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

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#
#                 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.
#
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#  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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#  from this site to visualise CIF-encoded structures and 
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data_121129h

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Mn N2 O5'
_chemical_formula_weight         505.37

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.0671(19)
_cell_length_b                   10.4052(8)
_cell_length_c                   22.3840(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0040(10)
_cell_angle_gamma                90.00
_cell_volume                     4386.2(7)
_cell_formula_units_Z            8
_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          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_process_details   sadabs

_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_reflns_number            8278
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3858
_reflns_number_gt                2736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0354P)²+3.9255P] 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         3858
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Mn1 Mn 0.08749(3) 0.13336(4) 0.31116(2) 0.04225(17) Uani 1 1 d . . .
N1 N 0.13841(13) 0.2979(2) 0.26142(12) 0.0456(7) Uani 1 1 d . A .
N2 N 0.04356(14) 0.3299(3) 0.33774(13) 0.0496(7) Uani 1 1 d . A .
O1 O 0.1671(3) 0.1323(5) 0.3901(2) 0.0622(13) Uani 0.868(11) 1 d P A 1
O2 O 0.1222(2) -0.0576(5) 0.37290(19) 0.0867(19) Uani 0.868(11) 1 d P A 1
O1' O 0.1885(17) 0.079(3) 0.3723(13) 0.062(8) Uani 0.132(11) 1 d P A 2
O2' O 0.0972(16) 0.036(3) 0.4033(12) 0.087(13) Uani 0.132(11) 1 d P A 2
O3 O 0.48358(14) 0.5807(2) 0.31841(13) 0.0717(8) Uani 1 1 d . . .
O4 O 0.38771(15) 0.5151(2) 0.25857(12) 0.0688(7) Uani 1 1 d . . .
O5 O 0.29971(14) 0.0946(2) 0.46128(11) 0.0710(8) Uani 1 1 d . A .
C1 C 0.1618(2) 0.0189(4) 0.40646(17) 0.0501(9) Uani 1 1 d . . .
C2 C 0.19800(17) -0.0309(3) 0.46586(15) 0.0442(8) Uani 1 1 d . A .
C3 C 0.26428(18) 0.0119(3) 0.49342(15) 0.0505(9) Uani 1 1 d . . .
C4 C 0.2943(2) -0.0361(4) 0.54952(16) 0.0645(11) Uani 1 1 d . A .
H4 H 0.3388 -0.0077 0.5677 0.077 Uiso 1 1 calc R . .
C5 C 0.2583(2) -0.1257(4) 0.57825(17) 0.0700(11) Uani 1 1 d . . .
H5 H 0.2784 -0.1571 0.6160 0.084 Uiso 1 1 calc R A .
C6 C 0.1934(2) -0.1688(4) 0.55161(18) 0.0672(11) Uani 1 1 d . A .
H6 H 0.1691 -0.2295 0.5710 0.081 Uiso 1 1 calc R . .
C7 C 0.1638(2) -0.1217(3) 0.49566(17) 0.0590(10) Uani 1 1 d . . .
H7 H 0.1197 -0.1521 0.4776 0.071 Uiso 1 1 calc R A .
C8 C 0.4279(2) 0.5165(3) 0.30825(18) 0.0522(9) Uani 1 1 d . . .
C9 C 0.40746(18) 0.4365(3) 0.35837(15) 0.0458(8) Uani 1 1 d . . .
C10 C 0.34030(18) 0.3826(3) 0.35190(16) 0.0523(9) Uani 1 1 d . . .
H10 H 0.3076 0.4014 0.3177 0.063 Uiso 1 1 calc R . .
C11 C 0.32110(18) 0.3014(3) 0.39538(15) 0.0522(9) Uani 1 1 d . . .
H11 H 0.2759 0.2655 0.3902 0.063 Uiso 1 1 calc R . .
C12 C 0.36924(18) 0.2736(3) 0.44663(14) 0.0473(8) Uani 1 1 d . A .
C13 C 0.43517(18) 0.3324(3) 0.45478(16) 0.0523(9) Uani 1 1 d . . .
H13 H 0.4672 0.3170 0.4899 0.063 Uiso 1 1 calc R . .
C14 C 0.45362(18) 0.4139(3) 0.41094(16) 0.0508(9) Uani 1 1 d . . .
H14 H 0.4978 0.4539 0.4171 0.061 Uiso 1 1 calc R . .
C15 C 0.35016(19) 0.1783(3) 0.49238(16) 0.0569(9) Uani 1 1 d . . .
H15A H 0.3920 0.1310 0.5105 0.068 Uiso 1 1 calc R A .
H15B H 0.3306 0.2226 0.5242 0.068 Uiso 1 1 calc R . .
C16 C 0.18400(18) 0.2826(4) 0.22292(16) 0.0564(9) Uani 1 1 d . . .
H16 H 0.1966 0.1994 0.2137 0.068 Uiso 1 1 calc R A .
C17 C 0.2139(2) 0.3844(4) 0.19565(19) 0.0668(11) Uani 1 1 d . A .
H17 H 0.2458 0.3691 0.1690 0.080 Uiso 1 1 calc R . .
C18 C 0.1962(2) 0.5058(4) 0.2083(2) 0.0694(12) Uani 1 1 d . . .
H18 H 0.2159 0.5747 0.1903 0.083 Uiso 1 1 calc R A .
C19 C 0.14817(19) 0.5280(3) 0.24841(18) 0.0582(10) Uani 1 1 d . A .
C20 C 0.12017(17) 0.4200(3) 0.27389(15) 0.0463(8) Uani 1 1 d . . .
C21 C 0.06958(18) 0.4365(3) 0.31459(16) 0.0488(9) Uani 1 1 d . A .
C22 C 0.0486(2) 0.5611(4) 0.32805(18) 0.0625(11) Uani 1 1 d . . .
C23 C -0.0017(2) 0.5713(4) 0.3673(2) 0.0777(13) Uani 1 1 d . A .
H23 H -0.0172 0.6519 0.3776 0.093 Uiso 1 1 calc R . .
C24 C -0.0276(2) 0.4646(5) 0.3902(2) 0.0772(13) Uani 1 1 d . . .
H24 H -0.0610 0.4713 0.4162 0.093 Uiso 1 1 calc R A .
C25 C -0.0040(2) 0.3438(4) 0.37451(17) 0.0623(10) Uani 1 1 d . A .
H25 H -0.0223 0.2707 0.3904 0.075 Uiso 1 1 calc R . .
C26 C 0.1254(2) 0.6532(4) 0.2642(2) 0.0734(12) Uani 1 1 d . . .
H26 H 0.1438 0.7253 0.2475 0.088 Uiso 1 1 calc R A .
C27 C 0.0787(2) 0.6688(4) 0.3019(2) 0.0754(13) Uani 1 1 d . A .
H27 H 0.0655 0.7514 0.3114 0.091 Uiso 1 1 calc R . .


_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 O3 2.086(3) 3_445 ?
Mn1 O4 2.099(2) 4_545 ?
Mn1 O1 2.141(4) . ?
Mn1 O1' 2.25(3) . ?
Mn1 O2' 2.28(2) . ?
Mn1 N2 2.322(3) . ?
Mn1 N1 2.335(3) . ?
Mn1 O2 2.452(4) . ?
N1 C16 1.326(4) . ?
N1 C20 1.358(4) . ?
N2 C25 1.325(4) . ?
N2 C21 1.351(4) . ?
O1 C1 1.244(6) . ?
O2 C1 1.261(5) . ?
O1' C1 1.17(3) . ?
O2' C1 1.23(3) . ?
O3 C8 1.244(4) . ?
O3 Mn1 2.086(3) 3 ?
O4 C8 1.248(4) . ?
O4 Mn1 2.099(2) 4 ?
O5 C3 1.366(4) . ?
O5 C15 1.400(4) . ?
C1 C2 1.492(5) . ?
C2 C7 1.378(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.497(5) . ?
C9 C14 1.375(5) . ?
C9 C10 1.385(4) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 C15 1.510(4) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.398(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(5) . ?
C19 C26 1.434(5) . ?
C20 C21 1.437(5) . ?
C21 C22 1.403(5) . ?
C22 C23 1.403(6) . ?
C22 C27 1.426(6) . ?
C23 C24 1.349(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.329(6) . ?
C26 H26 0.9300 . ?
C27 H27 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
O3 Mn1 O4 103.35(11) 3_445 4_545 ?
O3 Mn1 O1 119.56(16) 3_445 . ?
O4 Mn1 O1 113.42(18) 4_545 . ?
O3 Mn1 O1' 128.3(8) 3_445 . ?
O4 Mn1 O1' 92.0(10) 4_545 . ?
O1 Mn1 O1' 21.4(8) . . ?
O3 Mn1 O2' 75.9(7) 3_445 . ?
O4 Mn1 O2' 114.5(10) 4_545 . ?
O1 Mn1 O2' 45.9(6) . . ?
O1' Mn1 O2' 53.0(12) . . ?
O3 Mn1 N2 80.01(10) 3_445 . ?
O4 Mn1 N2 147.04(11) 4_545 . ?
O1 Mn1 N2 91.76(17) . . ?
O1' Mn1 N2 111.9(9) . . ?
O2' Mn1 N2 98.2(10) . . ?
O3 Mn1 N1 134.47(10) 3_445 . ?
O4 Mn1 N1 85.20(10) 4_545 . ?
O1 Mn1 N1 95.94(13) . . ?
O1' Mn1 N1 95.3(8) . . ?
O2' Mn1 N1 141.0(6) . . ?
N2 Mn1 N1 70.74(10) . . ?
O3 Mn1 O2 85.34(12) 3_445 . ?
O4 Mn1 O2 82.62(15) 4_545 . ?
O1 Mn1 O2 55.72(17) . . ?
O1' Mn1 O2 47.6(8) . . ?
O2' Mn1 O2 32.0(9) . . ?
N2 Mn1 O2 130.22(15) . . ?
N1 Mn1 O2 140.13(11) . . ?
C16 N1 C20 117.5(3) . . ?
C16 N1 Mn1 125.9(2) . . ?
C20 N1 Mn1 116.7(2) . . ?
C25 N2 C21 118.5(3) . . ?
C25 N2 Mn1 124.4(3) . . ?
C21 N2 Mn1 117.1(2) . . ?
C1 O1 Mn1 99.7(3) . . ?
C1 O2 Mn1 84.7(3) . . ?
C1 O1' Mn1 96.5(19) . . ?
C1 O2' Mn1 93.1(15) . . ?
C8 O3 Mn1 156.9(3) . 3 ?
C8 O4 Mn1 118.5(2) . 4 ?
C3 O5 C15 119.2(3) . . ?
O1' C1 O2' 114.9(19) . . ?
O1' C1 O1 39.8(17) . . ?
O2' C1 O1 88.6(12) . . ?
O1' C1 O2 103.4(15) . . ?
O2' C1 O2 63.6(15) . . ?
O1 C1 O2 119.5(4) . . ?
O1' C1 C2 125.6(14) . . ?
O2' C1 C2 114.7(12) . . ?
O1 C1 C2 123.0(4) . . ?
O2 C1 C2 117.5(4) . . ?
C7 C2 C3 118.1(3) . . ?
C7 C2 C1 118.8(3) . . ?
C3 C2 C1 123.1(3) . . ?
O5 C3 C4 122.4(3) . . ?
O5 C3 C2 117.3(3) . . ?
C4 C3 C2 120.2(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 121.7(4) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O3 C8 O4 123.8(3) . . ?
O3 C8 C9 118.4(4) . . ?
O4 C8 C9 117.8(3) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 122.0(3) . . ?
C10 C9 C8 119.5(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 C15 120.1(3) . . ?
C13 C12 C15 120.7(3) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O5 C15 C12 106.9(3) . . ?
O5 C15 H15A 110.3 . . ?
C12 C15 H15A 110.3 . . ?
O5 C15 H15B 110.3 . . ?
C12 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
N1 C16 C17 123.4(4) . . ?
N1 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 117.2(3) . . ?
C18 C19 C26 124.2(4) . . ?
C20 C19 C26 118.6(4) . . ?
N1 C20 C19 122.7(3) . . ?
N1 C20 C21 117.5(3) . . ?
C19 C20 C21 119.8(3) . . ?
N2 C21 C22 122.8(4) . . ?
N2 C21 C20 117.9(3) . . ?
C22 C21 C20 119.3(3) . . ?
C23 C22 C21 116.7(4) . . ?
C23 C22 C27 123.8(4) . . ?
C21 C22 C27 119.4(4) . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N2 C25 C24 122.1(4) . . ?
N2 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C19 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C19 C26 H26 119.2 . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 N1 C16 -125.5(3) 3_445 . . . ?
O4 Mn1 N1 C16 -21.5(3) 4_545 . . . ?
O1 Mn1 N1 C16 91.6(3) . . . . ?
O1' Mn1 N1 C16 70.1(10) . . . . ?
O2' Mn1 N1 C16 102.4(17) . . . . ?
N2 Mn1 N1 C16 -178.6(3) . . . . ?
O2 Mn1 N1 C16 51.0(4) . . . . ?
O3 Mn1 N1 C20 55.5(3) 3_445 . . . ?
O4 Mn1 N1 C20 159.5(2) 4_545 . . . ?
O1 Mn1 N1 C20 -87.4(3) . . . . ?
O1' Mn1 N1 C20 -109.0(10) . . . . ?
O2' Mn1 N1 C20 -76.6(17) . . . . ?
N2 Mn1 N1 C20 2.4(2) . . . . ?
O2 Mn1 N1 C20 -128.1(3) . . . . ?
O3 Mn1 N2 C25 34.1(3) 3_445 . . . ?
O4 Mn1 N2 C25 133.3(3) 4_545 . . . ?
O1 Mn1 N2 C25 -85.6(3) . . . . ?
O1' Mn1 N2 C25 -93.2(9) . . . . ?
O2' Mn1 N2 C25 -39.9(7) . . . . ?
N1 Mn1 N2 C25 178.7(3) . . . . ?
O2 Mn1 N2 C25 -41.0(3) . . . . ?
O3 Mn1 N2 C21 -147.0(2) 3_445 . . . ?
O4 Mn1 N2 C21 -47.8(3) 4_545 . . . ?
O1 Mn1 N2 C21 93.3(3) . . . . ?
O1' Mn1 N2 C21 85.7(9) . . . . ?
O2' Mn1 N2 C21 139.0(7) . . . . ?
N1 Mn1 N2 C21 -2.4(2) . . . . ?
O2 Mn1 N2 C21 137.9(2) . . . . ?
O3 Mn1 O1 C1 56.2(5) 3_445 . . . ?
O4 Mn1 O1 C1 -66.1(4) 4_545 . . . ?
O1' Mn1 O1 C1 -64(2) . . . . ?
O2' Mn1 O1 C1 36.0(14) . . . . ?
N2 Mn1 O1 C1 135.7(4) . . . . ?
N1 Mn1 O1 C1 -153.5(4) . . . . ?
O2 Mn1 O1 C1 -3.8(3) . . . . ?
O3 Mn1 O2 C1 -127.2(3) 3_445 . . . ?
O4 Mn1 O2 C1 128.7(3) 4_545 . . . ?
O1 Mn1 O2 C1 3.7(3) . . . . ?
O1' Mn1 O2 C1 29.2(13) . . . . ?
O2' Mn1 O2 C1 -56.5(11) . . . . ?
N2 Mn1 O2 C1 -54.4(4) . . . . ?
N1 Mn1 O2 C1 55.4(4) . . . . ?
O3 Mn1 O1' C1 -1(3) 3_445 . . . ?
O4 Mn1 O1' C1 -110.0(19) 4_545 . . . ?
O1 Mn1 O1' C1 72(3) . . . . ?
O2' Mn1 O1' C1 9.6(12) . . . . ?
N2 Mn1 O1' C1 93.3(19) . . . . ?
N1 Mn1 O1' C1 164.6(19) . . . . ?
O2 Mn1 O1' C1 -31.9(11) . . . . ?
O3 Mn1 O2' C1 162.3(19) 3_445 . . . ?
O4 Mn1 O2' C1 63.8(17) 4_545 . . . ?
O1 Mn1 O2' C1 -35.8(8) . . . . ?
O1' Mn1 O2' C1 -9.0(11) . . . . ?
N2 Mn1 O2' C1 -120.2(16) . . . . ?
N1 Mn1 O2' C1 -51(3) . . . . ?
O2 Mn1 O2' C1 58.2(18) . . . . ?
Mn1 O1' C1 O2' -15.7(19) . . . . ?
Mn1 O1' C1 O1 -69.0(19) . . . . ?
Mn1 O1' C1 O2 51.2(15) . . . . ?
Mn1 O1' C1 C2 -169.8(5) . . . . ?
Mn1 O2' C1 O1' 15.4(19) . . . . ?
Mn1 O2' C1 O1 46.3(9) . . . . ?
Mn1 O2' C1 O2 -77.8(11) . . . . ?
Mn1 O2' C1 C2 172.4(4) . . . . ?
Mn1 O1 C1 O1' 82(2) . . . . ?
Mn1 O1 C1 O2' -51.3(14) . . . . ?
Mn1 O1 C1 O2 7.1(6) . . . . ?
Mn1 O1 C1 C2 -170.2(3) . . . . ?
Mn1 O2 C1 O1' -45.6(18) . . . . ?
Mn1 O2 C1 O2' 65.8(11) . . . . ?
Mn1 O2 C1 O1 -6.1(5) . . . . ?
Mn1 O2 C1 C2 171.3(3) . . . . ?
O1' C1 C2 C7 -167(2) . . . . ?
O2' C1 C2 C7 38.8(18) . . . . ?
O1 C1 C2 C7 144.3(5) . . . . ?
O2 C1 C2 C7 -33.1(6) . . . . ?
O1' C1 C2 C3 14(2) . . . . ?
O2' C1 C2 C3 -139.8(17) . . . . ?
O1 C1 C2 C3 -34.3(7) . . . . ?
O2 C1 C2 C3 148.3(4) . . . . ?
C15 O5 C3 C4 -29.7(5) . . . . ?
C15 O5 C3 C2 155.0(3) . . . . ?
C7 C2 C3 O5 175.2(3) . . . . ?
C1 C2 C3 O5 -6.2(5) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 178.4(3) . . . . ?
O5 C3 C4 C5 -175.6(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C3 C2 C7 C6 0.7(5) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C5 C6 C7 C2 -0.6(6) . . . . ?
Mn1 O3 C8 O4 -68.4(8) 3 . . . ?
Mn1 O3 C8 C9 111.9(6) 3 . . . ?
Mn1 O4 C8 O3 -2.7(5) 4 . . . ?
Mn1 O4 C8 C9 177.0(2) 4 . . . ?
O3 C8 C9 C14 -11.7(5) . . . . ?
O4 C8 C9 C14 168.5(3) . . . . ?
O3 C8 C9 C10 168.7(3) . . . . ?
O4 C8 C9 C10 -11.1(5) . . . . ?
C14 C9 C10 C11 -3.9(5) . . . . ?
C8 C9 C10 C11 175.7(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 2.8(5) . . . . ?
C10 C11 C12 C15 -176.1(3) . . . . ?
C11 C12 C13 C14 -2.6(5) . . . . ?
C15 C12 C13 C14 176.3(3) . . . . ?
C10 C9 C14 C13 4.1(5) . . . . ?
C8 C9 C14 C13 -175.5(3) . . . . ?
C12 C13 C14 C9 -0.9(5) . . . . ?
C3 O5 C15 C12 -169.1(3) . . . . ?
C11 C12 C15 O5 26.1(4) . . . . ?
C13 C12 C15 O5 -152.7(3) . . . . ?
C20 N1 C16 C17 0.6(5) . . . . ?
Mn1 N1 C16 C17 -178.5(3) . . . . ?
N1 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C17 C18 C19 C26 -179.3(4) . . . . ?
C16 N1 C20 C19 -0.8(5) . . . . ?
Mn1 N1 C20 C19 178.3(2) . . . . ?
C16 N1 C20 C21 178.7(3) . . . . ?
Mn1 N1 C20 C21 -2.2(4) . . . . ?
C18 C19 C20 N1 0.6(5) . . . . ?
C26 C19 C20 N1 179.7(3) . . . . ?
C18 C19 C20 C21 -178.9(3) . . . . ?
C26 C19 C20 C21 0.3(5) . . . . ?
C25 N2 C21 C22 0.3(5) . . . . ?
Mn1 N2 C21 C22 -178.7(3) . . . . ?
C25 N2 C21 C20 -178.9(3) . . . . ?
Mn1 N2 C21 C20 2.2(4) . . . . ?
N1 C20 C21 N2 0.0(4) . . . . ?
C19 C20 C21 N2 179.5(3) . . . . ?
N1 C20 C21 C22 -179.2(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
N2 C21 C22 C23 -0.1(5) . . . . ?
C20 C21 C22 C23 179.0(3) . . . . ?
N2 C21 C22 C27 179.8(3) . . . . ?
C20 C21 C22 C27 -1.0(5) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C27 C22 C23 C24 180.0(4) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C21 N2 C25 C24 -0.3(5) . . . . ?
Mn1 N2 C25 C24 178.5(3) . . . . ?
C23 C24 C25 N2 0.2(6) . . . . ?
C18 C19 C26 C27 178.9(4) . . . . ?
C20 C19 C26 C27 -0.2(6) . . . . ?
C19 C26 C27 C22 -0.6(6) . . . . ?
C23 C22 C27 C26 -178.9(4) . . . . ?
C21 C22 C27 C26 1.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 967260'
#######################################################################
#
#                 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_121130b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 Co N4 O11'
_chemical_formula_weight         797.66

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                   10.7055(7)
_cell_length_b                   12.5640(9)
_cell_length_c                   15.7296(10)
_cell_angle_alpha                113.095(2)
_cell_angle_beta                 98.8500(10)
_cell_angle_gamma                102.2290(10)
_cell_volume                     1834.7(2)
_cell_formula_units_Z            2
_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          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_process_details   sadabs

_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_reflns_number            12184
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6446
_reflns_number_gt                4425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0768P)²+0.4706P] 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         6446
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.43985(5) 0.32691(5) 0.68265(3) 0.0385(2) Uani 1 1 d . . .
N1 N 0.3897(3) 0.4363(3) 0.6135(2) 0.0378(8) Uani 1 1 d . . .
N2 N 0.3935(3) 0.2048(3) 0.5337(2) 0.0413(8) Uani 1 1 d . . .
N3 N 0.2421(3) 0.2621(3) 0.6933(2) 0.0399(8) Uani 1 1 d . . .
N4 N 0.4425(3) 0.4586(3) 0.8189(2) 0.0423(8) Uani 1 1 d . . .
O1 O 0.6417(3) 0.4001(3) 0.69813(18) 0.0477(7) Uani 1 1 d . . .
O2 O 0.7410(3) 0.3239(3) 0.7852(3) 0.0796(11) Uani 1 1 d . . .
O3 O 0.6260(4) -0.1123(3) 0.1721(2) 0.0810(12) Uani 1 1 d . . .
O4 O 0.8064(4) -0.0599(4) 0.1282(2) 0.0916(13) Uani 1 1 d . . .
O5 O 0.9081(3) 0.3755(2) 0.62795(18) 0.0493(7) Uani 1 1 d . . .
O6 O 0.4894(3) 0.1994(2) 0.72304(17) 0.0459(7) Uani 1 1 d . . .
H6B H 0.4374 0.1803 0.7540 0.055 Uiso 1 1 d R . .
H6C H 0.5684 0.2275 0.7583 0.055 Uiso 1 1 d R . .
O7 O 0.7810(5) 0.1780(5) 0.8832(3) 0.148(2) Uani 1 1 d . . .
H7C H 0.7840 0.2140 0.8474 0.178 Uiso 1 1 d R . .
H7D H 0.8337 0.1350 0.8736 0.178 Uiso 1 1 d R . .
O8 O 0.5742(6) 0.0979(5) 0.9501(5) 0.159(2) Uani 1 1 d . . .
H8C H 0.6424 0.1213 0.9331 0.191 Uiso 1 1 d R . .
H8D H 0.5073 0.1002 0.9147 0.191 Uiso 1 1 d R . .
O9 O 0.9292(5) 0.0222(5) 0.8865(3) 0.152(2) Uani 1 1 d . . .
H9C H 1.0078 0.0195 0.8863 0.183 Uiso 1 1 d R . .
H9D H 0.8915 -0.0307 0.9028 0.183 Uiso 1 1 d R . .
O10 O 0.2521(5) 0.1347(6) 0.0647(3) 0.188(3) Uani 1 1 d . . .
H10C H 0.2358 0.1114 0.0045 0.226 Uiso 1 1 d R . .
H10D H 0.3339 0.1455 0.0862 0.226 Uiso 1 1 d R . .
O11 O 0.4803(6) 0.8264(5) 0.8576(5) 0.175(2) Uani 1 1 d . . .
H11C H 0.5118 0.8998 0.8681 0.210 Uiso 1 1 d R . .
H11D H 0.4569 0.8264 0.9068 0.210 Uiso 1 1 d R . .
C1 C 0.7415(4) 0.3962(4) 0.7487(3) 0.0403(9) Uani 1 1 d . . .
C2 C 0.8706(4) 0.4929(4) 0.7738(3) 0.0416(10) Uani 1 1 d . . .
C3 C 0.9526(4) 0.4800(4) 0.7122(3) 0.0418(10) Uani 1 1 d . . .
C4 C 1.0698(4) 0.5701(4) 0.7376(3) 0.0600(13) Uani 1 1 d . . .
H4 H 1.1253 0.5607 0.6969 0.072 Uiso 1 1 calc R . .
C5 C 1.1053(5) 0.6736(5) 0.8225(4) 0.0754(16) Uani 1 1 d . . .
H5 H 1.1848 0.7335 0.8392 0.090 Uiso 1 1 calc R . .
C6 C 1.0238(5) 0.6882(5) 0.8822(3) 0.0762(16) Uani 1 1 d . . .
H6 H 1.0466 0.7590 0.9390 0.091 Uiso 1 1 calc R . .
C7 C 0.9076(4) 0.5978(4) 0.8582(3) 0.0585(13) Uani 1 1 d . . .
H7 H 0.8532 0.6078 0.8997 0.070 Uiso 1 1 calc R . .
C8 C 0.7403(5) -0.0451(4) 0.1885(3) 0.0611(13) Uani 1 1 d . . .
C9 C 0.8025(4) 0.0582(4) 0.2869(3) 0.0471(10) Uani 1 1 d . . .
C10 C 0.7364(4) 0.0813(4) 0.3585(3) 0.0529(12) Uani 1 1 d . . .
H10 H 0.6514 0.0312 0.3456 0.063 Uiso 1 1 calc R . .
C11 C 0.7940(4) 0.1769(4) 0.4486(3) 0.0499(11) Uani 1 1 d . . .
H11 H 0.7481 0.1890 0.4955 0.060 Uiso 1 1 calc R . .
C12 C 0.9186(4) 0.2543(4) 0.4696(3) 0.0440(10) Uani 1 1 d . . .
C13 C 0.9833(5) 0.2307(5) 0.3978(3) 0.0762(17) Uani 1 1 d . . .
H13 H 1.0679 0.2812 0.4104 0.091 Uiso 1 1 calc R . .
C14 C 0.9271(5) 0.1355(5) 0.3087(3) 0.0745(17) Uani 1 1 d . . .
H14 H 0.9740 0.1230 0.2623 0.089 Uiso 1 1 calc R . .
C15 C 0.9863(4) 0.3635(4) 0.5617(3) 0.0529(11) Uani 1 1 d . . .
H15A H 1.0709 0.3574 0.5886 0.064 Uiso 1 1 calc R . .
H15B H 1.0032 0.4350 0.5503 0.064 Uiso 1 1 calc R . .
C16 C 0.3870(4) 0.5507(4) 0.6522(3) 0.0450(10) Uani 1 1 d . . .
H16 H 0.4085 0.5925 0.7186 0.054 Uiso 1 1 calc R . .
C17 C 0.3543(4) 0.6106(4) 0.5990(3) 0.0522(11) Uani 1 1 d . . .
H17 H 0.3526 0.6902 0.6297 0.063 Uiso 1 1 calc R . .
C18 C 0.3242(4) 0.5529(4) 0.5011(3) 0.0541(12) Uani 1 1 d . . .
H18 H 0.3029 0.5928 0.4646 0.065 Uiso 1 1 calc R . .
C19 C 0.3261(4) 0.4320(4) 0.4566(3) 0.0447(10) Uani 1 1 d . . .
C20 C 0.3588(3) 0.3778(4) 0.5157(3) 0.0382(9) Uani 1 1 d . . .
C21 C 0.3601(3) 0.2542(4) 0.4736(3) 0.0381(9) Uani 1 1 d . . .
C22 C 0.3258(4) 0.1875(4) 0.3729(3) 0.0470(11) Uani 1 1 d . . .
C23 C 0.3246(4) 0.0662(4) 0.3356(3) 0.0583(13) Uani 1 1 d . . .
H23 H 0.3025 0.0191 0.2697 0.070 Uiso 1 1 calc R . .
C24 C 0.3562(4) 0.0177(4) 0.3966(3) 0.0582(12) Uani 1 1 d . . .
H24 H 0.3545 -0.0632 0.3726 0.070 Uiso 1 1 calc R . .
C25 C 0.3909(4) 0.0896(4) 0.4952(3) 0.0516(11) Uani 1 1 d . . .
H25 H 0.4132 0.0551 0.5357 0.062 Uiso 1 1 calc R . .
C26 C 0.2936(4) 0.3633(5) 0.3546(3) 0.0560(12) Uani 1 1 d . . .
H26 H 0.2729 0.3998 0.3153 0.067 Uiso 1 1 calc R . .
C27 C 0.2926(4) 0.2479(5) 0.3153(3) 0.0563(12) Uani 1 1 d . . .
H27 H 0.2699 0.2051 0.2489 0.068 Uiso 1 1 calc R . .
C28 C 0.1438(4) 0.1635(4) 0.6320(3) 0.0518(11) Uani 1 1 d . . .
H28 H 0.1569 0.1151 0.5738 0.062 Uiso 1 1 calc R . .
C29 C 0.0227(4) 0.1292(4) 0.6503(3) 0.0613(13) Uani 1 1 d . . .
H29 H -0.0434 0.0596 0.6053 0.074 Uiso 1 1 calc R . .
C30 C 0.0017(4) 0.1990(5) 0.7354(3) 0.0631(13) Uani 1 1 d . . .
H30 H -0.0788 0.1770 0.7488 0.076 Uiso 1 1 calc R . .
C31 C 0.1016(4) 0.3037(4) 0.8022(3) 0.0480(10) Uani 1 1 d . . .
C32 C 0.2212(4) 0.3311(3) 0.7779(2) 0.0375(9) Uani 1 1 d . . .
C33 C 0.3276(4) 0.4374(3) 0.8447(3) 0.0386(9) Uani 1 1 d . . .
C34 C 0.3100(4) 0.5137(4) 0.9319(3) 0.0462(10) Uani 1 1 d . . .
C35 C 0.4168(5) 0.6155(4) 0.9937(3) 0.0557(12) Uani 1 1 d . . .
H35 H 0.4096 0.6680 1.0527 0.067 Uiso 1 1 calc R . .
C36 C 0.5315(5) 0.6380(4) 0.9676(3) 0.0567(12) Uani 1 1 d . . .
H36 H 0.6027 0.7060 1.0083 0.068 Uiso 1 1 calc R . .
C37 C 0.5412(4) 0.5580(4) 0.8791(3) 0.0507(11) Uani 1 1 d . . .
H37 H 0.6194 0.5746 0.8615 0.061 Uiso 1 1 calc R . .
C38 C 0.0872(5) 0.3829(5) 0.8922(3) 0.0663(14) Uani 1 1 d . . .
H38 H 0.0083 0.3648 0.9086 0.080 Uiso 1 1 calc R . .
C39 C 0.1861(5) 0.4831(4) 0.9532(3) 0.0608(13) Uani 1 1 d . . .
H39 H 0.1736 0.5338 1.0108 0.073 Uiso 1 1 calc R . .


_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 O6 2.076(3) . ?
Co1 O1 2.096(3) . ?
Co1 N4 2.124(3) . ?
Co1 N2 2.142(3) . ?
Co1 N3 2.158(3) . ?
Co1 N1 2.160(3) . ?
N1 C16 1.331(5) . ?
N1 C20 1.368(5) . ?
N2 C25 1.324(5) . ?
N2 C21 1.363(5) . ?
N3 C28 1.331(5) . ?
N3 C32 1.357(5) . ?
N4 C37 1.333(5) . ?
N4 C33 1.360(5) . ?
O1 C1 1.252(5) . ?
O2 C1 1.250(5) . ?
O3 C8 1.253(5) . ?
O4 C8 1.248(5) . ?
O5 C3 1.372(4) . ?
O5 C15 1.417(5) . ?
O6 H6B 0.8500 . ?
O6 H6C 0.8500 . ?
O7 H7C 0.8501 . ?
O7 H7D 0.8500 . ?
O8 H8C 0.8499 . ?
O8 H8D 0.8501 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
O10 H10C 0.8501 . ?
O10 H10D 0.8500 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8501 . ?
C1 C2 1.512(5) . ?
C2 C7 1.379(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.505(6) . ?
C9 C14 1.375(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(6) . ?
C12 C15 1.484(5) . ?
C13 C14 1.371(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(5) . ?
C19 C26 1.434(6) . ?
C20 C21 1.434(6) . ?
C21 C22 1.413(5) . ?
C22 C23 1.398(6) . ?
C22 C27 1.441(6) . ?
C23 C24 1.362(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.332(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.388(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(5) . ?
C31 C38 1.430(6) . ?
C32 C33 1.440(5) . ?
C33 C34 1.400(5) . ?
C34 C35 1.397(6) . ?
C34 C39 1.429(6) . ?
C35 C36 1.363(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.342(6) . ?
C38 H38 0.9300 . ?
C39 H39 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
O6 Co1 O1 88.03(11) . . ?
O6 Co1 N4 99.07(11) . . ?
O1 Co1 N4 93.88(12) . . ?
O6 Co1 N2 91.80(11) . . ?
O1 Co1 N2 95.95(11) . . ?
N4 Co1 N2 165.58(13) . . ?
O6 Co1 N3 87.91(11) . . ?
O1 Co1 N3 170.03(10) . . ?
N4 Co1 N3 77.79(12) . . ?
N2 Co1 N3 93.28(12) . . ?
O6 Co1 N1 168.93(11) . . ?
O1 Co1 N1 90.53(11) . . ?
N4 Co1 N1 91.97(12) . . ?
N2 Co1 N1 77.43(12) . . ?
N3 Co1 N1 95.16(12) . . ?
C16 N1 C20 116.7(3) . . ?
C16 N1 Co1 129.6(3) . . ?
C20 N1 Co1 113.7(3) . . ?
C25 N2 C21 118.0(3) . . ?
C25 N2 Co1 127.9(3) . . ?
C21 N2 Co1 114.1(3) . . ?
C28 N3 C32 117.4(3) . . ?
C28 N3 Co1 129.5(3) . . ?
C32 N3 Co1 113.1(2) . . ?
C37 N4 C33 117.9(3) . . ?
C37 N4 Co1 127.7(3) . . ?
C33 N4 Co1 114.4(2) . . ?
C1 O1 Co1 129.9(3) . . ?
C3 O5 C15 116.8(3) . . ?
Co1 O6 H6B 110.4 . . ?
Co1 O6 H6C 110.4 . . ?
H6B O6 H6C 108.7 . . ?
H7C O7 H7D 108.9 . . ?
H8C O8 H8D 108.2 . . ?
H9C O9 H9D 108.8 . . ?
H10C O10 H10D 108.4 . . ?
H11C O11 H11D 107.8 . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 117.5(4) . . ?
O1 C1 C2 117.2(4) . . ?
C7 C2 C3 118.6(4) . . ?
C7 C2 C1 120.0(4) . . ?
C3 C2 C1 121.4(3) . . ?
O5 C3 C4 124.4(4) . . ?
O5 C3 C2 115.8(3) . . ?
C4 C3 C2 119.8(4) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O4 C8 O3 123.8(4) . . ?
O4 C8 C9 118.0(4) . . ?
O3 C8 C9 118.2(4) . . ?
C14 C9 C10 117.3(4) . . ?
C14 C9 C8 120.8(4) . . ?
C10 C9 C8 121.9(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 C15 125.2(4) . . ?
C13 C12 C15 117.6(4) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C9 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O5 C15 C12 111.0(3) . . ?
O5 C15 H15A 109.4 . . ?
C12 C15 H15A 109.4 . . ?
O5 C15 H15B 109.4 . . ?
C12 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N1 C16 C17 123.6(4) . . ?
N1 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 117.6(4) . . ?
C20 C19 C26 119.6(4) . . ?
C18 C19 C26 122.8(4) . . ?
N1 C20 C19 123.4(4) . . ?
N1 C20 C21 117.0(3) . . ?
C19 C20 C21 119.6(3) . . ?
N2 C21 C22 122.3(4) . . ?
N2 C21 C20 117.8(3) . . ?
C22 C21 C20 120.0(4) . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 C27 124.2(4) . . ?
C21 C22 C27 118.2(4) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N2 C25 C24 122.9(4) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C27 C26 C19 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C19 C26 H26 119.5 . . ?
C26 C27 C22 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
N3 C28 C29 123.3(4) . . ?
N3 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 117.2(4) . . ?
C30 C31 C38 123.4(4) . . ?
C32 C31 C38 119.3(4) . . ?
N3 C32 C31 123.1(3) . . ?
N3 C32 C33 117.6(3) . . ?
C31 C32 C33 119.3(3) . . ?
N4 C33 C34 122.9(3) . . ?
N4 C33 C32 117.1(3) . . ?
C34 C33 C32 119.9(4) . . ?
C35 C34 C33 117.2(4) . . ?
C35 C34 C39 123.9(4) . . ?
C33 C34 C39 118.8(4) . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N4 C37 C36 122.5(4) . . ?
N4 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C31 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C31 C38 H38 119.5 . . ?
C38 C39 C34 121.6(4) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Co1 N1 C16 -166.7(5) . . . . ?
O1 Co1 N1 C16 -84.2(3) . . . . ?
N4 Co1 N1 C16 9.7(3) . . . . ?
N2 Co1 N1 C16 179.8(3) . . . . ?
N3 Co1 N1 C16 87.6(3) . . . . ?
O6 Co1 N1 C20 12.1(7) . . . . ?
O1 Co1 N1 C20 94.5(2) . . . . ?
N4 Co1 N1 C20 -171.6(2) . . . . ?
N2 Co1 N1 C20 -1.5(2) . . . . ?
N3 Co1 N1 C20 -93.7(2) . . . . ?
O6 Co1 N2 C25 5.4(4) . . . . ?
O1 Co1 N2 C25 93.6(4) . . . . ?
N4 Co1 N2 C25 -133.7(5) . . . . ?
N3 Co1 N2 C25 -82.6(4) . . . . ?
N1 Co1 N2 C25 -177.2(4) . . . . ?
O6 Co1 N2 C21 -176.3(2) . . . . ?
O1 Co1 N2 C21 -88.1(3) . . . . ?
N4 Co1 N2 C21 44.6(6) . . . . ?
N3 Co1 N2 C21 95.6(3) . . . . ?
N1 Co1 N2 C21 1.1(2) . . . . ?
O6 Co1 N3 C28 -78.7(4) . . . . ?
O1 Co1 N3 C28 -144.8(6) . . . . ?
N4 Co1 N3 C28 -178.5(4) . . . . ?
N2 Co1 N3 C28 12.9(4) . . . . ?
N1 Co1 N3 C28 90.6(4) . . . . ?
O6 Co1 N3 C32 97.6(3) . . . . ?
O1 Co1 N3 C32 31.6(8) . . . . ?
N4 Co1 N3 C32 -2.1(3) . . . . ?
N2 Co1 N3 C32 -170.7(3) . . . . ?
N1 Co1 N3 C32 -93.0(3) . . . . ?
O6 Co1 N4 C37 96.6(3) . . . . ?
O1 Co1 N4 C37 8.0(4) . . . . ?
N2 Co1 N4 C37 -124.9(5) . . . . ?
N3 Co1 N4 C37 -177.5(4) . . . . ?
N1 Co1 N4 C37 -82.7(3) . . . . ?
O6 Co1 N4 C33 -84.6(3) . . . . ?
O1 Co1 N4 C33 -173.2(3) . . . . ?
N2 Co1 N4 C33 53.9(6) . . . . ?
N3 Co1 N4 C33 1.2(3) . . . . ?
N1 Co1 N4 C33 96.1(3) . . . . ?
O6 Co1 O1 C1 -25.1(3) . . . . ?
N4 Co1 O1 C1 73.9(4) . . . . ?
N2 Co1 O1 C1 -116.7(3) . . . . ?
N3 Co1 O1 C1 40.9(9) . . . . ?
N1 Co1 O1 C1 165.9(3) . . . . ?
Co1 O1 C1 O2 17.1(6) . . . . ?
Co1 O1 C1 C2 -158.0(3) . . . . ?
O2 C1 C2 C7 -82.2(5) . . . . ?
O1 C1 C2 C7 93.3(5) . . . . ?
O2 C1 C2 C3 99.3(5) . . . . ?
O1 C1 C2 C3 -85.2(5) . . . . ?
C15 O5 C3 C4 -2.9(6) . . . . ?
C15 O5 C3 C2 176.6(4) . . . . ?
C7 C2 C3 O5 -177.9(4) . . . . ?
C1 C2 C3 O5 0.6(6) . . . . ?
C7 C2 C3 C4 1.6(6) . . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
O5 C3 C4 C5 178.3(5) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C5 C6 C7 C2 -1.1(8) . . . . ?
C3 C2 C7 C6 -0.5(7) . . . . ?
C1 C2 C7 C6 -179.1(4) . . . . ?
O4 C8 C9 C14 1.6(7) . . . . ?
O3 C8 C9 C14 -179.5(5) . . . . ?
O4 C8 C9 C10 -179.8(5) . . . . ?
O3 C8 C9 C10 -0.8(7) . . . . ?
C14 C9 C10 C11 -0.9(7) . . . . ?
C8 C9 C10 C11 -179.6(4) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 C15 176.2(4) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C15 C12 C13 C14 -177.0(5) . . . . ?
C12 C13 C14 C9 -0.2(9) . . . . ?
C10 C9 C14 C13 0.4(8) . . . . ?
C8 C9 C14 C13 179.1(5) . . . . ?
C3 O5 C15 C12 -172.9(3) . . . . ?
C11 C12 C15 O5 2.6(6) . . . . ?
C13 C12 C15 O5 180.0(4) . . . . ?
C20 N1 C16 C17 0.5(6) . . . . ?
Co1 N1 C16 C17 179.2(3) . . . . ?
N1 C16 C17 C18 -1.1(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C17 C18 C19 C26 178.8(4) . . . . ?
C16 N1 C20 C19 0.3(5) . . . . ?
Co1 N1 C20 C19 -178.6(3) . . . . ?
C16 N1 C20 C21 -179.4(3) . . . . ?
Co1 N1 C20 C21 1.7(4) . . . . ?
C18 C19 C20 N1 -0.6(5) . . . . ?
C26 C19 C20 N1 -179.3(3) . . . . ?
C18 C19 C20 C21 179.1(3) . . . . ?
C26 C19 C20 C21 0.4(5) . . . . ?
C25 N2 C21 C22 -1.2(5) . . . . ?
Co1 N2 C21 C22 -179.7(3) . . . . ?
C25 N2 C21 C20 177.9(4) . . . . ?
Co1 N2 C21 C20 -0.6(4) . . . . ?
N1 C20 C21 N2 -0.8(5) . . . . ?
C19 C20 C21 N2 179.5(3) . . . . ?
N1 C20 C21 C22 178.4(3) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
N2 C21 C22 C23 1.2(6) . . . . ?
C20 C21 C22 C23 -178.0(4) . . . . ?
N2 C21 C22 C27 -179.7(3) . . . . ?
C20 C21 C22 C27 1.2(5) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C27 C22 C23 C24 -179.2(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C21 N2 C25 C24 0.2(6) . . . . ?
Co1 N2 C25 C24 178.5(3) . . . . ?
C23 C24 C25 N2 0.8(7) . . . . ?
C20 C19 C26 C27 0.8(6) . . . . ?
C18 C19 C26 C27 -177.9(4) . . . . ?
C19 C26 C27 C22 -1.0(7) . . . . ?
C23 C22 C27 C26 179.0(4) . . . . ?
C21 C22 C27 C26 0.0(6) . . . . ?
C32 N3 C28 C29 0.3(6) . . . . ?
Co1 N3 C28 C29 176.6(3) . . . . ?
N3 C28 C29 C30 -0.1(8) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C29 C30 C31 C38 178.9(5) . . . . ?
C28 N3 C32 C31 -0.7(6) . . . . ?
Co1 N3 C32 C31 -177.5(3) . . . . ?
C28 N3 C32 C33 179.6(4) . . . . ?
Co1 N3 C32 C33 2.7(4) . . . . ?
C30 C31 C32 N3 0.8(6) . . . . ?
C38 C31 C32 N3 -178.7(4) . . . . ?
C30 C31 C32 C33 -179.4(4) . . . . ?
C38 C31 C32 C33 1.1(6) . . . . ?
C37 N4 C33 C34 -1.2(6) . . . . ?
Co1 N4 C33 C34 179.9(3) . . . . ?
C37 N4 C33 C32 178.7(3) . . . . ?
Co1 N4 C33 C32 -0.2(4) . . . . ?
N3 C32 C33 N4 -1.7(5) . . . . ?
C31 C32 C33 N4 178.5(4) . . . . ?
N3 C32 C33 C34 178.2(4) . . . . ?
C31 C32 C33 C34 -1.6(6) . . . . ?
N4 C33 C34 C35 0.0(6) . . . . ?
C32 C33 C34 C35 -179.9(4) . . . . ?
N4 C33 C34 C39 -179.3(4) . . . . ?
C32 C33 C34 C39 0.8(6) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C39 C34 C35 C36 -179.9(4) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C33 N4 C37 C36 1.6(6) . . . . ?
Co1 N4 C37 C36 -179.6(3) . . . . ?
C35 C36 C37 N4 -0.8(7) . . . . ?
C30 C31 C38 C39 -179.2(5) . . . . ?
C32 C31 C38 C39 0.3(7) . . . . ?
C31 C38 C39 C34 -1.1(8) . . . . ?
C35 C34 C39 C38 -178.7(5) . . . . ?
C33 C34 C39 C38 0.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 967261'
#######################################################################
#
#                 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_121124a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Co N2 O5'
_chemical_formula_weight         509.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.0329(18)
_cell_length_b                   10.3950(9)
_cell_length_c                   22.382(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0210(10)
_cell_angle_gamma                90.00
_cell_volume                     4373.5(7)
_cell_formula_units_Z            8
_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          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_process_details   sadabs

_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_reflns_number            10725
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3837
_reflns_number_gt                2371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0714P)²+18.4264P] 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         3837
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.41236(4) 0.13378(7) 0.18888(3) 0.0433(3) Uani 1 1 d . . .
N1 N 0.4563(2) 0.3306(4) 0.16234(19) 0.0401(11) Uani 1 1 d . . .
N2 N 0.3614(2) 0.2980(4) 0.23848(18) 0.0367(10) Uani 1 1 d . . .
O1 O 0.3316(2) 0.1297(4) 0.11081(18) 0.0658(13) Uani 1 1 d . . .
O2 O 0.3781(3) -0.0559(5) 0.1267(2) 0.098(2) Uani 1 1 d . . .
O3 O 0.1998(2) 0.0952(4) 0.03868(16) 0.0615(12) Uani 1 1 d . . .
O4 O 0.3875(2) 0.0151(4) 0.25869(17) 0.0571(11) Uani 1 1 d . . .
O5 O 0.4834(2) 0.0820(4) 0.3184(2) 0.0617(12) Uani 1 1 d . . .
C1 C 0.3387(3) 0.0203(5) 0.0938(2) 0.0414(13) Uani 1 1 d . . .
C2 C 0.3021(3) -0.0304(5) 0.0343(2) 0.0345(12) Uani 1 1 d . . .
C3 C 0.2350(3) 0.0112(5) 0.0068(2) 0.0403(13) Uani 1 1 d . . .
C4 C 0.2052(3) -0.0365(6) -0.0494(2) 0.0547(16) Uani 1 1 d . . .
H4 H 0.1608 -0.0077 -0.0677 0.066 Uiso 1 1 calc R . .
C5 C 0.2411(4) -0.1258(6) -0.0777(3) 0.0632(18) Uani 1 1 d . . .
H5 H 0.2208 -0.1577 -0.1153 0.076 Uiso 1 1 calc R . .
C6 C 0.3066(4) -0.1685(6) -0.0513(3) 0.0595(17) Uani 1 1 d . . .
H6 H 0.3311 -0.2287 -0.0709 0.071 Uiso 1 1 calc R . .
C7 C 0.3358(3) -0.1216(5) 0.0045(2) 0.0468(14) Uani 1 1 d . . .
H7 H 0.3798 -0.1526 0.0227 0.056 Uiso 1 1 calc R . .
C8 C 0.4283(3) 0.0169(5) 0.3085(3) 0.0430(14) Uani 1 1 d . . .
C9 C 0.4075(3) -0.0625(5) 0.3586(2) 0.0375(12) Uani 1 1 d . . .
C10 C 0.3398(3) -0.1162(5) 0.3521(2) 0.0432(13) Uani 1 1 d . . .
H10 H 0.3069 -0.0968 0.3180 0.052 Uiso 1 1 calc R . .
C11 C 0.3207(3) -0.1979(5) 0.3954(2) 0.0428(13) Uani 1 1 d . . .
H11 H 0.2754 -0.2339 0.3903 0.051 Uiso 1 1 calc R . .
C12 C 0.3692(3) -0.2261(5) 0.4463(2) 0.0404(13) Uani 1 1 d . . .
C13 C 0.4353(3) -0.1672(5) 0.4544(2) 0.0443(14) Uani 1 1 d . . .
H13 H 0.4672 -0.1828 0.4896 0.053 Uiso 1 1 calc R . .
C14 C 0.4543(3) -0.0858(5) 0.4111(2) 0.0433(13) Uani 1 1 d . . .
H14 H 0.4987 -0.0465 0.4173 0.052 Uiso 1 1 calc R . .
C15 C 0.1496(3) 0.1796(5) 0.0072(2) 0.0473(14) Uani 1 1 d . . .
H15A H 0.1077 0.1328 -0.0113 0.057 Uiso 1 1 calc R . .
H15B H 0.1696 0.2243 -0.0242 0.057 Uiso 1 1 calc R . .
C16 C 0.5035(3) 0.3448(6) 0.1263(3) 0.0537(16) Uani 1 1 d . . .
H16 H 0.5222 0.2718 0.1105 0.064 Uiso 1 1 calc R . .
C17 C 0.5271(4) 0.4669(8) 0.1104(3) 0.069(2) Uani 1 1 d . . .
H17 H 0.5602 0.4741 0.0841 0.083 Uiso 1 1 calc R . .
C18 C 0.5014(4) 0.5719(7) 0.1336(3) 0.070(2) Uani 1 1 d . . .
H18 H 0.5171 0.6527 0.1236 0.083 Uiso 1 1 calc R . .
C19 C 0.4513(3) 0.5619(5) 0.1725(3) 0.0515(16) Uani 1 1 d . . .
C20 C 0.4303(3) 0.4372(5) 0.1858(2) 0.0388(13) Uani 1 1 d . . .
C21 C 0.3793(3) 0.4196(5) 0.2263(2) 0.0381(12) Uani 1 1 d . . .
C22 C 0.3515(3) 0.5279(5) 0.2523(3) 0.0492(15) Uani 1 1 d . . .
C23 C 0.3034(3) 0.5065(7) 0.2919(3) 0.0606(18) Uani 1 1 d . . .
H23 H 0.2832 0.5754 0.3096 0.073 Uiso 1 1 calc R . .
C24 C 0.2862(3) 0.3841(7) 0.3044(3) 0.0587(17) Uani 1 1 d . . .
H24 H 0.2545 0.3682 0.3312 0.070 Uiso 1 1 calc R . .
C25 C 0.3160(3) 0.2824(6) 0.2771(3) 0.0480(14) Uani 1 1 d . . .
H25 H 0.3035 0.1991 0.2863 0.058 Uiso 1 1 calc R . .
C26 C 0.4211(4) 0.6689(6) 0.1987(3) 0.069(2) Uani 1 1 d . . .
H26 H 0.4340 0.7518 0.1892 0.083 Uiso 1 1 calc R . .
C27 C 0.3749(4) 0.6526(6) 0.2365(3) 0.067(2) Uani 1 1 d . . .
H27 H 0.3570 0.7248 0.2534 0.080 Uiso 1 1 calc R . .


_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 2.087(4) 2_655 ?
Co1 O4 2.102(4) . ?
Co1 O1 2.139(4) . ?
Co1 N1 2.323(4) . ?
Co1 N2 2.329(4) . ?
N1 C16 1.307(7) . ?
N1 C20 1.352(7) . ?
N2 C25 1.324(7) . ?
N2 C21 1.348(6) . ?
O1 C1 1.215(6) . ?
O2 C1 1.248(7) . ?
O3 C3 1.367(6) . ?
O3 C15 1.402(6) . ?
O4 C8 1.255(7) . ?
O5 C8 1.238(7) . ?
O5 Co1 2.087(4) 2_655 ?
C1 C2 1.498(7) . ?
C2 C7 1.375(7) . ?
C2 C3 1.397(7) . ?
C3 C4 1.387(7) . ?
C4 C5 1.367(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.494(7) . ?
C9 C14 1.380(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.379(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(7) . ?
C12 C15 1.512(7) 4_545 ?
C13 C14 1.377(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C12 1.512(7) 4 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.410(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.334(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(7) . ?
C19 C26 1.421(10) . ?
C20 C21 1.440(8) . ?
C21 C22 1.409(7) . ?
C22 C23 1.387(9) . ?
C22 C27 1.433(9) . ?
C23 C24 1.355(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.322(10) . ?
C26 H26 0.9300 . ?
C27 H27 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 O4 103.54(17) 2_655 . ?
O5 Co1 O1 120.05(18) 2_655 . ?
O4 Co1 O1 112.31(18) . . ?
O5 Co1 N1 79.76(16) 2_655 . ?
O4 Co1 N1 147.03(16) . . ?
O1 Co1 N1 92.85(16) . . ?
O5 Co1 N2 134.30(16) 2_655 . ?
O4 Co1 N2 85.23(16) . . ?
O1 Co1 N2 96.00(15) . . ?
N1 Co1 N2 70.71(16) . . ?
C16 N1 C20 118.4(5) . . ?
C16 N1 Co1 124.6(4) . . ?
C20 N1 Co1 117.0(3) . . ?
C25 N2 C21 117.3(5) . . ?
C25 N2 Co1 125.8(4) . . ?
C21 N2 Co1 117.0(3) . . ?
C1 O1 Co1 100.0(3) . . ?
C3 O3 C15 119.2(4) . . ?
C8 O4 Co1 118.2(4) . . ?
C8 O5 Co1 156.3(4) . 2_655 ?
O1 C1 O2 119.7(5) . . ?
O1 C1 C2 123.3(5) . . ?
O2 C1 C2 117.0(5) . . ?
C7 C2 C3 117.6(5) . . ?
C7 C2 C1 119.1(5) . . ?
C3 C2 C1 123.3(5) . . ?
O3 C3 C4 122.5(5) . . ?
O3 C3 C2 117.2(4) . . ?
C4 C3 C2 120.2(5) . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 122.2(6) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O5 C8 O4 123.7(5) . . ?
O5 C8 C9 119.0(5) . . ?
O4 C8 C9 117.3(5) . . ?
C14 C9 C10 118.8(5) . . ?
C14 C9 C8 121.6(5) . . ?
C10 C9 C8 119.5(5) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 C15 120.3(5) . 4_545 ?
C13 C12 C15 120.4(5) . 4_545 ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 120.1(5) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
O3 C15 C12 106.1(4) . 4 ?
O3 C15 H15A 110.5 . . ?
C12 C15 H15A 110.5 4 . ?
O3 C15 H15B 110.5 . . ?
C12 C15 H15B 110.5 4 . ?
H15A C15 H15B 108.7 . . ?
N1 C16 C17 122.3(6) . . ?
N1 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 116.6(6) . . ?
C18 C19 C26 124.1(6) . . ?
C20 C19 C26 119.3(6) . . ?
N1 C20 C19 122.8(5) . . ?
N1 C20 C21 117.6(4) . . ?
C19 C20 C21 119.6(5) . . ?
N2 C21 C22 122.8(5) . . ?
N2 C21 C20 117.6(5) . . ?
C22 C21 C20 119.6(5) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 C27 124.4(6) . . ?
C21 C22 C27 117.9(6) . . ?
C24 C23 C22 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N2 C25 C24 123.3(6) . . ?
N2 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C27 C26 C19 121.1(6) . . ?
C27 C26 H26 119.5 . . ?
C19 C26 H26 119.5 . . ?
C26 C27 C22 122.6(6) . . ?
C26 C27 H27 118.7 . . ?
C22 C27 H27 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Co1 N1 C16 33.9(4) 2_655 . . . ?
O4 Co1 N1 C16 133.0(4) . . . . ?
O1 Co1 N1 C16 -86.1(4) . . . . ?
N2 Co1 N1 C16 178.5(5) . . . . ?
O5 Co1 N1 C20 -146.7(4) 2_655 . . . ?
O4 Co1 N1 C20 -47.5(5) . . . . ?
O1 Co1 N1 C20 93.3(4) . . . . ?
N2 Co1 N1 C20 -2.1(3) . . . . ?
O5 Co1 N2 C25 -125.5(4) 2_655 . . . ?
O4 Co1 N2 C25 -21.2(4) . . . . ?
O1 Co1 N2 C25 90.7(4) . . . . ?
N1 Co1 N2 C25 -178.3(4) . . . . ?
O5 Co1 N2 C21 55.2(4) 2_655 . . . ?
O4 Co1 N2 C21 159.5(4) . . . . ?
O1 Co1 N2 C21 -88.5(4) . . . . ?
N1 Co1 N2 C21 2.4(3) . . . . ?
O5 Co1 O1 C1 53.4(4) 2_655 . . . ?
O4 Co1 O1 C1 -68.5(4) . . . . ?
N1 Co1 O1 C1 133.3(4) . . . . ?
N2 Co1 O1 C1 -155.8(4) . . . . ?
O5 Co1 O4 C8 54.3(4) 2_655 . . . ?
O1 Co1 O4 C8 -174.7(4) . . . . ?
N1 Co1 O4 C8 -37.7(6) . . . . ?
N2 Co1 O4 C8 -80.2(4) . . . . ?
Co1 O1 C1 O2 9.5(7) . . . . ?
Co1 O1 C1 C2 -170.6(4) . . . . ?
O1 C1 C2 C7 147.4(6) . . . . ?
O2 C1 C2 C7 -32.7(8) . . . . ?
O1 C1 C2 C3 -32.1(8) . . . . ?
O2 C1 C2 C3 147.8(6) . . . . ?
C15 O3 C3 C4 -29.1(8) . . . . ?
C15 O3 C3 C2 153.7(5) . . . . ?
C7 C2 C3 O3 175.6(5) . . . . ?
C1 C2 C3 O3 -4.9(8) . . . . ?
C7 C2 C3 C4 -1.7(8) . . . . ?
C1 C2 C3 C4 177.7(5) . . . . ?
O3 C3 C4 C5 -176.3(6) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C5 C6 C7 C2 -1.5(10) . . . . ?
C3 C2 C7 C6 2.1(8) . . . . ?
C1 C2 C7 C6 -177.4(5) . . . . ?
Co1 O5 C8 O4 -70.5(12) 2_655 . . . ?
Co1 O5 C8 C9 110.8(10) 2_655 . . . ?
Co1 O4 C8 O5 -2.1(7) . . . . ?
Co1 O4 C8 C9 176.6(3) . . . . ?
O5 C8 C9 C14 -13.2(8) . . . . ?
O4 C8 C9 C14 168.0(5) . . . . ?
O5 C8 C9 C10 167.8(5) . . . . ?
O4 C8 C9 C10 -11.0(7) . . . . ?
C14 C9 C10 C11 -4.0(8) . . . . ?
C8 C9 C10 C11 175.0(5) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 C11 C12 C13 2.9(8) . . . . ?
C10 C11 C12 C15 -177.1(5) . . . 4_545 ?
C11 C12 C13 C14 -3.0(8) . . . . ?
C15 C12 C13 C14 176.9(5) 4_545 . . . ?
C12 C13 C14 C9 -0.4(8) . . . . ?
C10 C9 C14 C13 3.8(8) . . . . ?
C8 C9 C14 C13 -175.1(5) . . . . ?
C3 O3 C15 C12 -170.0(5) . . . 4 ?
C20 N1 C16 C17 -1.1(8) . . . . ?
Co1 N1 C16 C17 178.3(4) . . . . ?
N1 C16 C17 C18 1.1(10) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
C17 C18 C19 C26 -179.7(6) . . . . ?
C16 N1 C20 C19 0.8(7) . . . . ?
Co1 N1 C20 C19 -178.7(4) . . . . ?
C16 N1 C20 C21 -178.9(5) . . . . ?
Co1 N1 C20 C21 1.6(6) . . . . ?
C18 C19 C20 N1 -0.5(8) . . . . ?
C26 C19 C20 N1 179.6(5) . . . . ?
C18 C19 C20 C21 179.2(5) . . . . ?
C26 C19 C20 C21 -0.7(8) . . . . ?
C25 N2 C21 C22 -0.5(7) . . . . ?
Co1 N2 C21 C22 178.9(4) . . . . ?
C25 N2 C21 C20 178.2(4) . . . . ?
Co1 N2 C21 C20 -2.5(6) . . . . ?
N1 C20 C21 N2 0.6(7) . . . . ?
C19 C20 C21 N2 -179.1(5) . . . . ?
N1 C20 C21 C22 179.3(4) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
N2 C21 C22 C23 -0.3(8) . . . . ?
C20 C21 C22 C23 -178.9(5) . . . . ?
N2 C21 C22 C27 179.4(5) . . . . ?
C20 C21 C22 C27 0.8(7) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C27 C22 C23 C24 -178.7(6) . . . . ?
C22 C23 C24 C25 -0.8(9) . . . . ?
C21 N2 C25 C24 0.6(8) . . . . ?
Co1 N2 C25 C24 -178.7(4) . . . . ?
C23 C24 C25 N2 0.0(9) . . . . ?
C18 C19 C26 C27 -178.4(6) . . . . ?
C20 C19 C26 C27 1.5(9) . . . . ?
C19 C26 C27 C22 -1.3(10) . . . . ?
C23 C22 C27 C26 179.7(6) . . . . ?
C21 C22 C27 C26 0.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 967258'
#######################################################################
#
#                 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_121130c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Cd N2 O5'
_chemical_formula_weight         562.83

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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.2419(7)
_cell_length_b                   10.4225(3)
_cell_length_c                   22.3595(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6760(10)
_cell_angle_gamma                90.00
_cell_volume                     4432.9(2)
_cell_formula_units_Z            8
_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          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_T_max  0.7615
_exptl_absorpt_process_details   sadabs

_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_reflns_number            8273
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3887
_reflns_number_gt                2915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0210P)²+3.3118P] 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         3887
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.586028(16) 0.37144(3) 0.310635(12) 0.04425(12) Uani 1 1 d . . .
N1 N 0.63739(18) 0.1984(3) 0.26113(14) 0.0461(9) Uani 1 1 d . A .
N2 N 0.54057(19) 0.1709(4) 0.33691(15) 0.0529(10) Uani 1 1 d . A .
O1 O 0.6691(6) 0.3721(6) 0.3941(4) 0.071(3) Uani 0.76(2) 1 d P A 1
O2 O 0.6164(5) 0.5523(8) 0.3789(4) 0.095(4) Uani 0.76(2) 1 d P A 1
O1' O 0.6923(9) 0.429(4) 0.3752(9) 0.068(8) Uani 0.24(2) 1 d P A 2
O2' O 0.5978(8) 0.461(4) 0.4075(10) 0.089(13) Uani 0.24(2) 1 d P A 2
O3 O 0.47205(19) 0.4225(3) 0.31447(17) 0.0833(11) Uani 1 1 d . A .
O4 O 0.3798(2) 0.5013(3) 0.25807(14) 0.0821(11) Uani 1 1 d . . .
O5 O 0.29932(19) 0.9126(3) 0.46467(13) 0.0854(12) Uani 1 1 d . . .
C1 C 0.6597(3) 0.4799(5) 0.41122(19) 0.0494(11) Uani 1 1 d . A .
C2 C 0.6970(2) 0.5331(4) 0.47024(17) 0.0480(11) Uani 1 1 d . . .
C3 C 0.7637(2) 0.4949(4) 0.49656(18) 0.0545(12) Uani 1 1 d . . .
C4 C 0.7938(3) 0.5454(5) 0.55214(19) 0.0678(14) Uani 1 1 d . . .
H4 H 0.8381 0.5184 0.5701 0.081 Uiso 1 1 calc R A .
C5 C 0.7576(3) 0.6353(5) 0.5805(2) 0.0772(16) Uani 1 1 d . A .
H5 H 0.7778 0.6696 0.6175 0.093 Uiso 1 1 calc R . .
C6 C 0.6922(3) 0.6743(5) 0.5545(2) 0.0758(15) Uani 1 1 d . . .
H6 H 0.6676 0.7347 0.5737 0.091 Uiso 1 1 calc R A .
C7 C 0.6630(3) 0.6236(5) 0.49990(19) 0.0635(13) Uani 1 1 d . A .
H7 H 0.6186 0.6514 0.4823 0.076 Uiso 1 1 calc R . .
C8 C 0.4201(3) 0.4922(4) 0.3067(2) 0.0573(12) Uani 1 1 d . . .
C9 C 0.4017(2) 0.5716(4) 0.35852(18) 0.0495(11) Uani 1 1 d . A .
C10 C 0.4492(2) 0.5927(4) 0.4109(2) 0.0569(12) Uani 1 1 d . . .
H10 H 0.4927 0.5520 0.4161 0.068 Uiso 1 1 calc R A .
C11 C 0.4319(2) 0.6742(4) 0.45535(19) 0.0572(12) Uani 1 1 d . A .
H11 H 0.4642 0.6887 0.4900 0.069 Uiso 1 1 calc R . .
C12 C 0.3674(2) 0.7341(4) 0.44886(17) 0.0496(11) Uani 1 1 d . . .
C13 C 0.3192(2) 0.7073(4) 0.39815(18) 0.0580(12) Uani 1 1 d . A .
H13 H 0.2747 0.7442 0.3939 0.070 Uiso 1 1 calc R . .
C14 C 0.3362(2) 0.6268(4) 0.35398(19) 0.0583(12) Uani 1 1 d . . .
H14 H 0.3029 0.6093 0.3204 0.070 Uiso 1 1 calc R A .
C15 C 0.3498(3) 0.8293(5) 0.49495(19) 0.0650(14) Uani 1 1 d . A .
H15A H 0.3313 0.7855 0.5274 0.078 Uiso 1 1 calc R . .
H15B H 0.3915 0.8766 0.5121 0.078 Uiso 1 1 calc R . .
C16 C 0.6834(2) 0.2109(5) 0.22282(19) 0.0578(12) Uani 1 1 d . . .
H16 H 0.6963 0.2934 0.2130 0.069 Uiso 1 1 calc R A .
C17 C 0.7135(3) 0.1084(5) 0.1967(2) 0.0693(14) Uani 1 1 d . A .
H17 H 0.7457 0.1216 0.1702 0.083 Uiso 1 1 calc R . .
C18 C 0.6944(3) -0.0126(6) 0.2110(2) 0.0711(15) Uani 1 1 d . . .
H18 H 0.7141 -0.0830 0.1942 0.085 Uiso 1 1 calc R A .
C19 C 0.6462(3) -0.0313(5) 0.2500(2) 0.0606(13) Uani 1 1 d . A .
C20 C 0.6185(2) 0.0783(4) 0.27467(18) 0.0477(11) Uani 1 1 d . . .
C21 C 0.5676(2) 0.0640(4) 0.31471(19) 0.0521(12) Uani 1 1 d . A .
C22 C 0.5460(3) -0.0602(5) 0.3291(2) 0.0636(14) Uani 1 1 d . . .
C23 C 0.4952(3) -0.0687(6) 0.3675(3) 0.0856(19) Uani 1 1 d . A .
H23 H 0.4795 -0.1490 0.3777 0.103 Uiso 1 1 calc R . .
C24 C 0.4686(3) 0.0379(7) 0.3900(2) 0.0847(18) Uani 1 1 d . . .
H24 H 0.4352 0.0319 0.4159 0.102 Uiso 1 1 calc R A .
C25 C 0.4927(3) 0.1577(5) 0.3733(2) 0.0665(14) Uani 1 1 d . A .
H25 H 0.4741 0.2312 0.3883 0.080 Uiso 1 1 calc R . .
C26 C 0.6234(3) -0.1551(5) 0.2666(3) 0.0795(17) Uani 1 1 d . . .
H26 H 0.6417 -0.2279 0.2506 0.095 Uiso 1 1 calc R A .
C27 C 0.5766(3) -0.1691(5) 0.3044(3) 0.0795(18) Uani 1 1 d . A .
H27 H 0.5636 -0.2511 0.3148 0.095 Uiso 1 1 calc R . .


_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
Cd1 O4 2.220(3) 2_655 ?
Cd1 O1 2.267(6) . ?
Cd1 O3 2.271(4) . ?
Cd1 O2' 2.337(14) . ?
Cd1 N2 2.373(4) . ?
Cd1 O1' 2.394(18) . ?
Cd1 N1 2.405(3) . ?
Cd1 O2 2.441(5) . ?
Cd1 C1 2.718(4) . ?
N1 C16 1.329(5) . ?
N1 C20 1.350(5) . ?
N2 C25 1.325(6) . ?
N2 C21 1.355(5) . ?
O1 C1 1.209(7) . ?
O2 C1 1.267(7) . ?
O1' C1 1.218(17) . ?
O2' C1 1.199(18) . ?
O3 C8 1.226(5) . ?
O4 C8 1.240(5) . ?
O4 Cd1 2.220(3) 2_655 ?
O5 C3 1.364(5) 3_455 ?
O5 C15 1.399(5) . ?
C1 C2 1.509(5) . ?
C2 C7 1.375(6) . ?
C2 C3 1.388(6) . ?
C3 O5 1.364(5) 3_545 ?
C3 C4 1.392(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.509(6) . ?
C9 C14 1.375(6) . ?
C9 C10 1.390(6) . ?
C10 C11 1.387(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 C15 1.506(6) . ?
C13 C14 1.373(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(6) . ?
C19 C26 1.429(7) . ?
C20 C21 1.432(6) . ?
C21 C22 1.412(6) . ?
C22 C23 1.398(8) . ?
C22 C27 1.427(7) . ?
C23 C24 1.351(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.333(7) . ?
C26 H26 0.9300 . ?
C27 H27 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
O4 Cd1 O1 108.8(3) 2_655 . ?
O4 Cd1 O3 105.76(13) 2_655 . ?
O1 Cd1 O3 122.2(3) . . ?
O4 Cd1 O2' 113.7(11) 2_655 . ?
O1 Cd1 O2' 43.8(5) . . ?
O3 Cd1 O2' 80.3(4) . . ?
O4 Cd1 N2 150.08(12) 2_655 . ?
O1 Cd1 N2 92.3(3) . . ?
O3 Cd1 N2 78.64(13) . . ?
O2' Cd1 N2 96.2(11) . . ?
O4 Cd1 O1' 87.1(9) 2_655 . ?
O1 Cd1 O1' 21.7(6) . . ?
O3 Cd1 O1' 131.4(5) . . ?
O2' Cd1 O1' 52.2(6) . . ?
N2 Cd1 O1' 112.5(10) . . ?
O4 Cd1 N1 87.33(13) 2_655 . ?
O1 Cd1 N1 95.4(2) . . ?
O3 Cd1 N1 131.25(12) . . ?
O2' Cd1 N1 137.4(8) . . ?
N2 Cd1 N1 69.27(13) . . ?
O1' Cd1 N1 95.2(6) . . ?
O4 Cd1 O2 83.9(3) 2_655 . ?
O1 Cd1 O2 53.85(19) . . ?
O3 Cd1 O2 86.4(2) . . ?
O2' Cd1 O2 29.8(8) . . ?
N2 Cd1 O2 126.0(3) . . ?
O1' Cd1 O2 47.8(6) . . ?
N1 Cd1 O2 142.3(2) . . ?
O4 Cd1 C1 98.46(13) 2_655 . ?
O1 Cd1 C1 26.13(17) . . ?
O3 Cd1 C1 104.92(14) . . ?
O2' Cd1 C1 26.1(4) . . ?
N2 Cd1 C1 109.11(13) . . ?
O1' Cd1 C1 26.6(4) . . ?
N1 Cd1 C1 119.57(13) . . ?
O2 Cd1 C1 27.77(16) . . ?
C16 N1 C20 117.6(4) . . ?
C16 N1 Cd1 125.7(3) . . ?
C20 N1 Cd1 116.7(3) . . ?
C25 N2 C21 118.7(4) . . ?
C25 N2 Cd1 124.1(4) . . ?
C21 N2 Cd1 117.2(3) . . ?
C1 O1 Cd1 98.2(4) . . ?
C1 O2 Cd1 88.4(4) . . ?
C1 O1' Cd1 91.7(10) . . ?
C1 O2' Cd1 95.0(9) . . ?
C8 O3 Cd1 154.8(3) . . ?
C8 O4 Cd1 110.5(3) . 2_655 ?
C3 O5 C15 120.2(3) 3_455 . ?
O2' C1 O1 91.0(13) . . ?
O2' C1 O1' 119.1(12) . . ?
O1 C1 O1' 42.8(14) . . ?
O2' C1 O2 59.9(16) . . ?
O1 C1 O2 119.4(5) . . ?
O1' C1 O2 104.2(13) . . ?
O2' C1 C2 117.3(8) . . ?
O1 C1 C2 122.9(5) . . ?
O1' C1 C2 121.1(9) . . ?
O2 C1 C2 117.7(4) . . ?
O2' C1 Cd1 58.9(7) . . ?
O1 C1 Cd1 55.7(3) . . ?
O1' C1 Cd1 61.7(9) . . ?
O2 C1 Cd1 63.9(3) . . ?
C2 C1 Cd1 175.1(3) . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 118.4(4) . . ?
C3 C2 C1 123.6(4) . . ?
O5 C3 C2 117.7(4) 3_545 . ?
O5 C3 C4 122.1(4) 3_545 . ?
C2 C3 C4 120.2(4) . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 122.2(5) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O3 C8 O4 123.9(5) . . ?
O3 C8 C9 119.8(5) . . ?
O4 C8 C9 116.3(4) . . ?
C14 C9 C10 118.3(4) . . ?
C14 C9 C8 119.4(4) . . ?
C10 C9 C8 122.2(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 118.6(4) . . ?
C11 C12 C15 121.2(4) . . ?
C13 C12 C15 120.2(4) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O5 C15 C12 106.8(3) . . ?
O5 C15 H15A 110.4 . . ?
C12 C15 H15A 110.4 . . ?
O5 C15 H15B 110.4 . . ?
C12 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
N1 C16 C17 123.9(5) . . ?
N1 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C18 C17 C16 118.0(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 117.5(5) . . ?
C18 C19 C26 123.6(6) . . ?
C20 C19 C26 118.9(5) . . ?
N1 C20 C19 122.3(4) . . ?
N1 C20 C21 118.0(4) . . ?
C19 C20 C21 119.7(4) . . ?
N2 C21 C22 121.9(5) . . ?
N2 C21 C20 118.7(4) . . ?
C22 C21 C20 119.4(5) . . ?
C23 C22 C21 117.1(6) . . ?
C23 C22 C27 123.7(5) . . ?
C21 C22 C27 119.2(5) . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 118.3(5) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N2 C25 C24 123.0(5) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C27 C26 C19 121.7(6) . . ?
C27 C26 H26 119.1 . . ?
C19 C26 H26 119.1 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 N1 C16 17.2(3) 2_655 . . . ?
O1 Cd1 N1 C16 -91.4(4) . . . . ?
O3 Cd1 N1 C16 126.0(3) . . . . ?
O2' Cd1 N1 C16 -105.7(13) . . . . ?
N2 Cd1 N1 C16 178.2(4) . . . . ?
O1' Cd1 N1 C16 -69.6(9) . . . . ?
O2 Cd1 N1 C16 -59.3(6) . . . . ?
C1 Cd1 N1 C16 -81.0(3) . . . . ?
O4 Cd1 N1 C20 -164.2(3) 2_655 . . . ?
O1 Cd1 N1 C20 87.2(4) . . . . ?
O3 Cd1 N1 C20 -55.5(3) . . . . ?
O2' Cd1 N1 C20 72.9(13) . . . . ?
N2 Cd1 N1 C20 -3.2(3) . . . . ?
O1' Cd1 N1 C20 108.9(9) . . . . ?
O2 Cd1 N1 C20 119.3(5) . . . . ?
C1 Cd1 N1 C20 97.6(3) . . . . ?
O4 Cd1 N2 C25 -138.3(3) 2_655 . . . ?
O1 Cd1 N2 C25 86.0(4) . . . . ?
O3 Cd1 N2 C25 -36.4(3) . . . . ?
O2' Cd1 N2 C25 42.3(6) . . . . ?
O1' Cd1 N2 C25 93.9(6) . . . . ?
N1 Cd1 N2 C25 -179.1(4) . . . . ?
O2 Cd1 N2 C25 40.5(4) . . . . ?
C1 Cd1 N2 C25 65.6(4) . . . . ?
O4 Cd1 N2 C21 44.1(4) 2_655 . . . ?
O1 Cd1 N2 C21 -91.6(4) . . . . ?
O3 Cd1 N2 C21 146.0(3) . . . . ?
O2' Cd1 N2 C21 -135.3(6) . . . . ?
O1' Cd1 N2 C21 -83.7(5) . . . . ?
N1 Cd1 N2 C21 3.3(3) . . . . ?
O2 Cd1 N2 C21 -137.1(3) . . . . ?
C1 Cd1 N2 C21 -112.0(3) . . . . ?
O4 Cd1 O1 C1 70.1(8) 2_655 . . . ?
O3 Cd1 O1 C1 -53.6(9) . . . . ?
O2' Cd1 O1 C1 -34.9(12) . . . . ?
N2 Cd1 O1 C1 -131.6(8) . . . . ?
O1' Cd1 O1 C1 68.4(16) . . . . ?
N1 Cd1 O1 C1 159.1(7) . . . . ?
O2 Cd1 O1 C1 2.8(4) . . . . ?
O4 Cd1 O2 C1 -121.3(7) 2_655 . . . ?
O1 Cd1 O2 C1 -2.7(4) . . . . ?
O3 Cd1 O2 C1 132.4(7) . . . . ?
O2' Cd1 O2 C1 55.7(8) . . . . ?
N2 Cd1 O2 C1 59.3(8) . . . . ?
O1' Cd1 O2 C1 -29.6(9) . . . . ?
N1 Cd1 O2 C1 -43.6(11) . . . . ?
O4 Cd1 O1' C1 115(2) 2_655 . . . ?
O1 Cd1 O1' C1 -66.2(12) . . . . ?
O3 Cd1 O1' C1 7(3) . . . . ?
O2' Cd1 O1' C1 -7.8(10) . . . . ?
N2 Cd1 O1' C1 -88(2) . . . . ?
N1 Cd1 O1' C1 -157.6(19) . . . . ?
O2 Cd1 O1' C1 31.0(10) . . . . ?
O4 Cd1 O2' C1 -58(2) 2_655 . . . ?
O1 Cd1 O2' C1 35.0(10) . . . . ?
O3 Cd1 O2' C1 -161(2) . . . . ?
N2 Cd1 O2' C1 122(2) . . . . ?
O1' Cd1 O2' C1 8.0(10) . . . . ?
N1 Cd1 O2' C1 56(3) . . . . ?
O2 Cd1 O2' C1 -61.2(16) . . . . ?
O4 Cd1 O3 C8 -20.4(9) 2_655 . . . ?
O1 Cd1 O3 C8 104.6(9) . . . . ?
O2' Cd1 O3 C8 91.6(14) . . . . ?
N2 Cd1 O3 C8 -169.9(8) . . . . ?
O1' Cd1 O3 C8 79.9(15) . . . . ?
N1 Cd1 O3 C8 -121.0(8) . . . . ?
O2 Cd1 O3 C8 62.3(9) . . . . ?
C1 Cd1 O3 C8 83.1(8) . . . . ?
Cd1 O2' C1 O1 -48.0(11) . . . . ?
Cd1 O2' C1 O1' -14.2(18) . . . . ?
Cd1 O2' C1 O2 75.8(10) . . . . ?
Cd1 O2' C1 C2 -176.4(4) . . . . ?
Cd1 O1 C1 O2' 50.5(13) . . . . ?
Cd1 O1 C1 O1' -83.8(14) . . . . ?
Cd1 O1 C1 O2 -5.0(8) . . . . ?
Cd1 O1 C1 C2 174.3(4) . . . . ?
Cd1 O1' C1 O2' 13.9(17) . . . . ?
Cd1 O1' C1 O1 68.8(12) . . . . ?
Cd1 O1' C1 O2 -49.3(11) . . . . ?
Cd1 O1' C1 C2 175.3(4) . . . . ?
Cd1 O2 C1 O2' -67.7(9) . . . . ?
Cd1 O2 C1 O1 4.6(7) . . . . ?
Cd1 O2 C1 O1' 48.0(14) . . . . ?
Cd1 O2 C1 C2 -174.8(4) . . . . ?
O4 Cd1 C1 O2' 128(2) 2_655 . . . ?
O1 Cd1 C1 O2' -116(2) . . . . ?
O3 Cd1 C1 O2' 19(2) . . . . ?
N2 Cd1 C1 O2' -64(2) . . . . ?
O1' Cd1 C1 O2' -165.9(18) . . . . ?
N1 Cd1 C1 O2' -140(2) . . . . ?
O2 Cd1 C1 O2' 69.1(19) . . . . ?
O4 Cd1 C1 O1 -115.9(8) 2_655 . . . ?
O3 Cd1 C1 O1 135.2(8) . . . . ?
O2' Cd1 C1 O1 116(2) . . . . ?
N2 Cd1 C1 O1 52.3(8) . . . . ?
O1' Cd1 C1 O1 -50.1(15) . . . . ?
N1 Cd1 C1 O1 -24.2(9) . . . . ?
O2 Cd1 C1 O1 -175.1(8) . . . . ?
O4 Cd1 C1 O1' -66(2) 2_655 . . . ?
O1 Cd1 C1 O1' 50.1(15) . . . . ?
O3 Cd1 C1 O1' -175(2) . . . . ?
O2' Cd1 C1 O1' 165.9(18) . . . . ?
N2 Cd1 C1 O1' 102(2) . . . . ?
N1 Cd1 C1 O1' 26(2) . . . . ?
O2 Cd1 C1 O1' -125.1(18) . . . . ?
O4 Cd1 C1 O2 59.2(8) 2_655 . . . ?
O1 Cd1 C1 O2 175.1(8) . . . . ?
O3 Cd1 C1 O2 -49.7(8) . . . . ?
O2' Cd1 C1 O2 -69.1(19) . . . . ?
N2 Cd1 C1 O2 -132.6(8) . . . . ?
O1' Cd1 C1 O2 125.1(18) . . . . ?
N1 Cd1 C1 O2 151.0(8) . . . . ?
O4 Cd1 C1 C2 169(4) 2_655 . . . ?
O1 Cd1 C1 C2 -75(4) . . . . ?
O3 Cd1 C1 C2 60(4) . . . . ?
O2' Cd1 C1 C2 41(5) . . . . ?
N2 Cd1 C1 C2 -23(4) . . . . ?
O1' Cd1 C1 C2 -125(5) . . . . ?
N1 Cd1 C1 C2 -99(4) . . . . ?
O2 Cd1 C1 C2 110(4) . . . . ?
O2' C1 C2 C7 -39(2) . . . . ?
O1 C1 C2 C7 -149.5(9) . . . . ?
O1' C1 C2 C7 160(2) . . . . ?
O2 C1 C2 C7 29.8(10) . . . . ?
Cd1 C1 C2 C7 -78(4) . . . . ?
O2' C1 C2 C3 141(2) . . . . ?
O1 C1 C2 C3 29.9(11) . . . . ?
O1' C1 C2 C3 -21(2) . . . . ?
O2 C1 C2 C3 -150.7(9) . . . . ?
Cd1 C1 C2 C3 102(4) . . . . ?
C7 C2 C3 O5 -175.1(4) . . . 3_545 ?
C1 C2 C3 O5 5.5(7) . . . 3_545 ?
C7 C2 C3 C4 1.5(7) . . . . ?
C1 C2 C3 C4 -177.9(4) . . . . ?
O5 C3 C4 C5 175.3(5) 3_545 . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 C2 0.7(8) . . . . ?
C3 C2 C7 C6 -1.3(7) . . . . ?
C1 C2 C7 C6 178.1(5) . . . . ?
Cd1 O3 C8 O4 83.5(9) . . . . ?
Cd1 O3 C8 C9 -97.5(8) . . . . ?
Cd1 O4 C8 O3 1.3(6) 2_655 . . . ?
Cd1 O4 C8 C9 -177.7(3) 2_655 . . . ?
O3 C8 C9 C14 -165.7(4) . . . . ?
O4 C8 C9 C14 13.4(6) . . . . ?
O3 C8 C9 C10 15.2(6) . . . . ?
O4 C8 C9 C10 -165.7(4) . . . . ?
C14 C9 C10 C11 -4.1(6) . . . . ?
C8 C9 C10 C11 175.1(4) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C13 2.4(6) . . . . ?
C10 C11 C12 C15 -176.0(4) . . . . ?
C11 C12 C13 C14 -2.6(6) . . . . ?
C15 C12 C13 C14 175.9(4) . . . . ?
C12 C13 C14 C9 -0.7(7) . . . . ?
C10 C9 C14 C13 4.0(6) . . . . ?
C8 C9 C14 C13 -175.2(4) . . . . ?
C3 O5 C15 C12 168.1(4) 3_455 . . . ?
C11 C12 C15 O5 153.2(4) . . . . ?
C13 C12 C15 O5 -25.2(6) . . . . ?
C20 N1 C16 C17 -0.7(6) . . . . ?
Cd1 N1 C16 C17 177.9(3) . . . . ?
N1 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C17 C18 C19 C26 179.5(4) . . . . ?
C16 N1 C20 C19 0.4(6) . . . . ?
Cd1 N1 C20 C19 -178.3(3) . . . . ?
C16 N1 C20 C21 -178.4(4) . . . . ?
Cd1 N1 C20 C21 2.8(5) . . . . ?
C18 C19 C20 N1 0.3(6) . . . . ?
C26 C19 C20 N1 -179.9(4) . . . . ?
C18 C19 C20 C21 179.1(4) . . . . ?
C26 C19 C20 C21 -1.1(6) . . . . ?
C25 N2 C21 C22 0.1(6) . . . . ?
Cd1 N2 C21 C22 177.9(3) . . . . ?
C25 N2 C21 C20 179.0(4) . . . . ?
Cd1 N2 C21 C20 -3.3(5) . . . . ?
N1 C20 C21 N2 0.2(6) . . . . ?
C19 C20 C21 N2 -178.6(4) . . . . ?
N1 C20 C21 C22 179.1(3) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
N2 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C22 C23 -178.8(4) . . . . ?
N2 C21 C22 C27 -179.9(4) . . . . ?
C20 C21 C22 C27 1.3(6) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C27 C22 C23 C24 179.4(5) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C21 N2 C25 C24 0.2(6) . . . . ?
Cd1 N2 C25 C24 -177.4(3) . . . . ?
C23 C24 C25 N2 -0.6(8) . . . . ?
C18 C19 C26 C27 -179.9(5) . . . . ?
C20 C19 C26 C27 0.3(7) . . . . ?
C19 C26 C27 C22 1.3(8) . . . . ?
C23 C22 C27 C26 178.0(5) . . . . ?
C21 C22 C27 C26 -2.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 967262'
#######################################################################
#
#                 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_121207d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 Mn N2 O7'
_chemical_formula_weight         517.39

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   35.130(3)
_cell_length_b                   7.3946(3)
_cell_length_c                   19.1657(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.809(2)
_cell_angle_gamma                90.00
_cell_volume                     4684.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1052
_cell_measurement_theta_min      2.7159
_cell_measurement_theta_max      27.4708

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_process_details   sadabs

_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            7780
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4138
_reflns_number_gt                2562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0246P)²+1.6061P] 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         4138
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Mn1 Mn 0.59001(2) 0.26791(7) 0.64803(3) 0.0315(2) Uani 1 1 d . . .
N1 N 0.56196(11) 0.3311(4) 0.52463(19) 0.0332(9) Uani 1 1 d . . .
N2 N 0.52411(11) 0.1836(4) 0.60887(19) 0.0357(9) Uani 1 1 d . . .
O1 O 0.64251(8) 0.4231(3) 0.65270(16) 0.0386(8) Uani 1 1 d . . .
O2 O 0.62107(9) 0.7063(3) 0.65179(17) 0.0438(8) Uani 1 1 d . . .
O3 O 0.60377(10) -0.1191(3) 0.24814(16) 0.0448(9) Uani 1 1 d . . .
O4 O 0.62325(10) -0.3391(4) 0.33231(16) 0.0504(9) Uani 1 1 d . . .
O5 O 0.68972(9) 0.4528(4) 0.55997(18) 0.0499(9) Uani 1 1 d . . .
O6 O 0.57449(9) 0.5015(4) 0.71026(18) 0.0404(8) Uani 1 1 d . . .
H6A H 0.5889 0.5794 0.6981 0.056(17) Uiso 1 1 d R . .
H6B H 0.5884 0.4616 0.7529 0.12(3) Uiso 1 1 d R . .
O7 O 0.62205(11) 0.0519(4) 0.61051(17) 0.0472(9) Uani 1 1 d . . .
H7A H 0.6253 -0.0585 0.6236 0.055(15) Uiso 1 1 d R . .
H7B H 0.6445 0.1082 0.6244 0.16(3) Uiso 1 1 d R . .
C1 C 0.64745(13) 0.5915(6) 0.6509(2) 0.0314(11) Uani 1 1 d . . .
C2 C 0.68761(13) 0.6607(5) 0.6517(2) 0.0288(10) Uani 1 1 d . . .
C3 C 0.70910(13) 0.5851(5) 0.6105(2) 0.0350(11) Uani 1 1 d . . .
C4 C 0.74734(14) 0.6457(6) 0.6173(3) 0.0501(13) Uani 1 1 d . . .
H4 H 0.7612 0.5943 0.5887 0.060 Uiso 1 1 calc R . .
C5 C 0.76501(15) 0.7835(6) 0.6668(3) 0.0568(15) Uani 1 1 d . . .
H5 H 0.7911 0.8220 0.6727 0.068 Uiso 1 1 calc R . .
C6 C 0.74383(15) 0.8629(6) 0.7071(3) 0.0502(14) Uani 1 1 d . . .
H6 H 0.7553 0.9578 0.7392 0.060 Uiso 1 1 calc R . .
C7 C 0.70565(14) 0.8019(5) 0.7001(2) 0.0387(12) Uani 1 1 d . . .
H7 H 0.6916 0.8556 0.7280 0.046 Uiso 1 1 calc R . .
C8 C 0.62185(13) -0.1782(6) 0.3133(2) 0.0341(11) Uani 1 1 d . . .
C9 C 0.64410(12) -0.0402(5) 0.3712(2) 0.0307(10) Uani 1 1 d . . .
C10 C 0.66381(13) -0.0919(6) 0.4432(2) 0.0402(12) Uani 1 1 d . . .
H10 H 0.6629 -0.2120 0.4570 0.048 Uiso 1 1 calc R . .
C11 C 0.68502(14) 0.0340(7) 0.4955(3) 0.0510(13) Uani 1 1 d . . .
H11 H 0.6981 -0.0022 0.5442 0.061 Uiso 1 1 calc R . .
C12 C 0.68701(14) 0.2134(7) 0.4759(3) 0.0547(15) Uani 1 1 d . . .
C13 C 0.66663(15) 0.2639(6) 0.4046(3) 0.0611(16) Uani 1 1 d . . .
H13 H 0.6670 0.3845 0.3911 0.073 Uiso 1 1 calc R . .
C14 C 0.64535(13) 0.1393(5) 0.3519(3) 0.0444(13) Uani 1 1 d . . .
H14 H 0.6319 0.1764 0.3035 0.053 Uiso 1 1 calc R . .
C15 C 0.71295(16) 0.3487(7) 0.5300(3) 0.085(2) Uani 1 1 d . . .
H15A H 0.7336 0.2858 0.5693 0.102 Uiso 1 1 calc R . .
H15B H 0.7264 0.4263 0.5047 0.102 Uiso 1 1 calc R . .
C16 C 0.58339(15) 0.3927(6) 0.4831(3) 0.0455(13) Uani 1 1 d . . .
H16 H 0.6110 0.4128 0.5060 0.055 Uiso 1 1 calc R . .
C17 C 0.56632(17) 0.4275(6) 0.4082(3) 0.0526(14) Uani 1 1 d . . .
H17 H 0.5820 0.4691 0.3810 0.063 Uiso 1 1 calc R . .
C18 C 0.52560(17) 0.3988(6) 0.3750(3) 0.0540(15) Uani 1 1 d . . .
H18 H 0.5129 0.4244 0.3250 0.065 Uiso 1 1 calc R . .
C19 C 0.50386(15) 0.3321(5) 0.4166(3) 0.0449(13) Uani 1 1 d . . .
H19 H 0.4763 0.3105 0.3944 0.054 Uiso 1 1 calc R . .
C20 C 0.52238(13) 0.2965(5) 0.4907(2) 0.0324(11) Uani 1 1 d . . .
C21 C 0.50093(13) 0.2193(5) 0.5384(2) 0.0315(10) Uani 1 1 d . . .
C22 C 0.46014(14) 0.1811(6) 0.5128(3) 0.0445(13) Uani 1 1 d . . .
H22 H 0.4448 0.2042 0.4635 0.053 Uiso 1 1 calc R . .
C23 C 0.44202(15) 0.1090(6) 0.5599(3) 0.0531(14) Uani 1 1 d . . .
H23 H 0.4145 0.0833 0.5430 0.064 Uiso 1 1 calc R . .
C24 C 0.46526(16) 0.0757(6) 0.6321(3) 0.0582(15) Uani 1 1 d . . .
H24 H 0.4539 0.0283 0.6656 0.070 Uiso 1 1 calc R . .
C25 C 0.50611(16) 0.1149(6) 0.6537(3) 0.0519(14) Uani 1 1 d . . .
H25 H 0.5220 0.0918 0.7027 0.062 Uiso 1 1 calc R . .


_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 O3 2.121(3) 6_556 ?
Mn1 O1 2.148(3) . ?
Mn1 O7 2.210(3) . ?
Mn1 N2 2.266(4) . ?
Mn1 O6 2.268(3) . ?
Mn1 N1 2.281(3) . ?
N1 C20 1.345(5) . ?
N1 C16 1.347(5) . ?
N2 C25 1.329(5) . ?
N2 C21 1.346(5) . ?
O1 C1 1.259(4) . ?
O2 C1 1.261(4) . ?
O3 C8 1.271(5) . ?
O3 Mn1 2.121(3) 6 ?
O4 C8 1.240(4) . ?
O5 C15 1.381(5) . ?
O5 C3 1.383(4) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
C1 C2 1.496(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.397(5) . ?
C3 C4 1.380(6) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.515(5) . ?
C9 C10 1.373(5) . ?
C9 C14 1.382(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(7) . ?
C12 C15 1.505(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.482(6) . ?
C21 C22 1.377(6) . ?
C22 C23 1.377(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9300 . ?
C25 H25 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
O3 Mn1 O1 108.08(12) 6_556 . ?
O3 Mn1 O7 86.23(11) 6_556 . ?
O1 Mn1 O7 82.82(12) . . ?
O3 Mn1 N2 92.91(12) 6_556 . ?
O1 Mn1 N2 158.01(11) . . ?
O7 Mn1 N2 105.62(13) . . ?
O3 Mn1 O6 86.62(12) 6_556 . ?
O1 Mn1 O6 85.83(11) . . ?
O7 Mn1 O6 164.00(12) . . ?
N2 Mn1 O6 89.03(12) . . ?
O3 Mn1 N1 158.47(11) 6_556 . ?
O1 Mn1 N1 89.83(12) . . ?
O7 Mn1 N1 84.23(11) . . ?
N2 Mn1 N1 71.28(13) . . ?
O6 Mn1 N1 107.03(12) . . ?
C20 N1 C16 118.2(4) . . ?
C20 N1 Mn1 118.3(3) . . ?
C16 N1 Mn1 123.4(3) . . ?
C25 N2 C21 117.7(4) . . ?
C25 N2 Mn1 123.2(3) . . ?
C21 N2 Mn1 118.8(3) . . ?
C1 O1 Mn1 130.7(3) . . ?
C8 O3 Mn1 126.5(3) . 6 ?
C15 O5 C3 117.8(4) . . ?
Mn1 O6 H6A 95.8 . . ?
Mn1 O6 H6B 94.6 . . ?
H6A O6 H6B 107.3 . . ?
Mn1 O7 H7A 129.1 . . ?
Mn1 O7 H7B 93.7 . . ?
H7A O7 H7B 111.1 . . ?
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 118.4(4) . . ?
O2 C1 C2 117.7(3) . . ?
C3 C2 C7 118.0(4) . . ?
C3 C2 C1 123.5(3) . . ?
C7 C2 C1 118.4(4) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 O5 121.9(4) . . ?
C2 C3 O5 116.9(4) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O4 C8 O3 125.1(4) . . ?
O4 C8 C9 118.2(4) . . ?
O3 C8 C9 116.7(4) . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 C8 120.5(4) . . ?
C14 C9 C8 120.5(4) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 C15 119.8(5) . . ?
C11 C12 C15 121.7(5) . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 120.2(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O5 C15 C12 110.6(4) . . ?
O5 C15 H15A 109.5 . . ?
C12 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N1 C16 C17 123.0(5) . . ?
N1 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 118.1(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N1 C20 C19 120.9(4) . . ?
N1 C20 C21 115.7(4) . . ?
C19 C20 C21 123.4(4) . . ?
N2 C21 C22 121.4(4) . . ?
N2 C21 C20 115.7(4) . . ?
C22 C21 C20 123.0(4) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 117.9(5) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
N2 C25 C24 124.0(5) . . ?
N2 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 N1 C20 46.6(5) 6_556 . . . ?
O1 Mn1 N1 C20 -166.4(3) . . . . ?
O7 Mn1 N1 C20 110.8(3) . . . . ?
N2 Mn1 N1 C20 2.1(3) . . . . ?
O6 Mn1 N1 C20 -80.9(3) . . . . ?
O3 Mn1 N1 C16 -129.9(4) 6_556 . . . ?
O1 Mn1 N1 C16 17.0(3) . . . . ?
O7 Mn1 N1 C16 -65.8(3) . . . . ?
N2 Mn1 N1 C16 -174.5(3) . . . . ?
O6 Mn1 N1 C16 102.6(3) . . . . ?
O3 Mn1 N2 C25 17.0(3) 6_556 . . . ?
O1 Mn1 N2 C25 -145.9(3) . . . . ?
O7 Mn1 N2 C25 103.9(3) . . . . ?
O6 Mn1 N2 C25 -69.6(3) . . . . ?
N1 Mn1 N2 C25 -177.9(4) . . . . ?
O3 Mn1 N2 C21 -169.2(3) 6_556 . . . ?
O1 Mn1 N2 C21 27.9(5) . . . . ?
O7 Mn1 N2 C21 -82.3(3) . . . . ?
O6 Mn1 N2 C21 104.2(3) . . . . ?
N1 Mn1 N2 C21 -4.2(3) . . . . ?
O3 Mn1 O1 C1 -118.5(3) 6_556 . . . ?
O7 Mn1 O1 C1 157.9(4) . . . . ?
N2 Mn1 O1 C1 43.5(5) . . . . ?
O6 Mn1 O1 C1 -33.4(4) . . . . ?
N1 Mn1 O1 C1 73.6(4) . . . . ?
Mn1 O1 C1 O2 6.1(6) . . . . ?
Mn1 O1 C1 C2 -177.2(3) . . . . ?
O1 C1 C2 C3 42.5(6) . . . . ?
O2 C1 C2 C3 -140.5(4) . . . . ?
O1 C1 C2 C7 -133.2(4) . . . . ?
O2 C1 C2 C7 43.7(5) . . . . ?
C7 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C4 -175.2(4) . . . . ?
C7 C2 C3 O5 -176.4(3) . . . . ?
C1 C2 C3 O5 7.8(6) . . . . ?
C15 O5 C3 C4 16.6(7) . . . . ?
C15 O5 C3 C2 -166.4(5) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
O5 C3 C4 C5 177.6(4) . . . . ?
C3 C4 C5 C6 -2.1(7) . . . . ?
C4 C5 C6 C7 2.0(8) . . . . ?
C5 C6 C7 C2 -0.7(7) . . . . ?
C3 C2 C7 C6 -0.6(6) . . . . ?
C1 C2 C7 C6 175.4(4) . . . . ?
Mn1 O3 C8 O4 -24.1(7) 6 . . . ?
Mn1 O3 C8 C9 154.4(3) 6 . . . ?
O4 C8 C9 C10 -2.6(7) . . . . ?
O3 C8 C9 C10 178.8(4) . . . . ?
O4 C8 C9 C14 176.5(4) . . . . ?
O3 C8 C9 C14 -2.1(6) . . . . ?
C14 C9 C10 C11 -0.8(7) . . . . ?
C8 C9 C10 C11 178.3(4) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 C13 1.9(8) . . . . ?
C10 C11 C12 C15 -174.3(5) . . . . ?
C11 C12 C13 C14 -1.9(8) . . . . ?
C15 C12 C13 C14 174.3(5) . . . . ?
C10 C9 C14 C13 0.8(7) . . . . ?
C8 C9 C14 C13 -178.3(4) . . . . ?
C12 C13 C14 C9 0.6(8) . . . . ?
C3 O5 C15 C12 -179.6(4) . . . . ?
C13 C12 C15 O5 83.4(7) . . . . ?
C11 C12 C15 O5 -100.5(6) . . . . ?
C20 N1 C16 C17 2.2(6) . . . . ?
Mn1 N1 C16 C17 178.8(3) . . . . ?
N1 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C19 -2.0(7) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C16 N1 C20 C19 -3.4(6) . . . . ?
Mn1 N1 C20 C19 179.9(3) . . . . ?
C16 N1 C20 C21 176.7(3) . . . . ?
Mn1 N1 C20 C21 -0.1(4) . . . . ?
C18 C19 C20 N1 1.8(7) . . . . ?
C18 C19 C20 C21 -178.2(4) . . . . ?
C25 N2 C21 C22 -1.9(6) . . . . ?
Mn1 N2 C21 C22 -176.0(3) . . . . ?
C25 N2 C21 C20 179.7(4) . . . . ?
Mn1 N2 C21 C20 5.6(4) . . . . ?
N1 C20 C21 N2 -3.6(5) . . . . ?
C19 C20 C21 N2 176.4(4) . . . . ?
N1 C20 C21 C22 178.1(4) . . . . ?
C19 C20 C21 C22 -1.9(6) . . . . ?
N2 C21 C22 C23 1.6(6) . . . . ?
C20 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C21 N2 C25 C24 1.0(7) . . . . ?
Mn1 N2 C25 C24 174.8(4) . . . . ?
C23 C24 C25 N2 0.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 967263'
#######################################################################
#
#                 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.
# 
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#  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_121124c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 Co N2 O7'
_chemical_formula_weight         521.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   35.083(3)
_cell_length_b                   7.2940(5)
_cell_length_c                   19.1329(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.888(2)
_cell_angle_gamma                90.00
_cell_volume                     4604.0(6)
_cell_formula_units_Z            8
_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          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_process_details   sadabs

_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_reflns_number            11102
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1180
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4059
_reflns_number_gt                2286
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0540P)²+0.0000P] 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         4059
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.089465(18) 0.23400(8) 0.14310(3) 0.0319(2) Uani 1 1 d . . .
N1 N 0.06432(11) 0.1654(5) 0.0275(2) 0.0323(9) Uani 1 1 d . . .
N2 N 0.02769(11) 0.3194(5) 0.1107(2) 0.0381(10) Uani 1 1 d . . .
O1 O 0.14169(8) 0.0862(4) 0.15302(18) 0.0345(8) Uani 1 1 d . . .
O2 O 0.11959(9) -0.2018(4) 0.1486(2) 0.0438(9) Uani 1 1 d . . .
O3 O 0.10719(10) 0.6217(4) -0.25930(18) 0.0434(9) Uani 1 1 d . . .
O4 O 0.12019(11) 0.8419(5) -0.17464(19) 0.0551(10) Uani 1 1 d . . .
O5 O 0.18954(9) 0.0572(5) 0.0604(2) 0.0489(10) Uani 1 1 d . . .
O6 O 0.11899(10) 0.4479(5) 0.10351(18) 0.0431(9) Uani 1 1 d . . .
H6A H 0.1237 0.5544 0.1226 0.029(14) Uiso 1 1 d R . .
H6B H 0.1398 0.3811 0.1223 0.20(5) Uiso 1 1 d R . .
O7 O 0.07202(9) 0.0076(5) 0.2006(2) 0.0411(9) Uani 1 1 d . . .
H7A H 0.0838 -0.0839 0.1892 0.12(3) Uiso 1 1 d R . .
H7B H 0.0869 0.0513 0.2421 0.15(4) Uiso 1 1 d R . .
C1 C 0.14617(13) -0.0841(6) 0.1500(3) 0.0313(12) Uani 1 1 d . . .
C2 C 0.18665(13) -0.1558(6) 0.1516(2) 0.0282(11) Uani 1 1 d . . .
C3 C 0.20845(13) -0.0773(6) 0.1101(3) 0.0355(12) Uani 1 1 d . . .
C4 C 0.24725(14) -0.1404(7) 0.1192(3) 0.0490(15) Uani 1 1 d . . .
H4 H 0.2619 -0.0859 0.0924 0.059 Uiso 1 1 calc R . .
C5 C 0.26418(15) -0.2815(7) 0.1669(3) 0.0542(16) Uani 1 1 d . . .
H5 H 0.2903 -0.3216 0.1728 0.065 Uiso 1 1 calc R . .
C6 C 0.24237(15) -0.3641(7) 0.2063(3) 0.0512(15) Uani 1 1 d . . .
H6 H 0.2534 -0.4611 0.2384 0.061 Uiso 1 1 calc R . .
C7 C 0.20391(14) -0.3006(6) 0.1975(3) 0.0403(13) Uani 1 1 d . . .
H7 H 0.1892 -0.3578 0.2235 0.048 Uiso 1 1 calc R . .
C8 C 0.12176(13) 0.6803(7) -0.1938(3) 0.0337(12) Uani 1 1 d . . .
C9 C 0.14361(12) 0.5445(7) -0.1341(3) 0.0312(12) Uani 1 1 d . . .
C10 C 0.16217(14) 0.5990(7) -0.0612(3) 0.0397(13) Uani 1 1 d . . .
H10 H 0.1606 0.7207 -0.0480 0.048 Uiso 1 1 calc R . .
C11 C 0.18320(15) 0.4729(9) -0.0074(3) 0.0519(15) Uani 1 1 d . . .
H11 H 0.1951 0.5097 0.0418 0.062 Uiso 1 1 calc R . .
C12 C 0.18643(15) 0.2926(8) -0.0272(3) 0.0512(16) Uani 1 1 d . . .
C13 C 0.16730(16) 0.2381(7) -0.0986(3) 0.0532(15) Uani 1 1 d . . .
H13 H 0.1688 0.1161 -0.1116 0.064 Uiso 1 1 calc R . .
C14 C 0.14563(14) 0.3620(7) -0.1521(3) 0.0432(13) Uani 1 1 d . . .
H14 H 0.1323 0.3223 -0.2005 0.052 Uiso 1 1 calc R . .
C15 C 0.21284(17) 0.1610(9) 0.0292(4) 0.078(2) Uani 1 1 d . . .
H15A H 0.2267 0.0804 0.0054 0.094 Uiso 1 1 calc R . .
H15B H 0.2331 0.2287 0.0679 0.094 Uiso 1 1 calc R . .
C16 C 0.08563(15) 0.1044(7) -0.0143(3) 0.0412(13) Uani 1 1 d . . .
H16 H 0.1133 0.0841 0.0085 0.049 Uiso 1 1 calc R . .
C17 C 0.06842(18) 0.0705(7) -0.0896(3) 0.0522(15) Uani 1 1 d . . .
H17 H 0.0841 0.0290 -0.1170 0.063 Uiso 1 1 calc R . .
C18 C 0.02787(17) 0.0994(7) -0.1225(3) 0.0535(15) Uani 1 1 d . . .
H18 H 0.0153 0.0739 -0.1727 0.064 Uiso 1 1 calc R . .
C19 C 0.00556(16) 0.1661(7) -0.0816(3) 0.0471(14) Uani 1 1 d . . .
H19 H -0.0221 0.1876 -0.1040 0.057 Uiso 1 1 calc R . .
C20 C 0.02469(14) 0.2013(6) -0.0063(3) 0.0326(12) Uani 1 1 d . . .
C21 C 0.00373(13) 0.2798(6) 0.0410(3) 0.0330(12) Uani 1 1 d . . .
C22 C -0.03719(14) 0.3160(7) 0.0169(3) 0.0476(14) Uani 1 1 d . . .
H22 H -0.0531 0.2895 -0.0319 0.057 Uiso 1 1 calc R . .
C23 C -0.05465(17) 0.3913(8) 0.0645(4) 0.0596(17) Uani 1 1 d . . .
H23 H -0.0823 0.4167 0.0485 0.072 Uiso 1 1 calc R . .
C24 C -0.03086(17) 0.4278(8) 0.1354(4) 0.0612(17) Uani 1 1 d . . .
H24 H -0.0420 0.4770 0.1691 0.073 Uiso 1 1 calc R . .
C25 C 0.01018(17) 0.3908(8) 0.1569(3) 0.0593(17) Uani 1 1 d . . .
H25 H 0.0264 0.4165 0.2055 0.071 Uiso 1 1 calc R . .


_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 O3 2.047(3) 6_566 ?
Co1 O1 2.078(3) . ?
Co1 N2 2.134(4) . ?
Co1 N1 2.143(4) . ?
Co1 O6 2.148(3) . ?
Co1 O7 2.184(3) . ?
N1 C16 1.343(6) . ?
N1 C20 1.345(5) . ?
N2 C25 1.341(6) . ?
N2 C21 1.343(6) . ?
O1 C1 1.256(5) . ?
O2 C1 1.261(5) . ?
O3 C8 1.255(5) . ?
O3 Co1 2.047(3) 6_565 ?
O4 C8 1.242(5) . ?
O5 C3 1.370(5) . ?
O5 C15 1.389(6) . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
C1 C2 1.504(6) . ?
C2 C7 1.375(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.391(6) . ?
C4 C5 1.370(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.509(6) . ?
C9 C14 1.383(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.390(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(8) . ?
C12 C15 1.505(7) . ?
C13 C14 1.383(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.382(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.464(6) . ?
C21 C22 1.376(6) . ?
C22 C23 1.374(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9300 . ?
C25 H25 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
O3 Co1 O1 101.46(13) 6_566 . ?
O3 Co1 N2 94.48(14) 6_566 . ?
O1 Co1 N2 162.66(14) . . ?
O3 Co1 N1 162.18(14) 6_566 . ?
O1 Co1 N1 90.79(13) . . ?
N2 Co1 N1 75.38(14) . . ?
O3 Co1 O6 85.12(13) 6_566 . ?
O1 Co1 O6 83.86(13) . . ?
N2 Co1 O6 104.43(15) . . ?
N1 Co1 O6 83.35(13) . . ?
O3 Co1 O7 88.84(14) 6_566 . ?
O1 Co1 O7 87.20(12) . . ?
N2 Co1 O7 86.35(14) . . ?
N1 Co1 O7 104.81(14) . . ?
O6 Co1 O7 168.00(13) . . ?
C16 N1 C20 118.1(4) . . ?
C16 N1 Co1 125.1(3) . . ?
C20 N1 Co1 116.5(3) . . ?
C25 N2 C21 117.7(4) . . ?
C25 N2 Co1 124.7(3) . . ?
C21 N2 Co1 117.1(3) . . ?
C1 O1 Co1 129.0(3) . . ?
C8 O3 Co1 129.0(3) . 6_565 ?
C3 O5 C15 118.1(4) . . ?
Co1 O6 H6A 123.9 . . ?
Co1 O6 H6B 83.3 . . ?
H6A O6 H6B 109.3 . . ?
Co1 O7 H7A 102.8 . . ?
Co1 O7 H7B 89.9 . . ?
H7A O7 H7B 109.6 . . ?
O1 C1 O2 124.8(4) . . ?
O1 C1 C2 118.4(4) . . ?
O2 C1 C2 116.7(4) . . ?
C7 C2 C3 118.0(4) . . ?
C7 C2 C1 119.2(4) . . ?
C3 C2 C1 122.7(4) . . ?
O5 C3 C4 123.1(4) . . ?
O5 C3 C2 117.3(4) . . ?
C4 C3 C2 119.7(4) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 122.4(5) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
O4 C8 O3 125.0(5) . . ?
O4 C8 C9 117.5(4) . . ?
O3 C8 C9 117.5(4) . . ?
C14 C9 C10 118.8(5) . . ?
C14 C9 C8 119.9(4) . . ?
C10 C9 C8 121.3(5) . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 C15 120.4(6) . . ?
C11 C12 C15 119.9(6) . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.4(5) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O5 C15 C12 110.3(4) . . ?
O5 C15 H15A 109.6 . . ?
C12 C15 H15A 109.6 . . ?
O5 C15 H15B 109.6 . . ?
C12 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N1 C16 C17 123.1(5) . . ?
N1 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 118.1(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N1 C20 C19 121.2(5) . . ?
N1 C20 C21 115.6(4) . . ?
C19 C20 C21 123.1(5) . . ?
N2 C21 C22 121.4(5) . . ?
N2 C21 C20 115.0(4) . . ?
C22 C21 C20 123.6(5) . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 123.0(5) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 N1 C16 115.6(5) 6_566 . . . ?
O1 Co1 N1 C16 -18.1(4) . . . . ?
N2 Co1 N1 C16 172.4(4) . . . . ?
O6 Co1 N1 C16 65.6(4) . . . . ?
O7 Co1 N1 C16 -105.4(4) . . . . ?
O3 Co1 N1 C20 -58.6(6) 6_566 . . . ?
O1 Co1 N1 C20 167.6(3) . . . . ?
N2 Co1 N1 C20 -1.8(3) . . . . ?
O6 Co1 N1 C20 -108.6(3) . . . . ?
O7 Co1 N1 C20 80.3(3) . . . . ?
O3 Co1 N2 C25 -17.9(4) 6_566 . . . ?
O1 Co1 N2 C25 139.0(5) . . . . ?
N1 Co1 N2 C25 177.0(5) . . . . ?
O6 Co1 N2 C25 -104.0(4) . . . . ?
O7 Co1 N2 C25 70.7(4) . . . . ?
O3 Co1 N2 C21 169.9(3) 6_566 . . . ?
O1 Co1 N2 C21 -33.2(7) . . . . ?
N1 Co1 N2 C21 4.8(3) . . . . ?
O6 Co1 N2 C21 83.8(4) . . . . ?
O7 Co1 N2 C21 -101.6(4) . . . . ?
O3 Co1 O1 C1 123.6(4) 6_566 . . . ?
N2 Co1 O1 C1 -32.9(7) . . . . ?
N1 Co1 O1 C1 -69.4(4) . . . . ?
O6 Co1 O1 C1 -152.7(4) . . . . ?
O7 Co1 O1 C1 35.4(4) . . . . ?
Co1 O1 C1 O2 -8.7(7) . . . . ?
Co1 O1 C1 C2 174.2(3) . . . . ?
O1 C1 C2 C7 134.0(5) . . . . ?
O2 C1 C2 C7 -43.3(6) . . . . ?
O1 C1 C2 C3 -43.7(7) . . . . ?
O2 C1 C2 C3 139.0(5) . . . . ?
C15 O5 C3 C4 -13.8(8) . . . . ?
C15 O5 C3 C2 167.9(5) . . . . ?
C7 C2 C3 O5 175.0(4) . . . . ?
C1 C2 C3 O5 -7.2(7) . . . . ?
C7 C2 C3 C4 -3.3(7) . . . . ?
C1 C2 C3 C4 174.4(5) . . . . ?
O5 C3 C4 C5 -176.7(5) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C7 -0.9(8) . . . . ?
C3 C2 C7 C6 3.1(7) . . . . ?
C1 C2 C7 C6 -174.7(5) . . . . ?
C5 C6 C7 C2 -1.0(8) . . . . ?
Co1 O3 C8 O4 16.7(7) 6_565 . . . ?
Co1 O3 C8 C9 -162.0(3) 6_565 . . . ?
O4 C8 C9 C14 178.8(4) . . . . ?
O3 C8 C9 C14 -2.4(6) . . . . ?
O4 C8 C9 C10 -1.8(7) . . . . ?
O3 C8 C9 C10 177.0(4) . . . . ?
C14 C9 C10 C11 1.4(7) . . . . ?
C8 C9 C10 C11 -178.0(4) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C10 C11 C12 C13 -3.2(8) . . . . ?
C10 C11 C12 C15 173.5(5) . . . . ?
C11 C12 C13 C14 1.9(8) . . . . ?
C15 C12 C13 C14 -174.8(5) . . . . ?
C10 C9 C14 C13 -2.7(7) . . . . ?
C8 C9 C14 C13 176.7(4) . . . . ?
C12 C13 C14 C9 1.1(8) . . . . ?
C3 O5 C15 C12 176.5(5) . . . . ?
C13 C12 C15 O5 -85.4(7) . . . . ?
C11 C12 C15 O5 97.9(6) . . . . ?
C20 N1 C16 C17 -2.6(7) . . . . ?
Co1 N1 C16 C17 -176.7(4) . . . . ?
N1 C16 C17 C18 -0.4(8) . . . . ?
C16 C17 C18 C19 2.1(8) . . . . ?
C17 C18 C19 C20 -0.8(8) . . . . ?
C16 N1 C20 C19 3.9(7) . . . . ?
Co1 N1 C20 C19 178.5(3) . . . . ?
C16 N1 C20 C21 -175.8(4) . . . . ?
Co1 N1 C20 C21 -1.2(5) . . . . ?
C18 C19 C20 N1 -2.3(8) . . . . ?
C18 C19 C20 C21 177.4(5) . . . . ?
C25 N2 C21 C22 2.0(7) . . . . ?
Co1 N2 C21 C22 174.7(3) . . . . ?
C25 N2 C21 C20 -179.6(4) . . . . ?
Co1 N2 C21 C20 -6.9(5) . . . . ?
N1 C20 C21 N2 5.3(6) . . . . ?
C19 C20 C21 N2 -174.4(4) . . . . ?
N1 C20 C21 C22 -176.4(4) . . . . ?
C19 C20 C21 C22 3.9(7) . . . . ?
N2 C21 C22 C23 -1.2(8) . . . . ?
C20 C21 C22 C23 -179.4(5) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C21 N2 C25 C24 -1.3(8) . . . . ?
Co1 N2 C25 C24 -173.5(4) . . . . ?
C23 C24 C25 N2 -0.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 967259'
#######################################################################
#
#                 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_121208b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Cu N2 O11, H2 O'
_chemical_formula_sum            'C40 H34 Cu N2 O12'
_chemical_formula_weight         798.24

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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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                   7.5718(7)
_cell_length_b                   14.0421(19)
_cell_length_c                   17.244(2)
_cell_angle_alpha                74.5340(10)
_cell_angle_beta                 83.8040(10)
_cell_angle_gamma                88.439(2)
_cell_volume                     1756.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7455
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_process_details   'SADABS, Bruker(2005)'

_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_reflns_number            10189
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6157
_reflns_number_gt                3507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0000P)²+0.0000P] 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         6157
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86108(8) 0.53803(5) 0.32388(4) 0.03395(19) Uani 1 1 d . . .
N1 N 0.8408(5) 0.5924(3) 0.4202(2) 0.0347(11) Uani 1 1 d . . .
N2 N 0.7658(5) 0.4178(3) 0.4092(3) 0.0365(11) Uani 1 1 d . . .
O1 O 0.8829(4) 0.4715(2) 0.23857(19) 0.0343(9) Uani 1 1 d . . .
O2 O 1.1659(4) 0.4377(3) 0.2575(2) 0.0453(10) Uani 1 1 d . . .
O3 O 0.2230(5) -0.0032(3) 0.4733(3) 0.0724(14) Uani 1 1 d . . .
O4 O 0.0141(5) 0.0915(3) 0.4098(2) 0.0678(13) Uani 1 1 d . . .
H4 H -0.0484 0.0599 0.4497 0.102 Uiso 1 1 calc R . .
O5 O 0.8125(4) 0.3098(3) 0.1757(2) 0.0421(10) Uani 1 1 d . . .
O6 O 1.3803(4) 1.0948(3) -0.1603(2) 0.0475(11) Uani 1 1 d . . .
H6 H 1.2868 1.1228 -0.1724 0.071 Uiso 1 1 calc R . .
O7 O 1.4521(5) 1.1465(4) -0.2914(3) 0.0970(19) Uani 1 1 d . . .
O8 O 1.0071(4) 0.6469(3) 0.2587(2) 0.0414(10) Uani 1 1 d . . .
O9 O 0.8204(4) 0.7480(3) 0.1840(2) 0.0506(11) Uani 1 1 d . . .
O10 O 1.5572(4) 0.9323(3) -0.0948(2) 0.0434(10) Uani 1 1 d . . .
O11 O 0.5936(4) 0.6041(3) 0.2912(2) 0.0476(10) Uani 1 1 d . . .
H11A H 0.5765 0.6636 0.2651 0.071 Uiso 1 1 d R . .
H11B H 0.4962 0.5731 0.2972 0.071 Uiso 1 1 d R . .
O12 O 0.5266(4) 0.4826(3) 0.1989(3) 0.0765(14) Uani 1 1 d . . .
H12A H 0.4484 0.4509 0.2350 0.115 Uiso 1 1 d R . .
H12B H 0.6220 0.4499 0.2073 0.115 Uiso 1 1 d R . .
C1 C 1.0380(7) 0.4414(4) 0.2183(3) 0.0304(13) Uani 1 1 d . . .
C2 C 1.0648(6) 0.4141(4) 0.1400(3) 0.0264(12) Uani 1 1 d . . .
C3 C 0.9501(6) 0.3514(4) 0.1177(3) 0.0318(13) Uani 1 1 d . . .
C4 C 0.9805(6) 0.3316(4) 0.0435(3) 0.0361(14) Uani 1 1 d . . .
H4A H 0.9047 0.2891 0.0298 0.043 Uiso 1 1 calc R . .
C5 C 1.1221(6) 0.3740(4) -0.0107(3) 0.0416(15) Uani 1 1 d . . .
H5 H 1.1398 0.3611 -0.0612 0.050 Uiso 1 1 calc R . .
C6 C 1.2358(6) 0.4346(4) 0.0092(3) 0.0385(14) Uani 1 1 d . . .
H6A H 1.3319 0.4630 -0.0271 0.046 Uiso 1 1 calc R . .
C7 C 1.2069(6) 0.4537(4) 0.0841(3) 0.0372(14) Uani 1 1 d . . .
H7 H 1.2860 0.4948 0.0975 0.045 Uiso 1 1 calc R . .
C8 C 0.1759(7) 0.0641(5) 0.4152(4) 0.0479(17) Uani 1 1 d . . .
C9 C 0.3077(7) 0.1139(4) 0.3479(3) 0.0411(15) Uani 1 1 d . . .
C10 C 0.2565(7) 0.1844(4) 0.2828(4) 0.0465(16) Uani 1 1 d . . .
H10 H 0.1375 0.2021 0.2811 0.056 Uiso 1 1 calc R . .
C11 C 0.3800(7) 0.2298(4) 0.2196(3) 0.0466(16) Uani 1 1 d . . .
H11 H 0.3435 0.2768 0.1752 0.056 Uiso 1 1 calc R . .
C12 C 0.5569(7) 0.2054(4) 0.2223(3) 0.0387(14) Uani 1 1 d . . .
C13 C 0.6081(7) 0.1362(4) 0.2883(3) 0.0477(16) Uani 1 1 d . . .
H13 H 0.7278 0.1205 0.2908 0.057 Uiso 1 1 calc R . .
C14 C 0.4847(7) 0.0892(4) 0.3514(3) 0.0459(15) Uani 1 1 d . . .
H14 H 0.5209 0.0416 0.3955 0.055 Uiso 1 1 calc R . .
C15 C 0.6893(6) 0.2507(4) 0.1522(3) 0.0436(15) Uani 1 1 d . . .
H15A H 0.7525 0.1990 0.1330 0.052 Uiso 1 1 calc R . .
H15B H 0.6283 0.2912 0.1084 0.052 Uiso 1 1 calc R . .
C16 C 1.4899(7) 1.1014(4) -0.2266(4) 0.0456(16) Uani 1 1 d . . .
C17 C 1.6652(6) 1.0528(4) -0.2128(3) 0.0346(14) Uani 1 1 d . . .
C18 C 1.6983(6) 0.9745(4) -0.1476(3) 0.0341(13) Uani 1 1 d . . .
C19 C 1.8712(6) 0.9405(4) -0.1388(3) 0.0432(15) Uani 1 1 d . . .
H19 H 1.8939 0.8880 -0.0951 0.052 Uiso 1 1 calc R . .
C20 C 2.0098(7) 0.9849(4) -0.1951(4) 0.0496(17) Uani 1 1 d . . .
H20 H 2.1256 0.9631 -0.1882 0.060 Uiso 1 1 calc R . .
C21 C 1.9773(7) 1.0608(4) -0.2611(4) 0.0506(17) Uani 1 1 d . . .
H21 H 2.0702 1.0896 -0.2992 0.061 Uiso 1 1 calc R . .
C22 C 1.8053(7) 1.0940(4) -0.2701(3) 0.0471(16) Uani 1 1 d . . .
H22 H 1.7828 1.1446 -0.3152 0.057 Uiso 1 1 calc R . .
C23 C 0.9717(6) 0.7150(4) 0.1970(3) 0.0326(13) Uani 1 1 d . . .
C24 C 1.1294(6) 0.7537(4) 0.1374(3) 0.0282(12) Uani 1 1 d . . .
C25 C 1.2875(6) 0.7023(4) 0.1431(3) 0.0375(14) Uani 1 1 d . . .
H25 H 1.2959 0.6443 0.1840 0.045 Uiso 1 1 calc R . .
C26 C 1.4326(6) 0.7366(4) 0.0886(3) 0.0444(16) Uani 1 1 d . . .
H26 H 1.5382 0.7011 0.0928 0.053 Uiso 1 1 calc R . .
C27 C 1.4245(6) 0.8230(4) 0.0275(3) 0.0328(13) Uani 1 1 d . . .
C28 C 1.2658(6) 0.8734(4) 0.0204(3) 0.0361(14) Uani 1 1 d . . .
H28 H 1.2573 0.9312 -0.0207 0.043 Uiso 1 1 calc R . .
C29 C 1.1190(6) 0.8379(4) 0.0748(3) 0.0340(13) Uani 1 1 d . . .
H29 H 1.0115 0.8714 0.0690 0.041 Uiso 1 1 calc R . .
C30 C 1.5926(6) 0.8574(4) -0.0259(3) 0.0442(15) Uani 1 1 d . . .
H30A H 1.6736 0.8822 0.0040 0.053 Uiso 1 1 calc R . .
H30B H 1.6493 0.8022 -0.0425 0.053 Uiso 1 1 calc R . .
C31 C 0.8800(7) 0.6829(4) 0.4199(4) 0.0505(16) Uani 1 1 d . . .
H31 H 0.9251 0.7260 0.3712 0.061 Uiso 1 1 calc R . .
C32 C 0.8577(7) 0.7177(5) 0.4882(4) 0.0599(18) Uani 1 1 d . . .
H32 H 0.8857 0.7827 0.4856 0.072 Uiso 1 1 calc R . .
C33 C 0.7932(7) 0.6539(5) 0.5597(4) 0.0598(18) Uani 1 1 d . . .
H33 H 0.7793 0.6744 0.6070 0.072 Uiso 1 1 calc R . .
C34 C 0.7489(7) 0.5587(5) 0.5612(3) 0.0498(16) Uani 1 1 d . . .
H34 H 0.7039 0.5148 0.6094 0.060 Uiso 1 1 calc R . .
C35 C 0.7718(6) 0.5292(4) 0.4907(3) 0.0336(13) Uani 1 1 d . . .
C36 C 0.7296(6) 0.4315(4) 0.4832(3) 0.0340(13) Uani 1 1 d . . .
C37 C 0.6532(6) 0.3561(5) 0.5470(3) 0.0519(17) Uani 1 1 d . . .
H37 H 0.6247 0.3661 0.5980 0.062 Uiso 1 1 calc R . .
C38 C 0.6209(7) 0.2669(5) 0.5331(4) 0.0567(18) Uani 1 1 d . . .
H38 H 0.5713 0.2153 0.5750 0.068 Uiso 1 1 calc R . .
C39 C 0.6618(7) 0.2537(4) 0.4576(4) 0.0554(18) Uani 1 1 d . . .
H39 H 0.6404 0.1933 0.4477 0.066 Uiso 1 1 calc R . .
C40 C 0.7344(6) 0.3302(4) 0.3967(3) 0.0447(15) Uani 1 1 d . . .
H40 H 0.7628 0.3211 0.3453 0.054 Uiso 1 1 calc R . .


_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
Cu1 O8 1.932(3) . ?
Cu1 O1 1.933(3) . ?
Cu1 N1 1.995(4) . ?
Cu1 N2 2.012(4) . ?
Cu1 O11 2.268(3) . ?
N1 C31 1.311(6) . ?
N1 C35 1.361(6) . ?
N2 C40 1.336(6) . ?
N2 C36 1.339(6) . ?
O1 C1 1.282(5) . ?
O2 C1 1.232(5) . ?
O3 C8 1.255(7) . ?
O4 C8 1.280(6) . ?
O4 H4 0.8200 . ?
O5 C3 1.387(5) . ?
O5 C15 1.423(5) . ?
O6 C16 1.322(5) . ?
O6 H6 0.8200 . ?
O7 C16 1.188(6) . ?
O8 C23 1.274(6) . ?
O9 C23 1.245(5) . ?
O10 C18 1.363(5) . ?
O10 C30 1.405(6) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
C1 C2 1.492(6) . ?
C2 C7 1.386(6) . ?
C2 C3 1.404(6) . ?
C3 C4 1.375(6) . ?
C4 C5 1.379(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.358(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.480(7) . ?
C9 C10 1.367(7) . ?
C9 C14 1.378(6) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(7) . ?
C12 C15 1.495(6) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.489(7) . ?
C17 C18 1.387(7) . ?
C17 C22 1.392(6) . ?
C18 C19 1.391(6) . ?
C19 C20 1.388(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.500(6) . ?
C24 C29 1.378(6) . ?
C24 C25 1.380(6) . ?
C25 C26 1.375(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(6) . ?
C27 C30 1.498(6) . ?
C28 C29 1.386(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.384(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.459(7) . ?
C36 C37 1.393(7) . ?
C37 C38 1.370(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(7) . ?
C39 H39 0.9300 . ?
C40 H40 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
O8 Cu1 O1 91.98(13) . . ?
O8 Cu1 N1 92.79(16) . . ?
O1 Cu1 N1 173.84(17) . . ?
O8 Cu1 N2 164.49(16) . . ?
O1 Cu1 N2 93.83(16) . . ?
N1 Cu1 N2 80.59(18) . . ?
O8 Cu1 O11 97.50(13) . . ?
O1 Cu1 O11 93.02(13) . . ?
N1 Cu1 O11 90.24(14) . . ?
N2 Cu1 O11 96.55(14) . . ?
C31 N1 C35 118.9(5) . . ?
C31 N1 Cu1 125.9(4) . . ?
C35 N1 Cu1 115.2(4) . . ?
C40 N2 C36 120.1(5) . . ?
C40 N2 Cu1 125.4(4) . . ?
C36 N2 Cu1 114.5(4) . . ?
C1 O1 Cu1 117.1(3) . . ?
C8 O4 H4 109.5 . . ?
C3 O5 C15 116.4(4) . . ?
C16 O6 H6 109.5 . . ?
C23 O8 Cu1 129.5(3) . . ?
C18 O10 C30 117.7(4) . . ?
Cu1 O11 H11A 125.2 . . ?
Cu1 O11 H11B 126.6 . . ?
H11A O11 H11B 107.7 . . ?
H12A O12 H12B 105.1 . . ?
O2 C1 O1 124.3(5) . . ?
O2 C1 C2 118.8(5) . . ?
O1 C1 C2 116.9(5) . . ?
C7 C2 C3 116.8(5) . . ?
C7 C2 C1 119.6(4) . . ?
C3 C2 C1 123.6(4) . . ?
C4 C3 O5 123.7(5) . . ?
C4 C3 C2 120.4(4) . . ?
O5 C3 C2 115.8(4) . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C6 C7 C2 122.6(5) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
O3 C8 O4 122.7(5) . . ?
O3 C8 C9 120.5(5) . . ?
O4 C8 C9 116.7(6) . . ?
C10 C9 C14 119.8(5) . . ?
C10 C9 C8 120.9(5) . . ?
C14 C9 C8 119.3(6) . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 C15 120.7(5) . . ?
C11 C12 C15 120.1(5) . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 119.1(6) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O5 C15 C12 110.2(4) . . ?
O5 C15 H15A 109.6 . . ?
C12 C15 H15A 109.6 . . ?
O5 C15 H15B 109.6 . . ?
C12 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O7 C16 O6 121.7(5) . . ?
O7 C16 C17 123.4(5) . . ?
O6 C16 C17 114.8(5) . . ?
C18 C17 C22 119.3(5) . . ?
C18 C17 C16 125.5(4) . . ?
C22 C17 C16 115.2(5) . . ?
O10 C18 C17 117.9(4) . . ?
O10 C18 C19 122.3(5) . . ?
C17 C18 C19 119.7(4) . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C17 121.0(5) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
O9 C23 O8 124.8(5) . . ?
O9 C23 C24 120.6(5) . . ?
O8 C23 C24 114.7(4) . . ?
C29 C24 C25 118.8(4) . . ?
C29 C24 C23 121.6(5) . . ?
C25 C24 C23 119.6(5) . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.2(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 C30 123.9(5) . . ?
C26 C27 C30 117.2(5) . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 121.1(5) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
O10 C30 C27 110.8(4) . . ?
O10 C30 H30A 109.5 . . ?
C27 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N1 C31 C32 123.4(6) . . ?
N1 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 118.0(6) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.5(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N1 C35 C34 120.6(5) . . ?
N1 C35 C36 113.9(5) . . ?
C34 C35 C36 125.5(5) . . ?
N2 C36 C37 120.4(5) . . ?
N2 C36 C35 115.7(5) . . ?
C37 C36 C35 123.8(5) . . ?
C38 C37 C36 118.8(6) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C39 C38 C37 119.9(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.3(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
N2 C40 C39 121.5(5) . . ?
N2 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Cu1 N1 C31 15.1(4) . . . . ?
O1 Cu1 N1 C31 155.6(12) . . . . ?
N2 Cu1 N1 C31 -179.0(5) . . . . ?
O11 Cu1 N1 C31 -82.4(4) . . . . ?
O8 Cu1 N1 C35 -168.2(3) . . . . ?
O1 Cu1 N1 C35 -27.6(15) . . . . ?
N2 Cu1 N1 C35 -2.3(3) . . . . ?
O11 Cu1 N1 C35 94.3(3) . . . . ?
O8 Cu1 N2 C40 -113.2(6) . . . . ?
O1 Cu1 N2 C40 -1.5(4) . . . . ?
N1 Cu1 N2 C40 -178.9(4) . . . . ?
O11 Cu1 N2 C40 92.0(4) . . . . ?
O8 Cu1 N2 C36 68.3(7) . . . . ?
O1 Cu1 N2 C36 180.0(4) . . . . ?
N1 Cu1 N2 C36 2.6(3) . . . . ?
O11 Cu1 N2 C36 -86.5(4) . . . . ?
O8 Cu1 O1 C1 65.3(3) . . . . ?
N1 Cu1 O1 C1 -75.3(14) . . . . ?
N2 Cu1 O1 C1 -100.3(3) . . . . ?
O11 Cu1 O1 C1 162.9(3) . . . . ?
O1 Cu1 O8 C23 71.4(4) . . . . ?
N1 Cu1 O8 C23 -112.5(4) . . . . ?
N2 Cu1 O8 C23 -176.7(6) . . . . ?
O11 Cu1 O8 C23 -21.9(4) . . . . ?
Cu1 O1 C1 O2 12.2(6) . . . . ?
Cu1 O1 C1 C2 -164.7(3) . . . . ?
O2 C1 C2 C7 -48.0(7) . . . . ?
O1 C1 C2 C7 129.1(5) . . . . ?
O2 C1 C2 C3 133.7(5) . . . . ?
O1 C1 C2 C3 -49.2(7) . . . . ?
C15 O5 C3 C4 -5.7(7) . . . . ?
C15 O5 C3 C2 176.5(4) . . . . ?
C7 C2 C3 C4 -0.1(8) . . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C7 C2 C3 O5 177.8(4) . . . . ?
C1 C2 C3 O5 -3.9(7) . . . . ?
O5 C3 C4 C5 -178.7(5) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C2 -0.6(9) . . . . ?
C3 C2 C7 C6 0.9(8) . . . . ?
C1 C2 C7 C6 -177.5(5) . . . . ?
O3 C8 C9 C10 177.3(6) . . . . ?
O4 C8 C9 C10 -1.1(8) . . . . ?
O3 C8 C9 C14 -3.3(9) . . . . ?
O4 C8 C9 C14 178.3(5) . . . . ?
C14 C9 C10 C11 1.4(9) . . . . ?
C8 C9 C10 C11 -179.2(5) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C10 C11 C12 C15 177.0(5) . . . . ?
C11 C12 C13 C14 1.2(9) . . . . ?
C15 C12 C13 C14 -175.9(5) . . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
C8 C9 C14 C13 -179.8(5) . . . . ?
C12 C13 C14 C9 -1.0(9) . . . . ?
C3 O5 C15 C12 176.0(4) . . . . ?
C13 C12 C15 O5 -66.7(7) . . . . ?
C11 C12 C15 O5 116.2(5) . . . . ?
O7 C16 C17 C18 -157.1(7) . . . . ?
O6 C16 C17 C18 25.9(8) . . . . ?
O7 C16 C17 C22 25.3(9) . . . . ?
O6 C16 C17 C22 -151.6(5) . . . . ?
C30 O10 C18 C17 -175.9(5) . . . . ?
C30 O10 C18 C19 5.3(7) . . . . ?
C22 C17 C18 O10 -176.7(5) . . . . ?
C16 C17 C18 O10 5.9(8) . . . . ?
C22 C17 C18 C19 2.2(8) . . . . ?
C16 C17 C18 C19 -175.3(5) . . . . ?
O10 C18 C19 C20 178.8(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C19 C20 C21 C22 1.2(9) . . . . ?
C20 C21 C22 C17 1.1(9) . . . . ?
C18 C17 C22 C21 -2.8(8) . . . . ?
C16 C17 C22 C21 175.0(5) . . . . ?
Cu1 O8 C23 O9 29.2(8) . . . . ?
Cu1 O8 C23 C24 -149.7(3) . . . . ?
O9 C23 C24 C29 12.0(8) . . . . ?
O8 C23 C24 C29 -169.0(5) . . . . ?
O9 C23 C24 C25 -165.6(5) . . . . ?
O8 C23 C24 C25 13.4(7) . . . . ?
C29 C24 C25 C26 1.9(8) . . . . ?
C23 C24 C25 C26 179.5(5) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 -1.8(8) . . . . ?
C25 C26 C27 C30 176.5(5) . . . . ?
C26 C27 C28 C29 0.9(8) . . . . ?
C30 C27 C28 C29 -177.3(5) . . . . ?
C25 C24 C29 C28 -2.9(8) . . . . ?
C23 C24 C29 C28 179.6(4) . . . . ?
C27 C28 C29 C24 1.5(8) . . . . ?
C18 O10 C30 C27 177.1(4) . . . . ?
C28 C27 C30 O10 -14.6(7) . . . . ?
C26 C27 C30 O10 167.2(5) . . . . ?
C35 N1 C31 C32 1.1(8) . . . . ?
Cu1 N1 C31 C32 177.7(4) . . . . ?
N1 C31 C32 C33 0.7(9) . . . . ?
C31 C32 C33 C34 -1.5(9) . . . . ?
C32 C33 C34 C35 0.6(9) . . . . ?
C31 N1 C35 C34 -2.1(8) . . . . ?
Cu1 N1 C35 C34 -179.1(4) . . . . ?
C31 N1 C35 C36 178.6(4) . . . . ?
Cu1 N1 C35 C36 1.6(5) . . . . ?
C33 C34 C35 N1 1.3(8) . . . . ?
C33 C34 C35 C36 -179.5(5) . . . . ?
C40 N2 C36 C37 -2.3(8) . . . . ?
Cu1 N2 C36 C37 176.3(4) . . . . ?
C40 N2 C36 C35 178.9(4) . . . . ?
Cu1 N2 C36 C35 -2.6(6) . . . . ?
N1 C35 C36 N2 0.6(7) . . . . ?
C34 C35 C36 N2 -178.6(5) . . . . ?
N1 C35 C36 C37 -178.1(5) . . . . ?
C34 C35 C36 C37 2.6(8) . . . . ?
N2 C36 C37 C38 1.9(8) . . . . ?
C35 C36 C37 C38 -179.4(5) . . . . ?
C36 C37 C38 C39 -0.7(9) . . . . ?
C37 C38 C39 C40 -0.1(9) . . . . ?
C36 N2 C40 C39 1.5(8) . . . . ?
Cu1 N2 C40 C39 -176.9(4) . . . . ?
C38 C39 C40 N2 -0.3(9) . . . . ?

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
O12 H12A O2 0.85 2.14 2.834(5) 139.1 1_455
O11 H11A O9 0.85 2.33 2.821(4) 116.8 .
O12 H12B O5 0.85 2.55 3.283(5) 145.3 .
O12 H12B O1 0.85 2.15 2.844(5) 138.3 .
O11 H11B O12 0.85 2.36 2.716(5) 105.4 .
O6 H6 O9 0.82 1.94 2.611(5) 138.9 2_775
O4 H4 O3 0.82 1.81 2.614(5) 168.2 2_556

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 967264'
#######################################################################
#
#                 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_130104b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H36 Cd2 N4 O10'
_chemical_formula_weight         1077.63

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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   12.6755(5)
_cell_length_b                   16.9830(6)
_cell_length_c                   20.7087(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.418(2)
_cell_angle_gamma                90.00
_cell_volume                     4336.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2827
_cell_measurement_theta_min      2.5845
_cell_measurement_theta_max      28.3864

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14945
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3832
_reflns_number_gt                2802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0166P)²+0.0000P] 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         3832
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Cd1 Cd 0.84543(2) 0.093265(15) 0.705209(14) 0.03549(10) Uani 1 1 d . . .
N1 N 0.7909(3) 0.20629(17) 0.75469(17) 0.0470(9) Uani 1 1 d . . .
N2 N 0.9184(2) 0.20649(17) 0.66770(16) 0.0405(8) Uani 1 1 d . . .
O1 O 0.9255(2) -0.00192(14) 0.65946(14) 0.0519(8) Uani 1 1 d . . .
O2 O 1.0934(2) 0.04354(15) 0.69253(14) 0.0571(8) Uani 1 1 d . . .
O3 O 0.7002(2) 0.09781(17) 0.61049(15) 0.0587(8) Uani 1 1 d . . .
O4 O 0.6680(2) 0.04406(15) 0.70090(15) 0.0530(8) Uani 1 1 d . . .
O5 O 0.11040(19) 0.03006(16) 0.55412(13) 0.0481(7) Uani 1 1 d . . .
C1 C 1.0250(3) -0.0032(2) 0.66114(19) 0.0386(10) Uani 1 1 d . . .
C2 C 0.0626(3) -0.0665(2) 0.6216(2) 0.0374(10) Uani 1 1 d . . .
C3 C 0.1116(3) -0.0485(2) 0.5699(2) 0.0436(11) Uani 1 1 d . . .
C4 C 0.1538(3) -0.1071(3) 0.5364(2) 0.0658(14) Uani 1 1 d . . .
H4 H 0.1873 -0.0948 0.5022 0.079 Uiso 1 1 calc R . .
C5 C 0.1444(4) -0.1846(3) 0.5556(3) 0.0805(19) Uani 1 1 d . . .
H5 H 0.1726 -0.2244 0.5337 0.097 Uiso 1 1 calc R . .
C6 C 0.0957(4) -0.2044(3) 0.6050(3) 0.0759(17) Uani 1 1 d . . .
H6 H 0.0899 -0.2568 0.6166 0.091 Uiso 1 1 calc R . .
C7 C 0.0546(3) -0.1449(2) 0.6379(2) 0.0534(12) Uani 1 1 d . . .
H7 H 0.0208 -0.1580 0.6718 0.064 Uiso 1 1 calc R . .
C8 C 0.6371(3) 0.0690(2) 0.6421(2) 0.0411(10) Uani 1 1 d . . .
C9 C 0.5183(3) 0.0676(2) 0.6094(2) 0.0368(10) Uani 1 1 d . . .
C10 C 0.4419(3) 0.0470(2) 0.64471(19) 0.0381(10) Uani 1 1 d . . .
H10 H 0.4646 0.0354 0.6897 0.046 Uiso 1 1 calc R . .
C11 C 0.3323(3) 0.0435(2) 0.61435(19) 0.0388(10) Uani 1 1 d . . .
H11 H 0.2823 0.0306 0.6391 0.047 Uiso 1 1 calc R . .
C12 C 0.2977(3) 0.0591(2) 0.54779(19) 0.0412(10) Uani 1 1 d . . .
C13 C 0.3737(3) 0.0787(3) 0.5125(2) 0.0671(14) Uani 1 1 d . . .
H13 H 0.3514 0.0893 0.4673 0.080 Uiso 1 1 calc R . .
C14 C 0.4826(3) 0.0829(3) 0.5435(2) 0.0592(13) Uani 1 1 d . . .
H14 H 0.5325 0.0964 0.5188 0.071 Uiso 1 1 calc R . .
C15 C 0.1781(3) 0.0577(3) 0.5126(2) 0.0555(12) Uani 1 1 d . . .
H15A H 0.1556 0.1104 0.4974 0.067 Uiso 1 1 calc R . .
H15B H 0.1685 0.0239 0.4739 0.067 Uiso 1 1 calc R . .
C16 C 0.7297(4) 0.2027(3) 0.7987(3) 0.0708(15) Uani 1 1 d . . .
H16 H 0.7082 0.1533 0.8103 0.085 Uiso 1 1 calc R . .
C17 C 0.6967(4) 0.2672(3) 0.8280(3) 0.0800(16) Uani 1 1 d . . .
H17 H 0.6553 0.2621 0.8594 0.096 Uiso 1 1 calc R . .
C18 C 0.7263(4) 0.3394(3) 0.8096(3) 0.0709(15) Uani 1 1 d . . .
H18 H 0.7037 0.3847 0.8279 0.085 Uiso 1 1 calc R . .
C19 C 0.7891(3) 0.3453(2) 0.7645(2) 0.0569(12) Uani 1 1 d . . .
H19 H 0.8104 0.3944 0.7522 0.068 Uiso 1 1 calc R . .
C20 C 0.8212(3) 0.2768(2) 0.7370(2) 0.0395(10) Uani 1 1 d . . .
C21 C 0.8876(3) 0.2768(2) 0.68698(19) 0.0389(10) Uani 1 1 d . . .
C22 C 0.9159(4) 0.3458(2) 0.6602(2) 0.0604(13) Uani 1 1 d . . .
H22 H 0.8939 0.3941 0.6737 0.072 Uiso 1 1 calc R . .
C23 C 0.9764(4) 0.3426(3) 0.6137(2) 0.0700(15) Uani 1 1 d . . .
H23 H 0.9972 0.3890 0.5962 0.084 Uiso 1 1 calc R . .
C24 C 1.0064(4) 0.2718(3) 0.5926(2) 0.0626(13) Uani 1 1 d . . .
H24 H 1.0457 0.2687 0.5600 0.075 Uiso 1 1 calc R . .
C25 C 0.9764(3) 0.2047(2) 0.6215(2) 0.0499(11) Uani 1 1 d . . .
H25 H 0.9975 0.1560 0.6081 0.060 Uiso 1 1 calc R . .


_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
Cd1 O1 2.233(3) . ?
Cd1 O2 2.244(3) 2_756 ?
Cd1 N2 2.343(3) . ?
Cd1 N1 2.354(3) . ?
Cd1 O3 2.360(3) . ?
Cd1 O4 2.382(2) . ?
N1 C16 1.328(5) . ?
N1 C20 1.334(4) . ?
N2 C25 1.336(5) . ?
N2 C21 1.345(4) . ?
O1 C1 1.255(4) . ?
O2 C1 1.242(4) . ?
O2 Cd1 2.244(3) 2_756 ?
O3 C8 1.245(5) . ?
O4 C8 1.262(4) . ?
O5 C3 1.372(4) . ?
O5 C15 1.428(4) . ?
C1 C2 1.494(5) 1_655 ?
C2 C7 1.384(5) . ?
C2 C3 1.390(5) . ?
C2 C1 1.494(5) 1_455 ?
C3 C4 1.391(5) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.502(5) . ?
C9 C14 1.359(5) . ?
C9 C10 1.387(5) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(5) . ?
C12 C15 1.521(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.365(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.479(5) . ?
C21 C22 1.379(5) . ?
C22 C23 1.364(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 92.09(10) . 2_756 ?
O1 Cd1 N2 101.55(11) . . ?
O2 Cd1 N2 123.02(10) 2_756 . ?
O1 Cd1 N1 169.51(11) . . ?
O2 Cd1 N1 88.18(11) 2_756 . ?
N2 Cd1 N1 69.74(12) . . ?
O1 Cd1 O3 90.84(10) . . ?
O2 Cd1 O3 145.98(10) 2_756 . ?
N2 Cd1 O3 89.40(10) . . ?
N1 Cd1 O3 94.80(10) . . ?
O1 Cd1 O4 104.37(9) . . ?
O2 Cd1 O4 91.14(10) 2_756 . ?
N2 Cd1 O4 135.86(10) . . ?
N1 Cd1 O4 86.10(10) . . ?
O3 Cd1 O4 55.41(10) . . ?
C16 N1 C20 118.8(4) . . ?
C16 N1 Cd1 122.6(3) . . ?
C20 N1 Cd1 118.6(3) . . ?
C25 N2 C21 118.6(3) . . ?
C25 N2 Cd1 122.9(3) . . ?
C21 N2 Cd1 117.8(3) . . ?
C1 O1 Cd1 123.7(2) . . ?
C1 O2 Cd1 141.3(3) . 2_756 ?
C8 O3 Cd1 91.3(2) . . ?
C8 O4 Cd1 89.8(2) . . ?
C3 O5 C15 119.2(3) . . ?
O2 C1 O1 125.3(4) . . ?
O2 C1 C2 118.3(3) . 1_655 ?
O1 C1 C2 116.4(3) . 1_655 ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 120.5(4) . 1_455 ?
C3 C2 C1 121.3(3) . 1_455 ?
O5 C3 C2 114.5(4) . . ?
O5 C3 C4 124.1(4) . . ?
C2 C3 C4 121.3(4) . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C6 C5 C4 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 121.7(5) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O3 C8 O4 123.1(4) . . ?
O3 C8 C9 117.9(4) . . ?
O4 C8 C9 118.9(4) . . ?
C14 C9 C10 117.8(3) . . ?
C14 C9 C8 121.0(4) . . ?
C10 C9 C8 121.0(4) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 C15 122.0(4) . . ?
C13 C12 C15 119.4(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 121.4(4) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O5 C15 C12 112.8(3) . . ?
O5 C15 H15A 109.0 . . ?
C12 C15 H15A 109.0 . . ?
O5 C15 H15B 109.0 . . ?
C12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 C17 123.7(4) . . ?
N1 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N1 C20 C19 120.4(4) . . ?
N1 C20 C21 116.1(4) . . ?
C19 C20 C21 123.5(4) . . ?
N2 C21 C22 121.0(4) . . ?
N2 C21 C20 117.3(3) . . ?
C22 C21 C20 121.7(4) . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 117.7(5) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
N2 C25 C24 122.9(4) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 N1 C16 -143.6(5) . . . . ?
O2 Cd1 N1 C16 -51.9(4) 2_756 . . . ?
N2 Cd1 N1 C16 -178.3(4) . . . . ?
O3 Cd1 N1 C16 94.1(4) . . . . ?
O4 Cd1 N1 C16 39.3(3) . . . . ?
O1 Cd1 N1 C20 37.5(7) . . . . ?
O2 Cd1 N1 C20 129.1(3) 2_756 . . . ?
N2 Cd1 N1 C20 2.8(3) . . . . ?
O3 Cd1 N1 C20 -84.8(3) . . . . ?
O4 Cd1 N1 C20 -139.6(3) . . . . ?
O1 Cd1 N2 C25 10.1(3) . . . . ?
O2 Cd1 N2 C25 110.3(3) 2_756 . . . ?
N1 Cd1 N2 C25 -176.0(3) . . . . ?
O3 Cd1 N2 C25 -80.6(3) . . . . ?
O4 Cd1 N2 C25 -115.0(3) . . . . ?
O1 Cd1 N2 C21 -179.4(2) . . . . ?
O2 Cd1 N2 C21 -79.2(3) 2_756 . . . ?
N1 Cd1 N2 C21 -5.5(2) . . . . ?
O3 Cd1 N2 C21 89.9(3) . . . . ?
O4 Cd1 N2 C21 55.6(3) . . . . ?
O2 Cd1 O1 C1 -77.6(3) 2_756 . . . ?
N2 Cd1 O1 C1 46.7(3) . . . . ?
N1 Cd1 O1 C1 13.6(8) . . . . ?
O3 Cd1 O1 C1 136.3(3) . . . . ?
O4 Cd1 O1 C1 -169.3(3) . . . . ?
O1 Cd1 O3 C8 110.4(2) . . . . ?
O2 Cd1 O3 C8 15.4(3) 2_756 . . . ?
N2 Cd1 O3 C8 -148.0(2) . . . . ?
N1 Cd1 O3 C8 -78.4(2) . . . . ?
O4 Cd1 O3 C8 3.5(2) . . . . ?
O1 Cd1 O4 C8 -84.3(2) . . . . ?
O2 Cd1 O4 C8 -176.8(2) 2_756 . . . ?
N2 Cd1 O4 C8 39.8(3) . . . . ?
N1 Cd1 O4 C8 95.1(2) . . . . ?
O3 Cd1 O4 C8 -3.4(2) . . . . ?
Cd1 O2 C1 O1 53.0(6) 2_756 . . . ?
Cd1 O2 C1 C2 -127.3(4) 2_756 . . 1_655 ?
Cd1 O1 C1 O2 6.3(6) . . . . ?
Cd1 O1 C1 C2 -173.4(2) . . . 1_655 ?
C15 O5 C3 C2 166.3(3) . . . . ?
C15 O5 C3 C4 -16.1(5) . . . . ?
C7 C2 C3 O5 176.1(3) . . . . ?
C1 C2 C3 O5 -7.2(5) 1_455 . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 175.1(3) 1_455 . . . ?
O5 C3 C4 C5 -176.6(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C3 C2 C7 C6 1.2(6) . . . . ?
C1 C2 C7 C6 -175.4(4) 1_455 . . . ?
C5 C6 C7 C2 -0.2(7) . . . . ?
Cd1 O3 C8 O4 -6.5(4) . . . . ?
Cd1 O3 C8 C9 170.7(3) . . . . ?
Cd1 O4 C8 O3 6.4(4) . . . . ?
Cd1 O4 C8 C9 -170.7(3) . . . . ?
O3 C8 C9 C14 12.5(6) . . . . ?
O4 C8 C9 C14 -170.3(4) . . . . ?
O3 C8 C9 C10 -170.7(4) . . . . ?
O4 C8 C9 C10 6.6(5) . . . . ?
C14 C9 C10 C11 -1.2(6) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C10 C11 C12 C15 -178.7(3) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C15 C12 C13 C14 178.0(4) . . . . ?
C10 C9 C14 C13 0.5(6) . . . . ?
C8 C9 C14 C13 177.5(4) . . . . ?
C12 C13 C14 C9 0.2(7) . . . . ?
C3 O5 C15 C12 -72.5(4) . . . . ?
C11 C12 C15 O5 -6.7(6) . . . . ?
C13 C12 C15 O5 175.1(4) . . . . ?
C20 N1 C16 C17 -0.9(7) . . . . ?
Cd1 N1 C16 C17 -179.8(4) . . . . ?
N1 C16 C17 C18 1.6(8) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C16 N1 C20 C19 0.1(6) . . . . ?
Cd1 N1 C20 C19 179.1(3) . . . . ?
C16 N1 C20 C21 -179.1(4) . . . . ?
Cd1 N1 C20 C21 -0.1(4) . . . . ?
C18 C19 C20 N1 -0.1(6) . . . . ?
C18 C19 C20 C21 179.0(4) . . . . ?
C25 N2 C21 C22 -0.6(5) . . . . ?
Cd1 N2 C21 C22 -171.5(3) . . . . ?
C25 N2 C21 C20 178.5(3) . . . . ?
Cd1 N2 C21 C20 7.5(4) . . . . ?
N1 C20 C21 N2 -4.9(5) . . . . ?
C19 C20 C21 N2 175.9(3) . . . . ?
N1 C20 C21 C22 174.1(3) . . . . ?
C19 C20 C21 C22 -5.0(6) . . . . ?
N2 C21 C22 C23 -0.3(6) . . . . ?
C20 C21 C22 C23 -179.3(4) . . . . ?
C21 C22 C23 C24 1.6(7) . . . . ?
C22 C23 C24 C25 -2.0(7) . . . . ?
C21 N2 C25 C24 0.1(6) . . . . ?
Cd1 N2 C25 C24 170.6(3) . . . . ?
C23 C24 C25 N2 1.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 967257'
