# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 1043101'
_audit_update_record             
;
2015-01-11 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26 Co3 N4 O14'
_chemical_formula_weight         987.46

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                   31.3901(7)
_cell_length_b                   10.9106(2)
_cell_length_c                   15.8458(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5530(10)
_cell_angle_gamma                90.00
_cell_volume                     5426.69(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5477
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.96

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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_reflns_number            25404
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.36
_reflns_number_total             6739
_reflns_number_gt                3491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0344P)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         6739
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.645640(13) 0.66445(4) -0.52095(2) 0.04026(14) Uani 1 1 d . . .
Co2 Co 0.7500 0.7500 -0.5000 0.02927(15) Uani 1 2 d S . .
O1 O 0.57391(10) 0.2527(3) -0.4761(2) 0.1232(13) Uani 1 1 d . . .
O2 O 0.65752(7) 0.7594(2) -0.62460(13) 0.0637(7) Uani 1 1 d . . .
O3 O 0.72403(6) 0.8296(2) -0.60594(12) 0.0517(6) Uani 1 1 d . . .
O4 O 0.62609(7) 1.1826(3) -0.94682(17) 0.0923(10) Uani 1 1 d . . .
O5 O 0.69078(6) 1.24605(19) -0.93555(11) 0.0402(5) Uani 1 1 d . . .
O6 O 0.67310(7) 0.50248(19) -0.51499(16) 0.0623(7) Uani 1 1 d . . .
O7 O 0.73786(7) 0.57564(19) -0.53904(13) 0.0498(6) Uani 1 1 d . . .
N1 N 0.58777(8) 0.6015(3) -0.56673(16) 0.0505(7) Uani 1 1 d . . .
N2 N 0.52271(10) 0.3207(3) -0.5658(2) 0.0805(10) Uani 1 1 d . . .
H2A H 0.4998 0.2991 -0.5919 0.097 Uiso 1 1 calc R . .
C1 C 0.56246(11) 0.6750(4) -0.6111(2) 0.0710(11) Uani 1 1 d . . .
H1A H 0.5714 0.7545 -0.6225 0.085 Uiso 1 1 calc R . .
C2 C 0.52350(14) 0.6367(5) -0.6407(3) 0.1071(18) Uani 1 1 d . . .
H2B H 0.5060 0.6903 -0.6708 0.129 Uiso 1 1 calc R . .
C3 C 0.51056(14) 0.5197(5) -0.6257(3) 0.1027(17) Uani 1 1 d . . .
H3A H 0.4842 0.4930 -0.6459 0.123 Uiso 1 1 calc R . .
C4 C 0.53667(11) 0.4400(4) -0.5800(2) 0.0675(11) Uani 1 1 d . . .
C5 C 0.57540(10) 0.4860(3) -0.5516(2) 0.0546(9) Uani 1 1 d . . .
H5A H 0.5935 0.4348 -0.5209 0.066 Uiso 1 1 calc R . .
C6 C 0.54123(13) 0.2336(4) -0.5153(3) 0.0816(13) Uani 1 1 d . . .
C7 C 0.51882(12) 0.1147(4) -0.5095(3) 0.0730(12) Uani 1 1 d . . .
C8 C 0.47524(12) 0.1001(4) -0.5206(3) 0.0822(13) Uani 1 1 d . . .
H8A H 0.4583 0.1671 -0.5348 0.099 Uiso 1 1 calc R . .
C9 C 0.45711(12) -0.0138(4) -0.5107(3) 0.0825(13) Uani 1 1 d . . .
H9A H 0.4278 -0.0225 -0.5178 0.124 Uiso 1 1 calc R . .
C10 C 0.68888(11) 0.8284(3) -0.64217(19) 0.0501(9) Uani 1 1 d . A .
C11 C 0.68258(10) 0.9167(3) -0.71466(19) 0.0523(9) Uani 1 1 d . . .
C12 C 0.6422(4) 0.9342(11) -0.7522(10) 0.075(5) Uani 0.50 1 d P A 1
H12A H 0.6195 0.8868 -0.7339 0.090 Uiso 0.50 1 calc PR A 1
C13 C 0.6353(5) 1.0180(15) -0.8144(9) 0.074(5) Uani 0.50 1 d P A 1
H13A H 0.6080 1.0315 -0.8359 0.089 Uiso 0.50 1 calc PR A 1
C12' C 0.6519(5) 0.8838(12) -0.7769(10) 0.061(4) Uani 0.50 1 d P A 2
H12B H 0.6369 0.8104 -0.7752 0.073 Uiso 0.50 1 calc PR A 2
C13' C 0.6459(4) 0.9722(13) -0.8427(9) 0.053(3) Uani 0.50 1 d P A 2
H13B H 0.6259 0.9568 -0.8850 0.063 Uiso 0.50 1 calc PR A 2
C14 C 0.66958(10) 1.0825(3) -0.8448(2) 0.0511(9) Uani 1 1 d . . .
C15 C 0.70576(9) 1.0883(3) -0.79567(18) 0.0462(8) Uani 1 1 d . A .
H15A H 0.7262 1.1481 -0.8060 0.055 Uiso 1 1 calc R . .
C16 C 0.71184(9) 1.0057(3) -0.73117(19) 0.0497(9) Uani 1 1 d . A .
H16A H 0.7364 1.0106 -0.6981 0.060 Uiso 1 1 calc R . .
C17 C 0.66194(10) 1.1739(3) -0.9131(2) 0.0496(9) Uani 1 1 d . . .
C18 C 0.71340(11) 0.4905(3) -0.52238(19) 0.0431(8) Uani 1 1 d . . .
C19 C 0.73186(11) 0.3651(3) -0.5109(2) 0.0462(9) Uani 1 1 d . . .
C20 C 0.77487(12) 0.3487(4) -0.5135(3) 0.0803(13) Uani 1 1 d . . .
H20A H 0.7924 0.4161 -0.5230 0.096 Uiso 1 1 calc R . .
C21 C 0.79301(12) 0.2353(3) -0.5026(3) 0.0785(13) Uani 1 1 d . . .
H21A H 0.8225 0.2268 -0.5045 0.118 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 1.968(2) . ?
Co1 O2 1.980(2) . ?
Co1 N1 2.067(3) . ?
Co1 O4 2.134(2) 6_576 ?
Co1 O5 2.1808(18) 6_576 ?
Co1 C17 2.505(3) 6_576 ?
Co2 O7 2.035(2) . ?
Co2 O7 2.035(2) 7_664 ?
Co2 O3 2.0519(18) . ?
Co2 O3 2.0520(18) 7_664 ?
Co2 O5 2.1301(19) 4_643 ?
Co2 O5 2.1301(19) 6_576 ?
O1 C6 1.212(4) . ?
O2 C10 1.272(4) . ?
O3 C10 1.239(3) . ?
O4 C17 1.245(3) . ?
O4 Co1 2.134(2) 6_575 ?
O5 C17 1.253(3) . ?
O5 Co2 2.1301(19) 4_653 ?
O5 Co1 2.1808(18) 6_575 ?
O6 C18 1.278(4) . ?
O7 C18 1.235(3) . ?
N1 C1 1.326(4) . ?
N1 C5 1.341(4) . ?
N2 C6 1.369(5) . ?
N2 C4 1.393(4) . ?
N2 H2A 0.8600 . ?
C1 C2 1.370(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.361(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.393(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.479(5) . ?
C7 C9 1.371(5) 5_654 ?
C7 C8 1.387(4) . ?
C8 C9 1.377(5) . ?
C8 H8A 0.9300 . ?
C9 C7 1.371(5) 5_654 ?
C9 H9A 0.9300 . ?
C10 C11 1.510(4) . ?
C11 C16 1.364(4) . ?
C11 C12 1.408(14) . ?
C11 C12' 1.418(16) . ?
C12 C13 1.36(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(17) . ?
C13 H13A 0.9300 . ?
C12' C13' 1.43(2) . ?
C12' H12B 0.9300 . ?
C13' C14 1.415(17) . ?
C13' H13B 0.9300 . ?
C14 C15 1.372(4) . ?
C14 C17 1.489(4) . ?
C15 C16 1.375(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 Co1 2.505(3) 6_575 ?
C18 C19 1.496(4) . ?
C19 C20 1.363(5) . ?
C19 C21 1.363(4) 7_654 ?
C20 C21 1.373(5) . ?
C20 H20A 0.9300 . ?
C21 C19 1.363(4) 7_654 ?
C21 H21A 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 O2 115.06(11) . . ?
O6 Co1 N1 95.82(10) . . ?
O2 Co1 N1 93.14(10) . . ?
O6 Co1 O4 143.49(11) . 6_576 ?
O2 Co1 O4 96.02(12) . 6_576 ?
N1 Co1 O4 101.34(10) . 6_576 ?
O6 Co1 O5 95.20(9) . 6_576 ?
O2 Co1 O5 98.86(8) . 6_576 ?
N1 Co1 O5 158.46(9) . 6_576 ?
O4 Co1 O5 59.80(8) 6_576 6_576 ?
O6 Co1 C17 120.85(11) . 6_576 ?
O2 Co1 C17 99.13(11) . 6_576 ?
N1 Co1 C17 130.28(11) . 6_576 ?
O4 Co1 C17 29.78(9) 6_576 6_576 ?
O5 Co1 C17 30.02(8) 6_576 6_576 ?
O7 Co2 O7 179.999(1) . 7_664 ?
O7 Co2 O3 94.31(9) . . ?
O7 Co2 O3 85.69(9) 7_664 . ?
O7 Co2 O3 85.69(9) . 7_664 ?
O7 Co2 O3 94.31(9) 7_664 7_664 ?
O3 Co2 O3 180.00(10) . 7_664 ?
O7 Co2 O5 89.83(8) . 4_643 ?
O7 Co2 O5 90.17(8) 7_664 4_643 ?
O3 Co2 O5 87.59(8) . 4_643 ?
O3 Co2 O5 92.41(8) 7_664 4_643 ?
O7 Co2 O5 90.17(8) . 6_576 ?
O7 Co2 O5 89.83(8) 7_664 6_576 ?
O3 Co2 O5 92.41(8) . 6_576 ?
O3 Co2 O5 87.59(8) 7_664 6_576 ?
O5 Co2 O5 180.00(10) 4_643 6_576 ?
C10 O2 Co1 130.05(19) . . ?
C10 O3 Co2 136.0(2) . . ?
C17 O4 Co1 91.8(2) . 6_575 ?
C17 O5 Co2 141.7(2) . 4_653 ?
C17 O5 Co1 89.45(17) . 6_575 ?
Co2 O5 Co1 104.97(8) 4_653 6_575 ?
C18 O6 Co1 121.4(2) . . ?
C18 O7 Co2 138.8(2) . . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Co1 120.3(3) . . ?
C5 N1 Co1 120.3(2) . . ?
C6 N2 C4 127.6(3) . . ?
C6 N2 H2A 116.2 . . ?
C4 N2 H2A 116.2 . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2B 120.3 . . ?
C1 C2 H2B 120.3 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 N2 124.2(3) . . ?
C3 C4 N2 118.9(3) . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
O1 C6 N2 122.2(4) . . ?
O1 C6 C7 121.3(4) . . ?
N2 C6 C7 116.5(3) . . ?
C9 C7 C8 118.6(4) 5_654 . ?
C9 C7 C6 117.2(3) 5_654 . ?
C8 C7 C6 124.2(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C7 C9 C8 121.6(3) 5_654 . ?
C7 C9 H9A 119.2 5_654 . ?
C8 C9 H9A 119.2 . . ?
O3 C10 O2 126.3(3) . . ?
O3 C10 C11 117.1(3) . . ?
O2 C10 C11 116.6(3) . . ?
C16 C11 C12 115.3(6) . . ?
C16 C11 C12' 120.0(7) . . ?
C12 C11 C12' 30.5(7) . . ?
C16 C11 C10 121.1(3) . . ?
C12 C11 C10 121.3(7) . . ?
C12' C11 C10 116.8(7) . . ?
C13 C12 C11 122.3(13) . . ?
C13 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
C12 C13 C14 118.5(13) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
C11 C12' C13' 114.8(13) . . ?
C11 C12' H12B 122.6 . . ?
C13' C12' H12B 122.6 . . ?
C14 C13' C12' 121.7(12) . . ?
C14 C13' H13B 119.2 . . ?
C12' C13' H13B 119.2 . . ?
C15 C14 C13 118.1(7) . . ?
C15 C14 C13' 117.2(6) . . ?
C13 C14 C13' 31.2(7) . . ?
C15 C14 C17 120.5(3) . . ?
C13 C14 C17 118.4(7) . . ?
C13' C14 C17 120.4(6) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C11 C16 C15 121.4(3) . . ?
C11 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
O4 C17 O5 118.9(3) . . ?
O4 C17 C14 120.1(3) . . ?
O5 C17 C14 121.0(3) . . ?
O4 C17 Co1 58.37(16) . 6_575 ?
O5 C17 Co1 60.52(15) . 6_575 ?
C14 C17 Co1 175.9(3) . 6_575 ?
O7 C18 O6 124.1(3) . . ?
O7 C18 C19 118.2(3) . . ?
O6 C18 C19 117.7(3) . . ?
C20 C19 C21 117.9(3) . 7_654 ?
C20 C19 C18 119.9(3) . . ?
C21 C19 C18 122.2(3) 7_654 . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C19 C21 C20 120.5(3) 7_654 . ?
C19 C21 H21A 119.8 7_654 . ?
C20 C21 H21A 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.072

# 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 0.099 -0.108 0.250 998 293 ' '
2 0.103 0.065 0.750 998 293 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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 1043102'
_audit_update_record             
;
2015-01-11 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Co3 K2 N4 O20'
_chemical_formula_weight         1139.65

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'
K K 0.2009 0.2494 '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                   26.5485(4)
_cell_length_b                   9.48230(10)
_cell_length_c                   18.7577(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1850(10)
_cell_angle_gamma                90.00
_cell_volume                     4632.39(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6619
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.55

_exptl_crystal_description       PLATE
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2300
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7331
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21344
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         28.33
_reflns_number_total             5748
_reflns_number_gt                3703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0653P)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         5748
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.837715(16) 0.98524(4) 0.54928(2) 0.02151(13) Uani 1 1 d . . .
Co2 Co 0.7500 0.7500 0.5000 0.02090(16) Uani 1 2 d S . .
K K 0.94035(3) 0.93492(10) 0.43924(6) 0.0457(3) Uani 1 1 d . . .
O1 O 0.77662(8) 0.9645(2) 0.46823(12) 0.0263(5) Uani 1 1 d . . .
O2 O 0.84243(10) 0.9788(3) 0.41393(16) 0.0521(8) Uani 1 1 d . . .
O3 O 0.80817(10) 1.0164(3) 0.13912(14) 0.0394(7) Uani 1 1 d . . .
O4 O 0.74842(10) 1.1768(3) 0.09892(13) 0.0402(7) Uani 1 1 d . . .
O5 O 0.59821(10) 1.2336(3) 0.17140(16) 0.0483(8) Uani 1 1 d . . .
O6 O 0.87411(9) 1.1664(2) 0.56105(14) 0.0327(6) Uani 1 1 d . . .
O7 O 0.95506(9) 1.1083(2) 0.55599(15) 0.0381(7) Uani 1 1 d . . .
O8 O 0.82400(9) 1.6692(3) 0.53278(16) 0.0413(7) Uani 1 1 d . . .
O9 O 0.88580(9) 1.8297(2) 0.55493(16) 0.0398(7) Uani 1 1 d . . .
O10 O 1.05299(12) 1.7982(3) 0.6160(3) 0.0865(14) Uani 1 1 d . . .
N1 N 0.64151(11) 1.2318(3) 0.28813(18) 0.0405(8) Uani 1 1 d . A .
H1A H 0.6381 1.2525 0.3316 0.049 Uiso 1 1 calc R . .
N2 N 1.05148(12) 1.5614(3) 0.6242(2) 0.0577(12) Uani 1 1 d . B .
H2A H 1.0712 1.4899 0.6363 0.069 Uiso 1 1 calc R . .
C1 C 0.79590(13) 0.9849(3) 0.41123(19) 0.0265(8) Uani 1 1 d . . .
C2 C 0.76131(13) 1.0291(4) 0.34173(18) 0.0265(8) Uani 1 1 d . . .
C3 C 0.77948(13) 1.0248(3) 0.27717(19) 0.0267(7) Uani 1 1 d . . .
H3A H 0.8107 0.9816 0.2756 0.032 Uiso 1 1 calc R . .
C4 C 0.75097(13) 1.0850(3) 0.21526(18) 0.0257(7) Uani 1 1 d . . .
C5 C 0.70442(13) 1.1515(4) 0.21756(19) 0.0296(8) Uani 1 1 d . . .
H5A H 0.6857 1.1936 0.1760 0.036 Uiso 1 1 calc R . .
C6 C 0.68634(13) 1.1549(4) 0.2815(2) 0.0304(8) Uani 1 1 d . . .
C7 C 0.71465(13) 1.0923(4) 0.3441(2) 0.0328(8) Uani 1 1 d . . .
H7A H 0.7022 1.0931 0.3872 0.039 Uiso 1 1 calc R . .
C8 C 0.77068(13) 1.0926(3) 0.14587(19) 0.0275(8) Uani 1 1 d . . .
C9 C 0.60375(15) 1.2760(5) 0.2341(2) 0.0426(10) Uani 1 1 d . . .
C10 C 0.5739(3) 1.4090(9) 0.2563(5) 0.040(2) Uiso 0.50 1 d P A 1
H10A H 0.5981 1.4766 0.2808 0.060 Uiso 0.50 1 calc PR A 1
H10B H 0.5515 1.3797 0.2880 0.060 Uiso 0.50 1 calc PR A 1
H10C H 0.5539 1.4511 0.2134 0.060 Uiso 0.50 1 calc PR A 1
C10' C 0.5620(5) 1.3509(15) 0.2538(7) 0.086(4) Uiso 0.50 1 d P A 2
H10D H 0.5303 1.3048 0.2332 0.130 Uiso 0.50 1 calc PR A 2
H10E H 0.5615 1.4457 0.2358 0.130 Uiso 0.50 1 calc PR A 2
H10F H 0.5660 1.3525 0.3058 0.130 Uiso 0.50 1 calc PR A 2
C11 C 0.92124(13) 1.1953(3) 0.5605(2) 0.0257(8) Uani 1 1 d . . .
C12 C 0.93457(12) 1.3485(3) 0.5680(2) 0.0280(8) Uani 1 1 d . . .
C13 C 0.89693(13) 1.4511(3) 0.5534(2) 0.0304(8) Uani 1 1 d . . .
H13A H 0.8627 1.4255 0.5380 0.036 Uiso 1 1 calc R . .
C14 C 0.91049(13) 1.5924(3) 0.5620(2) 0.0313(8) Uani 1 1 d . . .
C15 C 0.96120(13) 1.6320(4) 0.5859(2) 0.0413(10) Uani 1 1 d . . .
H15A H 0.9698 1.7268 0.5925 0.050 Uiso 1 1 calc R . .
C16 C 0.99930(14) 1.5291(4) 0.6000(2) 0.0392(10) Uani 1 1 d . . .
C17 C 0.98492(13) 1.3891(4) 0.5907(2) 0.0349(9) Uani 1 1 d . . .
H17A H 1.0102 1.3199 0.6001 0.042 Uiso 1 1 calc R . .
C18 C 0.86930(13) 1.7048(3) 0.5483(2) 0.0286(8) Uani 1 1 d . . .
C19 C 1.07509(17) 1.6873(5) 0.6312(3) 0.0704(17) Uani 1 1 d . . .
C20 C 1.1342(3) 1.6739(10) 0.6408(6) 0.049(2) Uiso 0.50 1 d P B 1
H20A H 1.1490 1.6630 0.6915 0.059 Uiso 0.50 1 calc PR B 1
H20B H 1.1478 1.7572 0.6225 0.059 Uiso 0.50 1 calc PR B 1
H20C H 1.1425 1.5931 0.6145 0.059 Uiso 0.50 1 calc PR B 1
C20' C 1.1294(4) 1.6917(13) 0.6776(7) 0.078(4) Uiso 0.50 1 d P B 2
H20D H 1.1541 1.6982 0.6465 0.093 Uiso 0.50 1 calc PR B 2
H20E H 1.1355 1.6074 0.7063 0.093 Uiso 0.50 1 calc PR B 2
H20F H 1.1326 1.7724 0.7091 0.093 Uiso 0.50 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O9 1.940(2) 1_545 ?
Co1 O6 1.962(2) . ?
Co1 O3 1.992(3) 6_576 ?
Co1 O1 2.006(2) . ?
Co1 K 3.7543(10) . ?
Co2 O4 1.989(2) 6_576 ?
Co2 O4 1.989(2) 4_645 ?
Co2 O8 2.087(2) 7_676 ?
Co2 O8 2.087(2) 1_545 ?
Co2 O1 2.271(2) 7_666 ?
Co2 O1 2.271(2) . ?
K O2 2.584(3) . ?
K O7 2.705(3) . ?
K O10 2.754(4) 5_786 ?
K O7 2.791(2) 5_776 ?
K O5 2.859(3) 4_645 ?
K O9 3.004(3) 1_545 ?
K C11 3.461(3) . ?
K K 3.7348(16) 5_776 ?
O1 C1 1.286(4) . ?
O2 C1 1.228(4) . ?
O3 C8 1.256(4) . ?
O3 Co1 1.992(3) 6_575 ?
O4 C8 1.249(4) . ?
O4 Co2 1.989(2) 4_655 ?
O5 C9 1.225(5) . ?
O5 K 2.859(3) 4_655 ?
O6 C11 1.283(4) . ?
O7 C11 1.234(4) . ?
O7 K 2.791(2) 5_776 ?
O8 C18 1.229(4) . ?
O8 Co2 2.087(2) 1_565 ?
O9 C18 1.261(4) . ?
O9 Co1 1.940(2) 1_565 ?
O9 K 3.004(3) 1_565 ?
O10 C19 1.211(5) . ?
O10 K 2.754(4) 5_786 ?
N1 C9 1.346(5) . ?
N1 C6 1.422(4) . ?
N1 H1A 0.8600 . ?
N2 C19 1.343(5) . ?
N2 C16 1.405(5) . ?
N2 H2A 0.8600 . ?
C1 C2 1.501(5) . ?
C2 C7 1.385(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(5) . ?
C4 C8 1.496(5) . ?
C5 C6 1.376(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.398(5) . ?
C7 H7A 0.9300 . ?
C9 C10' 1.424(13) . ?
C9 C10 1.587(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 C12 1.496(4) . ?
C12 C17 1.377(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.389(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.385(5) . ?
C14 C18 1.513(5) . ?
C15 C16 1.393(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(5) . ?
C17 H17A 0.9300 . ?
C19 C20' 1.534(12) . ?
C19 C20 1.551(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Co1 O6 110.79(10) 1_545 . ?
O9 Co1 O3 108.10(12) 1_545 6_576 ?
O6 Co1 O3 100.24(11) . 6_576 ?
O9 Co1 O1 113.18(10) 1_545 . ?
O6 Co1 O1 118.63(10) . . ?
O3 Co1 O1 104.31(10) 6_576 . ?
O9 Co1 K 52.66(9) 1_545 . ?
O6 Co1 K 77.23(8) . . ?
O3 Co1 K 155.65(8) 6_576 . ?
O1 Co1 K 97.89(7) . . ?
O4 Co2 O4 180.000(1) 6_576 4_645 ?
O4 Co2 O8 87.58(12) 6_576 7_676 ?
O4 Co2 O8 92.42(12) 4_645 7_676 ?
O4 Co2 O8 92.42(12) 6_576 1_545 ?
O4 Co2 O8 87.58(12) 4_645 1_545 ?
O8 Co2 O8 180.000(1) 7_676 1_545 ?
O4 Co2 O1 90.21(9) 6_576 7_666 ?
O4 Co2 O1 89.79(10) 4_645 7_666 ?
O8 Co2 O1 94.77(9) 7_676 7_666 ?
O8 Co2 O1 85.23(9) 1_545 7_666 ?
O4 Co2 O1 89.79(10) 6_576 . ?
O4 Co2 O1 90.21(9) 4_645 . ?
O8 Co2 O1 85.23(9) 7_676 . ?
O8 Co2 O1 94.77(9) 1_545 . ?
O1 Co2 O1 179.999(1) 7_666 . ?
O2 K O7 91.90(9) . . ?
O2 K O10 85.34(10) . 5_786 ?
O7 K O10 74.73(11) . 5_786 ?
O2 K O7 171.36(10) . 5_776 ?
O7 K O7 94.41(8) . 5_776 ?
O10 K O7 90.62(9) 5_786 5_776 ?
O2 K O5 76.60(10) . 4_645 ?
O7 K O5 165.56(9) . 4_645 ?
O10 K O5 112.35(11) 5_786 4_645 ?
O7 K O5 97.99(8) 5_776 4_645 ?
O2 K O9 65.00(8) . 1_545 ?
O7 K O9 68.36(8) . 1_545 ?
O10 K O9 130.75(11) 5_786 1_545 ?
O7 K O9 122.97(8) 5_776 1_545 ?
O5 K O9 98.49(8) 4_645 1_545 ?
O2 K C11 74.66(9) . . ?
O7 K C11 18.36(7) . . ?
O10 K C11 67.69(12) 5_786 . ?
O7 K C11 110.83(8) 5_776 . ?
O5 K C11 151.16(8) 4_645 . ?
O9 K C11 67.01(7) 1_545 . ?
O2 K K 139.71(9) . 5_776 ?
O7 K K 48.16(5) . 5_776 ?
O10 K K 79.47(8) 5_786 5_776 ?
O7 K K 46.24(5) 5_776 5_776 ?
O5 K K 143.65(7) 4_645 5_776 ?
O9 K K 98.02(6) 1_545 5_776 ?
C11 K K 65.05(6) . 5_776 ?
O2 K Co1 43.03(7) . . ?
O7 K Co1 58.93(6) . . ?
O10 K Co1 101.35(9) 5_786 . ?
O7 K Co1 145.56(7) 5_776 . ?
O5 K Co1 106.74(7) 4_645 . ?
O9 K Co1 30.90(4) 1_545 . ?
C11 K Co1 48.19(6) . . ?
K K Co1 104.03(4) 5_776 . ?
C1 O1 Co1 102.81(19) . . ?
C1 O1 Co2 123.1(2) . . ?
Co1 O1 Co2 97.81(9) . . ?
C1 O2 K 169.5(2) . . ?
C8 O3 Co1 122.7(2) . 6_575 ?
C8 O4 Co2 142.0(3) . 4_655 ?
C9 O5 K 115.9(3) . 4_655 ?
C11 O6 Co1 130.2(2) . . ?
C11 O7 K 118.0(2) . . ?
C11 O7 K 145.9(2) . 5_776 ?
K O7 K 85.60(8) . 5_776 ?
C18 O8 Co2 142.3(2) . 1_565 ?
C18 O9 Co1 119.8(2) . 1_565 ?
C18 O9 K 116.6(2) . 1_565 ?
Co1 O9 K 96.44(10) 1_565 1_565 ?
C19 O10 K 145.4(4) . 5_786 ?
C9 N1 C6 127.4(3) . . ?
C9 N1 H1A 116.3 . . ?
C6 N1 H1A 116.3 . . ?
C19 N2 C16 129.6(3) . . ?
C19 N2 H2A 115.2 . . ?
C16 N2 H2A 115.2 . . ?
O2 C1 O1 121.2(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 C2 119.3(3) . . ?
C7 C2 C3 120.4(3) . . ?
C7 C2 C1 119.5(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C8 121.7(3) . . ?
C5 C4 C8 117.8(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 N1 121.8(3) . . ?
C7 C6 N1 117.8(3) . . ?
C2 C7 C6 119.7(3) . . ?
C2 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
O4 C8 O3 124.9(3) . . ?
O4 C8 C4 116.5(3) . . ?
O3 C8 C4 118.5(3) . . ?
O5 C9 N1 123.6(4) . . ?
O5 C9 C10' 117.3(6) . . ?
N1 C9 C10' 117.6(7) . . ?
O5 C9 C10 122.6(5) . . ?
N1 C9 C10 112.8(5) . . ?
C10' C9 C10 23.5(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
O7 C11 O6 125.6(3) . . ?
O7 C11 C12 119.6(3) . . ?
O6 C11 C12 114.8(3) . . ?
O7 C11 K 43.66(17) . . ?
O6 C11 K 96.90(19) . . ?
C12 C11 K 133.8(2) . . ?
C17 C12 C13 119.1(3) . . ?
C17 C12 C11 119.9(3) . . ?
C13 C12 C11 121.1(3) . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 C18 119.3(3) . . ?
C13 C14 C18 119.8(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 N2 118.7(3) . . ?
C15 C16 N2 122.9(3) . . ?
C12 C17 C16 122.3(3) . . ?
C12 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
O8 C18 O9 125.9(3) . . ?
O8 C18 C14 119.3(3) . . ?
O9 C18 C14 114.8(3) . . ?
O10 C19 N2 123.6(4) . . ?
O10 C19 C20' 118.0(6) . . ?
N2 C19 C20' 116.7(6) . . ?
O10 C19 C20 122.2(5) . . ?
N2 C19 C20 112.4(5) . . ?
C20' C19 C20 28.0(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.094


#===END
