# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_global


data_CCDC882298
#TrackingRef 'web_deposit_cif_file_0_YanyuanCao_1365646654.CCDC 882298.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C140 H114 Co16 N16 O39, 2(C H4 O)'
_chemical_formula_sum            'C142 H122 Co16 N16 O41'
_chemical_formula_weight         3651.44

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   15.3342(4)
_cell_length_b                   16.9161(5)
_cell_length_c                   17.3028(8)
_cell_angle_alpha                97.768(2)
_cell_angle_beta                 107.154(2)
_cell_angle_gamma                115.7730(10)
_cell_volume                     3676.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8183
_cell_measurement_theta_min      2.391
_cell_measurement_theta_max      19.848

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1846
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_T_max  0.6991
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63012
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.34
_reflns_number_total             18213
_reflns_number_gt                8039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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.
During the refinement, 'dfix' restraint was used for reasonable bond distances
between C1 and C7. Thermal motion of all 'C, N, O' atoms are restrained by
commond 'delu' and 'simu'. The 'eadp' restrain was used to constrain the atoms
C1, C2, C3, C4, C5, C6 have the same anisotropic displacement parameters.
;

_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^)+(0.1432P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18213
_refine_ls_number_parameters     888
_refine_ls_number_restraints     789
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2411
_refine_ls_wR_factor_gt          0.2110
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.922
_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 -0.17873(7) 1.12893(6) 0.95208(6) 0.0649(2) Uani 1 1 d . . .
N1 N -0.2787(4) 1.0093(3) 0.9611(3) 0.0623(12) Uani 1 1 d U . .
O1 O -0.0936(6) 1.2826(5) 0.8803(5) 0.143(2) Uani 1 1 d U . .
Co2 Co -0.14900(6) 0.95071(5) 0.89444(5) 0.0557(2) Uani 1 1 d . . .
N2 N -0.0633(4) 1.2058(3) 1.0651(3) 0.0610(11) Uani 1 1 d U . .
O2 O -0.2348(4) 1.1992(3) 0.8969(3) 0.0923(14) Uani 1 1 d U . .
C1 C -0.2310(7) 1.3161(6) 0.8387(6) 0.1897(18) Uani 1 1 d GDU . .
C2 C -0.1986(6) 1.3643(6) 0.7842(6) 0.1897(18) Uani 1 1 d GU . .
H2 H -0.1470 1.3619 0.7677 0.228 Uiso 1 1 calc R . .
C3 C -0.2432(7) 1.4159(6) 0.7543(6) 0.1897(18) Uani 1 1 d GU . .
H3 H -0.2215 1.4481 0.7178 0.228 Uiso 1 1 calc R . .
C4 C -0.3203(7) 1.4194(6) 0.7789(6) 0.1897(18) Uani 1 1 d GU . .
H4 H -0.3501 1.4539 0.7589 0.228 Uiso 1 1 calc R . .
C5 C -0.3527(6) 1.3712(6) 0.8334(6) 0.1897(18) Uani 1 1 d GU . .
H5 H -0.4043 1.3736 0.8499 0.228 Uiso 1 1 calc R . .
C6 C -0.3081(7) 1.3196(6) 0.8633(6) 0.1897(18) Uani 1 1 d GU . .
H6 H -0.3298 1.2874 0.8998 0.228 Uiso 1 1 calc R . .
Co3 Co 0.06619(6) 0.96616(5) 0.90668(5) 0.0582(2) Uani 1 1 d . . .
N3 N -0.3742(4) 0.8404(4) 0.7699(4) 0.0760(14) Uani 1 1 d U . .
O3 O -0.4098(3) 0.8650(3) 0.9403(3) 0.0733(11) Uani 1 1 d U . .
Co4 Co -0.27344(8) 0.95405(7) 0.67509(6) 0.0773(3) Uani 1 1 d . . .
O4 O -0.2122(3) 0.9700(3) 0.9862(2) 0.0600(9) Uani 1 1 d U . .
N4 N -0.3581(5) 1.0268(4) 0.6713(4) 0.0819(15) Uani 1 1 d U . .
Co5 Co -0.02993(8) 1.01784(6) 0.73968(6) 0.0740(3) Uani 1 1 d . . .
O5 O 0.0804(4) 1.3292(3) 1.1736(3) 0.0800(12) Uani 1 1 d U . .
N5 N -0.2830(5) 0.9869(4) 0.5593(4) 0.0888(16) Uani 1 1 d U . .
Co6 Co 0.28931(7) 1.15273(6) 0.99627(6) 0.0642(2) Uani 1 1 d . . .
O6 O 0.0013(3) 1.1630(3) 1.0811(2) 0.0575(9) Uani 1 1 d U . .
N6 N -0.1372(4) 0.8357(3) 0.7599(3) 0.0621(12) Uani 1 1 d U . .
Co7 Co 0.04986(6) 1.13578(5) 0.98421(5) 0.0558(2) Uani 1 1 d . . .
O7 O -0.0999(3) 1.0872(3) 0.9017(2) 0.0621(10) Uani 1 1 d . . .
H7A H -0.1136 1.0922 0.8519 0.093 Uiso 1 1 d R . .
N7 N 0.1156(4) 1.1215(3) 0.8333(3) 0.0665(12) Uani 1 1 d U . .
C7 C -0.1805(9) 1.2660(7) 0.8744(7) 0.117(2) Uani 1 1 d DU . .
Co8 Co 0.15242(7) 1.25553(6) 1.17407(5) 0.0639(2) Uani 1 1 d . . .
N8 N 0.2839(4) 1.2361(3) 1.0868(3) 0.0636(12) Uani 1 1 d U . .
O8 O -0.4183(4) 0.8305(3) 0.6323(3) 0.0850(13) Uani 1 1 d U . .
O9 O -0.2764(3) 0.9190(3) 0.7884(3) 0.0695(11) Uani 1 1 d U . .
C9 C -0.4578(5) 0.9773(5) 0.9106(4) 0.0709(15) Uani 1 1 d U . .
C71 C -0.0995(7) 1.1543(5) 0.7197(5) 0.101(3) Uani 1 1 d U . .
H71A H -0.0410 1.2050 0.7672 0.151 Uiso 1 1 calc R . .
H71B H -0.1600 1.1620 0.7075 0.151 Uiso 1 1 calc R . .
H71C H -0.0817 1.1524 0.6710 0.151 Uiso 1 1 calc R . .
O10 O -0.1835(4) 0.8956(3) 0.6534(3) 0.0756(12) Uani 1 1 d U . .
C10 C -0.4356(6) 1.0655(5) 0.9370(5) 0.0849(18) Uani 1 1 d U . .
H10 H -0.3679 1.1103 0.9752 0.102 Uiso 1 1 calc R . .
O11 O -0.0770(3) 0.9299(3) 0.8116(2) 0.0594(9) Uani 1 1 d U . .
C11 C -0.5126(7) 1.0911(6) 0.9079(6) 0.098(2) Uani 1 1 d U . .
H11 H -0.4950 1.1526 0.9243 0.117 Uiso 1 1 calc R . .
O12 O 0.0337(4) 0.9498(3) 0.6941(3) 0.0864(13) Uani 1 1 d U . .
C12 C -0.6101(7) 1.0266(7) 0.8570(6) 0.113(2) Uani 1 1 d U . .
H12 H -0.6618 1.0429 0.8403 0.135 Uiso 1 1 calc R . .
O13 O 0.1123(4) 0.9293(3) 0.8147(3) 0.0793(12) Uani 1 1 d U . .
C13 C -0.6370(7) 0.9365(7) 0.8282(7) 0.121(3) Uani 1 1 d U . .
H13 H -0.7047 0.8920 0.7898 0.145 Uiso 1 1 calc R . .
O14 O 0.2963(4) 1.1836(3) 0.8938(3) 0.0788(12) Uani 1 1 d U . .
C14 C -0.5579(6) 0.9135(6) 0.8592(6) 0.103(2) Uani 1 1 d U . .
H14 H -0.5757 0.8519 0.8434 0.124 Uiso 1 1 calc R . .
O15 O 0.1237(3) 1.1047(3) 0.9150(2) 0.0601(10) Uani 1 1 d U . .
C15 C -0.3775(5) 0.9482(5) 0.9403(4) 0.0646(14) Uani 1 1 d U . .
O16 O 0.2946(4) 1.3488(3) 1.1864(3) 0.0841(13) Uani 1 1 d U . .
C16 C -0.0759(6) 1.3379(5) 1.1075(5) 0.0881(18) Uani 1 1 d U . .
C17 C -0.0286(7) 1.4273(5) 1.1111(7) 0.115(2) Uani 1 1 d U . .
H17 H 0.0425 1.4581 1.1206 0.138 Uiso 1 1 calc R . .
O17 O 0.1858(3) 1.1805(3) 1.0941(2) 0.0570(9) Uani 1 1 d U . .
O18 O 0.0826(4) 1.2657(3) 0.9654(3) 0.0817(13) Uani 1 1 d U . .
H18A H 0.0330 1.2761 0.9425 0.122 Uiso 1 1 d R . .
C18 C -0.0827(8) 1.4732(6) 1.1010(7) 0.136(3) Uani 1 1 d U . .
H18 H -0.0514 1.5330 1.0980 0.163 Uiso 1 1 calc R . .
C19 C -0.1870(8) 1.4286(7) 1.0954(7) 0.137(3) Uani 1 1 d U . .
H19 H -0.2227 1.4613 1.0939 0.165 Uiso 1 1 calc R . .
O20 O -0.1229(4) 1.0699(3) 0.7397(3) 0.0772(12) Uani 1 1 d U . .
H20A H -0.1768 1.0609 0.7500 0.116 Uiso 1 1 d R . .
C20 C -0.2347(7) 1.3419(6) 1.0922(6) 0.114(2) Uani 1 1 d U . .
H20 H -0.3050 1.3120 1.0853 0.137 Uiso 1 1 calc R . .
O19 O 0.0000 1.0000 1.0000 0.0535(13) Uani 1 2 d S . .
C21 C -0.1788(6) 1.2955(6) 1.0991(5) 0.095(2) Uani 1 1 d U . .
H21 H -0.2118 1.2342 1.0981 0.115 Uiso 1 1 calc R . .
C22 C -0.0147(6) 1.2872(4) 1.1168(5) 0.0714(15) Uani 1 1 d U . .
C23 C -0.5465(6) 0.7201(5) 0.6726(5) 0.0874(18) Uani 1 1 d U . .
C24 C -0.5822(8) 0.6970(7) 0.7352(7) 0.127(3) Uani 1 1 d U . .
H24 H -0.5390 0.7306 0.7920 0.152 Uiso 1 1 calc R . .
C25 C -0.6851(8) 0.6219(7) 0.7127(8) 0.148(4) Uani 1 1 d U . .
H25 H -0.7073 0.6060 0.7557 0.178 Uiso 1 1 calc R . .
C26 C -0.7478(9) 0.5755(8) 0.6360(8) 0.144(3) Uani 1 1 d U . .
H26 H -0.8153 0.5273 0.6227 0.172 Uiso 1 1 calc R . .
C27 C -0.7132(8) 0.5986(7) 0.5723(7) 0.136(3) Uani 1 1 d U . .
H27 H -0.7593 0.5650 0.5160 0.163 Uiso 1 1 calc R . .
C28 C -0.6134(7) 0.6692(6) 0.5886(6) 0.114(3) Uani 1 1 d U . .
H28 H -0.5919 0.6820 0.5446 0.137 Uiso 1 1 calc R . .
C29 C -0.4413(6) 0.8004(5) 0.6912(5) 0.0790(16) Uani 1 1 d U . .
C30 C -0.3991(6) 1.0411(5) 0.7242(5) 0.0885(18) Uani 1 1 d U . .
H30 H -0.3945 1.0148 0.7680 0.106 Uiso 1 1 calc R . .
C31 C -0.4487(6) 1.0926(6) 0.7196(5) 0.100(2) Uani 1 1 d U . .
H31 H -0.4776 1.1012 0.7580 0.120 Uiso 1 1 calc R . .
C32 C -0.4523(7) 1.1312(6) 0.6524(6) 0.110(2) Uani 1 1 d U . .
H32 H -0.4828 1.1683 0.6474 0.132 Uiso 1 1 calc R . .
C33 C -0.4140(7) 1.1168(6) 0.5958(5) 0.0975(19) Uani 1 1 d U . .
C34 C -0.4191(7) 1.1557(6) 0.5291(6) 0.112(2) Uani 1 1 d U . .
H34 H -0.4492 1.1929 0.5235 0.134 Uiso 1 1 calc R . .
C35 C -0.3796(8) 1.1381(6) 0.4738(6) 0.118(2) Uani 1 1 d U . .
H35 H -0.3858 1.1626 0.4288 0.141 Uiso 1 1 calc R . .
C36 C -0.3269(7) 1.0823(6) 0.4790(5) 0.106(2) Uani 1 1 d U . .
C37 C -0.2834(8) 1.0607(7) 0.4247(6) 0.116(2) Uani 1 1 d U . .
H37 H -0.2848 1.0838 0.3788 0.139 Uiso 1 1 calc R . .
C38 C -0.2385(8) 1.0060(7) 0.4376(6) 0.118(2) Uani 1 1 d U . .
H38 H -0.2063 0.9937 0.4034 0.141 Uiso 1 1 calc R . .
C39 C -0.2444(7) 0.9700(6) 0.5053(5) 0.103(2) Uani 1 1 d U . .
H39 H -0.2181 0.9300 0.5126 0.124 Uiso 1 1 calc R . .
C40 C -0.3682(6) 1.0627(5) 0.6056(5) 0.0866(17) Uani 1 1 d U . .
C41 C -0.3252(6) 1.0415(5) 0.5467(5) 0.0880(17) Uani 1 1 d U . .
C42 C -0.2510(6) 0.7332(5) 0.6184(4) 0.0783(16) Uani 1 1 d U . .
C43 C -0.2234(8) 0.6662(6) 0.6274(5) 0.107(2) Uani 1 1 d U . .
H43 H -0.1649 0.6794 0.6746 0.129 Uiso 1 1 calc R . .
C44 C -0.2821(9) 0.5787(7) 0.5668(7) 0.137(3) Uani 1 1 d U . .
H44 H -0.2631 0.5339 0.5725 0.164 Uiso 1 1 calc R . .
C45 C -0.3667(9) 0.5619(7) 0.5001(7) 0.135(3) Uani 1 1 d U . .
H45 H -0.4050 0.5040 0.4598 0.162 Uiso 1 1 calc R . .
C46 C -0.4005(8) 0.6214(7) 0.4866(6) 0.120(3) Uani 1 1 d U . .
H46 H -0.4611 0.6060 0.4405 0.144 Uiso 1 1 calc R . .
C47 C -0.3361(6) 0.7112(6) 0.5490(5) 0.098(2) Uani 1 1 d U . .
H47 H -0.3542 0.7562 0.5411 0.118 Uiso 1 1 calc R . .
C48 C -0.1874(5) 0.8263(5) 0.6812(4) 0.0682(14) Uani 1 1 d U . .
C49 C 0.0671(6) 0.8258(4) 0.6812(4) 0.110(2) Uani 1 1 d GU . .
C50 C 0.0949(6) 0.7697(5) 0.7217(4) 0.148(3) Uani 1 1 d GU . .
H50 H 0.1184 0.7839 0.7805 0.178 Uiso 1 1 calc R . .
C51 C 0.0877(7) 0.6922(5) 0.6743(6) 0.190(4) Uani 1 1 d GU . .
H51 H 0.1063 0.6546 0.7013 0.228 Uiso 1 1 calc R . .
C52 C 0.0526(8) 0.6708(5) 0.5864(5) 0.207(4) Uani 1 1 d GU . .
H52 H 0.0477 0.6190 0.5547 0.249 Uiso 1 1 calc R . .
C53 C 0.0247(8) 0.7270(6) 0.5459(3) 0.199(4) Uani 1 1 d GU . .
H53 H 0.0012 0.7127 0.4871 0.238 Uiso 1 1 calc R . .
C54 C 0.0320(7) 0.8045(6) 0.5933(4) 0.166(3) Uani 1 1 d GU . .
H54 H 0.0133 0.8421 0.5662 0.199 Uiso 1 1 calc R . .
C55 C 0.0729(6) 0.9081(6) 0.7355(5) 0.0850(17) Uani 1 1 d U . .
C56 C 0.2138(5) 1.1830(5) 0.7524(4) 0.107(2) Uani 1 1 d GU . .
C57 C 0.1280(5) 1.1793(6) 0.6917(5) 0.179(4) Uani 1 1 d GU . .
H57 H 0.0664 1.1633 0.7006 0.214 Uiso 1 1 calc R . .
C58 C 0.1345(6) 1.1998(7) 0.6177(5) 0.210(4) Uani 1 1 d GU . .
H58 H 0.0771 1.1973 0.5771 0.252 Uiso 1 1 calc R . .
C59 C 0.2266(7) 1.2238(7) 0.6044(4) 0.193(4) Uani 1 1 d GU . .
H59 H 0.2309 1.2375 0.5549 0.231 Uiso 1 1 calc R . .
C60 C 0.3123(6) 1.2274(6) 0.6651(5) 0.166(4) Uani 1 1 d GU . .
H60 H 0.3740 1.2435 0.6562 0.199 Uiso 1 1 calc R . .
C61 C 0.3059(5) 1.2070(5) 0.7391(4) 0.136(3) Uani 1 1 d GU . .
H61 H 0.3632 1.2094 0.7797 0.163 Uiso 1 1 calc R . .
C62 C 0.2068(6) 1.1604(5) 0.8326(5) 0.0752(15) Uani 1 1 d U . .
C63 C 0.4318(6) 1.3889(5) 1.1341(6) 0.0948(19) Uani 1 1 d U . .
C64 C 0.4625(7) 1.3817(6) 1.0711(7) 0.112(2) Uani 1 1 d U . .
H64 H 0.4177 1.3309 1.0227 0.135 Uiso 1 1 calc R . .
C65 C 0.5592(7) 1.4473(7) 1.0743(8) 0.131(3) Uani 1 1 d U . .
H65 H 0.5791 1.4383 1.0295 0.157 Uiso 1 1 calc R . .
C66 C 0.6242(9) 1.5236(8) 1.1419(9) 0.160(4) Uani 1 1 d U . .
H66 H 0.6857 1.5697 1.1415 0.192 Uiso 1 1 calc R . .
C67 C 0.5988(9) 1.5339(8) 1.2145(10) 0.170(4) Uani 1 1 d U . .
H67 H 0.6448 1.5846 1.2629 0.204 Uiso 1 1 calc R . .
C68 C 0.5031(8) 1.4657(6) 1.2102(8) 0.147(3) Uani 1 1 d U . .
H68 H 0.4850 1.4698 1.2568 0.177 Uiso 1 1 calc R . .
C69 C 0.3300(5) 1.3199(5) 1.1361(5) 0.0768(16) Uani 1 1 d U . .
C70 C 0.1685(7) 1.3379(6) 0.9607(7) 0.127(3) Uani 1 1 d U . .
H70A H 0.2235 1.3231 0.9675 0.191 Uiso 1 1 calc R . .
H70B H 0.1940 1.3930 1.0050 0.191 Uiso 1 1 calc R . .
H70C H 0.1476 1.3477 0.9065 0.191 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0663(5) 0.0606(5) 0.0805(6) 0.0299(4) 0.0254(5) 0.0422(4)
N1 0.061(3) 0.065(3) 0.073(3) 0.028(2) 0.024(2) 0.042(2)
O1 0.150(5) 0.124(5) 0.231(7) 0.114(5) 0.097(5) 0.100(5)
Co2 0.0618(5) 0.0573(5) 0.0613(5) 0.0264(4) 0.0243(4) 0.0385(4)
N2 0.072(3) 0.061(3) 0.076(3) 0.032(2) 0.034(2) 0.049(2)
O2 0.099(3) 0.085(3) 0.117(4) 0.046(3) 0.033(3) 0.067(3)
C1 0.172(3) 0.143(3) 0.262(3) 0.093(2) 0.043(3) 0.104(2)
C2 0.172(3) 0.143(3) 0.262(3) 0.093(2) 0.043(3) 0.104(2)
C3 0.172(3) 0.143(3) 0.262(3) 0.093(2) 0.043(3) 0.104(2)
C4 0.172(3) 0.143(3) 0.262(3) 0.093(2) 0.043(3) 0.104(2)
C5 0.172(3) 0.143(3) 0.262(3) 0.093(2) 0.043(3) 0.104(2)
C6 0.172(3) 0.143(3) 0.262(3) 0.093(2) 0.043(3) 0.104(2)
Co3 0.0637(5) 0.0591(5) 0.0660(5) 0.0276(4) 0.0286(4) 0.0382(4)
N3 0.076(3) 0.075(3) 0.077(3) 0.031(3) 0.023(3) 0.041(3)
O3 0.071(3) 0.062(2) 0.096(3) 0.029(2) 0.035(2) 0.038(2)
Co4 0.0886(7) 0.0806(6) 0.0691(6) 0.0331(5) 0.0209(5) 0.0513(5)
O4 0.065(2) 0.065(2) 0.070(2) 0.0300(19) 0.030(2) 0.043(2)
N4 0.091(4) 0.091(3) 0.067(3) 0.030(3) 0.015(3) 0.057(3)
Co5 0.0837(6) 0.0763(6) 0.0754(6) 0.0332(5) 0.0346(5) 0.0463(5)
O5 0.074(3) 0.062(2) 0.101(3) 0.018(2) 0.021(2) 0.042(2)
N5 0.113(4) 0.084(4) 0.071(3) 0.031(3) 0.026(3) 0.055(3)
Co6 0.0669(5) 0.0638(5) 0.0799(6) 0.0339(4) 0.0362(5) 0.0396(4)
O6 0.063(2) 0.058(2) 0.068(2) 0.0285(18) 0.028(2) 0.0402(19)
N6 0.075(3) 0.062(3) 0.059(3) 0.021(2) 0.032(2) 0.038(2)
Co7 0.0624(5) 0.0561(5) 0.0653(5) 0.0286(4) 0.0286(4) 0.0383(4)
O7 0.076(3) 0.065(2) 0.062(2) 0.033(2) 0.025(2) 0.047(2)
N7 0.078(3) 0.067(3) 0.072(3) 0.035(2) 0.041(3) 0.040(2)
C7 0.122(5) 0.098(4) 0.165(5) 0.062(4) 0.060(4) 0.074(4)
Co8 0.0698(6) 0.0580(5) 0.0746(6) 0.0230(4) 0.0293(5) 0.0395(4)
N8 0.061(3) 0.059(3) 0.080(3) 0.032(2) 0.029(2) 0.033(2)
O8 0.089(3) 0.093(3) 0.068(3) 0.032(2) 0.016(2) 0.048(3)
O9 0.070(3) 0.077(3) 0.069(3) 0.037(2) 0.023(2) 0.042(2)
C9 0.068(3) 0.079(3) 0.085(4) 0.037(3) 0.034(3) 0.047(3)
C71 0.108(6) 0.066(4) 0.101(5) 0.030(4) 0.001(5) 0.045(4)
O10 0.087(3) 0.075(3) 0.067(3) 0.028(2) 0.026(2) 0.043(2)
C10 0.079(4) 0.094(4) 0.105(5) 0.033(3) 0.043(3) 0.058(3)
O11 0.068(2) 0.057(2) 0.063(2) 0.0255(18) 0.029(2) 0.0355(19)
C11 0.097(4) 0.103(4) 0.126(5) 0.046(4) 0.052(4) 0.070(4)
O12 0.102(3) 0.096(3) 0.086(3) 0.036(3) 0.044(3) 0.062(3)
C12 0.089(4) 0.128(5) 0.147(6) 0.055(5) 0.043(4) 0.074(4)
O13 0.084(3) 0.096(3) 0.082(3) 0.034(3) 0.042(3) 0.056(3)
C13 0.081(4) 0.123(5) 0.153(6) 0.044(5) 0.027(4) 0.059(4)
O14 0.080(3) 0.092(3) 0.091(3) 0.051(3) 0.047(2) 0.050(3)
C14 0.074(4) 0.102(4) 0.132(5) 0.041(4) 0.025(4) 0.052(3)
O15 0.072(3) 0.061(2) 0.067(2) 0.0341(19) 0.036(2) 0.041(2)
C15 0.068(3) 0.072(3) 0.070(3) 0.028(3) 0.032(3) 0.043(3)
O16 0.080(3) 0.065(3) 0.112(4) 0.021(2) 0.047(3) 0.036(2)
C16 0.087(4) 0.069(3) 0.121(4) 0.025(3) 0.037(3) 0.054(3)
C17 0.095(4) 0.069(4) 0.181(6) 0.034(4) 0.041(4) 0.052(3)
O17 0.057(2) 0.057(2) 0.069(2) 0.0282(18) 0.0273(19) 0.0342(18)
O18 0.087(3) 0.067(3) 0.114(4) 0.050(3) 0.048(3) 0.046(2)
C18 0.112(5) 0.077(4) 0.212(7) 0.040(5) 0.038(5) 0.060(4)
C19 0.110(5) 0.103(5) 0.203(7) 0.023(5) 0.043(5) 0.075(4)
O20 0.080(3) 0.071(3) 0.082(3) 0.036(2) 0.026(2) 0.040(2)
C20 0.096(4) 0.102(4) 0.165(6) 0.033(5) 0.051(4) 0.068(4)
O19 0.058(3) 0.058(3) 0.056(3) 0.023(2) 0.019(3) 0.039(3)
C21 0.089(4) 0.089(4) 0.128(5) 0.033(4) 0.051(4) 0.056(3)
C22 0.075(3) 0.062(3) 0.090(4) 0.027(3) 0.033(3) 0.044(3)
C23 0.087(4) 0.076(4) 0.099(4) 0.019(3) 0.030(3) 0.047(3)
C24 0.106(5) 0.108(5) 0.123(5) 0.017(4) 0.040(4) 0.028(4)
C25 0.107(5) 0.130(6) 0.138(6) 0.007(5) 0.045(5) 0.014(5)
C26 0.103(5) 0.119(6) 0.144(6) 0.002(5) 0.035(5) 0.023(5)
C27 0.105(5) 0.111(5) 0.131(6) -0.001(5) 0.016(5) 0.036(4)
C28 0.100(5) 0.100(5) 0.111(5) 0.015(4) 0.025(4) 0.040(4)
C29 0.080(3) 0.077(3) 0.083(4) 0.020(3) 0.024(3) 0.049(3)
C30 0.089(4) 0.094(4) 0.075(4) 0.026(3) 0.013(3) 0.053(3)
C31 0.094(4) 0.115(5) 0.090(4) 0.019(4) 0.018(4) 0.065(4)
C32 0.105(5) 0.113(5) 0.105(5) 0.026(4) 0.004(4) 0.075(4)
C33 0.102(4) 0.092(4) 0.094(4) 0.031(3) 0.010(3) 0.063(3)
C34 0.115(5) 0.104(5) 0.107(5) 0.042(4) 0.010(4) 0.067(4)
C35 0.127(6) 0.109(5) 0.102(5) 0.054(4) 0.006(4) 0.065(4)
C36 0.118(5) 0.106(4) 0.083(4) 0.045(3) 0.016(3) 0.059(3)
C37 0.134(6) 0.113(5) 0.087(5) 0.044(4) 0.028(4) 0.057(4)
C38 0.140(6) 0.121(5) 0.085(4) 0.040(4) 0.035(4) 0.064(4)
C39 0.133(5) 0.107(5) 0.076(4) 0.039(4) 0.033(4) 0.069(4)
C40 0.090(4) 0.085(4) 0.074(4) 0.027(3) 0.007(3) 0.050(3)
C41 0.097(4) 0.089(4) 0.070(4) 0.038(3) 0.013(3) 0.049(3)
C42 0.089(4) 0.082(3) 0.065(3) 0.022(3) 0.029(3) 0.045(3)
C43 0.134(5) 0.086(4) 0.089(4) 0.010(3) 0.028(4) 0.058(4)
C44 0.158(6) 0.090(5) 0.120(6) 0.008(4) 0.026(5) 0.054(5)
C45 0.145(6) 0.092(5) 0.118(6) -0.005(5) 0.028(5) 0.045(5)
C46 0.124(5) 0.101(5) 0.096(5) 0.008(4) 0.030(4) 0.041(4)
C47 0.098(5) 0.087(4) 0.089(4) 0.014(3) 0.029(3) 0.040(4)
C48 0.081(3) 0.071(3) 0.065(3) 0.025(2) 0.030(3) 0.047(3)
C49 0.148(5) 0.128(5) 0.101(4) 0.040(4) 0.062(4) 0.098(4)
C50 0.197(7) 0.149(6) 0.129(5) 0.034(5) 0.052(6) 0.122(5)
C51 0.255(8) 0.171(7) 0.161(6) 0.021(6) 0.052(7) 0.148(6)
C52 0.278(9) 0.178(7) 0.165(7) 0.009(6) 0.046(7) 0.153(7)
C53 0.264(8) 0.178(8) 0.158(6) 0.018(6) 0.048(7) 0.147(7)
C54 0.229(7) 0.158(6) 0.120(5) 0.030(5) 0.048(6) 0.123(6)
C55 0.094(4) 0.101(4) 0.089(4) 0.042(3) 0.050(3) 0.060(3)
C56 0.122(5) 0.145(5) 0.105(4) 0.079(4) 0.071(4) 0.079(4)
C57 0.155(6) 0.245(8) 0.142(6) 0.121(6) 0.064(5) 0.084(6)
C58 0.182(7) 0.272(8) 0.161(7) 0.140(6) 0.069(6) 0.080(7)
C59 0.191(8) 0.245(8) 0.154(7) 0.118(6) 0.092(6) 0.089(7)
C60 0.182(7) 0.205(7) 0.141(6) 0.086(6) 0.107(5) 0.086(6)
C61 0.156(6) 0.166(6) 0.129(5) 0.078(5) 0.096(5) 0.081(5)
C62 0.088(4) 0.084(4) 0.087(4) 0.049(3) 0.050(3) 0.054(3)
C63 0.081(4) 0.063(3) 0.156(5) 0.029(3) 0.064(3) 0.038(3)
C64 0.094(4) 0.089(4) 0.157(6) 0.046(4) 0.068(4) 0.035(4)
C65 0.093(5) 0.107(5) 0.196(7) 0.043(5) 0.080(5) 0.039(4)
C66 0.116(6) 0.111(6) 0.220(8) 0.023(6) 0.084(5) 0.027(4)
C67 0.117(6) 0.106(6) 0.230(8) 0.002(6) 0.079(5) 0.018(4)
C68 0.104(5) 0.092(5) 0.209(7) -0.002(5) 0.076(5) 0.022(4)
C69 0.070(3) 0.067(3) 0.109(4) 0.035(3) 0.040(3) 0.041(2)
C70 0.093(6) 0.100(6) 0.173(8) 0.080(6) 0.035(6) 0.036(5)

_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 O2 1.943(5) . ?
Co1 O7 1.978(4) . ?
Co1 N2 1.979(5) . ?
Co1 N1 1.999(5) . ?
N1 C15 1.307(8) . ?
N1 O4 1.440(6) . ?
O1 C7 1.205(10) . ?
Co2 O9 2.044(4) . ?
Co2 O7 2.066(4) . ?
Co2 O17 2.093(4) 2_577 ?
Co2 O11 2.128(4) . ?
Co2 O4 2.148(4) . ?
Co2 O19 2.1729(8) . ?
N2 C22 1.278(8) . ?
N2 O6 1.448(5) . ?
O2 C7 1.270(11) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.460(7) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
Co3 O6 2.044(4) 2_577 ?
Co3 O13 2.050(4) . ?
Co3 O15 2.081(4) . ?
Co3 O11 2.081(4) . ?
Co3 O4 2.127(4) 2_577 ?
Co3 O19 2.2776(8) . ?
N3 C29 1.300(9) . ?
N3 O9 1.409(7) . ?
O3 C15 1.272(7) . ?
O3 Co6 2.021(4) 2_577 ?
Co4 O20 2.090(5) . ?
Co4 O10 2.100(5) . ?
Co4 O8 2.104(5) . ?
Co4 O9 2.131(4) . ?
Co4 N5 2.131(6) . ?
Co4 N4 2.137(6) . ?
Co4 H20A 1.7455 . ?
O4 Co6 2.012(4) 2_577 ?
O4 Co3 2.127(4) 2_577 ?
N4 C30 1.305(9) . ?
N4 C40 1.359(9) . ?
Co5 O20 1.975(5) . ?
Co5 O12 2.021(5) . ?
Co5 N7 2.092(6) . ?
Co5 O11 2.092(4) . ?
Co5 O10 2.216(5) . ?
O5 C22 1.289(8) . ?
O5 Co8 1.991(4) . ?
N5 C39 1.307(10) . ?
N5 C41 1.345(9) . ?
Co6 O14 1.935(4) . ?
Co6 N8 2.008(5) . ?
Co6 O4 2.012(4) 2_577 ?
Co6 O3 2.021(4) 2_577 ?
Co6 O15 2.208(4) . ?
O6 Co3 2.044(4) 2_577 ?
O6 Co8 2.092(4) . ?
O6 Co7 2.098(4) . ?
N6 C48 1.300(8) . ?
N6 O11 1.429(6) . ?
N6 Co8 2.015(5) 2_577 ?
Co7 O7 2.024(4) . ?
Co7 O15 2.034(4) . ?
Co7 O17 2.105(4) . ?
Co7 O18 2.126(4) . ?
Co7 O19 2.1681(7) . ?
O7 H7A 0.8500 . ?
N7 C62 1.265(8) . ?
N7 O15 1.460(6) . ?
Co8 O16 1.983(5) . ?
Co8 N6 2.015(5) 2_577 ?
Co8 O17 2.072(4) . ?
N8 C69 1.298(8) . ?
N8 O17 1.441(6) . ?
O8 C29 1.272(8) . ?
C9 C14 1.344(10) . ?
C9 C10 1.354(9) . ?
C9 C15 1.499(9) . ?
C71 O20 1.431(8) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
O10 C48 1.311(7) . ?
C10 C11 1.410(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.322(12) . ?
C11 H11 0.9300 . ?
O12 C55 1.273(9) . ?
C12 C13 1.368(12) . ?
C12 H12 0.9300 . ?
O13 C55 1.250(8) . ?
C13 C14 1.411(11) . ?
C13 H13 0.9300 . ?
O14 C62 1.312(8) . ?
C14 H14 0.9300 . ?
O16 C69 1.298(8) . ?
C16 C17 1.346(10) . ?
C16 C21 1.370(10) . ?
C16 C22 1.513(9) . ?
C17 C18 1.353(11) . ?
C17 H17 0.9300 . ?
O17 Co2 2.093(4) 2_577 ?
O18 C70 1.387(9) . ?
O18 H18A 0.8499 . ?
C18 C19 1.406(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.307(12) . ?
C19 H19 0.9300 . ?
O20 H20A 0.8499 . ?
C20 C21 1.384(10) . ?
C20 H20 0.9300 . ?
O19 Co7 2.1681(7) 2_577 ?
O19 Co2 2.1729(8) 2_577 ?
O19 Co3 2.2776(8) 2_577 ?
C21 H21 0.9300 . ?
C23 C24 1.380(12) . ?
C23 C28 1.387(11) . ?
C23 C29 1.490(10) . ?
C24 C25 1.419(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.270(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(13) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C30 C31 1.379(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.327(12) . ?
C32 H32 0.9300 . ?
C33 C40 1.376(10) . ?
C33 C34 1.401(11) . ?
C34 C35 1.339(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.482(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(12) . ?
C36 C41 1.437(10) . ?
C37 C38 1.379(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.399(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.452(11) . ?
C42 C47 1.347(10) . ?
C42 C43 1.384(11) . ?
C42 C48 1.479(9) . ?
C43 C44 1.402(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.344(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.335(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.439(11) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 C55 1.522(9) . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C56 C62 1.509(8) . ?
C57 C58 1.3900 . ?
C57 H57 0.9300 . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C63 C64 1.320(11) . ?
C63 C68 1.440(13) . ?
C63 C69 1.502(10) . ?
C64 C65 1.393(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.347(14) . ?
C65 H65 0.9300 . ?
C66 C67 1.430(16) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(13) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O7 117.3(2) . . ?
O2 Co1 N2 111.7(2) . . ?
O7 Co1 N2 97.73(18) . . ?
O2 Co1 N1 118.9(2) . . ?
O7 Co1 N1 99.32(18) . . ?
N2 Co1 N1 109.2(2) . . ?
C15 N1 O4 110.6(5) . . ?
C15 N1 Co1 146.0(4) . . ?
O4 N1 Co1 101.8(3) . . ?
O9 Co2 O7 86.49(16) . . ?
O9 Co2 O17 100.99(16) . 2_577 ?
O7 Co2 O17 171.76(16) . 2_577 ?
O9 Co2 O11 87.36(16) . . ?
O7 Co2 O11 95.53(15) . . ?
O17 Co2 O11 88.33(14) 2_577 . ?
O9 Co2 O4 97.27(16) . . ?
O7 Co2 O4 86.46(15) . . ?
O17 Co2 O4 89.14(15) 2_577 . ?
O11 Co2 O4 175.08(15) . . ?
O9 Co2 O19 171.48(13) . . ?
O7 Co2 O19 87.02(11) . . ?
O17 Co2 O19 85.85(11) 2_577 . ?
O11 Co2 O19 87.78(11) . . ?
O4 Co2 O19 87.83(11) . . ?
C22 N2 O6 110.7(5) . . ?
C22 N2 Co1 140.8(4) . . ?
O6 N2 Co1 105.7(3) . . ?
C7 O2 Co1 122.8(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 120.5(8) . . ?
C6 C1 C7 119.4(8) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O6 Co3 O13 94.04(17) 2_577 . ?
O6 Co3 O15 167.19(15) 2_577 . ?
O13 Co3 O15 98.77(17) . . ?
O6 Co3 O11 89.10(15) 2_577 . ?
O13 Co3 O11 88.92(17) . . ?
O15 Co3 O11 91.09(15) . . ?
O6 Co3 O4 99.63(15) 2_577 2_577 ?
O13 Co3 O4 99.36(17) . 2_577 ?
O15 Co3 O4 78.39(15) . 2_577 ?
O11 Co3 O4 167.44(15) . 2_577 ?
O6 Co3 O19 84.44(11) 2_577 . ?
O13 Co3 O19 174.92(14) . . ?
O15 Co3 O19 82.79(10) . . ?
O11 Co3 O19 86.21(10) . . ?
O4 Co3 O19 85.68(10) 2_577 . ?
C29 N3 O9 118.3(6) . . ?
C15 O3 Co6 111.5(4) . 2_577 ?
O20 Co4 O10 80.93(18) . . ?
O20 Co4 O8 168.72(18) . . ?
O10 Co4 O8 97.43(19) . . ?
O20 Co4 O9 92.47(17) . . ?
O10 Co4 O9 95.74(17) . . ?
O8 Co4 O9 76.54(18) . . ?
O20 Co4 N5 90.8(2) . . ?
O10 Co4 N5 87.9(2) . . ?
O8 Co4 N5 100.3(2) . . ?
O9 Co4 N5 175.4(2) . . ?
O20 Co4 N4 96.2(2) . . ?
O10 Co4 N4 165.4(2) . . ?
O8 Co4 N4 88.1(2) . . ?
O9 Co4 N4 98.7(2) . . ?
N5 Co4 N4 77.7(2) . . ?
O20 Co4 H20A 23.5 . . ?
O10 Co4 H20A 102.2 . . ?
O8 Co4 H20A 151.2 . . ?
O9 Co4 H20A 80.6 . . ?
N5 Co4 H20A 101.3 . . ?
N4 Co4 H20A 78.1 . . ?
N1 O4 Co6 112.2(3) . 2_577 ?
N1 O4 Co3 125.9(3) . 2_577 ?
Co6 O4 Co3 101.16(16) 2_577 2_577 ?
N1 O4 Co2 112.2(3) . . ?
Co6 O4 Co2 107.68(17) 2_577 . ?
Co3 O4 Co2 95.38(15) 2_577 . ?
C30 N4 C40 117.6(7) . . ?
C30 N4 Co4 128.0(5) . . ?
C40 N4 Co4 114.5(5) . . ?
O20 Co5 O12 159.2(2) . . ?
O20 Co5 N7 102.84(19) . . ?
O12 Co5 N7 93.4(2) . . ?
O20 Co5 O11 97.63(17) . . ?
O12 Co5 O11 92.67(18) . . ?
N7 Co5 O11 98.60(17) . . ?
O20 Co5 O10 80.70(18) . . ?
O12 Co5 O10 85.05(19) . . ?
N7 Co5 O10 171.54(18) . . ?
O11 Co5 O10 73.20(16) . . ?
C22 O5 Co8 113.5(4) . . ?
C39 N5 C41 116.9(7) . . ?
C39 N5 Co4 129.4(6) . . ?
C41 N5 Co4 113.3(5) . . ?
O14 Co6 N8 120.4(2) . . ?
O14 Co6 O4 130.54(19) . 2_577 ?
N8 Co6 O4 100.99(18) . 2_577 ?
O14 Co6 O3 113.04(19) . 2_577 ?
N8 Co6 O3 103.86(19) . 2_577 ?
O4 Co6 O3 78.30(17) 2_577 2_577 ?
O14 Co6 O15 76.02(17) . . ?
N8 Co6 O15 90.39(17) . . ?
O4 Co6 O15 77.96(15) 2_577 . ?
O3 Co6 O15 154.23(16) 2_577 . ?
N2 O6 Co3 117.3(3) . 2_577 ?
N2 O6 Co8 111.4(3) . . ?
Co3 O6 Co8 114.81(17) 2_577 . ?
N2 O6 Co7 115.8(3) . . ?
Co3 O6 Co7 98.83(15) 2_577 . ?
Co8 O6 Co7 96.36(15) . . ?
C48 N6 O11 112.1(5) . . ?
C48 N6 Co8 132.1(4) . 2_577 ?
O11 N6 Co8 114.3(3) . 2_577 ?
O7 Co7 O15 106.21(16) . . ?
O7 Co7 O6 86.88(15) . . ?
O15 Co7 O6 164.76(15) . . ?
O7 Co7 O17 164.17(16) . . ?
O15 Co7 O17 88.03(15) . . ?
O6 Co7 O17 78.13(15) . . ?
O7 Co7 O18 86.55(17) . . ?
O15 Co7 O18 97.23(17) . . ?
O6 Co7 O18 91.21(16) . . ?
O17 Co7 O18 98.73(17) . . ?
O7 Co7 O19 88.22(11) . . ?
O15 Co7 O19 86.67(11) . . ?
O6 Co7 O19 85.97(10) . . ?
O17 Co7 O19 85.68(10) . . ?
O18 Co7 O19 174.18(13) . . ?
Co1 O7 Co7 112.60(19) . . ?
Co1 O7 Co2 109.73(18) . . ?
Co7 O7 Co2 95.06(15) . . ?
Co1 O7 H7A 107.6 . . ?
Co7 O7 H7A 121.6 . . ?
Co2 O7 H7A 109.3 . . ?
C62 N7 O15 109.0(5) . . ?
C62 N7 Co5 131.4(5) . . ?
O15 N7 Co5 108.9(3) . . ?
O1 C7 O2 119.6(7) . . ?
O1 C7 C1 123.7(10) . . ?
O2 C7 C1 116.6(9) . . ?
O16 Co8 O5 102.1(2) . . ?
O16 Co8 N6 120.0(2) . 2_577 ?
O5 Co8 N6 121.8(2) . 2_577 ?
O16 Co8 O17 77.91(17) . . ?
O5 Co8 O17 141.68(18) . . ?
N6 Co8 O17 88.47(17) 2_577 . ?
O16 Co8 O6 141.01(19) . . ?
O5 Co8 O6 77.99(17) . . ?
N6 Co8 O6 90.25(18) 2_577 . ?
O17 Co8 O6 79.03(15) . . ?
C69 N8 O17 109.9(5) . . ?
C69 N8 Co6 144.7(5) . . ?
O17 N8 Co6 105.2(3) . . ?
C29 O8 Co4 114.4(5) . . ?
N3 O9 Co2 119.1(3) . . ?
N3 O9 Co4 109.6(3) . . ?
Co2 O9 Co4 126.7(2) . . ?
C14 C9 C10 117.6(7) . . ?
C14 C9 C15 119.6(6) . . ?
C10 C9 C15 122.8(6) . . ?
O20 C71 H71A 109.5 . . ?
O20 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O20 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C48 O10 Co4 120.0(4) . . ?
C48 O10 Co5 105.9(4) . . ?
Co4 O10 Co5 94.59(17) . . ?
C9 C10 C11 121.6(7) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
N6 O11 Co3 114.8(3) . . ?
N6 O11 Co5 110.8(3) . . ?
Co3 O11 Co5 102.38(17) . . ?
N6 O11 Co2 109.2(3) . . ?
Co3 O11 Co2 96.25(15) . . ?
Co5 O11 Co2 122.54(18) . . ?
C12 C11 C10 119.1(8) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C55 O12 Co5 123.1(5) . . ?
C11 C12 C13 121.7(8) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C55 O13 Co3 132.5(5) . . ?
C12 C13 C14 117.4(9) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C62 O14 Co6 117.0(4) . . ?
C9 C14 C13 122.4(8) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N7 O15 Co7 122.8(3) . . ?
N7 O15 Co3 113.0(3) . . ?
Co7 O15 Co3 99.59(16) . . ?
N7 O15 Co6 110.5(3) . . ?
Co7 O15 Co6 110.93(17) . . ?
Co3 O15 Co6 96.39(15) . . ?
O3 C15 N1 124.2(6) . . ?
O3 C15 C9 118.3(6) . . ?
N1 C15 C9 117.4(6) . . ?
C69 O16 Co8 113.9(4) . . ?
C17 C16 C21 118.4(7) . . ?
C17 C16 C22 120.4(7) . . ?
C21 C16 C22 121.1(7) . . ?
C16 C17 C18 121.2(9) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N8 O17 Co8 112.9(3) . . ?
N8 O17 Co2 118.7(3) . 2_577 ?
Co8 O17 Co2 114.46(17) . 2_577 ?
N8 O17 Co7 114.7(3) . . ?
Co8 O17 Co7 96.76(15) . . ?
Co2 O17 Co7 96.04(15) 2_577 . ?
C70 O18 Co7 134.4(5) . . ?
C70 O18 H18A 102.3 . . ?
Co7 O18 H18A 121.0 . . ?
C17 C18 C19 118.7(9) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 121.1(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C71 O20 Co5 119.4(5) . . ?
C71 O20 Co4 120.0(4) . . ?
Co5 O20 Co4 102.56(19) . . ?
C71 O20 H20A 98.7 . . ?
Co5 O20 H20A 141.8 . . ?
Co4 O20 H20A 54.9 . . ?
C19 C20 C21 118.8(9) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
Co7 O19 Co7 180.000(1) 2_577 . ?
Co7 O19 Co2 91.95(3) 2_577 . ?
Co7 O19 Co2 88.05(3) . . ?
Co7 O19 Co2 88.05(3) 2_577 2_577 ?
Co7 O19 Co2 91.95(3) . 2_577 ?
Co2 O19 Co2 180.000(1) . 2_577 ?
Co7 O19 Co3 89.94(3) 2_577 2_577 ?
Co7 O19 Co3 90.06(3) . 2_577 ?
Co2 O19 Co3 90.49(3) . 2_577 ?
Co2 O19 Co3 89.51(3) 2_577 2_577 ?
Co7 O19 Co3 90.06(3) 2_577 . ?
Co7 O19 Co3 89.94(3) . . ?
Co2 O19 Co3 89.51(3) . . ?
Co2 O19 Co3 90.49(3) 2_577 . ?
Co3 O19 Co3 180.000(1) 2_577 . ?
C16 C21 C20 121.5(8) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N2 C22 O5 126.1(6) . . ?
N2 C22 C16 115.4(6) . . ?
O5 C22 C16 118.4(6) . . ?
C24 C23 C28 118.5(8) . . ?
C24 C23 C29 122.8(8) . . ?
C28 C23 C29 118.6(8) . . ?
C23 C24 C25 119.8(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 122.3(12) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 118.4(11) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 123.1(10) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C23 117.8(10) . . ?
C27 C28 H28 121.1 . . ?
C23 C28 H28 121.1 . . ?
O8 C29 N3 120.8(7) . . ?
O8 C29 C23 121.3(7) . . ?
N3 C29 C23 118.0(7) . . ?
N4 C30 C31 124.5(8) . . ?
N4 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C30 C31 C32 115.1(8) . . ?
C30 C31 H31 122.4 . . ?
C32 C31 H31 122.4 . . ?
C33 C32 C31 122.6(8) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C40 117.2(8) . . ?
C32 C33 C34 121.6(8) . . ?
C40 C33 C34 121.2(9) . . ?
C35 C34 C33 118.8(9) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 124.7(9) . . ?
C34 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C37 C36 C41 116.0(8) . . ?
C37 C36 C35 128.6(9) . . ?
C41 C36 C35 115.3(9) . . ?
C38 C37 C36 121.5(9) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 115.9(10) . . ?
C37 C38 H38 122.0 . . ?
C39 C38 H38 122.0 . . ?
N5 C39 C38 126.5(9) . . ?
N5 C39 H39 116.7 . . ?
C38 C39 H39 116.7 . . ?
N4 C40 C33 122.9(8) . . ?
N4 C40 C41 115.3(7) . . ?
C33 C40 C41 121.7(8) . . ?
N5 C41 C36 123.1(8) . . ?
N5 C41 C40 118.6(7) . . ?
C36 C41 C40 118.2(7) . . ?
C47 C42 C43 117.4(7) . . ?
C47 C42 C48 121.4(7) . . ?
C43 C42 C48 121.1(7) . . ?
C42 C43 C44 121.2(9) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 117.6(11) . . ?
C45 C44 H44 121.2 . . ?
C43 C44 H44 121.2 . . ?
C46 C45 C44 125.6(10) . . ?
C46 C45 H45 117.2 . . ?
C44 C45 H45 117.2 . . ?
C45 C46 C47 114.9(10) . . ?
C45 C46 H46 122.6 . . ?
C47 C46 H46 122.6 . . ?
C42 C47 C46 123.3(9) . . ?
C42 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
N6 C48 O10 123.5(6) . . ?
N6 C48 C42 119.1(6) . . ?
O10 C48 C42 117.4(6) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C55 118.1(6) . . ?
C54 C49 C55 121.9(6) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
O13 C55 O12 124.8(7) . . ?
O13 C55 C49 120.0(7) . . ?
O12 C55 C49 115.1(7) . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C62 120.1(5) . . ?
C61 C56 C62 119.9(5) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
N7 C62 O14 127.4(6) . . ?
N7 C62 C56 116.5(6) . . ?
O14 C62 C56 116.2(6) . . ?
C64 C63 C68 118.5(8) . . ?
C64 C63 C69 125.5(8) . . ?
C68 C63 C69 115.9(8) . . ?
C63 C64 C65 122.6(10) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C66 C65 C64 120.3(11) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 120.2(11) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 117.8(11) . . ?
C68 C67 H67 121.1 . . ?
C66 C67 H67 121.1 . . ?
C67 C68 C63 120.3(11) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?
O16 C69 N8 125.0(6) . . ?
O16 C69 C63 117.7(6) . . ?
N8 C69 C63 117.3(6) . . ?
O18 C70 H70A 109.5 . . ?
O18 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O18 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.116

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 23.8 3.2
2 -0.026 0.392 0.655 120.7 20.0
3 0.025 0.608 0.345 120.4 20.8
4 0.206 0.380 0.570 7.4 0.1
5 0.292 0.786 0.667 7.1 0.2
6 0.708 0.214 0.333 7.2 0.1
7 0.794 0.620 0.430 7.6 0.2
_platon_squeeze_details          
; ?
;


_database_code_depnum_ccdc_archive 'CCDC 882298'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_t
#TrackingRef 'web_deposit_cif_file_0_YanyuanCao_1362991890.t.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Mn N2 O4, 2(C H4 O)'
_chemical_formula_sum            'C16 H20 Mn N2 O6'
_chemical_formula_weight         391.28

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C c c 2'
_symmetry_space_group_name_Hall  'C 2 -2c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.528(4)
_cell_length_b                   17.993(5)
_cell_length_c                   6.5946(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1842.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6308
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         28.24
_reflns_number_total             2167
_reflns_number_gt                1684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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.
;

_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^)+(0.0626P)^2^+0.1702P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         2167
_refine_ls_number_parameters     116
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_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
Mn1 Mn 0.5000 0.0000 1.91989(16) 0.03884(17) Uani 1 2 d S . .
O1 O 0.48180(10) 0.07955(10) 1.6662(5) 0.0437(4) Uani 1 1 d . . .
N1 N 0.39717(14) 0.10607(12) 1.6719(6) 0.0453(5) Uani 1 1 d . . .
H1 H 0.3821 0.1443 1.6020 0.054 Uiso 1 1 calc R . .
O2 O 0.36487(13) 0.02005(12) 1.9040(5) 0.0535(5) Uani 1 1 d . . .
C1 C 0.34170(18) 0.07115(17) 1.7863(5) 0.0447(6) Uani 1 1 d . . .
C2 C 0.24948(18) 0.09448(17) 1.7794(5) 0.0491(7) Uani 1 1 d . . .
C3 C 0.2171(2) 0.1452(2) 1.6464(9) 0.0827(13) Uani 1 1 d . . .
H3 H 0.2535 0.1675 1.5523 0.099 Uiso 1 1 calc R . .
C7 C 0.1924(2) 0.0603(2) 1.9052(8) 0.0800(12) Uani 1 1 d . . .
H7 H 0.2123 0.0246 1.9957 0.096 Uiso 1 1 calc R . .
C5 C 0.0760(3) 0.1291(3) 1.7721(9) 0.0901(15) Uani 1 1 d . . .
H5 H 0.0175 0.1402 1.7681 0.108 Uiso 1 1 calc R . .
C6 C 0.1063(3) 0.0774(3) 1.9017(11) 0.1032(17) Uani 1 1 d . . .
H6 H 0.0686 0.0531 1.9892 0.124 Uiso 1 1 calc R . .
C4 C 0.1310(3) 0.1641(3) 1.6497(10) 0.0966(16) Uani 1 1 d . . .
H4 H 0.1111 0.2017 1.5653 0.116 Uiso 1 1 calc R . .
O3 O 0.4102(2) 0.18967(18) 1.3081(5) 0.0902(9) Uani 1 1 d . . .
H3A H 0.4396 0.1548 1.2679 0.135 Uiso 1 1 calc R . .
C8 C 0.3713(4) 0.2216(3) 1.1517(10) 0.130(2) Uani 1 1 d . . .
H8A H 0.3359 0.2617 1.1991 0.195 Uiso 1 1 calc R . .
H8B H 0.3360 0.1856 1.0833 0.195 Uiso 1 1 calc R . .
H8C H 0.4138 0.2405 1.0595 0.195 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0358(3) 0.0546(3) 0.0261(2) 0.000 0.000 0.0018(3)
O1 0.0410(9) 0.0539(9) 0.0362(9) 0.0010(15) 0.0013(16) 0.0001(7)
N1 0.0463(11) 0.0475(11) 0.0422(11) 0.0020(16) 0.0027(15) 0.0063(9)
O2 0.0405(10) 0.0694(13) 0.0505(14) 0.0149(17) 0.0000(12) 0.0024(8)
C1 0.0420(15) 0.0554(16) 0.0367(15) -0.0013(14) -0.0011(12) 0.0030(12)
C2 0.0428(15) 0.0545(17) 0.0501(18) 0.0010(15) -0.0026(14) 0.0030(12)
C3 0.058(2) 0.098(3) 0.091(4) 0.036(3) -0.004(3) 0.0136(19)
C7 0.0551(19) 0.095(3) 0.090(3) 0.033(3) 0.009(2) 0.0188(18)
C5 0.051(2) 0.114(4) 0.105(4) 0.008(3) -0.002(2) 0.024(2)
C6 0.051(2) 0.122(3) 0.136(5) 0.033(4) 0.026(3) 0.014(2)
C4 0.069(2) 0.111(3) 0.109(4) 0.032(4) -0.005(3) 0.033(2)
O3 0.119(2) 0.086(2) 0.0660(18) 0.0155(17) 0.0210(17) 0.0419(18)
C8 0.170(5) 0.145(5) 0.076(3) -0.011(4) -0.026(5) 0.083(4)

_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
Mn1 O2 2.132(2) 2_655 ?
Mn1 O2 2.132(2) . ?
Mn1 O1 2.183(3) 4_655 ?
Mn1 O1 2.183(3) 3 ?
Mn1 O1 2.220(3) 2_655 ?
Mn1 O1 2.220(3) . ?
O1 N1 1.399(3) . ?
O1 Mn1 2.183(3) 3_554 ?
N1 C1 1.306(4) . ?
N1 H1 0.8600 . ?
O2 C1 1.256(4) . ?
C1 C2 1.493(4) . ?
C2 C7 1.360(5) . ?
C2 C3 1.362(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C7 C6 1.372(5) . ?
C7 H7 0.9300 . ?
C5 C4 1.334(7) . ?
C5 C6 1.348(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
O3 C8 1.326(6) . ?
O3 H3A 0.8200 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O2 174.36(18) 2_655 . ?
O2 Mn1 O1 91.15(8) 2_655 4_655 ?
O2 Mn1 O1 93.04(10) . 4_655 ?
O2 Mn1 O1 93.04(10) 2_655 3 ?
O2 Mn1 O1 91.15(8) . 3 ?
O1 Mn1 O1 83.86(14) 4_655 3 ?
O2 Mn1 O1 74.24(8) 2_655 2_655 ?
O2 Mn1 O1 101.38(10) . 2_655 ?
O1 Mn1 O1 165.22(8) 4_655 2_655 ?
O1 Mn1 O1 98.88(7) 3 2_655 ?
O2 Mn1 O1 101.38(10) 2_655 . ?
O2 Mn1 O1 74.24(8) . . ?
O1 Mn1 O1 98.88(7) 4_655 . ?
O1 Mn1 O1 165.22(8) 3 . ?
O1 Mn1 O1 82.19(14) 2_655 . ?
N1 O1 Mn1 111.4(2) . 3_554 ?
N1 O1 Mn1 108.6(2) . . ?
Mn1 O1 Mn1 96.97(7) 3_554 . ?
C1 N1 O1 118.1(3) . . ?
C1 N1 H1 121.0 . . ?
O1 N1 H1 121.0 . . ?
C1 O2 Mn1 115.87(19) . . ?
O2 C1 N1 121.4(3) . . ?
O2 C1 C2 120.0(3) . . ?
N1 C1 C2 118.6(3) . . ?
C7 C2 C3 117.1(3) . . ?
C7 C2 C1 118.6(3) . . ?
C3 C2 C1 124.2(3) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C2 C7 C6 121.6(4) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C8 O3 H3A 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.86 2.15 2.839(4) 137.0 .
C7 H7 O2 0.93 2.45 2.774(4) 100.7 .
O3 H3A O1 0.82 1.94 2.760(3) 174.3 4_654

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.053


_database_code_depnum_ccdc_archive 'CCDC 882296'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_a
#TrackingRef 't.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H42 Co3 N6 O12'
_chemical_formula_sum            'C3.50 H2.62 Co0.19 N0.37 O0.75'
_chemical_formula_weight         72.98

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           ?
_symmetry_space_group_name_H-M   ?

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                   11.1144(8)
_cell_length_b                   10.4303(8)
_cell_length_c                   22.0911(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.012(2)
_cell_angle_gamma                90.00
_cell_volume                     2546.9(3)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1194
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17607
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         28.36
_reflns_number_total             6349
_reflns_number_gt                4402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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.
;

_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^)+(0.0684P)^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         6349
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.033

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 1.0000 0.5000 0.0000 0.03449(14) Uani 1 2 d S . .
Co2 Co 0.83298(3) 0.68045(3) 0.068774(16) 0.03882(12) Uani 1 1 d . . .
O5 O 1.00822(16) 0.66131(16) 0.05184(8) 0.0379(4) Uani 1 1 d . . .
N1 N 1.0813(2) 0.6644(2) 0.10595(10) 0.0406(5) Uani 1 1 d . . .
O3 O 0.8132(2) 0.51090(18) 0.11203(9) 0.0536(5) Uani 1 1 d . . .
O1 O 1.18656(16) 0.42853(17) 0.01507(8) 0.0421(4) Uani 1 1 d . . .
O6 O 0.92891(18) 0.76123(19) 0.14773(9) 0.0496(5) Uani 1 1 d . . .
O4 O 0.95296(18) 0.39051(17) 0.07225(8) 0.0463(5) Uani 1 1 d . . .
N2 N 0.8036(2) 0.8535(2) 0.01893(10) 0.0412(5) Uani 1 1 d . . .
C21 C 0.7160(2) 0.9296(2) 0.03772(12) 0.0429(6) Uani 1 1 d . . .
N3 N 0.6710(2) 0.7548(2) 0.10014(11) 0.0481(6) Uani 1 1 d . . .
C3 C 1.0357(2) 0.7185(2) 0.15245(11) 0.0395(6) Uani 1 1 d . . .
O2 O 1.28945(18) 0.5608(2) 0.07999(10) 0.0592(6) Uani 1 1 d . . .
C27 C 0.6453(2) 0.8765(3) 0.08156(12) 0.0444(6) Uani 1 1 d . . .
C11 C 0.8349(3) 0.2952(2) 0.14325(12) 0.0427(6) Uani 1 1 d . . .
C2 C 1.2828(2) 0.4688(3) 0.04512(12) 0.0408(6) Uani 1 1 d . . .
C16 C 0.8886(3) 0.1775(3) 0.13735(14) 0.0543(8) Uani 1 1 d . . .
H16 H 0.9484 0.1679 0.1112 0.065 Uiso 1 1 calc R . .
C4 C 1.1155(3) 0.7296(3) 0.21102(12) 0.0487(7) Uani 1 1 d . . .
C10 C 0.8699(3) 0.4075(2) 0.10632(11) 0.0411(6) Uani 1 1 d . . .
C20 C 0.6954(3) 1.0548(3) 0.01625(14) 0.0524(7) Uani 1 1 d . . .
C23 C 0.5368(3) 1.0783(4) 0.08239(18) 0.0719(10) Uani 1 1 d . . .
H23 H 0.4772 1.1285 0.0972 0.086 Uiso 1 1 calc R . .
C12 C 0.7452(4) 0.3065(3) 0.18170(16) 0.0675(10) Uani 1 1 d . . .
H12 H 0.7058 0.3845 0.1850 0.081 Uiso 1 1 calc R . .
C17 C 0.8689(3) 0.8987(3) -0.02317(14) 0.0533(7) Uani 1 1 d . . .
H17 H 0.9275 0.8462 -0.0373 0.064 Uiso 1 1 calc R . .
C19 C 0.7670(3) 1.0998(3) -0.02694(17) 0.0671(10) Uani 1 1 d . . .
H19 H 0.7564 1.1826 -0.0421 0.081 Uiso 1 1 calc R . .
C9 C 1.0871(4) 0.8217(3) 0.25205(16) 0.0770(11) Uani 1 1 d . . .
H9 H 1.0189 0.8727 0.2434 0.092 Uiso 1 1 calc R . .
C15 C 0.8534(4) 0.0728(3) 0.17053(16) 0.0685(10) Uani 1 1 d . . .
H15 H 0.8890 -0.0068 0.1659 0.082 Uiso 1 1 calc R . .
C24 C 0.5543(3) 0.9502(3) 0.10440(14) 0.0571(8) Uani 1 1 d . . .
C14 C 0.7677(4) 0.0861(4) 0.20949(16) 0.0774(11) Uani 1 1 d . . .
H14 H 0.7459 0.0163 0.2321 0.093 Uiso 1 1 calc R . .
C5 C 1.2091(4) 0.6489(5) 0.22678(17) 0.0916(14) Uani 1 1 d . . .
H5 H 1.2255 0.5829 0.2005 0.110 Uiso 1 1 calc R . .
C28 C 0.6064(3) 0.7042(4) 0.14134(16) 0.0667(9) Uani 1 1 d . . .
H28 H 0.6235 0.6208 0.1545 0.080 Uiso 1 1 calc R . .
C22 C 0.6022(4) 1.1275(3) 0.04192(18) 0.0709(10) Uani 1 1 d . . .
H22 H 0.5880 1.2117 0.0294 0.085 Uiso 1 1 calc R . .
C6 C 1.2807(4) 0.6636(6) 0.2816(2) 0.127(2) Uani 1 1 d . . .
H6 H 1.3442 0.6070 0.2921 0.152 Uiso 1 1 calc R . .
C18 C 0.8530(3) 1.0219(3) -0.04703(17) 0.0678(10) Uani 1 1 d . . .
H18 H 0.9007 1.0508 -0.0764 0.081 Uiso 1 1 calc R . .
C25 C 0.4888(3) 0.8925(4) 0.14766(17) 0.0796(12) Uani 1 1 d . . .
H25 H 0.4278 0.9378 0.1641 0.095 Uiso 1 1 calc R . .
C13 C 0.7136(4) 0.2021(4) 0.21541(18) 0.0848(13) Uani 1 1 d . . .
H13 H 0.6551 0.2112 0.2423 0.102 Uiso 1 1 calc R . .
C1 C 1.3963(3) 0.3957(3) 0.03674(18) 0.0707(10) Uani 1 1 d . . .
H1A H 1.4613 0.4265 0.0651 0.106 Uiso 1 1 calc R . .
H1B H 1.4168 0.4077 -0.0040 0.106 Uiso 1 1 calc R . .
H1C H 1.3835 0.3061 0.0438 0.106 Uiso 1 1 calc R . .
C8 C 1.1599(5) 0.8379(4) 0.30582(18) 0.0927(14) Uani 1 1 d . . .
H8 H 1.1420 0.9019 0.3328 0.111 Uiso 1 1 calc R . .
C26 C 0.5144(3) 0.7703(5) 0.16563(18) 0.0840(12) Uani 1 1 d . . .
H26 H 0.4705 0.7310 0.1941 0.101 Uiso 1 1 calc R . .
C7 C 1.2584(4) 0.7605(6) 0.31993(17) 0.0989(15) Uani 1 1 d . . .
H7 H 1.3096 0.7742 0.3554 0.119 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0433(3) 0.0291(2) 0.0317(3) 0.00036(18) 0.0068(2) 0.0076(2)
Co2 0.0462(2) 0.03069(19) 0.0402(2) 0.00115(14) 0.00735(16) 0.01130(15)
O5 0.0459(10) 0.0358(9) 0.0319(9) 0.0002(7) 0.0034(8) 0.0080(8)
N1 0.0475(13) 0.0373(12) 0.0361(12) -0.0036(9) 0.0000(10) 0.0046(10)
O3 0.0768(14) 0.0337(10) 0.0551(12) 0.0065(9) 0.0305(11) 0.0117(10)
O1 0.0422(10) 0.0389(10) 0.0445(11) -0.0027(8) 0.0006(8) 0.0105(8)
O6 0.0551(12) 0.0457(11) 0.0476(11) -0.0100(9) 0.0037(9) 0.0161(10)
O4 0.0598(12) 0.0383(10) 0.0432(11) 0.0077(8) 0.0166(9) 0.0109(9)
N2 0.0476(13) 0.0354(11) 0.0401(12) 0.0004(9) 0.0020(10) 0.0084(10)
C21 0.0419(14) 0.0349(13) 0.0486(16) -0.0055(12) -0.0107(12) 0.0095(12)
N3 0.0491(14) 0.0473(14) 0.0489(14) 0.0010(11) 0.0092(11) 0.0108(11)
C3 0.0515(16) 0.0313(12) 0.0361(14) 0.0008(10) 0.0065(12) 0.0042(12)
O2 0.0485(12) 0.0632(14) 0.0643(14) -0.0209(11) -0.0014(10) 0.0098(11)
C27 0.0442(15) 0.0423(15) 0.0450(15) -0.0061(12) -0.0040(12) 0.0116(13)
C11 0.0563(17) 0.0350(13) 0.0365(14) 0.0001(11) 0.0035(12) 0.0005(12)
C2 0.0452(15) 0.0371(14) 0.0405(15) 0.0054(11) 0.0068(12) 0.0080(12)
C16 0.067(2) 0.0440(16) 0.0506(18) 0.0067(13) 0.0014(15) 0.0075(15)
C4 0.0576(18) 0.0550(17) 0.0333(14) -0.0001(12) 0.0043(13) 0.0012(15)
C10 0.0581(17) 0.0347(13) 0.0308(13) 0.0018(10) 0.0067(12) 0.0051(12)
C20 0.0530(17) 0.0361(14) 0.065(2) -0.0016(14) -0.0100(15) 0.0094(14)
C23 0.066(2) 0.061(2) 0.087(3) -0.018(2) -0.001(2) 0.0343(19)
C12 0.089(3) 0.0496(18) 0.068(2) 0.0034(16) 0.029(2) 0.0030(18)
C17 0.0594(18) 0.0486(17) 0.0530(18) 0.0083(14) 0.0110(15) 0.0055(14)
C19 0.072(2) 0.0386(16) 0.086(3) 0.0168(16) -0.0124(19) 0.0027(16)
C9 0.112(3) 0.059(2) 0.055(2) -0.0138(16) -0.014(2) 0.013(2)
C15 0.096(3) 0.0401(17) 0.066(2) 0.0114(15) -0.007(2) 0.0009(18)
C24 0.0545(18) 0.066(2) 0.0500(18) -0.0083(15) 0.0006(14) 0.0208(16)
C14 0.110(3) 0.063(2) 0.059(2) 0.0175(18) 0.006(2) -0.022(2)
C5 0.081(3) 0.138(4) 0.052(2) -0.024(2) -0.0115(19) 0.049(3)
C28 0.069(2) 0.067(2) 0.067(2) 0.0072(17) 0.0213(18) 0.0146(18)
C22 0.075(2) 0.0404(17) 0.092(3) -0.0067(18) -0.013(2) 0.0266(17)
C6 0.094(3) 0.210(7) 0.070(3) -0.018(4) -0.023(3) 0.060(4)
C18 0.069(2) 0.0539(19) 0.079(2) 0.0232(18) 0.0038(18) -0.0045(17)
C25 0.066(2) 0.103(3) 0.072(3) -0.007(2) 0.0200(19) 0.034(2)
C13 0.116(3) 0.081(3) 0.065(2) 0.013(2) 0.043(2) -0.009(2)
C1 0.0447(17) 0.066(2) 0.099(3) -0.020(2) -0.0045(17) 0.0152(16)
C8 0.140(4) 0.084(3) 0.051(2) -0.0174(19) -0.008(2) -0.001(3)
C26 0.079(3) 0.111(3) 0.068(2) 0.012(2) 0.038(2) 0.022(2)
C7 0.101(3) 0.151(5) 0.041(2) -0.012(3) -0.008(2) -0.009(3)

_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 O5 2.0319(17) . ?
Co1 O5 2.0319(17) 3_765 ?
Co1 O4 2.0735(17) . ?
Co1 O4 2.0735(17) 3_765 ?
Co1 O1 2.1958(17) . ?
Co1 O1 2.1958(17) 3_765 ?
Co2 O5 2.0313(18) . ?
Co2 O3 2.0330(19) . ?
Co2 O6 2.121(2) . ?
Co2 N2 2.121(2) . ?
Co2 N3 2.140(2) . ?
Co2 O1 2.1647(18) 3_765 ?
O5 N1 1.374(3) . ?
N1 C3 1.319(3) . ?
O3 C10 1.262(3) . ?
O1 C2 1.270(3) . ?
O1 Co2 2.1647(18) 3_765 ?
O6 C3 1.261(3) . ?
O4 C10 1.263(3) . ?
N2 C17 1.324(4) . ?
N2 C21 1.355(3) . ?
C21 C20 1.400(4) . ?
C21 C27 1.422(4) . ?
N3 C28 1.326(4) . ?
N3 C27 1.356(4) . ?
C3 C4 1.495(4) . ?
O2 C2 1.228(3) . ?
C27 C24 1.406(4) . ?
C11 C16 1.377(4) . ?
C11 C12 1.381(4) . ?
C11 C10 1.502(4) . ?
C2 C1 1.503(4) . ?
C16 C15 1.394(4) . ?
C16 H16 0.9300 . ?
C4 C5 1.355(5) . ?
C4 C9 1.379(4) . ?
C20 C19 1.386(5) . ?
C20 C22 1.447(5) . ?
C23 C22 1.314(5) . ?
C23 C24 1.428(5) . ?
C23 H23 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9300 . ?
C19 C18 1.364(5) . ?
C19 H19 0.9300 . ?
C9 C8 1.375(5) . ?
C9 H9 0.9300 . ?
C15 C14 1.356(5) . ?
C15 H15 0.9300 . ?
C24 C25 1.397(5) . ?
C14 C13 1.364(5) . ?
C14 H14 0.9300 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C28 C26 1.387(5) . ?
C28 H28 0.9300 . ?
C22 H22 0.9300 . ?
C6 C7 1.358(6) . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C25 C26 1.357(6) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 C7 1.370(6) . ?
C8 H8 0.9300 . ?
C26 H26 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O5 180.00(8) . 3_765 ?
O5 Co1 O4 91.28(7) . . ?
O5 Co1 O4 88.72(7) 3_765 . ?
O5 Co1 O4 88.72(7) . 3_765 ?
O5 Co1 O4 91.28(7) 3_765 3_765 ?
O4 Co1 O4 180.00(10) . 3_765 ?
O5 Co1 O1 102.10(7) . . ?
O5 Co1 O1 77.90(7) 3_765 . ?
O4 Co1 O1 90.37(7) . . ?
O4 Co1 O1 89.63(7) 3_765 . ?
O5 Co1 O1 77.90(7) . 3_765 ?
O5 Co1 O1 102.10(7) 3_765 3_765 ?
O4 Co1 O1 89.63(7) . 3_765 ?
O4 Co1 O1 90.37(7) 3_765 3_765 ?
O1 Co1 O1 180.0 . 3_765 ?
O5 Co2 O3 98.86(8) . . ?
O5 Co2 O6 77.37(7) . . ?
O3 Co2 O6 91.65(8) . . ?
O5 Co2 N2 94.96(8) . . ?
O3 Co2 N2 164.94(9) . . ?
O6 Co2 N2 97.22(8) . . ?
O5 Co2 N3 161.85(8) . . ?
O3 Co2 N3 91.54(9) . . ?
O6 Co2 N3 87.55(8) . . ?
N2 Co2 N3 76.77(9) . . ?
O5 Co2 O1 78.64(7) . 3_765 ?
O3 Co2 O1 86.52(7) . 3_765 ?
O6 Co2 O1 155.36(7) . 3_765 ?
N2 Co2 O1 90.36(8) . 3_765 ?
N3 Co2 O1 117.04(8) . 3_765 ?
N1 O5 Co1 119.84(13) . . ?
N1 O5 Co2 109.19(14) . . ?
Co1 O5 Co2 101.41(8) . . ?
C3 N1 O5 116.5(2) . . ?
C10 O3 Co2 128.05(17) . . ?
C2 O1 Co2 128.65(16) . 3_765 ?
C2 O1 Co1 134.21(17) . . ?
Co2 O1 Co1 92.29(7) 3_765 . ?
C3 O6 Co2 108.38(16) . . ?
C10 O4 Co1 129.80(17) . . ?
C17 N2 C21 118.0(2) . . ?
C17 N2 Co2 126.97(19) . . ?
C21 N2 Co2 114.60(18) . . ?
N2 C21 C20 122.7(3) . . ?
N2 C21 C27 116.5(2) . . ?
C20 C21 C27 120.8(3) . . ?
C28 N3 C27 117.9(3) . . ?
C28 N3 Co2 127.8(2) . . ?
C27 N3 Co2 113.50(19) . . ?
O6 C3 N1 121.5(2) . . ?
O6 C3 C4 120.8(2) . . ?
N1 C3 C4 117.7(2) . . ?
N3 C27 C24 122.7(3) . . ?
N3 C27 C21 117.2(2) . . ?
C24 C27 C21 120.1(3) . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 C10 120.3(3) . . ?
C12 C11 C10 120.8(3) . . ?
O2 C2 O1 125.4(2) . . ?
O2 C2 C1 118.5(3) . . ?
O1 C2 C1 116.1(2) . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C5 C4 C9 119.1(3) . . ?
C5 C4 C3 123.0(3) . . ?
C9 C4 C3 117.8(3) . . ?
O4 C10 O3 125.7(2) . . ?
O4 C10 C11 117.4(2) . . ?
O3 C10 C11 116.8(2) . . ?
C19 C20 C21 117.6(3) . . ?
C19 C20 C22 125.4(3) . . ?
C21 C20 C22 117.0(3) . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N2 C17 C18 122.5(3) . . ?
N2 C17 H17 118.7 . . ?
C18 C17 H17 118.8 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C8 C9 C4 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C25 C24 C27 117.2(3) . . ?
C25 C24 C23 125.0(3) . . ?
C27 C24 C23 117.8(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N3 C28 C26 122.8(3) . . ?
N3 C28 H28 118.6 . . ?
C26 C28 H28 118.6 . . ?
C23 C22 C20 122.1(3) . . ?
C23 C22 H22 118.9 . . ?
C20 C22 H22 118.9 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 120.0 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C25 C26 C28 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
C28 C26 H26 120.2 . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.067


_database_code_depnum_ccdc_archive 'CCDC 927359'