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# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_daahl


_audit_creation_date             2014-01-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H36 Al N3 O6, H2 O'
_chemical_formula_sum            'C33 H38 Al N3 O7'
_chemical_formula_weight         615.64
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
Al Al 0.0645 0.0514 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.656(6)
_cell_length_b                   8.050(5)
_cell_length_c                   21.087(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.959(8)
_cell_angle_gamma                90
_cell_volume                     3247(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17131
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21705
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.730
_diffrn_reflns_theta_min         5.065
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5137
_reflns_number_total             6051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

THe water molecule was refined as a rigid body.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The high value of the error on the Flack parameter
reflect the poor anomalous signal at the used wavelength.
The absolute structure is therefore not resolved.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6051
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+0.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O44(H44A,H44B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C19(H19A,H19B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22), C24(H24),
 C25(H25), C35(H35), C36(H36), C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.57933(5) 0.05619(14) 0.35894(5) 0.0414(2) Uani 1 1 d . . . . .
O2 O 0.57129(14) 0.2615(3) 0.39608(13) 0.0504(6) Uani 1 1 d . . . . .
C3 C 0.6099(2) 0.3273(5) 0.45744(19) 0.0467(8) Uani 1 1 d . . . . .
C4 C 0.5858(3) 0.4975(6) 0.4664(3) 0.0753(14) Uani 1 1 d . . . . .
H4A H 0.6102 0.5807 0.4542 0.113 Uiso 1 1 calc GR . . . .
H4B H 0.5953 0.5122 0.5153 0.113 Uiso 1 1 calc GR . . . .
H4C H 0.5364 0.5079 0.4353 0.113 Uiso 1 1 calc GR . . . .
C5 C 0.66923(18) 0.2494(5) 0.51275(18) 0.0456(8) Uani 1 1 d . . . . .
C6 C 0.68605(18) 0.0861(6) 0.50529(18) 0.0480(9) Uani 1 1 d . . . . .
O7 O 0.65448(14) -0.0014(4) 0.44812(14) 0.0543(7) Uani 1 1 d . . . . .
C8 C 0.7433(3) -0.0064(8) 0.5673(2) 0.0853(18) Uani 1 1 d . . . . .
H8A H 0.7879 0.0387 0.5770 0.128 Uiso 1 1 calc GR . . . .
H8B H 0.7415 -0.1219 0.5553 0.128 Uiso 1 1 calc GR . . . .
H8C H 0.7368 0.0053 0.6091 0.128 Uiso 1 1 calc GR . . . .
C9 C 0.7155(2) 0.3409(6) 0.5827(2) 0.0587(11) Uani 1 1 d . . . . .
H9A H 0.7640 0.3156 0.5963 0.070 Uiso 1 1 calc R . . . .
H9B H 0.7092 0.4594 0.5735 0.070 Uiso 1 1 calc R . . . .
C10 C 0.70265(19) 0.3014(4) 0.64550(19) 0.0435(8) Uani 1 1 d . . . . .
C11 C 0.63621(19) 0.2649(5) 0.6378(2) 0.0467(8) Uani 1 1 d . . . . .
H11 H 0.5977 0.2622 0.5924 0.056 Uiso 1 1 calc R . . . .
C12 C 0.6280(2) 0.2330(5) 0.6978(2) 0.0526(9) Uani 1 1 d . . . . .
H12 H 0.5833 0.2097 0.6912 0.063 Uiso 1 1 calc R . . . .
N13 N 0.6799(2) 0.2338(5) 0.7639(2) 0.0664(10) Uani 1 1 d . . . . .
C14 C 0.7436(3) 0.2668(7) 0.7711(2) 0.0751(14) Uani 1 1 d . . . . .
H14 H 0.7811 0.2670 0.8172 0.090 Uiso 1 1 calc R . . . .
C15 C 0.7573(2) 0.3008(6) 0.7141(2) 0.0593(11) Uani 1 1 d . . . . .
H15 H 0.8027 0.3226 0.7223 0.071 Uiso 1 1 calc R . . . .
O16 O 0.58348(13) -0.1558(3) 0.32252(14) 0.0509(6) Uani 1 1 d . . . . .
C17 C 0.5334(2) -0.2620(5) 0.2952(2) 0.0520(9) Uani 1 1 d . . . . .
C18 C 0.4724(2) -0.2579(5) 0.3051(2) 0.0579(10) Uani 1 1 d . . . . .
C19 C 0.4128(3) -0.3822(5) 0.2648(3) 0.0742(14) Uani 1 1 d . . . . .
H19A H 0.4325 -0.4843 0.2576 0.089 Uiso 1 1 calc R . . . .
H19B H 0.3907 -0.4079 0.2943 0.089 Uiso 1 1 calc R . . . .
C20 C 0.3571(2) -0.3193(5) 0.1919(3) 0.0605(11) Uani 1 1 d . . . . .
C21 C 0.3276(3) -0.1646(6) 0.1824(3) 0.0744(13) Uani 1 1 d . . . . .
H21 H 0.3432 -0.0920 0.2211 0.089 Uiso 1 1 calc R . . . .
C22 C 0.2758(3) -0.1147(7) 0.1171(3) 0.0834(16) Uani 1 1 d . . . . .
H22 H 0.2570 -0.0094 0.1143 0.100 Uiso 1 1 calc R . . . .
N23 N 0.2503(3) -0.2044(7) 0.0577(3) 0.0926(14) Uani 1 1 d . . . . .
C24 C 0.2796(4) -0.3545(10) 0.0665(4) 0.106(2) Uani 1 1 d . . . . .
H24 H 0.2641 -0.4222 0.0261 0.127 Uiso 1 1 calc R . . . .
C25 C 0.3309(3) -0.4172(7) 0.1303(4) 0.0893(16) Uani 1 1 d . . . . .
H25 H 0.3479 -0.5242 0.1323 0.107 Uiso 1 1 calc R . . . .
C26 C 0.4700(2) -0.1521(5) 0.3562(2) 0.0542(10) Uani 1 1 d . . . . .
O27 O 0.51396(14) -0.0335(4) 0.38619(15) 0.0528(7) Uani 1 1 d . . . . .
C28 C 0.4173(3) -0.1729(7) 0.3845(3) 0.0841(16) Uani 1 1 d . . . . .
H28A H 0.3711 -0.1503 0.3467 0.126 Uiso 1 1 calc GR . . . .
H28B H 0.4282 -0.0968 0.4234 0.126 Uiso 1 1 calc GR . . . .
H28C H 0.4193 -0.2846 0.4013 0.126 Uiso 1 1 calc GR . . . .
C29 C 0.5453(3) -0.4022(6) 0.2551(3) 0.0781(14) Uani 1 1 d . . . . .
H29A H 0.5071 -0.4073 0.2073 0.117 Uiso 1 1 calc GR . . . .
H29B H 0.5482 -0.5050 0.2795 0.117 Uiso 1 1 calc GR . . . .
H29C H 0.5881 -0.3837 0.2531 0.117 Uiso 1 1 calc GR . . . .
O30 O 0.50511(12) 0.1189(3) 0.26960(12) 0.0424(6) Uani 1 1 d . . . . .
C31 C 0.50528(18) 0.1409(4) 0.20989(18) 0.0411(7) Uani 1 1 d . . . . .
C32 C 0.5674(2) 0.1614(5) 0.2030(2) 0.0462(8) Uani 1 1 d . . . . .
C33 C 0.5635(3) 0.1772(6) 0.1291(2) 0.0605(11) Uani 1 1 d . . . . .
H33A H 0.5171 0.2151 0.0951 0.073 Uiso 1 1 calc R . . . .
H33B H 0.5966 0.2613 0.1313 0.073 Uiso 1 1 calc R . . . .
C34 C 0.5787(2) 0.0198(6) 0.1017(2) 0.0566(10) Uani 1 1 d . . . . .
C35 C 0.6138(3) 0.0210(8) 0.0601(3) 0.0791(15) Uani 1 1 d . . . . .
H35 H 0.6289 0.1200 0.0493 0.095 Uiso 1 1 calc R . . . .
C36 C 0.6252(4) -0.1307(11) 0.0356(3) 0.097(2) Uani 1 1 d . . . . .
H36 H 0.6496 -0.1284 0.0092 0.117 Uiso 1 1 calc R . . . .
N37 N 0.6046(3) -0.2764(8) 0.0462(2) 0.0925(16) Uani 1 1 d . . . . .
C38 C 0.5704(3) -0.2745(8) 0.0842(3) 0.0831(15) Uani 1 1 d . . . . .
H38 H 0.5539 -0.3754 0.0917 0.100 Uiso 1 1 calc R . . . .
C39 C 0.5572(3) -0.1345(6) 0.1134(3) 0.0690(12) Uani 1 1 d . . . . .
H39 H 0.5341 -0.1434 0.1409 0.083 Uiso 1 1 calc R . . . .
C40 C 0.6333(2) 0.1692(5) 0.2653(2) 0.0490(9) Uani 1 1 d . . . . .
O41 O 0.64357(13) 0.1405(3) 0.32891(14) 0.0498(6) Uani 1 1 d . . . . .
C42 C 0.6985(3) 0.2205(7) 0.2602(3) 0.0732(13) Uani 1 1 d . . . . .
H42A H 0.7028 0.1532 0.2249 0.110 Uiso 1 1 calc GR . . . .
H42B H 0.7389 0.2054 0.3059 0.110 Uiso 1 1 calc GR . . . .
H42C H 0.6948 0.3352 0.2464 0.110 Uiso 1 1 calc GR . . . .
C43 C 0.4333(2) 0.1481(7) 0.1459(2) 0.0617(11) Uani 1 1 d . . . . .
H43A H 0.4256 0.0501 0.1171 0.093 Uiso 1 1 calc GR . . . .
H43B H 0.4298 0.2446 0.1176 0.093 Uiso 1 1 calc GR . . . .
H43C H 0.3987 0.1539 0.1622 0.093 Uiso 1 1 calc GR . . . .
O44 O 0.4021(4) 0.4200(10) 0.0204(5) 0.177(3) Uani 1 1 d . . . . .
H44A H 0.4109 0.5037 0.0015 0.265 Uiso 1 1 d G . . . .
H44B H 0.3628 0.4335 0.0196 0.265 Uiso 1 1 d G . . . .


_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
Al1 O2 1.871(3) . ?
Al1 O7 1.879(3) . ?
Al1 O16 1.891(3) . ?
Al1 O27 1.902(3) . ?
Al1 O30 1.884(3) . ?
Al1 O41 1.904(3) . ?
O2 C3 1.281(4) . ?
C3 C4 1.510(6) . ?
C3 C5 1.413(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.393(6) . ?
C5 C9 1.528(5) . ?
C6 O7 1.282(5) . ?
C6 C8 1.511(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(5) . ?
C10 C11 1.401(5) . ?
C10 C15 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9300 . ?
C12 N13 1.318(6) . ?
N13 C14 1.341(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(6) . ?
C15 H15 0.9300 . ?
O16 C17 1.286(5) . ?
C17 C18 1.431(6) . ?
C17 C29 1.503(6) . ?
C18 C19 1.536(6) . ?
C18 C26 1.394(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.528(7) . ?
C20 C21 1.371(6) . ?
C20 C25 1.392(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(7) . ?
C22 H22 0.9300 . ?
C22 N23 1.322(7) . ?
N23 C24 1.336(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(9) . ?
C25 H25 0.9300 . ?
C26 O27 1.286(5) . ?
C26 C28 1.525(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O30 C31 1.273(4) . ?
C31 C32 1.430(5) . ?
C31 C43 1.511(5) . ?
C32 C33 1.526(5) . ?
C32 C40 1.418(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.491(6) . ?
C34 C35 1.405(6) . ?
C34 C39 1.388(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(9) . ?
C36 H36 0.9300 . ?
C36 N37 1.310(9) . ?
N37 C38 1.321(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(7) . ?
C39 H39 0.9300 . ?
C40 O41 1.273(5) . ?
C40 C42 1.523(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O44 H44A 0.8497 . ?
O44 H44B 0.8497 . ?

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
O2 Al1 O7 90.34(12) . . ?
O2 Al1 O16 176.81(14) . . ?
O2 Al1 O27 88.89(13) . . ?
O2 Al1 O30 88.77(12) . . ?
O2 Al1 O41 92.87(13) . . ?
O7 Al1 O16 90.00(12) . . ?
O7 Al1 O27 91.26(14) . . ?
O7 Al1 O30 178.57(15) . . ?
O7 Al1 O41 89.76(13) . . ?
O16 Al1 O27 87.93(13) . . ?
O16 Al1 O41 90.31(13) . . ?
O27 Al1 O41 177.96(14) . . ?
O30 Al1 O16 90.95(12) . . ?
O30 Al1 O27 89.83(12) . . ?
O30 Al1 O41 89.18(11) . . ?
C3 O2 Al1 130.0(2) . . ?
O2 C3 C4 113.6(3) . . ?
O2 C3 C5 124.1(3) . . ?
C5 C3 C4 122.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C9 120.9(4) . . ?
C6 C5 C3 120.7(3) . . ?
C6 C5 C9 118.4(4) . . ?
C5 C6 C8 121.3(4) . . ?
O7 C6 C5 124.9(3) . . ?
O7 C6 C8 113.7(4) . . ?
C6 O7 Al1 129.4(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 108.3 . . ?
C5 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C5 115.9(3) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C11 C10 C9 123.0(3) . . ?
C15 C10 C9 120.1(3) . . ?
C15 C10 C11 116.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 118.2 . . ?
N13 C12 C11 123.7(4) . . ?
N13 C12 H12 118.2 . . ?
C12 N13 C14 116.3(4) . . ?
N13 C14 H14 117.8 . . ?
N13 C14 C15 124.4(4) . . ?
C15 C14 H14 117.8 . . ?
C10 C15 C14 118.7(4) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 O16 Al1 126.2(2) . . ?
O16 C17 C18 124.2(4) . . ?
O16 C17 C29 114.8(4) . . ?
C18 C17 C29 120.8(4) . . ?
C17 C18 C19 119.8(4) . . ?
C26 C18 C17 119.9(4) . . ?
C26 C18 C19 120.0(4) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.8(3) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C21 C20 C19 122.8(4) . . ?
C21 C20 C25 114.8(5) . . ?
C25 C20 C19 122.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 117.4 . . ?
N23 C22 C21 125.1(5) . . ?
N23 C22 H22 117.4 . . ?
C22 N23 C24 113.7(5) . . ?
N23 C24 H24 117.3 . . ?
N23 C24 C25 125.4(6) . . ?
C25 C24 H24 117.3 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C18 C26 C28 122.8(4) . . ?
O27 C26 C18 123.1(4) . . ?
O27 C26 C28 114.0(4) . . ?
C26 O27 Al1 128.2(3) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C29 H29A 109.5 . . ?
C17 C29 H29B 109.5 . . ?
C17 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 O30 Al1 129.0(2) . . ?
O30 C31 C32 123.8(3) . . ?
O30 C31 C43 114.1(3) . . ?
C32 C31 C43 122.1(3) . . ?
C31 C32 C33 120.7(3) . . ?
C40 C32 C31 119.8(3) . . ?
C40 C32 C33 119.6(3) . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.0(3) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C35 C34 C33 121.1(4) . . ?
C39 C34 C33 122.6(4) . . ?
C39 C34 C35 116.2(4) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 C34 117.9(6) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 H36 117.0 . . ?
N37 C36 C35 125.9(5) . . ?
N37 C36 H36 117.0 . . ?
C36 N37 C38 115.2(5) . . ?
N37 C38 H38 117.5 . . ?
N37 C38 C39 125.0(6) . . ?
C39 C38 H38 117.5 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.7(5) . . ?
C38 C39 H39 120.2 . . ?
C32 C40 C42 120.6(4) . . ?
O41 C40 C32 124.9(3) . . ?
O41 C40 C42 114.5(4) . . ?
C40 O41 Al1 128.4(2) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C43 H43A 109.5 . . ?
C31 C43 H43B 109.5 . . ?
C31 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A O44 H44B 109.4 . . ?

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
O44 H44A N37 0.85 1.99 2.789(9) 157.4 2_665

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
Al1 O2 C3 C4 179.5(3) . . . . ?
Al1 O2 C3 C5 -1.4(6) . . . . ?
Al1 O16 C17 C18 -17.9(5) . . . . ?
Al1 O16 C17 C29 166.4(3) . . . . ?
Al1 O30 C31 C32 -16.2(5) . . . . ?
Al1 O30 C31 C43 165.2(3) . . . . ?
O2 Al1 O7 C6 -5.2(3) . . . . ?
O2 Al1 O30 C31 116.7(3) . . . . ?
O2 C3 C5 C6 -5.4(6) . . . . ?
O2 C3 C5 C9 175.8(3) . . . . ?
C3 C5 C6 O7 5.8(5) . . . . ?
C3 C5 C6 C8 -171.8(4) . . . . ?
C3 C5 C9 C10 99.2(5) . . . . ?
C4 C3 C5 C6 173.7(4) . . . . ?
C4 C3 C5 C9 -5.1(6) . . . . ?
C5 C6 O7 Al1 0.7(5) . . . . ?
C5 C9 C10 C11 -34.1(6) . . . . ?
C5 C9 C10 C15 146.2(4) . . . . ?
C6 C5 C9 C10 -79.6(5) . . . . ?
O7 Al1 O2 C3 5.6(3) . . . . ?
O7 Al1 O16 C17 122.8(3) . . . . ?
C8 C6 O7 Al1 178.4(3) . . . . ?
C9 C5 C6 O7 -175.4(3) . . . . ?
C9 C5 C6 C8 7.0(5) . . . . ?
C9 C10 C11 C12 -178.7(4) . . . . ?
C9 C10 C15 C14 178.8(5) . . . . ?
C10 C11 C12 N13 -0.3(6) . . . . ?
C11 C10 C15 C14 -0.9(6) . . . . ?
C11 C12 N13 C14 -0.4(7) . . . . ?
C12 N13 C14 C15 0.6(8) . . . . ?
N13 C14 C15 C10 0.1(8) . . . . ?
C15 C10 C11 C12 1.0(6) . . . . ?
O16 Al1 O7 C6 178.0(3) . . . . ?
O16 Al1 O30 C31 -66.5(3) . . . . ?
O16 C17 C18 C19 174.8(4) . . . . ?
O16 C17 C18 C26 -11.2(6) . . . . ?
C17 C18 C19 C20 -90.6(5) . . . . ?
C17 C18 C26 O27 13.8(6) . . . . ?
C17 C18 C26 C28 -162.8(4) . . . . ?
C18 C19 C20 C21 -47.7(6) . . . . ?
C18 C19 C20 C25 134.2(5) . . . . ?
C18 C26 O27 Al1 12.9(5) . . . . ?
C19 C18 C26 O27 -172.2(4) . . . . ?
C19 C18 C26 C28 11.2(6) . . . . ?
C19 C20 C21 C22 -177.2(5) . . . . ?
C19 C20 C25 C24 178.7(5) . . . . ?
C20 C21 C22 N23 -1.7(10) . . . . ?
C21 C20 C25 C24 0.4(8) . . . . ?
C21 C22 N23 C24 0.7(10) . . . . ?
C22 N23 C24 C25 0.9(11) . . . . ?
N23 C24 C25 C20 -1.5(11) . . . . ?
C25 C20 C21 C22 1.0(8) . . . . ?
C26 C18 C19 C20 95.4(5) . . . . ?
O27 Al1 O2 C3 96.8(3) . . . . ?
O27 Al1 O7 C6 -94.1(3) . . . . ?
O27 Al1 O16 C17 31.6(3) . . . . ?
O27 Al1 O30 C31 -154.5(3) . . . . ?
C28 C26 O27 Al1 -170.3(3) . . . . ?
C29 C17 C18 C19 -9.7(6) . . . . ?
C29 C17 C18 C26 164.3(4) . . . . ?
O30 Al1 O2 C3 -173.3(3) . . . . ?
O30 Al1 O16 C17 -58.2(3) . . . . ?
O30 C31 C32 C33 176.5(3) . . . . ?
O30 C31 C32 C40 -4.4(5) . . . . ?
C31 C32 C33 C34 -99.0(4) . . . . ?
C31 C32 C40 O41 8.5(6) . . . . ?
C31 C32 C40 C42 -169.4(4) . . . . ?
C32 C33 C34 C35 -145.1(4) . . . . ?
C32 C33 C34 C39 37.2(6) . . . . ?
C32 C40 O41 Al1 7.9(6) . . . . ?
C33 C32 C40 O41 -172.4(4) . . . . ?
C33 C32 C40 C42 9.8(6) . . . . ?
C33 C34 C35 C36 -179.0(5) . . . . ?
C33 C34 C39 C38 177.3(5) . . . . ?
C34 C35 C36 N37 1.7(9) . . . . ?
C35 C34 C39 C38 -0.6(7) . . . . ?
C35 C36 N37 C38 -0.3(9) . . . . ?
C36 N37 C38 C39 -1.7(8) . . . . ?
N37 C38 C39 C34 2.1(8) . . . . ?
C39 C34 C35 C36 -1.1(7) . . . . ?
C40 C32 C33 C34 81.9(5) . . . . ?
O41 Al1 O2 C3 -84.2(3) . . . . ?
O41 Al1 O7 C6 87.7(3) . . . . ?
O41 Al1 O16 C17 -147.4(3) . . . . ?
O41 Al1 O30 C31 23.8(3) . . . . ?
C42 C40 O41 Al1 -174.2(3) . . . . ?
C43 C31 C32 C33 -5.1(5) . . . . ?
C43 C31 C32 C40 174.1(4) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 981451'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_damien
_audit_creation_date             2012-01-13
_audit_creation_method           
;
  Olex2 1.2-alpha
  (compiled Jan 11 2012 18:49:03, GUI svn.r4030)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C35 H38 Al Co N5 O7 S2'
_chemical_formula_sum            'C35 H38 Al Co N5 O7 S2'
_chemical_formula_weight         790.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.5825(9)
_cell_length_b                   11.6170(7)
_cell_length_c                   16.3471(13)
_cell_angle_alpha                76.488(7)
_cell_angle_beta                 75.077(7)
_cell_angle_gamma                81.263(6)
_cell_volume                     2056.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    180
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS was used for absorption correction.
R(int) was 0.0700 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.7381.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10784
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         2.86
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       ?
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_reflns_number_gt                3581
_reflns_number_total             5874
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1370P)²+0.1986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2582
_refine_special_details          
;

Data are weak (mean I/? less than 6) and a cut-off was applied at a 
resolution of 0.9 Å 
since the datawere getting very bad at higher resolution 
( high Rint low I/?).
There is a void in the structure
 but no density was found in this hole
 (the squeezed /bypass procedure found less than 6 remaining  
electrons per unit-cell 
and attempts to refine a water molecule in this hole gave very low occupancies) 
There is remaining density close to the sulfur S1E. Different procedures 
in absorption corrections did not solve this. 
The sulfur S1E has a very ellongated displacement ellipsoid but
 a disordered model
 for the SCN did not improve the refinement and was thus not used
 in the final stages of the refinement.




 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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Co2 Co 0.5000 0.5000 0.5000 0.0679(5) Uani 1 2 d S . .
Co1 Co 0.0000 1.0000 1.0000 0.0778(5) Uani 1 2 d S . .
Al1 Al -0.24427(15) 0.79516(18) 0.59757(14) 0.0663(6) Uani 1 1 d . . .
S1D S -0.3156(3) 1.2533(3) 0.8963(2) 0.1415(11) Uani 1 1 d . . .
O13A O -0.0945(3) 0.7374(4) 0.6227(3) 0.0640(11) Uani 1 1 d . . .
O10B O -0.2177(4) 0.6949(4) 0.5176(3) 0.0700(12) Uani 1 1 d . . .
O13B O -0.1739(3) 0.9120(4) 0.5052(3) 0.0669(11) Uani 1 1 d . . .
O10C O -0.2653(4) 0.9035(4) 0.6700(3) 0.0764(13) Uani 1 1 d . . .
N1B N 0.3589(4) 0.5990(5) 0.4405(4) 0.0670(14) Uani 1 1 d . . .
O10A O -0.3145(4) 0.6797(4) 0.6885(3) 0.0756(13) Uani 1 1 d . . .
O13C O -0.3987(4) 0.8438(5) 0.5801(3) 0.0847(15) Uani 1 1 d . . .
C2B C 0.2854(5) 0.6864(6) 0.4737(5) 0.0718(19) Uani 1 1 d . . .
H2B H 0.3016 0.7088 0.5204 0.086 Uiso 1 1 calc R . .
C12B C -0.0941(5) 0.8987(6) 0.4373(5) 0.0655(17) Uani 1 1 d . . .
N1A N -0.0450(5) 0.8455(6) 0.9623(4) 0.0823(17) Uani 1 1 d . . .
C4B C 0.1602(5) 0.7125(6) 0.3744(4) 0.0595(15) Uani 1 1 d . . .
OW1 O 0.5606(4) 0.6610(4) 0.5027(4) 0.0938(17) Uani 1 1 d . . .
HW1A H 0.6351 0.6581 0.5005 0.141 Uiso 1 1 d R . .
HW1B H 0.5214 0.7057 0.5371 0.141 Uiso 1 1 d R . .
C8B C -0.0592(5) 0.7867(6) 0.4117(4) 0.0615(16) Uani 1 1 d . . .
C12C C -0.4763(6) 0.9233(9) 0.6088(5) 0.093(3) Uani 1 1 d . . .
C9B C -0.1280(5) 0.6943(6) 0.4522(4) 0.0622(16) Uani 1 1 d . . .
C7B C 0.0507(5) 0.7719(6) 0.3399(4) 0.0657(16) Uani 1 1 d . . .
H7BA H 0.0684 0.8495 0.3044 0.079 Uiso 1 1 calc R . .
H7BB H 0.0339 0.7244 0.3036 0.079 Uiso 1 1 calc R . .
C12A C -0.0743(6) 0.6776(6) 0.6928(5) 0.0686(17) Uani 1 1 d . . .
N3D N -0.1108(6) 1.1149(7) 0.9283(4) 0.095(2) Uani 1 1 d . . .
N1C N -0.8491(5) 1.0281(6) 0.8902(4) 0.0811(17) Uani 1 1 d . . .
C5B C 0.2358(5) 0.6224(6) 0.3399(5) 0.0704(18) Uani 1 1 d . . .
H5B H 0.2200 0.5964 0.2945 0.084 Uiso 1 1 calc R . .
C8A C -0.1592(7) 0.6265(6) 0.7643(5) 0.0768(19) Uani 1 1 d . . .
C9A C -0.2788(7) 0.6312(6) 0.7575(5) 0.078(2) Uani 1 1 d . . .
C11B C -0.1023(6) 0.5778(6) 0.4180(5) 0.0773(19) Uani 1 1 d . . .
H11A H -0.1213 0.5119 0.4655 0.116 Uiso 1 1 calc R . .
H11B H -0.0190 0.5674 0.3897 0.116 Uiso 1 1 calc R . .
H11C H -0.1507 0.5816 0.3776 0.116 Uiso 1 1 calc R . .
C9C C -0.3529(7) 0.9832(6) 0.6874(5) 0.083(2) Uani 1 1 d . . .
C6B C 0.3335(5) 0.5716(6) 0.3724(5) 0.0731(19) Uani 1 1 d . . .
H6B H 0.3852 0.5148 0.3456 0.088 Uiso 1 1 calc R . .
C14A C 0.0573(6) 0.6633(7) 0.6972(5) 0.0775(19) Uani 1 1 d . . .
H14A H 0.1073 0.6738 0.6397 0.116 Uiso 1 1 calc R . .
H14B H 0.0768 0.5852 0.7289 0.116 Uiso 1 1 calc R . .
H14C H 0.0707 0.7218 0.7257 0.116 Uiso 1 1 calc R . .
C3B C 0.1873(5) 0.7450(6) 0.4429(5) 0.0711(18) Uani 1 1 d . . .
H3B H 0.1400 0.8056 0.4680 0.085 Uiso 1 1 calc R . .
C14B C -0.0427(6) 1.0101(6) 0.3833(5) 0.086(2) Uani 1 1 d . . .
H14D H -0.0900 1.0778 0.4032 0.129 Uiso 1 1 calc R . .
H14E H -0.0434 1.0151 0.3240 0.129 Uiso 1 1 calc R . .
H14F H 0.0384 1.0087 0.3882 0.129 Uiso 1 1 calc R . .
C4C C -0.6537(7) 1.0750(8) 0.7501(5) 0.091(2) Uani 1 1 d . . .
C8C C -0.4546(7) 1.0029(8) 0.6540(6) 0.097(3) Uani 1 1 d . . .
C2A C 0.0255(7) 0.7425(8) 0.9579(5) 0.089(2) Uani 1 1 d . . .
H2A H 0.0946 0.7318 0.9789 0.106 Uiso 1 1 calc R . .
C4A C -0.0977(7) 0.6642(7) 0.8936(5) 0.084(2) Uani 1 1 d . . .
C3C C -0.7480(7) 1.1610(8) 0.7645(5) 0.094(2) Uani 1 1 d . . .
H3C H -0.7482 1.2356 0.7281 0.113 Uiso 1 1 calc R . .
C2C C -0.8420(7) 1.1330(9) 0.8346(6) 0.097(3) Uani 1 1 d . . .
H2C H -0.9054 1.1915 0.8440 0.116 Uiso 1 1 calc R . .
C6C C -0.7569(7) 0.9482(8) 0.8746(5) 0.093(2) Uani 1 1 d . . .
H6C H -0.7577 0.8744 0.9120 0.112 Uiso 1 1 calc R . .
C14C C -0.5996(6) 0.9207(10) 0.5937(6) 0.124(4) Uani 1 1 d . . .
H14G H -0.5912 0.8915 0.5419 0.185 Uiso 1 1 calc R . .
H14H H -0.6401 0.9996 0.5876 0.185 Uiso 1 1 calc R . .
H14I H -0.6454 0.8692 0.6419 0.185 Uiso 1 1 calc R . .
C11C C -0.3374(8) 1.0506(8) 0.7523(6) 0.115(3) Uani 1 1 d . . .
H11D H -0.2685 1.0146 0.7746 0.172 Uiso 1 1 calc R . .
H11E H -0.4076 1.0479 0.7989 0.172 Uiso 1 1 calc R . .
H11F H -0.3261 1.1319 0.7244 0.172 Uiso 1 1 calc R . .
C7A C -0.1243(8) 0.5718(7) 0.8491(5) 0.090(2) Uani 1 1 d . . .
H7AA H -0.0537 0.5157 0.8386 0.108 Uiso 1 1 calc R . .
H7AB H -0.1889 0.5279 0.8877 0.108 Uiso 1 1 calc R . .
C3A C 0.0027(7) 0.6518(8) 0.9247(6) 0.093(2) Uani 1 1 d . . .
H3A H 0.0553 0.5830 0.9236 0.111 Uiso 1 1 calc R . .
C11A C -0.3781(7) 0.5795(7) 0.8305(6) 0.098(3) Uani 1 1 d . . .
H11G H -0.4086 0.6345 0.8685 0.146 Uiso 1 1 calc R . .
H11H H -0.3473 0.5059 0.8621 0.146 Uiso 1 1 calc R . .
H11I H -0.4416 0.5653 0.8073 0.146 Uiso 1 1 calc R . .
C5A C -0.1735(8) 0.7667(9) 0.8990(7) 0.115(3) Uani 1 1 d . . .
H5A H -0.2444 0.7771 0.8804 0.139 Uiso 1 1 calc R . .
C5C C -0.6590(7) 0.9682(7) 0.8057(6) 0.105(3) Uani 1 1 d . . .
H5C H -0.5966 0.9083 0.7975 0.126 Uiso 1 1 calc R . .
C7C C -0.5490(8) 1.1068(8) 0.6736(7) 0.122(3) Uani 1 1 d . . .
H7CA H -0.5097 1.1679 0.6844 0.146 Uiso 1 1 calc R . .
H7CB H -0.5804 1.1405 0.6227 0.146 Uiso 1 1 calc R . .
C6A C -0.1440(7) 0.8535(8) 0.9322(6) 0.103(3) Uani 1 1 d . . .
H6A H -0.1962 0.9227 0.9339 0.124 Uiso 1 1 calc R . .
C2D C -0.1934(7) 1.1747(8) 0.9128(5) 0.083(2) Uani 1 1 d . . .
S1E S 0.2952(3) 0.4706(5) 0.7964(2) 0.209(2) Uani 1 1 d . . .
N3E N 0.3865(5) 0.5015(7) 0.6206(5) 0.0883(19) Uani 1 1 d . . .
C2E C 0.3494(7) 0.4923(10) 0.6926(6) 0.107(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 N1B 2.160(5) 2_666 ?
Co2 N1B 2.160(5) . ?
Co2 OW1 2.109(4) 2_666 ?
Co2 OW1 2.109(4) . ?
Co2 N3E 2.070(7) . ?
Co2 N3E 2.070(7) 2_666 ?
Co1 N1A 2.199(6) . ?
Co1 N1A 2.199(6) 2_577 ?
Co1 N3D 2.080(7) . ?
Co1 N3D 2.080(7) 2_577 ?
Co1 N1C 2.160(6) 1_655 ?
Co1 N1C 2.160(6) 2_477 ?
Al1 O13A 1.874(4) . ?
Al1 O10B 1.885(5) . ?
Al1 O13B 1.879(5) . ?
Al1 O10C 1.871(5) . ?
Al1 O10A 1.857(5) . ?
Al1 O13C 1.865(5) . ?
S1D C2D 1.611(8) . ?
O13A C12A 1.252(8) . ?
O10B C9B 1.285(7) . ?
O13B C12B 1.271(8) . ?
O10C C9C 1.288(8) . ?
N1B C2B 1.345(8) . ?
N1B C6B 1.338(8) . ?
O10A C9A 1.279(9) . ?
O13C C12C 1.270(10) . ?
C2B C3B 1.381(9) . ?
C12B C8B 1.429(9) . ?
C12B C14B 1.496(9) . ?
N1A C2A 1.349(10) . ?
N1A C6A 1.343(9) . ?
C4B C7B 1.524(9) . ?
C4B C5B 1.387(9) . ?
C4B C3B 1.383(9) . ?
C8B C9B 1.372(8) . ?
C8B C7B 1.511(8) . ?
C12C C8C 1.397(12) . ?
C12C C14C 1.516(10) . ?
C9B C11B 1.542(9) . ?
C12A C8A 1.396(10) . ?
C12A C14A 1.526(9) . ?
N3D C2D 1.141(10) . ?
N1C Co1 2.160(6) 1_455 ?
N1C C2C 1.339(11) . ?
N1C C6C 1.318(10) . ?
C5B C6B 1.368(9) . ?
C8A C9A 1.409(10) . ?
C8A C7A 1.512(10) . ?
C9A C11A 1.509(10) . ?
C9C C8C 1.389(12) . ?
C9C C11C 1.516(11) . ?
C4C C3C 1.375(10) . ?
C4C C5C 1.356(11) . ?
C4C C7C 1.519(10) . ?
C8C C7C 1.534(11) . ?
C2A C3A 1.378(11) . ?
C4A C7A 1.535(10) . ?
C4A C3A 1.360(11) . ?
C4A C5A 1.374(12) . ?
C3C C2C 1.376(11) . ?
C6C C5C 1.381(10) . ?
C5A C6A 1.373(11) . ?
S1E C2E 1.624(10) . ?
N3E C2E 1.130(10) . ?

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
N1B Co2 N1B 179.998(1) . 2_666 ?
OW1 Co2 N1B 89.86(19) 2_666 2_666 ?
OW1 Co2 N1B 90.14(19) . 2_666 ?
OW1 Co2 N1B 90.14(19) 2_666 . ?
OW1 Co2 N1B 89.86(19) . . ?
OW1 Co2 OW1 179.999(1) 2_666 . ?
N3E Co2 N1B 90.5(2) 2_666 . ?
N3E Co2 N1B 89.5(2) . . ?
N3E Co2 N1B 90.5(2) . 2_666 ?
N3E Co2 N1B 89.5(2) 2_666 2_666 ?
N3E Co2 OW1 90.4(3) 2_666 . ?
N3E Co2 OW1 89.6(3) . . ?
N3E Co2 OW1 89.6(3) 2_666 2_666 ?
N3E Co2 OW1 90.4(3) . 2_666 ?
N3E Co2 N3E 179.999(1) 2_666 . ?
N1A Co1 N1A 179.999(1) 2_577 . ?
N3D Co1 N1A 88.7(3) 2_577 . ?
N3D Co1 N1A 91.3(3) . . ?
N3D Co1 N1A 88.7(3) . 2_577 ?
N3D Co1 N1A 91.3(3) 2_577 2_577 ?
N3D Co1 N3D 179.999(2) 2_577 . ?
N3D Co1 N1C 90.0(3) . 1_655 ?
N3D Co1 N1C 90.0(3) 2_577 1_655 ?
N3D Co1 N1C 90.0(3) 2_577 2_477 ?
N3D Co1 N1C 90.0(3) . 2_477 ?
N1C Co1 N1A 92.7(2) 2_477 2_577 ?
N1C Co1 N1A 87.3(2) 1_655 2_577 ?
N1C Co1 N1A 92.7(2) 1_655 . ?
N1C Co1 N1A 87.3(2) 2_477 . ?
N1C Co1 N1C 180.000(1) 2_477 1_655 ?
O13A Al1 O10B 90.3(2) . . ?
O13A Al1 O13B 91.0(2) . . ?
O13B Al1 O10B 87.3(2) . . ?
O10C Al1 O13A 89.7(2) . . ?
O10C Al1 O10B 175.7(2) . . ?
O10C Al1 O13B 88.3(2) . . ?
O10A Al1 O13A 89.3(2) . . ?
O10A Al1 O10B 92.5(2) . . ?
O10A Al1 O13B 179.7(2) . . ?
O10A Al1 O10C 91.8(2) . . ?
O10A Al1 O13C 86.2(2) . . ?
O13C Al1 O13A 175.5(2) . . ?
O13C Al1 O10B 90.2(2) . . ?
O13C Al1 O13B 93.5(2) . . ?
O13C Al1 O10C 90.2(2) . . ?
C12A O13A Al1 127.5(4) . . ?
C9B O10B Al1 125.3(3) . . ?
C12B O13B Al1 128.9(4) . . ?
C9C O10C Al1 129.5(5) . . ?
C2B N1B Co2 121.8(5) . . ?
C6B N1B Co2 122.2(4) . . ?
C6B N1B C2B 115.8(6) . . ?
C9A O10A Al1 127.8(4) . . ?
C12C O13C Al1 129.9(5) . . ?
N1B C2B C3B 124.1(6) . . ?
O13B C12B C8B 122.8(6) . . ?
O13B C12B C14B 115.4(6) . . ?
C8B C12B C14B 121.8(6) . . ?
C2A N1A Co1 125.5(5) . . ?
C6A N1A Co1 120.1(6) . . ?
C6A N1A C2A 114.1(7) . . ?
C5B C4B C7B 122.0(6) . . ?
C3B C4B C7B 121.1(6) . . ?
C3B C4B C5B 116.9(6) . . ?
C12B C8B C7B 120.1(6) . . ?
C9B C8B C12B 118.9(6) . . ?
C9B C8B C7B 121.0(6) . . ?
O13C C12C C8C 124.4(7) . . ?
O13C C12C C14C 113.6(9) . . ?
C8C C12C C14C 121.9(8) . . ?
O10B C9B C8B 125.9(6) . . ?
O10B C9B C11B 114.1(5) . . ?
C8B C9B C11B 120.0(6) . . ?
C8B C7B C4B 112.3(5) . . ?
O13A C12A C8A 126.3(6) . . ?
O13A C12A C14A 114.3(6) . . ?
C8A C12A C14A 119.4(7) . . ?
C2D N3D Co1 159.7(7) . . ?
C2C N1C Co1 120.7(5) . 1_455 ?
C6C N1C Co1 124.0(6) . 1_455 ?
C6C N1C C2C 115.3(7) . . ?
C6B C5B C4B 120.2(6) . . ?
C12A C8A C9A 119.2(7) . . ?
C12A C8A C7A 120.2(7) . . ?
C9A C8A C7A 120.6(7) . . ?
O10A C9A C8A 123.4(7) . . ?
O10A C9A C11A 112.8(7) . . ?
C8A C9A C11A 123.8(8) . . ?
O10C C9C C8C 124.2(8) . . ?
O10C C9C C11C 113.1(8) . . ?
C8C C9C C11C 122.6(8) . . ?
N1B C6B C5B 123.7(6) . . ?
C2B C3B C4B 119.2(6) . . ?
C3C C4C C7C 117.8(8) . . ?
C5C C4C C3C 118.1(7) . . ?
C5C C4C C7C 124.1(7) . . ?
C12C C8C C7C 119.7(9) . . ?
C9C C8C C12C 120.4(8) . . ?
C9C C8C C7C 119.7(9) . . ?
N1A C2A C3A 124.8(7) . . ?
C3A C4A C7A 122.4(8) . . ?
C3A C4A C5A 117.6(8) . . ?
C5A C4A C7A 119.9(7) . . ?
C4C C3C C2C 117.9(8) . . ?
N1C C2C C3C 125.1(8) . . ?
N1C C6C C5C 123.6(8) . . ?
C8A C7A C4A 113.1(6) . . ?
C4A C3A C2A 119.3(8) . . ?
C6A C5A C4A 119.7(8) . . ?
C4C C5C C6C 120.0(8) . . ?
C4C C7C C8C 115.2(7) . . ?
N1A C6A C5A 124.5(8) . . ?
N3D C2D S1D 176.1(9) . . ?
C2E N3E Co2 163.5(6) . . ?
N3E C2E S1E 176.5(11) . . ?

_database_code_depnum_ccdc_archive 'CCDC 981452'
