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


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data_2011sot0106
_database_code_depnum_ccdc_archive 'CCDC 909638'
#TrackingRef '2011sot0106_for RSC.cif'


_chemical_compound_source        'Thomas Bandy'
_database_code_CSD               11ST0106
_database_code_depnum_ccdc_archive ?

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 Co N6 O4, 6(C3 H7 N O), 2(Cl)'
_chemical_formula_sum            'C62 H72 Cl2 Co N12 O10'
_chemical_formula_weight         1275.15

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                   8.7683(15)
_cell_length_b                   18.903(3)
_cell_length_c                   19.765(4)
_cell_angle_alpha                76.568(10)
_cell_angle_beta                 80.430(10)
_cell_angle_gamma                85.719(11)
_cell_volume                     3139.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    45838
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.73

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9197
_exptl_absorpt_correction_T_max  0.9197
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;



_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16592
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.03
_reflns_number_total             8528
_reflns_number_gt                5495
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^ > 2\s(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.

The crystal quality of this sample was poor, and individual crystals were
subject to solvent loss. Several data sets were collected but all showed
poorly defined reflections, poor resolution and a high background.
;

_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^)+(0.1201P)^2^+5.1386P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8528
_refine_ls_number_parameters     796
_refine_ls_number_restraints     875
_refine_ls_R_factor_all          0.2688
_refine_ls_R_factor_gt           0.1998
_refine_ls_wR_factor_ref         0.4543
_refine_ls_wR_factor_gt          0.4262
_refine_ls_goodness_of_fit_ref   1.961
_refine_ls_restrained_S_all      1.891
_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 0.32597(17) 0.28167(8) 0.69185(7) 0.0363(4) Uani 1 1 d . . .
O1 O 0.0015(10) 0.2808(5) 1.2532(4) 0.063(3) Uani 1 1 d U . .
H1 H -0.0162 0.2886 1.2940 0.094 Uiso 1 1 calc R . .
O2 O 0.1074(10) 0.3898(5) 1.2283(4) 0.058(2) Uani 1 1 d U . .
O3 O 0.4199(10) 0.1427(5) 0.1720(4) 0.064(3) Uani 1 1 d U . .
H3 H 0.4452 0.1295 0.1337 0.095 Uiso 1 1 calc R . .
O4 O 0.6748(11) 0.1432(6) 0.1638(5) 0.077(3) Uani 1 1 d U . .
N1 N 0.4125(9) 0.1847(5) 0.7396(4) 0.037(2) Uani 1 1 d U . .
N2 N 0.2909(11) 0.2937(5) 0.7853(4) 0.039(2) Uani 1 1 d U . .
N3 N 0.2292(9) 0.3816(4) 0.6749(4) 0.030(2) Uani 1 1 d U . .
N4 N 0.1137(10) 0.2327(5) 0.6838(4) 0.036(2) Uani 1 1 d U . .
N5 N 0.3624(9) 0.2686(5) 0.5972(4) 0.032(2) Uani 1 1 d U . .
N6 N 0.5587(10) 0.3225(5) 0.6552(4) 0.040(2) Uani 1 1 d U . .
C1 C 0.0709(13) 0.3366(7) 1.2096(6) 0.042(3) Uani 1 1 d U . .
C2 C 0.1068(13) 0.3291(6) 1.1376(6) 0.042(3) Uani 1 1 d U . .
C3 C 0.1279(13) 0.3907(7) 1.0823(6) 0.046(3) Uani 1 1 d U . .
H3A H 0.1118 0.4375 1.0930 0.056 Uiso 1 1 calc R . .
C4 C 0.1718(14) 0.3865(7) 1.0120(6) 0.048(3) Uani 1 1 d U . .
H4 H 0.1922 0.4293 0.9761 0.057 Uiso 1 1 calc R . .
C5 C 0.1853(14) 0.3176(7) 0.9953(6) 0.047(3) Uani 1 1 d U . .
C6 C 0.1641(12) 0.2542(7) 1.0504(6) 0.052(3) Uani 1 1 d U . .
H6 H 0.1791 0.2072 1.0401 0.062 Uiso 1 1 calc R . .
C7 C 0.1208(13) 0.2616(7) 1.1200(6) 0.049(3) Uani 1 1 d U . .
H7 H 0.1004 0.2191 1.1563 0.059 Uiso 1 1 calc R . .
C8 C 0.4694(12) 0.1309(6) 0.7059(6) 0.034(3) Uani 1 1 d U . .
H8 H 0.4714 0.1365 0.6567 0.041 Uiso 1 1 calc R . .
C9 C 0.5247(12) 0.0674(6) 0.7476(6) 0.042(3) Uani 1 1 d U . .
H9 H 0.5645 0.0287 0.7257 0.050 Uiso 1 1 calc R . .
C10 C 0.5244(13) 0.0579(6) 0.8189(6) 0.045(3) Uani 1 1 d U . .
H10 H 0.5660 0.0145 0.8457 0.054 Uiso 1 1 calc R . .
C11 C 0.4595(14) 0.1156(7) 0.8505(6) 0.050(3) Uani 1 1 d U . .
H11 H 0.4544 0.1121 0.8995 0.061 Uiso 1 1 calc R . .
C12 C 0.4048(11) 0.1761(6) 0.8079(5) 0.036(3) Uani 1 1 d U . .
C13 C 0.3297(12) 0.2401(6) 0.8389(6) 0.035(3) Uani 1 1 d U . .
C14 C 0.2960(13) 0.2460(7) 0.9060(5) 0.044(3) Uani 1 1 d U . .
H14 H 0.3174 0.2062 0.9429 0.053 Uiso 1 1 calc R . .
C15 C 0.2315(13) 0.3086(6) 0.9210(6) 0.041(3) Uani 1 1 d U . .
C16 C 0.1893(13) 0.3657(6) 0.8665(6) 0.042(3) Uani 1 1 d U . .
H16 H 0.1374 0.4086 0.8772 0.050 Uiso 1 1 calc R . .
C17 C 0.2232(12) 0.3590(6) 0.7992(6) 0.036(3) Uani 1 1 d U . .
C18 C 0.1900(13) 0.4070(6) 0.7339(6) 0.039(3) Uani 1 1 d U . .
C19 C 0.1243(13) 0.4773(6) 0.7306(6) 0.045(3) Uani 1 1 d U . .
H19 H 0.0957 0.4951 0.7723 0.054 Uiso 1 1 calc R . .
C20 C 0.1015(12) 0.5204(6) 0.6663(6) 0.038(3) Uani 1 1 d U . .
H20 H 0.0597 0.5687 0.6627 0.045 Uiso 1 1 calc R . .
C21 C 0.1409(12) 0.4916(6) 0.6070(5) 0.036(3) Uani 1 1 d U . .
H21 H 0.1225 0.5205 0.5627 0.043 Uiso 1 1 calc R . .
C22 C 0.2053(12) 0.4232(6) 0.6104(5) 0.036(3) Uani 1 1 d U . .
H22 H 0.2330 0.4047 0.5691 0.044 Uiso 1 1 calc R . .
C23 C 0.5428(16) 0.1526(7) 0.1960(6) 0.056(3) Uani 1 1 d U . .
C24 C 0.5115(13) 0.1752(7) 0.2639(6) 0.047(3) Uani 1 1 d U . .
C25 C 0.3646(14) 0.1936(7) 0.2921(6) 0.052(3) Uani 1 1 d U . .
H25 H 0.2806 0.1906 0.2682 0.062 Uiso 1 1 calc R . .
C26 C 0.3364(14) 0.2165(7) 0.3549(6) 0.045(3) Uani 1 1 d U . .
H26 H 0.2328 0.2268 0.3742 0.054 Uiso 1 1 calc R . .
C27 C 0.4597(14) 0.2248(7) 0.3913(6) 0.047(3) Uani 1 1 d U . .
C28 C 0.6087(14) 0.2073(6) 0.3614(6) 0.048(3) Uani 1 1 d U . .
H28 H 0.6924 0.2100 0.3856 0.058 Uiso 1 1 calc R . .
C29 C 0.6397(13) 0.1861(7) 0.2975(6) 0.047(3) Uani 1 1 d U . .
H29 H 0.7434 0.1788 0.2764 0.056 Uiso 1 1 calc R . .
C30 C 0.6503(13) 0.3517(6) 0.6882(6) 0.043(3) Uani 1 1 d U . .
H30 H 0.6155 0.3530 0.7361 0.051 Uiso 1 1 calc R . .
C31 C 0.7917(12) 0.3800(6) 0.6574(5) 0.033(3) Uani 1 1 d U . .
H31 H 0.8524 0.4010 0.6826 0.039 Uiso 1 1 calc R . .
C32 C 0.8412(13) 0.3766(6) 0.5887(6) 0.042(3) Uani 1 1 d U . .
H32 H 0.9391 0.3948 0.5658 0.050 Uiso 1 1 calc R . .
C33 C 0.7494(12) 0.3468(6) 0.5523(5) 0.036(3) Uani 1 1 d U . .
H33 H 0.7818 0.3446 0.5045 0.043 Uiso 1 1 calc R . .
C34 C 0.6128(12) 0.3212(6) 0.5876(5) 0.034(3) Uani 1 1 d U . .
C35 C 0.5020(13) 0.2873(6) 0.5542(5) 0.032(3) Uani 1 1 d U . .
C36 C 0.5325(13) 0.2707(6) 0.4897(6) 0.039(3) Uani 1 1 d U . .
H36 H 0.6329 0.2790 0.4633 0.047 Uiso 1 1 calc R . .
C37 C 0.4251(13) 0.2426(7) 0.4612(6) 0.045(3) Uani 1 1 d U . .
C38 C 0.2817(12) 0.2296(6) 0.5042(5) 0.037(3) Uani 1 1 d U . .
H38 H 0.2002 0.2129 0.4864 0.044 Uiso 1 1 calc R . .
C39 C 0.2571(12) 0.2402(6) 0.5699(5) 0.033(3) Uani 1 1 d U . .
C40 C 0.1124(12) 0.2210(6) 0.6194(6) 0.038(3) Uani 1 1 d U . .
C41 C -0.0122(13) 0.1918(7) 0.6019(7) 0.047(3) Uani 1 1 d U . .
H41 H -0.0114 0.1842 0.5560 0.057 Uiso 1 1 calc R . .
C42 C -0.1398(14) 0.1742(7) 0.6552(6) 0.049(3) Uani 1 1 d U . .
H42 H -0.2287 0.1551 0.6453 0.059 Uiso 1 1 calc R . .
C43 C -0.1372(13) 0.1843(6) 0.7201(6) 0.046(3) Uani 1 1 d U . .
H43 H -0.2214 0.1693 0.7566 0.055 Uiso 1 1 calc R . .
C44 C -0.0117(12) 0.2165(6) 0.7341(6) 0.040(3) Uani 1 1 d U . .
H44 H -0.0139 0.2271 0.7790 0.048 Uiso 1 1 calc R . .
Cl1 Cl -0.0582(3) 0.27896(18) 1.40632(15) 0.0498(9) Uani 1 1 d . . .
Cl2 Cl 0.4096(4) 0.09588(16) 0.04102(15) 0.0476(8) Uani 1 1 d . . .
O5 O 0.8386(14) 0.3578(7) 0.8262(5) 0.113(5) Uani 1 1 d DU . .
N7 N 0.7283(12) 0.3131(5) 0.9397(4) 0.066(3) Uani 1 1 d DU . .
C45 C 0.7762(16) 0.3723(7) 0.9650(7) 0.082(5) Uani 1 1 d DU . .
H45A H 0.6861 0.3935 0.9909 0.123 Uiso 1 1 calc R . .
H45B H 0.8218 0.4096 0.9250 0.123 Uiso 1 1 calc R . .
H45C H 0.8531 0.3541 0.9963 0.123 Uiso 1 1 calc R . .
C46 C 0.6387(16) 0.2601(7) 0.9906(7) 0.086(5) Uani 1 1 d DU . .
H46A H 0.6835 0.2486 1.0343 0.129 Uiso 1 1 calc R . .
H46B H 0.6387 0.2159 0.9728 0.129 Uiso 1 1 calc R . .
H46C H 0.5323 0.2793 0.9999 0.129 Uiso 1 1 calc R . .
C47 C 0.7685(17) 0.3127(8) 0.8722(5) 0.083(5) Uani 1 1 d DU . .
H47 H 0.7384 0.2717 0.8581 0.100 Uiso 1 1 calc R . .
O6 O 0.8266(12) 0.1325(6) 0.8844(5) 0.088(4) Uani 1 1 d DU . .
N8 N 0.8526(11) 0.0755(5) 0.9965(4) 0.060(3) Uani 1 1 d DU . .
C48 C 0.9623(13) 0.1254(7) 1.0033(7) 0.064(4) Uani 1 1 d DU . .
H48A H 0.9495 0.1300 1.0524 0.096 Uiso 1 1 calc R . .
H48B H 0.9444 0.1732 0.9728 0.096 Uiso 1 1 calc R . .
H48C H 1.0676 0.1071 0.9895 0.096 Uiso 1 1 calc R . .
C49 C 0.8011(16) 0.0229(7) 1.0583(6) 0.068(4) Uani 1 1 d DU . .
H49A H 0.7542 0.0475 1.0957 0.102 Uiso 1 1 calc R . .
H49B H 0.8892 -0.0083 1.0734 0.102 Uiso 1 1 calc R . .
H49C H 0.7241 -0.0069 1.0486 0.102 Uiso 1 1 calc R . .
C50 C 0.7948(15) 0.0848(7) 0.9369(5) 0.067(4) Uani 1 1 d DU . .
H50 H 0.7217 0.0509 0.9352 0.081 Uiso 1 1 calc R . .
O7 O -0.011(3) -0.0166(15) 0.6281(7) 0.255(10) Uani 1 1 d DU . .
N9 N -0.0005(12) -0.0186(7) 0.7414(5) 0.088(4) Uani 1 1 d DU . .
C51 C 0.1408(15) 0.0188(9) 0.7294(10) 0.118(7) Uani 1 1 d DU . .
H51A H 0.2162 -0.0118 0.7558 0.177 Uiso 1 1 calc R . .
H51B H 0.1210 0.0645 0.7452 0.177 Uiso 1 1 calc R . .
H51C H 0.1821 0.0292 0.6791 0.177 Uiso 1 1 calc R . .
C52 C -0.0697(18) -0.0448(9) 0.8123(6) 0.090(5) Uani 1 1 d DU . .
H52A H -0.0916 -0.0040 0.8358 0.135 Uiso 1 1 calc R . .
H52B H 0.0012 -0.0803 0.8369 0.135 Uiso 1 1 calc R . .
H52C H -0.1665 -0.0680 0.8133 0.135 Uiso 1 1 calc R . .
C53 C -0.066(2) -0.0308(11) 0.6896(7) 0.127(6) Uani 1 1 d DU . .
H53 H -0.1644 -0.0524 0.7018 0.153 Uiso 1 1 calc R . .
O8 O 0.1659(9) 0.4221(5) 0.4618(4) 0.055(2) Uani 1 1 d DU . .
N10 N 0.3754(9) 0.4322(5) 0.3793(4) 0.049(3) Uani 1 1 d DU . .
C54 C 0.4692(14) 0.4671(7) 0.4147(7) 0.071(4) Uani 1 1 d DU . .
H54A H 0.5099 0.5118 0.3827 0.107 Uiso 1 1 calc R . .
H54B H 0.5555 0.4341 0.4289 0.107 Uiso 1 1 calc R . .
H54C H 0.4059 0.4793 0.4565 0.107 Uiso 1 1 calc R . .
C55 C 0.4546(17) 0.4207(9) 0.3139(6) 0.089(5) Uani 1 1 d DU . .
H55A H 0.5600 0.4018 0.3193 0.133 Uiso 1 1 calc R . .
H55B H 0.4588 0.4669 0.2787 0.133 Uiso 1 1 calc R . .
H55C H 0.3996 0.3855 0.2984 0.133 Uiso 1 1 calc R . .
C56 C 0.2333(11) 0.4120(6) 0.4065(5) 0.041(3) Uani 1 1 d DU . .
H56 H 0.1807 0.3878 0.3806 0.050 Uiso 1 1 calc R . .
O9 O 0.7949(11) 0.4702(5) 0.1295(5) 0.074(3) Uani 1 1 d DU . .
N11 N 0.5768(10) 0.4127(5) 0.1352(6) 0.062(3) Uani 1 1 d DU . .
C57 C 0.5047(16) 0.3440(6) 0.1463(8) 0.081(5) Uani 1 1 d DU . .
H57A H 0.4829 0.3370 0.1013 0.122 Uiso 1 1 calc R . .
H57B H 0.4076 0.3439 0.1791 0.122 Uiso 1 1 calc R . .
H57C H 0.5744 0.3045 0.1661 0.122 Uiso 1 1 calc R . .
C58 C 0.4844(15) 0.4764(7) 0.1143(9) 0.086(5) Uani 1 1 d DU . .
H58A H 0.3884 0.4753 0.1479 0.129 Uiso 1 1 calc R . .
H58B H 0.4595 0.4785 0.0673 0.129 Uiso 1 1 calc R . .
H58C H 0.5414 0.5194 0.1132 0.129 Uiso 1 1 calc R . .
C59 C 0.7246(12) 0.4143(6) 0.1417(7) 0.064(4) Uani 1 1 d DU . .
H59 H 0.7786 0.3694 0.1567 0.077 Uiso 1 1 calc R . .
O10 O -0.367(2) 0.1098(8) 0.5599(9) 0.195(7) Uani 1 1 d DU . .
N12 N -0.3175(17) 0.0045(6) 0.5395(9) 0.145(6) Uani 1 1 d DU . .
C60 C -0.457(2) -0.0170(14) 0.5870(13) 0.200(10) Uani 1 1 d DU . .
H60A H -0.5114 -0.0502 0.5688 0.301 Uiso 1 1 calc R . .
H60B H -0.5234 0.0262 0.5914 0.301 Uiso 1 1 calc R . .
H60C H -0.4309 -0.0416 0.6333 0.301 Uiso 1 1 calc R . .
C61 C -0.232(3) -0.0525(9) 0.5144(14) 0.183(10) Uani 1 1 d DU . .
H61A H -0.2449 -0.0977 0.5507 0.274 Uiso 1 1 calc R . .
H61B H -0.1222 -0.0410 0.5030 0.274 Uiso 1 1 calc R . .
H61C H -0.2691 -0.0586 0.4721 0.274 Uiso 1 1 calc R . .
C62 C -0.278(2) 0.0738(7) 0.5248(11) 0.139(7) Uani 1 1 d DU . .
H62 H -0.1925 0.0930 0.4912 0.166 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0349(8) 0.0485(10) 0.0269(8) -0.0121(7) -0.0050(7) 0.0025(7)
O1 0.068(6) 0.087(6) 0.037(4) -0.025(4) 0.004(4) -0.017(5)
O2 0.065(5) 0.066(6) 0.046(5) -0.018(4) -0.012(4) -0.006(5)
O3 0.066(5) 0.106(6) 0.035(4) -0.047(4) -0.011(4) 0.001(5)
O4 0.057(5) 0.116(8) 0.059(6) -0.033(5) 0.000(5) -0.001(6)
N1 0.023(4) 0.059(6) 0.027(4) -0.007(4) 0.002(4) -0.005(4)
N2 0.055(6) 0.034(5) 0.028(4) -0.003(4) -0.002(4) -0.010(4)
N3 0.035(5) 0.032(5) 0.029(4) -0.015(4) -0.011(4) 0.005(4)
N4 0.031(5) 0.047(5) 0.025(4) -0.004(4) 0.000(4) 0.009(4)
N5 0.029(4) 0.055(5) 0.015(4) -0.011(4) -0.012(4) 0.011(4)
N6 0.039(5) 0.065(6) 0.018(4) -0.012(4) -0.006(4) -0.007(4)
C1 0.035(6) 0.059(7) 0.046(6) -0.026(5) -0.022(5) 0.001(5)
C2 0.039(6) 0.052(6) 0.036(5) -0.015(5) -0.007(5) 0.002(5)
C3 0.041(6) 0.052(7) 0.046(6) -0.020(5) 0.009(6) -0.002(6)
C4 0.045(6) 0.050(7) 0.045(6) -0.011(5) -0.001(6) 0.002(6)
C5 0.045(6) 0.060(7) 0.036(5) -0.021(5) 0.001(5) 0.007(6)
C6 0.033(6) 0.058(7) 0.059(7) -0.020(6) 0.010(6) 0.017(6)
C7 0.034(6) 0.071(7) 0.043(6) -0.015(6) -0.002(6) -0.006(6)
C8 0.031(5) 0.049(6) 0.027(5) -0.013(5) -0.007(5) -0.010(5)
C9 0.038(6) 0.040(6) 0.054(6) -0.015(5) -0.023(5) -0.003(5)
C10 0.050(6) 0.051(7) 0.047(6) -0.019(5) -0.031(5) 0.006(5)
C11 0.050(7) 0.058(7) 0.034(6) 0.000(5) 0.005(6) 0.001(6)
C12 0.019(5) 0.060(6) 0.019(5) 0.005(5) 0.008(5) 0.003(5)
C13 0.034(5) 0.031(6) 0.036(5) -0.003(4) -0.003(5) 0.003(5)
C14 0.047(6) 0.049(7) 0.035(6) -0.008(5) -0.004(5) -0.004(5)
C15 0.041(6) 0.053(6) 0.032(5) -0.014(5) -0.013(5) 0.004(5)
C16 0.041(6) 0.045(6) 0.048(6) -0.024(5) -0.013(5) 0.001(5)
C17 0.035(5) 0.042(6) 0.036(5) -0.016(5) -0.014(5) 0.003(5)
C18 0.045(6) 0.034(6) 0.045(6) -0.017(5) -0.009(5) -0.010(5)
C19 0.046(6) 0.052(7) 0.042(6) -0.016(5) -0.014(6) 0.001(5)
C20 0.025(5) 0.048(6) 0.043(6) -0.014(5) -0.011(5) 0.003(5)
C21 0.034(6) 0.053(7) 0.017(5) 0.011(5) -0.013(5) -0.009(5)
C22 0.037(6) 0.047(6) 0.020(5) -0.002(5) 0.005(5) -0.012(5)
C23 0.056(7) 0.085(8) 0.033(6) -0.031(6) 0.000(6) 0.003(7)
C24 0.039(6) 0.071(7) 0.036(5) -0.029(5) 0.011(5) -0.021(6)
C25 0.040(6) 0.079(8) 0.037(6) -0.014(6) -0.002(6) -0.015(6)
C26 0.041(6) 0.067(7) 0.030(5) -0.016(5) -0.003(5) -0.009(6)
C27 0.057(6) 0.056(7) 0.036(5) -0.022(5) -0.010(5) -0.001(6)
C28 0.040(6) 0.066(7) 0.048(6) -0.033(5) 0.007(5) -0.026(6)
C29 0.034(6) 0.067(7) 0.044(6) -0.032(5) 0.008(5) -0.009(6)
C30 0.038(6) 0.063(7) 0.023(5) -0.010(5) -0.002(5) 0.014(5)
C31 0.034(5) 0.039(6) 0.031(5) -0.009(4) -0.014(5) -0.014(5)
C32 0.031(6) 0.058(7) 0.030(6) -0.004(5) 0.011(5) -0.010(5)
C33 0.041(6) 0.058(7) 0.005(4) -0.010(4) 0.006(5) 0.004(5)
C34 0.032(5) 0.053(6) 0.016(5) -0.004(4) -0.010(4) 0.007(5)
C35 0.045(6) 0.033(6) 0.018(5) -0.009(4) -0.003(5) 0.005(5)
C36 0.030(5) 0.056(7) 0.034(5) -0.024(5) 0.002(5) 0.012(5)
C37 0.040(6) 0.062(7) 0.041(6) -0.029(5) -0.011(5) 0.013(5)
C38 0.030(5) 0.054(7) 0.032(5) -0.014(5) -0.017(5) 0.006(5)
C39 0.040(5) 0.040(6) 0.020(5) -0.011(4) -0.009(5) 0.010(5)
C40 0.033(5) 0.053(6) 0.031(5) -0.020(5) -0.007(5) 0.011(5)
C41 0.038(6) 0.060(7) 0.047(6) -0.021(5) -0.007(5) 0.008(5)
C42 0.032(6) 0.064(8) 0.050(7) -0.010(6) -0.007(6) -0.009(6)
C43 0.036(6) 0.058(7) 0.039(6) -0.009(5) -0.001(6) 0.001(5)
C44 0.032(6) 0.051(7) 0.028(5) 0.006(5) 0.000(5) 0.005(5)
Cl1 0.0389(16) 0.079(2) 0.0351(15) -0.0216(14) -0.0016(14) -0.0057(15)
Cl2 0.0554(18) 0.0511(19) 0.0377(16) -0.0116(13) -0.0112(14) 0.0033(15)
O5 0.119(9) 0.155(11) 0.056(7) -0.001(7) -0.006(7) -0.034(8)
N7 0.059(7) 0.091(8) 0.044(6) -0.009(6) 0.000(5) -0.014(6)
C45 0.059(9) 0.124(11) 0.073(9) -0.044(9) 0.002(8) -0.021(8)
C46 0.079(10) 0.075(10) 0.096(11) -0.008(9) -0.002(9) -0.012(8)
C47 0.072(9) 0.125(12) 0.055(8) -0.026(8) -0.006(8) -0.016(9)
O6 0.088(7) 0.116(9) 0.055(6) -0.013(6) 0.000(6) -0.008(7)
N8 0.068(7) 0.059(7) 0.054(6) -0.003(5) -0.014(5) -0.021(6)
C48 0.052(8) 0.065(9) 0.066(9) 0.003(7) 0.006(7) -0.030(7)
C49 0.083(10) 0.061(9) 0.064(8) -0.014(7) -0.020(8) -0.011(8)
C50 0.087(9) 0.079(9) 0.029(6) -0.012(6) 0.011(7) -0.012(8)
O7 0.32(2) 0.292(18) 0.166(12) -0.075(14) -0.045(14) 0.012(16)
N9 0.099(8) 0.088(8) 0.079(7) -0.010(7) -0.026(7) -0.005(7)
C51 0.095(10) 0.084(12) 0.163(15) -0.001(11) -0.022(10) -0.011(9)
C52 0.094(10) 0.112(11) 0.067(8) -0.043(8) 0.001(8) 0.021(9)
C53 0.150(12) 0.140(12) 0.094(9) -0.015(10) -0.036(10) -0.009(11)
O8 0.042(5) 0.084(6) 0.035(4) -0.012(4) 0.000(4) -0.004(4)
N10 0.044(5) 0.051(6) 0.048(6) -0.012(5) 0.002(5) -0.001(5)
C54 0.059(8) 0.061(9) 0.097(10) -0.014(8) -0.028(8) -0.003(7)
C55 0.078(10) 0.111(13) 0.070(9) -0.018(9) 0.005(8) 0.000(10)
C56 0.047(6) 0.032(6) 0.044(6) 0.000(5) -0.016(6) 0.001(5)
O9 0.093(7) 0.071(6) 0.068(6) -0.034(5) -0.013(5) -0.008(5)
N11 0.061(6) 0.063(7) 0.065(7) -0.015(6) -0.015(6) -0.003(5)
C57 0.085(10) 0.079(10) 0.065(10) 0.000(8) 0.006(9) -0.001(8)
C58 0.070(9) 0.082(10) 0.106(12) -0.015(9) -0.023(9) -0.005(8)
C59 0.075(8) 0.071(8) 0.056(7) -0.029(7) -0.024(7) 0.012(7)
O10 0.229(15) 0.231(12) 0.156(11) -0.121(10) -0.033(11) 0.037(12)
N12 0.146(11) 0.140(10) 0.167(12) -0.059(9) -0.030(10) -0.025(9)
C60 0.198(16) 0.240(19) 0.181(18) -0.069(15) -0.034(13) -0.040(14)
C61 0.214(18) 0.131(13) 0.213(19) -0.057(13) -0.027(14) -0.016(14)
C62 0.139(12) 0.147(11) 0.157(13) -0.068(11) -0.057(11) 0.006(10)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.885(9) . ?
Co1 N5 1.915(8) . ?
Co1 N3 1.991(8) . ?
Co1 N1 2.014(9) . ?
Co1 N6 2.183(9) . ?
Co1 N4 2.184(9) . ?
O1 C1 1.314(14) . ?
O2 C1 1.229(14) . ?
O3 C23 1.290(16) . ?
O4 C23 1.246(15) . ?
N1 C12 1.312(13) . ?
N1 C8 1.362(14) . ?
N2 C13 1.354(13) . ?
N2 C17 1.393(14) . ?
N3 C18 1.346(14) . ?
N3 C22 1.372(13) . ?
N4 C40 1.344(14) . ?
N4 C44 1.355(13) . ?
N5 C39 1.344(14) . ?
N5 C35 1.388(13) . ?
N6 C30 1.335(15) . ?
N6 C34 1.346(13) . ?
C1 C2 1.442(16) . ?
C2 C7 1.391(17) . ?
C2 C3 1.400(15) . ?
C3 C4 1.398(17) . ?
C4 C5 1.407(17) . ?
C5 C6 1.420(16) . ?
C5 C15 1.502(16) . ?
C6 C7 1.401(16) . ?
C8 C9 1.394(15) . ?
C9 C10 1.379(16) . ?
C10 C11 1.418(17) . ?
C11 C12 1.361(15) . ?
C12 C13 1.538(16) . ?
C13 C14 1.339(15) . ?
C14 C15 1.348(16) . ?
C15 C16 1.413(15) . ?
C16 C17 1.348(15) . ?
C17 C18 1.455(15) . ?
C18 C19 1.399(16) . ?
C19 C20 1.378(15) . ?
C20 C21 1.386(16) . ?
C21 C22 1.364(15) . ?
C23 C24 1.479(17) . ?
C24 C25 1.370(16) . ?
C24 C29 1.447(17) . ?
C25 C26 1.386(17) . ?
C26 C27 1.432(17) . ?
C27 C28 1.390(16) . ?
C27 C37 1.476(16) . ?
C28 C29 1.391(16) . ?
C30 C31 1.376(15) . ?
C31 C32 1.369(15) . ?
C32 C33 1.390(16) . ?
C33 C34 1.345(15) . ?
C34 C35 1.516(16) . ?
C35 C36 1.360(14) . ?
C36 C37 1.369(17) . ?
C37 C38 1.399(15) . ?
C38 C39 1.338(15) . ?
C39 C40 1.480(15) . ?
C40 C41 1.386(17) . ?
C41 C42 1.405(16) . ?
C42 C43 1.343(17) . ?
C43 C44 1.393(17) . ?
O5 C47 1.210(12) . ?
N7 C47 1.323(11) . ?
N7 C46 1.421(12) . ?
N7 C45 1.442(12) . ?
O6 C50 1.214(11) . ?
N8 C50 1.328(11) . ?
N8 C49 1.416(11) . ?
N8 C48 1.439(12) . ?
O7 C53 1.207(13) . ?
N9 C53 1.327(13) . ?
N9 C52 1.421(12) . ?
N9 C51 1.430(13) . ?
O8 C56 1.203(10) . ?
N10 C56 1.319(10) . ?
N10 C55 1.418(11) . ?
N10 C54 1.445(12) . ?
O9 C59 1.218(11) . ?
N11 C59 1.327(11) . ?
N11 C58 1.418(11) . ?
N11 C57 1.441(12) . ?
O10 C62 1.227(14) . ?
N12 C62 1.332(13) . ?
N12 C61 1.404(14) . ?
N12 C60 1.433(14) . ?

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
N2 Co1 N5 179.5(4) . . ?
N2 Co1 N3 81.4(4) . . ?
N5 Co1 N3 99.1(3) . . ?
N2 Co1 N1 81.0(4) . . ?
N5 Co1 N1 98.5(4) . . ?
N3 Co1 N1 162.4(4) . . ?
N2 Co1 N6 101.4(4) . . ?
N5 Co1 N6 78.6(4) . . ?
N3 Co1 N6 92.4(3) . . ?
N1 Co1 N6 91.0(3) . . ?
N2 Co1 N4 102.8(4) . . ?
N5 Co1 N4 77.2(3) . . ?
N3 Co1 N4 92.5(3) . . ?
N1 Co1 N4 91.4(3) . . ?
N6 Co1 N4 155.8(3) . . ?
C12 N1 C8 121.9(9) . . ?
C12 N1 Co1 113.8(7) . . ?
C8 N1 Co1 124.2(7) . . ?
C13 N2 C17 119.7(9) . . ?
C13 N2 Co1 121.2(7) . . ?
C17 N2 Co1 119.2(7) . . ?
C18 N3 C22 121.4(9) . . ?
C18 N3 Co1 113.2(7) . . ?
C22 N3 Co1 125.4(7) . . ?
C40 N4 C44 119.5(10) . . ?
C40 N4 Co1 112.7(7) . . ?
C44 N4 Co1 127.7(8) . . ?
C39 N5 C35 117.2(8) . . ?
C39 N5 Co1 122.3(7) . . ?
C35 N5 Co1 120.5(7) . . ?
C30 N6 C34 116.0(9) . . ?
C30 N6 Co1 129.9(7) . . ?
C34 N6 Co1 114.0(7) . . ?
O2 C1 O1 123.4(11) . . ?
O2 C1 C2 122.4(11) . . ?
O1 C1 C2 114.2(11) . . ?
C7 C2 C3 117.3(11) . . ?
C7 C2 C1 122.3(11) . . ?
C3 C2 C1 120.5(11) . . ?
C4 C3 C2 122.8(12) . . ?
C3 C4 C5 118.8(11) . . ?
C4 C5 C6 119.4(11) . . ?
C4 C5 C15 122.0(10) . . ?
C6 C5 C15 118.5(11) . . ?
C7 C6 C5 119.2(12) . . ?
C2 C7 C6 122.2(11) . . ?
N1 C8 C9 116.2(10) . . ?
C10 C9 C8 123.3(11) . . ?
C9 C10 C11 117.1(11) . . ?
C12 C11 C10 117.5(11) . . ?
N1 C12 C11 123.9(11) . . ?
N1 C12 C13 115.8(9) . . ?
C11 C12 C13 120.3(10) . . ?
C14 C13 N2 121.8(10) . . ?
C14 C13 C12 130.0(10) . . ?
N2 C13 C12 108.1(9) . . ?
C13 C14 C15 119.7(10) . . ?
C14 C15 C16 119.9(10) . . ?
C14 C15 C5 122.3(10) . . ?
C16 C15 C5 117.4(10) . . ?
C17 C16 C15 119.6(10) . . ?
C16 C17 N2 119.0(10) . . ?
C16 C17 C18 131.3(10) . . ?
N2 C17 C18 109.4(9) . . ?
N3 C18 C19 120.3(10) . . ?
N3 C18 C17 116.8(9) . . ?
C19 C18 C17 122.9(10) . . ?
C20 C19 C18 119.4(11) . . ?
C19 C20 C21 118.5(10) . . ?
C22 C21 C20 121.9(9) . . ?
C21 C22 N3 118.5(10) . . ?
O4 C23 O3 121.7(11) . . ?
O4 C23 C24 124.3(13) . . ?
O3 C23 C24 114.0(11) . . ?
C25 C24 C29 118.8(11) . . ?
C25 C24 C23 121.3(11) . . ?
C29 C24 C23 119.5(10) . . ?
C24 C25 C26 121.1(12) . . ?
C25 C26 C27 121.5(11) . . ?
C28 C27 C26 116.8(11) . . ?
C28 C27 C37 122.6(11) . . ?
C26 C27 C37 120.2(10) . . ?
C27 C28 C29 122.5(11) . . ?
C28 C29 C24 118.9(10) . . ?
N6 C30 C31 124.2(10) . . ?
C32 C31 C30 117.2(11) . . ?
C31 C32 C33 120.5(10) . . ?
C34 C33 C32 117.1(9) . . ?
C33 C34 N6 125.0(11) . . ?
C33 C34 C35 122.4(9) . . ?
N6 C34 C35 112.6(9) . . ?
C36 C35 N5 119.8(10) . . ?
C36 C35 C34 125.9(10) . . ?
N5 C35 C34 114.2(8) . . ?
C35 C36 C37 123.0(10) . . ?
C36 C37 C38 115.2(10) . . ?
C36 C37 C27 122.5(10) . . ?
C38 C37 C27 122.2(11) . . ?
C39 C38 C37 121.3(11) . . ?
C38 C39 N5 123.0(10) . . ?
C38 C39 C40 123.2(11) . . ?
N5 C39 C40 113.7(9) . . ?
N4 C40 C41 122.6(10) . . ?
N4 C40 C39 113.9(10) . . ?
C41 C40 C39 123.4(10) . . ?
C40 C41 C42 116.9(11) . . ?
C43 C42 C41 120.6(12) . . ?
C42 C43 C44 120.2(11) . . ?
N4 C44 C43 120.0(11) . . ?
C47 N7 C46 125.7(11) . . ?
C47 N7 C45 118.4(10) . . ?
C46 N7 C45 115.8(10) . . ?
O5 C47 N7 128.4(14) . . ?
C50 N8 C49 123.8(10) . . ?
C50 N8 C48 120.0(9) . . ?
C49 N8 C48 115.9(9) . . ?
O6 C50 N8 126.2(12) . . ?
C53 N9 C52 119.5(12) . . ?
C53 N9 C51 122.9(12) . . ?
C52 N9 C51 117.6(12) . . ?
O7 C53 N9 125.0(18) . . ?
C56 N10 C55 124.4(10) . . ?
C56 N10 C54 123.0(9) . . ?
C55 N10 C54 112.6(10) . . ?
O8 C56 N10 124.4(10) . . ?
C59 N11 C58 123.0(10) . . ?
C59 N11 C57 120.2(9) . . ?
C58 N11 C57 116.7(10) . . ?
O9 C59 N11 123.6(11) . . ?
C62 N12 C61 126.3(14) . . ?
C62 N12 C60 119.0(14) . . ?
C61 N12 C60 114.6(14) . . ?
O10 C62 N12 111.9(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl1 0.84 2.16 2.976(9) 165.5 .
O3 H3 Cl2 0.84 2.15 2.940(9) 156.7 .

_diffrn_measured_fraction_theta_max 0.769
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.769
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.166

_iucr_refine_instruction_details 
;
TITL 2011sot0106 in P-1
CELL 0.71073 8.7683 18.9030 19.7650 76.568 80.430 85.719
ZERR 2.00 0.0015 0.003 0.004 0.010 0.010 0.011
LATT 1
SFAC C H N O CL CO
UNIT 124 144 24 20 4 2
MERG 2
SHEL 7 0.84
HTAB
HTAB O1 CL1
HTAB O3 CL2
SIMU 0.03 $C $O $N
DELU 0.03 $C $O $N
ISOR 0.03 C60 C61 C62 N12 O10 O7 C53 N9 C51 C52
FMAP 2
BUMP
DAMP 500
PLAN 25
ACTA 55.00
TEMP -153
SIZE 0.2 0.2 0.2
L.S. 100
WGHT 0.120100 5.138597
FVAR 0.30583
MOLE 1
CO1 6 0.325971 0.281669 0.691853 11.00000 0.03490 0.04846 =
0.02687 -0.01213 -0.00501 0.00252
O1 4 0.001529 0.280772 1.253241 11.00000 0.06762 0.08665 =
0.03703 -0.02490 0.00377 -0.01700
AFIX 83
H1 2 -0.016153 0.288560 1.294022 11.00000 -1.50000
AFIX 0
O2 4 0.107394 0.389756 1.228339 11.00000 0.06522 0.06630 =
0.04579 -0.01814 -0.01229 -0.00561
O3 4 0.419908 0.142700 0.171953 11.00000 0.06585 0.10577 =
0.03549 -0.04711 -0.01119 0.00088
AFIX 83
H3 2 0.445238 0.129529 0.133724 11.00000 -1.50000
AFIX 0
O4 4 0.674753 0.143205 0.163779 11.00000 0.05728 0.11647 =
0.05947 -0.03280 -0.00013 -0.00150
N1 3 0.412469 0.184656 0.739617 11.00000 0.02324 0.05875 =
0.02656 -0.00681 0.00191 -0.00464
N2 3 0.290894 0.293730 0.785277 11.00000 0.05503 0.03361 =
0.02752 -0.00322 -0.00192 -0.00977
N3 3 0.229190 0.381626 0.674852 11.00000 0.03485 0.03180 =
0.02915 -0.01530 -0.01088 0.00486
N4 3 0.113655 0.232701 0.683819 11.00000 0.03057 0.04731 =
0.02468 -0.00365 0.00026 0.00947
N5 3 0.362431 0.268559 0.597194 11.00000 0.02925 0.05493 =
0.01490 -0.01132 -0.01150 0.01132
N6 3 0.558672 0.322488 0.655231 11.00000 0.03899 0.06525 =
0.01763 -0.01185 -0.00550 -0.00680
C1 1 0.070872 0.336590 1.209610 11.00000 0.03546 0.05871 =
0.04570 -0.02616 -0.02227 0.00093
C2 1 0.106760 0.329099 1.137643 11.00000 0.03918 0.05151 =
0.03632 -0.01535 -0.00676 0.00220
C3 1 0.127932 0.390744 1.082309 11.00000 0.04090 0.05163 =
0.04571 -0.01990 0.00896 -0.00168
AFIX 43
H3A 2 0.111791 0.437462 1.092990 11.00000 -1.20000
AFIX 0
C4 1 0.171824 0.386460 1.011998 11.00000 0.04480 0.05039 =
0.04495 -0.01077 -0.00104 0.00161
AFIX 43
H4 2 0.192169 0.429281 0.976131 11.00000 -1.20000
AFIX 0
C5 1 0.185320 0.317643 0.995313 11.00000 0.04528 0.05951 =
0.03645 -0.02121 0.00109 0.00703
C6 1 0.164123 0.254180 1.050367 11.00000 0.03255 0.05782 =
0.05892 -0.01970 0.00961 0.01687
AFIX 43
H6 2 0.179132 0.207246 1.040131 11.00000 -1.20000
AFIX 0
C7 1 0.120815 0.261595 1.119962 11.00000 0.03380 0.07108 =
0.04258 -0.01452 -0.00193 -0.00612
AFIX 43
H7 2 0.100384 0.219123 1.156259 11.00000 -1.20000
AFIX 0
C8 1 0.469435 0.130944 0.705859 11.00000 0.03149 0.04859 =
0.02696 -0.01324 -0.00673 -0.00997
AFIX 43
H8 2 0.471417 0.136463 0.656708 11.00000 -1.20000
AFIX 0
C9 1 0.524690 0.067383 0.747564 11.00000 0.03794 0.04031 =
0.05412 -0.01462 -0.02308 -0.00261
AFIX 43
H9 2 0.564535 0.028658 0.725734 11.00000 -1.20000
AFIX 0
C10 1 0.524435 0.057880 0.818889 11.00000 0.04974 0.05094 =
0.04656 -0.01944 -0.03072 0.00628
AFIX 43
H10 2 0.565963 0.014535 0.845692 11.00000 -1.20000
AFIX 0
C11 1 0.459521 0.115586 0.850507 11.00000 0.04974 0.05842 =
0.03354 0.00030 0.00465 0.00141
AFIX 43
H11 2 0.454439 0.112150 0.899546 11.00000 -1.20000
AFIX 0
C12 1 0.404750 0.176110 0.807906 11.00000 0.01909 0.05987 =
0.01898 0.00462 0.00844 0.00311
C13 1 0.329657 0.240137 0.838876 11.00000 0.03375 0.03103 =
0.03571 -0.00321 -0.00276 0.00254
C14 1 0.295983 0.246013 0.905999 11.00000 0.04656 0.04895 =
0.03506 -0.00763 -0.00443 -0.00362
AFIX 43
H14 2 0.317450 0.206210 0.942877 11.00000 -1.20000
AFIX 0
C15 1 0.231520 0.308620 0.921023 11.00000 0.04126 0.05253 =
0.03196 -0.01432 -0.01254 0.00388
C16 1 0.189332 0.365740 0.866504 11.00000 0.04141 0.04477 =
0.04803 -0.02364 -0.01300 0.00122
AFIX 43
H16 2 0.137420 0.408648 0.877216 11.00000 -1.20000
AFIX 0
C17 1 0.223229 0.358952 0.799185 11.00000 0.03451 0.04205 =
0.03604 -0.01564 -0.01395 0.00256
C18 1 0.190020 0.407038 0.733881 11.00000 0.04521 0.03368 =
0.04548 -0.01733 -0.00936 -0.01031
C19 1 0.124316 0.477268 0.730564 11.00000 0.04575 0.05161 =
0.04246 -0.01640 -0.01351 0.00084
AFIX 43
H19 2 0.095698 0.495063 0.772254 11.00000 -1.20000
AFIX 0
C20 1 0.101485 0.520402 0.666269 11.00000 0.02504 0.04806 =
0.04344 -0.01371 -0.01110 0.00329
AFIX 43
H20 2 0.059697 0.568735 0.662656 11.00000 -1.20000
AFIX 0
C21 1 0.140893 0.491645 0.606991 11.00000 0.03403 0.05269 =
0.01703 0.01075 -0.01343 -0.00901
AFIX 43
H21 2 0.122507 0.520459 0.562661 11.00000 -1.20000
AFIX 0
C22 1 0.205316 0.423172 0.610417 11.00000 0.03728 0.04658 =
0.02039 -0.00186 0.00524 -0.01208
AFIX 43
H22 2 0.233028 0.404676 0.569090 11.00000 -1.20000
AFIX 0
C23 1 0.542812 0.152570 0.195993 11.00000 0.05614 0.08489 =
0.03299 -0.03110 0.00045 0.00297
C24 1 0.511538 0.175229 0.263892 11.00000 0.03922 0.07103 =
0.03569 -0.02853 0.01065 -0.02066
C25 1 0.364591 0.193610 0.292084 11.00000 0.04022 0.07890 =
0.03684 -0.01403 -0.00174 -0.01512
AFIX 43
H25 2 0.280629 0.190647 0.268178 11.00000 -1.20000
AFIX 0
C26 1 0.336356 0.216457 0.354896 11.00000 0.04054 0.06689 =
0.02967 -0.01562 -0.00322 -0.00862
AFIX 43
H26 2 0.232763 0.226837 0.374238 11.00000 -1.20000
AFIX 0
C27 1 0.459703 0.224780 0.391317 11.00000 0.05660 0.05582 =
0.03637 -0.02183 -0.01031 -0.00068
C28 1 0.608666 0.207323 0.361449 11.00000 0.04027 0.06559 =
0.04767 -0.03330 0.00669 -0.02593
AFIX 43
H28 2 0.692401 0.210008 0.385585 11.00000 -1.20000
AFIX 0
C29 1 0.639724 0.186070 0.297547 11.00000 0.03386 0.06743 =
0.04448 -0.03247 0.00773 -0.00871
AFIX 43
H29 2 0.743413 0.178792 0.276350 11.00000 -1.20000
AFIX 0
C30 1 0.650256 0.351694 0.688232 11.00000 0.03814 0.06327 =
0.02317 -0.00980 -0.00187 0.01363
AFIX 43
H30 2 0.615511 0.353004 0.736101 11.00000 -1.20000
AFIX 0
C31 1 0.791717 0.380017 0.657369 11.00000 0.03444 0.03892 =
0.03077 -0.00885 -0.01368 -0.01401
AFIX 43
H31 2 0.852442 0.401028 0.682625 11.00000 -1.20000
AFIX 0
C32 1 0.841243 0.376631 0.588705 11.00000 0.03109 0.05793 =
0.03012 -0.00420 0.01052 -0.01048
AFIX 43
H32 2 0.939125 0.394806 0.565764 11.00000 -1.20000
AFIX 0
C33 1 0.749432 0.346807 0.552289 11.00000 0.04117 0.05848 =
0.00504 -0.01017 0.00551 0.00409
AFIX 43
H33 2 0.781829 0.344587 0.504487 11.00000 -1.20000
AFIX 0
C34 1 0.612764 0.321231 0.587647 11.00000 0.03201 0.05312 =
0.01593 -0.00364 -0.00964 0.00700
C35 1 0.502045 0.287266 0.554154 11.00000 0.04469 0.03283 =
0.01770 -0.00881 -0.00344 0.00508
C36 1 0.532475 0.270713 0.489717 11.00000 0.02981 0.05586 =
0.03440 -0.02431 0.00224 0.01220
AFIX 43
H36 2 0.632870 0.279026 0.463257 11.00000 -1.20000
AFIX 0
C37 1 0.425141 0.242634 0.461238 11.00000 0.04012 0.06204 =
0.04142 -0.02916 -0.01107 0.01288
C38 1 0.281742 0.229621 0.504200 11.00000 0.03002 0.05374 =
0.03200 -0.01423 -0.01745 0.00598
AFIX 43
H38 2 0.200213 0.212947 0.486420 11.00000 -1.20000
AFIX 0
C39 1 0.257103 0.240191 0.569854 11.00000 0.04033 0.04038 =
0.02020 -0.01078 -0.00929 0.00976
C40 1 0.112440 0.220973 0.619381 11.00000 0.03325 0.05309 =
0.03131 -0.02014 -0.00744 0.01111
C41 1 -0.012216 0.191850 0.601904 11.00000 0.03832 0.05995 =
0.04733 -0.02134 -0.00730 0.00834
AFIX 43
H41 2 -0.011431 0.184152 0.556028 11.00000 -1.20000
AFIX 0
C42 1 -0.139790 0.174250 0.655235 11.00000 0.03246 0.06419 =
0.05046 -0.00955 -0.00749 -0.00914
AFIX 43
H42 2 -0.228654 0.155099 0.645315 11.00000 -1.20000
AFIX 0
C43 1 -0.137240 0.184257 0.720111 11.00000 0.03649 0.05819 =
0.03940 -0.00865 -0.00081 0.00120
AFIX 43
H43 2 -0.221352 0.169311 0.756554 11.00000 -1.20000
AFIX 0
C44 1 -0.011679 0.216476 0.734148 11.00000 0.03188 0.05146 =
0.02776 0.00645 -0.00039 0.00456
AFIX 43
H44 2 -0.013905 0.227075 0.778998 11.00000 -1.20000
AFIX 0
MOLE 2
CL1 5 -0.058171 0.278957 1.406321 11.00000 0.03887 0.07908 =
0.03509 -0.02163 -0.00160 -0.00569
MOLE 3
CL2 5 0.409566 0.095876 0.041025 11.00000 0.05535 0.05108 =
0.03775 -0.01158 -0.01119 0.00327
MOLE 4
O5 4 0.838609 0.357773 0.826195 11.00000 0.11918 0.15533 =
0.05577 -0.00060 -0.00616 -0.03385
N7 3 0.728319 0.313060 0.939696 11.00000 0.05920 0.09134 =
0.04415 -0.00941 0.00027 -0.01404
C45 1 0.776150 0.372308 0.964995 11.00000 0.05882 0.12356 =
0.07301 -0.04402 0.00159 -0.02090
AFIX 137
H45A 2 0.686136 0.393517 0.990943 11.00000 -1.50000
H45B 2 0.821757 0.409595 0.924969 11.00000 -1.50000
H45C 2 0.853056 0.354068 0.996263 11.00000 -1.50000
AFIX 0
C46 1 0.638749 0.260108 0.990635 11.00000 0.07911 0.07451 =
0.09587 -0.00830 -0.00153 -0.01222
AFIX 137
H46A 2 0.683495 0.248592 1.034348 11.00000 -1.50000
H46B 2 0.638683 0.215869 0.972812 11.00000 -1.50000
H46C 2 0.532287 0.279337 0.999880 11.00000 -1.50000
AFIX 0
C47 1 0.768506 0.312696 0.872215 11.00000 0.07198 0.12481 =
0.05537 -0.02558 -0.00567 -0.01618
AFIX 43
H47 2 0.738417 0.271742 0.858077 11.00000 -1.20000
AFIX 0
MOLE 5
SAME O5 > C47
O6 4 0.826610 0.132528 0.884431 11.00000 0.08803 0.11558 =
0.05499 -0.01342 0.00040 -0.00806
N8 3 0.852577 0.075523 0.996516 11.00000 0.06793 0.05887 =
0.05411 -0.00301 -0.01385 -0.02149
C48 1 0.962253 0.125415 1.003339 11.00000 0.05197 0.06454 =
0.06561 0.00265 0.00631 -0.02993
AFIX 137
H48A 2 0.949476 0.129976 1.052370 11.00000 -1.50000
H48B 2 0.944420 0.173179 0.972842 11.00000 -1.50000
H48C 2 1.067568 0.107073 0.989453 11.00000 -1.50000
AFIX 0
C49 1 0.801076 0.022901 1.058316 11.00000 0.08287 0.06073 =
0.06402 -0.01432 -0.01968 -0.01129
AFIX 137
H49A 2 0.754245 0.047489 1.095687 11.00000 -1.50000
H49B 2 0.889211 -0.008264 1.073418 11.00000 -1.50000
H49C 2 0.724124 -0.006947 1.048619 11.00000 -1.50000
AFIX 0
C50 1 0.794844 0.084842 0.936912 11.00000 0.08711 0.07941 =
0.02943 -0.01225 0.01148 -0.01175
AFIX 43
H50 2 0.721670 0.050933 0.935188 11.00000 -1.20000
AFIX 0
MOLE 6
SAME O5 > C47
O7 4 -0.011005 -0.016601 0.628088 11.00000 0.31849 0.29175 =
0.16603 -0.07534 -0.04546 0.01250
N9 3 -0.000510 -0.018600 0.741411 11.00000 0.09853 0.08780 =
0.07859 -0.01003 -0.02641 -0.00504
C51 1 0.140823 0.018764 0.729436 11.00000 0.09461 0.08420 =
0.16279 -0.00066 -0.02192 -0.01103
AFIX 137
H51A 2 0.216178 -0.011817 0.755831 11.00000 -1.50000
H51B 2 0.120995 0.064530 0.745197 11.00000 -1.50000
H51C 2 0.182123 0.029179 0.679076 11.00000 -1.50000
AFIX 0
C52 1 -0.069711 -0.044783 0.812349 11.00000 0.09369 0.11238 =
0.06695 -0.04260 0.00127 0.02098
AFIX 137
H52A 2 -0.091614 -0.004021 0.835831 11.00000 -1.50000
H52B 2 0.001223 -0.080348 0.836885 11.00000 -1.50000
H52C 2 -0.166476 -0.068040 0.813261 11.00000 -1.50000
AFIX 0
C53 1 -0.066277 -0.030833 0.689580 11.00000 0.15015 0.13964 =
0.09381 -0.01539 -0.03648 -0.00907
AFIX 43
H53 2 -0.164364 -0.052446 0.701833 11.00000 -1.20000
AFIX 0
MOLE 7
SAME O5 > C47
O8 4 0.165877 0.422116 0.461801 11.00000 0.04247 0.08443 =
0.03537 -0.01233 -0.00033 -0.00443
N10 3 0.375405 0.432228 0.379297 11.00000 0.04431 0.05122 =
0.04839 -0.01155 0.00150 -0.00127
C54 1 0.469224 0.467146 0.414710 11.00000 0.05931 0.06108 =
0.09714 -0.01420 -0.02762 -0.00258
AFIX 137
H54A 2 0.509897 0.511763 0.382725 11.00000 -1.50000
H54B 2 0.555491 0.434057 0.428896 11.00000 -1.50000
H54C 2 0.405890 0.479289 0.456517 11.00000 -1.50000
AFIX 0
C55 1 0.454564 0.420708 0.313863 11.00000 0.07829 0.11089 =
0.07047 -0.01822 0.00469 0.00003
AFIX 137
H55A 2 0.560012 0.401755 0.319288 11.00000 -1.50000
H55B 2 0.458805 0.466889 0.278724 11.00000 -1.50000
H55C 2 0.399571 0.385520 0.298367 11.00000 -1.50000
AFIX 0
C56 1 0.233348 0.411981 0.406467 11.00000 0.04712 0.03189 =
0.04359 0.00032 -0.01625 0.00062
AFIX 43
H56 2 0.180734 0.387758 0.380603 11.00000 -1.20000
AFIX 0
MOLE 8
SAME O5 > C47
O9 4 0.794917 0.470164 0.129527 11.00000 0.09289 0.07110 =
0.06840 -0.03426 -0.01329 -0.00808
N11 3 0.576784 0.412666 0.135195 11.00000 0.06145 0.06337 =
0.06467 -0.01472 -0.01491 -0.00321
C57 1 0.504668 0.344025 0.146311 11.00000 0.08509 0.07923 =
0.06487 0.00033 0.00572 -0.00077
AFIX 137
H57A 2 0.482920 0.336977 0.101312 11.00000 -1.50000
H57B 2 0.407644 0.343924 0.179115 11.00000 -1.50000
H57C 2 0.574383 0.304483 0.166067 11.00000 -1.50000
AFIX 0
C58 1 0.484396 0.476368 0.114264 11.00000 0.06984 0.08193 =
0.10617 -0.01525 -0.02256 -0.00491
AFIX 137
H58A 2 0.388417 0.475250 0.147882 11.00000 -1.50000
H58B 2 0.459543 0.478481 0.067275 11.00000 -1.50000
H58C 2 0.541394 0.519385 0.113172 11.00000 -1.50000
AFIX 0
C59 1 0.724599 0.414270 0.141694 11.00000 0.07489 0.07065 =
0.05609 -0.02864 -0.02427 0.01226
AFIX 43
H59 2 0.778590 0.369350 0.156662 11.00000 -1.20000
AFIX 0
MOLE 9
SAME O5 > C47
O10 4 -0.366695 0.109767 0.559889 11.00000 0.22937 0.23145 =
0.15648 -0.12138 -0.03291 0.03654
N12 3 -0.317540 0.004486 0.539463 11.00000 0.14624 0.13955 =
0.16740 -0.05902 -0.02982 -0.02541
C60 1 -0.456825 -0.016983 0.586987 11.00000 0.19754 0.23978 =
0.18130 -0.06874 -0.03392 -0.03953
AFIX 137
H60A 2 -0.511366 -0.050238 0.568787 11.00000 -1.50000
H60B 2 -0.523431 0.026212 0.591406 11.00000 -1.50000
H60C 2 -0.430918 -0.041605 0.633266 11.00000 -1.50000
AFIX 0
C61 1 -0.231987 -0.052514 0.514408 11.00000 0.21359 0.13090 =
0.21299 -0.05707 -0.02732 -0.01583
AFIX 137
H61A 2 -0.244908 -0.097708 0.550722 11.00000 -1.50000
H61B 2 -0.122242 -0.041017 0.502952 11.00000 -1.50000
H61C 2 -0.269117 -0.058588 0.472065 11.00000 -1.50000
AFIX 0
C62 1 -0.278413 0.073768 0.524799 11.00000 0.13868 0.14695 =
0.15706 -0.06760 -0.05682 0.00591
AFIX 43
H62 2 -0.192507 0.092987 0.491218 11.00000 -1.20000
HKLF 4

REM 2011sot0106 in P-1
REM R1 = 0.1998 for 5495 Fo > 4sig(Fo) and 0.2688 for all 8528 data
REM 796 parameters refined using 875 restraints

END

WGHT 0.1198 99.7920
REM Highest difference peak 0.975, deepest hole -0.865, 1-sigma level 0.166
Q1 1 -0.5582 0.0744 0.5800 11.00000 0.05 0.98
Q2 1 -0.1758 0.0853 0.6547 11.00000 0.05 0.97
Q3 1 0.3170 0.3393 0.6703 11.00000 0.05 0.90
Q4 1 0.2861 0.3372 0.6813 11.00000 0.05 0.88
Q5 1 0.3423 0.2266 0.7183 11.00000 0.05 0.84
Q6 1 0.6264 0.1742 0.4106 11.00000 0.05 0.81
Q7 1 -0.1587 -0.0181 0.6551 11.00000 0.05 0.80
Q8 1 0.2234 0.5179 0.2289 11.00000 0.05 0.67
Q9 1 0.6702 0.1215 0.3271 11.00000 0.05 0.63
Q10 1 -0.0816 0.1280 0.4582 11.00000 0.05 0.61
Q11 1 0.8454 0.2983 1.0676 11.00000 0.05 0.60
Q12 1 -0.0817 0.0193 0.6978 11.00000 0.05 0.60
Q13 1 0.1753 0.3105 0.7792 11.00000 0.05 0.60
Q14 1 -0.2442 0.2390 0.7126 11.00000 0.05 0.59
Q15 1 0.1017 0.1365 1.0884 11.00000 0.05 0.59
Q16 1 0.2361 0.0884 0.7874 11.00000 0.05 0.59
Q17 1 0.3543 0.2780 0.6388 11.00000 0.05 0.59
Q18 1 0.3591 0.4891 -0.0038 11.00000 0.05 0.59
Q19 1 0.3288 0.2656 0.6500 11.00000 0.05 0.58
Q20 1 0.7912 0.2945 0.4852 11.00000 0.05 0.58
Q21 1 0.2615 0.3570 0.5815 11.00000 0.05 0.58
Q22 1 0.8388 0.2777 0.6158 11.00000 0.05 0.57
Q23 1 1.0454 0.0938 0.9690 11.00000 0.05 0.56
Q24 1 0.3725 0.3164 0.3601 11.00000 0.05 0.56
Q25 1 0.1654 0.3723 0.7120 11.00000 0.05 0.56
;