#------------------------------------------------------------------------------
#$Date: 2022-09-05 09:14:29 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567577.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_1567577
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         'C52 H60 Co2 N4 O10, C5 H12'
_chemical_formula_sum            'C57 H72 Co2 N4 O10'
_chemical_formula_weight         1091.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 97.5070(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3182(3)
_cell_length_b                   12.0109(3)
_cell_length_c                   15.9104(4)
_cell_measurement_reflns_used    57243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.95
_cell_measurement_theta_min      2.22
_cell_volume                     2712.73(11)
_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 0.998
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            134219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.337
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.7922
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Stalke et al., 2015)

 Equivalent reflections defined by point group 2/m for scaling and error model
 Restraint esd for equal adjacent scale factors =  0.0080
 Maximum odd and even orders for spherical harmonics =   3   6
 wR2(int) =  0.1342 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0535 (selected reflections only, after parameter refinement)

 Run 2theta R(int) Incid. factors Diffr. factors    K      g   I/s(lim) Total I>2sig(I)
   1  11.7  0.0417  0.252 - 0.461  0.983 - 1.032  0.892  0.0232  43.1   31871   24515
   2  11.7  0.0420  0.293 - 0.472  0.983 - 1.037  0.858  0.0232  43.1   12895    9849
   3  27.7  0.0649  0.285 - 0.334  0.983 - 1.031  1.039  0.0232  43.1   10923    6910
   4  11.7  0.0426  0.257 - 0.479  0.983 - 1.031  0.913  0.0232  43.1   19894   15245
   5  11.7  0.0422  0.256 - 0.446  0.983 - 1.030  0.889  0.0232  43.1   28189   21402
   6  11.7  0.0449  0.254 - 0.440  0.983 - 1.031  0.946  0.0232  43.1   13829   10326
   7   0.0  0.0647  0.272 - 0.473  0.980 - 1.033  0.886  0.0232  43.1   24112   17605
   8f  0.0  0.1272  0.275 - 0.471  0.981 - 1.034  1.038  0.0232  43.1   21285   10374
   9f  0.0  0.3774  2.722 - 4.372  0.980 - 1.037  0.805  0.0232  43.1   14436    4265

 535 Overloads replaced by fast scan measurements
 142248 Corrected reflections written to file sad.hkl
 Estimated minimum and maximum transmission:  0.6658  0.7922
 Additional spherical absorption correction applied with mu*r =  0.1520
 3lambda correction factor = 0.00150
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'diffusion of pentane to a benzene solution'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.228
_refine_diff_density_max         2.175
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         11333
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0501
_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)+(0.0788P)²+2.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9676
_reflns_number_total             11333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03028d4.cif
_cod_data_source_block           st0116
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567577
_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   0.829
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.48310(2) 0.41758(2) 0.55574(2) 0.00997(6) Uani 1 1 d . . . . .
O1 O 0.91025(9) 0.15081(12) 0.68584(9) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.01074(8) 0.42839(10) 0.61352(8) 0.0222(2) Uani 1 1 d . . . . .
O4 O 0.45977(9) 0.28374(10) 0.40100(7) 0.0221(2) Uani 1 1 d . . . . .
O5 O 0.66289(8) 0.49017(10) 0.65097(8) 0.0201(2) Uani 1 1 d . . . . .
O6 O 0.33260(9) 0.56969(10) 0.59395(8) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.52033(9) 0.20632(11) 0.65012(9) 0.0184(2) Uani 1 1 d . . . . .
N2 N 0.37230(9) 0.25177(10) 0.63755(8) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.45779(9) 0.28610(11) 0.62070(8) 0.0125(2) Uani 1 1 d . . . . .
C2 C 0.47781(12) 0.11273(13) 0.69227(11) 0.0208(3) Uani 1 1 d . . . . .
H2A H 0.504116 0.107541 0.752860 0.025 Uiso 1 1 calc R U . . .
H2B H 0.487808 0.041062 0.664031 0.025 Uiso 1 1 calc R U . . .
C3 C 0.37388(12) 0.14389(13) 0.68199(12) 0.0233(3) Uani 1 1 d . . . . .
H3A H 0.335102 0.087785 0.647754 0.028 Uiso 1 1 calc R U . . .
H3B H 0.350857 0.151552 0.737736 0.028 Uiso 1 1 calc R U . . .
C4 C 0.47049(10) 0.33823(12) 0.46129(9) 0.0151(2) Uani 1 1 d . . . . .
C5 C 0.59450(10) 0.45745(11) 0.61345(8) 0.0138(2) Uani 1 1 d . . . . .
C6 C 0.38882(10) 0.50678(11) 0.57937(8) 0.0143(2) Uani 1 1 d . . . . .
C10 C 1.06766(15) 0.1495(2) 0.75472(18) 0.0457(6) Uani 1 1 d . . . . .
H10A H 1.068440 0.068137 0.759568 0.069 Uiso 1 1 calc R U . . .
H10B H 1.110809 0.181605 0.801304 0.069 Uiso 1 1 calc R U . . .
H10C H 1.087678 0.171217 0.700453 0.069 Uiso 1 1 calc R U . . .
C11 C 0.62118(10) 0.20537(12) 0.65518(9) 0.0160(2) Uani 1 1 d . . . . .
C12 C 0.66427(10) 0.14666(12) 0.59422(9) 0.0161(2) Uani 1 1 d . . . . .
C13 C 0.76139(11) 0.13281(13) 0.60629(10) 0.0188(3) Uani 1 1 d . . . . .
H13 H 0.791260 0.095450 0.564422 0.023 Uiso 1 1 calc R U . . .
C14 C 0.81569(11) 0.17313(14) 0.67924(11) 0.0215(3) Uani 1 1 d . . . . .
C15 C 0.77253(12) 0.23097(15) 0.73960(10) 0.0236(3) Uani 1 1 d . . . . .
H15 H 0.809504 0.259319 0.788885 0.028 Uiso 1 1 calc R U . . .
C16 C 0.67506(12) 0.24744(13) 0.72792(10) 0.0201(3) Uani 1 1 d . . . . .
C17 C 0.60707(12) 0.09269(15) 0.51891(11) 0.0234(3) Uani 1 1 d . . . . .
H17A H 0.584118 0.020167 0.535621 0.035 Uiso 1 1 calc R U . . .
H17B H 0.646536 0.082392 0.473611 0.035 Uiso 1 1 calc R U . . .
H17C H 0.553348 0.140423 0.498506 0.035 Uiso 1 1 calc R U . . .
C18 C 0.63094(15) 0.30896(16) 0.79532(11) 0.0284(3) Uani 1 1 d . . . . .
H18A H 0.567320 0.332989 0.772246 0.043 Uiso 1 1 calc R U . . .
H18B H 0.669312 0.374271 0.813652 0.043 Uiso 1 1 calc R U . . .
H18C H 0.627495 0.259627 0.843876 0.043 Uiso 1 1 calc R U . . .
C19 C 0.96938(15) 0.1917(2) 0.75905(15) 0.0369(5) Uani 1 1 d . . . . .
H19A H 0.946308 0.164730 0.811417 0.044 Uiso 1 1 calc R U . . .
H19B H 0.968883 0.274126 0.759559 0.044 Uiso 1 1 calc R U . . .
C20 C -0.15521(12) 0.42504(15) 0.57574(14) 0.0272(3) Uani 1 1 d . . . . .
H20A H -0.207211 0.393865 0.536653 0.041 Uiso 1 1 calc R U . . .
H20B H -0.157135 0.506499 0.572394 0.041 Uiso 1 1 calc R U . . .
H20C H -0.161360 0.401547 0.633750 0.041 Uiso 1 1 calc R U . . .
C21 C 0.28300(9) 0.30734(11) 0.62430(9) 0.0138(2) Uani 1 1 d . . . . .
C22 C 0.22041(10) 0.28539(12) 0.55154(9) 0.0163(2) Uani 1 1 d . . . . .
C23 C 0.12814(10) 0.32653(13) 0.54580(9) 0.0180(2) Uani 1 1 d . . . . .
H23 H 0.084708 0.312056 0.496599 0.022 Uiso 1 1 calc R U . . .
C24 C 0.09995(10) 0.38871(12) 0.61224(10) 0.0168(2) Uani 1 1 d . . . . .
C25 C 0.16436(11) 0.41273(12) 0.68357(10) 0.0169(2) Uani 1 1 d . . . . .
H25 H 0.145471 0.457464 0.727614 0.020 Uiso 1 1 calc R U . . .
C26 C 0.25575(10) 0.37192(11) 0.69077(9) 0.0148(2) Uani 1 1 d . . . . .
C27 C 0.24994(12) 0.22095(16) 0.47802(11) 0.0252(3) Uani 1 1 d . . . . .
H27A H 0.275967 0.272314 0.439239 0.038 Uiso 1 1 calc R U . . .
H27B H 0.195103 0.182626 0.447833 0.038 Uiso 1 1 calc R U . . .
H27C H 0.297920 0.166027 0.499226 0.038 Uiso 1 1 calc R U . . .
C28 C 0.32444(12) 0.39741(15) 0.76861(10) 0.0220(3) Uani 1 1 d . . . . .
H28A H 0.331684 0.331684 0.805378 0.033 Uiso 1 1 calc R U . . .
H28B H 0.300620 0.459729 0.799408 0.033 Uiso 1 1 calc R U . . .
H28C H 0.385630 0.417377 0.751591 0.033 Uiso 1 1 calc R U . . .
C29 C -0.06260(11) 0.38375(15) 0.55174(11) 0.0231(3) Uani 1 1 d . . . . .
H29A H -0.060793 0.301360 0.552450 0.028 Uiso 1 1 calc R U . . .
H29B H -0.054189 0.409666 0.494141 0.028 Uiso 1 1 calc R U . . .
C1S C 1.1599(7) -0.0200(7) 0.6244(4) 0.077(2) Uani 0.5 1 d D U P A -1
H1SA H 1.122313 -0.083345 0.639588 0.116 Uiso 0.5 1 calc R U P A -1
H1SB H 1.156720 0.040180 0.665526 0.116 Uiso 0.5 1 calc R U P A -1
H1SC H 1.225597 -0.043360 0.625008 0.116 Uiso 0.5 1 calc R U P A -1
C2S C 1.1223(5) 0.0200(5) 0.5384(4) 0.0585(12) Uani 0.5 1 d D U P A -1
H2SA H 1.154724 0.091645 0.531802 0.070 Uiso 0.5 1 calc R U P A -1
H2SB H 1.147291 -0.032608 0.498934 0.070 Uiso 0.5 1 calc R U P A -1
C3S C 1.0302(4) 0.0380(4) 0.5048(3) 0.0500(10) Uani 0.5 1 d D U P A -1
H3SA H 1.003248 0.086810 0.545599 0.060 Uiso 0.5 1 calc R U P A -1
H3SB H 0.998116 -0.034807 0.506788 0.060 Uiso 0.5 1 calc R U P A -1
C4S C 0.9973(5) 0.0859(6) 0.4175(4) 0.0705(14) Uani 0.5 1 d D U P A -1
H4SA H 1.012657 0.166117 0.415252 0.085 Uiso 0.5 1 calc R U P A -1
H4SB H 1.026819 0.046202 0.373216 0.085 Uiso 0.5 1 calc R U P A -1
C5S C 0.8947(5) 0.0682(4) 0.4066(3) 0.0540(12) Uani 0.5 1 d D U P A -1
H5SA H 0.880264 0.000812 0.437149 0.081 Uiso 0.5 1 calc R U P A -1
H5SB H 0.871724 0.059645 0.346220 0.081 Uiso 0.5 1 calc R U P A -1
H5SC H 0.863951 0.132413 0.429279 0.081 Uiso 0.5 1 calc R U P A -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 0.0000 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 124.23(6) . . ?
C4 Co1 C6 120.12(6) . . ?
C5 Co1 C6 111.96(6) . . ?
C4 Co1 C1 90.49(6) . . ?
C5 Co1 C1 99.15(6) . . ?
C6 Co1 C1 100.08(6) . . ?
C4 Co1 Co1 81.18(4) . 3_666 ?
C5 Co1 Co1 85.31(4) . 3_666 ?
C6 Co1 Co1 84.61(4) . 3_666 ?
C1 Co1 Co1 171.66(4) . 3_666 ?
C14 O1 C19 117.88(17) . . ?
C24 O2 C29 117.28(13) . . ?
C1 N1 C11 129.83(12) . . ?
C1 N1 C2 113.70(12) . . ?
C11 N1 C2 116.03(12) . . ?
C1 N2 C21 129.98(11) . . ?
C1 N2 C3 113.93(12) . . ?
C21 N2 C3 115.92(11) . . ?
N2 C1 N1 106.92(11) . . ?
N2 C1 Co1 126.09(10) . . ?
N1 C1 Co1 126.69(10) . . ?
N1 C2 C3 102.64(12) . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.2 . . ?
N2 C3 C2 102.77(12) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O4 C4 Co1 177.29(13) . . ?
O5 C5 Co1 175.17(13) . . ?
O6 C6 Co1 175.40(12) . . ?
C19 C10 H10A 109.5 . . ?
C19 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C19 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.52(14) . . ?
C16 C11 N1 119.05(13) . . ?
C12 C11 N1 119.62(14) . . ?
C13 C12 C11 119.11(14) . . ?
C13 C12 C17 119.27(14) . . ?
C11 C12 C17 121.51(13) . . ?
C12 C13 C14 120.81(14) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O1 C14 C15 124.55(16) . . ?
O1 C14 C13 115.66(15) . . ?
C15 C14 C13 119.79(15) . . ?
C14 C15 C16 120.25(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.48(14) . . ?
C15 C16 C18 118.61(15) . . ?
C11 C16 C18 121.90(15) . . ?
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 . . ?
O1 C19 C10 107.7(2) . . ?
O1 C19 H19A 110.2 . . ?
C10 C19 H19A 110.2 . . ?
O1 C19 H19B 110.2 . . ?
C10 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C29 C20 H20A 109.5 . . ?
C29 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C29 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.15(13) . . ?
C22 C21 N2 119.91(12) . . ?
C26 C21 N2 118.41(12) . . ?
C21 C22 C23 119.05(13) . . ?
C21 C22 C27 121.76(13) . . ?
C23 C22 C27 119.17(13) . . ?
C24 C23 C22 120.15(14) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O2 C24 C25 115.83(13) . . ?
O2 C24 C23 124.14(14) . . ?
C25 C24 C23 120.03(13) . . ?
C26 C25 C24 120.65(13) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 118.92(13) . . ?
C25 C26 C28 120.16(13) . . ?
C21 C26 C28 120.91(13) . . ?
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 . . ?
O2 C29 C20 106.87(15) . . ?
O2 C29 H29A 110.3 . . ?
C20 C29 H29A 110.3 . . ?
O2 C29 H29B 110.3 . . ?
C20 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 128.6(6) . . ?
C3S C2S H2SA 105.1 . . ?
C1S C2S H2SA 105.1 . . ?
C3S C2S H2SB 105.1 . . ?
C1S C2S H2SB 105.1 . . ?
H2SA C2S H2SB 105.9 . . ?
C2S C3S C4S 125.6(6) . . ?
C2S C3S H3SA 105.9 . . ?
C4S C3S H3SA 105.9 . . ?
C2S C3S H3SB 105.9 . . ?
C4S C3S H3SB 105.9 . . ?
H3SA C3S H3SB 106.2 . . ?
C5S C4S C3S 103.8(5) . . ?
C5S C4S H4SA 111.0 . . ?
C3S C4S H4SA 111.0 . . ?
C5S C4S H4SB 111.0 . . ?
C3S C4S H4SB 111.0 . . ?
H4SA C4S H4SB 109.0 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
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 1.7687(14) . ?
Co1 C5 1.7983(14) . ?
Co1 C6 1.8011(14) . ?
Co1 C1 1.9471(13) . ?
Co1 Co1 2.7431(3) 3_666 ?
O1 C14 1.371(2) . ?
O1 C19 1.434(3) . ?
O2 C24 1.3660(18) . ?
O2 C29 1.444(2) . ?
O4 C4 1.1548(18) . ?
O5 C5 1.1476(18) . ?
O6 C6 1.1496(18) . ?
N1 C1 1.3527(18) . ?
N1 C11 1.4357(19) . ?
N1 C2 1.4801(19) . ?
N2 C1 1.3512(17) . ?
N2 C21 1.4334(18) . ?
N2 C3 1.4749(19) . ?
C2 C3 1.522(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 C19 1.506(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.399(2) . ?
C11 C12 1.405(2) . ?
C12 C13 1.389(2) . ?
C12 C17 1.507(2) . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(2) . ?
C15 C16 1.398(2) . ?
C15 H15 0.9500 . ?
C16 C18 1.507(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C29 1.511(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.393(2) . ?
C21 C26 1.4071(19) . ?
C22 C23 1.402(2) . ?
C22 C27 1.508(2) . ?
C23 C24 1.396(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(2) . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C28 1.509(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C1S C2S 1.484(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.374(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.520(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.472(7) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 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
_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 175.98(14) . . . . ?
C3 N2 C1 N1 0.93(17) . . . . ?
C21 N2 C1 Co1 -10.0(2) . . . . ?
C3 N2 C1 Co1 174.99(11) . . . . ?
C11 N1 C1 N2 -173.89(15) . . . . ?
C2 N1 C1 N2 -1.96(17) . . . . ?
C11 N1 C1 Co1 12.1(2) . . . . ?
C2 N1 C1 Co1 -175.97(11) . . . . ?
C1 N1 C2 C3 2.13(18) . . . . ?
C11 N1 C2 C3 175.24(14) . . . . ?
C1 N2 C3 C2 0.37(18) . . . . ?
C21 N2 C3 C2 -175.41(13) . . . . ?
N1 C2 C3 N2 -1.37(17) . . . . ?
C1 N1 C11 C16 88.98(19) . . . . ?
C2 N1 C11 C16 -82.80(18) . . . . ?
C1 N1 C11 C12 -101.27(19) . . . . ?
C2 N1 C11 C12 86.95(17) . . . . ?
C16 C11 C12 C13 -1.3(2) . . . . ?
N1 C11 C12 C13 -170.85(13) . . . . ?
C16 C11 C12 C17 175.04(14) . . . . ?
N1 C11 C12 C17 5.5(2) . . . . ?
C11 C12 C13 C14 2.2(2) . . . . ?
C17 C12 C13 C14 -174.24(14) . . . . ?
C19 O1 C14 C15 -1.4(2) . . . . ?
C19 O1 C14 C13 179.18(15) . . . . ?
C12 C13 C14 O1 177.52(14) . . . . ?
C12 C13 C14 C15 -2.0(2) . . . . ?
O1 C14 C15 C16 -178.59(15) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C14 C15 C16 C11 0.0(2) . . . . ?
C14 C15 C16 C18 179.11(15) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
N1 C11 C16 C15 169.83(14) . . . . ?
C12 C11 C16 C18 -178.87(14) . . . . ?
N1 C11 C16 C18 -9.2(2) . . . . ?
C14 O1 C19 C10 175.87(16) . . . . ?
C1 N2 C21 C22 96.35(18) . . . . ?
C3 N2 C21 C22 -88.68(17) . . . . ?
C1 N2 C21 C26 -91.91(18) . . . . ?
C3 N2 C21 C26 83.05(17) . . . . ?
C26 C21 C22 C23 -1.5(2) . . . . ?
N2 C21 C22 C23 170.02(13) . . . . ?
C26 C21 C22 C27 177.05(14) . . . . ?
N2 C21 C22 C27 -11.4(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C27 C22 C23 C24 -178.45(15) . . . . ?
C29 O2 C24 C25 -165.55(14) . . . . ?
C29 O2 C24 C23 13.7(2) . . . . ?
C22 C23 C24 O2 -177.42(14) . . . . ?
C22 C23 C24 C25 1.8(2) . . . . ?
O2 C24 C25 C26 176.88(13) . . . . ?
C23 C24 C25 C26 -2.4(2) . . . . ?
C24 C25 C26 C21 1.0(2) . . . . ?
C24 C25 C26 C28 -179.33(14) . . . . ?
C22 C21 C26 C25 0.9(2) . . . . ?
N2 C21 C26 C25 -170.72(12) . . . . ?
C22 C21 C26 C28 -178.71(14) . . . . ?
N2 C21 C26 C28 9.7(2) . . . . ?
C24 O2 C29 C20 170.40(13) . . . . ?
C1S C2S C3S C4S 176.1(7) . . . . ?
C2S C3S C4S C5S 169.7(5) . . . . ?
