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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Co10
_chemical_name_common            Co10_azide
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H100 Co10 N70 O15'
_chemical_formula_weight         3159.84

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.565(9)
_cell_length_b                   16.584(11)
_cell_length_c                   18.065(12)
_cell_angle_alpha                63.652(7)
_cell_angle_beta                 76.183(7)
_cell_angle_gamma                83.562(8)
_cell_volume                     3536(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5153
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.84

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8773
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33924
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetl/netl     0.0962
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.03
_reflns_number_total             12420
_reflns_number_gt                7533
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
Refinement for the lattice solvent atoms (O1w, C1S, O1s, etc.) are restrainted b 
Isor 0.01 o1s > O1W 
DELU 0.01 O1S > O1W 
SIMU 0.01 O1W > O1W 
The final RES filed was also attached here: 
TITL 1 in P-1 
CELL 0.71073  13.5651  16.5844  18.0654  63.652  76.183  83.562 
ZERR    1.00   0.0091   0.0111   0.0121   0.007   0.007   0.008 
LATT 1 
SFAC C  H  N  O  Co 
UNIT 104 100 70 15 10 
SHEL 6 0.84 
L.S. 16 
ACTA 
BOND 
FMAP 2 
PLAN 5 
SIZE 0.06 0.10 0.11 
TEMP -163.000 
isor 0.01 o1s > O1W 
DELU 0.01 O1S > O1W 
SIMU 0.01 O1W > O1W 
WGHT    0.093400    7.106600 
FVAR       0.09972   0.53647 
CO1   5    0.618681    0.219033   -0.124747    11.00000    0.03588    0.02080 = 
         0.02410   -0.00425   -0.00974    0.00089 
CO2   5    0.595254    0.207342    0.081076    11.00000    0.03998    0.02423 = 
         0.02944   -0.01287   -0.00987    0.00209 
CO3   5    0.573111   -0.018357    0.247379    11.00000    0.03371    0.03037 = 
         0.02057   -0.00987   -0.01005    0.00357 
CO4   5    0.578395   -0.184260    0.174402    11.00000    0.03120    0.02041 = 
         0.02267   -0.00424   -0.00829    0.00191 
CO5   5    0.781538    0.113690    0.201391    11.00000    0.05563    0.04833 = 
         0.04278   -0.01961   -0.01855   -0.00691 
N1    3    0.769769    0.235511   -0.190523    11.00000    0.03954    0.03599 = 
         0.03864   -0.01228   -0.01312   -0.00349 
N2    3    0.557656    0.320189    0.103895    11.00000    0.04595    0.02641 = 
         0.03926   -0.01535   -0.01470    0.00375 
N3    3    0.521747   -0.053334    0.377388    11.00000    0.04370    0.03824 = 
         0.02700   -0.01427   -0.01494    0.00966 
N4    3    0.727481   -0.230856    0.156505    11.00000    0.03648    0.02842 = 
         0.02927   -0.00629   -0.00989    0.00516 
N5    3    0.621448    0.091276   -0.017491    11.00000    0.02826    0.02416 = 
         0.02104   -0.00808   -0.00743    0.00340 
N6    3    0.602629    0.093908    0.058027    11.00000    0.03137    0.02347 = 
         0.02099   -0.00751   -0.01026    0.00527 
N7    3    0.592651    0.012151    0.118352    11.00000    0.02575    0.02206 = 
         0.02516   -0.00740   -0.01223    0.00283 
N8    3    0.605107   -0.046170    0.084890    11.00000    0.03218    0.01669 = 
         0.02088   -0.00696   -0.00644    0.00370 
N9    3    0.633311    0.281278   -0.050292    11.00000    0.04749    0.02545 = 
         0.03043   -0.00958   -0.01037   -0.00163 
N10   3    0.684925    0.348425   -0.080840    11.00000    0.04875    0.02626 = 
         0.03580   -0.01294   -0.01273    0.00302 
N11   3    0.732214    0.412005   -0.110279    11.00000    0.06659    0.03567 = 
         0.05912   -0.01916   -0.01423   -0.01271 
N12   3    0.565267    0.120743    0.211402    11.00000    0.04725    0.03754 = 
         0.03190   -0.02220   -0.01032    0.00414 
N13   3    0.500214    0.146308    0.254657    11.00000    0.06606    0.03387 = 
         0.02281   -0.01041   -0.01787    0.00776 
N14   3    0.437839    0.171351    0.294001    11.00000    0.08728    0.05460 = 
         0.02286   -0.01741   -0.01149    0.02612 
N15   3    0.747681    0.196054    0.090281    11.00000    0.03257    0.04439 = 
         0.04100   -0.01851   -0.00276   -0.00160 
N16   3    0.812032    0.210171    0.028414    11.00000    0.04150    0.08867 = 
         0.05525    0.00257   -0.01350    0.01904 
N17   3    0.869253    0.224260   -0.031815    11.00000    0.05602    0.25734 = 
         0.06487    0.02212    0.00872    0.05579 
N18   3    0.588943   -0.151323    0.269710    11.00000    0.05077    0.02754 = 
         0.01975   -0.00407   -0.01727    0.00237 
N19   3    0.597736   -0.209570    0.337889    11.00000    0.07654    0.03551 = 
         0.03347   -0.00902   -0.01735   -0.00347 
N20   3    0.606529   -0.264523    0.403121    11.00000    0.17819    0.04083 = 
         0.04202    0.00129   -0.05426   -0.00412 
N21   3    0.727381   -0.008008    0.241546    11.00000    0.03615    0.03209 = 
         0.04242   -0.00927   -0.02093    0.01177 
N22   3    0.780880   -0.073596    0.258140    11.00000    0.04264    0.05618 = 
         0.06652   -0.01527   -0.01795   -0.00002 
N23   3    0.829785   -0.138516    0.275213    11.00000    0.05750    0.05743 = 
         0.15837   -0.02112   -0.03175    0.01770 
N24   3    0.418352   -0.168518    0.201838    11.00000    0.03427    0.02524 = 
         0.02164   -0.00564   -0.00425   -0.00050 
N25   3    0.377321   -0.198328    0.276467    11.00000    0.03191    0.03316 = 
         0.02909   -0.00723   -0.01038   -0.00018 
N26   3    0.339907   -0.224425    0.346036    11.00000    0.05864    0.05577 = 
         0.02432   -0.00567   -0.00629   -0.00492 
N27   3    0.541847   -0.224676    0.089942    11.00000    0.04224    0.01353 = 
         0.03049   -0.00652   -0.01171    0.00264 
N28   3    0.581323   -0.293021    0.089931    11.00000    0.03939    0.02356 = 
         0.03560   -0.00835   -0.01295   -0.00372 
N29   3    0.621285   -0.357536    0.089931    11.00000    0.06735    0.02515 = 
         0.06735   -0.02114   -0.02542    0.01177 
N30   3    0.930116    0.100394    0.176491    11.00000    0.03573    0.07283 = 
         0.06683   -0.03581   -0.01646   -0.00034 
N31   3    0.990117    0.070225    0.138389    11.00000    0.06925    0.05235 = 
         0.06250   -0.00486   -0.03373   -0.00113 
N32   3    1.057102    0.040850    0.098540    11.00000    0.09594    0.08263 = 
         0.08414   -0.01710   -0.02492    0.00673 
N33   3    0.751240    0.168221    0.279800    11.00000    0.07673    0.11277 = 
         0.07528   -0.06096   -0.02098   -0.00956 
N34   3    0.802416    0.175511    0.320954    11.00000    0.05948    0.06522 = 
         0.05105   -0.03630   -0.01261    0.00515 
N35   3    0.847222    0.186452    0.361183    11.00000    0.06596    0.08087 = 
         0.06628   -0.04760   -0.02266    0.00601 
O1    4    0.623734    0.353239   -0.223448    11.00000    0.04532    0.03021 = 
         0.03406   -0.00182   -0.01670   -0.00211 
O2    4    0.436285    0.220419    0.090142    11.00000    0.04443    0.02901 = 
         0.03523   -0.01527   -0.01032   -0.00086 
O3    4    0.412465   -0.015010    0.264229    11.00000    0.03491    0.03621 = 
         0.02209   -0.00798   -0.00510   -0.00056 
O4    4    0.570987   -0.324324    0.268848    11.00000    0.03099    0.02432 = 
         0.03621   -0.00498   -0.01190    0.00097 
C1    1    0.838559    0.171465   -0.177636    11.00000    0.04249    0.04253 = 
         0.05636   -0.01991   -0.01457    0.00029 
AFIX  43 
H1A   2    0.823157    0.114784   -0.130388    11.00000   -1.20000 
AFIX   0 
C2    1    0.933396    0.184496   -0.231397    11.00000    0.03553    0.07431 = 
         0.08335   -0.03181   -0.00670    0.00079 
AFIX  43 
H2A   2    0.982606    0.137468   -0.220246    11.00000   -1.20000 
AFIX   0 
C3    1    0.955399    0.263622   -0.299112    11.00000    0.03834    0.09068 = 
         0.07818   -0.02492    0.00713   -0.00848 
AFIX  43 
H3A   2    1.019368    0.272295   -0.337230    11.00000   -1.20000 
AFIX   0 
C4    1    0.884763    0.332165   -0.313045    11.00000    0.04487    0.07753 = 
         0.05392   -0.00460    0.00122   -0.01992 
AFIX  43 
H4A   2    0.899223    0.388914   -0.360389    11.00000   -1.20000 
AFIX   0 
C5    1    0.793734    0.316832   -0.257482    11.00000    0.04286    0.05314 = 
         0.03925   -0.00914   -0.01409   -0.01074 
C6    1    0.707396    0.382631   -0.265779    11.00000    0.03627    0.04773 = 
         0.03600    0.00170   -0.01464   -0.00947 
C7    1    0.718442    0.479623   -0.322370    11.00000    0.05177    0.05013 = 
         0.05966    0.02414   -0.02285   -0.01666 
C8    1    0.634385    0.524091   -0.356072    11.00000    0.05219    0.07868 = 
         0.06236    0.03624   -0.02734   -0.01153 
AFIX  43 
H8A   2    0.574774    0.491923   -0.344908    11.00000   -1.20000 
AFIX   0 
C9    1    0.640054    0.615429   -0.405727    11.00000    0.06780    0.09953 = 
         0.13617    0.07454   -0.04427   -0.01124 
AFIX  43 
H9A   2    0.584037    0.646718   -0.429626    11.00000   -1.20000 
AFIX   0 
C10   1    0.726289    0.661863   -0.421062    11.00000    0.07030    0.07460 = 
         0.25919    0.07924   -0.06185   -0.02642 
AFIX  43 
H10A  2    0.730404    0.724337   -0.457874    11.00000   -1.20000 
AFIX   0 
C11   1    0.805561    0.619721   -0.384370    11.00000    0.09770    0.06388 = 
         0.20580    0.04422   -0.07353   -0.03665 
AFIX  43 
H11A  2    0.862936    0.653049   -0.392514    11.00000   -1.20000 
AFIX   0 
C12   1    0.801810    0.527753   -0.335023    11.00000    0.07209    0.05504 = 
         0.11682    0.02220   -0.04884   -0.01469 
AFIX  43 
H12A  2    0.857301    0.497665   -0.309701    11.00000   -1.20000 
AFIX   0 
C13   1    0.622947    0.371568    0.108109    11.00000    0.05516    0.03940 = 
         0.05758   -0.02538   -0.02364    0.00739 
AFIX  43 
H13A  2    0.692711    0.354929    0.102725    11.00000   -1.20000 
AFIX   0 
C14   1    0.593499    0.446842    0.119815    11.00000    0.07087    0.04316 = 
         0.09980   -0.04428   -0.03937    0.01253 
AFIX  43 
H14A  2    0.641962    0.481995    0.122607    11.00000   -1.20000 
AFIX   0 
C15   1    0.492836    0.471531    0.127567    11.00000    0.08584    0.03805 = 
         0.12580   -0.05318   -0.04105    0.01686 
AFIX  43 
H15A  2    0.471235    0.524669    0.134610    11.00000   -1.20000 
AFIX   0 
C16   1    0.422955    0.418344    0.125039    11.00000    0.06269    0.03936 = 
         0.08622   -0.03811   -0.01865    0.01406 
AFIX  43 
H16A  2    0.352812    0.433653    0.131393    11.00000   -1.20000 
AFIX   0 
C17   1    0.457575    0.342930    0.113119    11.00000    0.05371    0.03035 = 
         0.03079   -0.01261   -0.00602    0.00330 
C18   1    0.393029    0.279404    0.110420    11.00000    0.05309    0.02711 = 
         0.03261   -0.01151   -0.00557    0.00330 
C19   1    0.282206    0.280983    0.132001    11.00000    0.04881    0.04923 = 
         0.08719   -0.04304    0.01020    0.00222 
C20   1    0.233553    0.294519    0.205204    11.00000    0.08258    0.11962 = 
         0.11907   -0.05703   -0.00080   -0.00025 
AFIX  43 
H20A  2    0.271110    0.309683    0.235359    11.00000   -1.20000 
AFIX   0 
C21   1    0.126446    0.284210    0.230653    11.00000    0.12125    0.13343 = 
         0.14842   -0.05710    0.07558   -0.00839 
AFIX  43 
H21A  2    0.090311    0.289836    0.280134    11.00000   -1.20000 
AFIX   0 
C22   1    0.073518    0.264967    0.179669    11.00000    0.06655    0.16325 = 
         0.27889   -0.14798   -0.00541   -0.03185 
AFIX  43 
H22A  2    0.002333    0.273762    0.183939    11.00000   -1.20000 
AFIX   0 
C23   1    0.124311    0.237492    0.132092    11.00000    0.05892    0.12540 = 
         0.21550   -0.12887    0.02795   -0.03004 
AFIX  43 
H23A  2    0.091052    0.210275    0.108301    11.00000   -1.20000 
AFIX   0 
C24   1    0.226820    0.242835    0.109959    11.00000    0.05096    0.10839 = 
         0.24095   -0.13391    0.00654   -0.00706 
AFIX  43 
H24B  2    0.260349    0.215251    0.074435    11.00000   -1.20000 
AFIX   0 
C25   1    0.579591   -0.082357    0.434048    11.00000    0.05611    0.03602 = 
         0.02835   -0.01286   -0.01738    0.00498 
AFIX  43 
H25A  2    0.651034   -0.075742    0.414301    11.00000   -1.20000 
AFIX   0 
C26   1    0.541888   -0.121353    0.519493    11.00000    0.07393    0.04312 = 
         0.02578   -0.01094   -0.02110    0.00221 
AFIX  43 
H26A  2    0.586197   -0.142020    0.557918    11.00000   -1.20000 
AFIX   0 
C27   1    0.439777   -0.129840    0.548110    11.00000    0.08273    0.05000 = 
         0.02368   -0.00969   -0.00621   -0.01659 
AFIX  43 
H27B  2    0.411503   -0.155527    0.607093    11.00000   -1.20000 
AFIX   0 
C28   1    0.376822   -0.100583    0.490292    11.00000    0.06845    0.04744 = 
         0.03030   -0.01636   -0.00653   -0.00718 
AFIX  43 
H28A  2    0.305293   -0.107368    0.509018    11.00000   -1.20000 
AFIX   0 
C29   1    0.420863   -0.061394    0.404921    11.00000    0.05022    0.03174 = 
         0.01565   -0.00893   -0.00426    0.00771 
C30   1    0.363983   -0.028163    0.336063    11.00000    0.04690    0.04191 = 
         0.02360   -0.00739   -0.00792    0.00658 
C31   1    0.254923   -0.011122    0.348296    11.00000    0.04539    0.06892 = 
         0.03048   -0.00397    0.00409    0.01709 
C32   1    0.209510    0.026962    0.405085    11.00000    0.08757    0.08647 = 
         0.05405   -0.02127    0.01291    0.01388 
AFIX  43 
H32A  2    0.247259    0.036925    0.438272    11.00000   -1.20000 
AFIX   0 
C33   1    0.104172    0.049506    0.409727    11.00000    0.09012    0.13516 = 
         0.08023    0.00241    0.03408    0.05516 
AFIX  43 
H33B  2    0.070848    0.078994    0.443623    11.00000   -1.20000 
AFIX   0 
C34   1    0.048358    0.026895    0.362061    11.00000    0.06738    0.21975 = 
         0.06219   -0.00147   -0.01229    0.05861 
AFIX  43 
H34A  2   -0.023178    0.035093    0.369544    11.00000   -1.20000 
AFIX   0 
C35   1    0.097528   -0.004807    0.308839    11.00000    0.04901    0.15703 = 
         0.04527   -0.01839   -0.01246    0.01455 
AFIX  43 
H35A  2    0.061380   -0.016567    0.275689    11.00000   -1.20000 
AFIX   0 
C36   1    0.200288   -0.021547    0.299666    11.00000    0.04390    0.12904 = 
         0.02836   -0.01273   -0.01420    0.01942 
AFIX  43 
H36A  2    0.233896   -0.041043    0.257843    11.00000   -1.20000 
AFIX   0 
C37   1    0.806888   -0.180734    0.104747    11.00000    0.03915    0.04721 = 
         0.03803   -0.00343   -0.01043    0.00793 
AFIX  43 
H37A  2    0.795722   -0.119958    0.067668    11.00000   -1.20000 
AFIX   0 
C38   1    0.903853   -0.212920    0.102622    11.00000    0.03547    0.07293 = 
         0.05191    0.00501   -0.00343    0.00556 
AFIX  43 
H38A  2    0.958851   -0.175206    0.064088    11.00000   -1.20000 
AFIX   0 
C39   1    0.921377   -0.298710    0.155573    11.00000    0.04112    0.07339 = 
         0.04871   -0.00090   -0.00434    0.01274 
AFIX  43 
H39A  2    0.988740   -0.321844    0.154864    11.00000   -1.20000 
AFIX   0 
C40   1    0.839819   -0.352830    0.211137    11.00000    0.04927    0.04029 = 
         0.04004   -0.00181   -0.01285    0.00981 
AFIX  43 
H40A  2    0.850431   -0.413054    0.249783    11.00000   -1.20000 
AFIX   0 
C41   1    0.744349   -0.317666    0.208992    11.00000    0.03506    0.03143 = 
         0.03094   -0.00984   -0.01151    0.01077 
C42   1    0.650142   -0.366293    0.266307    11.00000    0.04081    0.02868 = 
         0.03358   -0.01125   -0.01522   -0.00011 
C43   1    0.653723   -0.464142    0.322249    11.00000    0.04265    0.02232 = 
         0.06194   -0.01159   -0.02686    0.00921 
C44   1    0.610676   -0.495024    0.407758    11.00000    0.05391    0.03407 = 
         0.05041    0.01158   -0.01585    0.00209 
AFIX  43 
H44A  2    0.579424   -0.453502    0.429464    11.00000   -1.20000 
AFIX   0 
C45   1    0.612757   -0.585358    0.461607    11.00000    0.07013    0.04851 = 
         0.07561    0.00821   -0.01573    0.00221 
AFIX  43 
H45A  2    0.585586   -0.605977    0.520492    11.00000   -1.20000 
AFIX   0 
C46   1    0.653654   -0.643669    0.429705    11.00000    0.09281    0.02988 = 
         0.11517    0.00702   -0.05527   -0.00511 
AFIX  43 
H46A  2    0.654126   -0.705957    0.466821    11.00000   -1.20000 
AFIX   0 
C47   1    0.694787   -0.616428    0.345367    11.00000    0.10182    0.03399 = 
         0.12711   -0.02832   -0.06658    0.01927 
AFIX  43 
H47A  2    0.721223   -0.659338    0.324090    11.00000   -1.20000 
AFIX   0 
C48   1    0.697283   -0.524692    0.291154    11.00000    0.08902    0.03426 = 
         0.07527   -0.01581   -0.05161    0.01684 
AFIX  43 
H48A  2    0.728959   -0.504299    0.233062    11.00000   -1.20000 
AFIX   0 
C49   1    0.623046    0.003993    0.000488    11.00000    0.02564    0.01978 = 
         0.02363   -0.00760   -0.00734    0.00015 
C50   1    0.646262   -0.033324   -0.062588    11.00000    0.03580    0.01995 = 
         0.02447   -0.00935   -0.00451    0.00521 
AFIX  33 
H50A  2    0.643282   -0.099155   -0.033370    11.00000   -1.50000 
H50B  2    0.714457   -0.014792   -0.097438    11.00000   -1.50000 
H50C  2    0.596416   -0.010727   -0.098713    11.00000   -1.50000 
AFIX   0 
O1S   4   -0.055086    0.289285    0.411787    11.00000    0.08754    0.11222 = 
         0.09864   -0.04922   -0.02079   -0.01245 
AFIX 147 
H1S   2   -0.083890    0.266637    0.389190    11.00000   -1.50000 
AFIX   0 
C1S   1   -0.091325    0.245132    0.503845    11.00000    0.12772    0.13779 = 
         0.08808   -0.04779   -0.02041   -0.01581 
AFIX 137 
H1S1  2   -0.047601    0.261641    0.530940    11.00000   -1.50000 
H1S2  2   -0.089404    0.179718    0.523365    11.00000   -1.50000 
H1S3  2   -0.161174    0.264546    0.518715    11.00000   -1.50000 
AFIX   0 
PART   1 
O2S   4    0.951197   -0.531589    0.338416    10.50000    0.04022    0.05807 = 
         0.08727    0.02084   -0.04734   -0.02149 
AFIX 147 
H2S   2    0.926128   -0.499270    0.296160    10.50000   -1.50000 
AFIX   0 
C2S   1    0.894854   -0.507339    0.419196    10.50000    0.07975    0.07619 = 
         0.11520   -0.01668   -0.05814   -0.01503 
AFIX 137 
H2S1  2    0.938988   -0.526186    0.459872    10.50000   -1.50000 
H2S2  2    0.830153   -0.539255    0.447004    10.50000   -1.50000 
H2S3  2    0.882392   -0.442361    0.398064    10.50000   -1.50000 
AFIX   0 
PART   2 
O2S'  4    0.931766   -0.473688    0.442259    10.50000    0.10746    0.12303 = 
         0.10052   -0.03040   -0.03800   -0.00691 
AFIX 147 
H2S'  2    0.963883   -0.461492    0.470384    10.50000   -1.50000 
AFIX   0 
C2S'  1    0.836641   -0.438981    0.449713    10.50000    0.11177    0.13629 = 
         0.11481   -0.05373   -0.02435   -0.00535 
AFIX 137 
H2S4  2    0.788743   -0.487159    0.489450    10.50000   -1.50000 
H2S5  2    0.818181   -0.411278    0.394338    10.50000   -1.50000 
H2S6  2    0.834157   -0.393389    0.470745    10.50000   -1.50000 
AFIX   0 
PART   0 
O1W   4    0.867090   -0.551420    0.108119    11.00000    0.17016    0.23390 = 
         0.23605   -0.09030   -0.03478    0.02585 
O2W   4    0.824067    0.859362   -0.519504    10.25000    0.09395 
O3W   4    1.042732   -0.484204    0.109738    10.25000    0.10294 
  
HKLF 4 
  
REM  1 in P-1 
REM R1 =  0.0636 for   7533 Fo > 4sig(Fo)  and  0.1183 for all  12420 data 
REM    925 parameters refined using     45 restraints 
  
END 
  
WGHT      0.0934      7.1289 
REM Highest difference peak  1.187,  deepest hole -0.744,  1-sigma level  0.108 
Q1    1   1.0587 -0.3580 -0.0181  11.00000  0.05    1.19 
Q2    1   0.2349  0.3760  0.0811  11.00000  0.05    1.15 
Q3    1   1.0187 -0.5292  0.2394  11.00000  0.05    0.87 
Q4    1   0.1251  0.3727  0.0999  11.00000  0.05    0.85 
Q5    1   0.8948 -0.6029  0.0683  11.00000  0.05    0.85 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+7.1066P] where P=(Fo²+2Fc²)/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         12420
_refine_ls_number_parameters     925
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.015
_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 0.61868(7) 0.21903(5) -0.12475(5) 0.0284(2) Uani 1 1 d . . .
Co2 Co 0.59525(7) 0.20734(5) 0.08108(5) 0.0305(2) Uani 1 1 d . . .
Co3 Co 0.57311(6) -0.01836(6) 0.24738(5) 0.0282(2) Uani 1 1 d . . .
Co4 Co 0.57840(6) -0.18426(5) 0.17440(5) 0.0264(2) Uani 1 1 d . . .
Co5 Co 0.78154(8) 0.11369(7) 0.20139(6) 0.0469(3) Uani 1 1 d . . .
N1 N 0.7698(4) 0.2355(4) -0.1905(3) 0.0383(14) Uani 1 1 d . . .
N2 N 0.5577(4) 0.3202(3) 0.1039(3) 0.0361(13) Uani 1 1 d . . .
N3 N 0.5217(4) -0.0533(4) 0.3774(3) 0.0357(13) Uani 1 1 d . . .
N4 N 0.7275(4) -0.2309(3) 0.1565(3) 0.0336(13) Uani 1 1 d . . .
N5 N 0.6214(4) 0.0913(3) -0.0175(3) 0.0250(11) Uani 1 1 d . . .
N6 N 0.6026(4) 0.0939(3) 0.0580(3) 0.0257(11) Uani 1 1 d . . .
N7 N 0.5927(4) 0.0122(3) 0.1184(3) 0.0244(11) Uani 1 1 d . . .
N8 N 0.6051(4) -0.0462(3) 0.0849(3) 0.0239(11) Uani 1 1 d . . .
N9 N 0.6333(4) 0.2813(3) -0.0503(3) 0.0349(13) Uani 1 1 d . . .
N10 N 0.6849(4) 0.3484(4) -0.0808(3) 0.0367(13) Uani 1 1 d . . .
N11 N 0.7322(5) 0.4120(4) -0.1103(4) 0.0531(17) Uani 1 1 d . . .
N12 N 0.5653(4) 0.1207(4) 0.2114(3) 0.0362(13) Uani 1 1 d . . .
N13 N 0.5002(5) 0.1463(4) 0.2547(3) 0.0407(15) Uani 1 1 d . . .
N14 N 0.4378(6) 0.1714(4) 0.2940(4) 0.0570(19) Uani 1 1 d . . .
N15 N 0.7477(4) 0.1961(4) 0.0903(4) 0.0401(14) Uani 1 1 d . . .
N16 N 0.8120(6) 0.2102(5) 0.0284(5) 0.076(2) Uani 1 1 d . . .
N17 N 0.8693(7) 0.2243(9) -0.0318(6) 0.170(7) Uani 1 1 d . . .
N18 N 0.5889(4) -0.1513(3) 0.2697(3) 0.0334(13) Uani 1 1 d . . .
N19 N 0.5977(5) -0.2096(4) 0.3379(4) 0.0494(16) Uani 1 1 d . . .
N20 N 0.6065(7) -0.2645(5) 0.4031(4) 0.088(3) Uani 1 1 d . . .
N21 N 0.7274(4) -0.0080(4) 0.2415(3) 0.0381(14) Uani 1 1 d . . .
N22 N 0.7809(5) -0.0736(5) 0.2581(4) 0.0582(18) Uani 1 1 d . . .
N23 N 0.8298(6) -0.1385(6) 0.2752(7) 0.101(3) Uani 1 1 d . . .
N24 N 0.4184(4) -0.1685(3) 0.2018(3) 0.0290(12) Uani 1 1 d . . .
N25 N 0.3773(4) -0.1983(3) 0.2765(4) 0.0330(13) Uani 1 1 d . . .
N26 N 0.3399(5) -0.2244(4) 0.3460(4) 0.0507(17) Uani 1 1 d . . .
N27 N 0.5418(4) -0.2247(3) 0.0899(3) 0.0294(12) Uani 1 1 d . . .
N28 N 0.5813(4) -0.2930(4) 0.0899(3) 0.0333(13) Uani 1 1 d . . .
N29 N 0.6213(5) -0.3575(4) 0.0899(4) 0.0518(17) Uani 1 1 d . . .
N30 N 0.9301(5) 0.1004(5) 0.1765(5) 0.0553(18) Uani 1 1 d . . .
N31 N 0.9901(7) 0.0702(5) 0.1384(5) 0.065(2) Uani 1 1 d . . .
N32 N 1.0571(8) 0.0409(6) 0.0985(6) 0.094(3) Uani 1 1 d . . .
N33 N 0.7512(6) 0.1682(6) 0.2798(5) 0.079(2) Uani 1 1 d . . .
N34 N 0.8024(5) 0.1755(5) 0.3210(4) 0.0547(17) Uani 1 1 d . . .
N35 N 0.8472(5) 0.1865(5) 0.3612(5) 0.064(2) Uani 1 1 d . . .
O1 O 0.6237(4) 0.3532(3) -0.2234(3) 0.0394(11) Uani 1 1 d . . .
O2 O 0.4363(3) 0.2204(3) 0.0901(3) 0.0353(11) Uani 1 1 d . . .
O3 O 0.4125(3) -0.0150(3) 0.2642(3) 0.0330(10) Uani 1 1 d . . .
O4 O 0.5710(3) -0.3243(3) 0.2688(3) 0.0328(10) Uani 1 1 d . . .
C1 C 0.8386(6) 0.1715(5) -0.1776(5) 0.0470(19) Uani 1 1 d . . .
H1A H 0.8232 0.1148 -0.1304 0.056 Uiso 1 1 calc R . .
C2 C 0.9334(6) 0.1845(7) -0.2314(6) 0.066(2) Uani 1 1 d . . .
H2A H 0.9826 0.1375 -0.2202 0.080 Uiso 1 1 calc R . .
C3 C 0.9554(7) 0.2636(7) -0.2991(6) 0.076(3) Uani 1 1 d . . .
H3A H 1.0194 0.2723 -0.3372 0.092 Uiso 1 1 calc R . .
C4 C 0.8848(6) 0.3322(6) -0.3130(5) 0.068(3) Uani 1 1 d . . .
H4A H 0.8992 0.3889 -0.3604 0.082 Uiso 1 1 calc R . .
C5 C 0.7937(6) 0.3168(5) -0.2575(5) 0.0473(19) Uani 1 1 d . . .
C6 C 0.7074(6) 0.3826(5) -0.2658(4) 0.0454(19) Uani 1 1 d . . .
C7 C 0.7184(6) 0.4796(6) -0.3224(5) 0.068(3) Uani 1 1 d . . .
C8 C 0.6344(7) 0.5241(6) -0.3561(6) 0.086(4) Uani 1 1 d . . .
H8A H 0.5748 0.4919 -0.3449 0.103 Uiso 1 1 calc R . .
C9 C 0.6401(8) 0.6154(8) -0.4057(8) 0.143(7) Uani 1 1 d . . .
H9A H 0.5840 0.6467 -0.4296 0.172 Uiso 1 1 calc R . .
C10 C 0.7263(9) 0.6619(8) -0.4211(11) 0.185(9) Uani 1 1 d . . .
H10A H 0.7304 0.7243 -0.4579 0.221 Uiso 1 1 calc R . .
C11 C 0.8056(9) 0.6197(7) -0.3844(9) 0.150(7) Uani 1 1 d . . .
H11A H 0.8629 0.6530 -0.3925 0.180 Uiso 1 1 calc R . .
C12 C 0.8018(8) 0.5278(6) -0.3350(7) 0.097(4) Uani 1 1 d . . .
H12A H 0.8573 0.4977 -0.3097 0.116 Uiso 1 1 calc R . .
C13 C 0.6229(6) 0.3716(5) 0.1081(5) 0.0475(19) Uani 1 1 d . . .
H13A H 0.6927 0.3549 0.1027 0.057 Uiso 1 1 calc R . .
C14 C 0.5935(7) 0.4468(5) 0.1198(6) 0.063(2) Uani 1 1 d . . .
H14A H 0.6420 0.4820 0.1226 0.076 Uiso 1 1 calc R . .
C15 C 0.4928(7) 0.4715(5) 0.1276(7) 0.075(3) Uani 1 1 d . . .
H15A H 0.4712 0.5247 0.1346 0.089 Uiso 1 1 calc R . .
C16 C 0.4230(7) 0.4183(5) 0.1250(6) 0.059(2) Uani 1 1 d . . .
H16A H 0.3528 0.4337 0.1314 0.071 Uiso 1 1 calc R . .
C17 C 0.4576(6) 0.3429(4) 0.1131(4) 0.0394(17) Uani 1 1 d . . .
C18 C 0.3930(6) 0.2794(4) 0.1104(4) 0.0391(17) Uani 1 1 d . . .
C19 C 0.2822(6) 0.2810(5) 0.1320(6) 0.061(2) Uani 1 1 d . . .
C20 C 0.2336(9) 0.2945(8) 0.2052(8) 0.109(4) Uani 1 1 d . . .
H20A H 0.2711 0.3097 0.2354 0.131 Uiso 1 1 calc R . .
C21 C 0.1264(12) 0.2842(10) 0.2307(10) 0.155(7) Uani 1 1 d . . .
H21A H 0.0903 0.2898 0.2801 0.186 Uiso 1 1 calc R . .
C22 C 0.0735(11) 0.2650(11) 0.1797(14) 0.153(7) Uani 1 1 d . . .
H22A H 0.0023 0.2738 0.1839 0.184 Uiso 1 1 calc R . .
C23 C 0.1243(9) 0.2375(9) 0.1321(10) 0.121(5) Uani 1 1 d . . .
H23A H 0.0911 0.2103 0.1083 0.145 Uiso 1 1 calc R . .
C24 C 0.2268(8) 0.2428(8) 0.1100(10) 0.118(5) Uani 1 1 d . . .
H24B H 0.2603 0.2153 0.0744 0.141 Uiso 1 1 calc R . .
C25 C 0.5796(6) -0.0824(4) 0.4340(4) 0.0394(17) Uani 1 1 d . . .
H25A H 0.6510 -0.0757 0.4143 0.047 Uiso 1 1 calc R . .
C26 C 0.5419(7) -0.1214(5) 0.5195(4) 0.0474(19) Uani 1 1 d . . .
H26A H 0.5862 -0.1420 0.5579 0.057 Uiso 1 1 calc R . .
C27 C 0.4398(7) -0.1298(5) 0.5481(5) 0.054(2) Uani 1 1 d . . .
H27B H 0.4115 -0.1555 0.6071 0.065 Uiso 1 1 calc R . .
C28 C 0.3768(6) -0.1006(5) 0.4903(4) 0.049(2) Uani 1 1 d . . .
H28A H 0.3053 -0.1074 0.5090 0.059 Uiso 1 1 calc R . .
C29 C 0.4209(5) -0.0614(4) 0.4049(4) 0.0342(16) Uani 1 1 d . . .
C30 C 0.3640(5) -0.0282(5) 0.3361(4) 0.0405(17) Uani 1 1 d . . .
C31 C 0.2549(6) -0.0111(6) 0.3483(5) 0.059(2) Uani 1 1 d . . .
C32 C 0.2095(8) 0.0270(7) 0.4051(6) 0.086(3) Uani 1 1 d . . .
H32A H 0.2473 0.0369 0.4383 0.103 Uiso 1 1 calc R . .
C33 C 0.1042(10) 0.0495(9) 0.4097(8) 0.135(6) Uani 1 1 d . . .
H33B H 0.0708 0.0790 0.4436 0.162 Uiso 1 1 calc R . .
C34 C 0.0484(10) 0.0269(11) 0.3621(8) 0.144(7) Uani 1 1 d . . .
H34A H -0.0232 0.0351 0.3695 0.173 Uiso 1 1 calc R . .
C35 C 0.0975(7) -0.0048(8) 0.3088(6) 0.094(4) Uani 1 1 d . . .
H35A H 0.0614 -0.0166 0.2757 0.113 Uiso 1 1 calc R . .
C36 C 0.2003(6) -0.0215(7) 0.2997(5) 0.076(3) Uani 1 1 d . . .
H36A H 0.2339 -0.0410 0.2578 0.091 Uiso 1 1 calc R . .
C37 C 0.8069(5) -0.1807(5) 0.1047(4) 0.0474(19) Uani 1 1 d . . .
H37A H 0.7957 -0.1200 0.0677 0.057 Uiso 1 1 calc R . .
C38 C 0.9039(6) -0.2129(6) 0.1026(5) 0.067(3) Uani 1 1 d . . .
H38A H 0.9589 -0.1752 0.0641 0.081 Uiso 1 1 calc R . .
C39 C 0.9214(6) -0.2987(6) 0.1556(5) 0.066(3) Uani 1 1 d . . .
H39A H 0.9887 -0.3218 0.1549 0.079 Uiso 1 1 calc R . .
C40 C 0.8398(6) -0.3528(5) 0.2111(5) 0.049(2) Uani 1 1 d . . .
H40A H 0.8504 -0.4131 0.2498 0.059 Uiso 1 1 calc R . .
C41 C 0.7443(5) -0.3177(4) 0.2090(4) 0.0340(16) Uani 1 1 d . . .
C42 C 0.6501(5) -0.3663(4) 0.2663(4) 0.0338(15) Uani 1 1 d . . .
C43 C 0.6537(5) -0.4641(4) 0.3222(5) 0.0427(18) Uani 1 1 d . . .
C44 C 0.6107(6) -0.4950(5) 0.4078(5) 0.057(2) Uani 1 1 d . . .
H44A H 0.5794 -0.4535 0.4295 0.068 Uiso 1 1 calc R . .
C45 C 0.6128(7) -0.5854(6) 0.4616(6) 0.078(3) Uani 1 1 d . . .
H45A H 0.5856 -0.6060 0.5205 0.094 Uiso 1 1 calc R . .
C46 C 0.6537(8) -0.6437(6) 0.4297(8) 0.087(4) Uani 1 1 d . . .
H46A H 0.6541 -0.7060 0.4668 0.105 Uiso 1 1 calc R . .
C47 C 0.6948(8) -0.6164(6) 0.3454(8) 0.084(3) Uani 1 1 d . . .
H47A H 0.7212 -0.6593 0.3241 0.101 Uiso 1 1 calc R . .
C48 C 0.6973(7) -0.5247(5) 0.2912(6) 0.064(2) Uani 1 1 d . . .
H48A H 0.7290 -0.5043 0.2331 0.077 Uiso 1 1 calc R . .
C49 C 0.6230(4) 0.0040(4) 0.0005(4) 0.0233(13) Uani 1 1 d . . .
C50 C 0.6463(5) -0.0333(4) -0.0626(4) 0.0277(14) Uani 1 1 d . . .
H50A H 0.6433 -0.0992 -0.0334 0.041 Uiso 1 1 calc R . .
H50B H 0.7145 -0.0148 -0.0974 0.041 Uiso 1 1 calc R . .
H50C H 0.5964 -0.0107 -0.0987 0.041 Uiso 1 1 calc R . .
O1S O -0.0551(6) 0.2893(5) 0.4118(5) 0.097(2) Uani 1 1 d U . .
H1S H -0.0839 0.2666 0.3892 0.145 Uiso 1 1 calc R . .
C1S C -0.0913(10) 0.2451(9) 0.5038(7) 0.117(4) Uani 1 1 d U . .
H1S1 H -0.0476 0.2616 0.5309 0.176 Uiso 1 1 calc R . .
H1S2 H -0.0894 0.1797 0.5234 0.176 Uiso 1 1 calc R . .
H1S3 H -0.1612 0.2645 0.5187 0.176 Uiso 1 1 calc R . .
O2S O 0.9512(8) -0.5316(7) 0.3384(8) 0.073(3) Uani 0.50 1 d PU A 1
H2S H 0.9261 -0.4993 0.2962 0.110 Uiso 0.50 1 calc PR A 1
C2S C 0.8949(17) -0.5073(15) 0.4192(15) 0.091(6) Uani 0.50 1 d PU A 1
H2S1 H 0.9390 -0.5262 0.4599 0.137 Uiso 0.50 1 calc PR A 1
H2S2 H 0.8302 -0.5393 0.4470 0.137 Uiso 0.50 1 calc PR A 1
H2S3 H 0.8824 -0.4424 0.3981 0.137 Uiso 0.50 1 calc PR A 1
O2S' O 0.9318(14) -0.4737(13) 0.4423(11) 0.114(5) Uani 0.50 1 d PU B 2
H2S' H 0.9639 -0.4615 0.4704 0.170 Uiso 0.50 1 calc PR B 2
C2S' C 0.837(2) -0.4390(19) 0.4497(17) 0.121(8) Uani 0.50 1 d PU B 2
H2S4 H 0.7887 -0.4872 0.4894 0.181 Uiso 0.50 1 calc PR B 2
H2S5 H 0.8182 -0.4113 0.3943 0.181 Uiso 0.50 1 calc PR B 2
H2S6 H 0.8342 -0.3934 0.4707 0.181 Uiso 0.50 1 calc PR B 2
O1W O 0.8671(10) -0.5514(10) 0.1081(9) 0.222(6) Uani 1 1 d U . .
O2W O 0.824(2) 0.8594(19) -0.5195(18) 0.094(9) Uiso 0.25 1 d P . .
O3W O 1.043(2) -0.484(2) 0.1097(19) 0.103(9) Uiso 0.25 1 d P . .


_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 N9 2.078(5) . ?
Co1 N24 2.088(5) 2_655 ?
Co1 N1 2.088(6) . ?
Co1 N27 2.121(5) 2_655 ?
Co1 O1 2.143(4) . ?
Co1 N5 2.149(5) . ?
Co2 N2 2.074(5) . ?
Co2 N6 2.087(5) . ?
Co2 N9 2.092(5) . ?
Co2 N15 2.095(6) . ?
Co2 N12 2.108(6) . ?
Co2 O2 2.117(5) . ?
Co3 N18 2.054(5) . ?
Co3 N21 2.093(6) . ?
Co3 N12 2.098(6) . ?
Co3 N3 2.107(5) . ?
Co3 N7 2.109(5) . ?
Co3 O3 2.125(4) . ?
Co4 N18 2.062(5) . ?
Co4 N4 2.086(5) . ?
Co4 N27 2.090(5) . ?
Co4 N24 2.122(5) . ?
Co4 N8 2.147(5) . ?
Co4 O4 2.184(4) . ?
Co5 N33 1.941(8) . ?
Co5 N30 1.967(7) . ?
Co5 N21 1.979(6) . ?
Co5 N15 1.993(6) . ?
N1 C1 1.310(8) . ?
N1 C5 1.360(9) . ?
N2 C13 1.332(9) . ?
N2 C17 1.359(9) . ?
N3 C25 1.325(8) . ?
N3 C29 1.340(8) . ?
N4 C37 1.325(9) . ?
N4 C41 1.357(8) . ?
N5 C49 1.334(7) . ?
N5 N6 1.346(6) . ?
N6 N7 1.305(6) . ?
N7 N8 1.328(6) . ?
N8 C49 1.348(7) . ?
N9 N10 1.216(7) . ?
N10 N11 1.139(8) . ?
N12 N13 1.204(8) . ?
N13 N14 1.136(8) . ?
N15 N16 1.189(9) . ?
N16 N17 1.119(11) . ?
N18 N19 1.205(7) . ?
N19 N20 1.150(8) . ?
N21 N22 1.199(8) . ?
N22 N23 1.156(9) . ?
N24 N25 1.218(7) . ?
N24 Co1 2.088(5) 2_655 ?
N25 N26 1.134(7) . ?
N27 N28 1.198(7) . ?
N27 Co1 2.121(5) 2_655 ?
N28 N29 1.144(7) . ?
N30 N31 1.155(10) . ?
N31 N32 1.217(11) . ?
N33 N34 1.181(9) . ?
N34 N35 1.133(9) . ?
O1 C6 1.220(8) . ?
O2 C18 1.234(7) . ?
O3 C30 1.240(7) . ?
O4 C42 1.215(7) . ?
C1 C2 1.387(11) . ?
C2 C3 1.340(12) . ?
C3 C4 1.375(12) . ?
C4 C5 1.360(11) . ?
C5 C6 1.496(10) . ?
C6 C7 1.475(10) . ?
C7 C12 1.373(12) . ?
C7 C8 1.400(11) . ?
C8 C9 1.376(13) . ?
C9 C10 1.377(16) . ?
C10 C11 1.358(15) . ?
C11 C12 1.383(13) . ?
C13 C14 1.358(10) . ?
C14 C15 1.373(11) . ?
C15 C16 1.387(11) . ?
C16 C17 1.375(9) . ?
C17 C18 1.467(10) . ?
C18 C19 1.460(11) . ?
C19 C24 1.263(13) . ?
C19 C20 1.431(14) . ?
C20 C21 1.421(17) . ?
C21 C22 1.45(2) . ?
C22 C23 1.190(17) . ?
C23 C24 1.353(14) . ?
C25 C26 1.369(9) . ?
C26 C27 1.358(11) . ?
C27 C28 1.392(10) . ?
C28 C29 1.384(9) . ?
C29 C30 1.484(9) . ?
C30 C31 1.457(10) . ?
C31 C36 1.351(12) . ?
C31 C32 1.420(12) . ?
C32 C33 1.428(15) . ?
C33 C34 1.46(2) . ?
C34 C35 1.307(17) . ?
C35 C36 1.375(12) . ?
C37 C38 1.361(10) . ?
C38 C39 1.349(11) . ?
C39 C40 1.389(10) . ?
C40 C41 1.361(9) . ?
C41 C42 1.488(9) . ?
C42 C43 1.486(9) . ?
C43 C48 1.372(11) . ?
C43 C44 1.387(11) . ?
C44 C45 1.379(11) . ?
C45 C46 1.340(14) . ?
C46 C47 1.370(15) . ?
C47 C48 1.396(12) . ?
C49 C50 1.480(8) . ?
O1S C1S 1.467(12) . ?
O2S C2S 1.67(3) . ?
O2S' C2S' 1.35(3) . ?

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
N9 Co1 N24 170.5(2) . 2_655 ?
N9 Co1 N1 95.9(2) . . ?
N24 Co1 N1 91.0(2) 2_655 . ?
N9 Co1 N27 90.9(2) . 2_655 ?
N24 Co1 N27 81.0(2) 2_655 2_655 ?
N1 Co1 N27 164.9(2) . 2_655 ?
N9 Co1 O1 84.6(2) . . ?
N24 Co1 O1 90.89(19) 2_655 . ?
N1 Co1 O1 75.8(2) . . ?
N27 Co1 O1 91.52(18) 2_655 . ?
N9 Co1 N5 88.6(2) . . ?
N24 Co1 N5 96.17(19) 2_655 . ?
N1 Co1 N5 102.9(2) . . ?
N27 Co1 N5 90.71(18) 2_655 . ?
O1 Co1 N5 172.85(18) . . ?
N2 Co2 N6 168.6(2) . . ?
N2 Co2 N9 94.2(2) . . ?
N6 Co2 N9 86.3(2) . . ?
N2 Co2 N15 98.0(2) . . ?
N6 Co2 N15 93.3(2) . . ?
N9 Co2 N15 91.9(2) . . ?
N2 Co2 N12 91.9(2) . . ?
N6 Co2 N12 88.1(2) . . ?
N9 Co2 N12 173.7(2) . . ?
N15 Co2 N12 85.6(2) . . ?
N2 Co2 O2 76.1(2) . . ?
N6 Co2 O2 92.50(18) . . ?
N9 Co2 O2 95.40(19) . . ?
N15 Co2 O2 170.9(2) . . ?
N12 Co2 O2 87.66(19) . . ?
N18 Co3 N21 92.1(2) . . ?
N18 Co3 N12 173.9(2) . . ?
N21 Co3 N12 86.1(2) . . ?
N18 Co3 N3 91.5(2) . . ?
N21 Co3 N3 97.3(2) . . ?
N12 Co3 N3 94.5(2) . . ?
N18 Co3 N7 87.02(19) . . ?
N21 Co3 N7 94.7(2) . . ?
N12 Co3 N7 87.38(19) . . ?
N3 Co3 N7 168.0(2) . . ?
N18 Co3 O3 95.39(19) . . ?
N21 Co3 O3 170.4(2) . . ?
N12 Co3 O3 87.1(2) . . ?
N3 Co3 O3 76.50(19) . . ?
N7 Co3 O3 91.76(17) . . ?
N18 Co4 N4 95.7(2) . . ?
N18 Co4 N27 169.9(2) . . ?
N4 Co4 N27 92.4(2) . . ?
N18 Co4 N24 90.0(2) . . ?
N4 Co4 N24 166.7(2) . . ?
N27 Co4 N24 80.9(2) . . ?
N18 Co4 N8 89.6(2) . . ?
N4 Co4 N8 97.82(19) . . ?
N27 Co4 N8 95.27(19) . . ?
N24 Co4 N8 94.27(18) . . ?
N18 Co4 O4 86.61(19) . . ?
N4 Co4 O4 76.00(18) . . ?
N27 Co4 O4 89.50(18) . . ?
N24 Co4 O4 92.35(17) . . ?
N8 Co4 O4 172.38(17) . . ?
N33 Co5 N30 105.9(3) . . ?
N33 Co5 N21 117.5(3) . . ?
N30 Co5 N21 105.5(3) . . ?
N33 Co5 N15 111.8(3) . . ?
N30 Co5 N15 104.7(3) . . ?
N21 Co5 N15 110.4(2) . . ?
C1 N1 C5 118.5(6) . . ?
C1 N1 Co1 125.0(5) . . ?
C5 N1 Co1 116.1(5) . . ?
C13 N2 C17 118.9(6) . . ?
C13 N2 Co2 125.6(5) . . ?
C17 N2 Co2 115.5(4) . . ?
C25 N3 C29 118.5(6) . . ?
C25 N3 Co3 125.7(5) . . ?
C29 N3 Co3 114.7(4) . . ?
C37 N4 C41 118.2(6) . . ?
C37 N4 Co4 125.4(4) . . ?
C41 N4 Co4 116.1(4) . . ?
C49 N5 N6 105.1(4) . . ?
C49 N5 Co1 138.5(4) . . ?
N6 N5 Co1 115.6(3) . . ?
N7 N6 N5 109.6(4) . . ?
N7 N6 Co2 122.8(4) . . ?
N5 N6 Co2 127.5(4) . . ?
N6 N7 N8 109.5(4) . . ?
N6 N7 Co3 123.5(4) . . ?
N8 N7 Co3 126.8(4) . . ?
N7 N8 C49 105.6(4) . . ?
N7 N8 Co4 115.1(3) . . ?
C49 N8 Co4 138.9(4) . . ?
N10 N9 Co1 120.0(4) . . ?
N10 N9 Co2 119.7(4) . . ?
Co1 N9 Co2 118.0(3) . . ?
N11 N10 N9 178.9(7) . . ?
N13 N12 Co3 116.5(5) . . ?
N13 N12 Co2 115.3(4) . . ?
Co3 N12 Co2 117.8(2) . . ?
N14 N13 N12 178.5(7) . . ?
N16 N15 Co5 117.7(5) . . ?
N16 N15 Co2 118.9(5) . . ?
Co5 N15 Co2 117.9(3) . . ?
N17 N16 N15 176.9(10) . . ?
N19 N18 Co3 121.6(4) . . ?
N19 N18 Co4 120.3(5) . . ?
Co3 N18 Co4 118.0(2) . . ?
N20 N19 N18 179.3(8) . . ?
N22 N21 Co5 122.1(5) . . ?
N22 N21 Co3 120.3(5) . . ?
Co5 N21 Co3 117.6(3) . . ?
N23 N22 N21 177.8(8) . . ?
N25 N24 Co1 120.1(4) . 2_655 ?
N25 N24 Co4 116.0(4) . . ?
Co1 N24 Co4 98.9(2) 2_655 . ?
N26 N25 N24 178.4(7) . . ?
N28 N27 Co4 115.8(4) . . ?
N28 N27 Co1 118.8(4) . 2_655 ?
Co4 N27 Co1 98.9(2) . 2_655 ?
N29 N28 N27 178.3(7) . . ?
N31 N30 Co5 137.5(6) . . ?
N30 N31 N32 176.7(10) . . ?
N34 N33 Co5 130.2(7) . . ?
N35 N34 N33 175.6(9) . . ?
C6 O1 Co1 116.7(4) . . ?
C18 O2 Co2 116.9(4) . . ?
C30 O3 Co3 115.7(4) . . ?
C42 O4 Co4 114.9(4) . . ?
N1 C1 C2 121.5(8) . . ?
C3 C2 C1 119.8(8) . . ?
C2 C3 C4 119.6(8) . . ?
C5 C4 C3 118.5(8) . . ?
C4 C5 N1 122.1(7) . . ?
C4 C5 C6 125.0(7) . . ?
N1 C5 C6 112.7(6) . . ?
O1 C6 C7 119.2(7) . . ?
O1 C6 C5 117.3(6) . . ?
C7 C6 C5 123.5(7) . . ?
C12 C7 C8 120.1(8) . . ?
C12 C7 C6 122.7(7) . . ?
C8 C7 C6 116.8(7) . . ?
C9 C8 C7 118.5(9) . . ?
C8 C9 C10 120.5(9) . . ?
C11 C10 C9 121.0(10) . . ?
C10 C11 C12 119.3(10) . . ?
C7 C12 C11 120.5(9) . . ?
N2 C13 C14 122.5(7) . . ?
C13 C14 C15 119.2(8) . . ?
C14 C15 C16 119.5(7) . . ?
C17 C16 C15 118.4(8) . . ?
N2 C17 C16 121.5(7) . . ?
N2 C17 C18 113.7(6) . . ?
C16 C17 C18 124.8(7) . . ?
O2 C18 C19 118.9(7) . . ?
O2 C18 C17 117.1(6) . . ?
C19 C18 C17 124.0(6) . . ?
C24 C19 C20 113.8(10) . . ?
C24 C19 C18 123.6(8) . . ?
C20 C19 C18 118.3(9) . . ?
C21 C20 C19 116.9(13) . . ?
C20 C21 C22 118.6(13) . . ?
C23 C22 C21 116.1(15) . . ?
C22 C23 C24 123.7(14) . . ?
C19 C24 C23 126.3(11) . . ?
N3 C25 C26 123.5(7) . . ?
C27 C26 C25 118.5(7) . . ?
C26 C27 C28 119.5(7) . . ?
C29 C28 C27 118.5(8) . . ?
N3 C29 C28 121.6(6) . . ?
N3 C29 C30 113.8(5) . . ?
C28 C29 C30 124.6(7) . . ?
O3 C30 C31 118.5(6) . . ?
O3 C30 C29 117.7(6) . . ?
C31 C30 C29 123.8(6) . . ?
C36 C31 C32 120.4(8) . . ?
C36 C31 C30 120.6(7) . . ?
C32 C31 C30 118.5(9) . . ?
C31 C32 C33 116.6(12) . . ?
C32 C33 C34 119.4(12) . . ?
C35 C34 C33 119.4(12) . . ?
C34 C35 C36 121.6(12) . . ?
C31 C36 C35 122.0(9) . . ?
N4 C37 C38 122.6(7) . . ?
C39 C38 C37 119.6(8) . . ?
C38 C39 C40 119.3(7) . . ?
C41 C40 C39 118.5(7) . . ?
N4 C41 C40 121.8(6) . . ?
N4 C41 C42 113.4(5) . . ?
C40 C41 C42 124.6(6) . . ?
O4 C42 C43 120.5(6) . . ?
O4 C42 C41 119.1(6) . . ?
C43 C42 C41 120.4(6) . . ?
C48 C43 C44 119.3(7) . . ?
C48 C43 C42 121.6(7) . . ?
C44 C43 C42 119.1(6) . . ?
C45 C44 C43 120.7(9) . . ?
C46 C45 C44 119.1(10) . . ?
C45 C46 C47 122.2(9) . . ?
C46 C47 C48 119.0(10) . . ?
C43 C48 C47 119.6(9) . . ?
N5 C49 N8 110.2(5) . . ?
N5 C49 C50 125.3(5) . . ?
N8 C49 C50 124.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 997583'
