#------------------------------------------------------------------------------
#$Date: 2022-09-05 09:14:29 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567574
loop_
_publ_author_name
'Takebayashi, Satoshi'
'Fayzullin, Robert R.'
'Bansal, Richa'
_publ_section_title
;
 Direct observation of reversible bond homolysis by 2D EXSY NMR
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9202
_journal_page_last               9209
_journal_paper_doi               10.1039/D2SC03028D
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C44 H44 Co2 N4 O6, 4(C6 H6)'
_chemical_formula_sum            'C68 H68 Co2 N4 O6'
_chemical_formula_weight         1155.12
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-10 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9817(4)
_cell_length_b                   17.1391(6)
_cell_length_c                   31.4588(11)
_cell_measurement_reflns_used    25503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.30
_cell_volume                     5921.1(4)
_computing_cell_refinement       'APEX3 v2021.4-0 (Bruker AXS)'
_computing_data_collection       'APEX3 v2021.4-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2021.4-0 (Bruker AXS)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            89048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.262
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Stalke et al., 2015)

 Equivalent reflections defined by point group mmm for scaling and error model
 Restraint esd for equal adjacent scale factors =  0.0050
 Maximum odd and even orders for spherical harmonics =   3   6
 wR2(int) =  0.0719 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0571 (selected reflections only, after parameter refinement)

 Run 2theta R(int) Incid. factors Diffr. factors    K      g   I/s(lim) Total I>2sig(I)
   1  10.1  0.0589  0.343 - 0.368  0.993 - 1.078  0.799  0.0371  27.0   19284   12094
   2  10.1  0.0615  0.314 - 0.350  0.971 - 1.036  0.820  0.0371  27.0   19427   11926
   3  10.1  0.0634  0.325 - 0.359  0.970 - 1.087  0.830  0.0371  27.0   18777   11426
   4  10.1  0.0599  0.303 - 0.378  0.969 - 1.071  0.793  0.0371  27.0   20568   12743
   5  10.1  0.0611  0.312 - 0.387  0.969 - 1.078  0.806  0.0371  27.0   27745   16860
   6f  0.0  0.2738  0.427 - 0.561  0.969 - 1.038  0.963  0.0371  27.0   25820    8877
   7f  0.0  0.3902  0.372 - 0.428  0.969 - 1.037  1.346  0.0371  27.0   16123    3549

 79 Overloads replaced by fast scan measurements
 Estimated minimum and maximum transmission:  0.7757  0.9434
 Additional spherical absorption correction applied with mu*r =  0.0394
 3lambda correction factor = 0.00150
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_recrystallization_method
'diffusion of pentane to a benzene solution'
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6516
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+9.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5371
_reflns_number_total             6516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03028d4.cif
_cod_data_source_block           st0069
_cod_database_code               1567574
_shelx_shelxl_version_number     2018/3
_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   0.847
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.41379(3) 0.55313(2) 0.48891(2) 0.01544(9) Uani 1 1 d . . . . .
O4 O 0.26436(16) 0.41309(10) 0.47891(6) 0.0271(4) Uani 1 1 d . . . . .
O5 O 0.48710(17) 0.63063(11) 0.56823(6) 0.0322(4) Uani 1 1 d . . . . .
O6 O 0.58449(16) 0.58168(12) 0.41806(6) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.18418(17) 0.63781(11) 0.50340(6) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.23231(17) 0.63591(11) 0.43642(6) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.2713(2) 0.61535(12) 0.47550(7) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.0790(2) 0.67646(14) 0.48312(7) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.068155 0.730208 0.494013 0.026 Uiso 1 1 calc R U . . .
H2B H 0.003030 0.646592 0.487886 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1141(2) 0.67682(15) 0.43620(8) 0.0223(5) Uani 1 1 d . . . . .
H3A H 0.053314 0.648529 0.418796 0.027 Uiso 1 1 calc R U . . .
H3B H 0.122498 0.730734 0.425290 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3251(2) 0.46725(14) 0.48402(8) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.4542(2) 0.60007(14) 0.53766(8) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.5141(2) 0.57338(14) 0.44462(8) 0.0210(5) Uani 1 1 d . . . . .
C11 C 0.1872(2) 0.63497(13) 0.54892(7) 0.0174(4) Uani 1 1 d . . . . .
C12 C 0.1405(2) 0.57060(13) 0.57065(7) 0.0194(5) Uani 1 1 d . . . . .
C13 C 0.1391(2) 0.57250(15) 0.61505(8) 0.0234(5) Uani 1 1 d . . . . .
H13 H 0.108611 0.528952 0.630391 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1816(2) 0.63701(15) 0.63695(8) 0.0257(5) Uani 1 1 d . . . . .
H14 H 0.180287 0.637555 0.667148 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2261(2) 0.70081(15) 0.61480(8) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.254836 0.744967 0.630042 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2293(2) 0.70126(13) 0.57074(8) 0.0200(5) Uani 1 1 d . . . . .
C17 C 0.0917(3) 0.49988(15) 0.54835(8) 0.0276(5) Uani 1 1 d . . . . .
H17A H 0.004767 0.494254 0.554647 0.041 Uiso 1 1 calc R U . . .
H17B H 0.135436 0.453438 0.558209 0.041 Uiso 1 1 calc R U . . .
H17C H 0.103055 0.505745 0.517614 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2784(3) 0.77021(15) 0.54722(9) 0.0304(6) Uani 1 1 d . . . . .
H18A H 0.335235 0.752439 0.525234 0.046 Uiso 1 1 calc R U . . .
H18B H 0.321143 0.804678 0.567110 0.046 Uiso 1 1 calc R U . . .
H18C H 0.211130 0.798720 0.533907 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3021(2) 0.63406(14) 0.39779(7) 0.0185(5) Uani 1 1 d . . . . .
C22 C 0.2900(2) 0.57103(14) 0.36981(8) 0.0222(5) Uani 1 1 d . . . . .
C23 C 0.3552(2) 0.57319(15) 0.33196(8) 0.0265(5) Uani 1 1 d . . . . .
H23 H 0.348049 0.531175 0.312426 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4301(2) 0.63533(16) 0.32230(8) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.474431 0.635547 0.296361 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4410(2) 0.69722(15) 0.35016(8) 0.0238(5) Uani 1 1 d . . . . .
H25 H 0.492862 0.739691 0.343220 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3766(2) 0.69804(14) 0.38834(7) 0.0196(5) Uani 1 1 d . . . . .
C27 C 0.2085(3) 0.50273(16) 0.37975(9) 0.0330(6) Uani 1 1 d . . . . .
H27A H 0.244733 0.471633 0.402614 0.050 Uiso 1 1 calc R U . . .
H27B H 0.199165 0.470285 0.354300 0.050 Uiso 1 1 calc R U . . .
H27C H 0.128427 0.521839 0.388784 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3906(2) 0.76481(15) 0.41905(8) 0.0267(5) Uani 1 1 d . . . . .
H28A H 0.311876 0.790812 0.422833 0.040 Uiso 1 1 calc R U . . .
H28B H 0.449966 0.802189 0.407809 0.040 Uiso 1 1 calc R U . . .
H28C H 0.419119 0.744883 0.446502 0.040 Uiso 1 1 calc R U . . .
C11S C 0.0034(3) 0.40708(17) 0.69628(10) 0.0374(7) Uani 1 1 d D . . . .
H11S H -0.078786 0.390153 0.694140 0.045 Uiso 1 1 calc R U . . .
C12S C 0.0955(3) 0.36482(17) 0.67698(11) 0.0405(7) Uani 1 1 d D . . . .
H12S H 0.076779 0.318433 0.661807 0.049 Uiso 1 1 calc R U . . .
C13S C 0.2149(3) 0.39010(18) 0.67978(12) 0.0453(8) Uani 1 1 d D . . . .
H13S H 0.277843 0.361958 0.665863 0.054 Uiso 1 1 calc R U . . .
C14S C 0.2423(3) 0.45659(17) 0.70293(10) 0.0411(7) Uani 1 1 d D . . . .
H14S H 0.324517 0.473311 0.705388 0.049 Uiso 1 1 calc R U . . .
C15S C 0.1513(3) 0.49845(16) 0.72233(9) 0.0365(7) Uani 1 1 d D . . . .
H15S H 0.170602 0.543969 0.738188 0.044 Uiso 1 1 calc R U . . .
C16S C 0.0318(3) 0.47445(18) 0.71883(9) 0.0411(7) Uani 1 1 d D . . . .
H16S H -0.031134 0.504008 0.731839 0.049 Uiso 1 1 calc R U . . .
C21S C 0.4437(10) 0.6486(10) 0.7175(4) 0.0300(18) Uani 0.61(2) 1 d D U P A 1
H21S H 0.364336 0.629796 0.723789 0.036 Uiso 0.61(2) 1 calc R U P A 1
C22S C 0.4933(9) 0.6376(6) 0.6774(3) 0.0331(17) Uani 0.61(2) 1 d D U P A 1
H22S H 0.450424 0.608781 0.656421 0.040 Uiso 0.61(2) 1 calc R U P A 1
C23S C 0.6069(9) 0.6696(7) 0.6684(3) 0.041(2) Uani 0.61(2) 1 d D U P A 1
H23S H 0.642871 0.661208 0.641271 0.049 Uiso 0.61(2) 1 calc R U P A 1
C24S C 0.6679(6) 0.7135(6) 0.6985(4) 0.042(2) Uani 0.61(2) 1 d D U P A 1
H24S H 0.743029 0.737745 0.691457 0.050 Uiso 0.61(2) 1 calc R U P A 1
C25S C 0.6207(11) 0.7221(8) 0.7384(4) 0.038(2) Uani 0.61(2) 1 d D U P A 1
H25S H 0.663156 0.751988 0.759054 0.045 Uiso 0.61(2) 1 calc R U P A 1
C26S C 0.5113(12) 0.6873(11) 0.7486(3) 0.036(3) Uani 0.61(2) 1 d D U P A 1
H26S H 0.481736 0.689677 0.776950 0.043 Uiso 0.61(2) 1 calc R U P A 1
C31S C 0.4592(17) 0.6452(17) 0.7103(6) 0.033(3) Uani 0.39(2) 1 d D U P A 2
H31S H 0.387319 0.614451 0.709652 0.039 Uiso 0.39(2) 1 calc R U P A 2
C32S C 0.5352(18) 0.6487(9) 0.6752(4) 0.038(3) Uani 0.39(2) 1 d D U P A 2
H32S H 0.512283 0.623868 0.649451 0.046 Uiso 0.39(2) 1 calc R U P A 2
C33S C 0.6449(17) 0.6886(8) 0.6778(4) 0.038(3) Uani 0.39(2) 1 d D U P A 2
H33S H 0.698014 0.690059 0.654026 0.046 Uiso 0.39(2) 1 calc R U P A 2
C34S C 0.6770(11) 0.7264(8) 0.7151(6) 0.033(3) Uani 0.39(2) 1 d D U P A 2
H34S H 0.751316 0.754572 0.716620 0.040 Uiso 0.39(2) 1 calc R U P A 2
C35S C 0.6019(16) 0.7231(14) 0.7498(5) 0.029(3) Uani 0.39(2) 1 d D U P A 2
H35S H 0.627103 0.745403 0.776016 0.035 Uiso 0.39(2) 1 calc R U P A 2
C36S C 0.4897(17) 0.6875(17) 0.7467(5) 0.028(3) Uani 0.39(2) 1 d D U P A 2
H36S H 0.432951 0.691776 0.769407 0.033 Uiso 0.39(2) 1 calc R U P 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 0.0033 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Co1 C5 125.79(11) . . ?
C4 Co1 C6 115.30(11) . . ?
C5 Co1 C6 115.02(11) . . ?
C4 Co1 C1 89.67(10) . . ?
C5 Co1 C1 98.01(10) . . ?
C6 Co1 C1 102.62(10) . . ?
C4 Co1 Co1 81.30(7) . 5_666 ?
C5 Co1 Co1 84.74(7) . 5_666 ?
C6 Co1 Co1 84.37(7) . 5_666 ?
C1 Co1 Co1 170.38(7) . 5_666 ?
C1 N1 C11 128.41(19) . . ?
C1 N1 C2 113.59(18) . . ?
C11 N1 C2 117.73(18) . . ?
C1 N2 C21 126.57(19) . . ?
C1 N2 C3 114.07(18) . . ?
C21 N2 C3 118.41(18) . . ?
N2 C1 N1 106.99(19) . . ?
N2 C1 Co1 126.72(16) . . ?
N1 C1 Co1 125.82(16) . . ?
N1 C2 C3 102.84(18) . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 102.47(18) . . ?
N2 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
O4 C4 Co1 176.3(2) . . ?
O5 C5 Co1 176.0(2) . . ?
O6 C6 Co1 174.1(2) . . ?
C12 C11 C16 121.4(2) . . ?
C12 C11 N1 120.5(2) . . ?
C16 C11 N1 117.9(2) . . ?
C11 C12 C13 118.4(2) . . ?
C11 C12 C17 122.8(2) . . ?
C13 C12 C17 118.9(2) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.4(2) . . ?
C15 C16 C18 120.5(2) . . ?
C11 C16 C18 121.1(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 121.8(2) . . ?
C22 C21 N2 119.9(2) . . ?
C26 C21 N2 118.3(2) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C27 120.3(2) . . ?
C21 C22 C27 121.7(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 118.1(2) . . ?
C25 C26 C28 120.6(2) . . ?
C21 C26 C28 121.3(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12S C11S C16S 119.6(3) . . ?
C12S C11S H11S 120.2 . . ?
C16S C11S H11S 120.2 . . ?
C13S C12S C11S 120.1(3) . . ?
C13S C12S H12S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C12S C13S C14S 119.8(3) . . ?
C12S C13S H13S 120.1 . . ?
C14S C13S H13S 120.1 . . ?
C15S C14S C13S 120.3(3) . . ?
C15S C14S H14S 119.8 . . ?
C13S C14S H14S 119.8 . . ?
C14S C15S C16S 120.1(3) . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C15S C16S C11S 120.2(3) . . ?
C15S C16S H16S 119.9 . . ?
C11S C16S H16S 119.9 . . ?
C22S C21S C26S 119.5(6) . . ?
C22S C21S H21S 120.2 . . ?
C26S C21S H21S 120.2 . . ?
C21S C22S C23S 119.0(6) . . ?
C21S C22S H22S 120.5 . . ?
C23S C22S H22S 120.5 . . ?
C24S C23S C22S 120.5(6) . . ?
C24S C23S H23S 119.8 . . ?
C22S C23S H23S 119.8 . . ?
C25S C24S C23S 120.3(6) . . ?
C25S C24S H24S 119.8 . . ?
C23S C24S H24S 119.8 . . ?
C24S C25S C26S 119.9(6) . . ?
C24S C25S H25S 120.1 . . ?
C26S C25S H25S 120.1 . . ?
C25S C26S C21S 120.4(7) . . ?
C25S C26S H26S 119.8 . . ?
C21S C26S H26S 119.8 . . ?
C32S C31S C36S 119.2(8) . . ?
C32S C31S H31S 120.4 . . ?
C36S C31S H31S 120.4 . . ?
C31S C32S C33S 119.8(8) . . ?
C31S C32S H32S 120.1 . . ?
C33S C32S H32S 120.1 . . ?
C34S C33S C32S 120.1(8) . . ?
C34S C33S H33S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C35S C34S C33S 120.2(9) . . ?
C35S C34S H34S 119.9 . . ?
C33S C34S H34S 119.9 . . ?
C34S C35S C36S 120.0(9) . . ?
C34S C35S H35S 120.0 . . ?
C36S C35S H35S 120.0 . . ?
C35S C36S C31S 120.1(9) . . ?
C35S C36S H36S 119.9 . . ?
C31S C36S H36S 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C4 1.772(3) . ?
Co1 C5 1.788(3) . ?
Co1 C6 1.810(3) . ?
Co1 C1 1.940(2) . ?
Co1 Co1 2.7183(6) 5_666 ?
O4 C4 1.154(3) . ?
O5 C5 1.153(3) . ?
O6 C6 1.147(3) . ?
N1 C1 1.354(3) . ?
N1 C11 1.433(3) . ?
N1 C2 1.477(3) . ?
N2 C1 1.349(3) . ?
N2 C21 1.437(3) . ?
N2 C3 1.476(3) . ?
C2 C3 1.525(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C12 1.395(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.500(3) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.495(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.400(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.506(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C28 1.506(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11S C12S 1.385(4) . ?
C11S C16S 1.391(4) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.383(4) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.386(4) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.374(4) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.379(4) . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
C21S C22S 1.387(7) . ?
C21S C26S 1.395(7) . ?
C21S H21S 0.9500 . ?
C22S C23S 1.392(7) . ?
C22S H22S 0.9500 . ?
C23S C24S 1.384(7) . ?
C23S H23S 0.9500 . ?
C24S C25S 1.365(7) . ?
C24S H24S 0.9500 . ?
C25S C26S 1.380(7) . ?
C25S H25S 0.9500 . ?
C26S H26S 0.9500 . ?
C31S C32S 1.386(8) . ?
C31S C36S 1.395(8) . ?
C31S H31S 0.9500 . ?
C32S C33S 1.387(8) . ?
C32S H32S 0.9500 . ?
C33S C34S 1.385(8) . ?
C33S H33S 0.9500 . ?
C34S C35S 1.369(8) . ?
C34S H34S 0.9500 . ?
C35S C36S 1.378(8) . ?
C35S H35S 0.9500 . ?
C36S H36S 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N2 C1 N1 170.3(2) . . . . ?
C3 N2 C1 N1 1.7(3) . . . . ?
C21 N2 C1 Co1 -17.3(3) . . . . ?
C3 N2 C1 Co1 174.16(16) . . . . ?
C11 N1 C1 N2 -174.2(2) . . . . ?
C2 N1 C1 N2 -0.3(3) . . . . ?
C11 N1 C1 Co1 13.3(3) . . . . ?
C2 N1 C1 Co1 -172.86(16) . . . . ?
C1 N1 C2 C3 -1.1(3) . . . . ?
C11 N1 C2 C3 173.5(2) . . . . ?
C1 N2 C3 C2 -2.3(3) . . . . ?
C21 N2 C3 C2 -171.8(2) . . . . ?
N1 C2 C3 N2 1.8(2) . . . . ?
C1 N1 C11 C12 -93.1(3) . . . . ?
C2 N1 C11 C12 93.2(3) . . . . ?
C1 N1 C11 C16 91.9(3) . . . . ?
C2 N1 C11 C16 -81.7(3) . . . . ?
C16 C11 C12 C13 -1.6(3) . . . . ?
N1 C11 C12 C13 -176.3(2) . . . . ?
C16 C11 C12 C17 178.2(2) . . . . ?
N1 C11 C12 C17 3.5(3) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C17 C12 C13 C14 -179.1(2) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C14 C15 C16 C18 -179.5(2) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
N1 C11 C16 C15 176.4(2) . . . . ?
C12 C11 C16 C18 -179.6(2) . . . . ?
N1 C11 C16 C18 -4.7(3) . . . . ?
C1 N2 C21 C22 98.7(3) . . . . ?
C3 N2 C21 C22 -93.2(3) . . . . ?
C1 N2 C21 C26 -84.4(3) . . . . ?
C3 N2 C21 C26 83.7(3) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
N2 C21 C22 C23 177.3(2) . . . . ?
C26 C21 C22 C27 -179.1(2) . . . . ?
N2 C21 C22 C27 -2.3(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C27 C22 C23 C24 179.9(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C24 C25 C26 C28 178.7(2) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
N2 C21 C26 C25 -177.9(2) . . . . ?
C22 C21 C26 C28 -178.9(2) . . . . ?
N2 C21 C26 C28 4.2(3) . . . . ?
C16S C11S C12S C13S -0.7(5) . . . . ?
C11S C12S C13S C14S 1.8(5) . . . . ?
C12S C13S C14S C15S -1.4(5) . . . . ?
C13S C14S C15S C16S 0.0(5) . . . . ?
C14S C15S C16S C11S 1.1(4) . . . . ?
C12S C11S C16S C15S -0.8(5) . . . . ?
C26S C21S C22S C23S -4(2) . . . . ?
C21S C22S C23S C24S -1.8(15) . . . . ?
C22S C23S C24S C25S 3.9(14) . . . . ?
C23S C24S C25S C26S 0(2) . . . . ?
C24S C25S C26S C21S -5(3) . . . . ?
C22S C21S C26S C25S 7(3) . . . . ?
C36S C31S C32S C33S 5(4) . . . . ?
C31S C32S C33S C34S -1(3) . . . . ?
C32S C33S C34S C35S 1(2) . . . . ?
C33S C34S C35S C36S -5(3) . . . . ?
C34S C35S C36S C31S 9(4) . . . . ?
C32S C31S C36S C35S -9(5) . . . . ?
