# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404928'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H36 Cl0 Co N10 O14'
_chemical_formula_weight         1059.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.6580(6)
_cell_length_b                   10.2661(7)
_cell_length_c                   13.9044(9)
_cell_angle_alpha                76.2120(10)
_cell_angle_beta                 72.9620(10)
_cell_angle_gamma                72.0970(10)
_cell_volume                     1109.39(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             545
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            8125
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         28.30
_reflns_number_total             5465
_reflns_number_gt                4749
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0577P)²+0.4391P] 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         5465
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.5000 0.5000 0.0000 0.02486(9) Uani 1 2 d S . .
O1 O 0.40624(14) 0.59089(12) -0.12944(8) 0.0299(2) Uani 1 1 d . . .
N1 N 0.57254(17) 0.29732(14) -0.04424(10) 0.0299(3) Uani 1 1 d . . .
C1 C 0.7108(2) 0.20004(19) -0.02866(13) 0.0350(4) Uani 1 1 d . . .
H1A H 0.7800 0.2196 0.0031 0.042 Uiso 1 1 calc R . .
O2 O 0.47428(15) 0.70520(11) -0.28761(8) 0.0317(2) Uani 1 1 d . . .
N2 N 0.40576(17) 0.11335(14) -0.17182(10) 0.0293(3) Uani 1 1 d . . .
H2B H 0.4529 0.0520 -0.2113 0.035 Uiso 1 1 calc R . .
C2 C 0.7542(2) 0.07213(19) -0.05794(13) 0.0359(4) Uani 1 1 d . . .
H2A H 0.8515 0.0069 -0.0466 0.043 Uiso 1 1 calc R . .
O3 O 0.64253(16) 0.95137(12) -0.31861(10) 0.0391(3) Uani 1 1 d . . .
N3 N -0.31704(17) 0.22964(14) -0.36939(11) 0.0311(3) Uani 1 1 d . . .
H3B H -0.2855 0.1424 -0.3725 0.037 Uiso 1 1 calc R . .
C3 C 0.6514(2) 0.04164(17) -0.10450(13) 0.0324(3) Uani 1 1 d . . .
H3A H 0.6782 -0.0444 -0.1245 0.039 Uiso 1 1 calc R . .
O4 O 0.79632(19) 0.80861(15) -0.42840(9) 0.0464(3) Uani 1 1 d . . .
H4A H 0.7509 0.7571 -0.4406 0.056 Uiso 1 1 calc R . .
C4 C 0.50713(19) 0.14211(16) -0.12094(11) 0.0266(3) Uani 1 1 d . . .
N4 N -0.68205(18) 0.30633(17) -0.46924(11) 0.0365(3) Uani 1 1 d . . .
N5 N 0.71100(16) 0.55685(13) -0.10410(10) 0.0268(3) Uani 1 1 d . . .
O5 O 0.15747(17) 0.25795(15) -0.10762(12) 0.0492(4) Uani 1 1 d . . .
C5 C 0.4726(2) 0.26905(16) -0.09015(12) 0.0298(3) Uani 1 1 d . . .
H5A H 0.3771 0.3369 -0.1017 0.036 Uiso 1 1 calc R . .
O6 O 0.22504(14) -0.15044(12) -0.37021(10) 0.0353(3) Uani 1 1 d . . .
H6A H 0.3038 -0.1976 -0.3455 0.053 Uiso 1 1 calc R . .
C6 C 0.2400(2) 0.17376(16) -0.16421(13) 0.0306(3) Uani 1 1 d . . .
O7 O -0.24277(19) 0.40602(13) -0.33711(14) 0.0543(4) Uani 1 1 d . . .
C7 C 0.16245(19) 0.13007(15) -0.23087(12) 0.0271(3) Uani 1 1 d . . .
C8 C 0.23272(19) 0.00542(16) -0.26841(12) 0.0291(3) Uani 1 1 d . . .
H8A H 0.3296 -0.0542 -0.2515 0.035 Uiso 1 1 calc R . .
C9 C 0.15838(19) -0.03044(16) -0.33129(12) 0.0276(3) Uani 1 1 d . . .
C10 C 0.01302(19) 0.05813(17) -0.35591(12) 0.0289(3) Uani 1 1 d . . .
H10A H -0.0371 0.0343 -0.3976 0.035 Uiso 1 1 calc R . .
C11 C -0.05710(19) 0.18210(16) -0.31817(12) 0.0271(3) Uani 1 1 d . . .
C12 C 0.01769(19) 0.21869(16) -0.25569(12) 0.0285(3) Uani 1 1 d . . .
H12A H -0.0295 0.3022 -0.2308 0.034 Uiso 1 1 calc R . .
C13 C -0.2130(2) 0.28378(16) -0.34194(13) 0.0316(3) Uani 1 1 d . . .
C14 C -0.46993(19) 0.30371(16) -0.39271(12) 0.0285(3) Uani 1 1 d . . .
C15 C -0.5349(2) 0.24265(17) -0.44572(12) 0.0313(3) Uani 1 1 d . . .
H15A H -0.4756 0.1568 -0.4650 0.038 Uiso 1 1 calc R . .
C16 C -0.7138(2) 0.4940(2) -0.39102(16) 0.0449(4) Uani 1 1 d . . .
H16A H -0.7761 0.5800 -0.3732 0.054 Uiso 1 1 calc R . .
C17 C -0.7722(2) 0.4290(2) -0.44294(15) 0.0428(4) Uani 1 1 d . . .
H17A H -0.8747 0.4703 -0.4598 0.051 Uiso 1 1 calc R . .
C18 C -0.5627(2) 0.43236(18) -0.36514(14) 0.0370(4) Uani 1 1 d . . .
H18A H -0.5230 0.4761 -0.3296 0.044 Uiso 1 1 calc R . .
C19 C 0.50196(18) 0.64837(14) -0.20252(11) 0.0239(3) Uani 1 1 d . . .
C20 C 0.66904(18) 0.64534(14) -0.18663(11) 0.0227(3) Uani 1 1 d . . .
C21 C 0.77384(18) 0.72410(15) -0.25254(11) 0.0249(3) Uani 1 1 d . . .
C22 C 0.72881(19) 0.83603(16) -0.34067(11) 0.0273(3) Uani 1 1 d . . .
C23 C 0.9293(2) 0.70411(18) -0.23365(13) 0.0354(4) Uani 1 1 d . . .
H23A H 1.0023 0.7556 -0.2761 0.043 Uiso 1 1 calc R . .
C24 C 0.8615(2) 0.53773(19) -0.08839(13) 0.0362(4) Uani 1 1 d . . .
H24A H 0.8908 0.4746 -0.0324 0.043 Uiso 1 1 calc R . .
C25 C 0.9757(2) 0.6083(2) -0.15226(15) 0.0431(4) Uani 1 1 d . . .
H25A H 1.0811 0.5915 -0.1407 0.052 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 O1 2.0877(11) 2_665 ?
Co1 O1 2.0877(11) . ?
Co1 N5 2.1157(13) 2_665 ?
Co1 N5 2.1157(13) . ?
Co1 N1 2.1639(13) . ?
Co1 N1 2.1639(13) 2_665 ?
O1 C19 1.2605(18) . ?
N1 C1 1.338(2) . ?
N1 C5 1.3439(19) . ?
C1 C2 1.376(2) . ?
O2 C19 1.2445(18) . ?
N2 C6 1.360(2) . ?
N2 C4 1.4073(18) . ?
C2 C3 1.383(2) . ?
O3 C22 1.245(2) . ?
N3 C13 1.370(2) . ?
N3 C14 1.3967(19) . ?
C3 C4 1.393(2) . ?
O4 C22 1.246(2) . ?
C4 C5 1.387(2) . ?
N4 C17 1.333(2) . ?
N4 C15 1.337(2) . ?
N5 C24 1.332(2) . ?
N5 C20 1.3485(18) . ?
O5 C6 1.221(2) . ?
O6 C9 1.3570(18) . ?
C6 C7 1.503(2) . ?
O7 C13 1.215(2) . ?
C7 C12 1.386(2) . ?
C7 C8 1.391(2) . ?
C8 C9 1.394(2) . ?
C9 C10 1.389(2) . ?
C10 C11 1.386(2) . ?
C11 C12 1.396(2) . ?
C11 C13 1.500(2) . ?
C14 C15 1.390(2) . ?
C14 C18 1.395(2) . ?
C16 C17 1.369(3) . ?
C16 C18 1.378(3) . ?
C19 C20 1.5162(19) . ?
C20 C21 1.388(2) . ?
C21 C23 1.391(2) . ?
C21 C22 1.519(2) . ?
C23 C25 1.379(2) . ?
C24 C25 1.382(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 2_665 . ?
O1 Co1 N5 78.85(4) 2_665 2_665 ?
O1 Co1 N5 101.15(4) . 2_665 ?
O1 Co1 N5 101.15(4) 2_665 . ?
O1 Co1 N5 78.85(4) . . ?
N5 Co1 N5 180.0 2_665 . ?
O1 Co1 N1 89.06(5) 2_665 . ?
O1 Co1 N1 90.94(5) . . ?
N5 Co1 N1 87.55(5) 2_665 . ?
N5 Co1 N1 92.45(5) . . ?
O1 Co1 N1 90.94(5) 2_665 2_665 ?
O1 Co1 N1 89.06(5) . 2_665 ?
N5 Co1 N1 92.45(5) 2_665 2_665 ?
N5 Co1 N1 87.55(5) . 2_665 ?
N1 Co1 N1 180.0 . 2_665 ?
C19 O1 Co1 115.25(9) . . ?
C1 N1 C5 118.82(14) . . ?
C1 N1 Co1 123.57(11) . . ?
C5 N1 Co1 117.62(11) . . ?
N1 C1 C2 122.31(15) . . ?
C6 N2 C4 125.91(13) . . ?
C1 C2 C3 119.31(15) . . ?
C13 N3 C14 125.71(13) . . ?
C2 C3 C4 118.83(15) . . ?
C5 C4 C3 118.51(14) . . ?
C5 C4 N2 122.49(14) . . ?
C3 C4 N2 118.95(14) . . ?
C17 N4 C15 122.04(15) . . ?
C24 N5 C20 119.23(13) . . ?
C24 N5 Co1 128.03(11) . . ?
C20 N5 Co1 111.37(9) . . ?
N1 C5 C4 122.23(15) . . ?
O5 C6 N2 123.31(14) . . ?
O5 C6 C7 121.26(14) . . ?
N2 C6 C7 115.43(13) . . ?
C12 C7 C8 119.92(14) . . ?
C12 C7 C6 118.15(14) . . ?
C8 C7 C6 121.93(14) . . ?
C7 C8 C9 120.20(14) . . ?
O6 C9 C10 118.47(13) . . ?
O6 C9 C8 121.63(14) . . ?
C10 C9 C8 119.90(14) . . ?
C11 C10 C9 119.81(14) . . ?
C10 C11 C12 120.42(14) . . ?
C10 C11 C13 123.03(14) . . ?
C12 C11 C13 116.55(14) . . ?
C7 C12 C11 119.76(14) . . ?
O7 C13 N3 122.97(15) . . ?
O7 C13 C11 121.36(14) . . ?
N3 C13 C11 115.67(13) . . ?
C15 C14 C18 118.02(15) . . ?
C15 C14 N3 117.12(14) . . ?
C18 C14 N3 124.85(14) . . ?
N4 C15 C14 120.51(15) . . ?
C17 C16 C18 120.12(17) . . ?
N4 C17 C16 119.89(16) . . ?
C16 C18 C14 119.42(16) . . ?
O2 C19 O1 126.34(14) . . ?
O2 C19 C20 116.50(13) . . ?
O1 C19 C20 117.15(12) . . ?
N5 C20 C21 122.02(13) . . ?
N5 C20 C19 114.67(12) . . ?
C21 C20 C19 123.29(13) . . ?
C20 C21 C23 117.64(14) . . ?
C20 C21 C22 125.14(13) . . ?
C23 C21 C22 117.14(13) . . ?
O3 C22 O4 126.01(15) . . ?
O3 C22 C21 116.43(14) . . ?
O4 C22 C21 117.06(14) . . ?
C25 C23 C21 120.27(15) . . ?
N5 C24 C25 122.40(15) . . ?
C23 C25 C24 118.29(15) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1404929'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H25 Cl0 Co N5 O13'
_chemical_formula_weight         674.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   7.2427(4)
_cell_length_b                   25.0077(14)
_cell_length_c                   15.4019(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4770(10)
_cell_angle_gamma                90.00
_cell_volume                     2751.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      28.01

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            19712
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         28.01
_reflns_number_total             6641
_reflns_number_gt                5122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0868P)²+4.6721P] 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         6641
_refine_ls_number_parameters     406
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_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 0.81731(6) 0.426129(17) 0.17466(3) 0.02172(14) Uani 1 1 d . . .
O1 O 0.2534(4) 0.45380(11) 0.04153(17) 0.0345(6) Uani 1 1 d . . .
N1 N 0.8726(4) 0.36532(11) 0.08220(19) 0.0261(6) Uani 1 1 d . . .
C1 C 0.8376(5) 0.37169(16) -0.0048(2) 0.0322(8) Uani 1 1 d . . .
H1A H 0.8002 0.4051 -0.0277 0.039 Uiso 1 1 calc R . .
O1W O 0.9212(4) 0.48589(10) 0.10123(17) 0.0326(6) Uani 1 1 d . . .
H1WA H 1.0350 0.4944 0.1019 0.039 Uiso 1 1 d R . .
H1WB H 0.8537 0.5115 0.0776 0.039 Uiso 1 1 d R . .
O2 O 0.5401(3) 0.44947(9) 0.11854(16) 0.0282(5) Uani 1 1 d . . .
N2 N 0.9957(5) 0.22149(12) 0.0939(2) 0.0329(7) Uani 1 1 d . . .
H2B H 0.9981 0.1970 0.0549 0.039 Uiso 1 1 calc R . .
C2 C 0.8553(6) 0.33020(18) -0.0620(2) 0.0396(9) Uani 1 1 d . . .
H2A H 0.8316 0.3359 -0.1224 0.048 Uiso 1 1 calc R . .
O2W O 1.0879(4) 0.41364(12) 0.24392(18) 0.0399(7) Uani 1 1 d . . .
H2WA H 1.1077 0.4389 0.2811 0.048 Uiso 1 1 d R . .
H2WB H 1.1932 0.4041 0.2315 0.048 Uiso 1 1 d R . .
N3 N 1.1998(5) 0.03589(12) 0.00507(19) 0.0290(6) Uani 1 1 d . . .
H3B H 1.1516 0.0670 -0.0065 0.035 Uiso 1 1 calc R . .
O3 O 0.4120(4) 0.36042(15) 0.27117(19) 0.0500(8) Uani 1 1 d . . .
C3 C 0.9082(6) 0.28041(16) -0.0293(2) 0.0338(8) Uani 1 1 d . . .
H3A H 0.9186 0.2520 -0.0672 0.041 Uiso 1 1 calc R . .
O3W O 1.0065(9) 0.3206(2) 0.3777(3) 0.112(2) Uani 1 1 d . . .
H3WA H 0.9977 0.2929 0.3446 0.134 Uiso 1 1 d R . .
H3WB H 0.9587 0.3465 0.3470 0.134 Uiso 1 1 d R . .
O4W O 0.9609(19) 0.1452(3) -0.0566(3) 0.231(4) Uani 1 1 d U . .
O4 O 0.7014(3) 0.36711(9) 0.24323(15) 0.0269(5) Uani 1 1 d . . .
N4 N 1.3019(4) 0.01830(11) -0.21630(18) 0.0237(6) Uani 1 1 d . . .
C4 C 0.9458(5) 0.27319(14) 0.0616(2) 0.0266(7) Uani 1 1 d . . .
N5 N 0.5325(5) 0.24040(14) 0.1822(3) 0.0484(9) Uani 1 1 d . . .
C5 C 0.9275(5) 0.31708(14) 0.1147(2) 0.0267(7) Uani 1 1 d . . .
H5A H 0.9544 0.3128 0.1754 0.032 Uiso 1 1 calc R . .
O5 O 0.5277(10) 0.19395(15) 0.1643(4) 0.123(2) Uani 1 1 d . . .
C6 C 1.0402(5) 0.20586(14) 0.1791(2) 0.0304(8) Uani 1 1 d . . .
O6 O 0.5825(7) 0.25586(15) 0.2560(3) 0.0860(15) Uani 1 1 d . . .
C7 C 1.0693(5) 0.14696(13) 0.1942(2) 0.0264(7) Uani 1 1 d . . .
O7 O 1.0519(6) 0.23678(11) 0.24108(19) 0.0604(11) Uani 1 1 d . . .
O8 O 1.0031(4) 0.05597(10) 0.36909(16) 0.0357(6) Uani 1 1 d . . .
H8B H 0.9921 0.0233 0.3683 0.054 Uiso 1 1 calc R . .
C8 C 1.1341(5) 0.11299(14) 0.1345(2) 0.0266(7) Uani 1 1 d . . .
H8A H 1.1641 0.1265 0.0823 0.032 Uiso 1 1 calc R . .
O9 O 1.2649(4) -0.02617(10) 0.11219(16) 0.0331(6) Uani 1 1 d . . .
C9 C 1.1540(5) 0.05869(13) 0.1530(2) 0.0233(6) Uani 1 1 d . . .
C10 C 1.1150(5) 0.03851(13) 0.2325(2) 0.0245(7) Uani 1 1 d . . .
H10A H 1.1325 0.0024 0.2456 0.029 Uiso 1 1 calc R . .
C11 C 1.0498(5) 0.07278(14) 0.2919(2) 0.0259(7) Uani 1 1 d . . .
C12 C 1.2127(5) 0.01905(13) 0.0896(2) 0.0237(6) Uani 1 1 d . . .
C13 C 1.2561(5) 0.00836(13) -0.0657(2) 0.0242(7) Uani 1 1 d . . .
C14 C 1.2518(5) 0.03766(13) -0.1429(2) 0.0250(7) Uani 1 1 d . . .
H14A H 1.2115 0.0730 -0.1433 0.030 Uiso 1 1 calc R . .
C15 C 1.3577(5) -0.03305(14) -0.2150(2) 0.0271(7) Uani 1 1 d . . .
H15A H 1.3938 -0.0475 -0.2653 0.033 Uiso 1 1 calc R . .
C16 C 1.3633(5) -0.06488(14) -0.1419(3) 0.0304(8) Uani 1 1 d . . .
H16A H 1.4014 -0.1003 -0.1439 0.036 Uiso 1 1 calc R . .
C17 C 1.3130(5) -0.04490(14) -0.0655(2) 0.0287(7) Uani 1 1 d . . .
H17A H 1.3169 -0.0662 -0.0158 0.034 Uiso 1 1 calc R . .
C18 C 0.3950(5) 0.42821(13) 0.0752(2) 0.0237(6) Uani 1 1 d . . .
C19 C 0.3961(5) 0.36824(14) 0.0622(2) 0.0259(7) Uani 1 1 d . . .
C20 C 0.3328(5) 0.34830(17) -0.0215(2) 0.0346(8) Uani 1 1 d . . .
H20A H 0.2824 0.3715 -0.0663 0.042 Uiso 1 1 calc R . .
C21 C 0.3440(6) 0.29430(18) -0.0389(3) 0.0432(10) Uani 1 1 d . . .
H21A H 0.3056 0.2815 -0.0958 0.052 Uiso 1 1 calc R . .
C22 C 0.4118(6) 0.25948(17) 0.0277(3) 0.0423(10) Uani 1 1 d . . .
H22A H 0.4203 0.2231 0.0163 0.051 Uiso 1 1 calc R . .
C23 C 0.4670(5) 0.27896(15) 0.1116(3) 0.0327(8) Uani 1 1 d . . .
C24 C 0.4645(5) 0.33353(13) 0.1310(2) 0.0242(7) Uani 1 1 d . . .
C25 C 0.5307(5) 0.35512(13) 0.2229(2) 0.0261(7) Uani 1 1 d . . .
C26 C 1.0275(5) 0.12704(14) 0.2724(2) 0.0294(7) Uani 1 1 d . . .
H26A H 0.9842 0.1500 0.3121 0.035 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 O4 2.072(2) . ?
Co1 O1W 2.088(2) . ?
Co1 O2W 2.095(3) . ?
Co1 O2 2.132(2) . ?
Co1 N1 2.165(3) . ?
Co1 N4 2.197(3) 4_566 ?
O1 C18 1.247(4) . ?
N1 C1 1.332(5) . ?
N1 C5 1.341(4) . ?
C1 C2 1.380(6) . ?
O2 C18 1.266(4) . ?
N2 C6 1.356(5) . ?
N2 C4 1.411(4) . ?
C2 C3 1.373(6) . ?
N3 C12 1.357(4) . ?
N3 C13 1.406(4) . ?
O3 C25 1.232(4) . ?
C3 C4 1.393(5) . ?
O4 C25 1.261(4) . ?
N4 C14 1.334(4) . ?
N4 C15 1.346(4) . ?
N4 Co1 2.197(3) 4_665 ?
C4 C5 1.388(5) . ?
N5 O5 1.193(5) . ?
N5 O6 1.199(6) . ?
N5 C23 1.473(6) . ?
C6 O7 1.221(5) . ?
C6 C7 1.501(5) . ?
C7 C26 1.382(5) . ?
C7 C8 1.389(5) . ?
O8 C11 1.355(4) . ?
C8 C9 1.390(5) . ?
O9 C12 1.224(4) . ?
C9 C10 1.395(5) . ?
C9 C12 1.501(5) . ?
C10 C11 1.393(5) . ?
C11 C26 1.394(5) . ?
C13 C14 1.392(5) . ?
C13 C17 1.394(5) . ?
C15 C16 1.373(5) . ?
C16 C17 1.381(5) . ?
C18 C19 1.513(5) . ?
C19 C20 1.387(5) . ?
C19 C24 1.396(5) . ?
C20 C21 1.382(6) . ?
C21 C22 1.374(7) . ?
C22 C23 1.377(6) . ?
C23 C24 1.398(5) . ?
C24 C25 1.517(5) . ?

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 Co1 O1W 177.09(10) . . ?
O4 Co1 O2W 93.32(11) . . ?
O1W Co1 O2W 89.55(12) . . ?
O4 Co1 O2 88.17(10) . . ?
O1W Co1 O2 89.07(10) . . ?
O2W Co1 O2 170.65(10) . . ?
O4 Co1 N1 88.24(10) . . ?
O1W Co1 N1 91.39(11) . . ?
O2W Co1 N1 88.36(11) . . ?
O2 Co1 N1 100.92(10) . . ?
O4 Co1 N4 89.14(10) . 4_566 ?
O1W Co1 N4 91.69(11) . 4_566 ?
O2W Co1 N4 82.30(10) . 4_566 ?
O2 Co1 N4 88.50(10) . 4_566 ?
N1 Co1 N4 170.14(11) . 4_566 ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Co1 123.6(2) . . ?
C5 N1 Co1 117.5(2) . . ?
N1 C1 C2 122.0(3) . . ?
C18 O2 Co1 138.0(2) . . ?
C6 N2 C4 127.7(3) . . ?
C3 C2 C1 119.8(3) . . ?
C12 N3 C13 127.5(3) . . ?
C2 C3 C4 118.8(3) . . ?
C25 O4 Co1 120.4(2) . . ?
C14 N4 C15 117.2(3) . . ?
C14 N4 Co1 118.3(2) . 4_665 ?
C15 N4 Co1 124.2(2) . 4_665 ?
C5 C4 C3 117.9(3) . . ?
C5 C4 N2 124.1(3) . . ?
C3 C4 N2 118.0(3) . . ?
O5 N5 O6 121.7(5) . . ?
O5 N5 C23 118.2(5) . . ?
O6 N5 C23 120.0(4) . . ?
N1 C5 C4 122.9(3) . . ?
O7 C6 N2 123.3(3) . . ?
O7 C6 C7 120.7(3) . . ?
N2 C6 C7 116.0(3) . . ?
C26 C7 C8 120.2(3) . . ?
C26 C7 C6 116.3(3) . . ?
C8 C7 C6 123.5(3) . . ?
C7 C8 C9 119.8(3) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 C12 122.9(3) . . ?
C10 C9 C12 116.9(3) . . ?
C11 C10 C9 119.6(3) . . ?
O8 C11 C10 123.1(3) . . ?
O8 C11 C26 117.1(3) . . ?
C10 C11 C26 119.8(3) . . ?
O9 C12 N3 121.9(3) . . ?
O9 C12 C9 122.2(3) . . ?
N3 C12 C9 115.9(3) . . ?
C14 C13 C17 118.0(3) . . ?
C14 C13 N3 115.8(3) . . ?
C17 C13 N3 126.1(3) . . ?
N4 C14 C13 124.2(3) . . ?
N4 C15 C16 122.3(3) . . ?
C15 C16 C17 120.8(3) . . ?
C16 C17 C13 117.6(3) . . ?
O1 C18 O2 123.9(3) . . ?
O1 C18 C19 118.4(3) . . ?
O2 C18 C19 117.6(3) . . ?
C20 C19 C24 120.2(3) . . ?
C20 C19 C18 118.1(3) . . ?
C24 C19 C18 121.6(3) . . ?
C21 C20 C19 120.7(4) . . ?
C22 C21 C20 120.0(4) . . ?
C21 C22 C23 119.3(4) . . ?
C22 C23 C24 122.3(4) . . ?
C22 C23 N5 118.0(4) . . ?
C24 C23 N5 119.7(4) . . ?
C19 C24 C23 117.4(3) . . ?
C19 C24 C25 120.4(3) . . ?
C23 C24 C25 122.3(3) . . ?
O3 C25 O4 125.3(3) . . ?
O3 C25 C24 117.1(3) . . ?
O4 C25 C24 117.6(3) . . ?
C7 C26 C11 120.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.312
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1404930'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Cl0 Co N4 O11'
_chemical_formula_weight         629.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0924(6)
_cell_length_b                   11.0595(7)
_cell_length_c                   13.9619(8)
_cell_angle_alpha                66.8310(10)
_cell_angle_beta                 83.4210(10)
_cell_angle_gamma                71.2790(10)
_cell_volume                     1356.78(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      28.36

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             650
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            10098
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.36
_reflns_number_total             6710
_reflns_number_gt                5168
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0575P)²+0.2019P] 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         6710
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.17648(3) 0.48219(3) 0.90908(2) 0.02023(9) Uani 1 1 d . . .
O2 O -0.02412(15) 0.54816(17) 1.15071(13) 0.0296(4) Uani 1 1 d . . .
O3 O 0.61820(15) 0.50371(17) 1.09685(12) 0.0277(3) Uani 1 1 d . . .
O4 O 0.67152(16) 0.51945(18) 1.23785(13) 0.0325(4) Uani 1 1 d . . .
O6 O -0.67227(17) 1.26323(17) 0.36163(13) 0.0346(4) Uani 1 1 d . . .
H6A H -0.6945 1.2927 0.4085 0.052 Uiso 1 1 calc R . .
C23 C 0.5819(2) 0.5223(2) 1.18209(17) 0.0230(4) Uani 1 1 d . . .
O1 O 0.15144(16) 0.47847(18) 1.05463(12) 0.0304(4) Uani 1 1 d . . .
N4 N -0.25886(19) 0.74259(19) 0.03395(14) 0.0253(4) Uani 1 1 d . . .
C22 C 0.4302(2) 0.5531(2) 1.20876(16) 0.0218(4) Uani 1 1 d . . .
O7 O -0.2195(2) 0.81613(18) 0.29399(13) 0.0427(5) Uani 1 1 d . . .
N3 N -0.3421(2) 0.99839(19) 0.15777(14) 0.0275(4) Uani 1 1 d . . .
H3B H -0.3908 1.0839 0.1381 0.033 Uiso 1 1 calc R . .
C21 C 0.3383(2) 0.5287(2) 1.15644(16) 0.0204(4) Uani 1 1 d . . .
H21A H 0.3727 0.4901 1.1068 0.024 Uiso 1 1 calc R . .
N2 N -0.1305(2) 0.9340(2) 0.60184(15) 0.0316(5) Uani 1 1 d . . .
H2B H -0.1074 0.8793 0.5687 0.038 Uiso 1 1 calc R . .
C19 C 0.1011(2) 0.5278(2) 1.12255(16) 0.0199(4) Uani 1 1 d . . .
O5 O -0.2715(2) 1.1412(2) 0.59813(16) 0.0506(5) Uani 1 1 d . . .
C20 C 0.1962(2) 0.5609(2) 1.17703(15) 0.0196(4) Uani 1 1 d . . .
N1 N 0.08534(19) 0.7019(2) 0.83420(15) 0.0274(4) Uani 1 1 d . . .
C13 C -0.2992(2) 0.9341(2) 0.25851(17) 0.0287(5) Uani 1 1 d . . .
C5 C 0.0112(2) 0.7538(2) 0.74573(18) 0.0285(5) Uani 1 1 d . . .
H5A H 0.0023 0.6929 0.7180 0.034 Uiso 1 1 calc R . .
C14 C -0.3151(2) 0.9396(2) 0.08135(17) 0.0251(4) Uani 1 1 d . . .
C26 C 0.1441(2) 0.6213(2) 1.24953(17) 0.0268(5) Uani 1 1 d . . .
H26A H 0.0489 0.6443 1.2633 0.032 Uiso 1 1 calc R . .
C8 C -0.4528(2) 1.1609(2) 0.45535(17) 0.0270(5) Uani 1 1 d . . .
H8A H -0.4849 1.2113 0.4977 0.032 Uiso 1 1 calc R . .
C25 C 0.2350(2) 0.6472(2) 1.30144(18) 0.0301(5) Uani 1 1 d . . .
H25A H 0.2002 0.6879 1.3498 0.036 Uiso 1 1 calc R . .
C6 C -0.2378(2) 1.0509(2) 0.56181(18) 0.0291(5) Uani 1 1 d . . .
C4 C -0.0530(2) 0.8937(2) 0.69334(17) 0.0259(5) Uani 1 1 d . . .
C15 C -0.3330(3) 1.0261(2) -0.02289(18) 0.0320(5) Uani 1 1 d . . .
H15A H -0.3574 1.1212 -0.0425 0.038 Uiso 1 1 calc R . .
C2 C 0.0379(3) 0.9308(3) 0.8257(2) 0.0352(6) Uani 1 1 d . . .
H2A H 0.0481 0.9894 0.8553 0.042 Uiso 1 1 calc R . .
C10 C -0.4875(2) 1.1094(2) 0.31045(17) 0.0274(5) Uani 1 1 d . . .
H10A H -0.5430 1.1245 0.2557 0.033 Uiso 1 1 calc R . .
C1 C 0.0972(2) 0.7903(2) 0.87366(19) 0.0310(5) Uani 1 1 d . . .
H1A H 0.1472 0.7557 0.9356 0.037 Uiso 1 1 calc R . .
C24 C 0.3772(2) 0.6130(2) 1.28167(18) 0.0278(5) Uani 1 1 d . . .
H24A H 0.4374 0.6300 1.3172 0.033 Uiso 1 1 calc R . .
C12 C -0.2695(2) 0.9930(2) 0.40756(17) 0.0271(5) Uani 1 1 d . . .
H12A H -0.1811 0.9285 0.4189 0.032 Uiso 1 1 calc R . .
C7 C -0.3186(2) 1.0666(2) 0.47186(16) 0.0247(4) Uani 1 1 d . . .
C9 C -0.5385(2) 1.1802(2) 0.37680(17) 0.0253(5) Uani 1 1 d . . .
C11 C -0.3539(2) 1.0166(2) 0.32597(16) 0.0258(5) Uani 1 1 d . . .
C3 C -0.0367(3) 0.9847(2) 0.7335(2) 0.0341(5) Uani 1 1 d . . .
H3A H -0.0749 1.0795 0.6993 0.041 Uiso 1 1 calc R . .
C18 C -0.2771(2) 0.7977(2) 0.10665(17) 0.0265(5) Uani 1 1 d . . .
H18A H -0.2639 0.7389 0.1764 0.032 Uiso 1 1 calc R . .
C16 C -0.3140(3) 0.9687(3) -0.09735(18) 0.0346(6) Uani 1 1 d . . .
H16A H -0.3262 1.0249 -0.1677 0.041 Uiso 1 1 calc R . .
C17 C -0.2768(2) 0.8273(2) -0.06606(18) 0.0292(5) Uani 1 1 d . . .
H17A H -0.2637 0.7895 -0.1166 0.035 Uiso 1 1 calc R . .
O1W O -0.44322(19) 1.28457(17) 0.06798(13) 0.0383(4) Uani 1 1 d . . .
H1WA H -0.3897 1.3293 0.0699 0.046 Uiso 1 1 d R . .
H1WB H -0.4969 1.3339 0.0150 0.046 Uiso 1 1 d R . .
O2W O -0.2339(2) 0.6293(2) 0.48936(15) 0.0485(5) Uani 1 1 d . . .
H2WA H -0.2500 0.6423 0.4260 0.058 Uiso 1 1 d R . .
H2WB H -0.2876 0.5848 0.5277 0.058 Uiso 1 1 d R . .
O3W O 0.7148(2) 0.4191(2) 1.44787(15) 0.0551(6) Uani 1 1 d . . .
H3WA H 0.6700 0.4389 1.3930 0.066 Uiso 1 1 d R . .
H3WB H 0.6975 0.3489 1.4947 0.066 Uiso 1 1 d R . .
O4W O -0.0099(2) 0.7065(2) 0.52940(19) 0.0669(7) Uani 1 1 d . . .
H4WA H 0.0150 0.6471 0.5897 0.080 Uiso 1 1 d R . .
H4WB H 0.0029 0.6624 0.4883 0.080 Uiso 1 1 d 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 O1 2.0045(15) . ?
Co1 O2 2.0051(15) 2_567 ?
Co1 O3 2.1172(15) 2_667 ?
Co1 N1 2.1519(19) . ?
Co1 N4 2.1847(19) 2_566 ?
O2 C19 1.256(2) . ?
O2 Co1 2.0051(15) 2_567 ?
O3 C23 1.280(3) . ?
O3 Co1 2.1172(15) 2_667 ?
O4 C23 1.244(2) . ?
O6 C9 1.351(3) . ?
C23 C22 1.495(3) . ?
O1 C19 1.254(2) . ?
N4 C17 1.334(3) . ?
N4 C18 1.344(3) . ?
N4 Co1 2.1847(18) 2_566 ?
C22 C21 1.392(3) . ?
C22 C24 1.392(3) . ?
O7 C13 1.226(3) . ?
N3 C13 1.351(3) . ?
N3 C14 1.415(3) . ?
C21 C20 1.387(3) . ?
N2 C6 1.352(3) . ?
N2 C4 1.414(3) . ?
C19 C20 1.498(3) . ?
O5 C6 1.229(3) . ?
C20 C26 1.390(3) . ?
N1 C1 1.337(3) . ?
N1 C5 1.339(3) . ?
C13 C11 1.503(3) . ?
C5 C4 1.387(3) . ?
C14 C15 1.386(3) . ?
C14 C18 1.394(3) . ?
C26 C25 1.391(3) . ?
C8 C9 1.382(3) . ?
C8 C7 1.396(3) . ?
C25 C24 1.386(3) . ?
C6 C7 1.498(3) . ?
C4 C3 1.388(3) . ?
C15 C16 1.384(3) . ?
C2 C1 1.377(3) . ?
C2 C3 1.381(3) . ?
C10 C11 1.386(3) . ?
C10 C9 1.393(3) . ?
C12 C7 1.389(3) . ?
C12 C11 1.392(3) . ?
C16 C17 1.379(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 117.17(7) . 2_567 ?
O1 Co1 O3 91.72(6) . 2_667 ?
O2 Co1 O3 150.47(6) 2_567 2_667 ?
O1 Co1 N1 95.33(7) . . ?
O2 Co1 N1 90.22(7) 2_567 . ?
O3 Co1 N1 93.19(7) 2_667 . ?
O1 Co1 N4 91.71(7) . 2_566 ?
O2 Co1 N4 83.17(7) 2_567 2_566 ?
O3 Co1 N4 90.39(7) 2_667 2_566 ?
N1 Co1 N4 172.00(7) . 2_566 ?
C19 O2 Co1 126.31(14) . 2_567 ?
C23 O3 Co1 97.50(12) . 2_667 ?
O4 C23 O3 119.81(19) . . ?
O4 C23 C22 122.15(19) . . ?
O3 C23 C22 117.98(18) . . ?
C19 O1 Co1 154.56(15) . . ?
C17 N4 C18 118.5(2) . . ?
C17 N4 Co1 125.34(15) . 2_566 ?
C18 N4 Co1 115.68(15) . 2_566 ?
C21 C22 C24 118.97(19) . . ?
C21 C22 C23 119.97(18) . . ?
C24 C22 C23 120.96(19) . . ?
C13 N3 C14 126.73(19) . . ?
C20 C21 C22 121.14(18) . . ?
C6 N2 C4 125.81(19) . . ?
O1 C19 O2 124.32(19) . . ?
O1 C19 C20 118.70(18) . . ?
O2 C19 C20 116.95(18) . . ?
C21 C20 C26 119.48(19) . . ?
C21 C20 C19 119.71(18) . . ?
C26 C20 C19 120.80(18) . . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Co1 122.52(15) . . ?
C5 N1 Co1 119.62(15) . . ?
O7 C13 N3 123.0(2) . . ?
O7 C13 C11 121.1(2) . . ?
N3 C13 C11 115.95(19) . . ?
N1 C5 C4 123.4(2) . . ?
C15 C14 C18 118.3(2) . . ?
C15 C14 N3 119.0(2) . . ?
C18 C14 N3 122.6(2) . . ?
C20 C26 C25 119.7(2) . . ?
C9 C8 C7 120.8(2) . . ?
C24 C25 C26 120.5(2) . . ?
O5 C6 N2 122.2(2) . . ?
O5 C6 C7 120.1(2) . . ?
N2 C6 C7 117.71(19) . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 N2 117.45(19) . . ?
C3 C4 N2 124.4(2) . . ?
C16 C15 C14 119.0(2) . . ?
C1 C2 C3 120.0(2) . . ?
C11 C10 C9 120.1(2) . . ?
N1 C1 C2 122.3(2) . . ?
C25 C24 C22 120.1(2) . . ?
C7 C12 C11 119.4(2) . . ?
C12 C7 C8 119.7(2) . . ?
C12 C7 C6 124.4(2) . . ?
C8 C7 C6 115.85(19) . . ?
O6 C9 C8 123.3(2) . . ?
O6 C9 C10 117.38(19) . . ?
C8 C9 C10 119.3(2) . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 C13 121.0(2) . . ?
C12 C11 C13 118.31(19) . . ?
C2 C3 C4 118.3(2) . . ?
N4 C18 C14 122.4(2) . . ?
C17 C16 C15 119.3(2) . . ?
N4 C17 C16 122.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1404931'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cl0 Co N4 O11'
_chemical_formula_weight         627.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0129(19)
_cell_length_b                   10.724(2)
_cell_length_c                   13.961(3)
_cell_angle_alpha                73.385(3)
_cell_angle_beta                 73.609(4)
_cell_angle_gamma                64.888(3)
_cell_volume                     1278.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      28.31

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            9413
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         28.31
_reflns_number_total             6303
_reflns_number_gt                4941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.1425P)²+1.6533P] 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         6303
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.1969
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      7.947
_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 0.7150(4) 0.3683(4) 0.0300(3) 0.0199(13) Uani 1 1 d . . .
O1 O 0.915(2) 0.376(2) 0.0517(19) 0.031(5) Uani 1 1 d . . .
N1 N 0.636(3) 0.349(3) 0.195(2) 0.029(5) Uani 1 1 d . . .
C1 C 0.653(4) 0.434(4) 0.240(3) 0.034(7) Uani 1 1 d . . .
H1A H 0.7102 0.4878 0.2026 0.041 Uiso 1 1 calc R . .
O1W O 0.122(4) 0.071(3) 0.856(2) 0.059(9) Uani 1 1 d . . .
H1WA H 0.0502 0.1097 0.9013 0.071 Uiso 1 1 d R . .
H1WB H 0.1397 -0.0165 0.8719 0.071 Uiso 1 1 d R . .
O2 O 0.926(2) 0.175(2) 0.0346(19) 0.032(5) Uani 1 1 d . . .
N2 N 0.399(3) 0.197(3) 0.408(2) 0.031(6) Uani 1 1 d . . .
H2B H 0.3317 0.2303 0.4580 0.037 Uiso 1 1 calc R . .
C2 C 0.588(4) 0.445(4) 0.341(3) 0.039(8) Uani 1 1 d . . .
H2A H 0.6009 0.5067 0.3698 0.047 Uiso 1 1 calc R . .
O2W O 0.675(4) -0.208(4) 0.233(3) 0.059(8) Uani 1 1 d . . .
H2WA H 0.7529 -0.2603 0.1992 0.070 Uiso 1 1 d R . .
H2WB H 0.6940 -0.1394 0.2375 0.070 Uiso 1 1 d R . .
O3 O 1.410(2) -0.145(2) 0.1767(17) 0.029(5) Uani 1 1 d . . .
H3C H 1.4898 -0.1612 0.1925 0.043 Uiso 1 1 calc R . .
N3 N 0.217(3) -0.280(3) 0.3486(19) 0.031(6) Uani 1 1 d . . .
H3B H 0.2660 -0.2289 0.3120 0.037 Uiso 1 1 calc R . .
C3 C 0.506(4) 0.366(4) 0.397(3) 0.035(7) Uani 1 1 d . . .
H3A H 0.4617 0.3729 0.4640 0.042 Uiso 1 1 calc R . .
O3W O 0.245(4) -0.652(4) 0.579(3) 0.065(9) Uani 1 1 d . . .
H3WA H 0.1988 -0.5667 0.5859 0.078 Uiso 1 1 d R . .
H3WB H 0.1796 -0.6888 0.5936 0.078 Uiso 1 1 d RD . .
O4 O 0.504(3) 0.020(3) 0.323(2) 0.044(6) Uani 1 1 d . . .
N4 N 0.213(3) -0.406(3) 0.1335(19) 0.027(5) Uani 1 1 d . . .
C4 C 0.489(4) 0.275(3) 0.351(2) 0.028(6) Uani 1 1 d . . .
O5 O 0.059(3) -0.017(3) 0.710(2) 0.050(7) Uani 1 1 d . . .
H5B H 0.1038 0.0090 0.7367 0.075 Uiso 1 1 calc R . .
C5 C 0.556(4) 0.271(3) 0.250(2) 0.028(6) Uani 1 1 d . . .
H5A H 0.5433 0.2122 0.2181 0.034 Uiso 1 1 calc R . .
O6 O 0.116(4) -0.354(3) 0.511(2) 0.053(8) Uani 1 1 d . . .
C6 C 0.410(4) 0.074(3) 0.391(2) 0.029(6) Uani 1 1 d . . .
C7 C 0.303(4) 0.007(3) 0.459(2) 0.027(6) Uani 1 1 d . . .
O7 O 0.603(2) 0.248(2) 0.0312(17) 0.025(4) Uani 1 1 d . . .
O8 O 0.588(3) 0.572(2) 0.0281(19) 0.031(5) Uani 1 1 d . . .
C8 C 0.226(4) 0.033(4) 0.556(3) 0.032(7) Uani 1 1 d . . .
H8A H 0.2357 0.0997 0.5813 0.039 Uiso 1 1 calc RD . .
C9 C 0.136(4) -0.037(4) 0.616(2) 0.033(7) Uani 1 1 d . . .
C10 C 0.120(4) -0.137(4) 0.578(3) 0.032(7) Uani 1 1 d . . .
H10A H 0.0596 -0.1859 0.6183 0.039 Uiso 1 1 calc R . .
C11 C 0.196(4) -0.164(3) 0.482(2) 0.028(6) Uani 1 1 d . . .
C12 C 0.287(4) -0.093(3) 0.423(2) 0.029(6) Uani 1 1 d . . .
H12A H 0.3383 -0.1124 0.3585 0.035 Uiso 1 1 calc R . .
C13 C 0.173(4) -0.275(3) 0.449(2) 0.030(7) Uani 1 1 d . . .
C14 C 0.190(4) -0.362(3) 0.298(2) 0.026(6) Uani 1 1 d . . .
C15 C 0.118(4) -0.454(4) 0.343(3) 0.039(8) Uani 1 1 d . . .
H15A H 0.0871 -0.4721 0.4136 0.047 Uiso 1 1 calc R . .
C16 C 0.092(5) -0.519(5) 0.282(3) 0.048(10) Uani 1 1 d . . .
H16A H 0.0429 -0.5816 0.3107 0.057 Uiso 1 1 calc R . .
C17 C 0.138(4) -0.491(4) 0.179(3) 0.039(8) Uani 1 1 d . . .
H17A H 0.1153 -0.5327 0.1387 0.046 Uiso 1 1 calc R . .
C18 C 0.239(4) -0.345(3) 0.193(2) 0.027(6) Uani 1 1 d . . .
H18A H 0.2929 -0.2865 0.1625 0.032 Uiso 1 1 calc R . .
C19 C 1.148(3) 0.185(3) 0.062(2) 0.021(5) Uani 1 1 d . . .
C20 C 1.233(3) 0.269(3) 0.029(2) 0.022(5) Uani 1 1 d . . .
H20A H 1.1922 0.3616 -0.0047 0.026 Uiso 1 1 calc R . .
C21 C 1.379(3) 0.214(3) 0.045(2) 0.020(5) Uani 1 1 d . . .
C22 C 1.440(3) 0.075(3) 0.095(2) 0.022(5) Uani 1 1 d . . .
H22A H 1.5380 0.0389 0.1067 0.026 Uiso 1 1 calc R . .
C23 C 1.355(3) -0.008(3) 0.127(2) 0.022(5) Uani 1 1 d . . .
C24 C 1.209(3) 0.045(3) 0.109(2) 0.023(6) Uani 1 1 d . . .
H24A H 1.1533 -0.0113 0.1282 0.028 Uiso 1 1 calc R . .
C25 C 0.987(3) 0.249(3) 0.049(2) 0.024(6) Uani 1 1 d . . .
C26 C 0.530(3) 0.696(3) -0.014(2) 0.019(5) Uani 1 1 d . . .


_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 O8 2.00(2) . ?
Co1 O7 2.034(19) . ?
Co1 O1 2.15(2) . ?
Co1 N4 2.16(3) 2_655 ?
Co1 N1 2.19(3) . ?
Co1 O2 2.25(2) . ?
O1 C25 1.25(4) . ?
N1 C5 1.34(4) . ?
N1 C1 1.34(4) . ?
C1 C2 1.39(5) . ?
O2 C25 1.26(3) . ?
N2 C6 1.36(4) . ?
N2 C4 1.41(4) . ?
C2 C3 1.37(5) . ?
O3 C23 1.37(4) . ?
N3 C13 1.36(4) . ?
N3 C14 1.41(4) . ?
C3 C4 1.39(4) . ?
O4 C6 1.21(4) . ?
N4 C18 1.33(4) . ?
N4 C17 1.33(4) . ?
N4 Co1 2.16(3) 2_655 ?
C4 C5 1.39(4) . ?
O5 C9 1.35(4) . ?
O6 C13 1.22(4) . ?
C6 C7 1.50(4) . ?
C7 C12 1.40(4) . ?
C7 C8 1.40(4) . ?
O7 C26 1.26(3) 2_665 ?
O8 C26 1.25(4) . ?
C8 C9 1.36(5) . ?
C9 C10 1.40(5) . ?
C10 C11 1.38(4) . ?
C11 C12 1.38(4) . ?
C11 C13 1.51(4) . ?
C14 C15 1.38(4) . ?
C14 C18 1.39(4) . ?
C15 C16 1.38(5) . ?
C16 C17 1.37(5) . ?
C19 C24 1.39(4) . ?
C19 C20 1.39(4) . ?
C19 C25 1.51(4) . ?
C20 C21 1.39(4) . ?
C21 C22 1.39(4) . ?
C21 C26 1.50(4) 2_765 ?
C22 C23 1.39(4) . ?
C23 C24 1.39(4) . ?
C26 O7 1.26(3) 2_665 ?
C26 C21 1.50(4) 2_765 ?

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 Co1 O7 114.7(9) . . ?
O8 Co1 O1 96.7(9) . . ?
O7 Co1 O1 147.7(9) . . ?
O8 Co1 N4 91.8(10) . 2_655 ?
O7 Co1 N4 95.1(9) . 2_655 ?
O1 Co1 N4 91.1(10) . 2_655 ?
O8 Co1 N1 83.7(10) . . ?
O7 Co1 N1 88.2(9) . . ?
O1 Co1 N1 87.9(10) . . ?
N4 Co1 N1 175.3(10) 2_655 . ?
O8 Co1 O2 156.2(9) . . ?
O7 Co1 O2 89.1(8) . . ?
O1 Co1 O2 59.6(8) . . ?
N4 Co1 O2 86.7(10) 2_655 . ?
N1 Co1 O2 96.8(10) . . ?
C25 O1 Co1 92.2(18) . . ?
C5 N1 C1 119(3) . . ?
C5 N1 Co1 124(2) . . ?
C1 N1 Co1 117(2) . . ?
N1 C1 C2 122(3) . . ?
C25 O2 Co1 87.3(18) . . ?
C6 N2 C4 126(3) . . ?
C3 C2 C1 120(3) . . ?
C13 N3 C14 127(3) . . ?
C2 C3 C4 119(3) . . ?
C18 N4 C17 117(3) . . ?
C18 N4 Co1 122(2) . 2_655 ?
C17 N4 Co1 121(2) . 2_655 ?
C3 C4 C5 118(3) . . ?
C3 C4 N2 119(3) . . ?
C5 C4 N2 123(3) . . ?
N1 C5 C4 123(3) . . ?
O4 C6 N2 121(3) . . ?
O4 C6 C7 121(3) . . ?
N2 C6 C7 118(3) . . ?
C12 C7 C8 119(3) . . ?
C12 C7 C6 116(3) . . ?
C8 C7 C6 125(3) . . ?
C26 O7 Co1 120.9(18) 2_665 . ?
C26 O8 Co1 154(2) . . ?
C9 C8 C7 122(3) . . ?
O5 C9 C8 124(3) . . ?
O5 C9 C10 117(3) . . ?
C8 C9 C10 119(3) . . ?
C11 C10 C9 120(3) . . ?
C10 C11 C12 120(3) . . ?
C10 C11 C13 116(3) . . ?
C12 C11 C13 123(3) . . ?
C11 C12 C7 120(3) . . ?
O6 C13 N3 123(3) . . ?
O6 C13 C11 120(3) . . ?
N3 C13 C11 117(3) . . ?
C15 C14 C18 118(3) . . ?
C15 C14 N3 125(3) . . ?
C18 C14 N3 117(3) . . ?
C14 C15 C16 118(3) . . ?
C17 C16 C15 120(3) . . ?
N4 C17 C16 123(3) . . ?
N4 C18 C14 124(3) . . ?
C24 C19 C20 121(3) . . ?
C24 C19 C25 120(2) . . ?
C20 C19 C25 119(3) . . ?
C21 C20 C19 119(3) . . ?
C20 C21 C22 120(2) . . ?
C20 C21 C26 120(2) . 2_765 ?
C22 C21 C26 119(2) . 2_765 ?
C21 C22 C23 120(3) . . ?
O3 C23 C24 118(2) . . ?
O3 C23 C22 122(3) . . ?
C24 C23 C22 120(3) . . ?
C19 C24 C23 119(2) . . ?
O1 C25 O2 121(3) . . ?
O1 C25 C19 119(2) . . ?
O2 C25 C19 121(3) . . ?
O8 C26 O7 124(2) . 2_665 ?
O8 C26 C21 118(2) . 2_765 ?
O7 C26 C21 118(2) 2_665 2_765 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.681
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1404932'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Cl0 Co N4 O9'
_chemical_formula_weight         607.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.9555(6)
_cell_length_b                   16.4810(10)
_cell_length_c                   16.1393(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6730(10)
_cell_angle_gamma                90.00
_cell_volume                     2602.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      24.95

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_T_max  0.7962
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            12956
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         24.95
_reflns_number_total             4549
_reflns_number_gt                3586
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0607P)²+1.3140P] 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         4549
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.99141(4) 0.14933(2) 0.45688(2) 0.02349(13) Uani 1 1 d . . .
O1 O 1.0911(2) 0.04315(14) 0.37283(15) 0.0466(6) Uani 1 1 d . . .
N1 N 1.0273(2) 0.25210(14) 0.53399(14) 0.0276(5) Uani 1 1 d . . .
O1W O 1.0609(2) 0.07473(12) 0.56649(13) 0.0350(5) Uani 1 1 d . . .
H1WA H 1.0184 0.0515 0.6010 0.042 Uiso 1 1 d R . .
H1WB H 1.1435 0.0598 0.5791 0.042 Uiso 1 1 d R . .
C1 C 1.1400(3) 0.25609(18) 0.59413(19) 0.0338(7) Uani 1 1 d . . .
H1A H 1.2007 0.2127 0.6007 0.041 Uiso 1 1 calc R . .
N2 N 0.8726(3) 0.45003(15) 0.56495(16) 0.0367(6) Uani 1 1 d . . .
H2B H 0.8725 0.4791 0.6092 0.044 Uiso 1 1 calc R . .
O2 O 1.1937(2) 0.14660(14) 0.44224(16) 0.0470(6) Uani 1 1 d . . .
C2 C 1.1688(3) 0.32254(19) 0.6467(2) 0.0393(8) Uani 1 1 d . . .
H2A H 1.2470 0.3235 0.6884 0.047 Uiso 1 1 calc R . .
O2W O 0.8737(3) 0.00248(14) 0.23881(14) 0.0523(6) Uani 1 1 d . . .
O3 O 1.81960(18) 0.08182(11) 0.44359(13) 0.0313(5) Uani 1 1 d . . .
N3 N 0.3252(2) 0.71054(15) 0.35582(15) 0.0342(6) Uani 1 1 d . . .
H3B H 0.3488 0.7447 0.3962 0.041 Uiso 1 1 calc R . .
C3 C 1.0806(3) 0.38673(19) 0.6363(2) 0.0371(7) Uani 1 1 d . . .
H3A H 1.0982 0.4318 0.6713 0.044 Uiso 1 1 calc R . .
O4 O 1.6968(2) 0.17107(13) 0.50025(15) 0.0431(6) Uani 1 1 d . . .
N4 N 0.0768(2) 0.71682(14) 0.15513(14) 0.0272(5) Uani 1 1 d . . .
C4 C 0.9643(3) 0.38472(18) 0.57330(18) 0.0304(7) Uani 1 1 d . . .
O5 O 0.7769(3) 0.43605(15) 0.42793(15) 0.0630(8) Uani 1 1 d . . .
C5 C 0.9411(3) 0.31507(17) 0.52368(17) 0.0276(6) Uani 1 1 d . . .
H5A H 0.8631 0.3123 0.4820 0.033 Uiso 1 1 calc R . .
O6 O 0.3739(3) 0.58830(14) 0.30531(15) 0.0549(7) Uani 1 1 d . . .
C6 C 0.7841(3) 0.47207(18) 0.4945(2) 0.0357(7) Uani 1 1 d . . .
O7 O 0.6597(2) 0.71417(13) 0.64075(13) 0.0436(6) Uani 1 1 d . . .
H7A H 0.6992 0.7553 0.6297 0.065 Uiso 1 1 calc R . .
C7 C 0.6960(3) 0.54462(17) 0.50199(19) 0.0302(7) Uani 1 1 d . . .
C8 C 0.7165(3) 0.59663(16) 0.57089(19) 0.0303(7) Uani 1 1 d . . .
H8A H 0.7851 0.5857 0.6170 0.036 Uiso 1 1 calc R . .
C9 C 0.6354(3) 0.66429(16) 0.57098(18) 0.0296(7) Uani 1 1 d . . .
C10 C 0.5301(3) 0.68043(18) 0.50447(18) 0.0318(7) Uani 1 1 d . . .
H10A H 0.4743 0.7255 0.5058 0.038 Uiso 1 1 calc R . .
C11 C 0.5085(3) 0.62820(18) 0.43531(18) 0.0290(7) Uani 1 1 d . . .
C12 C 0.5917(3) 0.56121(18) 0.43403(19) 0.0324(7) Uani 1 1 d . . .
H12A H 0.5779 0.5270 0.3874 0.039 Uiso 1 1 calc R . .
C13 C 0.3976(3) 0.64050(18) 0.36034(19) 0.0334(7) Uani 1 1 d . . .
C14 C 0.2149(3) 0.73335(17) 0.29167(18) 0.0277(6) Uani 1 1 d . . .
C15 C 0.1336(3) 0.79768(18) 0.30798(19) 0.0346(7) Uani 1 1 d . . .
H15A H 0.1532 0.8254 0.3590 0.041 Uiso 1 1 calc R . .
C16 C 0.0234(3) 0.8198(2) 0.2475(2) 0.0402(8) Uani 1 1 d . . .
H16A H -0.0328 0.8625 0.2570 0.048 Uiso 1 1 calc R . .
C17 C -0.0022(3) 0.77779(19) 0.17249(19) 0.0361(7) Uani 1 1 d . . .
H17A H -0.0777 0.7924 0.1322 0.043 Uiso 1 1 calc R . .
C18 C 0.1847(3) 0.69582(17) 0.21367(18) 0.0282(6) Uani 1 1 d . . .
H18A H 0.2416 0.6545 0.2015 0.034 Uiso 1 1 calc R . .
C19 C 1.1979(3) 0.08206(19) 0.40114(19) 0.0335(7) Uani 1 1 d . . .
C20 C 1.3346(3) 0.05314(16) 0.38670(18) 0.0261(6) Uani 1 1 d . . .
C21 C 1.4521(3) 0.09039(16) 0.42919(18) 0.0242(6) Uani 1 1 d . . .
H21A H 1.4454 0.1328 0.4662 0.029 Uiso 1 1 calc R . .
C22 C 1.5797(3) 0.06488(16) 0.41686(17) 0.0239(6) Uani 1 1 d . . .
C23 C 1.5865(3) -0.00010(17) 0.36230(18) 0.0291(6) Uani 1 1 d . . .
H23A H 1.6717 -0.0179 0.3541 0.035 Uiso 1 1 calc R . .
C24 C 1.4704(3) -0.03904(18) 0.31986(19) 0.0343(7) Uani 1 1 d . . .
C25 C 1.3442(3) -0.01104(18) 0.33255(19) 0.0328(7) Uani 1 1 d . . .
H25A H 1.2648 -0.0357 0.3043 0.039 Uiso 1 1 calc R . .
C26 C 1.4819(4) -0.1083(2) 0.2605(2) 0.0562(10) Uani 1 1 d . . .
H26A H 1.5765 -0.1189 0.2600 0.084 Uiso 1 1 calc R . .
H26B H 1.4360 -0.0941 0.2047 0.084 Uiso 1 1 calc R . .
H26C H 1.4403 -0.1559 0.2790 0.084 Uiso 1 1 calc R . .
C27 C 1.7056(3) 0.10947(17) 0.45820(18) 0.0263(6) Uani 1 1 d . . .


_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 2.0184(18) 1_455 ?
Co1 O2 2.071(2) . ?
Co1 N1 2.093(2) . ?
Co1 N4 2.124(2) 2_645 ?
Co1 O1W 2.160(2) . ?
O1 C19 1.253(4) . ?
N1 C5 1.337(3) . ?
N1 C1 1.342(4) . ?
C1 C2 1.382(4) . ?
N2 C6 1.353(4) . ?
N2 C4 1.402(4) . ?
O2 C19 1.258(4) . ?
C2 C3 1.365(4) . ?
O3 C27 1.285(3) . ?
O3 Co1 2.0184(18) 1_655 ?
N3 C13 1.356(4) . ?
N3 C14 1.413(4) . ?
C3 C4 1.392(4) . ?
O4 C27 1.233(3) . ?
N4 C17 1.337(4) . ?
N4 C18 1.338(3) . ?
N4 Co1 2.124(2) 2_655 ?
C4 C5 1.394(4) . ?
O5 C6 1.218(4) . ?
O6 C13 1.227(4) . ?
C6 C7 1.501(4) . ?
O7 C9 1.379(3) . ?
C7 C8 1.389(4) . ?
C7 C12 1.390(4) . ?
C8 C9 1.377(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.383(4) . ?
C11 C13 1.493(4) . ?
C14 C18 1.385(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.376(4) . ?
C16 C17 1.376(4) . ?
C19 C20 1.501(4) . ?
C20 C21 1.385(4) . ?
C20 C25 1.387(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.396(4) . ?
C22 C27 1.498(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.389(4) . ?
C24 C26 1.508(4) . ?

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 O2 143.00(9) 1_455 . ?
O3 Co1 N1 123.87(8) 1_455 . ?
O2 Co1 N1 91.31(9) . . ?
O3 Co1 N4 93.85(8) 1_455 2_645 ?
O2 Co1 N4 94.51(9) . 2_645 ?
N1 Co1 N4 94.29(9) . 2_645 ?
O3 Co1 O1W 84.83(8) 1_455 . ?
O2 Co1 O1W 84.85(9) . . ?
N1 Co1 O1W 88.87(8) . . ?
N4 Co1 O1W 176.80(8) 2_645 . ?
C5 N1 C1 118.9(2) . . ?
C5 N1 Co1 121.28(18) . . ?
C1 N1 Co1 119.83(19) . . ?
N1 C1 C2 122.2(3) . . ?
C6 N2 C4 126.7(3) . . ?
C19 O2 Co1 101.92(19) . . ?
C3 C2 C1 118.9(3) . . ?
C27 O3 Co1 123.03(18) . 1_655 ?
C13 N3 C14 126.8(3) . . ?
C2 C3 C4 120.0(3) . . ?
C17 N4 C18 118.2(3) . . ?
C17 N4 Co1 117.64(19) . 2_655 ?
C18 N4 Co1 123.63(18) . 2_655 ?
C3 C4 C5 117.8(3) . . ?
C3 C4 N2 119.4(3) . . ?
C5 C4 N2 122.8(3) . . ?
N1 C5 C4 122.2(3) . . ?
O5 C6 N2 122.2(3) . . ?
O5 C6 C7 121.3(3) . . ?
N2 C6 C7 116.4(3) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 C6 123.7(3) . . ?
C12 C7 C6 117.1(3) . . ?
C9 C8 C7 120.1(3) . . ?
C8 C9 O7 118.0(3) . . ?
C8 C9 C10 121.1(3) . . ?
O7 C9 C10 120.9(3) . . ?
C9 C10 C11 119.1(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C13 116.8(3) . . ?
C10 C11 C13 123.1(3) . . ?
C11 C12 C7 120.5(3) . . ?
O6 C13 N3 121.9(3) . . ?
O6 C13 C11 120.4(3) . . ?
N3 C13 C11 117.7(3) . . ?
C18 C14 C15 118.5(3) . . ?
C18 C14 N3 123.8(3) . . ?
C15 C14 N3 117.7(3) . . ?
C16 C15 C14 118.9(3) . . ?
C15 C16 C17 119.0(3) . . ?
N4 C17 C16 122.8(3) . . ?
N4 C18 C14 122.5(3) . . ?
O1 C19 O2 121.1(3) . . ?
O1 C19 C20 120.9(3) . . ?
O2 C19 C20 118.0(3) . . ?
C21 C20 C25 120.0(3) . . ?
C21 C20 C19 119.3(3) . . ?
C25 C20 C19 120.7(3) . . ?
C20 C21 C22 120.4(3) . . ?
C21 C22 C23 118.4(3) . . ?
C21 C22 C27 120.0(2) . . ?
C23 C22 C27 121.6(2) . . ?
C24 C23 C22 122.3(3) . . ?
C23 C24 C25 117.8(3) . . ?
C23 C24 C26 120.7(3) . . ?
C25 C24 C26 121.5(3) . . ?
C20 C25 C24 121.1(3) . . ?
O4 C27 O3 123.2(3) . . ?
O4 C27 C22 120.7(2) . . ?
O3 C27 C22 116.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1404933'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H46 Co3 N8 O24'
_chemical_formula_weight         1367.78

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   12.6867(7)
_cell_length_b                   27.5595(15)
_cell_length_c                   15.8184(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5530.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2796
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            29944
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4870
_reflns_number_gt                4032
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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+68.9953P] 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         4870
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.227
_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
N4 N 0.7489(6) 0.0536(2) 0.3457(4) 0.0340(17) Uani 1 1 d . . .
C25 C 0.7093(9) 0.0303(3) 0.2797(6) 0.049(3) Uani 1 1 d . A .
C26 C 0.7352(8) 0.1018(3) 0.3495(6) 0.042(2) Uani 1 1 d . A .
H26A H 0.7631 0.1184 0.3955 0.050 Uiso 1 1 calc R . .
Co1 Co 1.0000 0.74935(5) -0.2500 0.0166(3) Uani 1 2 d S . .
Co2 Co 0.67978(9) 0.48484(4) -0.05459(7) 0.0291(3) Uani 1 1 d . . .
O1 O 0.7817(4) 0.54602(18) -0.0641(4) 0.0320(14) Uani 1 1 d . . .
O1W O 0.5590(4) 0.4350(2) -0.0333(4) 0.0413(16) Uani 1 1 d . . .
H1 H 0.5664 0.4051 -0.0215 0.050 Uiso 1 1 d R . .
H2 H 0.4933 0.4411 -0.0341 0.050 Uiso 1 1 d R . .
O2 O 0.6555(4) 0.54761(19) 0.0297(4) 0.0370(15) Uani 1 1 d . . .
O2W O 0.5716(5) 0.5174(2) -0.1363(5) 0.0514(18) Uani 1 1 d . . .
H3 H 0.5828 0.5471 -0.1246 0.062 Uiso 1 1 d R . .
H4 H 0.5535 0.5096 -0.1862 0.062 Uiso 1 1 d R . .
O3 O 0.9233(4) 0.70230(18) -0.1738(3) 0.0227(11) Uani 1 1 d . . .
O4 O 0.8849(5) 0.77069(19) -0.1082(4) 0.0371(15) Uani 1 1 d . . .
O5 O 0.5947(4) 0.70195(19) 0.1931(3) 0.0284(13) Uani 1 1 d . . .
O6 O 0.6683(5) 0.7691(2) 0.1476(4) 0.0433(16) Uani 1 1 d . . .
O7 O 0.6368(5) 0.4135(2) 0.2567(4) 0.0473(17) Uani 1 1 d . . .
O8 O 0.4423(5) 0.33426(19) 0.4915(4) 0.0380(15) Uani 1 1 d . . .
H8B H 0.4089 0.3169 0.5270 0.046 Uiso 1 1 d R . .
N1 N 0.7770(5) 0.4495(2) 0.0362(4) 0.0266(15) Uani 1 1 d . . .
N2 N 0.7434(6) 0.3574(2) 0.2016(4) 0.0357(17) Uani 1 1 d . . .
H2A H 0.7643 0.3278 0.2032 0.043 Uiso 1 1 calc R . .
N3 N 0.6675(8) 0.1786(3) 0.2983(5) 0.056(2) Uani 1 1 d D A .
H3B H 0.7119 0.1982 0.2700 0.067 Uiso 1 1 d RD . .
C1 C 0.7290(6) 0.5689(3) -0.0100(5) 0.0275(18) Uani 1 1 d . . .
C2 C 0.7485(6) 0.6218(2) 0.0035(5) 0.0194(15) Uani 1 1 d . . .
C3 C 0.7012(6) 0.6466(3) 0.0699(4) 0.0213(16) Uani 1 1 d . . .
H3A H 0.6619 0.6297 0.1099 0.026 Uiso 1 1 calc R . .
C4 C 0.7125(5) 0.6965(3) 0.0768(4) 0.0183(15) Uani 1 1 d . . .
C5 C 0.7716(5) 0.7213(3) 0.0179(4) 0.0187(15) Uani 1 1 d . . .
H5A H 0.7784 0.7548 0.0225 0.022 Uiso 1 1 calc R . .
C6 C 0.8214(5) 0.6972(2) -0.0482(4) 0.0188(15) Uani 1 1 d . . .
C7 C 0.8806(5) 0.7252(3) -0.1139(5) 0.0195(16) Uani 1 1 d . . .
C8 C 0.8102(5) 0.6470(2) -0.0544(5) 0.0193(15) Uani 1 1 d . . .
H8A H 0.8441 0.6302 -0.0976 0.023 Uiso 1 1 calc R . .
C9 C 0.8806(7) 0.4489(4) 0.0283(7) 0.051(3) Uani 1 1 d . . .
H9A H 0.9114 0.4692 -0.0115 0.061 Uiso 1 1 calc R . .
C10 C 0.9446(8) 0.4198(4) 0.0756(9) 0.074(4) Uani 1 1 d . . .
H10A H 1.0174 0.4209 0.0686 0.089 Uiso 1 1 calc R . .
C11 C 0.9007(8) 0.3889(4) 0.1336(7) 0.059(3) Uani 1 1 d . . .
H11A H 0.9430 0.3682 0.1654 0.070 Uiso 1 1 calc R . .
C12 C 0.7922(7) 0.3889(3) 0.1442(5) 0.0327(19) Uani 1 1 d . . .
C13 C 0.7343(6) 0.4208(3) 0.0951(5) 0.0302(19) Uani 1 1 d . . .
H13A H 0.6618 0.4223 0.1035 0.036 Uiso 1 1 calc R . .
C14 C 0.6653(7) 0.3710(3) 0.2545(5) 0.0290(18) Uani 1 1 d . . .
C15 C 0.6161(6) 0.3328(3) 0.3086(5) 0.0258(17) Uani 1 1 d . . .
C16 C 0.5498(7) 0.3485(3) 0.3729(5) 0.0298(18) Uani 1 1 d . . .
H16A H 0.5358 0.3814 0.3786 0.036 Uiso 1 1 calc R . .
C17 C 0.5049(7) 0.3163(3) 0.4281(5) 0.0271(17) Uani 1 1 d . . .
C18 C 0.5215(6) 0.2671(3) 0.4173(5) 0.0287(19) Uani 1 1 d . . .
H18A H 0.4895 0.2449 0.4534 0.034 Uiso 1 1 calc R . .
C19 C 0.5859(6) 0.2510(3) 0.3527(5) 0.0309(19) Uani 1 1 d . A .
C20 C 0.6339(6) 0.2831(3) 0.2976(5) 0.0271(18) Uani 1 1 d . . .
H20A H 0.6770 0.2719 0.2542 0.033 Uiso 1 1 calc R . .
C21 C 0.5966(9) 0.1980(4) 0.3428(8) 0.067(4) Uani 1 1 d . . .
C22 C 0.6825(7) 0.1275(3) 0.2897(6) 0.035(2) Uani 1 1 d . . .
C23 C 0.6414(8) 0.1034(4) 0.2211(6) 0.050(3) Uani 1 1 d . A .
H23A H 0.6051 0.1199 0.1788 0.060 Uiso 1 1 calc R . .
C24 C 0.6560(11) 0.0540(4) 0.2172(7) 0.069(4) Uani 1 1 d . . .
H24A H 0.6294 0.0366 0.1716 0.082 Uiso 1 1 calc R A .
H25A H 0.7257 -0.0037 0.2768 0.082 Uiso 1 1 d R . .
C27 C 0.6558(5) 0.7247(3) 0.1441(5) 0.0207(16) Uani 1 1 d . . .
O9 O 0.5132(9) 0.1746(4) 0.3490(9) 0.063(5) Uani 0.637(17) 1 d P A 1
O9' O 0.615(2) 0.1731(7) 0.4324(12) 0.076(10) Uani 0.363(17) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C25 1.325(11) . ?
N4 C26 1.339(11) . ?
N4 Co2 2.105(7) 2_655 ?
C25 C24 1.364(14) . ?
C25 H25A 0.9602 . ?
C26 C22 1.358(12) . ?
C26 H26A 0.9300 . ?
Co1 O5 2.013(5) 3_565 ?
Co1 O5 2.013(5) 2_664 ?
Co1 O3 2.020(5) 4_754 ?
Co1 O3 2.020(5) . ?
Co2 O1W 2.086(6) . ?
Co2 O2W 2.088(6) . ?
Co2 N4 2.105(7) 2_654 ?
Co2 N1 2.128(7) . ?
Co2 O1 2.130(5) . ?
Co2 O2 2.206(6) . ?
Co2 C1 2.499(8) . ?
O1 C1 1.254(9) . ?
O1W H1 0.8501 . ?
O1W H2 0.8500 . ?
O2 C1 1.269(9) . ?
O2W H3 0.8499 . ?
O2W H4 0.8501 . ?
O3 C7 1.260(9) . ?
O4 C7 1.259(9) . ?
O5 C27 1.263(9) . ?
O5 Co1 2.013(5) 2_665 ?
O6 C27 1.235(9) . ?
O7 C14 1.225(9) . ?
O8 C17 1.371(9) . ?
O8 H8B 0.8500 . ?
N1 C9 1.320(11) . ?
N1 C13 1.338(10) . ?
N2 C14 1.350(10) . ?
N2 C12 1.401(10) . ?
N2 H2A 0.8600 . ?
N3 C21 1.262(12) . ?
N3 C22 1.425(11) . ?
N3 H3B 0.9000 . ?
C1 C2 1.494(10) . ?
C2 C3 1.390(10) . ?
C2 C8 1.391(10) . ?
C3 C4 1.386(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(10) . ?
C4 C27 1.502(10) . ?
C5 C6 1.391(10) . ?
C5 H5A 0.9300 . ?
C6 C8 1.395(9) . ?
C6 C7 1.496(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.366(14) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.494(11) . ?
C15 C16 1.388(11) . ?
C15 C20 1.398(11) . ?
C16 C17 1.369(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(11) . ?
C18 C19 1.382(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(11) . ?
C19 C21 1.475(12) . ?
C20 H20A 0.9300 . ?
C21 O9 1.244(14) . ?
C21 O9' 1.59(2) . ?
C22 C23 1.376(13) . ?
C23 C24 1.378(15) . ?
C23 H23A 0.9300 . ?
C24 H24A 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
C25 N4 C26 117.8(8) . . ?
C25 N4 Co2 120.6(6) . 2_655 ?
C26 N4 Co2 121.4(6) . 2_655 ?
N4 C25 C24 121.8(9) . . ?
N4 C25 H25A 115.4 . . ?
C24 C25 H25A 122.6 . . ?
N4 C26 C22 123.4(9) . . ?
N4 C26 H26A 118.3 . . ?
C22 C26 H26A 118.3 . . ?
O5 Co1 O5 96.4(3) 3_565 2_664 ?
O5 Co1 O3 114.0(2) 3_565 4_754 ?
O5 Co1 O3 116.7(2) 2_664 4_754 ?
O5 Co1 O3 116.7(2) 3_565 . ?
O5 Co1 O3 114.0(2) 2_664 . ?
O3 Co1 O3 100.1(3) 4_754 . ?
O1W Co2 O2W 84.3(2) . . ?
O1W Co2 N4 96.0(3) . 2_654 ?
O2W Co2 N4 92.0(3) . 2_654 ?
O1W Co2 N1 90.9(2) . . ?
O2W Co2 N1 174.3(3) . . ?
N4 Co2 N1 91.5(3) 2_654 . ?
O1W Co2 O1 168.2(2) . . ?
O2W Co2 O1 90.8(2) . . ?
N4 Co2 O1 94.9(2) 2_654 . ?
N1 Co2 O1 93.3(2) . . ?
O1W Co2 O2 108.4(2) . . ?
O2W Co2 O2 86.8(3) . . ?
N4 Co2 O2 155.3(2) 2_654 . ?
N1 Co2 O2 91.8(2) . . ?
O1 Co2 O2 60.4(2) . . ?
O1W Co2 C1 138.5(3) . . ?
O2W Co2 C1 86.6(3) . . ?
N4 Co2 C1 124.8(3) 2_654 . ?
N1 Co2 C1 95.1(3) . . ?
O1 Co2 C1 30.1(2) . . ?
O2 Co2 C1 30.5(2) . . ?
C1 O1 Co2 91.5(5) . . ?
Co2 O1W H1 126.3 . . ?
Co2 O1W H2 126.0 . . ?
H1 O1W H2 107.7 . . ?
C1 O2 Co2 87.7(5) . . ?
Co2 O2W H3 99.7 . . ?
Co2 O2W H4 129.9 . . ?
H3 O2W H4 119.6 . . ?
C7 O3 Co1 109.5(4) . . ?
C27 O5 Co1 108.1(5) . 2_665 ?
C17 O8 H8B 124.6 . . ?
C9 N1 C13 117.4(7) . . ?
C9 N1 Co2 121.3(6) . . ?
C13 N1 Co2 120.4(5) . . ?
C14 N2 C12 123.7(7) . . ?
C14 N2 H2A 118.2 . . ?
C12 N2 H2A 118.2 . . ?
C21 N3 C22 124.6(9) . . ?
C21 N3 H3B 117.9 . . ?
C22 N3 H3B 117.5 . . ?
O1 C1 O2 119.9(7) . . ?
O1 C1 C2 120.0(7) . . ?
O2 C1 C2 120.0(7) . . ?
O1 C1 Co2 58.4(4) . . ?
O2 C1 Co2 61.9(4) . . ?
C2 C1 Co2 170.3(6) . . ?
C3 C2 C8 119.6(6) . . ?
C3 C2 C1 121.2(7) . . ?
C8 C2 C1 119.0(7) . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 C27 118.9(6) . . ?
C3 C4 C27 121.3(6) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C8 118.7(7) . . ?
C5 C6 C7 120.3(6) . . ?
C8 C6 C7 120.9(6) . . ?
O4 C7 O3 122.2(7) . . ?
O4 C7 C6 119.1(7) . . ?
O3 C7 C6 118.7(6) . . ?
C2 C8 C6 120.5(7) . . ?
C2 C8 H8A 119.8 . . ?
C6 C8 H8A 119.8 . . ?
N1 C9 C10 123.3(9) . . ?
N1 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
C9 C10 C11 119.4(9) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 118.9(9) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C13 C12 C11 117.4(8) . . ?
C13 C12 N2 121.5(8) . . ?
C11 C12 N2 121.1(8) . . ?
N1 C13 C12 123.5(8) . . ?
N1 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
O7 C14 N2 119.9(8) . . ?
O7 C14 C15 122.2(7) . . ?
N2 C14 C15 117.8(7) . . ?
C16 C15 C20 119.6(8) . . ?
C16 C15 C14 117.0(7) . . ?
C20 C15 C14 123.4(7) . . ?
C17 C16 C15 121.2(7) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C16 C17 O8 118.3(7) . . ?
C16 C17 C18 119.5(7) . . ?
O8 C17 C18 122.2(7) . . ?
C19 C18 C17 119.7(8) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 121.5(7) . . ?
C18 C19 C21 116.8(8) . . ?
C20 C19 C21 121.7(8) . . ?
C19 C20 C15 118.4(7) . . ?
C19 C20 H20A 120.8 . . ?
C15 C20 H20A 120.8 . . ?
O9 C21 N3 115.4(10) . . ?
O9 C21 C19 115.3(10) . . ?
N3 C21 C19 123.1(9) . . ?
O9 C21 O9' 80.3(13) . . ?
N3 C21 O9' 101.8(12) . . ?
C19 C21 O9' 110.3(11) . . ?
C26 C22 C23 118.9(8) . . ?
C26 C22 N3 121.0(9) . . ?
C23 C22 N3 120.1(8) . . ?
C22 C23 C24 117.5(9) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
C25 C24 C23 120.5(10) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
O6 C27 O5 122.9(7) . . ?
O6 C27 C4 118.9(7) . . ?
O5 C27 C4 118.2(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         0.741
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.100


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.090 0.250 49 20 ' '
2 0.000 0.464 0.250 18 2 ' '
3 0.000 0.536 0.750 18 2 ' '
4 0.000 0.910 0.750 49 20 ' '
5 0.500 0.410 0.750 49 20 ' '
6 0.500 0.590 0.250 49 20 ' '
7 0.500 0.036 0.750 18 2 ' '
8 0.500 0.964 0.250 18 2 ' '
_platon_squeeze_details          
;
;
