#------------------------------------------------------------------------------
#$Date: 2018-03-14 09:11:19 +0200 (Wed, 14 Mar 2018) $
#$Revision: 206944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/24/2242428.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_2242428
loop_
_publ_author_name
'Oxley, Benjamin M.'
'Mash, Brandon'
'Zeller, Matthias'
'Banziger, Susannah'
'Ren, Tong'
_publ_section_title
;
 Crystal structures of 5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane
 cobalt(III) mono-phenylacetylide and bis-phenylacetylide
;
_journal_coeditor_code           VM2209
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              522
_journal_page_last               529
_journal_paper_doi               10.1107/S2056989018003997
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'2[Co (C8 H5)2 (C12 H28 N4)] (C F3 S O3)2, C H2 Cl2'
_chemical_formula_moiety
'2(C28 H38 Co N4 +), 2(C F3 O3 S -), C H2 Cl2'
_chemical_formula_sum            'C59 H78 Cl2 Co2 F6 N8 O6 S2'
_chemical_formula_weight         1362.17
_chemical_name_systematic
'(5,12-Dimethyl-1,4,8,11-tetraazacyclotetradecane)bis(phenylethynyl)cobalt(III) trifluoromethanesulfonate--dichloromethane (2/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 105.3260(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0263(7)
_cell_length_b                   12.3999(5)
_cell_length_c                   21.9164(14)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.9243
_cell_measurement_theta_min      3.2855
_cell_volume                     3152.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and
SHELXLE (Hübschle et al.,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54456
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.206
_diffrn_reflns_theta_min         2.891
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.557
_refine_ls_abs_structure_details
;
Flack x determined using 6987 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         22462
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0340
_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)+(0.0368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                18066
_reflns_number_total             22462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vm2209sup1.cif
_cod_data_source_block           2
_cod_database_code               2242428
_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   0.753
_shelx_estimated_absorpt_t_max   0.929
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.22599(2) 0.74080(2) 0.48710(2) 0.01937(6) Uani d 1 . .
N N1 0.17596(16) 0.88594(16) 0.50613(9) 0.0250(4) Uani d 1 . .
H H1N 0.202133 0.936824 0.477355 0.030 Uiso calc 1 . .
N N2 0.06447(15) 0.72137(15) 0.43196(8) 0.0259(4) Uani d 1 . .
H H2N 0.022958 0.677507 0.457303 0.031 Uiso calc 1 . .
N N3 0.27611(17) 0.59624(16) 0.46631(10) 0.0293(4) Uani d 1 . .
H H3N 0.248908 0.543705 0.493847 0.035 Uiso calc 1 . .
N N4 0.38659(15) 0.75942(16) 0.54171(9) 0.0273(4) Uani d 1 . .
H H4N 0.429277 0.802430 0.516602 0.033 Uiso calc 1 . .
C C1 0.18010(17) 0.67531(17) 0.55641(10) 0.0221(4) Uani d 1 . .
C C2 0.15508(18) 0.62530(17) 0.59859(10) 0.0233(4) Uani d 1 . .
C C3 0.12824(17) 0.56768(17) 0.64983(9) 0.0222(4) Uani d 1 . .
C C4 0.0332(2) 0.5971(2) 0.67176(11) 0.0295(5) Uani d 1 . .
H H4 -0.014296 0.655535 0.652466 0.035 Uiso calc 1 . .
C C5 0.0077(2) 0.5419(3) 0.72122(11) 0.0381(5) Uani d 1 . .
H H5 -0.057567 0.562021 0.735349 0.046 Uiso calc 1 . .
C C6 0.0764(2) 0.4581(3) 0.74996(11) 0.0428(7) Uani d 1 . .
H H6 0.058562 0.420360 0.783891 0.051 Uiso calc 1 . .
C C7 0.1710(2) 0.4285(2) 0.72980(11) 0.0396(6) Uani d 1 . .
H H7 0.218782 0.371064 0.750254 0.048 Uiso calc 1 . .
C C8 0.19740(19) 0.4824(2) 0.67952(11) 0.0302(5) Uani d 1 . .
H H8 0.262372 0.460982 0.665481 0.036 Uiso calc 1 . .
C C9 0.27097(17) 0.80612(19) 0.41753(10) 0.0245(4) Uani d 1 . .
C C10 0.29546(19) 0.85630(19) 0.37578(10) 0.0269(4) Uani d 1 . .
C C11 0.32411(19) 0.91203(17) 0.32458(10) 0.0249(4) Uani d 1 . .
C C12 0.2475(2) 0.91150(19) 0.26354(11) 0.0295(5) Uani d 1 . .
H H12 0.175605 0.875309 0.256457 0.035 Uiso calc 1 . .
C C13 0.2760(2) 0.9629(2) 0.21413(12) 0.0367(5) Uani d 1 . .
H H13 0.223904 0.961540 0.173143 0.044 Uiso calc 1 . .
C C14 0.3799(3) 1.0166(2) 0.22371(13) 0.0398(6) Uani d 1 . .
H H14 0.398795 1.052703 0.189565 0.048 Uiso calc 1 . .
C C15 0.4562(3) 1.0175(2) 0.28327(15) 0.0434(7) Uani d 1 . .
H H15 0.527715 1.054196 0.290004 0.052 Uiso calc 1 . .
C C16 0.4288(2) 0.9653(2) 0.33284(13) 0.0353(5) Uani d 1 . .
H H16 0.482443 0.965683 0.373394 0.042 Uiso calc 1 . .
C C17 0.04871(19) 0.8884(2) 0.48645(11) 0.0298(5) Uani d 1 . .
H H17A 0.021143 0.963983 0.481517 0.036 Uiso calc 1 . .
H H17B 0.017350 0.853221 0.518891 0.036 Uiso calc 1 . .
C C18 0.00871(19) 0.8294(2) 0.42431(11) 0.0300(5) Uani d 1 . .
H H18A -0.076223 0.821484 0.412549 0.036 Uiso calc 1 . .
H H18B 0.030624 0.870218 0.390447 0.036 Uiso calc 1 . .
C C19 0.0467(2) 0.6646(2) 0.37000(11) 0.0342(5) Uani d 1 . .
H H19 0.085022 0.708200 0.342979 0.041 Uiso calc 1 . .
C C20 0.1039(3) 0.5545(2) 0.37961(13) 0.0428(6) Uani d 1 . .
H H20A 0.074878 0.514498 0.411330 0.051 Uiso calc 1 . .
H H20B 0.080063 0.514157 0.339277 0.051 Uiso calc 1 . .
C C21 0.2337(2) 0.5562(2) 0.40102(12) 0.0399(6) Uani d 1 . .
H H21A 0.263483 0.482366 0.398441 0.048 Uiso calc 1 . .
H H21B 0.263566 0.602939 0.372306 0.048 Uiso calc 1 . .
C C22 0.4035(2) 0.5954(2) 0.48753(14) 0.0371(6) Uani d 1 . .
H H22A 0.435929 0.633284 0.456378 0.045 Uiso calc 1 . .
H H22B 0.432306 0.520229 0.491584 0.045 Uiso calc 1 . .
C C23 0.4389(2) 0.6508(2) 0.54976(13) 0.0356(5) Uani d 1 . .
H H23A 0.411949 0.609614 0.581826 0.043 Uiso calc 1 . .
H H23B 0.524007 0.656398 0.564058 0.043 Uiso calc 1 . .
C C24 0.40217(19) 0.8167(2) 0.60386(10) 0.0326(5) Uani d 1 . .
H H24 0.359511 0.775144 0.629613 0.039 Uiso calc 1 . .
C C25 0.3503(2) 0.9283(2) 0.59300(12) 0.0365(5) Uani d 1 . .
H H25A 0.381785 0.965599 0.561265 0.044 Uiso calc 1 . .
H H25B 0.374679 0.969513 0.633007 0.044 Uiso calc 1 . .
C C26 0.2197(2) 0.9300(2) 0.57045(11) 0.0315(5) Uani d 1 . .
H H26A 0.187701 0.887380 0.600058 0.038 Uiso calc 1 . .
H H26B 0.192377 1.005220 0.571076 0.038 Uiso calc 1 . .
C C27 -0.0805(3) 0.6548(3) 0.33523(13) 0.0485(7) Uani d 1 . .
H H27A -0.088185 0.621984 0.293640 0.073 Uiso calc 1 . .
H H27B -0.115760 0.726632 0.329807 0.073 Uiso calc 1 . .
H H27C -0.119498 0.609501 0.359861 0.073 Uiso calc 1 . .
C C28 0.5295(2) 0.8221(3) 0.64130(14) 0.0497(7) Uani d 1 . .
H H28A 0.560187 0.748794 0.649729 0.075 Uiso calc 1 . .
H H28B 0.536036 0.859537 0.681479 0.075 Uiso calc 1 . .
H H28C 0.573378 0.861355 0.616608 0.075 Uiso calc 1 . .
Co Co2 0.23261(2) 0.54263(2) 0.01865(2) 0.01757(6) Uani d 1 . .
N N5 0.29019(15) 0.69043(15) 0.04341(9) 0.0244(4) Uani d 1 . .
H H5N 0.233963 0.741032 0.015845 0.029 Uiso calc 1 . .
N N6 0.34959(14) 0.53764(17) -0.03178(8) 0.0239(3) Uani d 1 . .
H H6N 0.417814 0.498958 -0.004586 0.029 Uiso calc 1 . .
N N7 0.17491(15) 0.39501(15) -0.00536(8) 0.0223(3) Uani d 1 . .
H H7N 0.230683 0.344403 0.022503 0.027 Uiso calc 1 . .
N N8 0.11669(14) 0.54874(15) 0.06975(7) 0.0216(3) Uani d 1 . .
H H8N 0.048813 0.589607 0.043873 0.026 Uiso calc 1 . .
C C29 0.34839(17) 0.48017(17) 0.08770(9) 0.0219(4) Uani d 1 . .
C C30 0.42740(18) 0.43525(18) 0.12509(9) 0.0235(4) Uani d 1 . .
C C31 0.52463(17) 0.38645(18) 0.16944(9) 0.0222(4) Uani d 1 . .
C C32 0.53286(19) 0.27573(19) 0.17816(11) 0.0286(5) Uani d 1 . .
H H32 0.472746 0.230256 0.155126 0.034 Uiso calc 1 . .
C C33 0.6291(2) 0.2308(2) 0.22065(11) 0.0348(5) Uani d 1 . .
H H33 0.633967 0.154775 0.226044 0.042 Uiso calc 1 . .
C C34 0.71686(19) 0.2948(2) 0.25480(10) 0.0352(5) Uani d 1 . .
H H34 0.781918 0.263504 0.283697 0.042 Uiso calc 1 . .
C C35 0.7094(2) 0.4057(2) 0.24661(12) 0.0397(6) Uani d 1 . .
H H35 0.769803 0.450554 0.269971 0.048 Uiso calc 1 . .
C C36 0.6140(2) 0.4516(2) 0.20435(11) 0.0326(5) Uani d 1 . .
H H36 0.609529 0.527630 0.199170 0.039 Uiso calc 1 . .
C C37 0.12161(16) 0.60579(17) -0.05219(9) 0.0208(4) Uani d 1 . .
C C38 0.05723(17) 0.65390(17) -0.09550(9) 0.0218(4) Uani d 1 . .
C C39 -0.01624(17) 0.70998(17) -0.14853(9) 0.0213(4) Uani d 1 . .
C C40 -0.13659(19) 0.70282(19) -0.16176(10) 0.0275(4) Uani d 1 . .
H H40 -0.170556 0.660721 -0.135243 0.033 Uiso calc 1 . .
C C41 -0.2068(2) 0.7569(2) -0.21348(11) 0.0362(5) Uani d 1 . .
H H41 -0.288337 0.752055 -0.221974 0.043 Uiso calc 1 . .
C C42 -0.1575(2) 0.8180(2) -0.25253(11) 0.0393(6) Uani d 1 . .
H H42 -0.205294 0.854604 -0.287930 0.047 Uiso calc 1 . .
C C43 -0.0389(2) 0.8256(2) -0.23998(11) 0.0357(5) Uani d 1 . .
H H43 -0.005428 0.867340 -0.266854 0.043 Uiso calc 1 . .
C C44 0.03152(19) 0.77238(18) -0.18824(10) 0.0274(4) Uani d 1 . .
H H44 0.112915 0.778514 -0.179796 0.033 Uiso calc 1 . .
C C45 0.40012(19) 0.7033(2) 0.02585(12) 0.0306(5) Uani d 1 . .
H H45A 0.463891 0.669858 0.058398 0.037 Uiso calc 1 . .
H H45B 0.417709 0.780841 0.022930 0.037 Uiso calc 1 . .
C C46 0.3882(2) 0.6496(2) -0.03681(12) 0.0302(5) Uani d 1 . .
H H46A 0.331146 0.688619 -0.070426 0.036 Uiso calc 1 . .
H H46B 0.463140 0.649889 -0.047581 0.036 Uiso calc 1 . .
C C47 0.32107(19) 0.4804(2) -0.09431(10) 0.0270(4) Uani d 1 . .
H H47 0.258128 0.520900 -0.124563 0.032 Uiso calc 1 . .
C C48 0.2788(2) 0.3669(2) -0.08736(11) 0.0295(5) Uani d 1 . .
H H48A 0.337745 0.329309 -0.054003 0.035 Uiso calc 1 . .
H H48B 0.271897 0.327716 -0.127544 0.035 Uiso calc 1 . .
C C49 0.1639(2) 0.36053(19) -0.07085(10) 0.0280(4) Uani d 1 . .
H H49A 0.107004 0.407064 -0.100105 0.034 Uiso calc 1 . .
H H49B 0.134997 0.285437 -0.076387 0.034 Uiso calc 1 . .
C C50 0.06417(18) 0.38286(19) 0.01145(10) 0.0261(4) Uani d 1 . .
H H50A 0.045586 0.305520 0.014122 0.031 Uiso calc 1 . .
H H50B 0.001079 0.417187 -0.021125 0.031 Uiso calc 1 . .
C C51 0.07717(19) 0.43658(18) 0.07439(11) 0.0270(4) Uani d 1 . .
H H51A 0.002443 0.436712 0.085388 0.032 Uiso calc 1 . .
H H51B 0.134125 0.397073 0.107800 0.032 Uiso calc 1 . .
C C52 0.15078(19) 0.6018(2) 0.13300(10) 0.0275(4) Uani d 1 . .
H H52 0.217019 0.560464 0.160068 0.033 Uiso calc 1 . .
C C53 0.1913(2) 0.7163(2) 0.12757(11) 0.0332(5) Uani d 1 . .
H H53A 0.130624 0.755035 0.095749 0.040 Uiso calc 1 . .
H H53B 0.200141 0.752920 0.168719 0.040 Uiso calc 1 . .
C C54 0.3029(2) 0.7258(2) 0.10930(11) 0.0309(5) Uani d 1 . .
H H54A 0.329227 0.801741 0.113948 0.037 Uiso calc 1 . .
H H54B 0.362415 0.681190 0.138227 0.037 Uiso calc 1 . .
C C55 0.4260(2) 0.4763(2) -0.12123(12) 0.0355(5) Uani d 1 . .
H H55A 0.404487 0.441802 -0.162925 0.053 Uiso calc 1 . .
H H55B 0.487589 0.434797 -0.092717 0.053 Uiso calc 1 . .
H H55C 0.453063 0.549845 -0.125312 0.053 Uiso calc 1 . .
C C56 0.0530(2) 0.6009(2) 0.16609(12) 0.0381(6) Uani d 1 . .
H H56A -0.015181 0.636318 0.139012 0.057 Uiso calc 1 . .
H H56B 0.077832 0.639574 0.206404 0.057 Uiso calc 1 . .
H H56C 0.034031 0.526216 0.173953 0.057 Uiso calc 1 . .
S S1 0.6918(7) 0.8003(6) 0.4734(3) 0.0332(11) Uani d 0.50(2) A 1
O O1 0.6705(15) 0.7293(12) 0.4194(5) 0.099(4) Uani d 0.50(2) A 1
O O2 0.7769(14) 0.8842(10) 0.4875(8) 0.049(3) Uani d 0.50(2) A 1
O O3 0.5941(9) 0.8222(11) 0.4981(7) 0.045(2) Uani d 0.50(2) A 1
F F1 0.8656(9) 0.6762(12) 0.5194(7) 0.054(2) Uani d 0.50(2) A 1
F F2 0.7082(10) 0.6104(7) 0.5296(6) 0.054(2) Uani d 0.50(2) A 1
F F3 0.7786(8) 0.7397(10) 0.5895(4) 0.062(2) Uani d 0.50(2) A 1
C C57 0.7676(10) 0.7009(9) 0.5326(5) 0.037(2) Uani d 0.50(2) A 1
S S1B 0.7044(6) 0.7879(6) 0.4723(3) 0.0309(9) Uani d 0.50(2) A 2
O O1B 0.7133(8) 0.7290(9) 0.4177(4) 0.055(2) Uani d 0.50(2) A 2
O O2B 0.7640(16) 0.8870(12) 0.4692(7) 0.050(3) Uani d 0.50(2) A 2
O O3B 0.5915(9) 0.8073(13) 0.4787(5) 0.045(2) Uani d 0.50(2) A 2
F F1B 0.8866(9) 0.6754(12) 0.5320(5) 0.0443(17) Uani d 0.50(2) A 2
F F2B 0.7322(10) 0.6263(10) 0.5491(7) 0.067(3) Uani d 0.50(2) A 2
F F3B 0.8162(13) 0.7693(10) 0.5904(5) 0.081(3) Uani d 0.50(2) A 2
C C57B 0.7849(11) 0.7114(10) 0.5378(6) 0.036(2) Uani d 0.50(2) A 2
S S2 0.76108(5) 0.56611(5) -0.01361(3) 0.03150(14) Uani d 1 . .
O O4 0.7606(2) 0.4696(2) -0.04905(13) 0.0746(9) Uani d 1 . .
O O5 0.87335(14) 0.61100(16) 0.01408(9) 0.0363(4) Uani d 1 . .
O O6 0.67605(17) 0.6462(2) -0.04039(13) 0.0700(8) Uani d 1 . .
F F4 0.78556(16) 0.44510(19) 0.08685(11) 0.0708(7) Uani d 1 . .
F F5 0.61133(13) 0.47501(17) 0.03822(9) 0.0522(5) Uani d 1 . .
F F6 0.7121(2) 0.59882(19) 0.09421(10) 0.0754(7) Uani d 1 . .
C C58 0.7159(2) 0.5187(2) 0.05455(12) 0.0333(5) Uani d 1 . .
C C59 0.4912(6) 0.7261(7) 0.2843(4) 0.052(2) Uani d 0.545(12) B 1
H H59A 0.435121 0.784819 0.268751 0.062 Uiso calc 0.545(12) B 1
H H59B 0.528091 0.739423 0.329702 0.062 Uiso calc 0.545(12) B 1
Cl Cl1 0.4161(7) 0.6001(5) 0.2761(3) 0.0557(11) Uani d 0.545(12) B 1
Cl Cl2 0.5971(4) 0.7286(3) 0.24236(19) 0.0778(8) Uani d 0.545(12) B 1
C C59B 0.5033(7) 0.6857(7) 0.3089(4) 0.0481(19) Uani d 0.455(12) B 2
H H59C 0.566395 0.643628 0.337059 0.058 Uiso calc 0.455(12) B 2
H H59D 0.477247 0.740591 0.334912 0.058 Uiso calc 0.455(12) B 2
Cl Cl1B 0.3905(8) 0.6011(7) 0.2748(4) 0.0624(17) Uani d 0.455(12) B 2
Cl Cl2B 0.5550(6) 0.7505(3) 0.24951(15) 0.0614(13) Uani d 0.455(12) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C9 Co1 C1 179.67(9) y
C9 Co1 N1 87.08(9) y
C1 Co1 N1 92.91(8) y
C9 Co1 N3 91.84(9) y
C1 Co1 N3 88.17(9) y
N1 Co1 N3 178.87(8) y
C9 Co1 N4 89.79(8) y
C1 Co1 N4 90.54(8) y
N1 Co1 N4 93.92(8) y
N3 Co1 N4 86.43(8) y
C9 Co1 N2 90.20(8) y
C1 Co1 N2 89.47(8) y
N1 Co1 N2 86.35(8) y
N3 Co1 N2 93.30(8) y
N4 Co1 N2 179.73(9) y
C26 N1 C17 110.60(18) ?
C26 N1 Co1 119.21(15) ?
C17 N1 Co1 107.90(14) ?
C26 N1 H1N 106.1 ?
C17 N1 H1N 106.1 ?
Co1 N1 H1N 106.1 ?
C18 N2 C19 111.72(18) ?
C18 N2 Co1 107.15(13) ?
C19 N2 Co1 119.05(15) ?
C18 N2 H2N 106.0 ?
C19 N2 H2N 106.0 ?
Co1 N2 H2N 106.0 ?
C21 N3 C22 111.53(19) ?
C21 N3 Co1 118.69(16) ?
C22 N3 Co1 106.67(15) ?
C21 N3 H3N 106.4 ?
C22 N3 H3N 106.4 ?
Co1 N3 H3N 106.4 ?
C23 N4 C24 112.04(19) ?
C23 N4 Co1 106.26(15) ?
C24 N4 Co1 117.80(14) ?
C23 N4 H4N 106.7 ?
C24 N4 H4N 106.7 ?
Co1 N4 H4N 106.7 ?
C2 C1 Co1 174.06(19) y
C1 C2 C3 178.3(2) ?
C8 C3 C4 118.5(2) ?
C8 C3 C2 120.8(2) ?
C4 C3 C2 120.7(2) ?
C5 C4 C3 120.7(2) ?
C5 C4 H4 119.7 ?
C3 C4 H4 119.7 ?
C6 C5 C4 120.2(2) ?
C6 C5 H5 119.9 ?
C4 C5 H5 119.9 ?
C5 C6 C7 120.2(2) ?
C5 C6 H6 119.9 ?
C7 C6 H6 119.9 ?
C6 C7 C8 120.5(3) ?
C6 C7 H7 119.8 ?
C8 C7 H7 119.8 ?
C7 C8 C3 119.9(2) ?
C7 C8 H8 120.0 ?
C3 C8 H8 120.0 ?
C10 C9 Co1 173.7(2) ?
C9 C10 C11 177.6(2) ?
C16 C11 C12 117.9(2) ?
C16 C11 C10 121.5(2) ?
C12 C11 C10 120.5(2) ?
C13 C12 C11 120.6(2) ?
C13 C12 H12 119.7 ?
C11 C12 H12 119.7 ?
C12 C13 C14 120.5(2) ?
C12 C13 H13 119.8 ?
C14 C13 H13 119.8 ?
C13 C14 C15 119.7(2) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
C16 C15 C14 120.3(3) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C15 C16 C11 121.1(3) ?
C15 C16 H16 119.4 ?
C11 C16 H16 119.4 ?
N1 C17 C18 108.18(18) ?
N1 C17 H17A 110.1 ?
C18 C17 H17A 110.1 ?
N1 C17 H17B 110.1 ?
C18 C17 H17B 110.1 ?
H17A C17 H17B 108.4 ?
N2 C18 C17 107.98(18) ?
N2 C18 H18A 110.1 ?
C17 C18 H18A 110.1 ?
N2 C18 H18B 110.1 ?
C17 C18 H18B 110.1 ?
H18A C18 H18B 108.4 ?
N2 C19 C20 110.3(2) ?
N2 C19 C27 112.1(2) ?
C20 C19 C27 110.9(2) ?
N2 C19 H19 107.8 ?
C20 C19 H19 107.8 ?
C27 C19 H19 107.8 ?
C21 C20 C19 115.2(2) ?
C21 C20 H20A 108.5 ?
C19 C20 H20A 108.5 ?
C21 C20 H20B 108.5 ?
C19 C20 H20B 108.5 ?
H20A C20 H20B 107.5 ?
N3 C21 C20 111.8(2) ?
N3 C21 H21A 109.3 ?
C20 C21 H21A 109.3 ?
N3 C21 H21B 109.3 ?
C20 C21 H21B 109.3 ?
H21A C21 H21B 107.9 ?
N3 C22 C23 107.92(19) ?
N3 C22 H22A 110.1 ?
C23 C22 H22A 110.1 ?
N3 C22 H22B 110.1 ?
C23 C22 H22B 110.1 ?
H22A C22 H22B 108.4 ?
N4 C23 C22 107.6(2) ?
N4 C23 H23A 110.2 ?
C22 C23 H23A 110.2 ?
N4 C23 H23B 110.2 ?
C22 C23 H23B 110.2 ?
H23A C23 H23B 108.5 ?
N4 C24 C25 110.03(19) ?
N4 C24 C28 111.9(2) ?
C25 C24 C28 110.9(2) ?
N4 C24 H24 108.0 ?
C25 C24 H24 108.0 ?
C28 C24 H24 108.0 ?
C24 C25 C26 114.4(2) ?
C24 C25 H25A 108.7 ?
C26 C25 H25A 108.7 ?
C24 C25 H25B 108.7 ?
C26 C25 H25B 108.7 ?
H25A C25 H25B 107.6 ?
N1 C26 C25 112.5(2) ?
N1 C26 H26A 109.1 ?
C25 C26 H26A 109.1 ?
N1 C26 H26B 109.1 ?
C25 C26 H26B 109.1 ?
H26A C26 H26B 107.8 ?
C19 C27 H27A 109.5 ?
C19 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C19 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C24 C28 H28A 109.5 ?
C24 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C24 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C37 Co2 C29 177.67(9) y
C37 Co2 N7 92.41(8) y
C29 Co2 N7 88.10(8) y
C37 Co2 N5 87.84(8) y
C29 Co2 N5 91.66(8) y
N7 Co2 N5 179.53(8) y
C37 Co2 N6 90.34(8) y
C29 Co2 N6 87.36(8) y
N7 Co2 N6 94.17(8) y
N5 Co2 N6 86.23(8) y
C37 Co2 N8 89.93(8) y
C29 Co2 N8 92.37(8) y
N7 Co2 N8 86.38(7) y
N5 Co2 N8 93.23(8) y
N6 Co2 N8 179.38(8) y
C54 N5 C45 110.68(17) ?
C54 N5 Co2 118.69(14) ?
C45 N5 Co2 107.45(14) ?
C54 N5 H5N 106.4 ?
C45 N5 H5N 106.4 ?
Co2 N5 H5N 106.4 ?
C46 N6 C47 112.16(17) ?
C46 N6 Co2 106.98(14) ?
C47 N6 Co2 119.56(13) ?
C46 N6 H6N 105.7 ?
C47 N6 H6N 105.7 ?
Co2 N6 H6N 105.7 ?
C49 N7 C50 111.01(17) ?
C49 N7 Co2 117.62(14) ?
C50 N7 Co2 107.65(14) ?
C49 N7 H7N 106.7 ?
C50 N7 H7N 106.7 ?
Co2 N7 H7N 106.7 ?
C51 N8 C52 111.41(16) ?
C51 N8 Co2 106.60(13) ?
C52 N8 Co2 118.33(13) ?
C51 N8 H8N 106.6 ?
C52 N8 H8N 106.6 ?
Co2 N8 H8N 106.6 ?
C30 C29 Co2 171.40(19) y
C29 C30 C31 177.2(2) ?
C32 C31 C36 118.65(19) ?
C32 C31 C30 121.6(2) ?
C36 C31 C30 119.7(2) ?
C31 C32 C33 120.3(2) ?
C31 C32 H32 119.9 ?
C33 C32 H32 119.9 ?
C34 C33 C32 121.0(2) ?
C34 C33 H33 119.5 ?
C32 C33 H33 119.5 ?
C33 C34 C35 119.3(2) ?
C33 C34 H34 120.4 ?
C35 C34 H34 120.4 ?
C34 C35 C36 120.3(2) ?
C34 C35 H35 119.8 ?
C36 C35 H35 119.8 ?
C35 C36 C31 120.5(2) ?
C35 C36 H36 119.8 ?
C31 C36 H36 119.8 ?
C38 C37 Co2 174.23(19) ?
C37 C38 C39 177.7(2) ?
C44 C39 C40 118.59(18) ?
C44 C39 C38 120.33(19) ?
C40 C39 C38 121.08(19) ?
C41 C40 C39 120.6(2) ?
C41 C40 H40 119.7 ?
C39 C40 H40 119.7 ?
C42 C41 C40 119.9(2) ?
C42 C41 H41 120.1 ?
C40 C41 H41 120.1 ?
C43 C42 C41 120.1(2) ?
C43 C42 H42 120.0 ?
C41 C42 H42 120.0 ?
C42 C43 C44 120.3(2) ?
C42 C43 H43 119.9 ?
C44 C43 H43 119.9 ?
C43 C44 C39 120.6(2) ?
C43 C44 H44 119.7 ?
C39 C44 H44 119.7 ?
N5 C45 C46 108.36(18) ?
N5 C45 H45A 110.0 ?
C46 C45 H45A 110.0 ?
N5 C45 H45B 110.0 ?
C46 C45 H45B 110.0 ?
H45A C45 H45B 108.4 ?
N6 C46 C45 107.75(19) ?
N6 C46 H46A 110.2 ?
C45 C46 H46A 110.2 ?
N6 C46 H46B 110.2 ?
C45 C46 H46B 110.2 ?
H46A C46 H46B 108.5 ?
N6 C47 C48 110.43(18) ?
N6 C47 C55 110.81(19) ?
C48 C47 C55 109.9(2) ?
N6 C47 H47 108.5 ?
C48 C47 H47 108.5 ?
C55 C47 H47 108.5 ?
C47 C48 C49 115.0(2) ?
C47 C48 H48A 108.5 ?
C49 C48 H48A 108.5 ?
C47 C48 H48B 108.5 ?
C49 C48 H48B 108.5 ?
H48A C48 H48B 107.5 ?
N7 C49 C48 111.35(18) ?
N7 C49 H49A 109.4 ?
C48 C49 H49A 109.4 ?
N7 C49 H49B 109.4 ?
C48 C49 H49B 109.4 ?
H49A C49 H49B 108.0 ?
N7 C50 C51 107.53(17) ?
N7 C50 H50A 110.2 ?
C51 C50 H50A 110.2 ?
N7 C50 H50B 110.2 ?
C51 C50 H50B 110.2 ?
H50A C50 H50B 108.5 ?
N8 C51 C50 108.08(17) ?
N8 C51 H51A 110.1 ?
C50 C51 H51A 110.1 ?
N8 C51 H51B 110.1 ?
C50 C51 H51B 110.1 ?
H51A C51 H51B 108.4 ?
N8 C52 C53 110.84(18) ?
N8 C52 C56 112.26(19) ?
C53 C52 C56 110.3(2) ?
N8 C52 H52 107.8 ?
C53 C52 H52 107.8 ?
C56 C52 H52 107.8 ?
C54 C53 C52 115.0(2) ?
C54 C53 H53A 108.5 ?
C52 C53 H53A 108.5 ?
C54 C53 H53B 108.5 ?
C52 C53 H53B 108.5 ?
H53A C53 H53B 107.5 ?
N5 C54 C53 111.57(18) ?
N5 C54 H54A 109.3 ?
C53 C54 H54A 109.3 ?
N5 C54 H54B 109.3 ?
C53 C54 H54B 109.3 ?
H54A C54 H54B 108.0 ?
C47 C55 H55A 109.5 ?
C47 C55 H55B 109.5 ?
H55A C55 H55B 109.5 ?
C47 C55 H55C 109.5 ?
H55A C55 H55C 109.5 ?
H55B C55 H55C 109.5 ?
C52 C56 H56A 109.5 ?
C52 C56 H56B 109.5 ?
H56A C56 H56B 109.5 ?
C52 C56 H56C 109.5 ?
H56A C56 H56C 109.5 ?
H56B C56 H56C 109.5 ?
O2 S1 O1 125.5(12) ?
O2 S1 O3 112.9(9) ?
O1 S1 O3 115.9(7) ?
O2 S1 C57 98.2(8) ?
O1 S1 C57 96.7(8) ?
O3 S1 C57 99.4(7) ?
F3 C57 F1 115.0(10) ?
F3 C57 F2 106.0(9) ?
F1 C57 F2 107.1(10) ?
F3 C57 S1 109.3(8) ?
F1 C57 S1 107.7(9) ?
F2 C57 S1 111.8(8) ?
O3B S1B O1B 117.0(6) ?
O3B S1B O2B 111.2(11) ?
O1B S1B O2B 104.5(9) ?
O3B S1B C57B 109.9(8) ?
O1B S1B C57B 105.0(7) ?
O2B S1B C57B 108.8(8) ?
F2B C57B F3B 108.5(10) ?
F2B C57B F1B 104.7(11) ?
F3B C57B F1B 102.0(10) ?
F2B C57B S1B 113.7(8) ?
F3B C57B S1B 112.4(9) ?
F1B C57B S1B 114.6(9) ?
O4 S2 O6 117.27(19) ?
O4 S2 O5 115.03(14) ?
O6 S2 O5 113.12(15) ?
O4 S2 C58 102.53(14) ?
O6 S2 C58 102.98(12) ?
O5 S2 C58 103.30(11) ?
F4 C58 F5 106.6(2) ?
F4 C58 F6 107.1(2) ?
F5 C58 F6 106.7(2) ?
F4 C58 S2 112.40(18) ?
F5 C58 S2 112.21(17) ?
F6 C58 S2 111.39(18) ?
Cl2 C59 Cl1 112.2(4) ?
Cl2 C59 H59A 109.2 ?
Cl1 C59 H59A 109.2 ?
Cl2 C59 H59B 109.2 ?
Cl1 C59 H59B 109.2 ?
H59A C59 H59B 107.9 ?
Cl1B C59B Cl2B 110.2(5) ?
Cl1B C59B H59C 109.6 ?
Cl2B C59B H59C 109.6 ?
Cl1B C59B H59D 109.6 ?
Cl2B C59B H59D 109.6 ?
H59C C59B H59D 108.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C9 1.926(2) y
Co1 C1 1.927(2) y
Co1 N1 1.9768(19) y
Co1 N3 1.982(2) y
Co1 N4 1.9985(18) y
Co1 N2 2.0126(18) y
N1 C26 1.473(3) ?
N1 C17 1.477(3) ?
N1 H1N 1.0000 ?
N2 C18 1.487(3) ?
N2 C19 1.494(3) ?
N2 H2N 1.0000 ?
N3 C21 1.472(3) ?
N3 C22 1.479(3) ?
N3 H3N 1.0000 ?
N4 C23 1.478(3) ?
N4 C24 1.503(3) ?
N4 H4N 1.0000 ?
C1 C2 1.215(3) y
C2 C3 1.438(3) y
C3 C8 1.396(3) ?
C3 C4 1.401(3) ?
C4 C5 1.383(3) ?
C4 H4 0.9500 ?
C5 C6 1.373(4) ?
C5 H5 0.9500 ?
C6 C7 1.375(4) ?
C6 H6 0.9500 ?
C7 C8 1.395(3) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C9 C10 1.206(3) y
C10 C11 1.435(3) y
C11 C16 1.391(3) ?
C11 C12 1.409(3) ?
C12 C13 1.376(4) ?
C12 H12 0.9500 ?
C13 C14 1.381(4) ?
C13 H13 0.9500 ?
C14 C15 1.383(4) ?
C14 H14 0.9500 ?
C15 C16 1.377(4) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 C18 1.509(3) ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
C19 C20 1.518(4) ?
C19 C27 1.523(4) ?
C19 H19 1.0000 ?
C20 C21 1.507(4) ?
C20 H20A 0.9900 ?
C20 H20B 0.9900 ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 C23 1.485(4) ?
C22 H22A 0.9900 ?
C22 H22B 0.9900 ?
C23 H23A 0.9900 ?
C23 H23B 0.9900 ?
C24 C25 1.511(4) ?
C24 C28 1.535(3) ?
C24 H24 1.0000 ?
C25 C26 1.517(4) ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
C26 H26A 0.9900 ?
C26 H26B 0.9900 ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C27 H27C 0.9800 ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
Co2 C37 1.9262(19) y
Co2 C29 1.9273(19) y
Co2 N7 1.9789(18) y
Co2 N5 1.9835(18) y
Co2 N6 2.0067(17) y
Co2 N8 2.0071(16) y
N5 C54 1.478(3) ?
N5 C45 1.480(3) ?
N5 H5N 1.0000 ?
N6 C46 1.478(3) ?
N6 C47 1.501(3) ?
N6 H6N 1.0000 ?
N7 C49 1.470(3) ?
N7 C50 1.480(3) ?
N7 H7N 1.0000 ?
N8 C51 1.482(3) ?
N8 C52 1.491(3) ?
N8 H8N 1.0000 ?
C29 C30 1.214(3) y
C30 C31 1.441(3) y
C31 C32 1.386(3) ?
C31 C36 1.399(3) ?
C32 C33 1.395(3) ?
C32 H32 0.9500 ?
C33 C34 1.374(4) ?
C33 H33 0.9500 ?
C34 C35 1.386(4) ?
C34 H34 0.9500 ?
C35 C36 1.392(3) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C37 C38 1.212(3) y
C38 C39 1.440(3) y
C39 C44 1.396(3) ?
C39 C40 1.402(3) ?
C40 C41 1.394(3) ?
C40 H40 0.9500 ?
C41 C42 1.388(4) ?
C41 H41 0.9500 ?
C42 C43 1.383(4) ?
C42 H42 0.9500 ?
C43 C44 1.390(3) ?
C43 H43 0.9500 ?
C44 H44 0.9500 ?
C45 C46 1.498(3) ?
C45 H45A 0.9900 ?
C45 H45B 0.9900 ?
C46 H46A 0.9900 ?
C46 H46B 0.9900 ?
C47 C48 1.517(3) ?
C47 C55 1.528(3) ?
C47 H47 1.0000 ?
C48 C49 1.521(3) ?
C48 H48A 0.9900 ?
C48 H48B 0.9900 ?
C49 H49A 0.9900 ?
C49 H49B 0.9900 ?
C50 C51 1.502(3) ?
C50 H50A 0.9900 ?
C50 H50B 0.9900 ?
C51 H51A 0.9900 ?
C51 H51B 0.9900 ?
C52 C53 1.515(3) ?
C52 C56 1.536(3) ?
C52 H52 1.0000 ?
C53 C54 1.504(3) ?
C53 H53A 0.9900 ?
C53 H53B 0.9900 ?
C54 H54A 0.9900 ?
C54 H54B 0.9900 ?
C55 H55A 0.9800 ?
C55 H55B 0.9800 ?
C55 H55C 0.9800 ?
C56 H56A 0.9800 ?
C56 H56B 0.9800 ?
C56 H56C 0.9800 ?
S1 O2 1.435(11) ?
S1 O1 1.442(10) ?
S1 O3 1.443(10) ?
S1 C57 1.845(11) ?
F1 C57 1.322(11) ?
F2 C57 1.323(12) ?
F3 C57 1.310(11) ?
S1B O3B 1.422(10) ?
S1B O1B 1.430(10) ?
S1B O2B 1.433(12) ?
S1B C57B 1.779(10) ?
F1B C57B 1.339(12) ?
F2B C57B 1.287(12) ?
F3B C57B 1.325(12) ?
S2 O4 1.425(3) ?
S2 O6 1.435(2) ?
S2 O5 1.4380(17) ?
S2 C58 1.818(3) ?
F4 C58 1.312(3) ?
F5 C58 1.328(3) ?
F6 C58 1.329(3) ?
C59 Cl2 1.757(7) ?
C59 Cl1 1.789(9) ?
C59 H59A 0.9900 ?
C59 H59B 0.9900 ?
C59B Cl1B 1.722(10) ?
C59B Cl2B 1.777(9) ?
C59B H59C 0.9900 ?
C59B H59D 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N F2 2_656 1.00 2.43 3.298(9) 144.8 yes
N1 H1N F2B 2_656 1.00 2.59 3.504(14) 151.4 yes
N2 H2N F1 1_455 1.00 2.61 3.482(13) 146.2 yes
N2 H2N F1B 1_455 1.00 2.61 3.491(11) 147.5 yes
N3 H3N O2 2_646 1.00 2.06 2.947(15) 146.7 yes
N3 H3N O2B 2_646 1.00 2.13 3.053(18) 153.3 yes
N4 H4N O3 . 1.00 2.14 3.001(11) 143.3 yes
N4 H4N O3B . 1.00 2.31 3.183(12) 144.6 yes
C21 H21B Cl1B . 0.99 2.94 3.779(9) 143.5 yes
C22 H22B O3 2_646 0.99 2.49 3.401(14) 152.3 yes
C23 H23B F2 . 0.99 2.59 3.419(11) 141.7 yes
C23 H23B F2B . 0.99 2.64 3.543(12) 152.4 yes
N5 H5N O4 2_655 1.00 2.92 3.523(4) 119.4 yes
N6 H6N F5 . 1.00 2.29 3.211(2) 153.2 yes
N7 H7N O6 2_645 1.00 2.69 3.575(4) 148.2 yes
N8 H8N O5 1_455 1.00 2.05 2.960(2) 149.5 yes
C46 H46B O6 . 0.99 2.52 3.483(3) 163.2 yes
C49 H49B O5 2_645 0.99 2.57 3.408(3) 141.9 yes
C51 H51A F4 1_455 0.99 2.62 3.590(3) 166.9 yes
C52 H52 Cl1B . 1.00 2.86 3.637(8) 135.5 yes
C54 H54A O4 2_655 0.99 2.59 3.307(4) 129.2 yes
C59 H59B O1 . 0.99 2.24 3.169(13) 155.1 yes
C59B H59C O1B . 0.99 2.39 3.027(12) 121.5 yes
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
C8 C3 C4 C5 -0.8(3)
C2 C3 C4 C5 -179.7(2)
C3 C4 C5 C6 0.8(4)
C4 C5 C6 C7 0.0(4)
C5 C6 C7 C8 -0.8(4)
C6 C7 C8 C3 0.8(4)
C4 C3 C8 C7 0.0(3)
C2 C3 C8 C7 179.0(2)
C16 C11 C12 C13 -0.4(3)
C10 C11 C12 C13 -178.6(2)
C11 C12 C13 C14 -0.5(4)
C12 C13 C14 C15 0.7(4)
C13 C14 C15 C16 -0.1(4)
C14 C15 C16 C11 -0.8(4)
C12 C11 C16 C15 1.1(4)
C10 C11 C16 C15 179.2(2)
C26 N1 C17 C18 -172.65(19)
Co1 N1 C17 C18 -40.6(2)
C19 N2 C18 C17 -169.88(19)
Co1 N2 C18 C17 -37.8(2)
N1 C17 C18 N2 52.5(2)
C18 N2 C19 C20 -179.61(19)
Co1 N2 C19 C20 54.6(2)
C18 N2 C19 C27 -55.5(3)
Co1 N2 C19 C27 178.71(17)
N2 C19 C20 C21 -67.5(3)
C27 C19 C20 C21 167.7(2)
C22 N3 C21 C20 178.7(2)
Co1 N3 C21 C20 -56.7(3)
C19 C20 C21 N3 69.2(3)
C21 N3 C22 C23 172.2(2)
Co1 N3 C22 C23 41.1(2)
C24 N4 C23 C22 171.47(19)
Co1 N4 C23 C22 41.5(2)
N3 C22 C23 N4 -55.8(3)
C23 N4 C24 C25 178.40(19)
Co1 N4 C24 C25 -57.9(2)
C23 N4 C24 C28 54.7(3)
Co1 N4 C24 C28 178.40(18)
N4 C24 C25 C26 69.5(3)
C28 C24 C25 C26 -166.2(2)
C17 N1 C26 C25 179.6(2)
Co1 N1 C26 C25 53.7(3)
C24 C25 C26 N1 -67.7(3)
C36 C31 C32 C33 -0.5(3)
C30 C31 C32 C33 178.9(2)
C31 C32 C33 C34 0.4(4)
C32 C33 C34 C35 -0.2(4)
C33 C34 C35 C36 0.1(4)
C34 C35 C36 C31 -0.2(4)
C32 C31 C36 C35 0.4(4)
C30 C31 C36 C35 -178.9(2)
C44 C39 C40 C41 0.0(3)
C38 C39 C40 C41 -179.6(2)
C39 C40 C41 C42 0.4(4)
C40 C41 C42 C43 -0.3(4)
C41 C42 C43 C44 -0.1(4)
C42 C43 C44 C39 0.5(4)
C40 C39 C44 C43 -0.4(3)
C38 C39 C44 C43 179.2(2)
C54 N5 C45 C46 170.65(19)
Co2 N5 C45 C46 39.6(2)
C47 N6 C46 C45 173.08(18)
Co2 N6 C46 C45 40.1(2)
N5 C45 C46 N6 -53.6(2)
C46 N6 C47 C48 -178.48(18)
Co2 N6 C47 C48 -52.1(2)
C46 N6 C47 C55 59.5(2)
Co2 N6 C47 C55 -174.14(16)
N6 C47 C48 C49 66.6(2)
C55 C47 C48 C49 -170.80(19)
C50 N7 C49 C48 -176.88(19)
Co2 N7 C49 C48 58.5(2)
C47 C48 C49 N7 -71.2(3)
C49 N7 C50 C51 -170.66(18)
Co2 N7 C50 C51 -40.62(19)
C52 N8 C51 C50 -170.37(17)
Co2 N8 C51 C50 -39.93(19)
N7 C50 C51 N8 54.1(2)
C51 N8 C52 C53 179.86(18)
Co2 N8 C52 C53 55.8(2)
C51 N8 C52 C56 -56.4(2)
Co2 N8 C52 C56 179.60(16)
N8 C52 C53 C54 -68.0(2)
C56 C52 C53 C54 167.1(2)
C45 N5 C54 C53 178.41(19)
Co2 N5 C54 C53 -56.7(2)
C52 C53 C54 N5 68.5(3)
O2 S1 C57 F3 64.4(11)
O1 S1 C57 F3 -168.2(12)
O3 S1 C57 F3 -50.5(10)
O2 S1 C57 F1 -61.2(11)
O1 S1 C57 F1 66.2(12)
O3 S1 C57 F1 -176.1(10)
O2 S1 C57 F2 -178.5(10)
O1 S1 C57 F2 -51.1(11)
O3 S1 C57 F2 66.5(10)
O3B S1B C57B F2B 50.5(14)
O1B S1B C57B F2B -76.2(13)
O2B S1B C57B F2B 172.5(13)
O3B S1B C57B F3B -73.4(13)
O1B S1B C57B F3B 160.0(11)
O2B S1B C57B F3B 48.7(14)
O3B S1B C57B F1B 170.8(11)
O1B S1B C57B F1B 44.2(12)
O2B S1B C57B F1B -67.2(14)
O4 S2 C58 F4 59.2(3)
O6 S2 C58 F4 -178.6(2)
O5 S2 C58 F4 -60.7(2)
O4 S2 C58 F5 -61.0(2)
O6 S2 C58 F5 61.2(2)
O5 S2 C58 F5 179.16(19)
O4 S2 C58 F6 179.4(2)
O6 S2 C58 F6 -58.4(2)
O5 S2 C58 F6 59.6(2)

_cod_database_fobs_code 2242428
