#------------------------------------------------------------------------------
#$Date: 2020-08-29 07:51:37 +0300 (Sat, 29 Aug 2020) $
#$Revision: 255738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022242.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_2022242
loop_
_publ_author_name
'Songkerdthong, Jetnipat'
'Harding, Phimphaka'
'Harding, David J.'
_publ_section_title
;
 Conformational polymorphism in a cobalt(II) dithiocarbamate complex
;
_journal_coeditor_code           YP3208
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962001164X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co (C45 H34 B N6) (C9 H18 N S2)]'
_chemical_formula_moiety         'C54 H52 B Co N7 S2'
_chemical_formula_sum            'C54 H52 B Co N7 S2'
_chemical_formula_weight         932.88
_chemical_name_systematic
(N,N-Dibutyldithiocarbamato-κ²S,S')[tris(3,5-diphenylpyrazol-1-yl-κN²)hydroborato]cobalt(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.26089(17)
_cell_length_b                   12.39989(8)
_cell_length_c                   29.17764(19)
_cell_measurement_reflns_used    24286
_cell_measurement_temperature    149.7(8)
_cell_measurement_theta_max      69.0460
_cell_measurement_theta_min      3.0300
_cell_volume                     9501.18(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      149.7(8)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova (Single source at offset/far, HyPix3000)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41879
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.258
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+5.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                7986
_reflns_number_total             8785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yp3208sup1.cif
_cod_data_source_block           1a
_cod_database_code               2022242
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.610
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.64309(2) 0.76052(2) 0.39413(2) 0.02174(8) Uani d 1 . .
S S1 0.68195(2) 0.73821(4) 0.31858(2) 0.02905(11) Uani d 1 . .
S S2 0.63564(2) 0.92976(4) 0.35827(2) 0.03668(13) Uani d 1 . .
N N1 0.60184(5) 0.61779(11) 0.40274(5) 0.0212(3) Uani d 1 . .
N N2 0.60858(5) 0.56806(11) 0.44419(5) 0.0207(3) Uani d 1 . .
N N3 0.70286(5) 0.71869(11) 0.43702(5) 0.0228(3) Uani d 1 . .
N N4 0.69193(5) 0.64899(11) 0.47210(5) 0.0214(3) Uani d 1 . .
N N5 0.60036(5) 0.80324(11) 0.45545(5) 0.0217(3) Uani d 1 . .
N N6 0.60826(5) 0.73572(11) 0.49199(5) 0.0211(3) Uani d 1 . .
N N7 0.68947(8) 0.93428(14) 0.28050(6) 0.0461(5) Uani d 1 . .
C C1 0.56820(6) 0.55842(13) 0.37924(6) 0.0221(3) Uani d 1 . .
C C2 0.55324(6) 0.46921(14) 0.40526(6) 0.0238(3) Uani d 1 . .
H H2 0.529870 0.414388 0.396618 0.029 Uiso calc 1 . .
C C3 0.57954(6) 0.47733(13) 0.44619(6) 0.0217(3) Uani d 1 . .
C C4 0.55160(6) 0.58729(14) 0.33256(6) 0.0251(4) Uani d 1 . .
C C5 0.55046(7) 0.69411(16) 0.31781(6) 0.0317(4) Uani d 1 . .
H H5 0.559919 0.750185 0.338303 0.038 Uiso calc 1 . .
C C6 0.53565(9) 0.71921(18) 0.27355(7) 0.0436(5) Uani d 1 . .
H H6 0.535526 0.792225 0.263692 0.052 Uiso calc 1 . .
C C7 0.52109(10) 0.6387(2) 0.24371(7) 0.0498(6) Uani d 1 . .
H H7 0.510981 0.656210 0.213341 0.060 Uiso calc 1 . .
C C8 0.52124(9) 0.5324(2) 0.25810(7) 0.0470(5) Uani d 1 . .
H H8 0.510936 0.476875 0.237658 0.056 Uiso calc 1 . .
C C9 0.53637(8) 0.50672(16) 0.30215(6) 0.0348(4) Uani d 1 . .
H H9 0.536382 0.433550 0.311804 0.042 Uiso calc 1 . .
C C10 0.57929(6) 0.40335(13) 0.48585(6) 0.0227(3) Uani d 1 . .
C C11 0.53308(7) 0.37342(14) 0.50580(6) 0.0277(4) Uani d 1 . .
H H11 0.502124 0.402016 0.494138 0.033 Uiso calc 1 . .
C C12 0.53194(8) 0.30251(16) 0.54240(7) 0.0347(4) Uani d 1 . .
H H12 0.500327 0.283315 0.555974 0.042 Uiso calc 1 . .
C C13 0.57688(9) 0.25950(16) 0.55926(7) 0.0374(5) Uani d 1 . .
H H13 0.576127 0.210883 0.584411 0.045 Uiso calc 1 . .
C C14 0.62298(8) 0.28757(15) 0.53934(7) 0.0345(4) Uani d 1 . .
H H14 0.653768 0.257646 0.550765 0.041 Uiso calc 1 . .
C C15 0.62433(7) 0.35899(14) 0.50287(6) 0.0283(4) Uani d 1 . .
H H15 0.656029 0.377859 0.489380 0.034 Uiso calc 1 . .
C C16 0.75401(7) 0.71947(14) 0.43240(6) 0.0250(4) Uani d 1 . .
C C17 0.77562(7) 0.64829(15) 0.46373(6) 0.0281(4) Uani d 1 . .
H H17 0.810789 0.632431 0.467267 0.034 Uiso calc 1 . .
C C18 0.73575(6) 0.60522(14) 0.48870(6) 0.0243(4) Uani d 1 . .
C C19 0.78030(7) 0.79204(15) 0.40033(6) 0.0276(4) Uani d 1 . .
C C20 0.76383(8) 0.89789(16) 0.39419(6) 0.0328(4) Uani d 1 . .
H H20 0.735009 0.923312 0.410629 0.039 Uiso calc 1 . .
C C21 0.78913(9) 0.96655(18) 0.36430(7) 0.0412(5) Uani d 1 . .
H H21 0.777488 1.038422 0.360113 0.049 Uiso calc 1 . .
C C22 0.83140(8) 0.92983(19) 0.34060(7) 0.0430(5) Uani d 1 . .
H H22 0.848544 0.976222 0.319785 0.052 Uiso calc 1 . .
C C23 0.84864(8) 0.8257(2) 0.34722(7) 0.0427(5) Uani d 1 . .
H H23 0.878034 0.801401 0.331313 0.051 Uiso calc 1 . .
C C24 0.82344(7) 0.75633(17) 0.37688(7) 0.0344(4) Uani d 1 . .
H H24 0.835511 0.684825 0.381194 0.041 Uiso calc 1 . .
C C25 0.73854(6) 0.52674(14) 0.52653(6) 0.0262(4) Uani d 1 . .
C C26 0.76977(7) 0.43597(15) 0.52125(7) 0.0326(4) Uani d 1 . .
H H26 0.788709 0.426825 0.493780 0.039 Uiso calc 1 . .
C C27 0.77330(8) 0.35958(17) 0.55562(8) 0.0421(5) Uani d 1 . .
H H27 0.794513 0.298239 0.551586 0.050 Uiso calc 1 . .
C C28 0.74606(9) 0.37212(18) 0.59589(8) 0.0454(5) Uani d 1 . .
H H28 0.748163 0.319093 0.619312 0.055 Uiso calc 1 . .
C C29 0.71569(8) 0.46244(19) 0.60184(7) 0.0409(5) Uani d 1 . .
H H29 0.697115 0.471405 0.629516 0.049 Uiso calc 1 . .
C C30 0.71222(7) 0.53979(16) 0.56768(6) 0.0310(4) Uani d 1 . .
H H30 0.691804 0.602082 0.572334 0.037 Uiso calc 1 . .
C C31 0.57721(6) 0.89154(13) 0.47201(6) 0.0215(3) Uani d 1 . .
C C32 0.57145(7) 0.88336(14) 0.51939(6) 0.0257(4) Uani d 1 . .
H H32 0.557031 0.935384 0.539458 0.031 Uiso calc 1 . .
C C33 0.59118(6) 0.78338(14) 0.53106(6) 0.0230(3) Uani d 1 . .
C C34 0.55808(6) 0.97752(14) 0.44154(5) 0.0218(3) Uani d 1 . .
C C35 0.57101(7) 1.08472(14) 0.44947(6) 0.0266(4) Uani d 1 . .
H H35 0.592253 1.102731 0.474692 0.032 Uiso calc 1 . .
C C36 0.55308(8) 1.16545(15) 0.42080(6) 0.0322(4) Uani d 1 . .
H H36 0.562917 1.238183 0.425923 0.039 Uiso calc 1 . .
C C37 0.52090(8) 1.14043(15) 0.38472(6) 0.0315(4) Uani d 1 . .
H H37 0.508506 1.195932 0.365241 0.038 Uiso calc 1 . .
C C38 0.50683(7) 1.03413(15) 0.37710(6) 0.0305(4) Uani d 1 . .
H H38 0.484293 1.016832 0.352711 0.037 Uiso calc 1 . .
C C39 0.52567(7) 0.95320(14) 0.40510(6) 0.0257(4) Uani d 1 . .
H H39 0.516421 0.880345 0.399421 0.031 Uiso calc 1 . .
C C40 0.59361(7) 0.73552(15) 0.57748(6) 0.0275(4) Uani d 1 . .
C C41 0.57756(7) 0.63078(17) 0.58711(7) 0.0352(4) Uani d 1 . .
H H41 0.566254 0.584974 0.563077 0.042 Uiso calc 1 . .
C C42 0.57819(8) 0.5937(2) 0.63208(8) 0.0494(6) Uani d 1 . .
H H42 0.567349 0.522282 0.638657 0.059 Uiso calc 1 . .
C C43 0.59444(9) 0.6599(2) 0.66732(7) 0.0563(7) Uani d 1 . .
H H43 0.594537 0.633958 0.697966 0.068 Uiso calc 1 . .
C C44 0.61042(10) 0.7629(2) 0.65801(8) 0.0525(6) Uani d 1 . .
H H44 0.621709 0.808272 0.682200 0.063 Uiso calc 1 . .
C C45 0.61009(8) 0.80087(19) 0.61333(6) 0.0367(5) Uani d 1 . .
H H45 0.621232 0.872270 0.607102 0.044 Uiso calc 1 . .
C C46 0.67157(7) 0.87436(15) 0.31451(6) 0.0310(4) Uani d 1 . .
B B1 0.63569(7) 0.62678(15) 0.48418(6) 0.0210(4) Uani d 1 . .
H H1 0.6333(7) 0.5768(15) 0.5136(6) 0.020(5) Uiso d 1 . .
C C47 0.67345(16) 1.0496(2) 0.27578(10) 0.0410(8) Uani d 0.768(6) A 1
H H47A 0.704108 1.094620 0.270832 0.049 Uiso calc 0.768(6) A 1
H H47B 0.657408 1.073233 0.304795 0.049 Uiso calc 0.768(6) A 1
C C48 0.63671(15) 1.0687(3) 0.23702(13) 0.0488(10) Uani d 0.768(6) A 1
H H48B 0.607039 1.020287 0.240817 0.059 Uiso calc 0.768(6) A 1
H H48A 0.653548 1.049913 0.207734 0.059 Uiso calc 0.768(6) A 1
C C49 0.61771(16) 1.1867(3) 0.23447(13) 0.0575(10) Uani d 0.768(6) A 1
H H49B 0.592739 1.199988 0.259255 0.069 Uiso calc 0.768(6) A 1
H H49A 0.646751 1.236556 0.238898 0.069 Uiso calc 0.768(6) A 1
C C50 0.59327(18) 1.2079(4) 0.18882(14) 0.0664(11) Uani d 0.768(6) A 1
H H50A 0.617884 1.193636 0.164322 0.100 Uiso calc 0.768(6) A 1
H H50B 0.582313 1.283413 0.187293 0.100 Uiso calc 0.768(6) A 1
H H50C 0.563665 1.160655 0.185070 0.100 Uiso calc 0.768(6) A 1
C C51 0.7141(3) 0.8829(8) 0.2397(3) 0.0491(13) Uani d 0.710(13) A 1
H H51B 0.689361 0.882985 0.214109 0.059 Uiso calc 0.710(13) A 1
H H51A 0.721696 0.806779 0.247243 0.059 Uiso calc 0.710(13) A 1
C C52 0.7623(2) 0.9357(6) 0.2235(2) 0.0561(14) Uani d 0.710(13) A 1
H H52A 0.787489 0.936159 0.248780 0.067 Uiso calc 0.710(13) A 1
H H52B 0.755114 1.011529 0.215057 0.067 Uiso calc 0.710(13) A 1
C C53 0.7851(2) 0.8766(5) 0.18192(16) 0.0586(13) Uani d 0.710(13) A 1
H H53A 0.795535 0.802980 0.191090 0.070 Uiso calc 0.710(13) A 1
H H53B 0.758995 0.870144 0.157624 0.070 Uiso calc 0.710(13) A 1
C C54 0.8315(2) 0.9377(6) 0.1631(3) 0.094(2) Uani d 0.710(13) A 1
H H54A 0.857127 0.945153 0.187269 0.141 Uiso calc 0.710(13) A 1
H H54B 0.820867 1.009435 0.152672 0.141 Uiso calc 0.710(13) A 1
H H54C 0.846015 0.897604 0.137269 0.141 Uiso calc 0.710(13) A 1
C C47A 0.7024(6) 1.0537(8) 0.2880(6) 0.063(3) Uani d 0.232(6) A 2
H H47C 0.689971 1.077394 0.318438 0.076 Uiso calc 0.232(6) A 2
H H47D 0.739703 1.064306 0.286921 0.076 Uiso calc 0.232(6) A 2
C C48A 0.6777(5) 1.1172(11) 0.2518(5) 0.079(4) Uani d 0.232(6) A 2
H H48C 0.693473 1.098475 0.221988 0.095 Uiso calc 0.232(6) A 2
H H48D 0.684292 1.194692 0.257499 0.095 Uiso calc 0.232(6) A 2
C C49A 0.6225(6) 1.1002(13) 0.2485(8) 0.096(5) Uani d 0.232(6) A 2
H H49C 0.605015 1.131104 0.275582 0.116 Uiso calc 0.232(6) A 2
H H49D 0.614571 1.022254 0.246850 0.116 Uiso calc 0.232(6) A 2
C C50A 0.6044(7) 1.1600(14) 0.2027(7) 0.098(5) Uani d 0.232(6) A 2
H H50D 0.630884 1.152992 0.179228 0.147 Uiso calc 0.232(6) A 2
H H50E 0.598587 1.236580 0.209252 0.147 Uiso calc 0.232(6) A 2
H H50F 0.572794 1.127214 0.191669 0.147 Uiso calc 0.232(6) A 2
C C51A 0.7263(7) 0.891(2) 0.2469(7) 0.0491(13) Uani d 0.290(13) A 2
H H51D 0.707793 0.863753 0.219745 0.059 Uiso calc 0.290(13) A 2
H H51C 0.745272 0.830439 0.260699 0.059 Uiso calc 0.290(13) A 2
C C52A 0.7645(6) 0.9800(14) 0.2316(6) 0.065(4) Uani d 0.290(13) A 2
H H52D 0.746873 1.037433 0.214171 0.078 Uiso calc 0.290(13) A 2
H H52C 0.781551 1.012719 0.258480 0.078 Uiso calc 0.290(13) A 2
C C53A 0.8016(6) 0.9229(17) 0.2023(8) 0.104(6) Uani d 0.290(13) A 2
H H53C 0.785357 0.899662 0.173335 0.124 Uiso calc 0.290(13) A 2
H H53D 0.814939 0.858304 0.218272 0.124 Uiso calc 0.290(13) A 2
C C54A 0.8439(7) 1.001(2) 0.1927(11) 0.154(10) Uani d 0.290(13) A 2
H H54D 0.855077 1.034246 0.221511 0.230 Uiso calc 0.290(13) A 2
H H54E 0.831765 1.057123 0.171776 0.230 Uiso calc 0.290(13) A 2
H H54F 0.872584 0.962679 0.178674 0.230 Uiso calc 0.290(13) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 3 5 0.0848
5 -2 0 0.0730
-5 2 1 0.1077
-5 -1 -3 0.1135
0 0 1 0.0772
0 0 -1 0.0601
0 5 2 0.1048
-5 -2 4 0.0966
-3 1 5 0.1035
2 2 5 0.0801
3 -5 -1 0.1209
5 4 2 0.0997
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
S2 Co1 S1 . . 74.611(17) ?
N1 Co1 S1 . . 103.23(4) ?
N1 Co1 S2 . . 139.95(4) ?
N1 Co1 N5 . . 80.80(5) ?
N3 Co1 S1 . . 101.53(4) ?
N3 Co1 S2 . . 123.67(4) ?
N3 Co1 N1 . . 96.20(5) ?
N3 Co1 N5 . . 87.42(5) ?
N5 Co1 S1 . . 169.60(4) ?
N5 Co1 S2 . . 96.07(4) ?
C46 S1 Co1 . . 83.38(6) ?
C46 S2 Co1 . . 85.92(6) ?
N2 N1 Co1 . . 114.87(10) ?
C1 N1 Co1 . . 138.25(11) ?
C1 N1 N2 . . 106.86(13) ?
N1 N2 B1 . . 120.88(13) ?
C3 N2 N1 . . 109.74(13) ?
C3 N2 B1 . . 127.90(14) ?
N4 N3 Co1 . . 116.75(10) ?
C16 N3 Co1 . . 133.73(12) ?
C16 N3 N4 . . 106.71(14) ?
N3 N4 B1 . . 118.93(13) ?
C18 N4 N3 . . 109.89(13) ?
C18 N4 B1 . . 131.04(14) ?
N6 N5 Co1 . . 114.36(10) ?
C31 N5 Co1 . . 136.69(11) ?
C31 N5 N6 . . 106.66(13) ?
N5 N6 B1 . . 119.25(13) ?
C33 N6 N5 . . 109.66(13) ?
C33 N6 B1 . . 131.01(14) ?
C46 N7 C47 . . 120.3(2) ?
C46 N7 C51 . . 120.7(4) ?
C46 N7 C47A . . 120.8(6) ?
C46 N7 C51A . . 121.8(9) ?
C51 N7 C47 . . 117.0(4) ?
C51A N7 C47A . . 107.3(9) ?
N1 C1 C2 . . 110.03(15) ?
N1 C1 C4 . . 122.32(15) ?
C2 C1 C4 . . 127.64(16) ?
C1 C2 H2 . . 127.1 ?
C3 C2 C1 . . 105.72(15) ?
C3 C2 H2 . . 127.1 ?
N2 C3 C2 . . 107.64(14) ?
N2 C3 C10 . . 123.34(15) ?
C2 C3 C10 . . 129.00(15) ?
C5 C4 C1 . . 121.50(16) ?
C5 C4 C9 . . 118.60(16) ?
C9 C4 C1 . . 119.90(16) ?
C4 C5 H5 . . 119.7 ?
C6 C5 C4 . . 120.52(19) ?
C6 C5 H5 . . 119.7 ?
C5 C6 H6 . . 119.9 ?
C7 C6 C5 . . 120.3(2) ?
C7 C6 H6 . . 119.9 ?
C6 C7 H7 . . 120.1 ?
C6 C7 C8 . . 119.82(19) ?
C8 C7 H7 . . 120.1 ?
C7 C8 H8 . . 119.9 ?
C9 C8 C7 . . 120.1(2) ?
C9 C8 H8 . . 119.9 ?
C4 C9 H9 . . 119.7 ?
C8 C9 C4 . . 120.59(19) ?
C8 C9 H9 . . 119.7 ?
C11 C10 C3 . . 119.71(15) ?
C15 C10 C3 . . 121.33(15) ?
C15 C10 C11 . . 118.92(16) ?
C10 C11 H11 . . 119.7 ?
C12 C11 C10 . . 120.64(17) ?
C12 C11 H11 . . 119.7 ?
C11 C12 H12 . . 120.0 ?
C11 C12 C13 . . 120.01(18) ?
C13 C12 H12 . . 120.0 ?
C12 C13 H13 . . 120.1 ?
C12 C13 C14 . . 119.88(18) ?
C14 C13 H13 . . 120.1 ?
C13 C14 H14 . . 119.8 ?
C15 C14 C13 . . 120.31(18) ?
C15 C14 H14 . . 119.8 ?
C10 C15 H15 . . 119.9 ?
C14 C15 C10 . . 120.24(17) ?
C14 C15 H15 . . 119.9 ?
N3 C16 C17 . . 109.61(15) ?
N3 C16 C19 . . 122.34(16) ?
C17 C16 C19 . . 127.94(16) ?
C16 C17 H17 . . 126.8 ?
C18 C17 C16 . . 106.40(15) ?
C18 C17 H17 . . 126.8 ?
N4 C18 C17 . . 107.37(15) ?
N4 C18 C25 . . 124.88(15) ?
C17 C18 C25 . . 127.74(16) ?
C20 C19 C16 . . 120.84(17) ?
C20 C19 C24 . . 119.20(18) ?
C24 C19 C16 . . 119.93(18) ?
C19 C20 H20 . . 119.7 ?
C21 C20 C19 . . 120.67(19) ?
C21 C20 H20 . . 119.7 ?
C20 C21 H21 . . 120.1 ?
C22 C21 C20 . . 119.7(2) ?
C22 C21 H21 . . 120.1 ?
C21 C22 H22 . . 120.0 ?
C23 C22 C21 . . 120.01(19) ?
C23 C22 H22 . . 120.0 ?
C22 C23 H23 . . 119.7 ?
C22 C23 C24 . . 120.7(2) ?
C24 C23 H23 . . 119.7 ?
C19 C24 H24 . . 120.1 ?
C23 C24 C19 . . 119.7(2) ?
C23 C24 H24 . . 120.1 ?
C26 C25 C18 . . 118.51(16) ?
C30 C25 C18 . . 122.93(16) ?
C30 C25 C26 . . 118.55(17) ?
C25 C26 H26 . . 119.7 ?
C27 C26 C25 . . 120.65(19) ?
C27 C26 H26 . . 119.7 ?
C26 C27 H27 . . 119.9 ?
C26 C27 C28 . . 120.26(19) ?
C28 C27 H27 . . 119.9 ?
C27 C28 H28 . . 120.2 ?
C27 C28 C29 . . 119.64(19) ?
C29 C28 H28 . . 120.2 ?
C28 C29 H29 . . 119.8 ?
C28 C29 C30 . . 120.5(2) ?
C30 C29 H29 . . 119.8 ?
C25 C30 H30 . . 119.8 ?
C29 C30 C25 . . 120.40(18) ?
C29 C30 H30 . . 119.8 ?
N5 C31 C32 . . 110.28(15) ?
N5 C31 C34 . . 121.76(14) ?
C32 C31 C34 . . 127.79(15) ?
C31 C32 H32 . . 127.2 ?
C33 C32 C31 . . 105.56(15) ?
C33 C32 H32 . . 127.2 ?
N6 C33 C32 . . 107.81(14) ?
N6 C33 C40 . . 125.34(15) ?
C32 C33 C40 . . 126.85(16) ?
C35 C34 C31 . . 120.44(15) ?
C35 C34 C39 . . 118.84(16) ?
C39 C34 C31 . . 120.70(15) ?
C34 C35 H35 . . 119.8 ?
C36 C35 C34 . . 120.42(16) ?
C36 C35 H35 . . 119.8 ?
C35 C36 H36 . . 119.9 ?
C37 C36 C35 . . 120.26(17) ?
C37 C36 H36 . . 119.9 ?
C36 C37 H37 . . 120.1 ?
C36 C37 C38 . . 119.82(17) ?
C38 C37 H37 . . 120.1 ?
C37 C38 H38 . . 120.0 ?
C39 C38 C37 . . 119.92(17) ?
C39 C38 H38 . . 120.0 ?
C34 C39 H39 . . 119.6 ?
C38 C39 C34 . . 120.72(17) ?
C38 C39 H39 . . 119.6 ?
C41 C40 C33 . . 123.03(18) ?
C45 C40 C33 . . 117.87(17) ?
C45 C40 C41 . . 118.99(18) ?
C40 C41 H41 . . 120.2 ?
C42 C41 C40 . . 119.6(2) ?
C42 C41 H41 . . 120.2 ?
C41 C42 H42 . . 119.7 ?
C43 C42 C41 . . 120.6(2) ?
C43 C42 H42 . . 119.7 ?
C42 C43 H43 . . 120.0 ?
C44 C43 C42 . . 120.0(2) ?
C44 C43 H43 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C43 C44 C45 . . 120.0(2) ?
C45 C44 H44 . . 120.0 ?
C40 C45 H45 . . 119.6 ?
C44 C45 C40 . . 120.7(2) ?
C44 C45 H45 . . 119.6 ?
S1 C46 S2 . . 115.25(10) ?
N7 C46 S1 . . 123.19(15) ?
N7 C46 S2 . . 121.55(15) ?
N2 B1 H1 . . 108.0(10) ?
N4 B1 N2 . . 110.60(13) ?
N4 B1 N6 . . 108.86(13) ?
N4 B1 H1 . . 110.2(10) ?
N6 B1 N2 . . 107.90(13) ?
N6 B1 H1 . . 111.3(10) ?
N7 C47 H47A . . 108.9 ?
N7 C47 H47B . . 108.9 ?
N7 C47 C48 . . 113.6(3) ?
H47A C47 H47B . . 107.7 ?
C48 C47 H47A . . 108.9 ?
C48 C47 H47B . . 108.9 ?
C47 C48 H48B . . 109.0 ?
C47 C48 H48A . . 109.0 ?
C47 C48 C49 . . 113.0(3) ?
H48B C48 H48A . . 107.8 ?
C49 C48 H48B . . 109.0 ?
C49 C48 H48A . . 109.0 ?
C48 C49 H49B . . 109.6 ?
C48 C49 H49A . . 109.6 ?
H49B C49 H49A . . 108.1 ?
C50 C49 C48 . . 110.3(3) ?
C50 C49 H49B . . 109.6 ?
C50 C49 H49A . . 109.6 ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50B . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
N7 C51 H51B . . 108.4 ?
N7 C51 H51A . . 108.4 ?
N7 C51 C52 . . 115.4(6) ?
H51B C51 H51A . . 107.5 ?
C52 C51 H51B . . 108.4 ?
C52 C51 H51A . . 108.4 ?
C51 C52 H52A . . 109.3 ?
C51 C52 H52B . . 109.3 ?
C51 C52 C53 . . 111.6(5) ?
H52A C52 H52B . . 108.0 ?
C53 C52 H52A . . 109.3 ?
C53 C52 H52B . . 109.3 ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 108.1 ?
C54 C53 C52 . . 110.8(4) ?
C54 C53 H53A . . 109.5 ?
C54 C53 H53B . . 109.5 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54B . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
N7 C47A H47C . . 110.0 ?
N7 C47A H47D . . 110.0 ?
H47C C47A H47D . . 108.4 ?
C48A C47A N7 . . 108.5(12) ?
C48A C47A H47C . . 110.0 ?
C48A C47A H47D . . 110.0 ?
C47A C48A H48C . . 108.8 ?
C47A C48A H48D . . 108.8 ?
C47A C48A C49A . . 113.9(13) ?
H48C C48A H48D . . 107.7 ?
C49A C48A H48C . . 108.8 ?
C49A C48A H48D . . 108.8 ?
C48A C49A H49C . . 110.5 ?
C48A C49A H49D . . 110.5 ?
C48A C49A C50A . . 106.2(15) ?
H49C C49A H49D . . 108.7 ?
C50A C49A H49C . . 110.5 ?
C50A C49A H49D . . 110.5 ?
C49A C50A H50D . . 109.5 ?
C49A C50A H50E . . 109.5 ?
C49A C50A H50F . . 109.5 ?
H50D C50A H50E . . 109.5 ?
H50D C50A H50F . . 109.5 ?
H50E C50A H50F . . 109.5 ?
N7 C51A H51D . . 109.4 ?
N7 C51A H51C . . 109.4 ?
N7 C51A C52A . . 111.0(17) ?
H51D C51A H51C . . 108.0 ?
C52A C51A H51D . . 109.4 ?
C52A C51A H51C . . 109.4 ?
C51A C52A H52D . . 110.8 ?
C51A C52A H52C . . 110.8 ?
H52D C52A H52C . . 108.9 ?
C53A C52A C51A . . 104.6(13) ?
C53A C52A H52D . . 110.8 ?
C53A C52A H52C . . 110.8 ?
C52A C53A H53C . . 110.4 ?
C52A C53A H53D . . 110.4 ?
C52A C53A C54A . . 106.7(13) ?
H53C C53A H53D . . 108.6 ?
C54A C53A H53C . . 110.4 ?
C54A C53A H53D . . 110.4 ?
C53A C54A H54D . . 109.5 ?
C53A C54A H54E . . 109.5 ?
C53A C54A H54F . . 109.5 ?
H54D C54A H54E . . 109.5 ?
H54D C54A H54F . . 109.5 ?
H54E C54A H54F . . 109.5 ?
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 S1 . 2.4449(5) ?
Co1 S2 . 2.3531(5) ?
Co1 N1 . 2.0901(14) ?
Co1 N3 . 2.0733(15) ?
Co1 N5 . 2.1774(14) ?
S1 C46 . 1.7143(19) ?
S2 C46 . 1.7298(19) ?
N1 N2 . 1.3692(18) ?
N1 C1 . 1.339(2) ?
N2 C3 . 1.360(2) ?
N2 B1 . 1.549(2) ?
N3 N4 . 1.3701(19) ?
N3 C16 . 1.350(2) ?
N4 C18 . 1.361(2) ?
N4 B1 . 1.543(2) ?
N5 N6 . 1.3713(19) ?
N5 C31 . 1.342(2) ?
N6 C33 . 1.360(2) ?
N6 B1 . 1.548(2) ?
N7 C46 . 1.326(2) ?
N7 C47 . 1.497(4) ?
N7 C51 . 1.497(9) ?
N7 C47A . 1.535(11) ?
N7 C51A . 1.48(2) ?
C1 C2 . 1.398(2) ?
C1 C4 . 1.474(2) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.383(2) ?
C3 C10 . 1.477(2) ?
C4 C5 . 1.393(3) ?
C4 C9 . 1.395(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.384(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.379(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.384(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.382(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.396(2) ?
C10 C15 . 1.396(2) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.384(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.385(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.387(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.385(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.392(3) ?
C16 C19 . 1.470(2) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.383(2) ?
C18 C25 . 1.473(2) ?
C19 C20 . 1.393(3) ?
C19 C24 . 1.396(3) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.388(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.385(3) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.381(3) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.388(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.401(3) ?
C25 C30 . 1.395(3) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.383(3) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.384(3) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.386(3) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.386(3) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.394(2) ?
C31 C34 . 1.476(2) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.386(2) ?
C33 C40 . 1.480(2) ?
C34 C35 . 1.391(2) ?
C34 C39 . 1.395(2) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.387(3) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.385(3) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.387(3) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.386(3) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.394(3) ?
C40 C45 . 1.392(3) ?
C41 H41 . 0.9500 ?
C41 C42 . 1.390(3) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.383(4) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.372(4) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.386(3) ?
C45 H45 . 0.9500 ?
B1 H1 . 1.061(18) ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C47 C48 . 1.505(5) ?
C48 H48B . 0.9900 ?
C48 H48A . 0.9900 ?
C48 C49 . 1.548(5) ?
C49 H49B . 0.9900 ?
C49 H49A . 0.9900 ?
C49 C50 . 1.502(5) ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C51 H51B . 0.9900 ?
C51 H51A . 0.9900 ?
C51 C52 . 1.502(6) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
C52 C53 . 1.539(6) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C53 C54 . 1.535(6) ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
C47A H47C . 0.9900 ?
C47A H47D . 0.9900 ?
C47A C48A . 1.47(2) ?
C48A H48C . 0.9900 ?
C48A H48D . 0.9900 ?
C48A C49A . 1.470(16) ?
C49A H49C . 0.9900 ?
C49A H49D . 0.9900 ?
C49A C50A . 1.600(17) ?
C50A H50D . 0.9800 ?
C50A H50E . 0.9800 ?
C50A H50F . 0.9800 ?
C51A H51D . 0.9900 ?
C51A H51C . 0.9900 ?
C51A C52A . 1.552(14) ?
C52A H52D . 0.9900 ?
C52A H52C . 0.9900 ?
C52A C53A . 1.478(14) ?
C53A H53C . 0.9900 ?
C53A H53D . 0.9900 ?
C53A C54A . 1.500(15) ?
C54A H54D . 0.9800 ?
C54A H54E . 0.9800 ?
C54A H54F . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co1 S1 C46 S2 . . . . -8.33(10) ?
Co1 S1 C46 N7 . . . . 171.71(19) ?
Co1 S2 C46 S1 . . . . 8.62(10) ?
Co1 S2 C46 N7 . . . . -171.41(18) ?
Co1 N1 N2 C3 . . . . 179.18(10) ?
Co1 N1 N2 B1 . . . . 12.00(17) ?
Co1 N1 C1 C2 . . . . -178.51(13) ?
Co1 N1 C1 C4 . . . . 2.2(3) ?
Co1 N3 N4 C18 . . . . 162.60(11) ?
Co1 N3 N4 B1 . . . . -13.54(18) ?
Co1 N3 C16 C17 . . . . -158.16(13) ?
Co1 N3 C16 C19 . . . . 25.4(3) ?
Co1 N5 N6 C33 . . . . 164.24(11) ?
Co1 N5 N6 B1 . . . . -12.91(17) ?
Co1 N5 C31 C32 . . . . -158.99(13) ?
Co1 N5 C31 C34 . . . . 25.4(3) ?
N1 N2 C3 C2 . . . . -0.52(18) ?
N1 N2 C3 C10 . . . . 178.08(14) ?
N1 N2 B1 N4 . . . . -65.04(18) ?
N1 N2 B1 N6 . . . . 53.93(18) ?
N1 C1 C2 C3 . . . . 0.16(19) ?
N1 C1 C4 C5 . . . . -29.0(3) ?
N1 C1 C4 C9 . . . . 151.27(17) ?
N2 N1 C1 C2 . . . . -0.47(18) ?
N2 N1 C1 C4 . . . . -179.80(14) ?
N2 C3 C10 C11 . . . . 128.59(18) ?
N2 C3 C10 C15 . . . . -54.0(2) ?
N3 N4 C18 C17 . . . . 0.21(19) ?
N3 N4 C18 C25 . . . . -179.95(15) ?
N3 N4 B1 N2 . . . . 65.46(18) ?
N3 N4 B1 N6 . . . . -52.92(19) ?
N3 C16 C17 C18 . . . . -1.4(2) ?
N3 C16 C19 C20 . . . . 39.0(3) ?
N3 C16 C19 C24 . . . . -143.35(18) ?
N4 N3 C16 C17 . . . . 1.48(19) ?
N4 N3 C16 C19 . . . . -174.98(15) ?
N4 C18 C25 C26 . . . . 134.24(18) ?
N4 C18 C25 C30 . . . . -47.0(3) ?
N5 N6 C33 C32 . . . . 0.52(19) ?
N5 N6 C33 C40 . . . . -179.48(16) ?
N5 N6 B1 N2 . . . . -51.36(18) ?
N5 N6 B1 N4 . . . . 68.71(18) ?
N5 C31 C32 C33 . . . . -1.6(2) ?
N5 C31 C34 C35 . . . . -129.06(18) ?
N5 C31 C34 C39 . . . . 52.7(2) ?
N6 N5 C31 C32 . . . . 1.88(19) ?
N6 N5 C31 C34 . . . . -173.71(14) ?
N6 C33 C40 C41 . . . . -48.7(3) ?
N6 C33 C40 C45 . . . . 134.98(18) ?
N7 C47 C48 C49 . . . . 176.2(3) ?
N7 C51 C52 C53 . . . . 179.3(5) ?
N7 C47A C48A C49A . . . . 55.3(16) ?
N7 C51A C52A C53A . . . . 174.2(13) ?
C1 N1 N2 C3 . . . . 0.62(17) ?
C1 N1 N2 B1 . . . . -166.56(14) ?
C1 C2 C3 N2 . . . . 0.22(18) ?
C1 C2 C3 C10 . . . . -178.28(16) ?
C1 C4 C5 C6 . . . . 178.77(18) ?
C1 C4 C9 C8 . . . . -179.26(19) ?
C2 C1 C4 C5 . . . . 151.79(18) ?
C2 C1 C4 C9 . . . . -27.9(3) ?
C2 C3 C10 C11 . . . . -53.1(3) ?
C2 C3 C10 C15 . . . . 124.3(2) ?
C3 N2 B1 N4 . . . . 130.31(16) ?
C3 N2 B1 N6 . . . . -110.72(17) ?
C3 C10 C11 C12 . . . . 178.70(16) ?
C3 C10 C15 C14 . . . . -178.28(17) ?
C4 C1 C2 C3 . . . . 179.44(16) ?
C4 C5 C6 C7 . . . . 1.0(3) ?
C5 C4 C9 C8 . . . . 1.0(3) ?
C5 C6 C7 C8 . . . . 0.1(4) ?
C6 C7 C8 C9 . . . . -0.6(4) ?
C7 C8 C9 C4 . . . . 0.0(3) ?
C9 C4 C5 C6 . . . . -1.5(3) ?
C10 C11 C12 C13 . . . . -0.8(3) ?
C11 C10 C15 C14 . . . . -0.8(3) ?
C11 C12 C13 C14 . . . . -0.1(3) ?
C12 C13 C14 C15 . . . . 0.5(3) ?
C13 C14 C15 C10 . . . . 0.0(3) ?
C15 C10 C11 C12 . . . . 1.2(3) ?
C16 N3 N4 C18 . . . . -1.05(18) ?
C16 N3 N4 B1 . . . . -177.19(14) ?
C16 C17 C18 N4 . . . . 0.7(2) ?
C16 C17 C18 C25 . . . . -179.15(17) ?
C16 C19 C20 C21 . . . . 179.21(17) ?
C16 C19 C24 C23 . . . . -178.91(18) ?
C17 C16 C19 C20 . . . . -136.7(2) ?
C17 C16 C19 C24 . . . . 40.9(3) ?
C17 C18 C25 C26 . . . . -46.0(3) ?
C17 C18 C25 C30 . . . . 132.8(2) ?
C18 N4 B1 N2 . . . . -109.72(19) ?
C18 N4 B1 N6 . . . . 131.89(17) ?
C18 C25 C26 C27 . . . . -179.43(17) ?
C18 C25 C30 C29 . . . . 179.02(18) ?
C19 C16 C17 C18 . . . . 174.85(17) ?
C19 C20 C21 C22 . . . . -0.5(3) ?
C20 C19 C24 C23 . . . . -1.3(3) ?
C20 C21 C22 C23 . . . . -0.9(3) ?
C21 C22 C23 C24 . . . . 1.2(3) ?
C22 C23 C24 C19 . . . . -0.1(3) ?
C24 C19 C20 C21 . . . . 1.6(3) ?
C25 C26 C27 C28 . . . . -0.2(3) ?
C26 C25 C30 C29 . . . . -2.2(3) ?
C26 C27 C28 C29 . . . . -0.8(3) ?
C27 C28 C29 C30 . . . . 0.4(3) ?
C28 C29 C30 C25 . . . . 1.2(3) ?
C30 C25 C26 C27 . . . . 1.7(3) ?
C31 N5 N6 C33 . . . . -1.48(18) ?
C31 N5 N6 B1 . . . . -178.63(14) ?
C31 C32 C33 N6 . . . . 0.61(19) ?
C31 C32 C33 C40 . . . . -179.39(17) ?
C31 C34 C35 C36 . . . . 179.91(16) ?
C31 C34 C39 C38 . . . . 178.60(16) ?
C32 C31 C34 C35 . . . . 56.2(2) ?
C32 C31 C34 C39 . . . . -122.1(2) ?
C32 C33 C40 C41 . . . . 131.3(2) ?
C32 C33 C40 C45 . . . . -45.0(3) ?
C33 N6 B1 N2 . . . . 132.20(17) ?
C33 N6 B1 N4 . . . . -107.73(19) ?
C33 C40 C41 C42 . . . . -176.15(17) ?
C33 C40 C45 C44 . . . . 176.22(18) ?
C34 C31 C32 C33 . . . . 173.69(16) ?
C34 C35 C36 C37 . . . . 1.9(3) ?
C35 C34 C39 C38 . . . . 0.3(3) ?
C35 C36 C37 C38 . . . . -0.4(3) ?
C36 C37 C38 C39 . . . . -1.1(3) ?
C37 C38 C39 C34 . . . . 1.1(3) ?
C39 C34 C35 C36 . . . . -1.8(3) ?
C40 C41 C42 C43 . . . . 0.2(3) ?
C41 C40 C45 C44 . . . . -0.3(3) ?
C41 C42 C43 C44 . . . . -0.4(3) ?
C42 C43 C44 C45 . . . . 0.2(4) ?
C43 C44 C45 C40 . . . . 0.1(3) ?
C45 C40 C41 C42 . . . . 0.1(3) ?
C46 N7 C47 C48 . . . . -106.2(3) ?
C46 N7 C51 C52 . . . . -136.1(6) ?
C46 N7 C47A C48A . . . . -129.7(8) ?
C46 N7 C51A C52A . . . . -145.2(11) ?
B1 N2 C3 C2 . . . . 165.51(15) ?
B1 N2 C3 C10 . . . . -15.9(3) ?
B1 N4 C18 C17 . . . . 175.73(16) ?
B1 N4 C18 C25 . . . . -4.4(3) ?
B1 N6 C33 C32 . . . . 177.22(16) ?
B1 N6 C33 C40 . . . . -2.8(3) ?
C47 N7 C46 S1 . . . . 172.1(2) ?
C47 N7 C46 S2 . . . . -7.9(3) ?
C47 N7 C51 C52 . . . . 59.9(8) ?
C47 C48 C49 C50 . . . . 164.6(3) ?
C51 N7 C46 S1 . . . . 8.6(4) ?
C51 N7 C46 S2 . . . . -171.4(3) ?
C51 N7 C47 C48 . . . . 57.8(5) ?
C51 C52 C53 C54 . . . . 174.6(6) ?
C47A N7 C46 S1 . . . . -150.4(7) ?
C47A N7 C46 S2 . . . . 29.6(8) ?
C47A N7 C51A C52A . . . . 0.4(17) ?
C47A C48A C49A C50A . . . . -171.0(13) ?
C51A N7 C46 S1 . . . . -9.3(9) ?
C51A N7 C46 S2 . . . . 170.8(9) ?
C51A N7 C47A C48A . . . . 84.2(13) ?
C51A C52A C53A C54A . . . . -171.2(15) ?

_cod_database_fobs_code 2022242
