data_New_Global_Publ_Block
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- compound_4.cif'

# Added by publCIF - use a unique identifier for each data block

#==============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name        
'Garry S. Hanan' # Name of author for correspondence
_publ_contact_author_address     
;
D\'epartement de Chimie
Universit\'e de Montr\'eal
CP 6128, Succ. Centre-ville,
Montr\'eal, Qu\'ebec
Canada H3C 3J7
;

_publ_contact_author_email       garry.hanan@umontreal.ca
_publ_contact_author_fax         '+1 514 343 3468'
_publ_contact_author_phone       '+1 514 343 7056'

_publ_contact_letter             
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
_publ_requested_category         ?

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title              
;
Title (type here to add)
;
_publ_section_title_footnote     # remove if not required
.

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
S.Derossi
;
D\'epartement de Chimie
Universit\'e de Montr\'eal
CP 6128, Succ. Centre-ville,
Montr\'eal, Qu\'ebec
Canada H3C 3J7
;
. .
M.Cibian
;
D\'epartement de Chimie
Universit\'e de Montr\'eal
CP 6128, Succ. Centre-ville,
Montr\'eal, Qu\'ebec
Canada H3C 3J7
;
. .
G.S.Hanan
;
D\'epartement de Chimie
Universit\'e de Montr\'eal
CP 6128, Succ. Centre-ville,
Montr\'eal, Qu\'ebec
Canada H3C 3J7
;
. .

#==============================================================================

# TEXT

_publ_section_synopsis           .
_publ_section_abstract           
;
(type here to add abstract)
;
_publ_section_comment            
;
(type here to add)
;
_publ_section_acknowledgements   # remove if not required
;
?
;
_publ_section_references         
;
(type here to add)
;
_publ_section_figure_captions    
;

;
_publ_section_exptl_prep         
;

;
_publ_section_exptl_refinement   
;

;

# Attachment '- compound3.cif'

#==============================================================================

data_sofia31
_database_code_depnum_ccdc_archive 'CCDC 796317'
#TrackingRef '- compound3.cif'

_audit_update_record             
;
2010-10-08 # Formatted by publCIF
;

_vrf_PLAT029_sofia31             
;
RESPONSE
data collection is complete; fraction is reduced by the fact that
the value of theta(max) is 31.35
;

_vrf_PLAT094_sofia31             
;
RESPONSE
the residual density over 0.41 is located around the Co atom
;

_vrf_PLAT232_sofia31             
;
RESPONSE
bond involving the heaviest atom in the structure
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 Co N4 O2'
_chemical_formula_sum            'C34 H38 Co N4 O2'
_chemical_formula_weight         593.61
_chemical_compound_source        'Synthesized by the authors. See text'

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8879(12)
_cell_length_b                   8.3485(11)
_cell_length_c                   20.363(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.057(2)
_cell_angle_gamma                90
_cell_volume                     1508.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    9720
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker smart diffractometer equiped with an APEX II CCD Detector,
a graphite monochromator. The crystal-to-detector distance was
5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over four different parts of the reciprocal space
(132 frames total).

;

_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            36660
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         31.35
_reflns_number_total             4749
_reflns_number_gt                3543
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4749
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 0.0000 0.0000 0.02406(9) Uani 1 2 d S . .
O1 O -0.12830(10) -0.07354(13) 0.06087(4) 0.0292(2) Uani 1 1 d . . .
N1 N -0.06844(13) -0.05109(16) 0.12476(5) 0.0288(2) Uani 1 1 d . . .
N2 N 0.12419(12) 0.05842(14) 0.07410(5) 0.0260(2) Uani 1 1 d . . .
C1 C 0.06505(15) 0.01825(15) 0.12942(7) 0.0266(3) Uani 1 1 d . . .
H1 H 0.1159 0.0381 0.1708 0.032 Uiso 1 1 calc R . .
C11 C -0.16315(14) -0.09723(16) 0.17600(6) 0.0257(3) Uani 1 1 d . . .
C12 C -0.21087(17) 0.01775(17) 0.22050(7) 0.0310(3) Uani 1 1 d . . .
C13 C -0.3076(2) -0.0332(2) 0.26810(8) 0.0407(4) Uani 1 1 d . . .
H13 H -0.3395 0.0413 0.2998 0.049 Uiso 1 1 calc R . .
C14 C -0.35781(17) -0.1894(2) 0.27016(7) 0.0415(4) Uani 1 1 d . . .
H14 H -0.4258 -0.2209 0.3022 0.050 Uiso 1 1 calc R . .
C15 C -0.30929(17) -0.29952(19) 0.22574(8) 0.0386(3) Uani 1 1 d . . .
H15 H -0.3440 -0.4070 0.2276 0.046 Uiso 1 1 calc R . .
C16 C -0.21016(15) -0.25641(17) 0.17792(7) 0.0316(3) Uani 1 1 d . . .
C17 C -0.1673(2) 0.19138(19) 0.21668(9) 0.0451(4) Uani 1 1 d . . .
H17A H -0.2414 0.2569 0.2384 0.068 Uiso 1 1 calc R . .
H17B H -0.1644 0.2235 0.1705 0.068 Uiso 1 1 calc R . .
H17C H -0.0676 0.2069 0.2387 0.068 Uiso 1 1 calc R . .
C18 C -0.1576(2) -0.3779(2) 0.12991(10) 0.0550(5) Uani 1 1 d . . .
H18A H -0.1697 -0.4857 0.1479 0.083 Uiso 1 1 calc R . .
H18B H -0.0511 -0.3591 0.1222 0.083 Uiso 1 1 calc R . .
H18C H -0.2176 -0.3682 0.0883 0.083 Uiso 1 1 calc R . .
C21 C 0.26987(13) 0.13130(15) 0.07466(6) 0.0234(2) Uani 1 1 d . . .
C22 C 0.27891(16) 0.29604(16) 0.06365(6) 0.0293(3) Uani 1 1 d . . .
C23 C 0.42079(18) 0.36542(19) 0.06056(7) 0.0374(3) Uani 1 1 d . . .
H23 H 0.4292 0.4775 0.0537 0.045 Uiso 1 1 calc R . .
C24 C 0.54897(17) 0.2731(2) 0.06742(8) 0.0421(4) Uani 1 1 d . . .
H24 H 0.6451 0.3217 0.0648 0.050 Uiso 1 1 calc R . .
C25 C 0.53885(15) 0.1112(2) 0.07806(7) 0.0377(3) Uani 1 1 d . . .
H25 H 0.6283 0.0490 0.0825 0.045 Uiso 1 1 calc R . .
C26 C 0.39908(15) 0.03636(17) 0.08251(7) 0.0287(3) Uani 1 1 d . . .
C27 C 0.1389(2) 0.3959(2) 0.05731(9) 0.0465(4) Uani 1 1 d . . .
H27A H 0.1655 0.5063 0.0464 0.070 Uiso 1 1 calc R . .
H27B H 0.0887 0.3945 0.0990 0.070 Uiso 1 1 calc R . .
H27C H 0.0708 0.3521 0.0223 0.070 Uiso 1 1 calc R . .
C28 C 0.3893(2) -0.14048(19) 0.09436(9) 0.0441(4) Uani 1 1 d . . .
H28A H 0.4869 -0.1902 0.0872 0.066 Uiso 1 1 calc R . .
H28B H 0.3121 -0.1870 0.0639 0.066 Uiso 1 1 calc R . .
H28C H 0.3624 -0.1598 0.1397 0.066 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01927(13) 0.03582(15) 0.01729(13) 0.00007(9) 0.00294(8) -0.00132(9)
O1 0.0237(4) 0.0456(6) 0.0184(4) -0.0013(4) 0.0015(3) -0.0050(4)
N1 0.0264(6) 0.0429(6) 0.0171(5) -0.0005(5) 0.0027(4) -0.0058(5)
N2 0.0204(5) 0.0355(6) 0.0221(5) 0.0006(4) 0.0019(4) -0.0022(5)
C1 0.0234(6) 0.0358(7) 0.0207(6) 0.0004(5) 0.0016(5) -0.0017(5)
C11 0.0214(6) 0.0366(7) 0.0196(6) 0.0034(5) 0.0036(4) 0.0011(5)
C12 0.0312(7) 0.0405(8) 0.0214(6) -0.0010(5) 0.0020(5) 0.0020(5)
C13 0.0400(8) 0.0589(10) 0.0238(7) -0.0022(6) 0.0083(6) 0.0038(7)
C14 0.0344(8) 0.0652(11) 0.0259(7) 0.0123(7) 0.0092(6) -0.0013(7)
C15 0.0357(8) 0.0428(8) 0.0374(8) 0.0132(6) 0.0024(6) -0.0056(6)
C16 0.0291(7) 0.0342(7) 0.0318(7) 0.0041(6) 0.0027(5) 0.0020(6)
C17 0.0542(10) 0.0378(8) 0.0438(9) -0.0078(7) 0.0058(8) -0.0003(7)
C18 0.0694(12) 0.0345(8) 0.0634(12) -0.0074(8) 0.0248(10) 0.0005(8)
C21 0.0206(6) 0.0318(6) 0.0178(5) -0.0009(4) 0.0022(4) -0.0011(5)
C22 0.0323(7) 0.0327(7) 0.0231(6) 0.0004(5) 0.0029(5) 0.0012(5)
C23 0.0459(9) 0.0378(8) 0.0291(7) -0.0006(6) 0.0083(6) -0.0117(7)
C24 0.0303(7) 0.0635(11) 0.0330(8) -0.0043(7) 0.0067(6) -0.0174(7)
C25 0.0220(6) 0.0614(10) 0.0297(7) -0.0031(6) 0.0016(5) 0.0046(6)
C26 0.0262(6) 0.0385(7) 0.0214(6) -0.0011(5) 0.0006(5) 0.0049(5)
C27 0.0499(10) 0.0379(8) 0.0519(10) 0.0016(7) 0.0043(8) 0.0139(7)
C28 0.0510(10) 0.0381(8) 0.0431(9) 0.0039(7) 0.0027(7) 0.0131(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 3 1.8341(9) y
Co1 O1 . . 1.8341(9) y
Co1 N2 . 3 1.8856(11) y
Co1 N2 . . 1.8856(11) y
O1 N1 . . 1.3917(14) y
N1 C1 . . 1.3190(17) y
N1 C11 . . 1.4282(16) y
N2 C1 . . 1.3118(17) y
N2 C21 . . 1.4301(16) y
C1 H1 . . 0.95 ?
C11 C16 . . 1.3943(19) y
C11 C12 . . 1.4011(18) y
C12 C13 . . 1.396(2) y
C12 C17 . . 1.503(2) y
C13 C14 . . 1.380(2) y
C13 H13 . . 0.95 ?
C14 C15 . . 1.375(2) y
C14 H14 . . 0.95 ?
C15 C16 . . 1.395(2) y
C15 H15 . . 0.95 ?
C16 C18 . . 1.500(2) y
C17 H17a . . 0.98 ?
C17 H17b . . 0.98 ?
C17 H17c . . 0.98 ?
C18 H18a . . 0.98 ?
C18 H18b . . 0.98 ?
C18 H18c . . 0.98 ?
C21 C22 . . 1.3965(19) y
C21 C26 . . 1.3975(18) y
C22 C23 . . 1.392(2) y
C22 C27 . . 1.498(2) y
C23 C24 . . 1.376(2) y
C23 H23 . . 0.95 ?
C24 C25 . . 1.372(2) y
C24 H24 . . 0.95 ?
C25 C26 . . 1.398(2) y
C25 H25 . . 0.95 ?
C26 C28 . . 1.499(2) y
C27 H27a . . 0.98 ?
C27 H27b . . 0.98 ?
C27 H27c . . 0.98 ?
C28 H28a . . 0.98 ?
C28 H28b . . 0.98 ?
C28 H28c . . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 CO1 O1 3 . . 180.00(8) y
O1 CO1 N2 3 . 3 84.51(4) y
O1 CO1 N2 . . 3 95.49(4) y
O1 CO1 N2 3 . . 95.49(4) y
O1 CO1 N2 . . . 84.51(4) y
N2 CO1 N2 3 . . 180.00(4) y
N1 O1 CO1 . . . 111.48(7) y
C1 N1 O1 . . . 115.09(10) y
C1 N1 C11 . . . 128.96(11) y
O1 N1 C11 . . . 115.84(10) y
C1 N2 C21 . . . 120.40(11) y
C1 N2 CO1 . . . 112.13(9) y
C21 N2 CO1 . . . 127.41(8) y
N2 C1 N1 . . . 116.77(12) y
N2 C1 H1 . . . 121.6 ?
N1 C1 H1 . . . 121.6 ?
C16 C11 C12 . . . 122.23(12) y
C16 C11 N1 . . . 117.82(12) y
C12 C11 N1 . . . 119.88(12) y
C13 C12 C11 . . . 117.34(13) y
C13 C12 C17 . . . 119.96(14) y
C11 C12 C17 . . . 122.64(13) y
C14 C13 C12 . . . 121.41(14) y
C14 C13 H13 . . . 119.3 ?
C12 C13 H13 . . . 119.3 ?
C15 C14 C13 . . . 119.91(13) y
C15 C14 H14 . . . 120 ?
C13 C14 H14 . . . 120 ?
C14 C15 C16 . . . 121.24(14) y
C14 C15 H15 . . . 119.4 ?
C16 C15 H15 . . . 119.4 ?
C11 C16 C15 . . . 117.84(13) y
C11 C16 C18 . . . 121.44(13) y
C15 C16 C18 . . . 120.72(14) y
C12 C17 H17A . . . 109.5 ?
C12 C17 H17B . . . 109.5 ?
H17A C17 H17B . . . 109.5 ?
C12 C17 H17C . . . 109.5 ?
H17A C17 H17C . . . 109.5 ?
H17B C17 H17C . . . 109.5 ?
C16 C18 H18A . . . 109.5 ?
C16 C18 H18B . . . 109.5 ?
H18A C18 H18B . . . 109.5 ?
C16 C18 H18C . . . 109.5 ?
H18A C18 H18C . . . 109.5 ?
H18B C18 H18C . . . 109.5 ?
C22 C21 C26 . . . 121.53(12) y
C22 C21 N2 . . . 118.53(11) y
C26 C21 N2 . . . 119.85(12) y
C23 C22 C21 . . . 118.49(13) y
C23 C22 C27 . . . 121.01(14) y
C21 C22 C27 . . . 120.48(13) y
C24 C23 C22 . . . 120.61(14) y
C24 C23 H23 . . . 119.7 ?
C22 C23 H23 . . . 119.7 ?
C25 C24 C23 . . . 120.44(14) y
C25 C24 H24 . . . 119.8 ?
C23 C24 H24 . . . 119.8 ?
C24 C25 C26 . . . 121.09(14) y
C24 C25 H25 . . . 119.5 ?
C26 C25 H25 . . . 119.5 ?
C21 C26 C25 . . . 117.83(13) y
C21 C26 C28 . . . 121.50(13) y
C25 C26 C28 . . . 120.67(13) y
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 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 CO1 O1 N1 3 . . . 179.01(9) y
N2 CO1 O1 N1 . . . . -0.99(9) y
CO1 O1 N1 C1 . . . . 0.56(15) y
CO1 O1 N1 C11 . . . . 176.99(9) y
O1 CO1 N2 C1 3 . . . -178.71(10) y
O1 CO1 N2 C1 . . . . 1.29(10) y
O1 CO1 N2 C21 3 . . . -1.49(12) y
O1 CO1 N2 C21 . . . . 178.51(12) y
C21 N2 C1 N1 . . . . -178.77(12) y
CO1 N2 C1 N1 . . . . -1.33(16) y
O1 N1 C1 N2 . . . . 0.52(18) y
C11 N1 C1 N2 . . . . -175.35(13) y
C1 N1 C11 C16 . . . . -124.81(16) y
O1 N1 C11 C16 . . . . 59.35(17) y
C1 N1 C11 C12 . . . . 57.9(2) y
O1 N1 C11 C12 . . . . -117.95(14) y
C16 C11 C12 C13 . . . . 0.6(2) y
N1 C11 C12 C13 . . . . 177.78(13) y
C16 C11 C12 C17 . . . . -176.76(14) y
N1 C11 C12 C17 . . . . 0.4(2) y
C11 C12 C13 C14 . . . . -1.8(2) y
C17 C12 C13 C14 . . . . 175.61(16) y
C12 C13 C14 C15 . . . . 1.7(3) y
C13 C14 C15 C16 . . . . -0.4(2) y
C12 C11 C16 C15 . . . . 0.7(2) y
N1 C11 C16 C15 . . . . -176.55(12) y
C12 C11 C16 C18 . . . . -179.88(15) y
N1 C11 C16 C18 . . . . 2.9(2) y
C14 C15 C16 C11 . . . . -0.8(2) y
C14 C15 C16 C18 . . . . 179.74(16) y
C1 N2 C21 C22 . . . . -103.51(15) y
CO1 N2 C21 C22 . . . . 79.47(14) y
C1 N2 C21 C26 . . . . 79.94(16) y
CO1 N2 C21 C26 . . . . -97.08(13) y
C26 C21 C22 C23 . . . . 0.01(19) y
N2 C21 C22 C23 . . . . -176.48(12) y
C26 C21 C22 C27 . . . . -178.25(13) y
N2 C21 C22 C27 . . . . 5.25(18) y
C21 C22 C23 C24 . . . . 0.8(2) y
C27 C22 C23 C24 . . . . 179.03(14) y
C22 C23 C24 C25 . . . . -0.6(2) y
C23 C24 C25 C26 . . . . -0.3(2) y
C22 C21 C26 C25 . . . . -0.91(19) y
N2 C21 C26 C25 . . . . 175.53(12) y
C22 C21 C26 C28 . . . . 179.96(13) y
N2 C21 C26 C28 . . . . -3.59(19) y
C24 C25 C26 C21 . . . . 1.1(2) y
C24 C25 C26 C28 . . . . -179.79(14) y

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        31.35
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.063
#==============================================================================

data_sofia51
_database_code_depnum_ccdc_archive 'CCDC 796318'
#TrackingRef '- compound_4.cif'

_audit_update_record             
;
2010-10-08 # Formatted by publCIF
;

_vrf_PLAT094_sofia51             
;
RESPONSE
mediocre data set (R(sigma) = 6.9%); crystal was a very thin plate
;

_vrf_PLAT601_sofia51             
;
RESPONSE
the void is too small to accomodate molecules bigger then water;
water didn't fit; mediocre data set (R(sigma) = 6.9%)
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H43 Co N5 O2'
_chemical_formula_sum            'C39 H43 Co N5 O2'
_chemical_formula_weight         672.71
_chemical_compound_source        'Synthesized by the authors. See text'

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.3179(19)
_cell_length_b                   29.712(5)
_cell_length_c                   14.5167(19)
_cell_angle_alpha                90
_cell_angle_beta                 125.309(8)
_cell_angle_gamma                90
_cell_volume                     3631.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    2644
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker smart diffractometer equiped with an APEX II CCD Detector,
a graphite monochromator. The crystal-to-detector distance was
5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over four different parts of the reciprocal space
(132 frames total).

;

_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            37392
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4187
_reflns_number_gt                2323
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.9534P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4187
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 0.13595(2) 0.2500 0.0463(2) Uani 1 2 d S . .
O1 O 0.2139(3) 0.11325(8) 0.36146(18) 0.0531(6) Uani 1 1 d . . .
N1 N 0.2988(3) 0.10640(9) 0.3160(2) 0.0457(7) Uani 1 1 d . . .
N2 N 0.0852(3) 0.13164(8) 0.1474(2) 0.0405(6) Uani 1 1 d . . .
N5 N 0.0000 0.20629(13) 0.2500 0.0451(9) Uani 1 2 d S . .
C1 C 0.2289(4) 0.11605(10) 0.2083(3) 0.0406(7) Uani 1 1 d . . .
H1 H 0.2834 0.1116 0.1758 0.049 Uiso 1 1 calc R . .
C11 C 0.4517(4) 0.08636(11) 0.3886(3) 0.0473(8) Uani 1 1 d . . .
C12 C 0.5793(4) 0.11293(12) 0.4695(3) 0.0478(8) Uani 1 1 d . . .
C13 C 0.7266(5) 0.09325(15) 0.5377(3) 0.0648(11) Uani 1 1 d . . .
H13 H 0.8130 0.1108 0.5909 0.078 Uiso 1 1 calc R . .
C14 C 0.7485(6) 0.04864(19) 0.5291(4) 0.0841(15) Uani 1 1 d . . .
H14 H 0.8489 0.0359 0.5763 0.101 Uiso 1 1 calc R . .
C15 C 0.6233(7) 0.02284(16) 0.4513(5) 0.0873(15) Uani 1 1 d . . .
H15 H 0.6403 -0.0076 0.4465 0.105 Uiso 1 1 calc R . .
C16 C 0.4698(6) 0.04026(14) 0.3780(3) 0.0684(11) Uani 1 1 d . . .
C17 C 0.5560(5) 0.16155(13) 0.4811(4) 0.0685(11) Uani 1 1 d . . .
H17A H 0.4853 0.1746 0.4075 0.103 Uiso 1 1 calc R . .
H17B H 0.6565 0.1768 0.5200 0.103 Uiso 1 1 calc R . .
H17C H 0.5113 0.1647 0.5232 0.103 Uiso 1 1 calc R . .
C18 C 0.3292(7) 0.01242(15) 0.2915(4) 0.1020(17) Uani 1 1 d . . .
H18A H 0.3027 0.0192 0.2177 0.153 Uiso 1 1 calc R . .
H18B H 0.2403 0.0193 0.2939 0.153 Uiso 1 1 calc R . .
H18C H 0.3550 -0.0189 0.3075 0.153 Uiso 1 1 calc R . .
C21 C 0.0235(4) 0.14521(11) 0.0349(3) 0.0429(8) Uani 1 1 d . . .
C22 C -0.0869(4) 0.11775(13) -0.0556(3) 0.0558(9) Uani 1 1 d . . .
C23 C -0.1490(4) 0.13172(15) -0.1651(3) 0.0672(12) Uani 1 1 d . . .
H23 H -0.2220 0.1137 -0.2258 0.081 Uiso 1 1 calc R . .
C24 C -0.1031(5) 0.17202(16) -0.1838(3) 0.0685(12) Uani 1 1 d . . .
H24 H -0.1457 0.1811 -0.2574 0.082 Uiso 1 1 calc R . .
C25 C 0.0040(4) 0.19882(13) -0.0960(3) 0.0587(10) Uani 1 1 d . . .
H25 H 0.0335 0.2260 -0.1105 0.070 Uiso 1 1 calc R . .
C26 C 0.0701(4) 0.18610(12) 0.0153(3) 0.0474(8) Uani 1 1 d . . .
C27 C -0.1339(6) 0.07311(15) -0.0336(4) 0.0882(15) Uani 1 1 d . . .
H27A H -0.2153 0.0596 -0.1041 0.132 Uiso 1 1 calc R . .
H27B H -0.1733 0.0777 0.0116 0.132 Uiso 1 1 calc R . .
H27C H -0.0431 0.0536 0.0058 0.132 Uiso 1 1 calc R . .
C28 C 0.1897(5) 0.21628(13) 0.1106(3) 0.0650(11) Uani 1 1 d . . .
H28A H 0.2024 0.2433 0.0803 0.097 Uiso 1 1 calc R . .
H28B H 0.2899 0.2010 0.1560 0.097 Uiso 1 1 calc R . .
H28C H 0.1532 0.2238 0.1564 0.097 Uiso 1 1 calc R . .
C51 C -0.1199(4) 0.22986(13) 0.1639(3) 0.0530(9) Uani 1 1 d . . .
H51 H -0.2042 0.2143 0.1029 0.064 Uiso 1 1 calc R . .
C52 C -0.1235(4) 0.27614(14) 0.1619(3) 0.0616(10) Uani 1 1 d . . .
H52 H -0.2094 0.2914 0.1012 0.074 Uiso 1 1 calc R . .
C53 C 0.0000 0.29930(19) 0.2500 0.0645(15) Uani 1 2 d S . .
H53 H 0.0000 0.3306 0.2500 0.077 Uiso 1 2 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0503(4) 0.0578(5) 0.0416(4) 0.000 0.0329(3) 0.000
O1 0.0563(15) 0.0758(17) 0.0437(13) 0.0043(12) 0.0383(12) 0.0065(12)
N1 0.0494(17) 0.0609(18) 0.0402(15) 0.0004(13) 0.0337(14) 0.0018(14)
N2 0.0475(16) 0.0501(16) 0.0353(14) -0.0043(12) 0.0305(13) -0.0073(13)
N5 0.040(2) 0.062(3) 0.040(2) 0.000 0.0267(19) 0.000
C1 0.049(2) 0.0438(18) 0.0409(17) -0.0068(15) 0.0329(17) -0.0062(15)
C11 0.061(2) 0.053(2) 0.0478(19) 0.0018(16) 0.0425(19) 0.0072(18)
C12 0.047(2) 0.059(2) 0.0446(19) 0.0049(17) 0.0303(18) 0.0025(17)
C13 0.057(2) 0.093(3) 0.053(2) 0.016(2) 0.036(2) 0.015(2)
C14 0.083(3) 0.115(4) 0.068(3) 0.029(3) 0.051(3) 0.043(3)
C15 0.131(5) 0.068(3) 0.100(4) 0.022(3) 0.088(4) 0.046(3)
C16 0.101(3) 0.066(3) 0.062(2) -0.004(2) 0.061(3) 0.007(2)
C17 0.066(3) 0.059(3) 0.077(3) -0.008(2) 0.040(2) -0.008(2)
C18 0.167(5) 0.067(3) 0.086(3) -0.020(3) 0.082(4) -0.022(3)
C21 0.0375(17) 0.066(2) 0.0324(16) -0.0011(15) 0.0243(15) -0.0027(15)
C22 0.059(2) 0.077(3) 0.047(2) -0.0160(18) 0.0397(19) -0.0227(19)
C23 0.049(2) 0.113(4) 0.043(2) -0.021(2) 0.0281(19) -0.017(2)
C24 0.052(2) 0.117(4) 0.044(2) 0.017(2) 0.032(2) 0.012(2)
C25 0.057(2) 0.074(3) 0.057(2) 0.017(2) 0.040(2) 0.007(2)
C26 0.0456(19) 0.058(2) 0.050(2) 0.0046(17) 0.0344(18) -0.0006(16)
C27 0.126(4) 0.090(3) 0.082(3) -0.042(3) 0.080(3) -0.061(3)
C28 0.077(3) 0.062(2) 0.077(3) -0.007(2) 0.057(2) -0.018(2)
C51 0.043(2) 0.073(3) 0.046(2) 0.0021(18) 0.0265(17) -0.0054(18)
C52 0.058(2) 0.070(3) 0.060(2) 0.015(2) 0.036(2) 0.012(2)
C53 0.074(4) 0.057(3) 0.080(4) 0.000 0.055(4) 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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 O1 1.954(2) 2 ?
Co1 O1 1.954(2) . ?
Co1 N5 2.090(4) . ?
Co1 N2 2.126(2) 2 ?
Co1 N2 2.126(2) . ?
O1 N1 1.383(3) . ?
N1 C1 1.321(4) . ?
N1 C11 1.425(4) . ?
N2 C1 1.296(4) . ?
N2 C21 1.426(4) . ?
N5 C51 1.340(4) 2 ?
N5 C51 1.340(4) . ?
C1 H1 0.9300 . ?
C11 C12 1.396(5) . ?
C11 C16 1.403(5) . ?
C12 C13 1.376(5) . ?
C12 C17 1.490(5) . ?
C13 C14 1.363(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.358(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(6) . ?
C15 H15 0.9300 . ?
C16 C18 1.503(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C26 1.395(4) . ?
C21 C22 1.399(5) . ?
C22 C23 1.390(5) . ?
C22 C27 1.509(5) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.506(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C51 C52 1.375(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.360(5) . ?
C52 H52 0.9300 . ?
C53 C52 1.360(5) 2 ?
C53 H53 0.9300 . ?

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
O1 Co1 O1 139.59(15) 2 . ?
O1 Co1 N5 110.20(8) 2 . ?
O1 Co1 N5 110.20(8) . . ?
O1 Co1 N2 80.38(9) 2 2 ?
O1 Co1 N2 97.21(9) . 2 ?
N5 Co1 N2 93.45(7) . 2 ?
O1 Co1 N2 97.21(9) 2 . ?
O1 Co1 N2 80.38(9) . . ?
N5 Co1 N2 93.45(7) . . ?
N2 Co1 N2 173.09(14) 2 . ?
N1 O1 Co1 112.32(17) . . ?
C1 N1 O1 118.0(3) . . ?
C1 N1 C11 125.4(3) . . ?
O1 N1 C11 116.4(2) . . ?
C1 N2 C21 117.4(2) . . ?
C1 N2 Co1 108.47(19) . . ?
C21 N2 Co1 133.9(2) . . ?
C51 N5 C51 117.0(4) 2 . ?
C51 N5 Co1 121.5(2) 2 . ?
C51 N5 Co1 121.5(2) . . ?
N2 C1 N1 120.8(3) . . ?
N2 C1 H1 119.6 . . ?
N1 C1 H1 119.6 . . ?
C12 C11 C16 121.6(3) . . ?
C12 C11 N1 119.2(3) . . ?
C16 C11 N1 119.2(3) . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 C17 120.9(4) . . ?
C11 C12 C17 120.5(3) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 116.2(4) . . ?
C15 C16 C18 123.6(4) . . ?
C11 C16 C18 120.2(4) . . ?
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 . . ?
C26 C21 C22 120.4(3) . . ?
C26 C21 N2 120.1(3) . . ?
C22 C21 N2 119.5(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C27 120.8(3) . . ?
C21 C22 C27 120.1(3) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 118.4(3) . . ?
C21 C26 C28 121.9(3) . . ?
C25 C26 C28 119.7(3) . . ?
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 . . ?
N5 C51 C52 122.7(4) . . ?
N5 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C53 C52 C51 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C52 119.2(5) . 2 ?
C52 C53 H53 120.4 . . ?
C52 C53 H53 120.4 2 . ?

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
O1 Co1 O1 N1 88.94(19) 2 . . . ?
N5 Co1 O1 N1 -91.06(19) . . . . ?
N2 Co1 O1 N1 172.6(2) 2 . . . ?
N2 Co1 O1 N1 -0.90(19) . . . . ?
Co1 O1 N1 C1 0.7(3) . . . . ?
Co1 O1 N1 C11 -175.0(2) . . . . ?
O1 Co1 N2 C1 -138.2(2) 2 . . . ?
O1 Co1 N2 C1 1.0(2) . . . . ?
N5 Co1 N2 C1 110.9(2) . . . . ?
O1 Co1 N2 C21 47.7(3) 2 . . . ?
O1 Co1 N2 C21 -173.1(3) . . . . ?
N5 Co1 N2 C21 -63.2(3) . . . . ?
O1 Co1 N5 C51 162.84(17) 2 . . 2 ?
O1 Co1 N5 C51 -17.16(17) . . . 2 ?
N2 Co1 N5 C51 81.83(17) 2 . . 2 ?
N2 Co1 N5 C51 -98.17(17) . . . 2 ?
O1 Co1 N5 C51 -17.16(17) 2 . . . ?
O1 Co1 N5 C51 162.84(17) . . . . ?
N2 Co1 N5 C51 -98.17(17) 2 . . . ?
N2 Co1 N5 C51 81.83(17) . . . . ?
C21 N2 C1 N1 174.2(3) . . . . ?
Co1 N2 C1 N1 -1.0(4) . . . . ?
O1 N1 C1 N2 0.3(5) . . . . ?
C11 N1 C1 N2 175.6(3) . . . . ?
C1 N1 C11 C12 105.9(4) . . . . ?
O1 N1 C11 C12 -78.8(4) . . . . ?
C1 N1 C11 C16 -75.1(4) . . . . ?
O1 N1 C11 C16 100.3(3) . . . . ?
C16 C11 C12 C13 1.9(5) . . . . ?
N1 C11 C12 C13 -179.0(3) . . . . ?
C16 C11 C12 C17 -178.3(3) . . . . ?
N1 C11 C12 C17 0.8(4) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C17 C12 C13 C14 178.8(4) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C11 0.5(6) . . . . ?
C14 C15 C16 C18 -179.8(4) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
N1 C11 C16 C15 179.5(3) . . . . ?
C12 C11 C16 C18 178.8(3) . . . . ?
N1 C11 C16 C18 -0.2(5) . . . . ?
C1 N2 C21 C26 -77.0(4) . . . . ?
Co1 N2 C21 C26 96.7(3) . . . . ?
C1 N2 C21 C22 104.6(4) . . . . ?
Co1 N2 C21 C22 -81.7(4) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
N2 C21 C22 C23 178.6(3) . . . . ?
C26 C21 C22 C27 178.7(3) . . . . ?
N2 C21 C22 C27 -2.9(5) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C27 C22 C23 C24 -178.9(4) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
N2 C21 C26 C25 -178.3(3) . . . . ?
C22 C21 C26 C28 -179.4(3) . . . . ?
N2 C21 C26 C28 2.2(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C24 C25 C26 C28 179.3(3) . . . . ?
C51 N5 C51 C52 -0.4(2) 2 . . . ?
Co1 N5 C51 C52 179.6(2) . . . . ?
N5 C51 C52 C53 0.8(5) . . . . ?
C51 C52 C53 C52 -0.4(2) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.059