# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- Co(A2trien)]2Cl_partialR.cif'

#=============================================================================
_audit_creation_date             ?
_audit_creation_method           'from SHELXL97 CIF and IUCr SHELXL97-template'
_audit_update_record             
; ?
;
_publ_contact_author_name        'Matthew I J Polson'
_publ_contact_author_address     
;
Chemistry Department
University of Canterbury
P.O. Box 4800
Christchurch
New Zealand
;
_publ_contact_author_phone       +64(3)3642987x7437
_publ_contact_author_fax         +64(3)3642110
_publ_contact_author_email       matthew.polson@canterbury.ac.nz
_publ_requested_category         ?
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
xx/xx/200x

Please consider this CIF submission for publication in Acta Cryst. Section
E. I certify that all authors have seen and approved of this submission,
that all have made significant scientific contributions to the work reported,
and that all share responsibility and accountability for the results.

The CIF has passed the Chester CHECKCIF routines and all possible Alerts
have been responded to. The CIF also gives a satisfactory PRINTCIF file.

The Structure Factor Listing (in CIF format) all artwork (Schemes,
Figures) as TIFF and encapsulated PostScript files has been
transferred to Chester by ftp as instructed in Notes for Authors 1.9.

Matthew Polson
;
#=============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)
# Do NOT alter anthing in this section.
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_paper_category          ?
_journal_coeditor_notes          
; ?
;
_journal_techeditor_code         ?
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes        
; ?
;
_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

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

# 3. TITLE AND AUTHOR LIST

#
_publ_section_title              
; ?
;

_publ_section_title_footnote     
; ?
;
loop_
_publ_author_name
_publ_author_address
M.I.J.Polson
;Chemistry Department
University of Canterbury
P.O. Box 4800
Christchurch
New Zealand
;
S.M.Wilson-Coutts
;Chemistry Department
University of Canterbury
P.O. Box 4800
Christchurch
New Zealand
;
Richard.Hartshown
;Chemistry Department
University of Canterbury
P.O. Box 4800
Christchurch
New Zealand
;
#=============================================================================

# 4. TEXT

_publ_section_related_literature 
;
For Related literature see ? <i>et al.</i> (?),
;

_publ_section_synopsis           
; ?
;
_publ_section_abstract           
; ?
;

_publ_section_comment            
; ?

;
_publ_section_exptl_prep         
; ?

;

_publ_section_exptl_refinement   
;
Carbon H-atoms were positioned geometrically and refined using a
riding model with d(C-H) = 0.95 \%A, U~iso~ = 1.2U~eq~(C) for aromatic,
and 0.98 \%A, U~iso~ = 1.5U~eq~(C) for CH~3~ atoms.
N and O H-atoms were located in difference map and fixed in distance with d(N-H)
= 0.86 \%A, U~iso~ = 1.5U~eq~(N) and d(O-H) = 0.82 \%A, U~iso~ = 1.5U~eq~(O)
;
_publ_section_references         
;
Bruker (2007). APEX2(Version 2.1-4), SAINT(Version 7.34A),
SADABS (Version 2004/1). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F.,
McCabe, P., Pearson, J. & Taylor, R. (2002.) <i>Acta Cryst.</i> B<b>58</b>,
389--397.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;

# start Validation Reply Form
_vrf_PLAT113_SWCE                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space-group. P21/c
RESPONSE: 'The two molecules in the assymetric unit differ in
the position of the reduction. For Co1 the hydrogens are attached
to the nitrogen closer to the pseudo-inversion centre (N4, C3), but on
Co2 they are attached to the nitrogen further away from the
psuedoincversion centre (N30, C31). These hydrogens were located in the
residual electron density map and refined at fixed distances.
Their presence is also evident in the tetrahedral nature of the
atoms they are attached to and the planar geometry of those
they are not attached to.'
;
# end Validation Reply Form
data_SWCE
_database_code_depnum_ccdc_archive 'CCDC 843806'
#TrackingRef '- Co(A2trien)]2Cl_partialR.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H22 Co N4 O4, 2(H2 O), Cl'
_chemical_formula_sum            'C12 H26 Cl Co N4 O6'
_chemical_formula_weight         416.75
_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'
Cl Cl 0.1484 0.1585 '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   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.4102(6)
_cell_length_b                   12.7755(5)
_cell_length_c                   13.0729(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9870(10)
_cell_angle_gamma                90.00
_cell_volume                     1729.15(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4264
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      31.60

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790380
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SADABS (Bruker, 2007) '

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23927
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6121
_reflns_number_gt                5774
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury, V1.4, (Bruno et al., 2002)
;
_computing_publication_material  ?
_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.
;
_iucr_refine_instructions_details 
;
TITL M-p21 in P2(1)
CELL 0.71073 10.4102 12.7755 13.0729 90.000 95.987 90.000
ZERR 4.00 0.0006 0.0006 0.0006 0.000 0.001 0.000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H N O Co Cl
UNIT 48 104 16 24 4 4
OMIT 1 0 0
omit 0 0 8
OMIT -2 50.1
L.S. 10
ACTA
BOND $H
TWIN -1 0 0 0 -1 0 0 0 -1 2
FMAP 2
PLAN 20
EQIV $1 x+1, y, z
EQIV $2 x, y, z+1
EQIV $3 x-1, y, z
EQIV $4 -x+1, y+1/2, -z+1
EQIV $5 -x+1, y-1/2, -z+1
EQIV $6 x, y+1, z
EQIV $7 x, y, z-1
HTAB O400 O100_$4
HTAB N4 O300_$4
HTAB N33 Cl1_$3
HTAB O300 O37
HTAB O400 O17_$7
HTAB O300 O200_$5
HTAB O200 Cl1_$4
HTAB O200 Cl2_$6
HTAB O100 Cl2
HTAB O100 Cl1_$5
HTAB N30 Cl2_$4
HTAB N27 O18_$3
HTAB N10 Cl1_$2
HTAB N7 O38_$1
DFIX 0.86 0.001 O100 H100 O100 H101 O200 H200 O200 H201
DFIX 0.86 0.001 O300 H300 O300 H301 O400 H400 O400 H401
DFIX 0.82 0.001 N4 H4 N33 H33
TEMP 23.000
WGHT 0.026000 1.111300
BASF 0.13975
FVAR 0.19439
MOLE 1
CO1 5 0.121472 0.589651 0.498558 11.00000 0.01672 0.01449 =
0.01891 -0.00233 0.00677 -0.00179
O1 4 0.903737 0.671366 1.081682 11.00000 0.01695 0.01938 =
0.03151 -0.00661 0.00466 -0.00198
C2 1 0.803296 0.722016 1.103917 11.00000 0.02689 0.01262 =
0.01718 -0.00067 0.00561 0.00077
C3 1 0.674274 0.678270 1.058441 11.00000 0.03044 0.02226 =
0.02369 0.00103 -0.00084 0.00397
AFIX 13
H3 2 0.653278 0.626893 1.109822 11.00000 -1.20000
AFIX 0
N4 3 0.695323 0.615691 0.972554 11.00000 0.02048 0.02871 =
0.03939 -0.01483 0.01610 -0.00371
H4 2 0.695883 0.659356 0.926620 11.00000 -1.50000
C5 1 0.598836 0.542262 0.925549 11.00000 0.01683 0.02460 =
0.02709 0.00133 -0.00397 -0.00036
AFIX 23
H5A 2 0.524799 0.579433 0.892051 11.00000 -1.20000
H5B 2 0.569738 0.495550 0.976897 11.00000 -1.20000
AFIX 0
C6 1 0.667535 0.481671 0.847541 11.00000 0.03697 0.03351 =
0.01676 0.00049 -0.00250 0.00099
AFIX 23
H6A 2 0.618195 0.419375 0.826940 11.00000 -1.20000
H6B 2 0.672743 0.524527 0.786863 11.00000 -1.20000
AFIX 0
N7 3 0.800372 0.450841 0.891055 11.00000 0.02459 0.02443 =
0.01501 -0.00085 0.00729 -0.00695
AFIX 13
H7 2 0.851461 0.448071 0.838720 11.00000 -1.20000
AFIX 0
C8 1 0.807818 0.346711 0.945366 11.00000 0.02834 0.01795 =
0.03092 -0.00665 -0.00125 -0.00578
AFIX 23
H8A 2 0.893516 0.317031 0.944877 11.00000 -1.20000
H8B 2 0.745763 0.298375 0.910903 11.00000 -1.20000
AFIX 0
C9 1 0.778280 0.364623 1.054343 11.00000 0.02265 0.01433 =
0.02843 0.00299 0.00220 -0.00103
AFIX 23
H9A 2 0.686121 0.374650 1.055762 11.00000 -1.20000
H9B 2 0.804223 0.303930 1.096064 11.00000 -1.20000
AFIX 0
N10 3 0.849089 0.458861 1.096938 11.00000 0.01997 0.02047 =
0.02263 -0.00332 0.00633 0.00070
AFIX 13
H10 2 0.801652 0.489285 1.143497 11.00000 -1.20000
AFIX 0
C11 1 0.981211 0.438477 1.148270 11.00000 0.02728 0.04930 =
0.01753 0.00937 0.00028 -0.00725
AFIX 23
H11A 2 0.981680 0.373113 1.186059 11.00000 -1.20000
H11B 2 1.005849 0.494163 1.196829 11.00000 -1.20000
AFIX 0
C12 1 1.077593 0.432452 1.069041 11.00000 0.02001 0.03915 =
0.02080 0.00463 0.00071 0.00241
AFIX 23
H12A 2 1.164954 0.441934 1.101452 11.00000 -1.20000
H12B 2 1.072087 0.365188 1.034444 11.00000 -1.20000
AFIX 0
N13 3 1.042806 0.516112 0.996912 11.00000 0.02977 0.01788 =
0.03159 0.00308 0.01591 0.00778
C14 1 1.107064 0.551108 0.925076 11.00000 0.01528 0.03965 =
0.03552 0.00840 0.00134 -0.00332
C15 1 1.031160 0.633400 0.857155 11.00000 0.01974 0.01948 =
0.01621 -0.00647 0.00064 -0.00618
O16 4 0.914488 0.645159 0.876881 11.00000 0.02295 0.01925 =
0.02687 0.00256 0.01109 -0.00112
O17 4 0.807734 0.801195 1.159166 11.00000 0.03328 0.02439 =
0.03333 -0.01106 0.00304 0.00459
O18 4 1.083991 0.679650 0.790794 11.00000 0.02462 0.02630 =
0.02043 -0.00333 0.00890 -0.00552
C19 1 0.559999 0.748973 1.049018 11.00000 0.02134 0.04542 =
0.02685 -0.00684 0.00246 0.01051
AFIX 137
H19A 2 0.485956 0.711677 1.017858 11.00000 -1.50000
H19B 2 0.576743 0.808068 1.007030 11.00000 -1.50000
H19C 2 0.543599 0.772772 1.116088 11.00000 -1.50000
AFIX 0
C20 1 1.249320 0.543162 0.923192 11.00000 0.02128 0.03400 =
0.02974 -0.00365 0.00656 0.00293
AFIX 137
H20A 2 1.292029 0.574718 0.984163 11.00000 -1.50000
H20B 2 1.274107 0.578827 0.863667 11.00000 -1.50000
H20C 2 1.273656 0.470811 0.920529 11.00000 -1.50000
AFIX 0
CO2 5 0.866800 0.559116 0.986667 11.00000 0.01945 0.01472 =
0.02218 -0.00321 0.00971 -0.00306
O21 4 0.087956 0.477858 0.403097 11.00000 0.01840 0.01631 =
0.02678 -0.00634 0.00534 -0.00114
C22 1 0.189742 0.422885 0.387142 11.00000 0.01971 0.02096 =
0.01414 0.00483 0.00135 0.00057
C23 1 0.313703 0.463890 0.445215 11.00000 0.02250 0.02297 =
0.02061 0.00228 0.00048 0.00659
N24 3 0.292392 0.539242 0.507943 11.00000 0.01639 0.02784 =
0.03761 -0.00735 0.00958 -0.00532
C25 1 0.387018 0.598656 0.572591 11.00000 0.01783 0.02843 =
0.02078 0.00070 0.00038 -0.00093
AFIX 23
H25A 2 0.430969 0.647831 0.531694 11.00000 -1.20000
H25B 2 0.450749 0.552355 0.608060 11.00000 -1.20000
AFIX 0
C26 1 0.313234 0.656298 0.649053 11.00000 0.02990 0.03609 =
0.01869 -0.00719 -0.00436 0.00433
AFIX 23
H26A 2 0.294666 0.608995 0.703656 11.00000 -1.20000
H26B 2 0.365385 0.713402 0.679567 11.00000 -1.20000
AFIX 0
N27 3 0.189298 0.698592 0.596030 11.00000 0.01713 0.01951 =
0.01869 -0.00378 0.00779 -0.00016
AFIX 13
H27 2 0.132535 0.707287 0.643778 11.00000 -1.20000
AFIX 0
C28 1 0.200579 0.798106 0.541903 11.00000 0.02405 0.01449 =
0.03188 -0.00673 0.00180 -0.00427
AFIX 23
H28A 2 0.270534 0.839172 0.576446 11.00000 -1.20000
H28B 2 0.121196 0.837768 0.542428 11.00000 -1.20000
AFIX 0
C29 1 0.226945 0.776577 0.431168 11.00000 0.02317 0.01793 =
0.02728 0.00753 0.00407 -0.00267
AFIX 23
H29A 2 0.209295 0.838799 0.389543 11.00000 -1.20000
H29B 2 0.316848 0.757618 0.429007 11.00000 -1.20000
AFIX 0
N30 3 0.142016 0.689393 0.390375 11.00000 0.02453 0.01647 =
0.01710 -0.00200 0.00905 -0.00297
AFIX 13
H30 2 0.182203 0.656087 0.341052 11.00000 -1.20000
AFIX 0
C31 1 0.010269 0.722406 0.342791 11.00000 0.02590 0.03407 =
0.01963 0.00470 -0.00623 -0.00870
AFIX 23
H31A 2 -0.021134 0.673290 0.289359 11.00000 -1.20000
H31B 2 0.015170 0.791130 0.311894 11.00000 -1.20000
AFIX 0
C32 1 -0.081388 0.725236 0.425782 11.00000 0.01719 0.02044 =
0.03007 0.00967 -0.00444 0.00102
AFIX 23
H32A 2 -0.064538 0.785994 0.469631 11.00000 -1.20000
H32B 2 -0.170413 0.727721 0.395395 11.00000 -1.20000
AFIX 0
N33 3 -0.056192 0.627956 0.485032 11.00000 0.02523 0.01451 =
0.02579 0.00188 0.01045 0.00363
H33 2 -0.094694 0.584470 0.447213 11.00000 -1.50000
C34 1 -0.112775 0.609449 0.579121 11.00000 0.01856 0.03389 =
0.03492 0.00805 0.00343 -0.00114
AFIX 13
H34 2 -0.090237 0.671913 0.620677 11.00000 -1.20000
AFIX 0
C35 1 -0.037033 0.522282 0.635963 11.00000 0.01830 0.01545 =
0.01524 -0.00854 0.00491 -0.00502
O36 4 0.075260 0.502646 0.607804 11.00000 0.01706 0.01832 =
0.02636 0.00226 0.00634 0.00096
O37 4 0.187925 0.345048 0.334553 11.00000 0.02718 0.01866 =
0.03026 -0.00785 0.00421 0.00239
O38 4 -0.086156 0.472285 0.703325 11.00000 0.03434 0.02100 =
0.01739 -0.00205 0.01102 -0.00905
C39 1 0.435483 0.403977 0.445822 11.00000 0.02398 0.04369 =
0.03057 -0.00667 0.00894 0.00246
AFIX 137
H39A 2 0.456642 0.373019 0.512360 11.00000 -1.50000
H39B 2 0.503802 0.450174 0.430836 11.00000 -1.50000
H39C 2 0.424986 0.349881 0.394664 11.00000 -1.50000
AFIX 0
C40 1 -0.256414 0.604602 0.572973 11.00000 0.01769 0.04339 =
0.03035 -0.00622 0.00550 0.00065
AFIX 137
H40A 2 -0.284958 0.535396 0.553068 11.00000 -1.50000
H40B 2 -0.292951 0.654166 0.522936 11.00000 -1.50000
H40C 2 -0.283856 0.621123 0.638955 11.00000 -1.50000
AFIX 0
CL1 6 0.726479 0.522207 0.301466 11.00000 0.02723 0.03238 =
0.02202 0.00082 0.00560 0.00147
CL2 6 0.709597 0.113873 0.797612 11.00000 0.03477 0.03275 =
0.02753 0.00228 0.01031 -0.00414
O100 4 0.475287 0.195791 0.648412 11.00000 0.02851 0.04596 =
0.04375 0.01208 0.00181 -0.00372
H100 2 0.545125 0.171602 0.680849 11.00000 -1.50000
H101 2 0.419593 0.147718 0.656987 11.00000 -1.50000
O200 4 0.511234 0.938655 0.841019 11.00000 0.03438 0.03868 =
0.03546 0.00906 0.00555 0.00128
H200 2 0.450682 0.949873 0.792319 11.00000 -1.50000
H201 2 0.575424 0.979914 0.835506 11.00000 -1.50000
O300 4 0.371906 0.250240 0.210021 11.00000 0.04861 0.03203 =
0.04162 -0.01408 0.02276 -0.00751
H300 2 0.429090 0.298534 0.207777 11.00000 -1.50000
H301 2 0.312963 0.279343 0.241721 11.00000 -1.50000
O400 4 0.625761 0.889865 0.291350 11.00000 0.05246 0.04396 =
0.05423 -0.01132 0.02005 0.00249
H400 2 0.586542 0.837834 0.315967 11.00000 -1.50000
H401 2 0.697249 0.878657 0.265636 11.00000 -1.50000
HKLF 4

REM M-p21 in P2(1)
REM R1 = 0.0349 for 5774 Fo > 4sig(Fo) and 0.0374 for all 6121 data
REM 468 parameters refined using 11 restraints

END
;

_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^)+(0.0260P)^2^+1.1113P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         6121
_refine_ls_number_parameters     468
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001

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 0.12147(5) 0.58965(4) 0.49856(3) 0.01636(12) Uani 1 1 d . . .
O1 O 0.9037(3) 0.6714(2) 1.0817(2) 0.0225(7) Uani 1 1 d . . .
C2 C 0.8033(4) 0.7220(3) 1.1039(3) 0.0187(9) Uani 1 1 d . . .
C3 C 0.6743(4) 0.6783(4) 1.0584(3) 0.0257(10) Uani 1 1 d . . .
H3 H 0.6533 0.6269 1.1098 0.031 Uiso 1 1 calc R . .
N4 N 0.6953(3) 0.6157(3) 0.9726(2) 0.0286(9) Uani 1 1 d D . .
H4 H 0.696(4) 0.659(2) 0.927(2) 0.043 Uiso 1 1 d D . .
C5 C 0.5988(4) 0.5423(3) 0.9255(3) 0.0233(9) Uani 1 1 d . . .
H5A H 0.5248 0.5794 0.8921 0.028 Uiso 1 1 calc R . .
H5B H 0.5697 0.4956 0.9769 0.028 Uiso 1 1 calc R . .
C6 C 0.6675(4) 0.4817(4) 0.8475(3) 0.0295(11) Uani 1 1 d . . .
H6A H 0.6182 0.4194 0.8269 0.035 Uiso 1 1 calc R . .
H6B H 0.6727 0.5245 0.7869 0.035 Uiso 1 1 calc R . .
N7 N 0.8004(3) 0.4508(3) 0.8911(2) 0.0210(8) Uani 1 1 d . . .
H7 H 0.8515 0.4481 0.8387 0.025 Uiso 1 1 calc R . .
C8 C 0.8078(4) 0.3467(4) 0.9454(3) 0.0260(10) Uani 1 1 d . . .
H8A H 0.8935 0.3170 0.9449 0.031 Uiso 1 1 calc R . .
H8B H 0.7458 0.2984 0.9109 0.031 Uiso 1 1 calc R . .
C9 C 0.7783(4) 0.3646(3) 1.0543(3) 0.0218(9) Uani 1 1 d . . .
H9A H 0.6861 0.3747 1.0558 0.026 Uiso 1 1 calc R . .
H9B H 0.8042 0.3039 1.0961 0.026 Uiso 1 1 calc R . .
N10 N 0.8491(3) 0.4589(3) 1.0969(2) 0.0207(8) Uani 1 1 d . . .
H10 H 0.8017 0.4893 1.1435 0.025 Uiso 1 1 calc R . .
C11 C 0.9812(4) 0.4385(4) 1.1483(3) 0.0315(11) Uani 1 1 d . . .
H11A H 0.9817 0.3731 1.1861 0.038 Uiso 1 1 calc R . .
H11B H 1.0058 0.4942 1.1968 0.038 Uiso 1 1 calc R . .
C12 C 1.0776(4) 0.4325(4) 1.0690(3) 0.0268(10) Uani 1 1 d . . .
H12A H 1.1650 0.4419 1.1015 0.032 Uiso 1 1 calc R . .
H12B H 1.0721 0.3652 1.0344 0.032 Uiso 1 1 calc R . .
N13 N 1.0428(3) 0.5161(3) 0.9969(2) 0.0255(8) Uani 1 1 d . . .
C14 C 1.1071(4) 0.5511(4) 0.9251(3) 0.0302(10) Uani 1 1 d . . .
C15 C 1.0312(4) 0.6334(3) 0.8572(3) 0.0186(9) Uani 1 1 d . . .
O16 O 0.9145(3) 0.6452(2) 0.87688(18) 0.0224(6) Uani 1 1 d . . .
O17 O 0.8077(3) 0.8012(2) 1.1592(2) 0.0304(7) Uani 1 1 d . . .
O18 O 1.0840(3) 0.6797(2) 0.79079(18) 0.0233(7) Uani 1 1 d . . .
C19 C 0.5600(4) 0.7490(4) 1.0490(3) 0.0312(11) Uani 1 1 d . . .
H19A H 0.4860 0.7117 1.0179 0.047 Uiso 1 1 calc R . .
H19B H 0.5767 0.8081 1.0070 0.047 Uiso 1 1 calc R . .
H19C H 0.5436 0.7728 1.1161 0.047 Uiso 1 1 calc R . .
C20 C 1.2493(4) 0.5432(4) 0.9232(3) 0.0281(10) Uani 1 1 d . . .
H20A H 1.2920 0.5747 0.9842 0.042 Uiso 1 1 calc R . .
H20B H 1.2741 0.5788 0.8637 0.042 Uiso 1 1 calc R . .
H20C H 1.2737 0.4708 0.9205 0.042 Uiso 1 1 calc R . .
Co2 Co 0.86680(5) 0.55912(4) 0.98667(3) 0.01825(13) Uani 1 1 d . . .
O21 O 0.0880(3) 0.4779(2) 0.4031(2) 0.0203(6) Uani 1 1 d . . .
C22 C 0.1897(4) 0.4229(3) 0.3871(3) 0.0183(9) Uani 1 1 d . . .
C23 C 0.3137(4) 0.4639(4) 0.4452(3) 0.0222(9) Uani 1 1 d . . .
N24 N 0.2924(3) 0.5392(3) 0.5079(2) 0.0268(8) Uani 1 1 d . . .
C25 C 0.3870(4) 0.5987(4) 0.5726(2) 0.0225(9) Uani 1 1 d . . .
H25A H 0.4310 0.6478 0.5317 0.027 Uiso 1 1 calc R . .
H25B H 0.4507 0.5524 0.6081 0.027 Uiso 1 1 calc R . .
C26 C 0.3132(4) 0.6563(4) 0.6491(3) 0.0287(10) Uani 1 1 d . . .
H26A H 0.2947 0.6090 0.7037 0.034 Uiso 1 1 calc R . .
H26B H 0.3654 0.7134 0.6796 0.034 Uiso 1 1 calc R . .
N27 N 0.1893(3) 0.6986(3) 0.5960(2) 0.0180(7) Uani 1 1 d . . .
H27 H 0.1325 0.7073 0.6438 0.022 Uiso 1 1 calc R . .
C28 C 0.2006(4) 0.7981(3) 0.5419(3) 0.0236(9) Uani 1 1 d . . .
H28A H 0.2705 0.8392 0.5764 0.028 Uiso 1 1 calc R . .
H28B H 0.1212 0.8378 0.5424 0.028 Uiso 1 1 calc R . .
C29 C 0.2269(4) 0.7766(3) 0.4312(3) 0.0227(9) Uani 1 1 d . . .
H29A H 0.2093 0.8388 0.3895 0.027 Uiso 1 1 calc R . .
H29B H 0.3168 0.7576 0.4290 0.027 Uiso 1 1 calc R . .
N30 N 0.1420(3) 0.6894(3) 0.3904(2) 0.0189(8) Uani 1 1 d . . .
H30 H 0.1822 0.6561 0.3411 0.023 Uiso 1 1 calc R . .
C31 C 0.0103(4) 0.7224(4) 0.3428(3) 0.0271(10) Uani 1 1 d . . .
H31A H -0.0211 0.6733 0.2894 0.033 Uiso 1 1 calc R . .
H31B H 0.0152 0.7911 0.3119 0.033 Uiso 1 1 calc R . .
C32 C -0.0814(4) 0.7252(4) 0.4258(3) 0.0231(9) Uani 1 1 d . . .
H32A H -0.0645 0.7860 0.4696 0.028 Uiso 1 1 calc R . .
H32B H -0.1704 0.7277 0.3954 0.028 Uiso 1 1 calc R . .
N33 N -0.0562(3) 0.6280(3) 0.4850(2) 0.0213(8) Uani 1 1 d D . .
H33 H -0.095(3) 0.584(2) 0.447(2) 0.032 Uiso 1 1 d D . .
C34 C -0.1128(4) 0.6094(4) 0.5791(3) 0.0291(10) Uani 1 1 d . . .
H34 H -0.0902 0.6719 0.6207 0.035 Uiso 1 1 calc R . .
C35 C -0.0370(4) 0.5223(3) 0.6360(2) 0.0161(8) Uani 1 1 d . . .
O36 O 0.0753(2) 0.5026(2) 0.60780(18) 0.0203(6) Uani 1 1 d . . .
O37 O 0.1879(3) 0.3450(2) 0.3346(2) 0.0253(7) Uani 1 1 d . . .
O38 O -0.0862(3) 0.4723(2) 0.70332(18) 0.0237(7) Uani 1 1 d . . .
C39 C 0.4355(4) 0.4040(4) 0.4458(3) 0.0323(11) Uani 1 1 d . . .
H39A H 0.4566 0.3730 0.5124 0.048 Uiso 1 1 calc R . .
H39B H 0.5038 0.4502 0.4308 0.048 Uiso 1 1 calc R . .
H39C H 0.4250 0.3499 0.3947 0.048 Uiso 1 1 calc R . .
C40 C -0.2564(4) 0.6046(4) 0.5730(3) 0.0303(11) Uani 1 1 d . . .
H40A H -0.2850 0.5354 0.5531 0.045 Uiso 1 1 calc R . .
H40B H -0.2930 0.6542 0.5229 0.045 Uiso 1 1 calc R . .
H40C H -0.2839 0.6211 0.6390 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.72648(10) 0.52221(9) 0.30147(7) 0.0270(2) Uani 1 1 d . . .
Cl2 Cl 0.70960(10) 0.11387(9) 0.79761(7) 0.0312(3) Uani 1 1 d . . .
O100 O 0.4753(3) 0.1958(3) 0.6484(3) 0.0395(9) Uani 1 1 d D . .
H100 H 0.545(3) 0.172(4) 0.681(3) 0.059 Uiso 1 1 d D . .
H101 H 0.420(4) 0.148(3) 0.657(4) 0.059 Uiso 1 1 d D . .
O200 O 0.5112(3) 0.9387(3) 0.8410(2) 0.0360(8) Uani 1 1 d D . .
H200 H 0.451(3) 0.950(4) 0.792(2) 0.054 Uiso 1 1 d D . .
H201 H 0.575(3) 0.980(3) 0.836(4) 0.054 Uiso 1 1 d D . .
O300 O 0.3719(4) 0.2502(3) 0.2100(2) 0.0395(9) Uani 1 1 d D . .
H300 H 0.429(4) 0.299(3) 0.208(4) 0.059 Uiso 1 1 d D . .
H301 H 0.313(3) 0.279(4) 0.242(4) 0.059 Uiso 1 1 d D . .
O400 O 0.6258(4) 0.8899(3) 0.2913(3) 0.0492(10) Uani 1 1 d D . .
H400 H 0.587(5) 0.838(3) 0.316(4) 0.074 Uiso 1 1 d D . .
H401 H 0.697(3) 0.879(5) 0.266(4) 0.074 Uiso 1 1 d D . .

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 0.0167(3) 0.0145(3) 0.0189(2) -0.00233(18) 0.00677(19) -0.0018(2)
O1 0.0170(15) 0.0194(16) 0.0315(14) -0.0066(11) 0.0047(12) -0.0020(13)
C2 0.027(2) 0.013(2) 0.0172(17) -0.0007(15) 0.0056(17) 0.0008(19)
C3 0.030(2) 0.022(2) 0.0237(19) 0.0010(17) -0.0008(17) 0.004(2)
N4 0.0205(18) 0.029(2) 0.0394(18) -0.0148(15) 0.0161(15) -0.0037(17)
C5 0.0168(19) 0.025(3) 0.0271(18) 0.0013(17) -0.0040(16) -0.0004(18)
C6 0.037(3) 0.034(3) 0.0168(18) 0.0005(17) -0.0025(18) 0.001(2)
N7 0.025(2) 0.024(2) 0.0150(14) -0.0009(13) 0.0073(13) -0.0070(17)
C8 0.028(2) 0.018(2) 0.031(2) -0.0066(17) -0.0013(18) -0.0058(19)
C9 0.023(2) 0.014(2) 0.028(2) 0.0030(16) 0.0022(17) -0.0010(17)
N10 0.0200(19) 0.020(2) 0.0226(16) -0.0033(14) 0.0063(14) 0.0007(16)
C11 0.027(2) 0.049(3) 0.0175(17) 0.0094(19) 0.0003(17) -0.007(2)
C12 0.020(2) 0.039(3) 0.0208(18) 0.0046(18) 0.0007(17) 0.002(2)
N13 0.030(2) 0.0179(19) 0.0316(16) 0.0031(15) 0.0159(15) 0.0078(16)
C14 0.015(2) 0.040(3) 0.036(2) 0.008(2) 0.0013(17) -0.003(2)
C15 0.020(2) 0.019(2) 0.0162(16) -0.0065(15) 0.0006(16) -0.0062(17)
O16 0.0229(15) 0.0193(15) 0.0269(13) 0.0026(11) 0.0111(11) -0.0011(13)
O17 0.0333(18) 0.0244(18) 0.0333(15) -0.0111(14) 0.0030(14) 0.0046(15)
O18 0.0246(16) 0.0263(18) 0.0204(13) -0.0033(12) 0.0089(12) -0.0055(14)
C19 0.021(2) 0.045(3) 0.027(2) -0.0068(19) 0.0025(18) 0.011(2)
C20 0.021(2) 0.034(3) 0.0297(19) -0.0037(19) 0.0066(17) 0.003(2)
Co2 0.0195(3) 0.0147(3) 0.0222(2) -0.00321(19) 0.0097(2) -0.0031(2)
O21 0.0184(15) 0.0163(15) 0.0268(13) -0.0063(11) 0.0053(12) -0.0011(12)
C22 0.020(2) 0.021(2) 0.0141(17) 0.0048(16) 0.0014(16) 0.0006(18)
C23 0.023(2) 0.023(2) 0.0206(18) 0.0023(16) 0.0005(16) 0.0066(18)
N24 0.0164(17) 0.028(2) 0.0376(17) -0.0073(15) 0.0096(14) -0.0053(15)
C25 0.0178(19) 0.028(2) 0.0208(16) 0.0007(18) 0.0004(14) -0.0009(19)
C26 0.030(2) 0.036(3) 0.0187(18) -0.0072(17) -0.0044(17) 0.004(2)
N27 0.0171(18) 0.0195(19) 0.0187(14) -0.0038(13) 0.0078(13) -0.0002(15)
C28 0.024(2) 0.014(2) 0.032(2) -0.0067(16) 0.0018(17) -0.0043(17)
C29 0.023(2) 0.018(2) 0.0273(19) 0.0075(16) 0.0041(17) -0.0027(18)
N30 0.025(2) 0.0165(19) 0.0171(15) -0.0020(13) 0.0091(14) -0.0030(15)
C31 0.026(2) 0.034(2) 0.0196(18) 0.0047(17) -0.0062(17) -0.009(2)
C32 0.017(2) 0.020(2) 0.030(2) 0.0097(17) -0.0044(17) 0.0010(17)
N33 0.0252(19) 0.0145(19) 0.0258(16) 0.0019(13) 0.0105(14) 0.0036(15)
C34 0.019(2) 0.034(3) 0.035(2) 0.0080(19) 0.0034(17) -0.001(2)
C35 0.018(2) 0.015(2) 0.0152(15) -0.0085(14) 0.0049(15) -0.0050(16)
O36 0.0171(15) 0.0183(15) 0.0264(12) 0.0023(11) 0.0063(11) 0.0010(12)
O37 0.0272(17) 0.0187(17) 0.0303(14) -0.0079(13) 0.0042(13) 0.0024(14)
O38 0.0343(17) 0.0210(17) 0.0174(12) -0.0020(11) 0.0110(12) -0.0091(14)
C39 0.024(3) 0.044(3) 0.031(2) -0.007(2) 0.0089(19) 0.002(2)
C40 0.018(2) 0.043(3) 0.0304(18) -0.006(2) 0.0055(16) 0.001(2)
Cl1 0.0272(6) 0.0324(6) 0.0220(4) 0.0008(4) 0.0056(4) 0.0015(4)
Cl2 0.0348(6) 0.0328(7) 0.0275(4) 0.0023(4) 0.0103(4) -0.0041(5)
O100 0.0285(19) 0.046(2) 0.0438(17) 0.0121(16) 0.0018(15) -0.0037(16)
O200 0.034(2) 0.039(2) 0.0355(16) 0.0091(15) 0.0056(15) 0.0013(16)
O300 0.049(2) 0.032(2) 0.0416(17) -0.0141(15) 0.0228(16) -0.0075(17)
O400 0.052(3) 0.044(3) 0.054(2) -0.0113(18) 0.0200(18) 0.002(2)

_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 N24 1.884(3) . ?
Co1 N33 1.903(3) . ?
Co1 O21 1.905(3) . ?
Co1 O36 1.910(3) . ?
Co1 N30 1.932(3) . ?
Co1 N27 1.968(3) . ?
O1 C2 1.288(5) . ?
O1 Co2 1.910(3) . ?
C2 O17 1.241(5) . ?
C2 C3 1.518(6) . ?
C3 N4 1.414(5) . ?
C3 C19 1.489(6) . ?
C3 H3 0.9800 . ?
N4 C5 1.462(5) . ?
N4 Co2 1.917(4) . ?
N4 H4 0.8201(11) . ?
C5 C6 1.517(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N7 1.492(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N7 C8 1.506(6) . ?
N7 Co2 1.943(3) . ?
N7 H7 0.9100 . ?
C8 C9 1.506(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N10 1.489(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N10 C11 1.489(5) . ?
N10 Co2 1.951(4) . ?
N10 H10 0.9100 . ?
C11 C12 1.517(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N13 1.446(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N13 C14 1.289(5) . ?
N13 Co2 1.904(3) . ?
C14 C20 1.487(5) . ?
C14 C15 1.540(6) . ?
C15 O18 1.226(5) . ?
C15 O16 1.277(5) . ?
O16 Co2 1.914(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O21 C22 1.306(5) . ?
C22 O37 1.208(5) . ?
C22 C23 1.520(6) . ?
C23 N24 1.299(5) . ?
C23 C39 1.480(6) . ?
N24 C25 1.445(5) . ?
C25 C26 1.514(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N27 1.500(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N27 C28 1.466(5) . ?
N27 H27 0.9100 . ?
C28 C29 1.526(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N30 1.486(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
N30 C31 1.506(5) . ?
N30 H30 0.9100 . ?
C31 C32 1.518(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N33 1.473(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N33 C34 1.438(5) . ?
N33 H33 0.8200(10) . ?
C34 C40 1.490(5) . ?
C34 C35 1.514(6) . ?
C34 H34 0.9800 . ?
C35 O38 1.241(5) . ?
C35 O36 1.286(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O100 H100 0.8600(11) . ?
O100 H101 0.8599(10) . ?
O200 H200 0.8599(10) . ?
O200 H201 0.8600(11) . ?
O300 H300 0.8600(11) . ?
O300 H301 0.8600(10) . ?
O400 H400 0.8600(10) . ?
O400 H401 0.8600(11) . ?

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
N24 Co1 N33 174.71(16) . . ?
N24 Co1 O21 83.89(13) . . ?
N33 Co1 O21 91.27(13) . . ?
N24 Co1 O36 93.57(14) . . ?
N33 Co1 O36 84.32(13) . . ?
O21 Co1 O36 90.59(12) . . ?
N24 Co1 N30 95.58(15) . . ?
N33 Co1 N30 86.74(14) . . ?
O21 Co1 N30 92.39(12) . . ?
O36 Co1 N30 170.64(14) . . ?
N24 Co1 N27 85.81(14) . . ?
N33 Co1 N27 99.08(14) . . ?
O21 Co1 N27 169.58(13) . . ?
O36 Co1 N27 91.65(12) . . ?
N30 Co1 N27 87.01(14) . . ?
C2 O1 Co2 114.3(3) . . ?
O17 C2 O1 124.0(4) . . ?
O17 C2 C3 120.4(4) . . ?
O1 C2 C3 115.6(4) . . ?
N4 C3 C19 117.8(3) . . ?
N4 C3 C2 108.4(4) . . ?
C19 C3 C2 118.4(4) . . ?
N4 C3 H3 103.3 . . ?
C19 C3 H3 103.3 . . ?
C2 C3 H3 103.3 . . ?
C3 N4 C5 122.7(3) . . ?
C3 N4 Co2 110.9(3) . . ?
C5 N4 Co2 113.0(3) . . ?
C3 N4 H4 102(3) . . ?
C5 N4 H4 101(3) . . ?
Co2 N4 H4 104(3) . . ?
N4 C5 C6 105.0(3) . . ?
N4 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
N4 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.8 . . ?
N7 C6 C5 111.2(3) . . ?
N7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 N7 C8 114.4(4) . . ?
C6 N7 Co2 108.1(3) . . ?
C8 N7 Co2 109.2(2) . . ?
C6 N7 H7 108.3 . . ?
C8 N7 H7 108.3 . . ?
Co2 N7 H7 108.3 . . ?
N7 C8 C9 107.8(4) . . ?
N7 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N7 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
N10 C9 C8 109.6(3) . . ?
N10 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N10 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 N10 C9 115.2(4) . . ?
C11 N10 Co2 107.1(3) . . ?
C9 N10 Co2 109.6(2) . . ?
C11 N10 H10 108.3 . . ?
C9 N10 H10 108.3 . . ?
Co2 N10 H10 108.3 . . ?
N10 C11 C12 110.3(3) . . ?
N10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N13 C12 C11 105.6(4) . . ?
N13 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
N13 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C14 N13 C12 128.2(4) . . ?
C14 N13 Co2 114.7(3) . . ?
C12 N13 Co2 115.6(3) . . ?
N13 C14 C20 125.6(4) . . ?
N13 C14 C15 112.5(4) . . ?
C20 C14 C15 119.3(4) . . ?
O18 C15 O16 126.3(4) . . ?
O18 C15 C14 119.7(4) . . ?
O16 C15 C14 113.9(3) . . ?
C15 O16 Co2 114.2(2) . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N13 Co2 O1 92.52(14) . . ?
N13 Co2 O16 84.00(13) . . ?
O1 Co2 O16 90.35(12) . . ?
N13 Co2 N4 174.37(17) . . ?
O1 Co2 N4 84.36(13) . . ?
O16 Co2 N4 91.32(14) . . ?
N13 Co2 N7 96.61(15) . . ?
O1 Co2 N7 170.81(14) . . ?
O16 Co2 N7 91.68(12) . . ?
N4 Co2 N7 86.62(15) . . ?
N13 Co2 N10 85.59(14) . . ?
O1 Co2 N10 92.32(13) . . ?
O16 Co2 N10 169.35(14) . . ?
N4 Co2 N10 99.19(15) . . ?
N7 Co2 N10 87.32(14) . . ?
C22 O21 Co1 114.3(3) . . ?
O37 C22 O21 124.7(4) . . ?
O37 C22 C23 122.0(4) . . ?
O21 C22 C23 113.3(4) . . ?
N24 C23 C39 125.6(4) . . ?
N24 C23 C22 112.3(4) . . ?
C39 C23 C22 120.4(4) . . ?
C23 N24 C25 127.4(4) . . ?
C23 N24 Co1 115.8(3) . . ?
C25 N24 Co1 116.1(3) . . ?
N24 C25 C26 106.3(3) . . ?
N24 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
N24 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
N27 C26 C25 110.0(3) . . ?
N27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 N27 C26 115.3(3) . . ?
C28 N27 Co1 110.0(2) . . ?
C26 N27 Co1 106.1(3) . . ?
C28 N27 H27 108.4 . . ?
C26 N27 H27 108.4 . . ?
Co1 N27 H27 108.4 . . ?
N27 C28 C29 109.5(3) . . ?
N27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
N27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N30 C29 C28 108.4(3) . . ?
N30 C29 H29A 110.0 . . ?
C28 C29 H29A 110.0 . . ?
N30 C29 H29B 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C29 N30 C31 114.9(3) . . ?
C29 N30 Co1 109.8(2) . . ?
C31 N30 Co1 108.8(3) . . ?
C29 N30 H30 107.7 . . ?
C31 N30 H30 107.7 . . ?
Co1 N30 H30 107.7 . . ?
N30 C31 C32 108.9(3) . . ?
N30 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
N30 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N33 C32 C31 105.4(3) . . ?
N33 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
N33 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C34 N33 C32 121.5(3) . . ?
C34 N33 Co1 111.0(2) . . ?
C32 N33 Co1 112.6(2) . . ?
C34 N33 H33 101(3) . . ?
C32 N33 H33 102(3) . . ?
Co1 N33 H33 107(3) . . ?
N33 C34 C40 117.3(3) . . ?
N33 C34 C35 107.6(3) . . ?
C40 C34 C35 117.7(4) . . ?
N33 C34 H34 104.2 . . ?
C40 C34 H34 104.2 . . ?
C35 C34 H34 104.2 . . ?
O38 C35 O36 123.8(4) . . ?
O38 C35 C34 119.7(4) . . ?
O36 C35 C34 116.4(3) . . ?
C35 O36 Co1 114.1(2) . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H100 O100 H101 103(5) . . ?
H200 O200 H201 111(5) . . ?
H300 O300 H301 104(5) . . ?
H400 O400 H401 119(6) . . ?

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
O400 H400 O100 0.8600(10) 1.997(18) 2.837(6) 165(6) 2_656
N4 H4 O300 0.8201(11) 2.185(17) 2.965(5) 159(4) 2_656
N33 H33 Cl1 0.8200(10) 2.644(17) 3.401(3) 154(3) 1_455
O300 H301 O37 0.8600(10) 2.050(8) 2.905(4) 173(5) .
O400 H401 O17 0.8600(11) 2.14(3) 2.922(5) 151(5) 1_554
O300 H300 O200 0.8600(11) 2.02(2) 2.809(5) 152(5) 2_646
O200 H200 Cl1 0.8599(10) 2.299(16) 3.126(3) 161(4) 2_656
O200 H201 Cl2 0.8600(11) 2.296(13) 3.137(4) 166(5) 1_565
O100 H100 Cl2 0.8600(11) 2.294(11) 3.140(3) 168(4) .
O100 H101 Cl1 0.8599(10) 2.313(7) 3.170(4) 174(5) 2_646
N30 H30 Cl2 0.91 2.30 3.186(3) 165.7 2_656
N27 H27 O18 0.91 2.07 2.885(4) 148.8 1_455
N10 H10 Cl1 0.91 2.32 3.185(4) 158.3 1_556
N7 H7 O38 0.91 1.97 2.846(4) 160.3 1_655

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.061

# END OF CIF

# Attachment '- [Co(A2trien)]2Cl_majorisomer.cif'

data_swca
_database_code_depnum_ccdc_archive 'CCDC 843807'
#TrackingRef '- [Co(A2trien)]2Cl_majorisomer.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H24 Co N4 O4, 2 (H2 O), Cl'
_chemical_formula_sum            'C12 H28 Cl Co N4 O6'
_chemical_formula_weight         418.76

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   10.2882(17)
_cell_length_b                   12.738(2)
_cell_length_c                   13.267(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.273(6)
_cell_angle_gamma                90.00
_cell_volume                     1728.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2724
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      32.59
_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   'APEXII V1.0-27 (Bruker, 2004) '

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8126
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2963
_reflns_number_gt                2146
_reflns_threshold_expression     I>2\s(I)

_iucr_refine_instructions_details 
;
TITL SWCar in P2(1)/c
CELL 0.71073 10.2882 12.7378 13.2670 90.000 96.273 90.000
ZERR 4.00 0.0017 0.0021 0.0023 0.000 0.006 0.000
LATT 1
SYMM -x, y+1/2, -z+1/2
SFAC C H N O Co Cl
UNIT 48 112 16 24 4 4
omit 1 0 0
OMIT -2 50.1
omit -5 2 3
omit -8 1 8
omit -7 2 4
L.S. 4
ACTA 50.1
BOND $H
FMAP 2
PLAN 20
htab
DFIX 0.84 O10 H130 O10 H140
DFIX 0.84 O11 H110 O11 H120
WGHT 0.065200
FVAR 0.17928
MOLE 1
CO1 5 0.624109 0.509570 0.755424 11.00000 0.01233 0.01149 =
0.01278 0.00024 -0.00001 -0.00020
O4 4 0.687451 0.270945 0.582126 11.00000 0.02156 0.01709 =
0.02360 -0.00311 0.00285 0.00352
O2 4 0.409541 0.399803 0.957200 11.00000 0.02123 0.01884 =
0.01857 -0.00080 0.00116 -0.00366
O3 4 0.590058 0.397016 0.660845 11.00000 0.01302 0.01493 =
0.01603 -0.00249 0.00071 0.00045
C3 1 0.935529 0.315397 0.698416 11.00000 0.01944 0.02122 =
0.02513 -0.00180 -0.00184 0.00655
AFIX 137
H3A 2 1.015492 0.351588 0.720334 11.00000 -1.50000
H3B 2 0.944086 0.279655 0.635778 11.00000 -1.50000
H3C 2 0.917386 0.265242 0.749047 11.00000 -1.50000
AFIX 0
N3 3 0.691901 0.621010 0.850643 11.00000 0.01652 0.01646 =
0.01648 -0.00300 0.00194 -0.00410
H3 2 0.648827 0.627816 0.901853 11.00000 -1.50000
N2 3 0.648063 0.611225 0.647344 11.00000 0.01737 0.01662 =
0.01412 0.00053 0.00155 0.00084
H2 2 0.687978 0.581173 0.602513 11.00000 -1.50000
N1 3 0.440776 0.547304 0.735843 11.00000 0.01567 0.01108 =
0.01742 -0.00255 -0.00066 0.00003
H1 2 0.405891 0.495113 0.698220 11.00000 -1.50000
N4 3 0.796197 0.448117 0.776912 11.00000 0.01193 0.01478 =
0.01321 0.00031 0.00011 -0.00189
H4 2 0.787681 0.399992 0.823994 11.00000 -1.50000
C10 1 0.240740 0.528782 0.824315 11.00000 0.01680 0.02852 =
0.02204 0.00235 0.00033 0.00274
AFIX 137
H10A 2 0.201982 0.586717 0.785685 11.00000 -1.50000
H10B 2 0.210762 0.528557 0.890346 11.00000 -1.50000
H10C 2 0.216005 0.464208 0.790146 11.00000 -1.50000
AFIX 0
C5 1 0.822214 0.584011 0.898673 11.00000 0.01566 0.02094 =
0.01859 -0.00237 -0.00203 -0.00385
AFIX 23
H5A 2 0.810114 0.538805 0.955741 11.00000 -1.20000
H5B 2 0.874201 0.643893 0.923915 11.00000 -1.20000
AFIX 0
C7 1 0.727090 0.702438 0.688767 11.00000 0.02281 0.01669 =
0.02205 0.00147 -0.00173 -0.00244
AFIX 23
H7A 2 0.705919 0.763948 0.647077 11.00000 -1.20000
H7B 2 0.819469 0.687482 0.688302 11.00000 -1.20000
AFIX 0
C6 1 0.696832 0.723309 0.797350 11.00000 0.01879 0.01374 =
0.02725 -0.00239 -0.00041 -0.00596
AFIX 23
H6A 2 0.764126 0.767541 0.832230 11.00000 -1.20000
H6B 2 0.613554 0.759172 0.796564 11.00000 -1.20000
AFIX 0
C4 1 0.893736 0.524429 0.822912 11.00000 0.01382 0.02005 =
0.02010 0.00317 -0.00359 -0.00243
AFIX 23
H4A 2 0.921689 0.571394 0.771913 11.00000 -1.20000
H4B 2 0.969716 0.488651 0.856470 11.00000 -1.20000
AFIX 0
C8 1 0.514642 0.641799 0.597792 11.00000 0.01821 0.01484 =
0.01691 0.00456 -0.00197 0.00133
AFIX 23
H8A 2 0.484521 0.590668 0.546285 11.00000 -1.20000
H8B 2 0.519070 0.709759 0.565357 11.00000 -1.20000
AFIX 0
C9 1 0.420464 0.646526 0.677423 11.00000 0.01539 0.01514 =
0.02252 0.00236 -0.00215 0.00341
AFIX 23
H9A 2 0.439001 0.706788 0.721347 11.00000 -1.20000
H9B 2 0.331022 0.651491 0.645980 11.00000 -1.20000
AFIX 0
C11 1 0.387928 0.539589 0.834974 11.00000 0.02176 0.01367 =
0.01559 -0.00275 -0.00167 -0.00213
AFIX 13
H11 2 0.411618 0.603675 0.873547 11.00000 -1.20000
AFIX 0
C2 1 0.823436 0.394564 0.682629 11.00000 0.01431 0.02041 =
0.01386 0.00395 0.00443 0.00089
AFIX 13
H2A 2 0.848684 0.448485 0.635805 11.00000 -1.20000
AFIX 0
C1 1 0.693947 0.348026 0.636833 11.00000 0.01984 0.01400 =
0.01008 0.00241 0.00203 0.00104
C12 1 0.459557 0.446160 0.890555 11.00000 0.01300 0.01540 =
0.01150 -0.00814 -0.00128 -0.00143
O1 4 0.572465 0.424785 0.862996 11.00000 0.01578 0.01653 =
0.01539 0.00011 0.00355 0.00107
CL1 6 0.222678 0.050328 0.054533 11.00000 0.02261 0.02098 =
0.01606 -0.00058 -0.00048 -0.00115
O10 4 0.140264 0.682961 0.048392 11.00000 0.03036 0.02540 =
0.02912 0.00694 0.00989 0.00281
H130 2 0.187311 0.699211 0.003115 11.00000 -1.50000
H140 2 0.100893 0.737924 0.060350 11.00000 -1.50000
O11 4 0.019219 0.872345 0.092026 11.00000 0.02827 0.02855 =
0.03533 0.00725 -0.00045 0.00218
H110 2 0.071153 0.921702 0.086883 11.00000 -1.50000
H120 2 -0.055290 0.879892 0.062653 11.00000 -1.50000
HKLF 4 1 1 0 0 0 1 0 0 0 1

REM SWCar in P2(1)/c
REM R1 = 0.0480 for 2161 Fo > 4sig(Fo) and 0.0722 for all 2983 data
REM 243 parameters refined using 4 restraints

END
;
_computing_data_collection       'APEXII V1.0-27 (Bruker 2004)'
_computing_cell_refinement       'APEXII V1.0-27'
_computing_data_reduction        'APEXII V1.0-27'
_computing_structure_solution    'APEXII V1.0-27'
_computing_structure_refinement  'APEXII V1.0-27'
_computing_molecular_graphics    
;
Ortep-3 for windows, V1.08 (Farrugia, 1997). Mercury, V1.4, (Bruno et al., 2002)
;
_computing_publication_material  'enCIFER, V1.1 (Allen et al., 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^)+(0.0704P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2963
_refine_ls_number_parameters     243
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_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 0.62411(5) 0.50957(4) 0.75542(4) 0.01230(18) Uani 1 1 d . . .
O4 O 0.6875(3) 0.2709(2) 0.5821(2) 0.0207(7) Uani 1 1 d . . .
O2 O 0.4095(3) 0.3998(2) 0.9572(2) 0.0196(7) Uani 1 1 d . . .
O3 O 0.5901(3) 0.3970(2) 0.66084(19) 0.0147(6) Uani 1 1 d . . .
C3 C 0.9355(4) 0.3154(3) 0.6984(3) 0.0222(10) Uani 1 1 d . . .
H3A H 1.0155 0.3516 0.7203 0.033 Uiso 1 1 calc R . .
H3B H 0.9441 0.2797 0.6358 0.033 Uiso 1 1 calc R . .
H3C H 0.9174 0.2652 0.7490 0.033 Uiso 1 1 calc R . .
N3 N 0.6919(4) 0.6210(3) 0.8506(3) 0.0165(8) Uani 1 1 d . . .
H3 H 0.649(5) 0.628(4) 0.902(4) 0.025 Uiso 1 1 d . . .
N2 N 0.6481(4) 0.6112(3) 0.6473(3) 0.0161(8) Uani 1 1 d . . .
H2 H 0.688(5) 0.581(4) 0.603(3) 0.024 Uiso 1 1 d . . .
N1 N 0.4408(3) 0.5473(3) 0.7358(3) 0.0149(7) Uani 1 1 d . . .
H1 H 0.406(5) 0.495(4) 0.698(3) 0.022 Uiso 1 1 d . . .
N4 N 0.7962(3) 0.4481(3) 0.7769(2) 0.0134(7) Uani 1 1 d . . .
H4 H 0.788(5) 0.400(4) 0.824(3) 0.020 Uiso 1 1 d . . .
C10 C 0.2407(4) 0.5288(4) 0.8243(3) 0.0226(10) Uani 1 1 d . . .
H10A H 0.2020 0.5867 0.7857 0.034 Uiso 1 1 calc R . .
H10B H 0.2108 0.5286 0.8903 0.034 Uiso 1 1 calc R . .
H10C H 0.2160 0.4642 0.7901 0.034 Uiso 1 1 calc R . .
C5 C 0.8222(4) 0.5840(3) 0.8987(3) 0.0187(9) Uani 1 1 d . . .
H5A H 0.8101 0.5388 0.9557 0.022 Uiso 1 1 calc R . .
H5B H 0.8742 0.6439 0.9239 0.022 Uiso 1 1 calc R . .
C7 C 0.7271(4) 0.7024(3) 0.6888(3) 0.0208(10) Uani 1 1 d . . .
H7A H 0.7059 0.7639 0.6471 0.025 Uiso 1 1 calc R . .
H7B H 0.8195 0.6875 0.6883 0.025 Uiso 1 1 calc R . .
C6 C 0.6968(4) 0.7233(3) 0.7974(3) 0.0201(10) Uani 1 1 d . . .
H6A H 0.7641 0.7675 0.8322 0.024 Uiso 1 1 calc R . .
H6B H 0.6136 0.7592 0.7966 0.024 Uiso 1 1 calc R . .
C4 C 0.8937(4) 0.5244(3) 0.8229(3) 0.0184(9) Uani 1 1 d . . .
H4A H 0.9217 0.5714 0.7719 0.022 Uiso 1 1 calc R . .
H4B H 0.9697 0.4887 0.8565 0.022 Uiso 1 1 calc R . .
C8 C 0.5146(4) 0.6418(3) 0.5978(3) 0.0169(9) Uani 1 1 d . . .
H8A H 0.4845 0.5907 0.5463 0.020 Uiso 1 1 calc R . .
H8B H 0.5191 0.7098 0.5654 0.020 Uiso 1 1 calc R . .
C9 C 0.4205(4) 0.6465(3) 0.6774(3) 0.0180(9) Uani 1 1 d . . .
H9A H 0.4390 0.7068 0.7213 0.022 Uiso 1 1 calc R . .
H9B H 0.3310 0.6515 0.6460 0.022 Uiso 1 1 calc R . .
C11 C 0.3879(4) 0.5396(3) 0.8350(3) 0.0173(9) Uani 1 1 d . . .
H11 H 0.4116 0.6037 0.8735 0.021 Uiso 1 1 calc R . .
C2 C 0.8234(4) 0.3946(3) 0.6826(3) 0.0160(9) Uani 1 1 d . . .
H2A H 0.8487 0.4485 0.6358 0.019 Uiso 1 1 calc R . .
C1 C 0.6939(4) 0.3480(3) 0.6368(3) 0.0146(9) Uani 1 1 d . . .
C12 C 0.4596(4) 0.4462(3) 0.8906(3) 0.0135(9) Uani 1 1 d . . .
O1 O 0.5725(3) 0.4248(2) 0.8630(2) 0.0158(6) Uani 1 1 d . . .
Cl1 Cl 0.22268(11) 0.05033(8) 0.05453(7) 0.0201(3) Uani 1 1 d . . .
O10 O 0.1403(4) 0.6830(3) 0.0484(2) 0.0278(8) Uani 1 1 d D . .
H130 H 0.187(5) 0.699(4) 0.003(3) 0.042 Uiso 1 1 d D . .
H140 H 0.101(5) 0.738(3) 0.060(4) 0.042 Uiso 1 1 d D . .
O11 O 0.0192(4) 0.8723(3) 0.0920(3) 0.0310(8) Uani 1 1 d D . .
H110 H 0.071(5) 0.922(3) 0.087(4) 0.047 Uiso 1 1 d D . .
H120 H -0.055(3) 0.880(5) 0.063(4) 0.047 Uiso 1 1 d D . .

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 0.0123(3) 0.0115(3) 0.0128(3) 0.0002(2) 0.0000(2) -0.0002(2)
O4 0.0216(18) 0.0171(16) 0.0236(16) -0.0031(13) 0.0028(13) 0.0035(13)
O2 0.0212(17) 0.0188(16) 0.0186(15) -0.0008(12) 0.0012(13) -0.0037(13)
O3 0.0130(15) 0.0149(14) 0.0160(14) -0.0025(11) 0.0007(12) 0.0005(12)
C3 0.019(2) 0.021(2) 0.025(2) -0.0018(18) -0.0018(19) 0.0066(19)
N3 0.017(2) 0.0165(19) 0.0165(17) -0.0030(14) 0.0019(15) -0.0041(15)
N2 0.017(2) 0.0166(18) 0.0141(17) 0.0005(14) 0.0015(15) 0.0008(15)
N1 0.016(2) 0.0111(17) 0.0174(17) -0.0025(14) -0.0007(15) 0.0000(14)
N4 0.0119(19) 0.0148(17) 0.0132(17) 0.0003(14) 0.0001(14) -0.0019(14)
C10 0.017(2) 0.029(3) 0.022(2) 0.0023(18) 0.0003(19) 0.0027(19)
C5 0.016(2) 0.021(2) 0.019(2) -0.0024(17) -0.0020(18) -0.0038(18)
C7 0.023(3) 0.017(2) 0.022(2) 0.0015(17) -0.0017(19) -0.0024(19)
C6 0.019(2) 0.014(2) 0.027(2) -0.0024(18) -0.0004(19) -0.0060(18)
C4 0.014(2) 0.020(2) 0.020(2) 0.0032(17) -0.0036(18) -0.0024(17)
C8 0.018(2) 0.015(2) 0.017(2) 0.0046(16) -0.0020(18) 0.0013(17)
C9 0.015(2) 0.015(2) 0.023(2) 0.0024(17) -0.0021(18) 0.0034(17)
C11 0.022(2) 0.014(2) 0.016(2) -0.0027(16) -0.0017(18) -0.0021(17)
C2 0.014(2) 0.020(2) 0.014(2) 0.0040(16) 0.0044(17) 0.0009(18)
C1 0.020(2) 0.014(2) 0.0101(18) 0.0024(16) 0.0020(17) 0.0010(17)
C12 0.013(2) 0.015(2) 0.0115(19) -0.0081(16) -0.0013(17) -0.0014(17)
O1 0.0158(17) 0.0165(15) 0.0154(14) 0.0001(11) 0.0035(12) 0.0011(12)
Cl1 0.0226(6) 0.0210(5) 0.0161(5) -0.0006(4) -0.0005(4) -0.0011(4)
O10 0.030(2) 0.0254(18) 0.0291(18) 0.0069(14) 0.0099(15) 0.0028(15)
O11 0.028(2) 0.0285(19) 0.0353(19) 0.0073(16) -0.0004(16) 0.0022(16)

_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 1.911(3) . ?
Co1 O3 1.912(3) . ?
Co1 N4 1.928(4) . ?
Co1 N1 1.936(4) . ?
Co1 N2 1.967(3) . ?
Co1 N3 1.976(3) . ?
O4 C1 1.218(5) . ?
O2 C12 1.223(5) . ?
O3 C1 1.307(5) . ?
C3 C2 1.529(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N3 C6 1.486(5) . ?
N3 C5 1.496(5) . ?
N3 H3 0.86(5) . ?
N2 C7 1.488(5) . ?
N2 C8 1.507(5) . ?
N2 H2 0.85(5) . ?
N1 C11 1.480(5) . ?
N1 C9 1.485(5) . ?
N1 H1 0.88(5) . ?
N4 C2 1.478(5) . ?
N4 C4 1.480(5) . ?
N4 H4 0.89(5) . ?
C10 C11 1.512(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 C4 1.513(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C6 1.530(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 C9 1.511(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.544(6) . ?
C11 H11 0.9800 . ?
C2 C1 1.523(6) . ?
C2 H2A 0.9800 . ?
C12 O1 1.285(5) . ?
O10 H130 0.84(2) . ?
O10 H140 0.83(2) . ?
O11 H110 0.83(2) . ?
O11 H120 0.83(2) . ?

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 O3 91.17(12) . . ?
O1 Co1 N4 89.19(13) . . ?
O3 Co1 N4 83.80(13) . . ?
O1 Co1 N1 83.93(13) . . ?
O3 Co1 N1 89.55(14) . . ?
N4 Co1 N1 170.34(15) . . ?
O1 Co1 N2 169.59(14) . . ?
O3 Co1 N2 92.51(13) . . ?
N4 Co1 N2 100.88(15) . . ?
N1 Co1 N2 86.36(15) . . ?
O1 Co1 N3 92.07(14) . . ?
O3 Co1 N3 169.95(14) . . ?
N4 Co1 N3 86.72(15) . . ?
N1 Co1 N3 100.26(15) . . ?
N2 Co1 N3 85.96(15) . . ?
C1 O3 Co1 115.0(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 N3 C5 113.8(3) . . ?
C6 N3 Co1 110.7(3) . . ?
C5 N3 Co1 106.5(3) . . ?
C6 N3 H3 110(3) . . ?
C5 N3 H3 102(3) . . ?
Co1 N3 H3 114(3) . . ?
C7 N2 C8 113.2(3) . . ?
C7 N2 Co1 110.6(2) . . ?
C8 N2 Co1 107.9(3) . . ?
C7 N2 H2 109(3) . . ?
C8 N2 H2 107(3) . . ?
Co1 N2 H2 109(3) . . ?
C11 N1 C9 118.4(3) . . ?
C11 N1 Co1 108.1(3) . . ?
C9 N1 Co1 111.1(3) . . ?
C11 N1 H1 107(3) . . ?
C9 N1 H1 109(3) . . ?
Co1 N1 H1 103(3) . . ?
C2 N4 C4 118.0(3) . . ?
C2 N4 Co1 108.5(2) . . ?
C4 N4 Co1 111.4(3) . . ?
C2 N4 H4 109(3) . . ?
C4 N4 H4 106(3) . . ?
Co1 N4 H4 103(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C5 C4 110.7(3) . . ?
N3 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 C7 C6 108.9(3) . . ?
N2 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N3 C6 C7 108.5(4) . . ?
N3 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
N3 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N4 C4 C5 104.3(3) . . ?
N4 C4 H4A 110.9 . . ?
C5 C4 H4A 110.9 . . ?
N4 C4 H4B 110.9 . . ?
C5 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
N2 C8 C9 109.2(3) . . ?
N2 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 C8 105.5(3) . . ?
N1 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
N1 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
N1 C11 C10 112.6(3) . . ?
N1 C11 C12 105.8(3) . . ?
C10 C11 C12 113.3(4) . . ?
N1 C11 H11 108.3 . . ?
C10 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
N4 C2 C1 106.2(3) . . ?
N4 C2 C3 113.5(3) . . ?
C1 C2 C3 114.3(3) . . ?
N4 C2 H2A 107.5 . . ?
C1 C2 H2A 107.5 . . ?
C3 C2 H2A 107.5 . . ?
O4 C1 O3 122.5(4) . . ?
O4 C1 C2 122.7(4) . . ?
O3 C1 C2 114.8(3) . . ?
O2 C12 O1 124.7(4) . . ?
O2 C12 C11 120.1(4) . . ?
O1 C12 C11 115.3(3) . . ?
C12 O1 Co1 115.3(3) . . ?
H130 O10 H140 105(5) . . ?
H110 O11 H120 116(6) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.108

#end of cif
# Attachment '- [Co(A2trien)]2Cl_minorisomer.cif'

data_swcc
_database_code_depnum_ccdc_archive 'CCDC 843808'
#TrackingRef '- [Co(A2trien)]2Cl_minorisomer.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H24 Co N4 O4, 2 (H2 O), Cl'
_chemical_formula_sum            'C12 H28 Cl Co N4 O6'
_chemical_formula_weight         418.76

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'
Cl Cl 0.1484 0.1585 '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   P2(1)/n
_symmetry_space_group_name_HALL  '-P 2yn'

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

_cell_length_a                   7.5702(12)
_cell_length_b                   21.160(3)
_cell_length_c                   12.3205(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.930(8)
_cell_angle_gamma                90.00
_cell_volume                     1959.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8944
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      20.19
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_max          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657856
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'APEXII V1.0-27 (Bruker, 2004) '

_exptl_special_details           
;
The data was poor due to icing on the crystal. The hydrogens of the
amine groups were found in the elctron density map and constrained to
fixed distances (0.94\A). Solvent waters were refined
isotropically, the hydrogens were found in the electron difference map
but both the O-H distances (0.88\A) and H-O-H angles (H-H d=1.44\A)
were constrained.
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31973
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3456
_reflns_number_gt                2405
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEXII V1.0-27 (Bruker 2004)'
_computing_cell_refinement       'APEXII V1.0-27'
_computing_data_reduction        'APEXII V1.0-27'
_computing_structure_solution    'APEXII V1.0-27'
_computing_structure_refinement  'APEXII V1.0-27'
_computing_molecular_graphics    
;
Mercury, V1.4, (Bruno et al., 2002)
;
_computing_publication_material  ?

_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.
;
_iucr_refine_instructions_details 
;
TITL swcc in P2(1)/n
CELL 0.71073 7.5702 21.1600 12.3205 90.000 96.930 90.000
ZERR 4.00 0.0012 0.0030 0.0019 0.000 0.008 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N O Cl Co
UNIT 48 112 16 24 4 4
OMIT 0 2 0
OMIT 0 4 0
OMIT -2 50.1
L.S. 20
ACTA
BOND $H
FMAP 2
PLAN 20
DAMP 1000
htab
DANG 1.44 0.001 H100 H101
DANG 1.44 0.001 H110 H111
DANG 1.44 0.001 H120 H121
DFIX 0.88 H13C N13
DFIX 0.88 H10C N10
DFIX 0.88 H11C N11
DFIX 0.88 0.0001 H100 O100
DFIX 0.88 0.0001 H101 O100
DFIX 0.88 0.0001 H110 O110
DFIX 0.88 0.0001 H111 O110
DFIX 0.88 0.0001 H120 O120
DFIX 0.88 0.0001 H121 O120
DFIX 0.88 0.00001 H130 O130
DFIX 0.88 0.00001 H131 O130
TEMP -155.000
WGHT 0.095400 47.108299
FVAR 0.53884
MOLE 14
CO1 6 0.639694 0.272293 0.809082 11.00000 0.02390 0.04624 =
0.02356 0.00080 0.00360 -0.00058
CL1 5 0.601171 0.155293 1.144215 11.00000 0.03686 0.09735 =
0.08119 -0.02301 0.01467 -0.00641
O30 4 0.527569 0.256809 0.662896 11.00000 0.03719 0.05591 =
0.02784 0.00360 -0.00518 -0.01288
N13 3 0.713787 0.349890 0.745740 11.00000 0.01963 0.04828 =
0.03301 -0.00132 -0.01247 -0.00305
H13C 2 0.809974 0.342850 0.713153 11.00000 -1.50000
C30 1 0.511842 0.307577 0.600875 11.00000 0.03880 0.05128 =
0.02957 -0.00214 -0.00043 -0.00710
C31 1 0.573601 0.369285 0.654562 11.00000 0.02317 0.05832 =
0.02255 0.00409 -0.00048 -0.00135
AFIX 13
H31 2 0.471706 0.388221 0.687842 11.00000 -1.20000
AFIX 0
O31 4 0.446598 0.304926 0.505373 11.00000 0.06251 0.07458 =
0.03473 -0.00034 -0.00806 -0.01269
N12 3 0.752390 0.306239 0.948589 11.00000 0.07220 0.05506 =
0.02769 -0.00410 -0.01236 0.01769
AFIX 13
H12C 2 0.825161 0.275166 0.983642 11.00000 -1.20000
AFIX 0
C15 1 0.772107 0.397169 0.829446 11.00000 0.08452 0.04592 =
0.03645 -0.01255 -0.01428 -0.01155
AFIX 23
H15A 2 0.669035 0.420217 0.852423 11.00000 -1.20000
H15B 2 0.854421 0.427983 0.801854 11.00000 -1.20000
AFIX 0
C14 1 0.864693 0.359558 0.922205 11.00000 0.07256 0.06419 =
0.04043 -0.00658 -0.02552 -0.00714
AFIX 23
H14A 2 0.978986 0.343351 0.902009 11.00000 -1.20000
H14B 2 0.890840 0.387015 0.987220 11.00000 -1.20000
AFIX 0
N11 3 0.411297 0.297649 0.859034 11.00000 0.04064 0.07610 =
0.04762 0.00478 0.01946 0.00942
AFIX 13
H11C 2 0.340111 0.317998 0.802854 11.00000 -1.20000
AFIX 0
C13 1 0.610192 0.322062 1.018347 11.00000 0.10153 0.10158 =
0.04257 -0.00535 0.01711 0.02999
AFIX 23
H13A 2 0.585831 0.284669 1.062494 11.00000 -1.20000
H13B 2 0.652070 0.356616 1.069227 11.00000 -1.20000
AFIX 0
C12 1 0.451207 0.340976 0.953850 11.00000 0.06787 0.07888 =
0.11733 -0.01478 0.03079 0.02890
AFIX 23
H12A 2 0.464435 0.384687 0.927340 11.00000 -1.20000
H12B 2 0.351403 0.340370 0.998890 11.00000 -1.20000
AFIX 0
N10 3 0.587546 0.188515 0.859824 11.00000 0.04428 0.05974 =
0.03800 0.00974 0.01252 -0.00185
AFIX 13
H10C 2 0.623494 0.188533 0.934718 11.00000 -1.20000
AFIX 0
C10 1 0.395094 0.180721 0.847443 11.00000 0.02374 0.08041 =
0.05817 0.01340 0.00337 -0.01254
AFIX 23
H10A 2 0.362138 0.143121 0.888387 11.00000 -1.20000
H10B 2 0.348721 0.175225 0.769389 11.00000 -1.20000
AFIX 0
C11 1 0.321723 0.237873 0.890971 11.00000 0.04872 0.11231 =
0.07292 0.03214 0.02220 0.01266
AFIX 23
H11A 2 0.333873 0.234949 0.971725 11.00000 -1.20000
H11B 2 0.193185 0.240328 0.864349 11.00000 -1.20000
AFIX 0
O20 4 0.856341 0.235837 0.774849 11.00000 0.03225 0.05139 =
0.03476 0.00822 0.01024 -0.00187
C20 1 0.865643 0.174538 0.779251 11.00000 0.03990 0.04339 =
0.03620 0.00797 0.01088 0.00450
C21 1 0.703681 0.140758 0.812072 11.00000 0.03960 0.04340 =
0.04830 0.00001 0.00462 0.00436
AFIX 13
H21 2 0.744197 0.108903 0.869702 11.00000 -1.20000
AFIX 0
O21 4 0.994257 0.145523 0.753730 11.00000 0.06573 0.07275 =
0.06728 0.01319 0.03332 0.03089
C32 1 0.635973 0.416167 0.578268 11.00000 0.06134 0.06068 =
0.03580 0.01073 -0.00541 0.00119
AFIX 137
H32A 2 0.546620 0.420627 0.514216 11.00000 -1.50000
H32B 2 0.748514 0.401796 0.554898 11.00000 -1.50000
H32C 2 0.654016 0.457070 0.615256 11.00000 -1.50000
AFIX 0
C23 1 0.615627 0.106221 0.712251 11.00000 0.11207 0.10546 =
0.08166 -0.04426 -0.00298 -0.00922
AFIX 137
H23A 2 0.546789 0.136278 0.663568 11.00000 -1.50000
H23B 2 0.536059 0.073549 0.735038 11.00000 -1.50000
H23C 2 0.707048 0.086485 0.673547 11.00000 -1.50000
AFIX 0
Part 1
O100 4 0.609876 0.472591 0.277381 10.50000 0.08181
H100 2 0.719556 0.479665 0.307387 10.50000 -1.50000
H101 2 0.604785 0.474434 0.205716 10.50000 -1.50000
Part 2
O110 4 0.816024 0.506736 0.062530 10.66667 0.06646
H110 2 0.911031 0.492507 0.103429 10.66667 -1.50000
H111 2 0.848238 0.530138 0.009240 10.66667 -1.50000
Part 3
O120 4 0.138941 0.477031 0.561157 10.50000 0.08853
H120 2 0.087998 0.490519 0.617376 10.50000 -1.50000
H121 2 0.074172 0.446866 0.527082 10.50000 -1.50000
Part 4
O130 4 0.550335 0.489333 0.055041 10.33333 0.06018
H130 2 0.514489 0.471756 0.113312 10.33333 -1.50000
H131 2 0.656211 0.503322 0.044078 10.33333 -1.50000
Part 0
HKLF 4

REM swcc in P2(1)/n
REM R1 = 0.1291 for 2405 Fo > 4sig(Fo) and 0.1688 for all 3456 data
REM 244 parameters refined using 14 restraints

END
;

_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^)+(0.0954P)^2^+47.1083P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3456
_refine_ls_number_parameters     244
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.1291
_refine_ls_wR_factor_ref         0.3428
_refine_ls_wR_factor_gt          0.3195
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.091
_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 0.63969(14) 0.27229(5) 0.80908(9) 0.0312(3) Uani 1 1 d . . .
Cl1 Cl 0.6012(3) 0.15529(16) 1.1442(3) 0.0712(9) Uani 1 1 d . . .
O30 O 0.5276(8) 0.2568(3) 0.6629(5) 0.0411(16) Uani 1 1 d . . .
N13 N 0.7138(8) 0.3499(3) 0.7457(5) 0.0349(18) Uani 1 1 d D . .
H13C H 0.810(3) 0.343(4) 0.713(3) 0.052 Uiso 1 1 d D . .
C30 C 0.5118(12) 0.3076(5) 0.6009(7) 0.040(2) Uani 1 1 d . . .
C31 C 0.5736(11) 0.3693(4) 0.6546(6) 0.035(2) Uani 1 1 d . . .
H31 H 0.4717 0.3882 0.6878 0.042 Uiso 1 1 calc R . .
O31 O 0.4466(10) 0.3049(4) 0.5054(5) 0.058(2) Uani 1 1 d . . .
N12 N 0.7524(12) 0.3062(4) 0.9486(6) 0.053(2) Uani 1 1 d . . .
H12C H 0.8252 0.2752 0.9836 0.064 Uiso 1 1 calc R . .
C15 C 0.7721(16) 0.3972(5) 0.8294(8) 0.057(3) Uani 1 1 d . . .
H15A H 0.6690 0.4202 0.8524 0.069 Uiso 1 1 calc R . .
H15B H 0.8544 0.4280 0.8019 0.069 Uiso 1 1 calc R . .
C14 C 0.8647(16) 0.3596(5) 0.9222(8) 0.062(3) Uani 1 1 d . . .
H14A H 0.9790 0.3434 0.9020 0.074 Uiso 1 1 calc R . .
H14B H 0.8908 0.3870 0.9872 0.074 Uiso 1 1 calc R . .
N11 N 0.4113(10) 0.2976(4) 0.8590(7) 0.054(2) Uani 1 1 d D . .
H11C H 0.3401 0.3180 0.8029 0.064 Uiso 1 1 calc RD . .
C13 C 0.6102(18) 0.3221(7) 1.0183(9) 0.081(4) Uani 1 1 d . . .
H13A H 0.5858 0.2847 1.0625 0.097 Uiso 1 1 calc R . .
H13B H 0.6521 0.3566 1.0692 0.097 Uiso 1 1 calc R . .
C12 C 0.4512(17) 0.3410(7) 0.9538(12) 0.086(4) Uani 1 1 d . . .
H12A H 0.4644 0.3847 0.9273 0.104 Uiso 1 1 calc R . .
H12B H 0.3514 0.3404 0.9989 0.104 Uiso 1 1 calc R . .
N10 N 0.5875(10) 0.1885(4) 0.8598(6) 0.047(2) Uani 1 1 d D . .
H10C H 0.6235 0.1885 0.9347 0.056 Uiso 1 1 calc RD . .
C10 C 0.3951(12) 0.1807(5) 0.8474(9) 0.054(3) Uani 1 1 d . . .
H10A H 0.3621 0.1431 0.8884 0.065 Uiso 1 1 calc R . .
H10B H 0.3487 0.1752 0.7694 0.065 Uiso 1 1 calc R . .
C11 C 0.3217(16) 0.2379(6) 0.8910(10) 0.077(4) Uani 1 1 d . . .
H11A H 0.3339 0.2349 0.9717 0.092 Uiso 1 1 calc R . .
H11B H 0.1932 0.2403 0.8643 0.092 Uiso 1 1 calc R . .
O20 O 0.8563(7) 0.2358(3) 0.7748(5) 0.0390(16) Uani 1 1 d . . .
C20 C 0.8656(12) 0.1745(4) 0.7793(7) 0.039(2) Uani 1 1 d . . .
C21 C 0.7037(12) 0.1408(4) 0.8121(8) 0.044(2) Uani 1 1 d . . .
H21 H 0.7442 0.1089 0.8697 0.053 Uiso 1 1 calc R . .
O21 O 0.9943(10) 0.1455(4) 0.7537(6) 0.067(2) Uani 1 1 d . . .
C32 C 0.6360(14) 0.4162(5) 0.5783(8) 0.054(3) Uani 1 1 d . . .
H32A H 0.5466 0.4206 0.5142 0.080 Uiso 1 1 calc R . .
H32B H 0.7485 0.4018 0.5549 0.080 Uiso 1 1 calc R . .
H32C H 0.6540 0.4571 0.6153 0.080 Uiso 1 1 calc R . .
C23 C 0.616(2) 0.1062(7) 0.7123(12) 0.101(5) Uani 1 1 d . . .
H23A H 0.5468 0.1363 0.6636 0.151 Uiso 1 1 calc R . .
H23B H 0.5361 0.0735 0.7350 0.151 Uiso 1 1 calc R . .
H23C H 0.7070 0.0865 0.6735 0.151 Uiso 1 1 calc R . .
O100 O 0.609876(15) 0.47259(4) 0.277381(8) 0.082(5) Uiso 0.50 1 d PD A 1
H100 H 0.71956(3) 0.47967(6) 0.30739(6) 0.123 Uiso 0.50 1 d PD B 1
H101 H 0.60478(16) 0.47443(17) 0.205716(13) 0.123 Uiso 0.50 1 d PD C 1
O110 O 0.816024(16) 0.506736(7) 0.062530(12) 0.066(3) Uiso 0.67 1 d PD D 2
H110 H 0.91103(3) 0.49251(3) 0.10343(4) 0.100 Uiso 0.67 1 d PD E 2
H111 H 0.84824(6) 0.530138(19) 0.00924(3) 0.100 Uiso 0.67 1 d PD F 2
O120 O 0.138941(18) 0.477031(6) 0.561157(11) 0.089(5) Uiso 0.50 1 d PD G 3
H120 H 0.08800(4) 0.49052(3) 0.61738(2) 0.133 Uiso 0.50 1 d PD H 3
H121 H 0.07417(4) 0.446866(13) 0.52708(4) 0.133 Uiso 0.50 1 d PD I 3
O130 O 0.550335(1) 0.489333(1) 0.055041(1) 0.060(6) Uiso 0.33 1 d PD . 4
H130 H 0.514489(5) 0.471756(2) 0.113312(2) 0.090 Uiso 0.33 1 d PD J 4
H131 H 0.656211(2) 0.503322(3) 0.044078(7) 0.090 Uiso 0.33 1 d PD K 4

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 0.0239(5) 0.0462(6) 0.0236(5) 0.0008(5) 0.0036(4) -0.0006(5)
Cl1 0.0369(13) 0.097(2) 0.0812(19) -0.0230(16) 0.0147(13) -0.0064(14)
O30 0.037(3) 0.056(4) 0.028(3) 0.004(3) -0.005(3) -0.013(3)
N13 0.020(3) 0.048(4) 0.033(4) -0.001(3) -0.012(3) -0.003(3)
C30 0.039(5) 0.051(5) 0.030(4) -0.002(4) 0.000(4) -0.007(4)
C31 0.023(4) 0.058(5) 0.023(4) 0.004(4) 0.000(3) -0.001(4)
O31 0.063(4) 0.075(5) 0.035(4) 0.000(3) -0.008(3) -0.013(4)
N12 0.072(6) 0.055(5) 0.028(4) -0.004(4) -0.012(4) 0.018(4)
C15 0.085(7) 0.046(6) 0.036(5) -0.013(4) -0.014(5) -0.012(5)
C14 0.073(7) 0.064(7) 0.040(5) -0.007(5) -0.026(5) -0.007(6)
N11 0.041(4) 0.076(6) 0.048(5) 0.005(4) 0.019(4) 0.009(4)
C13 0.102(9) 0.102(10) 0.043(6) -0.005(6) 0.017(6) 0.030(8)
C12 0.068(7) 0.079(8) 0.117(11) -0.015(8) 0.031(7) 0.029(6)
N10 0.044(4) 0.060(5) 0.038(4) 0.010(4) 0.013(3) -0.002(4)
C10 0.024(4) 0.080(7) 0.058(6) 0.013(5) 0.003(4) -0.013(5)
C11 0.049(6) 0.112(10) 0.073(7) 0.032(7) 0.022(5) 0.013(7)
O20 0.032(3) 0.051(4) 0.035(3) 0.008(3) 0.010(2) -0.002(3)
C20 0.040(5) 0.043(5) 0.036(5) 0.008(4) 0.011(4) 0.005(4)
C21 0.040(5) 0.043(5) 0.048(5) 0.000(4) 0.005(4) 0.004(4)
O21 0.066(4) 0.073(5) 0.067(4) 0.013(4) 0.033(4) 0.031(4)
C32 0.061(6) 0.061(6) 0.036(5) 0.011(5) -0.005(5) 0.001(5)
C23 0.112(12) 0.105(10) 0.082(9) -0.044(8) -0.003(8) -0.009(9)

_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 O20 1.905(6) . ?
Co1 O30 1.924(6) . ?
Co1 N13 1.930(7) . ?
Co1 N10 1.936(8) . ?
Co1 N12 1.961(7) . ?
Co1 N11 1.978(8) . ?
O30 C30 1.315(11) . ?
N13 C15 1.466(11) . ?
N13 C31 1.506(10) . ?
N13 H13C 0.886(18) . ?
C30 O31 1.221(10) . ?
C30 C31 1.512(13) . ?
C31 C32 1.482(13) . ?
C31 H31 1.0000 . ?
N12 C14 1.472(14) . ?
N12 C13 1.494(15) . ?
N12 H12C 0.9300 . ?
C15 C14 1.496(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N11 C12 1.487(16) . ?
N11 C11 1.510(16) . ?
N11 H11C 0.9300 . ?
C13 C12 1.418(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N10 C10 1.456(12) . ?
N10 C21 1.505(12) . ?
N10 H10C 0.9300 . ?
C10 C11 1.460(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O20 C20 1.300(11) . ?
C20 O21 1.224(11) . ?
C20 C21 1.516(13) . ?
C21 C23 1.514(16) . ?
C21 H21 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O100 H100 0.88000(16) . ?
O100 H101 0.88000(17) . ?
O110 H110 0.88000(15) . ?
O110 H111 0.88000(14) . ?
O110 H131 1.2059(2) . ?
O120 H120 0.88000(14) . ?
O120 H121 0.88000(13) . ?
O130 O130 1.5410(2) 3_665 ?
O130 H130 0.88000(11) . ?
O130 H131 0.88000(12) . ?

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
O20 Co1 O30 91.0(3) . . ?
O20 Co1 N13 87.4(3) . . ?
O30 Co1 N13 83.3(3) . . ?
O20 Co1 N10 85.1(3) . . ?
O30 Co1 N10 93.6(3) . . ?
N13 Co1 N10 171.9(3) . . ?
O20 Co1 N12 92.7(3) . . ?
O30 Co1 N12 168.2(3) . . ?
N13 Co1 N12 85.7(3) . . ?
N10 Co1 N12 97.8(3) . . ?
O20 Co1 N11 170.7(3) . . ?
O30 Co1 N11 91.9(3) . . ?
N13 Co1 N11 101.7(3) . . ?
N10 Co1 N11 85.9(4) . . ?
N12 Co1 N11 86.1(4) . . ?
C30 O30 Co1 113.8(5) . . ?
C15 N13 C31 117.6(7) . . ?
C15 N13 Co1 111.9(6) . . ?
C31 N13 Co1 108.7(5) . . ?
C15 N13 H13C 104(4) . . ?
C31 N13 H13C 105(3) . . ?
Co1 N13 H13C 110(5) . . ?
O31 C30 O30 121.3(9) . . ?
O31 C30 C31 121.9(8) . . ?
O30 C30 C31 116.7(7) . . ?
C32 C31 N13 113.9(7) . . ?
C32 C31 C30 113.9(7) . . ?
N13 C31 C30 104.1(7) . . ?
C32 C31 H31 108.2 . . ?
N13 C31 H31 108.2 . . ?
C30 C31 H31 108.2 . . ?
C14 N12 C13 115.5(9) . . ?
C14 N12 Co1 106.8(6) . . ?
C13 N12 Co1 108.6(7) . . ?
C14 N12 H12C 108.6 . . ?
C13 N12 H12C 108.6 . . ?
Co1 N12 H12C 108.6 . . ?
N13 C15 C14 104.4(8) . . ?
N13 C15 H15A 110.9 . . ?
C14 C15 H15A 110.9 . . ?
N13 C15 H15B 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
N12 C14 C15 110.3(9) . . ?
N12 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N12 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C12 N11 C11 111.5(9) . . ?
C12 N11 Co1 108.0(7) . . ?
C11 N11 Co1 106.9(7) . . ?
C12 N11 H11C 110.1 . . ?
C11 N11 H11C 110.1 . . ?
Co1 N11 H11C 110.1 . . ?
C12 C13 N12 111.3(10) . . ?
C12 C13 H13A 109.4 . . ?
N12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
N12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C12 N11 110.2(10) . . ?
C13 C12 H12A 109.6 . . ?
N11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C10 N10 C21 120.5(8) . . ?
C10 N10 Co1 108.1(6) . . ?
C21 N10 Co1 109.7(6) . . ?
C10 N10 H10C 105.9 . . ?
C21 N10 H10C 105.9 . . ?
Co1 N10 H10C 105.9 . . ?
N10 C10 C11 106.7(9) . . ?
N10 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
N10 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 N11 113.3(9) . . ?
C10 C11 H11A 108.9 . . ?
N11 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
N11 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C20 O20 Co1 116.0(5) . . ?
O21 C20 O20 122.1(9) . . ?
O21 C20 C21 121.8(9) . . ?
O20 C20 C21 116.1(8) . . ?
N10 C21 C23 114.9(9) . . ?
N10 C21 C20 108.5(7) . . ?
C23 C21 C20 107.6(9) . . ?
N10 C21 H21 108.6 . . ?
C23 C21 H21 108.6 . . ?
C20 C21 H21 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H100 O100 H101 109.81(8) . . ?
H110 O110 H111 109.81(4) . . ?
H110 O110 H131 145.04(3) . . ?
H111 O110 H131 104.78(3) . . ?
H120 O120 H121 109.81(5) . . ?
O130 O130 H130 132.331(9) 3_665 . ?
O130 O130 H131 97.426(10) 3_665 . ?
H130 O130 H131 130.062(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.180

#end of cif