# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
P.Chadha
P.J.Ragogna
_publ_contact_author_name        'Preeti Chadha'
_publ_contact_author_email       chadhaprits@gmail.com

data_b11003_0m
_database_code_depnum_ccdc_archive 'CCDC 812213'
#TrackingRef '- 2c_Ragogna_Co_polymer.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H25 Co O3'
_chemical_formula_sum            'C20 H25 Co O3'
_chemical_formula_weight         372.33

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   8.3122(4)
_cell_length_b                   10.9110(5)
_cell_length_c                   11.2874(5)
_cell_angle_alpha                82.551(2)
_cell_angle_beta                 68.949(2)
_cell_angle_gamma                75.849(3)
_cell_volume                     925.40(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38362
_cell_measurement_theta_min      5.335
_cell_measurement_theta_max      52.78

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38362
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         31.31
_reflns_number_total             5983
_reflns_number_gt                4262
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.6354P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5983
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.38319(4) 0.32204(3) 0.36212(3) 0.01943(8) Uani 1 1 d . . .
O1 O 0.0071(2) 0.44046(15) 0.23193(16) 0.0344(4) Uani 1 1 d . . .
O2 O 0.1806(2) 0.09637(14) 0.07128(15) 0.0333(4) Uani 1 1 d . . .
O3 O -0.0218(2) -0.02163(17) 0.1643(2) 0.0566(6) Uani 1 1 d . . .
C1 C 0.3274(2) 0.22334(18) 0.52685(19) 0.0208(4) Uani 1 1 d . . .
C2 C 0.2543(2) 0.18593(18) 0.4407(2) 0.0212(4) Uani 1 1 d . . .
C6 C 0.0741(3) 0.1816(2) 0.4464(2) 0.0320(5) Uani 1 1 d . . .
H6A H 0.0434 0.1028 0.4910 0.048 Uiso 1 1 calc R . .
H6B H 0.0714 0.1852 0.3599 0.048 Uiso 1 1 calc R . .
H6C H -0.0111 0.2540 0.4921 0.048 Uiso 1 1 calc R . .
C3 C 0.4333(3) 0.13561(18) 0.35580(19) 0.0215(4) Uani 1 1 d . . .
C7 C 0.5089(3) 0.0577(2) 0.2421(2) 0.0321(5) Uani 1 1 d . . .
H7A H 0.5183 -0.0321 0.2692 0.048 Uiso 1 1 calc R . .
H7B H 0.6264 0.0728 0.1915 0.048 Uiso 1 1 calc R . .
H7C H 0.4319 0.0809 0.1907 0.048 Uiso 1 1 calc R . .
C4 C 0.5048(2) 0.17316(18) 0.44205(19) 0.0203(4) Uani 1 1 d . . .
C8 C 0.6840(3) 0.1510(2) 0.4513(2) 0.0291(5) Uani 1 1 d . . .
H8A H 0.7088 0.0692 0.4959 0.044 Uiso 1 1 calc R . .
H8B H 0.6892 0.2186 0.4984 0.044 Uiso 1 1 calc R . .
H8C H 0.7721 0.1507 0.3657 0.044 Uiso 1 1 calc R . .
C5 C 0.2529(3) 0.2716(2) 0.6569(2) 0.0302(5) Uani 1 1 d . . .
H5A H 0.2399 0.2003 0.7195 0.045 Uiso 1 1 calc R . .
H5B H 0.1373 0.3279 0.6685 0.045 Uiso 1 1 calc R . .
H5C H 0.3325 0.3184 0.6684 0.045 Uiso 1 1 calc R . .
C13 C 0.2333(3) 0.50153(18) 0.3542(2) 0.0245(4) Uani 1 1 d . . .
H13A H 0.1087 0.5328 0.4099 0.029 Uiso 1 1 calc R . .
C12 C 0.3865(3) 0.50971(19) 0.3774(2) 0.0291(5) Uani 1 1 d . . .
H12A H 0.3884 0.5459 0.4537 0.035 Uiso 1 1 calc R . .
C11 C 0.5377(3) 0.4563(2) 0.2748(2) 0.0330(5) Uani 1 1 d . . .
H11A H 0.6636 0.4483 0.2669 0.040 Uiso 1 1 calc R . .
C10 C 0.4783(3) 0.4146(2) 0.1871(2) 0.0282(5) Uani 1 1 d . . .
H10A H 0.5549 0.3734 0.1056 0.034 Uiso 1 1 calc R . .
C9 C 0.2883(3) 0.44305(18) 0.2355(2) 0.0230(4) Uani 1 1 d . . .
C14 C 0.1669(3) 0.41331(18) 0.1796(2) 0.0246(4) Uani 1 1 d . . .
C15 C 0.2494(3) 0.3505(2) 0.0534(2) 0.0330(5) Uani 1 1 d . . .
H15A H 0.3368 0.2730 0.0619 0.040 Uiso 1 1 calc R . .
H15B H 0.3140 0.4084 -0.0108 0.040 Uiso 1 1 calc R . .
C16 C 0.1192(4) 0.3145(2) 0.0043(2) 0.0436(7) Uani 1 1 d . . .
H16A H 0.0233 0.3896 0.0061 0.052 Uiso 1 1 calc R . .
H16B H 0.1809 0.2918 -0.0854 0.052 Uiso 1 1 calc R . .
C17 C 0.0381(3) 0.2066(2) 0.0776(3) 0.0377(6) Uani 1 1 d . . .
H17A H -0.0284 0.2283 0.1672 0.045 Uiso 1 1 calc R . .
H17B H -0.0443 0.1888 0.0402 0.045 Uiso 1 1 calc R . .
C18 C 0.1300(3) -0.0125(2) 0.1207(2) 0.0321(5) Uani 1 1 d . . .
C19 C 0.2832(3) -0.1174(2) 0.1129(2) 0.0332(5) Uani 1 1 d . . .
H19A H 0.3989 -0.1026 0.0716 0.040 Uiso 1 1 calc R . .
C20 C 0.2628(4) -0.2310(3) 0.1621(3) 0.0496(7) Uani 1 1 d . . .
H20A H 0.367(4) -0.298(3) 0.157(3) 0.056(9) Uiso 1 1 d . . .
H20B H 0.140(5) -0.249(3) 0.201(3) 0.079(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01949(12) 0.01601(13) 0.02414(15) 0.00322(10) -0.00939(10) -0.00540(9)
O1 0.0313(8) 0.0299(8) 0.0460(10) -0.0079(7) -0.0214(7) 0.0023(6)
O2 0.0410(9) 0.0202(7) 0.0404(10) -0.0012(7) -0.0167(8) -0.0056(6)
O3 0.0355(10) 0.0342(10) 0.0870(16) -0.0013(10) -0.0057(10) -0.0080(8)
C1 0.0201(9) 0.0178(9) 0.0244(10) 0.0022(8) -0.0082(8) -0.0047(7)
C2 0.0194(9) 0.0156(9) 0.0296(11) 0.0049(8) -0.0101(8) -0.0058(7)
C6 0.0231(10) 0.0279(11) 0.0489(14) 0.0050(10) -0.0166(10) -0.0093(8)
C3 0.0227(9) 0.0159(9) 0.0266(11) 0.0020(8) -0.0101(8) -0.0044(7)
C7 0.0383(12) 0.0249(11) 0.0329(12) -0.0033(9) -0.0138(10) -0.0029(9)
C4 0.0177(8) 0.0177(9) 0.0261(10) 0.0041(8) -0.0088(8) -0.0051(7)
C8 0.0217(10) 0.0288(11) 0.0386(13) 0.0043(9) -0.0141(9) -0.0058(8)
C5 0.0322(11) 0.0277(11) 0.0263(11) -0.0006(9) -0.0062(9) -0.0048(9)
C13 0.0307(10) 0.0152(9) 0.0293(11) -0.0013(8) -0.0137(9) -0.0023(8)
C12 0.0426(13) 0.0161(9) 0.0373(13) 0.0030(9) -0.0226(10) -0.0103(9)
C11 0.0315(11) 0.0265(11) 0.0466(14) 0.0123(10) -0.0182(11) -0.0160(9)
C10 0.0280(10) 0.0228(10) 0.0293(12) 0.0076(9) -0.0056(9) -0.0084(8)
C9 0.0291(10) 0.0156(9) 0.0256(11) 0.0042(8) -0.0125(9) -0.0049(7)
C14 0.0334(11) 0.0140(9) 0.0277(11) 0.0026(8) -0.0152(9) -0.0021(8)
C15 0.0519(14) 0.0253(11) 0.0236(11) 0.0017(9) -0.0139(10) -0.0115(10)
C16 0.081(2) 0.0262(12) 0.0374(14) 0.0032(10) -0.0380(14) -0.0104(12)
C17 0.0475(14) 0.0234(11) 0.0526(16) -0.0056(11) -0.0319(13) -0.0017(10)
C18 0.0373(12) 0.0231(11) 0.0341(13) -0.0034(9) -0.0089(10) -0.0071(9)
C19 0.0366(12) 0.0286(12) 0.0299(12) -0.0019(10) -0.0065(10) -0.0059(9)
C20 0.0485(17) 0.0321(14) 0.0546(18) 0.0094(13) -0.0072(14) -0.0055(12)

_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 C2 1.9731(19) . ?
Co1 C3 1.9795(19) . ?
Co1 C1 1.984(2) . ?
Co1 C4 1.9868(19) . ?
Co1 C9 2.0541(19) . ?
Co1 C13 2.0583(19) . ?
Co1 C10 2.073(2) . ?
Co1 C12 2.085(2) . ?
Co1 C11 2.098(2) . ?
O1 C14 1.221(3) . ?
O2 C18 1.343(3) . ?
O2 C17 1.456(3) . ?
O3 C18 1.203(3) . ?
C1 C4 1.456(3) . ?
C1 C2 1.459(3) . ?
C1 C5 1.484(3) . ?
C2 C3 1.465(3) . ?
C2 C6 1.488(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 C4 1.452(3) . ?
C3 C7 1.485(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 C8 1.489(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C13 C12 1.413(3) . ?
C13 C9 1.432(3) . ?
C13 H13A 1.0000 . ?
C12 C11 1.426(3) . ?
C12 H12A 1.0000 . ?
C11 C10 1.417(3) . ?
C11 H11A 1.0000 . ?
C10 C9 1.440(3) . ?
C10 H10A 1.0000 . ?
C9 C14 1.480(3) . ?
C14 C15 1.514(3) . ?
C15 C16 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.502(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.473(3) . ?
C19 C20 1.316(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.98(3) . ?
C20 H20B 1.01(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
C2 Co1 C3 43.51(8) . . ?
C2 Co1 C1 43.28(8) . . ?
C3 Co1 C1 62.80(8) . . ?
C2 Co1 C4 62.63(8) . . ?
C3 Co1 C4 42.93(8) . . ?
C1 Co1 C4 43.00(8) . . ?
C2 Co1 C9 115.06(8) . . ?
C3 Co1 C9 123.01(8) . . ?
C1 Co1 C9 147.19(8) . . ?
C4 Co1 C9 163.42(8) . . ?
C2 Co1 C13 116.85(8) . . ?
C3 Co1 C13 153.73(8) . . ?
C1 Co1 C13 118.09(8) . . ?
C4 Co1 C13 155.82(8) . . ?
C9 Co1 C13 40.76(8) . . ?
C2 Co1 C10 140.15(9) . . ?
C3 Co1 C10 114.13(9) . . ?
C1 Co1 C10 171.96(8) . . ?
C4 Co1 C10 129.39(8) . . ?
C9 Co1 C10 40.84(8) . . ?
C13 Co1 C10 68.21(9) . . ?
C2 Co1 C12 143.80(9) . . ?
C3 Co1 C12 166.38(8) . . ?
C1 Co1 C12 113.93(8) . . ?
C4 Co1 C12 124.96(8) . . ?
C9 Co1 C12 67.52(8) . . ?
C13 Co1 C12 39.88(8) . . ?
C10 Co1 C12 67.15(9) . . ?
C2 Co1 C11 175.70(9) . . ?
C3 Co1 C11 132.33(9) . . ?
C1 Co1 C11 136.05(8) . . ?
C4 Co1 C11 113.77(8) . . ?
C9 Co1 C11 67.62(8) . . ?
C13 Co1 C11 67.43(9) . . ?
C10 Co1 C11 39.72(9) . . ?
C12 Co1 C11 39.85(9) . . ?
C18 O2 C17 115.54(18) . . ?
C4 C1 C2 89.83(15) . . ?
C4 C1 C5 134.42(18) . . ?
C2 C1 C5 134.99(18) . . ?
C4 C1 Co1 68.59(11) . . ?
C2 C1 Co1 67.95(11) . . ?
C5 C1 Co1 128.09(14) . . ?
C1 C2 C3 89.85(15) . . ?
C1 C2 C6 134.93(19) . . ?
C3 C2 C6 134.58(19) . . ?
C1 C2 Co1 68.77(11) . . ?
C3 C2 Co1 68.48(10) . . ?
C6 C2 Co1 127.04(14) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3 C2 89.78(15) . . ?
C4 C3 C7 134.63(18) . . ?
C2 C3 C7 134.74(18) . . ?
C4 C3 Co1 68.80(11) . . ?
C2 C3 Co1 68.01(10) . . ?
C7 C3 Co1 128.28(15) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C4 C1 90.54(15) . . ?
C3 C4 C8 134.70(18) . . ?
C1 C4 C8 134.12(18) . . ?
C3 C4 Co1 68.27(11) . . ?
C1 C4 Co1 68.41(11) . . ?
C8 C4 Co1 127.76(14) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C13 C9 107.88(19) . . ?
C12 C13 Co1 71.06(12) . . ?
C9 C13 Co1 69.46(11) . . ?
C12 C13 H13A 126.1 . . ?
C9 C13 H13A 126.1 . . ?
Co1 C13 H13A 126.1 . . ?
C13 C12 C11 108.73(19) . . ?
C13 C12 Co1 69.06(11) . . ?
C11 C12 Co1 70.58(12) . . ?
C13 C12 H12A 125.6 . . ?
C11 C12 H12A 125.6 . . ?
Co1 C12 H12A 125.6 . . ?
C10 C11 C12 107.96(19) . . ?
C10 C11 Co1 69.19(12) . . ?
C12 C11 Co1 69.56(12) . . ?
C10 C11 H11A 126.0 . . ?
C12 C11 H11A 126.0 . . ?
Co1 C11 H11A 126.0 . . ?
C11 C10 C9 107.9(2) . . ?
C11 C10 Co1 71.09(13) . . ?
C9 C10 Co1 68.87(11) . . ?
C11 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Co1 C10 H10A 126.0 . . ?
C13 C9 C10 107.50(18) . . ?
C13 C9 C14 124.58(19) . . ?
C10 C9 C14 127.85(19) . . ?
C13 C9 Co1 69.78(11) . . ?
C10 C9 Co1 70.29(12) . . ?
C14 C9 Co1 122.97(14) . . ?
O1 C14 C9 121.41(19) . . ?
O1 C14 C15 121.47(19) . . ?
C9 C14 C15 117.11(19) . . ?
C14 C15 C16 114.9(2) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 114.86(19) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
O2 C17 C16 107.8(2) . . ?
O2 C17 H17A 110.2 . . ?
C16 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O3 C18 O2 123.4(2) . . ?
O3 C18 C19 125.2(2) . . ?
O2 C18 C19 111.4(2) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 H20A 119.5(17) . . ?
C19 C20 H20B 119.6(19) . . ?
H20A C20 H20B 121(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Co1 C1 C4 98.95(15) . . . . ?
C3 Co1 C1 C4 49.01(11) . . . . ?
C9 Co1 C1 C4 158.48(13) . . . . ?
C13 Co1 C1 C4 -160.69(11) . . . . ?
C10 Co1 C1 C4 -20.4(6) . . . . ?
C12 Co1 C1 C4 -116.32(12) . . . . ?
C11 Co1 C1 C4 -74.89(15) . . . . ?
C3 Co1 C1 C2 -49.93(11) . . . . ?
C4 Co1 C1 C2 -98.95(14) . . . . ?
C9 Co1 C1 C2 59.53(18) . . . . ?
C13 Co1 C1 C2 100.36(12) . . . . ?
C10 Co1 C1 C2 -119.3(6) . . . . ?
C12 Co1 C1 C2 144.73(12) . . . . ?
C11 Co1 C1 C2 -173.84(13) . . . . ?
C2 Co1 C1 C5 -130.7(2) . . . . ?
C3 Co1 C1 C5 179.4(2) . . . . ?
C4 Co1 C1 C5 130.4(2) . . . . ?
C9 Co1 C1 C5 -71.1(2) . . . . ?
C13 Co1 C1 C5 -30.3(2) . . . . ?
C10 Co1 C1 C5 110.0(6) . . . . ?
C12 Co1 C1 C5 14.1(2) . . . . ?
C11 Co1 C1 C5 55.5(2) . . . . ?
C4 C1 C2 C3 0.01(15) . . . . ?
C5 C1 C2 C3 -170.7(2) . . . . ?
Co1 C1 C2 C3 66.89(11) . . . . ?
C4 C1 C2 C6 171.4(2) . . . . ?
C5 C1 C2 C6 0.7(4) . . . . ?
Co1 C1 C2 C6 -121.7(2) . . . . ?
C4 C1 C2 Co1 -66.88(11) . . . . ?
C5 C1 C2 Co1 122.4(2) . . . . ?
C3 Co1 C2 C1 98.64(14) . . . . ?
C4 Co1 C2 C1 49.35(11) . . . . ?
C9 Co1 C2 C1 -148.97(11) . . . . ?
C13 Co1 C2 C1 -103.44(12) . . . . ?
C10 Co1 C2 C1 169.02(13) . . . . ?
C12 Co1 C2 C1 -63.32(17) . . . . ?
C11 Co1 C2 C1 83.3(12) . . . . ?
C1 Co1 C2 C3 -98.64(14) . . . . ?
C4 Co1 C2 C3 -49.29(11) . . . . ?
C9 Co1 C2 C3 112.39(12) . . . . ?
C13 Co1 C2 C3 157.92(11) . . . . ?
C10 Co1 C2 C3 70.39(16) . . . . ?
C12 Co1 C2 C3 -161.96(13) . . . . ?
C11 Co1 C2 C3 -15.4(13) . . . . ?
C3 Co1 C2 C6 -130.4(2) . . . . ?
C1 Co1 C2 C6 131.0(2) . . . . ?
C4 Co1 C2 C6 -179.7(2) . . . . ?
C9 Co1 C2 C6 -18.0(2) . . . . ?
C13 Co1 C2 C6 27.6(2) . . . . ?
C10 Co1 C2 C6 -60.0(2) . . . . ?
C12 Co1 C2 C6 67.7(2) . . . . ?
C11 Co1 C2 C6 -145.7(12) . . . . ?
C1 C2 C3 C4 -0.01(15) . . . . ?
C6 C2 C3 C4 -171.5(2) . . . . ?
Co1 C2 C3 C4 67.14(11) . . . . ?
C1 C2 C3 C7 170.1(2) . . . . ?
C6 C2 C3 C7 -1.4(4) . . . . ?
Co1 C2 C3 C7 -122.7(2) . . . . ?
C1 C2 C3 Co1 -67.16(11) . . . . ?
C6 C2 C3 Co1 121.4(2) . . . . ?
C2 Co1 C3 C4 -98.75(15) . . . . ?
C1 Co1 C3 C4 -49.10(11) . . . . ?
C9 Co1 C3 C4 168.43(11) . . . . ?
C13 Co1 C3 C4 -148.02(18) . . . . ?
C10 Co1 C3 C4 122.65(12) . . . . ?
C12 Co1 C3 C4 30.3(4) . . . . ?
C11 Co1 C3 C4 79.71(15) . . . . ?
C1 Co1 C3 C2 49.65(11) . . . . ?
C4 Co1 C3 C2 98.75(15) . . . . ?
C9 Co1 C3 C2 -92.83(13) . . . . ?
C13 Co1 C3 C2 -49.3(2) . . . . ?
C10 Co1 C3 C2 -138.60(12) . . . . ?
C12 Co1 C3 C2 129.0(4) . . . . ?
C11 Co1 C3 C2 178.46(13) . . . . ?
C2 Co1 C3 C7 130.4(2) . . . . ?
C1 Co1 C3 C7 -179.9(2) . . . . ?
C4 Co1 C3 C7 -130.8(2) . . . . ?
C9 Co1 C3 C7 37.6(2) . . . . ?
C13 Co1 C3 C7 81.1(3) . . . . ?
C10 Co1 C3 C7 -8.2(2) . . . . ?
C12 Co1 C3 C7 -100.6(4) . . . . ?
C11 Co1 C3 C7 -51.1(2) . . . . ?
C2 C3 C4 C1 0.01(15) . . . . ?
C7 C3 C4 C1 -170.1(2) . . . . ?
Co1 C3 C4 C1 66.43(11) . . . . ?
C2 C3 C4 C8 171.4(2) . . . . ?
C7 C3 C4 C8 1.2(4) . . . . ?
Co1 C3 C4 C8 -122.2(2) . . . . ?
C2 C3 C4 Co1 -66.42(10) . . . . ?
C7 C3 C4 Co1 123.4(2) . . . . ?
C2 C1 C4 C3 -0.01(15) . . . . ?
C5 C1 C4 C3 170.8(2) . . . . ?
Co1 C1 C4 C3 -66.30(11) . . . . ?
C2 C1 C4 C8 -171.5(2) . . . . ?
C5 C1 C4 C8 -0.7(4) . . . . ?
Co1 C1 C4 C8 122.2(2) . . . . ?
C2 C1 C4 Co1 66.29(11) . . . . ?
C5 C1 C4 Co1 -122.9(2) . . . . ?
C2 Co1 C4 C3 50.01(12) . . . . ?
C1 Co1 C4 C3 99.71(14) . . . . ?
C9 Co1 C4 C3 -36.1(3) . . . . ?
C13 Co1 C4 C3 145.10(19) . . . . ?
C10 Co1 C4 C3 -83.90(14) . . . . ?
C12 Co1 C4 C3 -171.67(12) . . . . ?
C11 Co1 C4 C3 -127.36(12) . . . . ?
C2 Co1 C4 C1 -49.69(11) . . . . ?
C3 Co1 C4 C1 -99.71(14) . . . . ?
C9 Co1 C4 C1 -135.8(3) . . . . ?
C13 Co1 C4 C1 45.4(2) . . . . ?
C10 Co1 C4 C1 176.39(12) . . . . ?
C12 Co1 C4 C1 88.62(13) . . . . ?
C11 Co1 C4 C1 132.93(12) . . . . ?
C2 Co1 C4 C8 -179.5(2) . . . . ?
C3 Co1 C4 C8 130.5(2) . . . . ?
C1 Co1 C4 C8 -129.8(2) . . . . ?
C9 Co1 C4 C8 94.3(3) . . . . ?
C13 Co1 C4 C8 -84.4(3) . . . . ?
C10 Co1 C4 C8 46.6(2) . . . . ?
C12 Co1 C4 C8 -41.2(2) . . . . ?
C11 Co1 C4 C8 3.1(2) . . . . ?
C2 Co1 C13 C12 143.59(13) . . . . ?
C3 Co1 C13 C12 179.37(18) . . . . ?
C1 Co1 C13 C12 94.49(14) . . . . ?
C4 Co1 C13 C12 61.1(2) . . . . ?
C9 Co1 C13 C12 -118.37(18) . . . . ?
C10 Co1 C13 C12 -80.00(14) . . . . ?
C11 Co1 C13 C12 -36.96(13) . . . . ?
C2 Co1 C13 C9 -98.04(13) . . . . ?
C3 Co1 C13 C9 -62.3(2) . . . . ?
C1 Co1 C13 C9 -147.14(12) . . . . ?
C4 Co1 C13 C9 179.46(17) . . . . ?
C10 Co1 C13 C9 38.38(12) . . . . ?
C12 Co1 C13 C9 118.37(18) . . . . ?
C11 Co1 C13 C9 81.42(13) . . . . ?
C9 C13 C12 C11 -0.3(2) . . . . ?
Co1 C13 C12 C11 59.63(15) . . . . ?
C9 C13 C12 Co1 -59.97(13) . . . . ?
C2 Co1 C12 C13 -63.73(19) . . . . ?
C3 Co1 C12 C13 -178.8(3) . . . . ?
C1 Co1 C12 C13 -105.81(13) . . . . ?
C4 Co1 C12 C13 -154.05(12) . . . . ?
C9 Co1 C12 C13 38.44(13) . . . . ?
C10 Co1 C12 C13 82.88(14) . . . . ?
C11 Co1 C12 C13 119.97(19) . . . . ?
C2 Co1 C12 C11 176.30(14) . . . . ?
C3 Co1 C12 C11 61.2(4) . . . . ?
C1 Co1 C12 C11 134.22(13) . . . . ?
C4 Co1 C12 C11 85.98(15) . . . . ?
C9 Co1 C12 C11 -81.53(14) . . . . ?
C13 Co1 C12 C11 -119.97(19) . . . . ?
C10 Co1 C12 C11 -37.09(13) . . . . ?
C13 C12 C11 C10 0.0(2) . . . . ?
Co1 C12 C11 C10 58.72(15) . . . . ?
C13 C12 C11 Co1 -58.68(14) . . . . ?
C2 Co1 C11 C10 90.9(12) . . . . ?
C3 Co1 C11 C10 76.63(16) . . . . ?
C1 Co1 C11 C10 169.73(13) . . . . ?
C4 Co1 C11 C10 123.71(13) . . . . ?
C9 Co1 C11 C10 -38.32(13) . . . . ?
C13 Co1 C11 C10 -82.60(14) . . . . ?
C12 Co1 C11 C10 -119.58(19) . . . . ?
C2 Co1 C11 C12 -149.5(12) . . . . ?
C3 Co1 C11 C12 -163.79(12) . . . . ?
C1 Co1 C11 C12 -70.69(17) . . . . ?
C4 Co1 C11 C12 -116.71(13) . . . . ?
C9 Co1 C11 C12 81.26(13) . . . . ?
C13 Co1 C11 C12 36.98(12) . . . . ?
C10 Co1 C11 C12 119.58(19) . . . . ?
C12 C11 C10 C9 0.3(2) . . . . ?
Co1 C11 C10 C9 59.24(14) . . . . ?
C12 C11 C10 Co1 -58.95(15) . . . . ?
C2 Co1 C10 C11 -173.28(14) . . . . ?
C3 Co1 C10 C11 -127.99(13) . . . . ?
C1 Co1 C10 C11 -62.2(6) . . . . ?
C4 Co1 C10 C11 -80.08(16) . . . . ?
C9 Co1 C10 C11 118.76(18) . . . . ?
C13 Co1 C10 C11 80.47(14) . . . . ?
C12 Co1 C10 C11 37.21(13) . . . . ?
C2 Co1 C10 C9 67.96(17) . . . . ?
C3 Co1 C10 C9 113.24(12) . . . . ?
C1 Co1 C10 C9 179.0(6) . . . . ?
C4 Co1 C10 C9 161.15(11) . . . . ?
C13 Co1 C10 C9 -38.30(12) . . . . ?
C12 Co1 C10 C9 -81.55(13) . . . . ?
C11 Co1 C10 C9 -118.76(18) . . . . ?
C12 C13 C9 C10 0.5(2) . . . . ?
Co1 C13 C9 C10 -60.46(14) . . . . ?
C12 C13 C9 C14 177.76(18) . . . . ?
Co1 C13 C9 C14 116.77(19) . . . . ?
C12 C13 C9 Co1 60.99(14) . . . . ?
C11 C10 C9 C13 -0.5(2) . . . . ?
Co1 C10 C9 C13 60.13(13) . . . . ?
C11 C10 C9 C14 -177.62(19) . . . . ?
Co1 C10 C9 C14 -117.0(2) . . . . ?
C11 C10 C9 Co1 -60.64(15) . . . . ?
C2 Co1 C9 C13 102.77(13) . . . . ?
C3 Co1 C9 C13 152.16(12) . . . . ?
C1 Co1 C9 C13 62.06(19) . . . . ?
C4 Co1 C9 C13 -179.2(2) . . . . ?
C10 Co1 C9 C13 -118.19(17) . . . . ?
C12 Co1 C9 C13 -37.63(12) . . . . ?
C11 Co1 C9 C13 -80.90(13) . . . . ?
C2 Co1 C9 C10 -139.04(13) . . . . ?
C3 Co1 C9 C10 -89.65(14) . . . . ?
C1 Co1 C9 C10 -179.75(15) . . . . ?
C4 Co1 C9 C10 -61.0(3) . . . . ?
C13 Co1 C9 C10 118.19(17) . . . . ?
C12 Co1 C9 C10 80.56(13) . . . . ?
C11 Co1 C9 C10 37.29(13) . . . . ?
C2 Co1 C9 C14 -16.0(2) . . . . ?
C3 Co1 C9 C14 33.3(2) . . . . ?
C1 Co1 C9 C14 -56.8(2) . . . . ?
C4 Co1 C9 C14 62.0(4) . . . . ?
C13 Co1 C9 C14 -118.8(2) . . . . ?
C10 Co1 C9 C14 123.0(2) . . . . ?
C12 Co1 C9 C14 -156.4(2) . . . . ?
C11 Co1 C9 C14 160.3(2) . . . . ?
C13 C9 C14 O1 1.7(3) . . . . ?
C10 C9 C14 O1 178.4(2) . . . . ?
Co1 C9 C14 O1 88.7(2) . . . . ?
C13 C9 C14 C15 -179.59(18) . . . . ?
C10 C9 C14 C15 -2.9(3) . . . . ?
Co1 C9 C14 C15 -92.6(2) . . . . ?
O1 C14 C15 C16 -5.0(3) . . . . ?
C9 C14 C15 C16 176.33(18) . . . . ?
C14 C15 C16 C17 -70.4(3) . . . . ?
C18 O2 C17 C16 -173.16(18) . . . . ?
C15 C16 C17 O2 -59.7(3) . . . . ?
C17 O2 C18 O3 2.1(3) . . . . ?
C17 O2 C18 C19 -178.42(18) . . . . ?
O3 C18 C19 C20 -4.2(4) . . . . ?
O2 C18 C19 C20 176.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        31.31
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.078