C18B C23B . 1.376(5) ?
C19B C20B . 1.398(5) ?
C19B H19B . 0.93 ?
C20B C21B . 1.372(6) ?
C20B H20B . 0.93 ?
C21B C22B . 1.347(6) ?
C21B H21B . 0.93 ?
C22B C23B . 1.373(6) ?
C22B H22B . 0.93 ?
C23B H23B . 0.93 ?
C24B C31B . 1.457(4) ?
C25B C26B . 1.369(5) ?
C25B C30B . 1.371(5) ?
C26B C27B . 1.381(5) ?
C26B H26B . 0.93 ?
C27B C28B . 1.365(5) ?
C27B H27B . 0.93 ?
C28B C29B . 1.366(6) ?
C28B H28B . 0.93 ?
C29B C30B . 1.388(5) ?
C29B H29B . 0.93 ?
C30B H30B . 0.93 ?
C31B C32B . 1.378(4) ?
C31B C36B . 1.379(4) ?
C32B C33B . 1.375(5) ?
C32B H32B . 0.93 ?
C33B C34B . 1.369(5) ?
C33B H33B . 0.93 ?
C34B C35B . 1.363(5) ?
C34B H34B . 0.93 ?
C35B C36B . 1.377(5) ?
C35B H35B . 0.93 ?
C36B H36B . 0.93 ?
C37B C38B . 1.360(5) ?
C37B C42B . 1.369(5) ?
C38B C39B . 1.380(5) ?
C38B H38B . 0.93 ?
C39B C40B . 1.363(6) ?
C39B H39B . 0.93 ?
C40B C41B . 1.373(6) ?
C40B H40B . 0.93 ?
C41B C42B . 1.385(5) ?
C41B H41B . 0.93 ?
C42B H42B . 0.93 ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2A Co1A N1A C1A . . . . 117.0(12) ?
N4A Co1A N1A C1A . . . . -124.6(12) ?
N3A Co1A N1A C1A . . . . -7.8(12) ?
N1A Co1A N2A C2A . . . . 33.2(12) ?
N4A Co1A N2A C2A . . . . -89.3(12) ?
N3A Co1A N2A C2A . . . . 148.7(12) ?
N1A Co1A N3A C3A . . . . -37.8(11) ?
N2A Co1A N3A C3A . . . . -154.7(11) ?
N4A Co1A N3A C3A . . . . 83.4(11) ?
N8A N5A N6A C5A . . . . 0.1(3) ?
C6A N5A N6A C5A . . . . -175.7(3) ?
C5A N7A N8A N5A . . . . -1.4(3) ?
C5A N7A N8A C18A . . . . 175.4(3) ?
N6A N5A N8A N7A . . . . 0.9(3) ?
C6A N5A N8A N7A . . . . 176.4(3) ?
N6A N5A N8A C18A . . . . -175.8(3) ?
C6A N5A N8A C18A . . . . -0.3(5) ?
N12A N9A N10A C24A . . . . -0.7(3) ?
C25A N9A N10A C24A . . . . 176.2(3) ?
C24A N11A N12A N9A . . . . 0.1(3) ?
C24A N11A N12A C37A . . . . -179.7(3) ?
N10A N9A N12A N11A . . . . 0.4(3) ?
C25A N9A N12A N11A . . . . -176.4(3) ?
N10A N9A N12A C37A . . . . -179.8(3) ?
C25A N9A N12A C37A . . . . 3.3(5) ?
N5A N6A C5A N7A . . . . -1.0(4) ?
N5A N6A C5A C12A . . . . 175.1(3) ?
N8A N7A C5A N6A . . . . 1.5(4) ?
N8A N7A C5A C12A . . . . -174.5(3) ?
N6A N5A C6A C11A . . . . -141.3(3) ?
N8A N5A C6A C11A . . . . 43.8(5) ?
N6A N5A C6A C7A . . . . 37.6(4) ?
N8A N5A C6A C7A . . . . -137.4(3) ?
C11A C6A C7A C8A . . . . -0.1(6) ?
N5A C6A C7A C8A . . . . -178.9(3) ?
C6A C7A C8A C9A . . . . -2.0(6) ?
C7A C8A C9A C10A . . . . 2.3(7) ?
C8A C9A C10A C11A . . . . -0.5(6) ?
C7A C6A C11A C10A . . . . 1.8(5) ?
N5A C6A C11A C10A . . . . -179.4(3) ?
C9A C10A C11A C6A . . . . -1.5(6) ?
N6A C5A C12A C13A . . . . -168.5(4) ?
N7A C5A C12A C13A . . . . 7.1(5) ?
N6A C5A C12A C17A . . . . 7.9(5) ?
N7A C5A C12A C17A . . . . -176.5(3) ?
C17A C12A C13A C14A . . . . 0.2(6) ?
C5A C12A C13A C14A . . . . 176.7(4) ?
C12A C13A C14A C15A . . . . -0.4(8) ?
C13A C14A C15A C16A . . . . 1.0(8) ?
C14A C15A C16A C17A . . . . -1.3(8) ?
C15A C16A C17A C12A . . . . 1.0(7) ?
C13A C12A C17A C16A . . . . -0.4(6) ?
C5A C12A C17A C16A . . . . -177.0(4) ?
N7A N8A C18A C23A . . . . 64.0(4) ?
N5A N8A C18A C23A . . . . -119.8(4) ?
N7A N8A C18A C19A . . . . -114.1(4) ?
N5A N8A C18A C19A . . . . 62.1(4) ?
C23A C18A C19A C20A . . . . -0.1(6) ?
N8A C18A C19A C20A . . . . 178.0(3) ?
C18A C19A C20A C21A . . . . -0.2(6) ?
C19A C20A C21A C22A . . . . 0.5(6) ?
C20A C21A C22A C23A . . . . -0.5(7) ?
C19A C18A C23A C22A . . . . 0.1(6) ?
N8A C18A C23A C22A . . . . -178.0(4) ?
C21A C22A C23A C18A . . . . 0.2(7) ?
N12A N11A C24A N10A . . . . -0.5(3) ?
N12A N11A C24A C31A . . . . 177.0(3) ?
N9A N10A C24A N11A . . . . 0.8(3) ?
N9A N10A C24A C31A . . . . -176.7(3) ?
N10A N9A C25A C26A . . . . 53.5(4) ?
N12A N9A C25A C26A . . . . -130.1(3) ?
N10A N9A C25A C30A . . . . -122.4(4) ?
N12A N9A C25A C30A . . . . 54.0(5) ?
C30A C25A C26A C27A . . . . -1.2(5) ?
N9A C25A C26A C27A . . . . -176.9(3) ?
C25A C26A C27A C28A . . . . 0.4(6) ?
C26A C27A C28A C29A . . . . 0.0(7) ?
C27A C28A C29A C30A . . . . 0.3(7) ?
C26A C25A C30A C29A . . . . 1.5(6) ?
N9A C25A C30A C29A . . . . 177.2(3) ?
C28A C29A C30A C25A . . . . -1.0(7) ?
N11A C24A C31A C36A . . . . 174.4(3) ?
N10A C24A C31A C36A . . . . -8.4(5) ?
N11A C24A C31A C32A . . . . -5.9(5) ?
N10A C24A C31A C32A . . . . 171.3(3) ?
C36A C31A C32A C33A . . . . 1.0(6) ?
C24A C31A C32A C33A . . . . -178.7(4) ?
C31A C32A C33A C34A . . . . 0.3(7) ?
C32A C33A C34A C35A . . . . -1.0(8) ?
C33A C34A C35A C36A . . . . 0.4(7) ?
C32A C31A C36A C35A . . . . -1.5(6) ?
C24A C31A C36A C35A . . . . 178.2(4) ?
C34A C35A C36A C31A . . . . 0.8(7) ?
N11A N12A C37A C38A . . . . -119.7(4) ?
N9A N12A C37A C38A . . . . 60.6(5) ?
N11A N12A C37A C42A . . . . 56.4(4) ?
N9A N12A C37A C42A . . . . -123.3(4) ?
C42A C37A C38A C39A . . . . -0.7(6) ?
N12A C37A C38A C39A . . . . 175.2(4) ?
C37A C38A C39A C40A . . . . 0.7(7) ?
C38A C39A C40A C41A . . . . 0.0(8) ?
C39A C40A C41A C42A . . . . -0.6(7) ?
C38A C37A C42A C41A . . . . 0.1(6) ?
N12A C37A C42A C41A . . . . -175.9(3) ?
C40A C41A C42A C37A . . . . 0.5(6) ?
N4B Co1B N1B C1B . . . . -153.3(11) ?
N2B Co1B N1B C1B . . . . 90.0(11) ?
N3B Co1B N1B C1B . . . . -36.6(11) ?
N1B Co1B N2B C2B . . . . 46.2(12) ?
N4B Co1B N2B C2B . . . . -78.3(12) ?
N3B Co1B N2B C2B . . . . 162.5(12) ?
N1B Co1B N3B C3B . . . . -52.0(10) ?
N4B Co1B N3B C3B . . . . 73.0(10) ?
N2B Co1B N3B C3B . . . . -167.2(9) ?
N8B N5B N6B C5B . . . . -0.1(3) ?
C6B N5B N6B C5B . . . . -178.7(3) ?
C5B N7B N8B N5B . . . . -1.9(3) ?
C5B N7B N8B C18B . . . . 173.7(3) ?
N6B N5B N8B N7B . . . . 1.3(3) ?
C6B N5B N8B N7B . . . . 179.9(3) ?
N6B N5B N8B C18B . . . . -174.0(3) ?
C6B N5B N8B C18B . . . . 4.6(5) ?
N12B N9B N10B C24B . . . . -1.0(3) ?
C25B N9B N10B C24B . . . . 177.5(3) ?
C24B N11B N12B N9B . . . . -0.3(3) ?
C24B N11B N12B C37B . . . . 178.1(3) ?
N10B N9B N12B N11B . . . . 0.8(3) ?
C25B N9B N12B N11B . . . . -177.6(3) ?
N10B N9B N12B C37B . . . . -177.5(3) ?
C25B N9B N12B C37B . . . . 4.0(5) ?
N8B N7B C5B N6B . . . . 1.9(3) ?
N8B N7B C5B C12B . . . . -175.6(3) ?
N5B N6B C5B N7B . . . . -1.1(3) ?
N5B N6B C5B C12B . . . . 176.3(3) ?
N6B N5B C6B C11B . . . . -141.5(3) ?
N8B N5B C6B C11B . . . . 40.1(5) ?
N6B N5B C6B C7B . . . . 37.0(4) ?
N8B N5B C6B C7B . . . . -141.4(3) ?
C11B C6B C7B C8B . . . . -1.4(5) ?
N5B C6B C7B C8B . . . . -179.9(3) ?
C6B C7B C8B C9B . . . . -1.4(6) ?
C7B C8B C9B C10B . . . . 2.3(6) ?
C8B C9B C10B C11B . . . . -0.6(6) ?
C7B C6B C11B C10B . . . . 3.1(5) ?
N5B C6B C11B C10B . . . . -178.5(3) ?
C9B C10B C11B C6B . . . . -2.1(6) ?
N7B C5B C12B C17B . . . . -178.1(3) ?
N6B C5B C12B C17B . . . . 4.7(5) ?
N7B C5B C12B C13B . . . . 4.0(5) ?
N6B C5B C12B C13B . . . . -173.1(3) ?
C17B C12B C13B C14B . . . . 0.1(5) ?
C5B C12B C13B C14B . . . . 178.0(3) ?
C12B C13B C14B C15B . . . . -0.2(6) ?
C13B C14B C15B C16B . . . . 0.4(7) ?
C14B C15B C16B C17B . . . . -0.5(7) ?
C15B C16B C17B C12B . . . . 0.4(6) ?
C13B C12B C17B C16B . . . . -0.2(6) ?
C5B C12B C17B C16B . . . . -178.1(4) ?
N7B N8B C18B C19B . . . . -119.6(4) ?
N5B N8B C18B C19B . . . . 55.1(5) ?
N7B N8B C18B C23B . . . . 56.7(4) ?
N5B N8B C18B C23B . . . . -128.5(4) ?
C23B C18B C19B C20B . . . . 0.7(6) ?
N8B C18B C19B C20B . . . . 176.8(3) ?
C18B C19B C20B C21B . . . . -0.2(6) ?
C19B C20B C21B C22B . . . . -0.8(7) ?
C20B C21B C22B C23B . . . . 1.2(8) ?
C21B C22B C23B C18B . . . . -0.7(7) ?
C19B C18B C23B C22B . . . . -0.2(6) ?
N8B C18B C23B C22B . . . . -176.4(4) ?
N9B N10B C24B N11B . . . . 0.9(4) ?
N9B N10B C24B C31B . . . . -178.2(3) ?
N12B N11B C24B N10B . . . . -0.4(4) ?
N12B N11B C24B C31B . . . . 178.6(3) ?
N10B N9B C25B C26B . . . . 53.1(4) ?
N12B N9B C25B C26B . . . . -128.6(3) ?
N10B N9B C25B C30B . . . . -124.2(4) ?
N12B N9B C25B C30B . . . . 54.1(5) ?
C30B C25B C26B C27B . . . . -0.8(5) ?
N9B C25B C26B C27B . . . . -178.0(3) ?
C25B C26B C27B C28B . . . . -0.5(6) ?
C26B C27B C28B C29B . . . . 1.3(7) ?
C27B C28B C29B C30B . . . . -0.8(7) ?
C26B C25B C30B C29B . . . . 1.3(6) ?
N9B C25B C30B C29B . . . . 178.4(3) ?
C28B C29B C30B C25B . . . . -0.5(7) ?
N10B C24B C31B C32B . . . . -168.3(3) ?
N11B C24B C31B C32B . . . . 12.8(5) ?
N10B C24B C31B C36B . . . . 10.8(5) ?
N11B C24B C31B C36B . . . . -168.2(3) ?
C36B C31B C32B C33B . . . . 0.0(6) ?
C24B C31B C32B C33B . . . . 179.0(3) ?
C31B C32B C33B C34B . . . . 0.2(6) ?
C32B C33B C34B C35B . . . . -0.1(6) ?
C33B C34B C35B C36B . . . . -0.2(6) ?
C34B C35B C36B C31B . . . . 0.4(6) ?
C32B C31B C36B C35B . . . . -0.3(6) ?
C24B C31B C36B C35B . . . . -179.4(4) ?
N11B N12B C37B C38B . . . . -121.1(4) ?
N9B N12B C37B C38B . . . . 57.0(5) ?
N11B N12B C37B C42B . . . . 57.1(5) ?
N9B N12B C37B C42B . . . . -124.8(4) ?
C42B C37B C38B C39B . . . . 0.0(6) ?
N12B C37B C38B C39B . . . . 178.2(4) ?
C37B C38B C39B C40B . . . . 0.2(6) ?
C38B C39B C40B C41B . . . . -0.5(7) ?
C39B C40B C41B C42B . . . . 0.5(7) ?
C38B C37B C42B C41B . . . . 0.0(6) ?
N12B C37B C42B C41B . . . . -178.2(3) ?
C40B C41B C42B C37B . . . . -0.3(6) ?
