#------------------------------------------------------------------------------
#$Date: 2022-09-05 09:14:29 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567579.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_1567579
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         'C48 H52 Co2 N4 O6, C6 H6'
_chemical_formula_sum            'C54 H58 Co2 N4 O6'
_chemical_formula_weight         976.90
_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                 105.0699(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   13.5589(3)
_cell_length_b                   35.2233(10)
_cell_length_c                   16.1183(5)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.31
_cell_measurement_theta_min      2.33
_cell_volume                     7433.2(4)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2019.1-0 (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  0.0475
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            477535
_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         34.370
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_correction_T_min  0.7889
_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 =  0.0050
 Maximum odd and even orders for spherical harmonics =   3   6
 wR2(int) =  0.1137 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0575 (selected reflections only, after parameter refinement)

 Run 2theta R(int) Incid. factors Diffr. factors    K      g   I/s(lim) Total I>2sig(I)
   1f  0.0  0.1361  0.215 - 0.307  1.002 - 1.019  1.186  0.0172  58.0    8365    3397
   2  15.7  0.0572  0.189 - 0.324  1.002 - 1.027  0.910  0.0172  58.0   38260   24558
   3  15.7  0.0476  0.136 - 0.242  0.998 - 1.021  0.875  0.0172  58.0   69405   48212
   4  15.7  0.0478  0.161 - 0.203  1.000 - 1.027  0.872  0.0172  58.0   78302   53460
   5  15.7  0.0431  0.128 - 0.216  1.000 - 1.027  0.842  0.0172  58.0   38276   26812
   6  15.7  0.0543  0.208 - 0.256  1.002 - 1.027  0.896  0.0172  58.0   38059   25684
   7  15.7  0.0447  0.143 - 0.183  0.999 - 1.027  0.859  0.0172  58.0   38243   26348
   8  15.7  0.0464  0.154 - 0.199  1.002 - 1.026  0.853  0.0172  58.0   32938   22571
   9  15.7  0.0499  0.139 - 0.328  1.004 - 1.027  0.877  0.0172  58.0   38278   25322
  10  15.7  0.0432  0.129 - 0.191  0.998 - 1.027  0.843  0.0172  58.0   38153   26560
  11  15.7  0.0476  0.167 - 0.193  0.998 - 1.027  0.871  0.0172  58.0   32943   22351
  12  15.7  0.0477  0.160 - 0.185  1.002 - 1.027  0.864  0.0172  58.0   38290   26553
  13f  0.0  0.0699  0.139 - 0.180  1.002 - 1.019  0.860  0.0172  58.0    8151    5394

 Estimated minimum and maximum transmission:  0.7889  0.8827
 Additional spherical absorption correction applied with mu*r =  0.0800
 3lambda correction factor = 0.00150
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_recrystallization_method 'from a hot benzene solution'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         31156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0404P)²+2.7883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25404
_reflns_number_total             31156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03028d4.cif
_cod_data_source_block           st0011
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567579
_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   0.876
_shelx_estimated_absorpt_t_max   0.913
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 0.49874(2) 0.69399(2) 0.55065(2) 0.01205(3) Uani 1 1 d . . . . .
Co2 Co 0.46487(2) 0.63823(2) 0.42981(2) 0.01160(3) Uani 1 1 d . . . . .
O1 O 0.52268(7) 0.74005(2) 0.40634(5) 0.02526(16) Uani 1 1 d . . . . .
O2 O 0.30144(6) 0.66984(2) 0.57730(6) 0.02481(16) Uani 1 1 d . . . . .
O3 O 0.66397(7) 0.64113(2) 0.63246(6) 0.02989(19) Uani 1 1 d . . . . .
O4 O 0.43329(7) 0.59318(2) 0.57321(5) 0.02416(16) Uani 1 1 d . . . . .
O5 O 0.29919(6) 0.68891(2) 0.33820(6) 0.02477(16) Uani 1 1 d . . . . .
O6 O 0.66566(7) 0.66391(3) 0.41460(7) 0.0325(2) Uani 1 1 d . . . . .
N1A N 0.46026(6) 0.76446(2) 0.63661(6) 0.01849(16) Uani 1 1 d . . . . .
N1B N 0.35704(6) 0.58005(2) 0.30805(5) 0.01467(14) Uani 1 1 d . . . . .
N2A N 0.62142(6) 0.74981(2) 0.67026(5) 0.01544(14) Uani 1 1 d . . . . .
N2B N 0.52108(6) 0.57084(2) 0.34284(5) 0.01578(14) Uani 1 1 d . . . . .
C1 C 0.51159(8) 0.72152(3) 0.46221(6) 0.01730(16) Uani 1 1 d . . . . .
C1A C 0.52786(7) 0.73797(3) 0.62540(6) 0.01343(15) Uani 1 1 d . . . . .
C1B C 0.44683(7) 0.59435(3) 0.35478(6) 0.01259(14) Uani 1 1 d . . . . .
C2 C 0.37730(8) 0.68071(3) 0.56669(6) 0.01716(16) Uani 1 1 d . . . . .
C2A C 0.50818(8) 0.79675(3) 0.69052(7) 0.02031(19) Uani 1 1 d . . . . .
H2AA H 0.479388 0.799985 0.740575 0.024 Uiso 1 1 calc R U . . .
H2AB H 0.499302 0.820650 0.657076 0.024 Uiso 1 1 calc R U . . .
C2B C 0.36836(8) 0.54682(3) 0.25584(7) 0.01999(18) Uani 1 1 d . . . . .
H2BA H 0.351332 0.553220 0.193930 0.024 Uiso 1 1 calc R U . . .
H2BB H 0.324634 0.525517 0.264838 0.024 Uiso 1 1 calc R U . . .
C3 C 0.60205(8) 0.66294(3) 0.60334(7) 0.01908(17) Uani 1 1 d . . . . .
C3A C 0.62015(8) 0.78508(3) 0.71865(8) 0.0237(2) Uani 1 1 d . . . . .
H3AA H 0.664628 0.804651 0.703109 0.028 Uiso 1 1 calc R U . . .
H3AB H 0.642331 0.780517 0.781367 0.028 Uiso 1 1 calc R U . . .
C3B C 0.48138(8) 0.53724(3) 0.29000(7) 0.01908(18) Uani 1 1 d . . . . .
H3BA H 0.491174 0.513822 0.325145 0.023 Uiso 1 1 calc R U . . .
H3BB H 0.514720 0.534120 0.242584 0.023 Uiso 1 1 calc R U . . .
C4 C 0.44644(8) 0.61120(3) 0.51709(6) 0.01685(16) Uani 1 1 d . . . . .
C5 C 0.36144(8) 0.66793(3) 0.37191(6) 0.01678(16) Uani 1 1 d . . . . .
C6 C 0.58814(8) 0.65250(3) 0.42018(7) 0.01951(18) Uani 1 1 d . . . . .
C11A C 0.35130(7) 0.76521(3) 0.60345(6) 0.01535(16) Uani 1 1 d . . . . .
C11B C 0.25722(7) 0.59667(3) 0.28940(6) 0.01429(15) Uani 1 1 d . . . . .
C12A C 0.30753(7) 0.78455(3) 0.52686(6) 0.01698(16) Uani 1 1 d . . . . .
C12B C 0.18943(7) 0.58533(3) 0.33718(6) 0.01783(17) Uani 1 1 d . . . . .
C13A C 0.20142(8) 0.78815(3) 0.50094(7) 0.01971(18) Uani 1 1 d . . . . .
H13A H 0.170932 0.800669 0.448318 0.024 Uiso 1 1 calc R U . . .
C13B C 0.08919(8) 0.59831(3) 0.31135(7) 0.02103(19) Uani 1 1 d . . . . .
H13B H 0.042544 0.591018 0.343387 0.025 Uiso 1 1 calc R U . . .
C14A C 0.13914(8) 0.77401(3) 0.54969(7) 0.02071(19) Uani 1 1 d . . . . .
C14B C 0.05521(8) 0.62167(3) 0.23992(7) 0.02009(18) Uani 1 1 d . . . . .
C15A C 0.18508(8) 0.75521(3) 0.62596(7) 0.02108(19) Uani 1 1 d . . . . .
H15A H 0.143261 0.745358 0.659893 0.025 Uiso 1 1 calc R U . . .
C15B C 0.12460(8) 0.63266(3) 0.19453(7) 0.01923(18) Uani 1 1 d . . . . .
H15B H 0.102588 0.649065 0.146482 0.023 Uiso 1 1 calc R U . . .
C16A C 0.29035(8) 0.75044(3) 0.65396(7) 0.01800(17) Uani 1 1 d . . . . .
C16B C 0.22573(7) 0.62026(3) 0.21759(6) 0.01610(16) Uani 1 1 d . . . . .
C17A C 0.37137(10) 0.80296(4) 0.47456(8) 0.0268(2) Uani 1 1 d . . . . .
H17A H 0.370262 0.830570 0.481717 0.040 Uiso 1 1 calc R U . . .
H17B H 0.343618 0.796529 0.413797 0.040 Uiso 1 1 calc R U . . .
H17C H 0.441846 0.793774 0.494064 0.040 Uiso 1 1 calc R U . . .
C17B C 0.22300(9) 0.55987(4) 0.41408(8) 0.0298(3) Uani 1 1 d . . . . .
H17D H 0.264780 0.539168 0.400877 0.045 Uiso 1 1 calc R U . . .
H17E H 0.162831 0.549273 0.428703 0.045 Uiso 1 1 calc R U . . .
H17F H 0.263305 0.574540 0.462852 0.045 Uiso 1 1 calc R U . . .
C18A C 0.02480(8) 0.77848(4) 0.52108(9) 0.0306(3) Uani 1 1 d . . . . .
H18A H 0.006856 0.796302 0.472796 0.046 Uiso 1 1 calc R U . . .
H18B H -0.000073 0.788276 0.568844 0.046 Uiso 1 1 calc R U . . .
H18C H -0.006776 0.753780 0.502992 0.046 Uiso 1 1 calc R U . . .
C18B C -0.05496(8) 0.63404(4) 0.21255(9) 0.0288(2) Uani 1 1 d . . . . .
H18D H -0.097373 0.612867 0.184059 0.043 Uiso 1 1 calc R U . . .
H18E H -0.061906 0.655450 0.172624 0.043 Uiso 1 1 calc R U . . .
H18F H -0.077198 0.641834 0.263185 0.043 Uiso 1 1 calc R U . . .
C19A C 0.33615(10) 0.72989(3) 0.73692(7) 0.0259(2) Uani 1 1 d . . . . .
H19A H 0.391916 0.713530 0.729953 0.039 Uiso 1 1 calc R U . . .
H19B H 0.283582 0.714327 0.752206 0.039 Uiso 1 1 calc R U . . .
H19C H 0.362764 0.748418 0.782607 0.039 Uiso 1 1 calc R U . . .
C19B C 0.29787(8) 0.63297(3) 0.16624(7) 0.02262(19) Uani 1 1 d . . . . .
H19D H 0.368080 0.632332 0.202626 0.034 Uiso 1 1 calc R U . . .
H19E H 0.280659 0.658924 0.145578 0.034 Uiso 1 1 calc R U . . .
H19F H 0.291856 0.615954 0.117083 0.034 Uiso 1 1 calc R U . . .
C21A C 0.71575(7) 0.72932(3) 0.68500(6) 0.01480(15) Uani 1 1 d . . . . .
C21B C 0.62806(7) 0.57151(3) 0.38516(6) 0.01476(15) Uani 1 1 d . . . . .
C22A C 0.77956(8) 0.73450(3) 0.63023(6) 0.01825(17) Uani 1 1 d . . . . .
C22B C 0.66392(8) 0.55428(3) 0.46555(6) 0.01742(16) Uani 1 1 d . . . . .
C23A C 0.87203(8) 0.71473(3) 0.64815(7) 0.0228(2) Uani 1 1 d . . . . .
H23A H 0.915440 0.717656 0.610853 0.027 Uiso 1 1 calc R U . . .
C23B C 0.76881(8) 0.55385(3) 0.50307(7) 0.02175(19) Uani 1 1 d . . . . .
H23B H 0.793638 0.542961 0.558505 0.026 Uiso 1 1 calc R U . . .
C24A C 0.90232(8) 0.69095(3) 0.71889(8) 0.0243(2) Uani 1 1 d . . . . .
C24B C 0.83826(8) 0.56887(3) 0.46187(8) 0.0233(2) Uani 1 1 d . . . . .
C25A C 0.83802(8) 0.68707(3) 0.77306(7) 0.02189(19) Uani 1 1 d . . . . .
H25A H 0.858318 0.671085 0.822019 0.026 Uiso 1 1 calc R U . . .
C25B C 0.80032(8) 0.58484(3) 0.38086(7) 0.02152(19) Uani 1 1 d . . . . .
H25B H 0.846955 0.594897 0.351618 0.026 Uiso 1 1 calc R U . . .
C26A C 0.74475(8) 0.70597(3) 0.75752(6) 0.01720(16) Uani 1 1 d . . . . .
C26B C 0.69593(7) 0.58652(3) 0.34134(6) 0.01710(16) Uani 1 1 d . . . . .
C27A C 0.75172(9) 0.76055(4) 0.55382(8) 0.0288(2) Uani 1 1 d . . . . .
H27A H 0.697761 0.777974 0.560062 0.043 Uiso 0.5 1 calc R U P A 1
H27B H 0.727256 0.745494 0.501352 0.043 Uiso 0.5 1 calc R U P A 1
H27C H 0.811976 0.775157 0.550218 0.043 Uiso 0.5 1 calc R U P A 1
H27D H 0.677918 0.759305 0.527882 0.043 Uiso 0.5 1 calc R U P B 2
H27E H 0.788094 0.752688 0.511488 0.043 Uiso 0.5 1 calc R U P B 2
H27F H 0.770982 0.786632 0.572261 0.043 Uiso 0.5 1 calc R U P B 2
C27B C 0.59356(9) 0.53478(4) 0.51004(8) 0.0268(2) Uani 1 1 d . . . . .
H27G H 0.522727 0.541612 0.481786 0.040 Uiso 1 1 calc R U . . .
H27H H 0.610022 0.542757 0.570331 0.040 Uiso 1 1 calc R U . . .
H27I H 0.601994 0.507218 0.507064 0.040 Uiso 1 1 calc R U . . .
C28A C 1.00286(11) 0.66993(5) 0.73668(11) 0.0415(3) Uani 1 1 d . . . . .
H28A H 1.035165 0.674602 0.689849 0.062 Uiso 1 1 calc R U . . .
H28B H 0.990685 0.642657 0.740776 0.062 Uiso 1 1 calc R U . . .
H28C H 1.047924 0.678920 0.790933 0.062 Uiso 1 1 calc R U . . .
C28B C 0.95155(9) 0.56732(5) 0.50340(10) 0.0377(3) Uani 1 1 d . . . . .
H28D H 0.963763 0.569656 0.565841 0.057 Uiso 1 1 calc R U . . .
H28E H 0.985527 0.588223 0.481725 0.057 Uiso 1 1 calc R U . . .
H28F H 0.978943 0.543057 0.489618 0.057 Uiso 1 1 calc R U . . .
C29A C 0.67598(9) 0.69991(3) 0.81596(7) 0.0246(2) Uani 1 1 d . . . . .
H29A H 0.681939 0.721547 0.855182 0.037 Uiso 1 1 calc R U . . .
H29B H 0.696034 0.676604 0.849284 0.037 Uiso 1 1 calc R U . . .
H29C H 0.605114 0.697632 0.781525 0.037 Uiso 1 1 calc R U . . .
C29B C 0.65829(9) 0.60471(3) 0.25425(7) 0.02290(19) Uani 1 1 d . . . . .
H29D H 0.638522 0.584916 0.210328 0.034 Uiso 1 1 calc R U . . .
H29E H 0.712807 0.620286 0.242147 0.034 Uiso 1 1 calc R U . . .
H29F H 0.599066 0.620760 0.253614 0.034 Uiso 1 1 calc R U . . .
Co3 Co 0.52857(2) 0.47241(2) 0.06204(2) 0.01152(3) Uani 1 1 d . . . . .
O7 O 0.54244(7) 0.42525(2) -0.08398(5) 0.02455(16) Uani 1 1 d . . . . .
O8 O 0.69832(6) 0.52551(2) 0.13183(6) 0.02692(17) Uani 1 1 d . . . . .
O9 O 0.33334(6) 0.49445(2) 0.09439(5) 0.02127(14) Uani 1 1 d . . . . .
N1C N 0.65366(6) 0.41855(2) 0.18760(5) 0.01629(14) Uani 1 1 d . . . . .
N2C N 0.49377(6) 0.40238(2) 0.15139(6) 0.01841(15) Uani 1 1 d . . . . .
C1C C 0.56013(7) 0.42929(3) 0.14006(6) 0.01357(15) Uani 1 1 d . . . . .
C2C C 0.65354(8) 0.38322(3) 0.23637(8) 0.0249(2) Uani 1 1 d . . . . .
H2CA H 0.675023 0.387943 0.299049 0.030 Uiso 1 1 calc R U . . .
H2CB H 0.699130 0.363933 0.221357 0.030 Uiso 1 1 calc R U . . .
C3C C 0.54211(8) 0.37081(3) 0.20779(7) 0.02175(19) Uani 1 1 d . . . . .
H3CA H 0.534768 0.346513 0.175900 0.026 Uiso 1 1 calc R U . . .
H3CB H 0.512440 0.368068 0.257474 0.026 Uiso 1 1 calc R U . . .
C7 C 0.53601(7) 0.44410(3) -0.02709(6) 0.01646(16) Uani 1 1 d . . . . .
C8 C 0.63481(8) 0.50366(3) 0.10756(6) 0.01743(17) Uani 1 1 d . . . . .
C9 C 0.40934(7) 0.48495(3) 0.08183(6) 0.01557(16) Uani 1 1 d . . . . .
C11C C 0.74821(7) 0.43895(3) 0.20416(6) 0.01553(16) Uani 1 1 d . . . . .
C12C C 0.81599(8) 0.43212(3) 0.15354(7) 0.01978(18) Uani 1 1 d . . . . .
C13C C 0.91171(8) 0.44961(3) 0.17677(8) 0.0245(2) Uani 1 1 d . . . . .
H13C H 0.958258 0.445420 0.142679 0.029 Uiso 1 1 calc R U . . .
C14C C 0.94062(8) 0.47300(3) 0.24852(8) 0.0256(2) Uani 1 1 d . . . . .
C15C C 0.87102(9) 0.47948(3) 0.29688(7) 0.0237(2) Uani 1 1 d . . . . .
H15C H 0.889639 0.495857 0.345270 0.028 Uiso 1 1 calc R U . . .
C16C C 0.77472(8) 0.46263(3) 0.27640(7) 0.01913(17) Uani 1 1 d . . . . .
C17C C 0.78723(9) 0.40707(4) 0.07539(8) 0.0306(3) Uani 1 1 d . . . . .
H17G H 0.792991 0.380390 0.093233 0.046 Uiso 0.5 1 calc R U P C 1
H17H H 0.833231 0.412035 0.038731 0.046 Uiso 0.5 1 calc R U P C 1
H17I H 0.716734 0.412471 0.043293 0.046 Uiso 0.5 1 calc R U P C 1
H17J H 0.733933 0.389243 0.081177 0.046 Uiso 0.5 1 calc R U P D 2
H17K H 0.847413 0.392882 0.069970 0.046 Uiso 0.5 1 calc R U P D 2
H17L H 0.761610 0.422771 0.024110 0.046 Uiso 0.5 1 calc R U P D 2
C18C C 1.04525(10) 0.49111(5) 0.27382(10) 0.0405(3) Uani 1 1 d . . . . .
H18G H 1.089862 0.478606 0.243116 0.061 Uiso 1 1 calc R U . . .
H18H H 1.074309 0.488330 0.335873 0.061 Uiso 1 1 calc R U . . .
H18I H 1.039400 0.518131 0.258863 0.061 Uiso 1 1 calc R U . . .
C19C C 0.70136(10) 0.47063(4) 0.32993(8) 0.0281(2) Uani 1 1 d . . . . .
H19G H 0.631998 0.472881 0.292439 0.042 Uiso 1 1 calc R U . . .
H19H H 0.720497 0.494420 0.361542 0.042 Uiso 1 1 calc R U . . .
H19I H 0.703745 0.449800 0.370719 0.042 Uiso 1 1 calc R U . . .
C21C C 0.38494(7) 0.40100(3) 0.11819(6) 0.01580(16) Uani 1 1 d . . . . .
C22C C 0.34162(8) 0.38158(3) 0.04191(6) 0.01741(16) Uani 1 1 d . . . . .
C23C C 0.23561(8) 0.37754(3) 0.01622(7) 0.02033(18) Uani 1 1 d . . . . .
H23C H 0.205399 0.364878 -0.036279 0.024 Uiso 1 1 calc R U . . .
C24C C 0.17292(8) 0.39145(3) 0.06501(7) 0.02123(19) Uani 1 1 d . . . . .
C25C C 0.21849(8) 0.41037(3) 0.14136(7) 0.02110(18) Uani 1 1 d . . . . .
H25C H 0.176549 0.420141 0.175276 0.025 Uiso 1 1 calc R U . . .
C26C C 0.32388(8) 0.41531(3) 0.16918(6) 0.01762(17) Uani 1 1 d . . . . .
C27C C 0.40538(9) 0.36311(3) -0.01051(8) 0.0265(2) Uani 1 1 d . . . . .
H27J H 0.476690 0.371086 0.011175 0.040 Uiso 1 1 calc R U . . .
H27K H 0.380073 0.370759 -0.070769 0.040 Uiso 1 1 calc R U . . .
H27L H 0.400893 0.335444 -0.006082 0.040 Uiso 1 1 calc R U . . .
C28C C 0.05883(9) 0.38561(4) 0.03753(9) 0.0314(3) Uani 1 1 d . . . . .
H28G H 0.024916 0.410033 0.020627 0.047 Uiso 1 1 calc R U . . .
H28H H 0.035813 0.374936 0.085437 0.047 Uiso 1 1 calc R U . . .
H28I H 0.041639 0.368079 -0.011324 0.047 Uiso 1 1 calc R U . . .
C29C C 0.36976(10) 0.43546(3) 0.25250(7) 0.0250(2) Uani 1 1 d . . . . .
H29G H 0.399628 0.416791 0.297018 0.038 Uiso 1 1 calc R U . . .
H29H H 0.316462 0.449828 0.269784 0.038 Uiso 1 1 calc R U . . .
H29I H 0.423080 0.452912 0.245016 0.038 Uiso 1 1 calc R U . . .
C11S C 1.03818(10) 0.71330(4) 0.35147(9) 0.0327(3) Uani 1 1 d . . . . .
H11S H 1.074096 0.726124 0.316463 0.039 Uiso 1 1 calc R U . . .
C12S C 1.09105(10) 0.69128(4) 0.41988(10) 0.0345(3) Uani 1 1 d . . . . .
H12S H 1.163238 0.689110 0.431984 0.041 Uiso 1 1 calc R U . . .
C13S C 1.03877(11) 0.67252(4) 0.47033(9) 0.0333(3) Uani 1 1 d . . . . .
H13S H 1.075168 0.657577 0.517458 0.040 Uiso 1 1 calc R U . . .
C14S C 0.93300(10) 0.67534(4) 0.45261(8) 0.0294(2) Uani 1 1 d . . . . .
H14S H 0.897089 0.662050 0.486937 0.035 Uiso 1 1 calc R U . . .
C15S C 0.88031(9) 0.69761(4) 0.38475(9) 0.0289(2) Uani 1 1 d . . . . .
H15S H 0.808164 0.699864 0.372866 0.035 Uiso 1 1 calc R U . . .
C16S C 0.93274(10) 0.71664(4) 0.33407(9) 0.0307(2) Uani 1 1 d . . . . .
H16S H 0.896566 0.731939 0.287520 0.037 Uiso 1 1 calc R U . . .
C21S C 0.00334(14) 0.47334(6) -0.06273(14) 0.0557(5) Uani 1 1 d . . . . .
H21S H 0.004820 0.455121 -0.105855 0.067 Uiso 1 1 calc R U . . .
C22S C 0.09385(13) 0.48708(6) -0.00936(14) 0.0562(5) Uani 1 1 d . . . . .
H22S H 0.157765 0.478287 -0.015623 0.067 Uiso 1 1 calc R U . . .
C23S C 0.09020(12) 0.51338(6) 0.05229(13) 0.0525(5) Uani 1 1 d . . . . .
H23S H 0.152124 0.522791 0.088655 0.063 Uiso 1 1 calc R U . . .
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
C1 Co1 C2 123.05(5) . . ?
C1 Co1 C3 118.94(5) . . ?
C2 Co1 C3 113.76(5) . . ?
C1 Co1 C1A 90.92(4) . . ?
C2 Co1 C1A 99.50(4) . . ?
C3 Co1 C1A 100.60(4) . . ?
C1 Co1 Co2 81.52(3) . . ?
C2 Co1 Co2 85.67(3) . . ?
C3 Co1 Co2 82.25(3) . . ?
C1A Co1 Co2 172.36(3) . . ?
C4 Co2 C6 123.24(5) . . ?
C4 Co2 C5 118.17(5) . . ?
C6 Co2 C5 114.21(5) . . ?
C4 Co2 C1B 92.64(4) . . ?
C6 Co2 C1B 97.99(4) . . ?
C5 Co2 C1B 100.64(4) . . ?
C4 Co2 Co1 81.47(3) . . ?
C6 Co2 Co1 82.63(3) . . ?
C5 Co2 Co1 85.15(3) . . ?
C1B Co2 Co1 173.24(3) . . ?
C1A N1A C11A 129.12(8) . . ?
C1A N1A C2A 113.60(8) . . ?
C11A N1A C2A 117.28(8) . . ?
C1B N1B C11B 129.01(8) . . ?
C1B N1B C2B 113.71(8) . . ?
C11B N1B C2B 115.97(7) . . ?
C1A N2A C21A 127.27(8) . . ?
C1A N2A C3A 113.94(8) . . ?
C21A N2A C3A 118.10(8) . . ?
C1B N2B C21B 128.28(8) . . ?
C1B N2B C3B 113.52(8) . . ?
C21B N2B C3B 117.37(8) . . ?
O1 C1 Co1 177.75(10) . . ?
N2A C1A N1A 106.85(8) . . ?
N2A C1A Co1 126.14(7) . . ?
N1A C1A Co1 126.76(7) . . ?
N1B C1B N2B 106.73(8) . . ?
N1B C1B Co2 126.46(7) . . ?
N2B C1B Co2 126.71(7) . . ?
O2 C2 Co1 175.68(9) . . ?
N1A C2A C3A 102.68(8) . . ?
N1A C2A H2AA 111.2 . . ?
C3A C2A H2AA 111.2 . . ?
N1A C2A H2AB 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
H2AA C2A H2AB 109.1 . . ?
N1B C2B C3B 102.34(7) . . ?
N1B C2B H2BA 111.3 . . ?
C3B C2B H2BA 111.3 . . ?
N1B C2B H2BB 111.3 . . ?
C3B C2B H2BB 111.3 . . ?
H2BA C2B H2BB 109.2 . . ?
O3 C3 Co1 174.77(9) . . ?
N2A C3A C2A 102.61(8) . . ?
N2A C3A H3AA 111.2 . . ?
C2A C3A H3AA 111.2 . . ?
N2A C3A H3AB 111.2 . . ?
C2A C3A H3AB 111.2 . . ?
H3AA C3A H3AB 109.2 . . ?
N2B C3B C2B 102.27(7) . . ?
N2B C3B H3BA 111.3 . . ?
C2B C3B H3BA 111.3 . . ?
N2B C3B H3BB 111.3 . . ?
C2B C3B H3BB 111.3 . . ?
H3BA C3B H3BB 109.2 . . ?
O4 C4 Co2 178.91(10) . . ?
O5 C5 Co2 175.27(9) . . ?
O6 C6 Co2 175.85(9) . . ?
C12A C11A C16A 120.93(9) . . ?
C12A C11A N1A 119.79(9) . . ?
C16A C11A N1A 118.82(9) . . ?
C16B C11B C12B 121.42(9) . . ?
C16B C11B N1B 119.01(8) . . ?
C12B C11B N1B 119.12(8) . . ?
C13A C12A C11A 118.41(9) . . ?
C13A C12A C17A 119.47(10) . . ?
C11A C12A C17A 122.05(9) . . ?
C13B C12B C11B 118.10(9) . . ?
C13B C12B C17B 120.41(9) . . ?
C11B C12B C17B 121.49(9) . . ?
C14A C13A C12A 122.00(10) . . ?
C14A C13A H13A 119.0 . . ?
C12A C13A H13A 119.0 . . ?
C12B C13B C14B 121.95(9) . . ?
C12B C13B H13B 119.0 . . ?
C14B C13B H13B 119.0 . . ?
C13A C14A C15A 118.18(9) . . ?
C13A C14A C18A 121.25(11) . . ?
C15A C14A C18A 120.57(11) . . ?
C15B C14B C13B 118.46(9) . . ?
C15B C14B C18B 121.38(10) . . ?
C13B C14B C18B 120.15(10) . . ?
C16A C15A C14A 121.98(10) . . ?
C16A C15A H15A 119.0 . . ?
C14A C15A H15A 119.0 . . ?
C14B C15B C16B 121.75(9) . . ?
C14B C15B H15B 119.1 . . ?
C16B C15B H15B 119.1 . . ?
C15A C16A C11A 118.48(9) . . ?
C15A C16A C19A 119.86(10) . . ?
C11A C16A C19A 121.67(10) . . ?
C15B C16B C11B 118.32(9) . . ?
C15B C16B C19B 119.67(9) . . ?
C11B C16B C19B 122.00(9) . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14A C18A H18A 109.5 . . ?
C14A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C14A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14B C18B H18D 109.5 . . ?
C14B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C14B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C22A C21A C26A 121.20(9) . . ?
C22A C21A N2A 120.07(9) . . ?
C26A C21A N2A 118.63(9) . . ?
C22B C21B C26B 121.00(9) . . ?
C22B C21B N2B 119.91(9) . . ?
C26B C21B N2B 118.84(9) . . ?
C23A C22A C21A 118.25(9) . . ?
C23A C22A C27A 119.63(10) . . ?
C21A C22A C27A 122.12(9) . . ?
C23B C22B C21B 118.46(9) . . ?
C23B C22B C27B 119.44(9) . . ?
C21B C22B C27B 122.03(9) . . ?
C24A C23A C22A 121.91(10) . . ?
C24A C23A H23A 119.0 . . ?
C22A C23A H23A 119.0 . . ?
C24B C23B C22B 122.02(10) . . ?
C24B C23B H23B 119.0 . . ?
C22B C23B H23B 119.0 . . ?
C23A C24A C25A 118.34(10) . . ?
C23A C24A C28A 120.72(11) . . ?
C25A C24A C28A 120.93(11) . . ?
C23B C24B C25B 118.10(10) . . ?
C23B C24B C28B 120.81(10) . . ?
C25B C24B C28B 121.09(10) . . ?
C24A C25A C26A 121.86(10) . . ?
C24A C25A H25A 119.1 . . ?
C26A C25A H25A 119.1 . . ?
C24B C25B C26B 121.97(10) . . ?
C24B C25B H25B 119.0 . . ?
C26B C25B H25B 119.0 . . ?
C25A C26A C21A 118.41(9) . . ?
C25A C26A C29A 120.11(10) . . ?
C21A C26A C29A 121.43(9) . . ?
C25B C26B C21B 118.39(9) . . ?
C25B C26B C29B 120.11(9) . . ?
C21B C26B C29B 121.50(9) . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C22B C27B H27G 109.5 . . ?
C22B C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C22B C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C7 Co3 C9 121.98(4) . . ?
C7 Co3 C8 117.61(5) . . ?
C9 Co3 C8 116.10(5) . . ?
C7 Co3 C1C 92.03(4) . . ?
C9 Co3 C1C 97.76(4) . . ?
C8 Co3 C1C 101.22(4) . . ?
C7 Co3 Co3 82.69(3) . 3_665 ?
C9 Co3 Co3 81.83(3) . 3_665 ?
C8 Co3 Co3 84.77(3) . 3_665 ?
C1C Co3 Co3 173.42(3) . 3_665 ?
C1C N1C C11C 128.77(8) . . ?
C1C N1C C2C 114.05(8) . . ?
C11C N1C C2C 116.72(8) . . ?
C1C N2C C21C 129.07(8) . . ?
C1C N2C C3C 113.98(8) . . ?
C21C N2C C3C 116.94(8) . . ?
N2C C1C N1C 106.62(8) . . ?
N2C C1C Co3 126.29(7) . . ?
N1C C1C Co3 126.85(7) . . ?
N1C C2C C3C 102.68(8) . . ?
N1C C2C H2CA 111.2 . . ?
C3C C2C H2CA 111.2 . . ?
N1C C2C H2CB 111.2 . . ?
C3C C2C H2CB 111.2 . . ?
H2CA C2C H2CB 109.1 . . ?
N2C C3C C2C 102.50(8) . . ?
N2C C3C H3CA 111.3 . . ?
C2C C3C H3CA 111.3 . . ?
N2C C3C H3CB 111.3 . . ?
C2C C3C H3CB 111.3 . . ?
H3CA C3C H3CB 109.2 . . ?
O7 C7 Co3 178.57(10) . . ?
O8 C8 Co3 174.69(9) . . ?
O9 C9 Co3 177.44(9) . . ?
C12C C11C C16C 121.42(9) . . ?
C12C C11C N1C 119.78(9) . . ?
C16C C11C N1C 118.50(9) . . ?
C13C C12C C11C 118.24(10) . . ?
C13C C12C C17C 120.25(10) . . ?
C11C C12C C17C 121.50(9) . . ?
C14C C13C C12C 121.71(11) . . ?
C14C C13C H13C 119.1 . . ?
C12C C13C H13C 119.1 . . ?
C15C C14C C13C 118.54(10) . . ?
C15C C14C C18C 120.37(12) . . ?
C13C C14C C18C 121.08(12) . . ?
C14C C15C C16C 121.87(10) . . ?
C14C C15C H15C 119.1 . . ?
C16C C15C H15C 119.1 . . ?
C15C C16C C11C 118.20(10) . . ?
C15C C16C C19C 120.22(10) . . ?
C11C C16C C19C 121.57(10) . . ?
C12C C17C H17G 109.5 . . ?
C12C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C12C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C12C C17C H17J 109.5 . . ?
C12C C17C H17K 109.5 . . ?
H17J C17C H17K 109.5 . . ?
C12C C17C H17L 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
C14C C18C H18G 109.5 . . ?
C14C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C14C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C16C C19C H19G 109.5 . . ?
C16C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C16C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C22C C21C C26C 120.97(9) . . ?
C22C C21C N2C 120.12(9) . . ?
C26C C21C N2C 118.42(9) . . ?
C23C C22C C21C 118.43(9) . . ?
C23C C22C C27C 119.15(9) . . ?
C21C C22C C27C 122.33(9) . . ?
C24C C23C C22C 122.06(10) . . ?
C24C C23C H23C 119.0 . . ?
C22C C23C H23C 119.0 . . ?
C23C C24C C25C 118.19(9) . . ?
C23C C24C C28C 121.17(10) . . ?
C25C C24C C28C 120.63(10) . . ?
C26C C25C C24C 121.72(10) . . ?
C26C C25C H25C 119.1 . . ?
C24C C25C H25C 119.1 . . ?
C25C C26C C21C 118.61(9) . . ?
C25C C26C C29C 119.88(10) . . ?
C21C C26C C29C 121.52(9) . . ?
C22C C27C H27J 109.5 . . ?
C22C C27C H27K 109.5 . . ?
H27J C27C H27K 109.5 . . ?
C22C C27C H27L 109.5 . . ?
H27J C27C H27L 109.5 . . ?
H27K C27C H27L 109.5 . . ?
C24C C28C H28G 109.5 . . ?
C24C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C24C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C26C C29C H29G 109.5 . . ?
C26C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C26C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C12S C11S C16S 120.05(12) . . ?
C12S C11S H11S 120.0 . . ?
C16S C11S H11S 120.0 . . ?
C13S C12S C11S 119.91(12) . . ?
C13S C12S H12S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C12S C13S C14S 120.36(12) . . ?
C12S C13S H13S 119.8 . . ?
C14S C13S H13S 119.8 . . ?
C15S C14S C13S 119.71(12) . . ?
C15S C14S H14S 120.1 . . ?
C13S C14S H14S 120.1 . . ?
C14S C15S C16S 120.07(12) . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C15S C16S C11S 119.90(12) . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
C22S C21S C23S 119.3(2) . 3_565 ?
C22S C21S H21S 120.3 . . ?
C23S C21S H21S 120.3 3_565 . ?
C23S C22S C21S 119.49(18) . . ?
C23S C22S H22S 120.3 . . ?
C21S C22S H22S 120.3 . . ?
C22S C23S C21S 121.16(18) . 3_565 ?
C22S C23S H23S 119.4 . . ?
C21S C23S H23S 119.4 3_565 . ?
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 C1 1.7696(10) . ?
Co1 C2 1.7940(10) . ?
Co1 C3 1.8060(10) . ?
Co1 C1A 1.9390(9) . ?
Co1 Co2 2.71989(18) . ?
Co2 C4 1.7693(10) . ?
Co2 C6 1.7904(10) . ?
Co2 C5 1.8032(10) . ?
Co2 C1B 1.9383(9) . ?
O1 C1 1.1533(12) . ?
O2 C2 1.1511(13) . ?
O3 C3 1.1447(13) . ?
O4 C4 1.1560(12) . ?
O5 C5 1.1468(13) . ?
O6 C6 1.1504(13) . ?
N1A C1A 1.3526(12) . ?
N1A C11A 1.4347(12) . ?
N1A C2A 1.4755(13) . ?
N1B C1B 1.3515(12) . ?
N1B C11B 1.4329(12) . ?
N1B C2B 1.4727(12) . ?
N2A C1A 1.3524(12) . ?
N2A C21A 1.4337(12) . ?
N2A C3A 1.4693(13) . ?
N2B C1B 1.3553(12) . ?
N2B C21B 1.4337(12) . ?
N2B C3B 1.4756(12) . ?
C2A C3A 1.5236(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B C3B 1.5253(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C11A C12A 1.3997(14) . ?
C11A C16A 1.4021(14) . ?
C11B C16B 1.3982(13) . ?
C11B C12B 1.4020(13) . ?
C12A C13A 1.3957(14) . ?
C12A C17A 1.5032(15) . ?
C12B C13B 1.3912(14) . ?
C12B C17B 1.5015(15) . ?
C13A C14A 1.3870(15) . ?
C13A H13A 0.9500 . ?
C13B C14B 1.3925(15) . ?
C13B H13B 0.9500 . ?
C14A C15A 1.3926(16) . ?
C14A C18A 1.5064(15) . ?
C14B C15B 1.3887(15) . ?
C14B C18B 1.5076(15) . ?
C15A C16A 1.3908(14) . ?
C15A H15A 0.9500 . ?
C15B C16B 1.3943(14) . ?
C15B H15B 0.9500 . ?
C16A C19A 1.5054(15) . ?
C16B C19B 1.5045(14) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C21A C22A 1.3994(14) . ?
C21A C26A 1.3995(14) . ?
C21B C22B 1.3986(14) . ?
C21B C26B 1.4011(14) . ?
C22A C23A 1.3970(14) . ?
C22A C27A 1.5032(15) . ?
C22B C23B 1.3934(14) . ?
C22B C27B 1.5007(15) . ?
C23A C24A 1.3882(16) . ?
C23A H23A 0.9500 . ?
C23B C24B 1.3901(15) . ?
C23B H23B 0.9500 . ?
C24A C25A 1.3917(16) . ?
C24A C28A 1.5118(16) . ?
C24B C25B 1.3916(15) . ?
C24B C28B 1.5086(16) . ?
C25A C26A 1.3930(14) . ?
C25A H25A 0.9500 . ?
C25B C26B 1.3942(14) . ?
C25B H25B 0.9500 . ?
C26A C29A 1.5030(15) . ?
C26B C29B 1.5063(14) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
Co3 C7 1.7731(10) . ?
Co3 C9 1.7829(10) . ?
Co3 C8 1.8098(10) . ?
Co3 C1C 1.9471(9) . ?
Co3 Co3 2.7520(2) 3_665 ?
O7 C7 1.1536(12) . ?
O8 C8 1.1452(13) . ?
O9 C9 1.1502(12) . ?
N1C C1C 1.3539(12) . ?
N1C C11C 1.4329(12) . ?
N1C C2C 1.4719(13) . ?
N2C C1C 1.3515(12) . ?
N2C C21C 1.4337(12) . ?
N2C C3C 1.4774(13) . ?
C2C C3C 1.5245(15) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C11C C12C 1.3993(14) . ?
C11C C16C 1.4013(14) . ?
C12C C13C 1.3969(15) . ?
C12C C17C 1.5038(16) . ?
C13C C14C 1.3905(17) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3904(17) . ?
C14C C18C 1.5116(17) . ?
C15C C16C 1.3934(15) . ?
C15C H15C 0.9500 . ?
C16C C19C 1.5033(16) . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C17C H17J 0.9800 . ?
C17C H17K 0.9800 . ?
C17C H17L 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C21C C22C 1.3962(14) . ?
C21C C26C 1.4030(14) . ?
C22C C23C 1.3957(14) . ?
C22C C27C 1.5048(15) . ?
C23C C24C 1.3887(15) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.3945(15) . ?
C24C C28C 1.5084(15) . ?
C25C C26C 1.3929(14) . ?
C25C H25C 0.9500 . ?
C26C C29C 1.5035(15) . ?
C27C H27J 0.9800 . ?
C27C H27K 0.9800 . ?
C27C H27L 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C11S C12S 1.386(2) . ?
C11S C16S 1.3884(18) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.379(2) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.3912(19) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.3841(19) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.3871(19) . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
C21S C22S 1.390(3) . ?
C21S C23S 1.403(2) 3_565 ?
C21S H21S 0.9500 . ?
C22S C23S 1.369(3) . ?
C22S H22S 0.9500 . ?
C23S H23S 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
C21A N2A C1A N1A 173.08(9) . . . . ?
C3A N2A C1A N1A 2.91(12) . . . . ?
C21A N2A C1A Co1 -12.35(14) . . . . ?
C3A N2A C1A Co1 177.49(8) . . . . ?
C11A N1A C1A N2A -179.29(10) . . . . ?
C2A N1A C1A N2A 1.01(12) . . . . ?
C11A N1A C1A Co1 6.18(16) . . . . ?
C2A N1A C1A Co1 -173.53(7) . . . . ?
C11B N1B C1B N2B -170.79(9) . . . . ?
C2B N1B C1B N2B -4.54(11) . . . . ?
C11B N1B C1B Co2 12.64(14) . . . . ?
C2B N1B C1B Co2 178.89(7) . . . . ?
C21B N2B C1B N1B -173.09(9) . . . . ?
C3B N2B C1B N1B -3.91(11) . . . . ?
C21B N2B C1B Co2 3.47(15) . . . . ?
C3B N2B C1B Co2 172.65(7) . . . . ?
C1A N1A C2A C3A -4.16(12) . . . . ?
C11A N1A C2A C3A 176.10(9) . . . . ?
C1B N1B C2B C3B 10.45(11) . . . . ?
C11B N1B C2B C3B 178.59(8) . . . . ?
C1A N2A C3A C2A -5.33(12) . . . . ?
C21A N2A C3A C2A -176.46(9) . . . . ?
N1A C2A C3A N2A 5.23(12) . . . . ?
C1B N2B C3B C2B 10.04(11) . . . . ?
C21B N2B C3B C2B -179.51(9) . . . . ?
N1B C2B C3B N2B -11.30(10) . . . . ?
C1A N1A C11A C12A -94.34(13) . . . . ?
C2A N1A C11A C12A 85.35(12) . . . . ?
C1A N1A C11A C16A 93.33(13) . . . . ?
C2A N1A C11A C16A -86.97(12) . . . . ?
C1B N1B C11B C16B 87.61(12) . . . . ?
C2B N1B C11B C16B -78.38(11) . . . . ?
C1B N1B C11B C12B -100.01(12) . . . . ?
C2B N1B C11B C12B 94.00(11) . . . . ?
C16A C11A C12A C13A -1.26(14) . . . . ?
N1A C11A C12A C13A -173.42(9) . . . . ?
C16A C11A C12A C17A 175.77(10) . . . . ?
N1A C11A C12A C17A 3.61(14) . . . . ?
C16B C11B C12B C13B -0.18(15) . . . . ?
N1B C11B C12B C13B -172.38(9) . . . . ?
C16B C11B C12B C17B 179.74(10) . . . . ?
N1B C11B C12B C17B 7.54(15) . . . . ?
C11A C12A C13A C14A 1.57(15) . . . . ?
C17A C12A C13A C14A -175.54(10) . . . . ?
C11B C12B C13B C14B 0.50(16) . . . . ?
C17B C12B C13B C14B -179.42(11) . . . . ?
C12A C13A C14A C15A -1.00(16) . . . . ?
C12A C13A C14A C18A 179.42(10) . . . . ?
C12B C13B C14B C15B -1.11(16) . . . . ?
C12B C13B C14B C18B 178.01(11) . . . . ?
C13A C14A C15A C16A 0.10(16) . . . . ?
C18A C14A C15A C16A 179.68(10) . . . . ?
C13B C14B C15B C16B 1.43(16) . . . . ?
C18B C14B C15B C16B -177.69(10) . . . . ?
C14A C15A C16A C11A 0.18(15) . . . . ?
C14A C15A C16A C19A -179.97(10) . . . . ?
C12A C11A C16A C15A 0.41(14) . . . . ?
N1A C11A C16A C15A 172.65(9) . . . . ?
C12A C11A C16A C19A -179.43(9) . . . . ?
N1A C11A C16A C19A -7.19(14) . . . . ?
C14B C15B C16B C11B -1.12(15) . . . . ?
C14B C15B C16B C19B 179.96(10) . . . . ?
C12B C11B C16B C15B 0.49(14) . . . . ?
N1B C11B C16B C15B 172.69(9) . . . . ?
C12B C11B C16B C19B 179.37(10) . . . . ?
N1B C11B C16B C19B -8.43(14) . . . . ?
C1A N2A C21A C22A 93.94(12) . . . . ?
C3A N2A C21A C22A -96.25(12) . . . . ?
C1A N2A C21A C26A -89.67(12) . . . . ?
C3A N2A C21A C26A 80.13(12) . . . . ?
C1B N2B C21B C22B 82.97(13) . . . . ?
C3B N2B C21B C22B -85.86(12) . . . . ?
C1B N2B C21B C26B -102.75(12) . . . . ?
C3B N2B C21B C26B 88.43(11) . . . . ?
C26A C21A C22A C23A 2.06(15) . . . . ?
N2A C21A C22A C23A 178.35(9) . . . . ?
C26A C21A C22A C27A -177.71(10) . . . . ?
N2A C21A C22A C27A -1.43(15) . . . . ?
C26B C21B C22B C23B 2.83(15) . . . . ?
N2B C21B C22B C23B 176.99(9) . . . . ?
C26B C21B C22B C27B -174.14(10) . . . . ?
N2B C21B C22B C27B 0.02(15) . . . . ?
C21A C22A C23A C24A -1.14(17) . . . . ?
C27A C22A C23A C24A 178.64(11) . . . . ?
C21B C22B C23B C24B -2.07(16) . . . . ?
C27B C22B C23B C24B 174.98(11) . . . . ?
C22A C23A C24A C25A -0.21(18) . . . . ?
C22A C23A C24A C28A -179.97(12) . . . . ?
C22B C23B C24B C25B 0.26(18) . . . . ?
C22B C23B C24B C28B -178.81(12) . . . . ?
C23A C24A C25A C26A 0.69(18) . . . . ?
C28A C24A C25A C26A -179.55(12) . . . . ?
C23B C24B C25B C26B 0.86(18) . . . . ?
C28B C24B C25B C26B 179.93(12) . . . . ?
C24A C25A C26A C21A 0.21(16) . . . . ?
C24A C25A C26A C29A 177.86(11) . . . . ?
C22A C21A C26A C25A -1.61(15) . . . . ?
N2A C21A C26A C25A -177.95(9) . . . . ?
C22A C21A C26A C29A -179.23(10) . . . . ?
N2A C21A C26A C29A 4.43(14) . . . . ?
C24B C25B C26B C21B -0.12(16) . . . . ?
C24B C25B C26B C29B 178.89(11) . . . . ?
C22B C21B C26B C25B -1.76(15) . . . . ?
N2B C21B C26B C25B -175.98(9) . . . . ?
C22B C21B C26B C29B 179.24(9) . . . . ?
N2B C21B C26B C29B 5.02(14) . . . . ?
C21C N2C C1C N1C 177.18(10) . . . . ?
C3C N2C C1C N1C -1.24(12) . . . . ?
C21C N2C C1C Co3 -8.04(16) . . . . ?
C3C N2C C1C Co3 173.54(8) . . . . ?
C11C N1C C1C N2C -173.46(10) . . . . ?
C2C N1C C1C N2C -1.58(12) . . . . ?
C11C N1C C1C Co3 11.80(15) . . . . ?
C2C N1C C1C Co3 -176.32(8) . . . . ?
C1C N1C C2C C3C 3.53(13) . . . . ?
C11C N1C C2C C3C 176.44(9) . . . . ?
C1C N2C C3C C2C 3.31(13) . . . . ?
C21C N2C C3C C2C -175.32(9) . . . . ?
N1C C2C C3C N2C -3.76(12) . . . . ?
C1C N1C C11C C12C -95.73(13) . . . . ?
C2C N1C C11C C12C 92.58(12) . . . . ?
C1C N1C C11C C16C 90.45(13) . . . . ?
C2C N1C C11C C16C -81.25(12) . . . . ?
C16C C11C C12C C13C -0.02(15) . . . . ?
N1C C11C C12C C13C -173.66(9) . . . . ?
C16C C11C C12C C17C -179.28(11) . . . . ?
N1C C11C C12C C17C 7.08(15) . . . . ?
C11C C12C C13C C14C 0.59(17) . . . . ?
C17C C12C C13C C14C 179.86(12) . . . . ?
C12C C13C C14C C15C -1.24(18) . . . . ?
C12C C13C C14C C18C 178.79(12) . . . . ?
C13C C14C C15C C16C 1.35(17) . . . . ?
C18C C14C C15C C16C -178.68(12) . . . . ?
C14C C15C C16C C11C -0.80(16) . . . . ?
C14C C15C C16C C19C -179.50(11) . . . . ?
C12C C11C C16C C15C 0.12(15) . . . . ?
N1C C11C C16C C15C 173.84(9) . . . . ?
C12C C11C C16C C19C 178.80(10) . . . . ?
N1C C11C C16C C19C -7.48(14) . . . . ?
C1C N2C C21C C22C 94.34(13) . . . . ?
C3C N2C C21C C22C -87.28(12) . . . . ?
C1C N2C C21C C26C -93.55(13) . . . . ?
C3C N2C C21C C26C 84.82(12) . . . . ?
C26C C21C C22C C23C 1.65(14) . . . . ?
N2C C21C C22C C23C 173.55(9) . . . . ?
C26C C21C C22C C27C -174.86(10) . . . . ?
N2C C21C C22C C27C -2.96(15) . . . . ?
C21C C22C C23C C24C -1.46(16) . . . . ?
C27C C22C C23C C24C 175.16(10) . . . . ?
C22C C23C C24C C25C 0.78(16) . . . . ?
C22C C23C C24C C28C -177.91(11) . . . . ?
C23C C24C C25C C26C -0.29(16) . . . . ?
C28C C24C C25C C26C 178.42(11) . . . . ?
C24C C25C C26C C21C 0.49(16) . . . . ?
C24C C25C C26C C29C -179.23(10) . . . . ?
C22C C21C C26C C25C -1.18(15) . . . . ?
N2C C21C C26C C25C -173.22(9) . . . . ?
C22C C21C C26C C29C 178.53(9) . . . . ?
N2C C21C C26C C29C 6.49(14) . . . . ?
C16S C11S C12S C13S 0.4(2) . . . . ?
C11S C12S C13S C14S 0.5(2) . . . . ?
C12S C13S C14S C15S -1.0(2) . . . . ?
C13S C14S C15S C16S 0.77(19) . . . . ?
C14S C15S C16S C11S 0.0(2) . . . . ?
C12S C11S C16S C15S -0.6(2) . . . . ?
C23S C21S C22S C23S -0.1(3) 3_565 . . . ?
C21S C22S C23S C21S 0.1(3) . . . 3_565 ?
