# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

data_global
 

 
# 1. SUBMISSION DETAILS
#----------------------
 
_publ_contact_author_name
     'Skelton, B. W.'
_publ_contact_author_address
;
 Chemistry, 
School of Biomedical, Biomolecular and Chemical Science, 
M313, University of Western Australia, 
Perth, WA 6009,
 Australia
;
_publ_contact_author_email            brian.skelton@uwa.edu.au
_publ_contact_author_fax               (+61)_08_6488_1118
_publ_contact_author_phone             (+61)_08_6488_7107
 

 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
 
 
'Skelton, Brian W.' .
; 
Chemistry, 
School of Biomedical, Biomolecular and Chemical Science, 
M313, University of Western Australia, 
Perth, WA 6009,
 Australia
;


_publ_section_references
;

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.


Brandenburg, K. ,(1999).DIAMOND.Crystal Impact GbR,
 Bonn, Germany.

Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838. 
 

Oxford Diffraction (2006). CrysAlis CCD. Oxford Diffraction Ltd, 
Abingdon, England.

Oxford Diffraction (2006). CrysAlis RED. Oxford Diffraction Ltd, 
Abingdon, England.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
#------------------------------------------------------------------------------
# start Validation Reply Form

_vrf_PLAT606_modd218
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        !
        
RESPONSE:  Despite numerous attempts the solvent was not able to be modelled
    satisfactorily as disordered EtOAc/H2O with a final R1 ~.12. This 
electron density was effectively removed by use of the program Squeeze.

;

 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_modd218
_database_code_depnum_ccdc_archive  'CCDC 1024912'
 
_audit_creation_date                    2011-06-10T12:38:33-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_sum                   'C60 H78 Co3 N4 O12'
_chemical_formula_moiety                'C60 H78 Co3 N4 O12'
_chemical_formula_weight                1224.05
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P c c n'
_symmetry_space_group_name_Hall         '-p 2ab 2ac'
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
 
_cell_length_a                          27.6849(9)
_cell_length_b                          23.9258(5)
_cell_length_c                          10.9518(2)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            7254.3(3)
_cell_formula_units_Z                   4
_cell_measurement_temperature           100(2)
_cell_measurement_reflns_used           22723
_cell_measurement_theta_min             3.4758
_cell_measurement_theta_max             32.3748
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              slab
_exptl_crystal_colour                   dark_brown
_exptl_crystal_size_max                 0.32
_exptl_crystal_size_mid                 0.22
_exptl_crystal_size_min                 0.09
_exptl_crystal_density_diffrn           1.121
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    2572
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 0 0 0.0433
-1 0 0 0.0433
0 1 0 0.0926
0 -1 0 0.1446
-2 1 1 0.1357
0 1 1 0.1635
-1 1 -1 0.0399
1 -1 1 0.1385
-6 0 -2 0.0413
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.73
_exptl_absorpt_correction_type          analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min         0.846
_exptl_absorpt_correction_T_max         0.944
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             100(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_detector_area_resol_mean        10.4738
_diffrn_orient_matrix_ub_11             0.0000109796
_diffrn_orient_matrix_ub_12             -0.0044377833
_diffrn_orient_matrix_ub_13             0.0253543142
_diffrn_orient_matrix_ub_21             0.0309039361
_diffrn_orient_matrix_ub_22             -0.0257803139
_diffrn_orient_matrix_ub_23             -0.0033698978
_diffrn_orient_matrix_ub_31             0.0570311836
_diffrn_orient_matrix_ub_32             0.0139885441
_diffrn_orient_matrix_ub_33             0.0018275721
_diffrn_measurement_device_type   'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method              'ω scans'
_diffrn_reflns_av_R_equivalents         0.065
_diffrn_reflns_av_unetI/netI            0.0426
_diffrn_reflns_number                   82326
_diffrn_reflns_limit_h_min              -35
_diffrn_reflns_limit_h_max              35
_diffrn_reflns_limit_k_min              -31
_diffrn_reflns_limit_k_max              31
_diffrn_reflns_limit_l_min              -14
_diffrn_reflns_limit_l_max              14
_diffrn_reflns_theta_min                3.49
_diffrn_reflns_theta_max                27.5
_diffrn_reflns_theta_full               27.5
_diffrn_measured_fraction_theta_full
                                        0.998
_diffrn_measured_fraction_theta_max
                                        0.998
_reflns_number_total                    8320
_reflns_number_gt                       6422
_reflns_threshold_expression            I>2σ(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics           'Diamond (Brandenburg, K., (1999)'
_computing_publication_material        'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution          'SIR92 (Altomare et al., 1994)'
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
 
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Despite numerous attempts, the solvent was not able to be modelled
    satisfactorily as disordered EtOAc/H2O with final R1 ~.12. This 
electron density was effectively removed by use of the program Squeeze.
The phenyl ring of one oxime ligand and several atoms of the coordinated
 iso-butyrate ligand were modelled as being disordered over two sets of 
sites with occupancies set at 0.5 after trial refinement.
Due to the close approach between the electron density and O2, it is
assumed that there is a hydrogen atom on O2 although this was not located,
 possibly due to the disorder in that ligand.

;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
   'calc w=1/[σ²(Fo²)+(0.0650P)²+70.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                8320
_refine_ls_number_parameters            417
_refine_ls_number_restraints            2
_refine_ls_R_factor_all                 0.1014
_refine_ls_R_factor_gt                  0.0841
_refine_ls_wR_factor_ref                0.2451
_refine_ls_wR_factor_gt                 0.2389
_refine_ls_goodness_of_fit_ref          1.095
_refine_ls_restrained_S_all             1.095
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.639
_refine_diff_density_min                -0.738
_refine_diff_density_rms                0.129
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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 0.006 '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_
    _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_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Co1 Co 0.59766(3) 0.55689(3) 0.46205(7) 0.0226(2) Uani 1 1 d . . .
Co2 Co 0.5 0.5 0.5 0.0201(2) Uani 1 2 d S . .
C1 C 0.5563(2) 0.6368(2) 0.6410(5) 0.0232(11) Uani 1 1 d . . .
C111 C 0.5188(2) 0.6661(2) 0.7153(6) 0.0259(12) Uani 1 1 d . . .
C112 C 0.5124(2) 0.6529(3) 0.8371(6) 0.0338(14) Uani 1 1 d . . .
H112 H 0.5318 0.6247 0.8734 0.041 Uiso 1 1 calc R . .
C113 C 0.4780(3) 0.6804(3) 0.9069(7) 0.0443(17) Uani 1 1 d . . .
H113 H 0.4741 0.6716 0.9909 0.053 Uiso 1 1 calc R . .
C114 C 0.4497(2) 0.7207(3) 0.8527(8) 0.0447(18) Uani 1 1 d . . .
H114 H 0.4261 0.7397 0.9002 0.054 Uiso 1 1 calc R . .
C115 C 0.4549(2) 0.7340(3) 0.7296(7) 0.0394(17) Uani 1 1 d . . .
H115 H 0.435 0.7617 0.6928 0.047 Uiso 1 1 calc R . .
C116 C 0.4897(2) 0.7061(2) 0.6617(7) 0.0325(14) Uani 1 1 d . . .
H116 H 0.4936 0.7146 0.5776 0.039 Uiso 1 1 calc R . .
C121 C 0.6065(2) 0.6612(2) 0.6213(6) 0.0265(12) Uani 1 1 d D . .
C122 C 0.6327(2) 0.6687(3) 0.7444(6) 0.0305(13) Uani 1 1 d . . .
H12A H 0.6127 0.6925 0.7986 0.037 Uiso 1 1 calc R . .
H12B H 0.6365 0.6318 0.7841 0.037 Uiso 1 1 calc R . .
C123 C 0.6823(2) 0.6955(3) 0.7283(7) 0.0377(15) Uani 1 1 d . . .
H12C H 0.698 0.6999 0.8089 0.045 Uiso 1 1 calc R . .
H12D H 0.7029 0.6711 0.6772 0.045 Uiso 1 1 calc R . .
C124 C 0.6771(2) 0.7519(3) 0.6683(7) 0.0409(16) Uani 1 1 d . . .
H12E H 0.7093 0.7693 0.659 0.049 Uiso 1 1 calc R . .
H12F H 0.6572 0.7766 0.7206 0.049 Uiso 1 1 calc R . .
C125 C 0.6531(2) 0.7459(3) 0.5422(7) 0.0363(15) Uani 1 1 d . . .
H12G H 0.6741 0.7233 0.4881 0.044 Uiso 1 1 calc R . .
H12H H 0.6491 0.7833 0.5047 0.044 Uiso 1 1 calc R . .
C126 C 0.6034(2) 0.7174(2) 0.5555(6) 0.0305(13) Uani 1 1 d . . .
H12I H 0.5815 0.7424 0.6015 0.037 Uiso 1 1 calc R . .
H12J H 0.5893 0.7116 0.4734 0.037 Uiso 1 1 calc R . .
N1 N 0.54762(17) 0.58957(18) 0.5860(4) 0.0230(9) Uani 1 1 d . . .
O1 O 0.50340(14) 0.56664(15) 0.5974(4) 0.0237(8) Uani 1 1 d . . .
O121 O 0.63263(15) 0.62096(17) 0.5493(4) 0.0303(9) Uani 1 1 d D . .
H121 H 0.6545(18) 0.6331(16) 0.508(5) 0.04(2) Uiso 1 1 d D . .
O221 O 0.53547(14) 0.53607(15) 0.3743(4) 0.0226(8) Uani 1 1 d . . .
C2 C 0.4537(2) 0.5563(2) 0.3178(5) 0.0228(11) Uani 1 1 d . . .
N2 N 0.44602(16) 0.52852(18) 0.4168(4) 0.0210(9) Uani 1 1 d . A .
O2 O 0.39992(14) 0.51663(16) 0.4521(4) 0.0247(8) Uani 1 1 d . . .
C211 C 0.4127(3) 0.5708(4) 0.2320(9) 0.025(4) Uani 0.5 1 d PG A 1
C212 C 0.3903(4) 0.5279(4) 0.1679(11) 0.041(4) Uani 0.5 1 d PG A 1
H212 H 0.399 0.4902 0.1831 0.049 Uiso 0.5 1 calc PR A 1
C213 C 0.3551(4) 0.5403(5) 0.0815(9) 0.042(4) Uani 0.5 1 d PG A 1
H213 H 0.3398 0.511 0.0376 0.051 Uiso 0.5 1 calc PR A 1
C214 C 0.3424(3) 0.5956(5) 0.0592(8) 0.039(4) Uani 0.5 1 d PG A 1
H214 H 0.3183 0.604 0.0002 0.046 Uiso 0.5 1 calc PR A 1
C215 C 0.3648(3) 0.6385(4) 0.1234(10) 0.042(4) Uani 0.5 1 d PG A 1
H215 H 0.3561 0.6762 0.1082 0.05 Uiso 0.5 1 calc PR A 1
C216 C 0.4000(3) 0.6261(4) 0.2098(9) 0.032(3) Uani 0.5 1 d PG A 1
H216 H 0.4153 0.6554 0.2536 0.038 Uiso 0.5 1 calc PR A 1
C221 C 0.50709(19) 0.5662(2) 0.2893(5) 0.0223(11) Uani 1 1 d . A .
C222 C 0.5167(2) 0.6295(2) 0.2988(5) 0.0249(11) Uani 1 1 d . . .
H22A H 0.512 0.6414 0.3846 0.03 Uiso 1 1 calc R A .
H22B H 0.4927 0.6496 0.2482 0.03 Uiso 1 1 calc R . .
C223 C 0.5680(2) 0.6466(3) 0.2572(6) 0.0282(12) Uani 1 1 d . A .
H22C H 0.5709 0.6878 0.2574 0.034 Uiso 1 1 calc R . .
H22D H 0.5922 0.6314 0.315 0.034 Uiso 1 1 calc R . .
C224 C 0.5780(2) 0.6245(3) 0.1305(6) 0.0330(13) Uani 1 1 d . . .
H22E H 0.6119 0.6331 0.1084 0.04 Uiso 1 1 calc R A .
H22F H 0.5568 0.6439 0.0715 0.04 Uiso 1 1 calc R . .
C225 C 0.5697(2) 0.5610(3) 0.1205(6) 0.0329(13) Uani 1 1 d . A .
H22G H 0.5754 0.5488 0.0353 0.039 Uiso 1 1 calc R . .
H22H H 0.593 0.5412 0.1737 0.039 Uiso 1 1 calc R . .
C226 C 0.5179(2) 0.5461(2) 0.1587(5) 0.0246(11) Uani 1 1 d . . .
H22I H 0.5135 0.5051 0.1541 0.029 Uiso 1 1 calc R A .
H22J H 0.4948 0.5637 0.1013 0.029 Uiso 1 1 calc R . .
C231 C 0.4134(4) 0.5809(4) 0.2466(9) 0.029(5) Uani 0.5 1 d PG A 2
C232 C 0.3955(4) 0.5519(4) 0.1463(11) 0.045(4) Uani 0.5 1 d PG A 2
H232 H 0.4087 0.5165 0.1253 0.054 Uiso 0.5 1 calc PR A 2
C233 C 0.3584(4) 0.5746(5) 0.0767(9) 0.045(4) Uani 0.5 1 d PG A 2
H233 H 0.3463 0.5548 0.0082 0.054 Uiso 0.5 1 calc PR A 2
C234 C 0.3392(3) 0.6264(5) 0.1074(9) 0.039(3) Uani 0.5 1 d PG A 2
H234 H 0.3138 0.6419 0.0598 0.047 Uiso 0.5 1 calc PR A 2
C235 C 0.3570(3) 0.6554(3) 0.2076(10) 0.037(3) Uani 0.5 1 d PG A 2
H235 H 0.3438 0.6908 0.2286 0.044 Uiso 0.5 1 calc PR A 2
C236 C 0.3941(3) 0.6327(4) 0.2772(9) 0.030(3) Uani 0.5 1 d PG A 2
H236 H 0.4063 0.6525 0.3458 0.036 Uiso 0.5 1 calc PR A 2
O11 O 0.65478(15) 0.54585(18) 0.3508(4) 0.0320(10) Uani 1 1 d . B .
O12 O 0.69199(19) 0.6274(2) 0.3745(6) 0.0565(15) Uani 1 1 d . B .
C11 C 0.6869(2) 0.5821(3) 0.3254(7) 0.0411(17) Uani 1 1 d . . .
C12 C 0.7209(8) 0.5556(7) 0.221(2) 0.036(5) Uani 0.5 1 d P B 1
H12 H 0.7082 0.5179 0.1976 0.043 Uiso 0.5 1 calc PR B 1
C13 C 0.772(4) 0.550(3) 0.266(10) 0.036(7) Uani 0.5 1 d P B 1
H13A H 0.7942 0.5551 0.1986 0.054 Uiso 0.5 1 calc PR B 1
H13B H 0.776 0.5121 0.3006 0.054 Uiso 0.5 1 calc PR B 1
H13C H 0.7777 0.5776 0.3298 0.054 Uiso 0.5 1 calc PR B 1
C14 C 0.7160(5) 0.5961(6) 0.1088(13) 0.040(3) Uani 0.5 1 d P B 1
H14A H 0.7312 0.5791 0.037 0.06 Uiso 0.5 1 calc PR B 1
H14B H 0.732 0.6316 0.1275 0.06 Uiso 0.5 1 calc PR B 1
H14C H 0.6817 0.6028 0.092 0.06 Uiso 0.5 1 calc PR B 1
C15 C 0.7232(7) 0.5784(7) 0.2227(18) 0.030(4) Uani 0.5 1 d P B 2
H15 H 0.7279 0.6169 0.1893 0.037 Uiso 0.5 1 calc PR B 2
C16 C 0.771(4) 0.560(3) 0.276(10) 0.036(7) Uani 0.5 1 d P B 2
H16A H 0.7916 0.5449 0.2114 0.054 Uiso 0.5 1 calc PR B 2
H16B H 0.765 0.5302 0.3371 0.054 Uiso 0.5 1 calc PR B 2
H16C H 0.7868 0.5914 0.3158 0.054 Uiso 0.5 1 calc PR B 2
C17 C 0.7032(5) 0.5425(8) 0.1215(15) 0.050(4) Uani 0.5 1 d P B 2
H17A H 0.668 0.5465 0.1185 0.075 Uiso 0.5 1 calc PR B 2
H17B H 0.7115 0.5033 0.1367 0.075 Uiso 0.5 1 calc PR B 2
H17C H 0.7171 0.5543 0.0433 0.075 Uiso 0.5 1 calc PR B 2
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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 O2 1.996(4) 5_666 ?
Co1 O11 2.013(4) . ?
Co1 O221 2.034(4) . ?
Co1 O121 2.049(4) . ?
Co1 N1 2.091(5) . ?
Co2 N2 1.878(4) 5_666 ?
Co2 N2 1.878(4) . ?
Co2 O221 1.899(4) 5_666 ?
Co2 O221 1.899(4) . ?
Co2 O1 1.921(4) 5_666 ?
Co2 O1 1.921(4) . ?
C1 N1 1.302(7) . ?
C1 C111 1.494(8) . ?
C1 C121 1.524(8) . ?
C111 C116 1.380(8) . ?
C111 C112 1.382(9) . ?
C112 C113 1.387(9) . ?
C112 H112 0.95 . ?
C113 C114 1.377(11) . ?
C113 H113 0.95 . ?
C114 C115 1.393(11) . ?
C114 H114 0.95 . ?
C115 C116 1.390(9) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.439(7) . ?
C121 C126 1.529(8) . ?
C121 C122 1.541(8) . ?
C122 C123 1.525(9) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.508(10) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.539(10) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.543(8) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
N1 O1 1.348(6) . ?
O121 H121 0.813(19) . ?
O221 C221 1.415(6) . ?
C2 N2 1.290(7) . ?
C2 C231 1.484(9) . ?
C2 C211 1.513(8) . ?
C2 C221 1.529(7) . ?
N2 O2 1.364(6) . ?
O2 Co1 1.996(4) 5_666 ?
C211 C212 1.39 . ?
C211 C216 1.39 . ?
C212 C213 1.39 . ?
C212 H212 0.95 . ?
C213 C214 1.39 . ?
C213 H213 0.95 . ?
C214 C215 1.39 . ?
C214 H214 0.95 . ?
C215 C216 1.39 . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C226 1.538(8) . ?
C221 C222 1.543(8) . ?
C222 C223 1.548(8) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.510(9) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.540(9) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.537(8) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?
C231 C232 1.39 . ?
C231 C236 1.39 . ?
C232 C233 1.39 . ?
C232 H232 0.95 . ?
C233 C234 1.39 . ?
C233 H233 0.95 . ?
C234 C235 1.39 . ?
C234 H234 0.95 . ?
C235 C236 1.39 . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
O11 C11 1.272(8) . ?
O12 C11 1.219(9) . ?
C11 C15 1.51(2) . ?
C11 C12 1.61(2) . ?
C12 C13 1.50(11) . ?
C12 C14 1.57(3) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C17 1.51(3) . ?
C15 C16 1.51(11) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
 
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
O2 Co1 O11 98.21(17) 5_666 . ?
O2 Co1 O221 92.02(16) 5_666 . ?
O11 Co1 O221 110.30(17) . . ?
O2 Co1 O121 115.07(17) 5_666 . ?
O11 Co1 O121 90.52(18) . . ?
O221 Co1 O121 143.47(16) . . ?
O2 Co1 N1 92.64(17) 5_666 . ?
O11 Co1 N1 164.15(18) . . ?
O221 Co1 N1 80.66(17) . . ?
O121 Co1 N1 74.37(17) . . ?
N2 Co2 N2 180.00(16) 5_666 . ?
N2 Co2 O221 83.96(18) 5_666 5_666 ?
N2 Co2 O221 96.04(18) . 5_666 ?
N2 Co2 O221 96.04(18) 5_666 . ?
N2 Co2 O221 83.96(18) . . ?
O221 Co2 O221 180.00(19) 5_666 . ?
N2 Co2 O1 90.39(18) 5_666 5_666 ?
N2 Co2 O1 89.61(18) . 5_666 ?
O221 Co2 O1 90.02(16) 5_666 5_666 ?
O221 Co2 O1 89.98(16) . 5_666 ?
N2 Co2 O1 89.61(18) 5_666 . ?
N2 Co2 O1 90.39(18) . . ?
O221 Co2 O1 89.98(16) 5_666 . ?
O221 Co2 O1 90.02(16) . . ?
O1 Co2 O1 180.0(2) 5_666 . ?
N1 C1 C111 122.1(5) . . ?
N1 C1 C121 115.7(5) . . ?
C111 C1 C121 122.1(5) . . ?
C116 C111 C112 119.6(6) . . ?
C116 C111 C1 119.9(6) . . ?
C112 C111 C1 120.4(5) . . ?
C111 C112 C113 120.7(6) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C114 C113 C112 119.1(7) . . ?
C114 C113 H113 120.5 . . ?
C112 C113 H113 120.5 . . ?
C113 C114 C115 121.2(6) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C116 C115 C114 118.6(6) . . ?
C116 C115 H115 120.7 . . ?
C114 C115 H115 120.7 . . ?
C111 C116 C115 120.7(7) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
O121 C121 C1 106.3(4) . . ?
O121 C121 C126 111.0(5) . . ?
C1 C121 C126 110.6(5) . . ?
O121 C121 C122 108.8(5) . . ?
C1 C121 C122 110.5(5) . . ?
C126 C121 C122 109.6(5) . . ?
C123 C122 C121 111.8(5) . . ?
C123 C122 H12A 109.3 . . ?
C121 C122 H12A 109.3 . . ?
C123 C122 H12B 109.3 . . ?
C121 C122 H12B 109.3 . . ?
H12A C122 H12B 107.9 . . ?
C124 C123 C122 109.9(5) . . ?
C124 C123 H12C 109.7 . . ?
C122 C123 H12C 109.7 . . ?
C124 C123 H12D 109.7 . . ?
C122 C123 H12D 109.7 . . ?
H12C C123 H12D 108.2 . . ?
C123 C124 C125 110.4(6) . . ?
C123 C124 H12E 109.6 . . ?
C125 C124 H12E 109.6 . . ?
C123 C124 H12F 109.6 . . ?
C125 C124 H12F 109.6 . . ?
H12E C124 H12F 108.1 . . ?
C124 C125 C126 109.9(6) . . ?
C124 C125 H12G 109.7 . . ?
C126 C125 H12G 109.7 . . ?
C124 C125 H12H 109.7 . . ?
C126 C125 H12H 109.7 . . ?
H12G C125 H12H 108.2 . . ?
C121 C126 C125 112.6(5) . . ?
C121 C126 H12I 109.1 . . ?
C125 C126 H12I 109.1 . . ?
C121 C126 H12J 109.1 . . ?
C125 C126 H12J 109.1 . . ?
H12I C126 H12J 107.8 . . ?
C1 N1 O1 118.5(5) . . ?
C1 N1 Co1 120.2(4) . . ?
O1 N1 Co1 120.7(3) . . ?
N1 O1 Co2 109.3(3) . . ?
C121 O121 Co1 121.2(3) . . ?
C121 O121 H121 116(3) . . ?
Co1 O121 H121 111(4) . . ?
C221 O221 Co2 114.9(3) . . ?
C221 O221 Co1 131.0(3) . . ?
Co2 O221 Co1 101.91(18) . . ?
N2 C2 C231 121.5(6) . . ?
N2 C2 C211 121.1(6) . . ?
N2 C2 C221 114.3(5) . . ?
C231 C2 C221 124.0(6) . . ?
C211 C2 C221 124.2(6) . . ?
C2 N2 O2 120.0(4) . . ?
C2 N2 Co2 117.6(4) . . ?
O2 N2 Co2 122.1(3) . . ?
N2 O2 Co1 106.6(3) . 5_666 ?
C212 C211 C216 120 . . ?
C212 C211 C2 118.6(7) . . ?
C216 C211 C2 121.2(7) . . ?
C211 C212 C213 120 . . ?
C211 C212 H212 120 . . ?
C213 C212 H212 120 . . ?
C214 C213 C212 120 . . ?
C214 C213 H213 120 . . ?
C212 C213 H213 120 . . ?
C213 C214 C215 120 . . ?
C213 C214 H214 120 . . ?
C215 C214 H214 120 . . ?
C214 C215 C216 120 . . ?
C214 C215 H215 120 . . ?
C216 C215 H215 120 . . ?
C215 C216 C211 120 . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
O221 C221 C2 108.9(4) . . ?
O221 C221 C226 110.2(4) . . ?
C2 C221 C226 109.2(5) . . ?
O221 C221 C222 111.1(4) . . ?
C2 C221 C222 107.7(4) . . ?
C226 C221 C222 109.7(4) . . ?
C221 C222 C223 113.4(5) . . ?
C221 C222 H22A 108.9 . . ?
C223 C222 H22A 108.9 . . ?
C221 C222 H22B 108.9 . . ?
C223 C222 H22B 108.9 . . ?
H22A C222 H22B 107.7 . . ?
C224 C223 C222 110.3(5) . . ?
C224 C223 H22C 109.6 . . ?
C222 C223 H22C 109.6 . . ?
C224 C223 H22D 109.6 . . ?
C222 C223 H22D 109.6 . . ?
H22C C223 H22D 108.1 . . ?
C223 C224 C225 112.5(5) . . ?
C223 C224 H22E 109.1 . . ?
C225 C224 H22E 109.1 . . ?
C223 C224 H22F 109.1 . . ?
C225 C224 H22F 109.1 . . ?
H22E C224 H22F 107.8 . . ?
C226 C225 C224 110.4(5) . . ?
C226 C225 H22G 109.6 . . ?
C224 C225 H22G 109.6 . . ?
C226 C225 H22H 109.6 . . ?
C224 C225 H22H 109.6 . . ?
H22G C225 H22H 108.1 . . ?
C225 C226 C221 111.2(5) . . ?
C225 C226 H22I 109.4 . . ?
C221 C226 H22I 109.4 . . ?
C225 C226 H22J 109.4 . . ?
C221 C226 H22J 109.4 . . ?
H22I C226 H22J 108 . . ?
C232 C231 C236 120 . . ?
C232 C231 C2 119.0(7) . . ?
C236 C231 C2 121.0(7) . . ?
C233 C232 C231 120 . . ?
C233 C232 H232 120 . . ?
C231 C232 H232 120 . . ?
C232 C233 C234 120 . . ?
C232 C233 H233 120 . . ?
C234 C233 H233 120 . . ?
C235 C234 C233 120 . . ?
C235 C234 H234 120 . . ?
C233 C234 H234 120 . . ?
C236 C235 C234 120 . . ?
C236 C235 H235 120 . . ?
C234 C235 H235 120 . . ?
C235 C236 C231 120 . . ?
C235 C236 H236 120 . . ?
C231 C236 H236 120 . . ?
C11 O11 Co1 126.3(4) . . ?
O12 C11 O11 126.2(7) . . ?
O12 C11 C15 107.6(9) . . ?
O11 C11 C15 126.0(10) . . ?
O12 C11 C12 126.5(8) . . ?
O11 C11 C12 107.3(8) . . ?
C13 C12 C14 114(4) . . ?
C13 C12 C11 110(4) . . ?
C14 C12 C11 105.2(12) . . ?
C13 C12 H12 109.1 . . ?
C14 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C17 C15 C16 116(3) . . ?
C17 C15 C11 109.6(14) . . ?
C16 C15 C11 108(4) . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C11 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
 
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_site_symmetry_A
O121 H121 O12 0.813(19) 1.79(2) 2.528(7) 149(5) .
 
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.250  0.250 -0.020       869       158 ' '
   2  0.750  0.750 -0.017       869       157 ' '
_platon_squeeze_details
;
;
#===END
