# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_1

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.8503(5)
_cell_length_b                   12.3444(5)
_cell_length_c                   14.6936(6)
_cell_angle_alpha                104.263(3)
_cell_angle_beta                 90.576(3)
_cell_angle_gamma                105.922(3)
_cell_volume                     1996.29(14)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C62 H44 Al2 N4 O16 
# Dc =      0.96 Fooo =    592.00 Mu =      7.81 M =    577.51
# Found Formula = C62 H38 Al2 N4 O16 
# Dc =      0.96 FOOO =    592.00 Mu =      7.81 M =    574.48

_chemical_formula_sum            'C62 H44 Al2 N4 O16'
_chemical_formula_moiety         'C62 H44 Al2 N4 O16'
_chemical_compound_source        ?
_chemical_formula_weight         1155.02


_cell_measurement_reflns_used    10346
_cell_measurement_theta_min      4
_cell_measurement_theta_max      61
_cell_measurement_temperature    100

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    0.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.781

# Sheldrick geometric approximatio 0.86 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            25515
_reflns_number_total             6151
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6151 
# Theoretical number of reflections is about 12379 


_diffrn_reflns_theta_min         3.855
_diffrn_reflns_theta_max         61.473
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        61.473
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.26
_refine_diff_density_max         1.50


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_number_parameters     373
_oxford_refine_ls_R_factor_ref   0.0636
_refine_ls_wR_factor_ref         0.0797
_refine_ls_goodness_of_fit_ref   1.0742
_refine_ls_shift/su_max          0.0013647
_refine_ls_shift/su_mean         0.0001061


# The values computed from all data 
_oxford_reflns_number_all        6118
_refine_ls_R_factor_all          0.0728
_refine_ls_wR_factor_all         0.0842

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5291
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_gt          0.0808

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 17.2 20.3 15.4 4.87 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.26741(15) 0.36903(15) 0.50721(14) 0.0330 1.0000 Uani . . . . . .
N2 N 0.30179(15) 0.53183(15) 0.41627(14) 0.0331 1.0000 Uani . . . . . .
O1 O 0.02825(12) 0.31368(13) 0.46327(11) 0.0342 1.0000 Uani . . . . . .
O2 O 0.06096(12) 0.47857(13) 0.37499(12) 0.0359 1.0000 Uani . . . . . .
O3 O -0.11810(13) -0.08792(13) 0.67440(11) 0.0369 1.0000 Uani . . . . . .
O4 O 0.07577(14) -0.01156(14) 0.72002(13) 0.0454 1.0000 Uani . . . . . .
O5 O 0.08468(14) 0.85219(16) 0.14206(13) 0.0381 0.6000 Uani . . . . . .
O6 O 0.27653(15) 0.85914(17) 0.15714(16) 0.0400 0.6000 Uani . . . . . .
O7 O 0.17752(13) 0.31388(13) 0.32434(12) 0.0385 1.0000 Uani . . . . . .
O8 O 0.15160(12) 0.53585(13) 0.55468(12) 0.0380 1.0000 Uani . . . . . .
O50 O 0.08088(14) 0.82786(16) 0.12245(13) 0.0360 0.4000 Uani . . . . . .
O60 O 0.27298(15) 0.88568(17) 0.18521(16) 0.0356 0.4000 Uani . . . . . .
C1 C 0.01941(18) 0.23777(18) 0.51361(16) 0.0313 1.0000 Uani . . . . . .
C2 C -0.09203(18) 0.16657(18) 0.52298(16) 0.0330 1.0000 Uani . . . . . .
C3 C -0.10584(19) 0.08560(19) 0.57448(16) 0.0342 1.0000 Uani . . . . . .
C4 C -0.00699(18) 0.07253(18) 0.62012(16) 0.0315 1.0000 Uani . . . . . .
C5 C 0.10399(19) 0.14105(19) 0.61159(17) 0.0348 1.0000 Uani . . . . . .
C6 C 0.11968(19) 0.22356(18) 0.55817(17) 0.0331 1.0000 Uani . . . . . .
C7 C 0.23775(19) 0.28916(19) 0.55185(16) 0.0335 1.0000 Uani . . . . . .
C8 C 0.38661(18) 0.43156(18) 0.50539(16) 0.0324 1.0000 Uani . . . . . .
C9 C 0.40558(18) 0.51948(19) 0.45687(16) 0.0325 1.0000 Uani . . . . . .
C10 C 0.51830(18) 0.58777(18) 0.45244(17) 0.0337 1.0000 Uani . . . . . .
C11 C 0.30709(19) 0.6079(2) 0.36841(17) 0.0361 1.0000 Uani . . . . . .
C12 C 0.20680(19) 0.62450(19) 0.32362(17) 0.0346 1.0000 Uani . . . . . .
C13 C 0.22997(19) 0.7085(2) 0.27250(17) 0.0364 1.0000 Uani . . . . . .
C14 C 0.1392(2) 0.72898(19) 0.22544(17) 0.0361 1.0000 Uani . . . . . .
C15 C 0.0232(2) 0.6653(2) 0.23049(17) 0.0368 1.0000 Uani . . . . . .
C16 C -0.00212(19) 0.58165(19) 0.27958(17) 0.0348 1.0000 Uani . . . . . .
C17 C 0.08914(19) 0.55900(18) 0.32782(16) 0.0332 1.0000 Uani . . . . . .
C18 C -0.02474(19) -0.01689(19) 0.67305(16) 0.0338 1.0000 Uani . . . . . .
C19 C 0.0702(2) -0.0905(2) 0.77655(18) 0.0414 1.0000 Uani . . . . . .
C20 C 0.1250(2) -0.1759(2) 0.7480(2) 0.0469 1.0000 Uani . . . . . .
C21 C 0.1263(3) -0.2505(3) 0.8056(2) 0.0575 1.0000 Uani . . . . . .
C22 C 0.0710(3) -0.2381(3) 0.8877(3) 0.0751 1.0000 Uani . . . . . .
C23 C 0.0141(4) -0.1519(4) 0.9140(3) 0.0823 1.0000 Uani . . . . . .
C24 C 0.0146(3) -0.0765(3) 0.8580(2) 0.0629 1.0000 Uani . . . . . .
C25 C 0.1589(2) 0.8180(2) 0.17169(17) 0.0391 1.0000 Uani . . . . . .
C26 C 0.3063(4) 0.9428(3) 0.1067(3) 0.0496 0.6000 Uani G . . . . .
C27 C 0.3461(5) 0.9048(3) 0.0181(3) 0.0782 0.6000 Uani G . . . . .
C28 C 0.3809(5) 0.9821(4) -0.0382(3) 0.0974 0.6000 Uani G . . . . .
C29 C 0.3758(5) 1.0975(4) -0.0059(4) 0.0941 0.6000 Uani G . . . . .
C30 C 0.3360(5) 1.1355(3) 0.0827(4) 0.1002 0.6000 Uani G . . . . .
C31 C 0.3013(4) 1.0582(3) 0.1390(3) 0.0798 0.6000 Uani G . . . . .
C32 C 0.2996(6) 0.9694(4) 0.1360(4) 0.0474 0.4000 Uani G . . . . .
C33 C 0.2898(6) 0.9522(4) 0.0384(4) 0.0737 0.4000 Uani G . . . . .
C34 C 0.3234(7) 1.0472(6) -0.0005(3) 0.0884 0.4000 Uani G . . . . .
C35 C 0.3668(7) 1.1595(5) 0.0583(4) 0.0940 0.4000 Uani G . . . . .
C36 C 0.3766(6) 1.1768(4) 0.1558(4) 0.0739 0.4000 Uani G . . . . .
C37 C 0.3430(6) 1.0817(4) 0.1947(3) 0.0571 0.4000 Uani G . . . . .
Al1 Al 0.15414(5) 0.42063(5) 0.43842(5) 0.0325 1.0000 Uani . . . . . .
H21 H -0.1605 0.1733 0.4930 0.0399 1.0000 Uiso R . . . . .
H31 H -0.1831 0.0387 0.5803 0.0413 1.0000 Uiso R . . . . .
H51 H 0.1697 0.1322 0.6407 0.0413 1.0000 Uiso R . . . . .
H71 H 0.2974 0.2706 0.5824 0.0414 1.0000 Uiso R . . . . .
H101 H 0.5277 0.6432 0.4194 0.0423 1.0000 Uiso R . . . . .
H111 H 0.3831 0.6565 0.3609 0.0435 1.0000 Uiso R . . . . .
H131 H 0.3089 0.7538 0.2685 0.0448 1.0000 Uiso R . . . . .
H151 H -0.0401 0.6793 0.1989 0.0436 1.0000 Uiso R . . . . .
H161 H -0.0794 0.5403 0.2824 0.0431 1.0000 Uiso R . . . . .
H201 H 0.1615 -0.1859 0.6914 0.0572 1.0000 Uiso R . . . . .
H211 H 0.1653 -0.3089 0.7899 0.0696 1.0000 Uiso R . . . . .
H221 H 0.0722 -0.2885 0.9255 0.0908 1.0000 Uiso R . . . . .
H231 H -0.0243 -0.1464 0.9704 0.0991 1.0000 Uiso R . . . . .
H241 H -0.0219 -0.0158 0.8761 0.0750 1.0000 Uiso R . . . . .
H371 H 0.3488 1.0936 0.2612 0.0692 0.4000 Uiso . . . . . .
H361 H 0.4056 1.2521 0.1956 0.0891 0.4000 Uiso . . . . . .
H351 H 0.3894 1.2232 0.0322 0.1130 0.4000 Uiso . . . . . .
H341 H 0.3172 1.0346 -0.0655 0.1059 0.4000 Uiso . . . . . .
H331 H 0.2613 0.8765 -0.0008 0.0881 0.4000 Uiso . . . . . .
H271 H 0.3501 0.8275 -0.0021 0.0942 0.6000 Uiso . . . . . .
H281 H 0.4070 0.9576 -0.0977 0.1175 0.6000 Uiso . . . . . .
H291 H 0.3986 1.1497 -0.0437 0.1128 0.6000 Uiso . . . . . .
H301 H 0.3330 1.2119 0.1039 0.1201 0.6000 Uiso . . . . . .
H311 H 0.2742 1.0825 0.1977 0.0965 0.6000 Uiso . . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C7 . 1.288(3) yes
N1 . C8 . 1.416(3) yes
N1 . Al1 . 1.9970(18) yes
N2 . C9 . 1.423(3) yes
N2 . C11 . 1.294(3) yes
N2 . Al1 . 1.9913(18) yes
O1 . C1 . 1.314(3) yes
O1 . Al1 . 1.8083(15) yes
O2 . C17 . 1.319(3) yes
O2 . Al1 . 1.8277(15) yes
O3 . C18 . 1.212(3) yes
O4 . C18 . 1.348(3) yes
O4 . C19 . 1.417(3) yes
O5 . C25 . 1.195(3) yes
O6 . C25 . 1.385(3) yes
O6 . C26 . 1.387(3) yes
O7 . Al1 . 1.9350(18) yes
O8 . Al1 . 1.9415(18) yes
O50 . C25 . 1.219(3) yes
O60 . C25 . 1.363(3) yes
O60 . C32 . 1.373(4) yes
C1 . C2 . 1.401(3) yes
C1 . C6 . 1.424(3) yes
C2 . C3 . 1.372(3) yes
C2 . H21 . 0.953 no
C3 . C4 . 1.410(3) yes
C3 . H31 . 0.958 no
C4 . C5 . 1.381(3) yes
C4 . C18 . 1.472(3) yes
C5 . C6 . 1.407(3) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.428(3) yes
C7 . H71 . 0.941 no
C8 . C10 2_666 1.385(3) yes
C8 . C9 . 1.410(3) yes
C9 . C10 . 1.382(3) yes
C10 . H101 . 0.916 no
C11 . C12 . 1.440(3) yes
C11 . H111 . 0.960 no
C12 . C13 . 1.395(3) yes
C12 . C17 . 1.418(3) yes
C13 . C14 . 1.386(3) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.396(3) yes
C14 . C25 . 1.475(3) yes
C15 . C16 . 1.370(3) yes
C15 . H151 . 0.955 no
C16 . C17 . 1.414(3) yes
C16 . H161 . 0.925 no
C19 . C20 . 1.367(4) yes
C19 . C24 . 1.369(4) yes
C20 . C21 . 1.400(4) yes
C20 . H201 . 0.938 no
C21 . C22 . 1.374(5) yes
C21 . H211 . 0.944 no
C22 . C23 . 1.390(5) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.385(5) yes
C23 . H231 . 0.947 no
C24 . H241 . 0.950 no
C26 . C27 . 1.40343(6) yes
C26 . C31 . 1.40426(6) yes
C27 . C28 . 1.39489(5) yes
C27 . H271 . 0.941 no
C28 . C29 . 1.40426(6) yes
C28 . H281 . 0.937 no
C29 . C30 . 1.40343(6) yes
C29 . H291 . 0.938 no
C30 . C31 . 1.39489(5) yes
C30 . H301 . 0.928 no
C31 . H311 . 0.931 no
C32 . C33 . 1.39527(6) yes
C32 . C37 . 1.39322(7) yes
C33 . C34 . 1.39256(5) yes
C33 . H331 . 0.936 no
C34 . C35 . 1.39321(7) yes
C34 . H341 . 0.929 no
C35 . C36 . 1.39527(6) yes
C35 . H351 . 0.933 no
C36 . C37 . 1.39256(5) yes
C36 . H361 . 0.936 no
C37 . H371 . 0.951 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 . N1 . C8 . 121.73(18) yes
C7 . N1 . Al1 . 124.70(15) yes
C8 . N1 . Al1 . 113.55(13) yes
C9 . N2 . C11 . 121.27(18) yes
C9 . N2 . Al1 . 113.69(13) yes
C11 . N2 . Al1 . 125.03(15) yes
C1 . O1 . Al1 . 131.65(13) yes
C17 . O2 . Al1 . 130.58(13) yes
C18 . O4 . C19 . 117.88(17) yes
C25 . O6 . C26 . 117.6(2) yes
C25 . O60 . C32 . 115.3(3) yes
O1 . C1 . C2 . 119.32(19) yes
O1 . C1 . C6 . 122.32(19) yes
C2 . C1 . C6 . 118.35(19) yes
C1 . C2 . C3 . 121.5(2) yes
C1 . C2 . H21 . 120.1 no
C3 . C2 . H21 . 118.4 no
C2 . C3 . C4 . 120.4(2) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 119.3(2) yes
C3 . C4 . C18 . 118.94(19) yes
C5 . C4 . C18 . 121.7(2) yes
C4 . C5 . C6 . 121.0(2) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.1 no
C1 . C6 . C5 . 119.44(19) yes
C1 . C6 . C7 . 123.4(2) yes
C5 . C6 . C7 . 117.12(19) yes
C6 . C7 . N1 . 125.08(19) yes
C6 . C7 . H71 . 116.1 no
N1 . C7 . H71 . 118.8 no
N1 . C8 . C10 2_666 124.74(19) yes
N1 . C8 . C9 . 115.49(18) yes
C10 2_666 C8 . C9 . 119.77(19) yes
N2 . C9 . C8 . 115.06(18) yes
N2 . C9 . C10 . 124.5(2) yes
C8 . C9 . C10 . 120.45(19) yes
C8 2_666 C10 . C9 . 119.8(2) yes
C8 2_666 C10 . H101 . 121.9 no
C9 . C10 . H101 . 118.3 no
N2 . C11 . C12 . 124.8(2) yes
N2 . C11 . H111 . 118.4 no
C12 . C11 . H111 . 116.8 no
C11 . C12 . C13 . 116.7(2) yes
C11 . C12 . C17 . 123.4(2) yes
C13 . C12 . C17 . 119.91(19) yes
C12 . C13 . C14 . 120.8(2) yes
C12 . C13 . H131 . 121.5 no
C14 . C13 . H131 . 117.7 no
C13 . C14 . C15 . 119.2(2) yes
C13 . C14 . C25 . 122.9(2) yes
C15 . C14 . C25 . 117.9(2) yes
C14 . C15 . C16 . 121.3(2) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 118.9 no
C15 . C16 . C17 . 120.5(2) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 119.3 no
C12 . C17 . C16 . 118.3(2) yes
C12 . C17 . O2 . 123.08(19) yes
C16 . C17 . O2 . 118.61(19) yes
C4 . C18 . O4 . 112.06(18) yes
C4 . C18 . O3 . 124.6(2) yes
O4 . C18 . O3 . 123.4(2) yes
O4 . C19 . C20 . 117.6(2) yes
O4 . C19 . C24 . 119.5(2) yes
C20 . C19 . C24 . 122.9(2) yes
C19 . C20 . C21 . 118.5(3) yes
C19 . C20 . H201 . 122.4 no
C21 . C20 . H201 . 119.2 no
C20 . C21 . C22 . 119.7(3) yes
C20 . C21 . H211 . 121.5 no
C22 . C21 . H211 . 118.8 no
C21 . C22 . C23 . 120.5(3) yes
C21 . C22 . H221 . 119.0 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 120.0(3) yes
C22 . C23 . H231 . 118.5 no
C24 . C23 . H231 . 121.6 no
C23 . C24 . C19 . 118.5(3) yes
C23 . C24 . H241 . 120.8 no
C19 . C24 . H241 . 120.8 no
C14 . C25 . O6 . 112.12(18) yes
C14 . C25 . O60 . 111.47(19) yes
C14 . C25 . O50 . 122.8(2) yes
O6 . C25 . O50 . 121.6(2) yes
O60 . C25 . O50 . 125.7(2) yes
C14 . C25 . O5 . 125.9(2) yes
O6 . C25 . O5 . 122.0(2) yes
O60 . C25 . O5 . 119.4(2) yes
O6 . C26 . C27 . 114.7(3) yes
O6 . C26 . C31 . 124.9(3) yes
C27 . C26 . C31 . 120.421(3) yes
C26 . C27 . C28 . 119.760(3) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 120.9 no
C27 . C28 . C29 . 119.819(3) yes
C27 . C28 . H281 . 120.6 no
C29 . C28 . H281 . 119.6 no
C28 . C29 . C30 . 120.421(3) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 119.5 no
C29 . C30 . C31 . 119.760(3) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 120.0 no
C26 . C31 . C30 . 119.819(3) yes
C26 . C31 . H311 . 119.8 no
C30 . C31 . H311 . 120.4 no
O60 . C32 . C33 . 127.4(4) yes
O60 . C32 . C37 . 112.6(4) yes
C33 . C32 . C37 . 120.080(4) yes
C32 . C33 . C34 . 120.033(4) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 119.887(4) yes
C33 . C34 . H341 . 119.3 no
C35 . C34 . H341 . 120.8 no
C34 . C35 . C36 . 120.080(4) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 120.0 no
C35 . C36 . C37 . 120.033(4) yes
C35 . C36 . H361 . 120.4 no
C37 . C36 . H361 . 119.6 no
C32 . C37 . C36 . 119.887(4) yes
C32 . C37 . H371 . 120.1 no
C36 . C37 . H371 . 120.0 no
N1 . Al1 . N2 . 82.21(7) yes
N1 . Al1 . O8 . 87.89(7) yes
N2 . Al1 . O8 . 87.35(8) yes
N1 . Al1 . O7 . 87.99(7) yes
N2 . Al1 . O7 . 86.41(7) yes
O8 . Al1 . O7 . 172.94(7) yes
N1 . Al1 . O2 . 175.10(7) yes
N2 . Al1 . O2 . 92.98(7) yes
O8 . Al1 . O2 . 90.98(7) yes
O7 . Al1 . O2 . 92.64(7) yes
N1 . Al1 . O1 . 92.71(7) yes
N2 . Al1 . O1 . 174.89(7) yes
O8 . Al1 . O1 . 93.01(7) yes
O7 . Al1 . O1 . 92.90(7) yes
O2 . Al1 . O1 . 92.11(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C24 . H241 . O5 2_566 155.20(9) 0.950 2.406 3.292(5) yes
C24 . H241 . O50 2_566 159.67(9) 0.950 2.595 3.501(5) yes
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.469 -0.010 880 269 ' '
_platon_squeeze_details          
;
;


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 29/08/12 at 17:08:18
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
GROUP C(26) UNTIL C(31) 
GROUP C(32) UNTIL C(37) 
RIDE C(26,U'S) C(32,U'S) 
RIDE C(27,U'S) C(33,U'S) 
RIDE C(28,U'S) C(34,U'S) 
RIDE C(29,U'S) C(35,U'S) 
RIDE C(30,U'S) C(36,U'S) 
RIDE C(31,U'S) C(37,U'S) 
RIDE O(5,U'S) O(50,U'S) 
RIDE O(5,X'S) O(50,X'S) 
RIDE O(6,U'S) O(60,U'S) 
RIDE O(6,X'S) O(60,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 29/08/12 at 17:08:18
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 981331'
#######################################################################
#
#                 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_1.PA

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.8132(5)
_cell_length_b                   15.0997(7)
_cell_length_c                   25.2353(5)
_cell_angle_alpha                96.757(2)
_cell_angle_beta                 96.333(2)
_cell_angle_gamma                108.853(4)
_cell_volume                     4177.2(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C78 H58 Al2 N10 O30'
_chemical_formula_moiety         'C66 H54 Al2 N4 O16, 2(C6 H2 N3 O7)'
_chemical_compound_source        ?
_chemical_formula_weight         1669.33


_cell_measurement_reflns_used    14198
_cell_measurement_theta_min      3
_cell_measurement_theta_max      81
_cell_measurement_temperature    100

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.440

_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1716
_exptl_absorpt_coefficient_mu    1.0697

# Sheldrick geometric approximatio 0.92 0.94 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            117969
_reflns_number_total             17074
_diffrn_reflns_av_R_equivalents  0.111
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 17074 
# Theoretical number of reflections is about 36573 


_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         80.283
_diffrn_measured_fraction_theta_max 0.933

_diffrn_reflns_theta_full        43.353
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -19
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.60
_refine_diff_density_max         1.17


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>1.9\s(I)
_refine_ls_number_reflns         11116
_refine_ls_number_restraints     8
_refine_ls_number_parameters     1081
_oxford_refine_ls_R_factor_ref   0.0817
_refine_ls_wR_factor_ref         0.0885
_refine_ls_goodness_of_fit_ref   1.0590
_refine_ls_shift/su_max          0.0002962
_refine_ls_shift/su_mean         0.0000133


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        17001
_refine_ls_R_factor_all          0.1177
_refine_ls_wR_factor_all         0.1152

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10890
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_gt          0.0881

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 23.7 12.1 21.1 5.10 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Al1 Al -0.02698(9) 0.36100(8) 0.25616(4) 0.0260 1.0000 Uani . . . . . .
Al2 Al 0.54892(10) 0.20193(8) 0.23148(4) 0.0277 1.0000 Uani . . . . . .
C1 C -0.0768(3) 0.3851(2) 0.36376(12) 0.0268 1.0000 Uani . . . . . .
C2 C -0.1537(3) 0.4072(3) 0.39837(13) 0.0292 1.0000 Uani . . . . . .
C3 C -0.1354(3) 0.4013(3) 0.45230(13) 0.0282 1.0000 Uani . . . . . .
C4 C -0.0406(3) 0.3740(3) 0.47470(12) 0.0277 1.0000 Uani . . . . . .
C5 C 0.0383(3) 0.3560(3) 0.44231(12) 0.0283 1.0000 Uani . . . . . .
C6 C 0.0219(3) 0.3612(3) 0.38652(12) 0.0269 1.0000 Uani . . . . . .
C7 C 0.1070(3) 0.3384(3) 0.35577(12) 0.0267 1.0000 Uani . . . . . .
C8 C 0.1871(3) 0.3103(3) 0.27600(12) 0.0274 1.0000 Uani . . . . . .
C9 C 0.1661(3) 0.3053(3) 0.21987(12) 0.0272 1.0000 Uani . . . . . .
C10 C 0.2399(3) 0.2757(3) 0.18703(13) 0.0332 1.0000 Uani . . . . . .
C11 C 0.3350(3) 0.2521(3) 0.21111(12) 0.0278 1.0000 Uani . . . . . .
C12 C 0.3562(3) 0.2583(3) 0.26782(12) 0.0273 1.0000 Uani . . . . . .
C13 C 0.2847(3) 0.2884(3) 0.30008(12) 0.0278 1.0000 Uani . . . . . .
C14 C 0.0415(3) 0.3343(3) 0.14897(12) 0.0303 1.0000 Uani . . . . . .
C15 C -0.0612(3) 0.3538(3) 0.12461(13) 0.0310 1.0000 Uani . . . . . .
C16 C -0.0745(4) 0.3492(3) 0.06793(13) 0.0342 1.0000 Uani . . . . . .
C17 C -0.1719(4) 0.3634(3) 0.03976(13) 0.0341 1.0000 Uani . . . . . .
C18 C -0.2599(4) 0.3815(3) 0.06787(13) 0.0348 1.0000 Uani . . . . . .
C19 C -0.2478(3) 0.3877(3) 0.12324(13) 0.0333 1.0000 Uani . . . . . .
C20 C -0.1493(3) 0.3732(3) 0.15294(12) 0.0273 1.0000 Uani . . . . . .
C21 C -0.0325(3) 0.3625(3) 0.53238(13) 0.0295 1.0000 Uani . . . . . .
C22 C 0.0800(4) 0.3156(3) 0.60071(13) 0.0357 1.0000 Uani . . . . . .
C23 C 0.1906(4) 0.3626(3) 0.63365(14) 0.0363 1.0000 Uani . . . . . .
C24 C 0.2110(4) 0.3348(3) 0.68367(15) 0.0432 1.0000 Uani . . . . . .
C25 C 0.1223(4) 0.2628(3) 0.69982(15) 0.0460 1.0000 Uani . . . . . .
C26 C 0.0134(4) 0.2166(3) 0.66585(16) 0.0433 1.0000 Uani . . . . . .
C27 C -0.0081(4) 0.2416(3) 0.61576(14) 0.0358 1.0000 Uani . . . . . .
C28 C -0.1891(4) 0.3547(3) -0.02014(14) 0.0393 1.0000 Uani . . . . . .
C29 C -0.0956(4) 0.3226(3) -0.09596(13) 0.0404 1.0000 Uani . . . . . .
C30 C -0.1813(4) 0.2446(3) -0.12810(15) 0.0468 1.0000 Uani . . . . . .
C31 C -0.1708(4) 0.2278(4) -0.18230(16) 0.0528 1.0000 Uani . . . . . .
C32 C -0.0777(4) 0.2888(3) -0.20294(15) 0.0491 1.0000 Uani . . . . . .
C33 C 0.0060(5) 0.3666(3) -0.17003(15) 0.0501 1.0000 Uani . . . . . .
C34 C -0.0019(4) 0.3841(3) -0.11552(15) 0.0457 1.0000 Uani . . . . . .
C35 C -0.1094(5) 0.1418(4) 0.2248(2) 0.0561 1.0000 Uani . . . . . .
C36 C 0.0743(5) 0.5655(3) 0.30618(16) 0.0474 1.0000 Uani . . . . . .
C37 C 0.5893(3) 0.1630(3) 0.12398(12) 0.0296 1.0000 Uani . . . . . .
C38 C 0.6609(3) 0.1328(3) 0.08980(14) 0.0336 1.0000 Uani . . . . . .
C39 C 0.6333(4) 0.1227(3) 0.03498(14) 0.0354 1.0000 Uani . . . . . .
C40 C 0.5334(4) 0.1419(3) 0.01103(13) 0.0341 1.0000 Uani . . . . . .
C41 C 0.4592(4) 0.1694(3) 0.04325(13) 0.0352 1.0000 Uani . . . . . .
C42 C 0.4851(3) 0.1799(3) 0.10016(13) 0.0310 1.0000 Uani . . . . . .
C43 C 0.4045(3) 0.2081(3) 0.13075(13) 0.0326 1.0000 Uani . . . . . .
C44 C 0.4741(3) 0.2202(3) 0.33727(13) 0.0283 1.0000 Uani . . . . . .
C45 C 0.5736(3) 0.1956(3) 0.36083(12) 0.0282 1.0000 Uani . . . . . .
C46 C 0.5775(3) 0.1874(3) 0.41615(13) 0.0301 1.0000 Uani . . . . . .
C47 C 0.6724(3) 0.1672(3) 0.44321(13) 0.0283 1.0000 Uani . . . . . .
C48 C 0.7644(3) 0.1546(3) 0.41598(13) 0.0304 1.0000 Uani . . . . . .
C49 C 0.7620(3) 0.1628(3) 0.36212(13) 0.0304 1.0000 Uani . . . . . .
C50 C 0.6662(3) 0.1827(3) 0.33322(12) 0.0272 1.0000 Uani . . . . . .
C51 C 0.5127(4) 0.1346(3) -0.04867(14) 0.0363 1.0000 Uani . . . . . .
C52 C 0.3931(4) 0.1617(3) -0.12199(14) 0.0380 1.0000 Uani . . . . . .
C53 C 0.2823(4) 0.1037(3) -0.15036(15) 0.0446 1.0000 Uani . . . . . .
C54 C 0.2550(4) 0.1105(3) -0.20460(16) 0.0477 1.0000 Uani . . . . . .
C55 C 0.3379(5) 0.1723(3) -0.22906(16) 0.0490 1.0000 Uani . . . . . .
C56 C 0.4489(5) 0.2300(4) -0.19954(17) 0.0564 1.0000 Uani . . . . . .
C57 C 0.4773(5) 0.2256(3) -0.14535(16) 0.0502 1.0000 Uani . . . . . .
C58 C 0.6754(3) 0.1541(3) 0.50096(13) 0.0320 1.0000 Uani . . . . . .
C59 C 0.5756(4) 0.1624(3) 0.57600(13) 0.0331 1.0000 Uani . . . . . .
C60 C 0.6627(4) 0.2227(3) 0.61836(14) 0.0375 1.0000 Uani . . . . . .
C61 C 0.6440(4) 0.2084(4) 0.67049(15) 0.0498 1.0000 Uani . . . . . .
C62 C 0.5467(5) 0.1375(4) 0.67984(16) 0.0543 1.0000 Uani . . . . . .
C63 C 0.4608(4) 0.0793(4) 0.63770(18) 0.0518 1.0000 Uani . . . . . .
C64 C 0.4754(4) 0.0920(3) 0.58489(16) 0.0418 1.0000 Uani . . . . . .
C65 C 0.6342(5) 0.4186(3) 0.2667(2) 0.0611 1.0000 Uani . . . . . .
C66 C 0.4623(6) -0.0076(3) 0.1947(2) 0.0687 1.0000 Uani . . . . . .
C67 C 0.5017(4) 0.3822(3) 0.49025(14) 0.0356 1.0000 Uani . . . . . .
C68 C 0.3832(4) 0.3080(3) 0.47745(14) 0.0394 1.0000 Uani . . . . . .
C69 C 0.3426(4) 0.2728(3) 0.52564(14) 0.0372 1.0000 Uani . . . . . .
C70 C 0.4044(4) 0.3057(3) 0.57709(14) 0.0357 1.0000 Uani . . . . . .
C71 C 0.5153(4) 0.3797(3) 0.58500(14) 0.0356 1.0000 Uani . . . . . .
C72 C 0.5647(4) 0.4166(3) 0.54192(15) 0.0372 1.0000 Uani . . . . . .
C73 C -0.0029(6) 0.1254(5) 0.0066(2) 0.0718 1.0000 Uani . . . . . .
C74 C 0.1072(6) 0.2068(5) 0.0120(2) 0.0692 1.0000 Uani . . . . . .
C75 C 0.1348(5) 0.2244(4) -0.0423(2) 0.0699 1.0000 Uani . . . . . .
C76 C 0.0738(5) 0.1763(4) -0.0910(2) 0.0531 1.0000 Uani . . . . . .
C77 C -0.0243(6) 0.0986(5) -0.0895(2) 0.0766 1.0000 Uani . . . . . .
C78 C -0.0679(6) 0.0728(5) -0.0430(2) 0.0736 1.0000 Uani . . . . . .
N1 N 0.1024(3) 0.3361(2) 0.30399(10) 0.0255 1.0000 Uani . . . . . .
N2 N 0.0662(3) 0.3309(2) 0.20002(10) 0.0277 1.0000 Uani . . . . . .
N3 N 0.4166(3) 0.2217(2) 0.18305(10) 0.0288 1.0000 Uani . . . . . .
N4 N 0.4560(3) 0.2316(2) 0.28713(10) 0.0256 1.0000 Uani . . . . . .
N5 N 0.5604(4) 0.4288(3) 0.44784(13) 0.0440 1.0000 Uani . . . . . .
N6 N 0.2257(3) 0.1953(3) 0.52008(14) 0.0449 1.0000 Uani . . . . . .
N7 N 0.5780(3) 0.4196(3) 0.63930(13) 0.0413 1.0000 Uani . . . . . .
N8 N -0.0489(6) 0.0955(4) 0.0542(2) 0.0791 1.0000 Uani . . . . . .
N10 N -0.0898(6) 0.0391(5) -0.1399(2) 0.0995 1.0000 Uani . . . . . .
O1 O -0.1017(2) 0.38680(18) 0.31174(8) 0.0289 1.0000 Uani . . . . . .
O2 O -0.1425(2) 0.37689(18) 0.20613(8) 0.0284 1.0000 Uani . . . . . .
O3 O -0.1055(2) 0.3707(2) 0.56094(9) 0.0344 1.0000 Uani . . . . . .
O4 O 0.0672(2) 0.3407(2) 0.54933(9) 0.0358 1.0000 Uani . . . . . .
O5 O -0.2741(3) 0.3620(2) -0.04778(10) 0.0494 1.0000 Uani . . . . . .
O6 O -0.0946(3) 0.3375(2) -0.03968(9) 0.0466 1.0000 Uani . . . . . .
O7 O -0.1226(2) 0.22759(18) 0.24926(9) 0.0303 1.0000 Uani . . . . . .
O8 O 0.0725(2) 0.49133(18) 0.26281(9) 0.0322 1.0000 Uani . . . . . .
O9 O 0.6228(2) 0.17501(19) 0.17657(9) 0.0323 1.0000 Uani . . . . . .
O10 O 0.6672(2) 0.19045(18) 0.28153(8) 0.0283 1.0000 Uani . . . . . .
O11 O 0.5766(3) 0.1122(2) -0.07783(10) 0.0419 1.0000 Uani . . . . . .
O12 O 0.4146(3) 0.1577(2) -0.06661(9) 0.0422 1.0000 Uani . . . . . .
O13 O 0.7471(3) 0.1260(2) 0.52494(9) 0.0384 1.0000 Uani . . . . . .
O14 O 0.5868(2) 0.1767(2) 0.52268(9) 0.0366 1.0000 Uani . . . . . .
O15 O 0.6416(2) 0.33587(19) 0.23633(9) 0.0321 1.0000 Uani . . . . . .
O16 O 0.4529(2) 0.07072(19) 0.22877(10) 0.0366 1.0000 Uani . . . . . .
O17 O 0.6578(3) 0.4938(3) 0.46084(12) 0.0492 1.0000 Uani . . . . . .
O18 O 0.5087(4) 0.4040(2) 0.40090(11) 0.0647 1.0000 Uani . . . . . .
O19 O 0.3261(3) 0.2753(2) 0.43081(10) 0.0497 1.0000 Uani . . . . . .
O20 O 0.1455(3) 0.1891(3) 0.48350(13) 0.0589 1.0000 Uani . . . . . .
O21 O 0.2137(3) 0.1428(3) 0.55352(14) 0.0607 1.0000 Uani . . . . . .
O22 O 0.6791(3) 0.4790(2) 0.64596(11) 0.0516 1.0000 Uani . . . . . .
O23 O 0.5252(3) 0.3921(3) 0.67771(11) 0.0569 1.0000 Uani . . . . . .
O24 O -0.1463(5) 0.0264(4) 0.0478(2) 0.0960 1.0000 Uani . . . . . .
O25 O 0.0089(6) 0.1342(4) 0.09709(19) 0.1145 1.0000 Uani . . . . . .
O26 O 0.1784(4) 0.2619(4) 0.05449(13) 0.0857 1.0000 Uani . . . . . .
O27 O 0.2701(5) 0.3351(4) -0.0828(2) 0.1112 1.0000 Uani . . . . . .
O28 O 0.3357(7) 0.3262(5) -0.0014(3) 0.1589 0.5000 Uani . . . . . .
O29 O 0.2187(7) 0.3919(5) -0.0140(3) 0.0978 0.5000 Uani . . . . . .
O30 O -0.0424(6) 0.0549(5) -0.1820(2) 0.1347 1.0000 Uani . . . . . .
O31 O -0.1893(5) -0.0283(5) -0.1393(3) 0.1306 1.0000 Uani . . . . . .
H21 H -0.2186 0.4245 0.3836 0.0347 1.0000 Uiso R . . . . .
H31 H -0.1872 0.4164 0.4740 0.0337 1.0000 Uiso R . . . . .
H51 H 0.1031 0.3394 0.4570 0.0342 1.0000 Uiso R . . . . .
H71 H 0.1681 0.3235 0.3750 0.0320 1.0000 Uiso R . . . . .
H101 H 0.2236 0.2702 0.1494 0.0403 1.0000 Uiso R . . . . .
H131 H 0.3017 0.2951 0.3379 0.0329 1.0000 Uiso R . . . . .
H141 H 0.0948 0.3224 0.1263 0.0361 1.0000 Uiso R . . . . .
H161 H -0.0159 0.3368 0.0497 0.0415 1.0000 Uiso R . . . . .
H181 H -0.3268 0.3903 0.0488 0.0420 1.0000 Uiso R . . . . .
H191 H -0.3069 0.4020 0.1416 0.0404 1.0000 Uiso R . . . . .
H231 H 0.2490 0.4114 0.6225 0.0443 1.0000 Uiso R . . . . .
H241 H 0.2843 0.3646 0.7061 0.0517 1.0000 Uiso R . . . . .
H251 H 0.1368 0.2448 0.7334 0.0554 1.0000 Uiso R . . . . .
H261 H -0.0463 0.1674 0.6772 0.0521 1.0000 Uiso R . . . . .
H271 H -0.0816 0.2092 0.5923 0.0432 1.0000 Uiso R . . . . .
H301 H -0.2442 0.2037 -0.1138 0.0563 1.0000 Uiso R . . . . .
H311 H -0.2258 0.1743 -0.2044 0.0641 1.0000 Uiso R . . . . .
H321 H -0.0726 0.2761 -0.2393 0.0593 1.0000 Uiso R . . . . .
H331 H 0.0679 0.4080 -0.1841 0.0600 1.0000 Uiso R . . . . .
H341 H 0.0546 0.4366 -0.0926 0.0547 1.0000 Uiso R . . . . .
H381 H 0.7279 0.1204 0.1052 0.0409 1.0000 Uiso R . . . . .
H391 H 0.6821 0.1018 0.0136 0.0429 1.0000 Uiso R . . . . .
H411 H 0.3914 0.1814 0.0274 0.0430 1.0000 Uiso R . . . . .
H431 H 0.3387 0.2180 0.1112 0.0386 1.0000 Uiso R . . . . .
H441 H 0.4184 0.2300 0.3592 0.0340 1.0000 Uiso R . . . . .
H461 H 0.5179 0.1982 0.4344 0.0360 1.0000 Uiso R . . . . .
H481 H 0.8289 0.1402 0.4353 0.0368 1.0000 Uiso R . . . . .
H491 H 0.8245 0.1561 0.3451 0.0366 1.0000 Uiso R . . . . .
H531 H 0.2276 0.0609 -0.1331 0.0540 1.0000 Uiso R . . . . .
H541 H 0.1788 0.0722 -0.2239 0.0568 1.0000 Uiso R . . . . .
H551 H 0.3200 0.1756 -0.2660 0.0590 1.0000 Uiso R . . . . .
H561 H 0.5040 0.2720 -0.2161 0.0679 1.0000 Uiso R . . . . .
H571 H 0.5523 0.2657 -0.1250 0.0608 1.0000 Uiso R . . . . .
H601 H 0.7305 0.2705 0.6118 0.0450 1.0000 Uiso R . . . . .
H611 H 0.6993 0.2499 0.6998 0.0601 1.0000 Uiso R . . . . .
H621 H 0.5370 0.1280 0.7150 0.0655 1.0000 Uiso R . . . . .
H631 H 0.3934 0.0320 0.6444 0.0623 1.0000 Uiso R . . . . .
H641 H 0.4178 0.0540 0.5561 0.0500 1.0000 Uiso R . . . . .
H701 H 0.3741 0.2780 0.6063 0.0425 1.0000 Uiso R . . . . .
H721 H 0.6379 0.4640 0.5479 0.0447 1.0000 Uiso R . . . . .
H761 H 0.0968 0.1948 -0.1221 0.0638 1.0000 Uiso R . . . . .
H781 H -0.1434 0.0193 -0.0461 0.0880 1.0000 Uiso R . . . . .
N90 N 0.2212(6) 0.3174(5) -0.0441(2) 0.0982 0.5000 Uani . . . . . .
N9 N 0.2388(6) 0.3000(5) -0.0415(2) 0.0982 0.5000 Uani . . . . . .
H662 H 0.4134 -0.0667 0.2038 0.1063 1.0000 Uiso R . . . . .
H353 H -0.0713 0.1498 0.1922 0.0865 1.0000 Uiso R . . . . .
H361 H 0.1011 0.5508 0.3408 0.0737 1.0000 Uiso R . . . . .
H652 H 0.7111 0.4686 0.2719 0.0946 1.0000 Uiso R . . . . .
H362 H -0.0078 0.5669 0.3053 0.0736 1.0000 Uiso R . . . . .
H363 H 0.1288 0.6268 0.3007 0.0736 1.0000 Uiso R . . . . .
H352 H -0.1870 0.0896 0.2154 0.0868 1.0000 Uiso R . . . . .
H651 H 0.6118 0.4033 0.3009 0.0945 1.0000 Uiso R . . . . .
H653 H 0.5733 0.4369 0.2466 0.0948 1.0000 Uiso R . . . . .
H661 H 0.4341 -0.0064 0.1576 0.1066 1.0000 Uiso R . . . . .
H351 H -0.0570 0.1203 0.2503 0.0870 1.0000 Uiso R . . . . .
H663 H 0.5445 -0.0053 0.1982 0.1064 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 . N1 . 2.001(3) yes
Al1 . N2 . 1.985(3) yes
Al1 . O1 . 1.807(2) yes
Al1 . O2 . 1.849(3) yes
Al1 . O7 . 1.941(3) yes
Al1 . O8 . 1.915(3) yes
Al2 . N3 . 1.998(3) yes
Al2 . N4 . 1.972(3) yes
Al2 . O9 . 1.792(2) yes
Al2 . O10 . 1.843(3) yes
Al2 . O15 . 1.945(3) yes
Al2 . O16 . 1.927(3) yes
C1 . C2 . 1.415(5) yes
C1 . C6 . 1.411(5) yes
C1 . O1 . 1.319(4) yes
C2 . C3 . 1.372(5) yes
C2 . H21 . 0.940 no
C3 . C4 . 1.400(5) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.374(5) yes
C4 . C21 . 1.482(4) yes
C5 . C6 . 1.415(4) yes
C5 . H51 . 0.933 no
C6 . C7 . 1.437(5) yes
C7 . N1 . 1.298(4) yes
C7 . H71 . 0.927 no
C8 . C9 . 1.400(4) yes
C8 . C13 . 1.396(5) yes
C8 . N1 . 1.412(4) yes
C9 . C10 . 1.404(5) yes
C9 . N2 . 1.415(5) yes
C10 . C11 . 1.384(5) yes
C10 . H101 . 0.937 no
C11 . C12 . 1.412(4) yes
C11 . N3 . 1.415(4) yes
C12 . C13 . 1.376(5) yes
C12 . N4 . 1.421(4) yes
C13 . H131 . 0.939 no
C14 . C15 . 1.430(5) yes
C14 . N2 . 1.300(4) yes
C14 . H141 . 0.940 no
C15 . C16 . 1.413(4) yes
C15 . C20 . 1.411(5) yes
C16 . C17 . 1.375(5) yes
C16 . H161 . 0.927 no
C17 . C18 . 1.399(5) yes
C17 . C28 . 1.487(5) yes
C18 . C19 . 1.378(5) yes
C18 . H181 . 0.934 no
C19 . C20 . 1.406(5) yes
C19 . H191 . 0.945 no
C20 . O2 . 1.329(4) yes
C21 . O3 . 1.210(4) yes
C21 . O4 . 1.361(5) yes
C22 . C23 . 1.387(6) yes
C22 . C27 . 1.382(6) yes
C22 . O4 . 1.399(4) yes
C23 . C24 . 1.397(6) yes
C23 . H231 . 0.928 no
C24 . C25 . 1.381(7) yes
C24 . H241 . 0.925 no
C25 . C26 . 1.383(6) yes
C25 . H251 . 0.935 no
C26 . C27 . 1.381(5) yes
C26 . H261 . 0.943 no
C27 . H271 . 0.942 no
C28 . O5 . 1.201(5) yes
C28 . O6 . 1.355(5) yes
C29 . C30 . 1.376(6) yes
C29 . C34 . 1.377(6) yes
C29 . O6 . 1.410(4) yes
C30 . C31 . 1.388(5) yes
C30 . H301 . 0.937 no
C31 . C32 . 1.383(6) yes
C31 . H311 . 0.928 no
C32 . C33 . 1.373(6) yes
C32 . H321 . 0.926 no
C33 . C34 . 1.389(5) yes
C33 . H331 . 0.931 no
C34 . H341 . 0.934 no
C35 . O7 . 1.431(5) yes
C35 . H353 . 0.981 no
C35 . H352 . 0.979 no
C35 . H351 . 0.997 no
C36 . O8 . 1.464(5) yes
C36 . H361 . 0.972 no
C36 . H362 . 0.974 no
C36 . H363 . 0.978 no
C37 . C38 . 1.409(5) yes
C37 . C42 . 1.420(5) yes
C37 . O9 . 1.316(4) yes
C38 . C39 . 1.365(5) yes
C38 . H381 . 0.926 no
C39 . C40 . 1.395(6) yes
C39 . H391 . 0.933 no
C40 . C41 . 1.384(5) yes
C40 . C51 . 1.484(5) yes
C41 . C42 . 1.414(5) yes
C41 . H411 . 0.937 no
C42 . C43 . 1.425(5) yes
C43 . N3 . 1.296(4) yes
C43 . H431 . 0.937 no
C44 . C45 . 1.433(5) yes
C44 . N4 . 1.301(4) yes
C44 . H441 . 0.941 no
C45 . C46 . 1.413(5) yes
C45 . C50 . 1.411(5) yes
C46 . C47 . 1.384(5) yes
C46 . H461 . 0.929 no
C47 . C48 . 1.399(5) yes
C47 . C58 . 1.492(5) yes
C48 . C49 . 1.377(5) yes
C48 . H481 . 0.958 no
C49 . C50 . 1.412(5) yes
C49 . H491 . 0.920 no
C50 . O10 . 1.324(4) yes
C51 . O11 . 1.205(5) yes
C51 . O12 . 1.362(5) yes
C52 . C53 . 1.377(6) yes
C52 . C57 . 1.382(6) yes
C52 . O12 . 1.405(4) yes
C53 . C54 . 1.395(6) yes
C53 . H531 . 0.940 no
C54 . C55 . 1.375(7) yes
C54 . H541 . 0.940 no
C55 . C56 . 1.388(7) yes
C55 . H551 . 0.943 no
C56 . C57 . 1.386(6) yes
C56 . H561 . 0.925 no
C57 . H571 . 0.946 no
C58 . O13 . 1.202(5) yes
C58 . O14 . 1.351(5) yes
C59 . C60 . 1.398(5) yes
C59 . C64 . 1.372(6) yes
C59 . O14 . 1.401(4) yes
C60 . C61 . 1.388(5) yes
C60 . H601 . 0.934 no
C61 . C62 . 1.359(6) yes
C61 . H611 . 0.942 no
C62 . C63 . 1.377(7) yes
C62 . H621 . 0.929 no
C63 . C64 . 1.390(6) yes
C63 . H631 . 0.930 no
C64 . H641 . 0.928 no
C65 . O15 . 1.420(5) yes
C65 . H652 . 0.959 no
C65 . H651 . 0.964 no
C65 . H653 . 0.966 no
C66 . O16 . 1.419(5) yes
C66 . H662 . 0.963 no
C66 . H661 . 0.963 no
C66 . H663 . 0.955 no
C67 . C68 . 1.457(6) yes
C67 . C72 . 1.378(5) yes
C67 . N5 . 1.465(5) yes
C68 . C69 . 1.452(6) yes
C68 . O19 . 1.248(5) yes
C69 . C70 . 1.368(5) yes
C69 . N6 . 1.472(6) yes
C70 . C71 . 1.396(6) yes
C70 . H701 . 0.939 no
C71 . C72 . 1.380(5) yes
C71 . N7 . 1.443(5) yes
C72 . H721 . 0.911 no
C73 . C74 . 1.452(9) yes
C73 . C78 . 1.396(8) yes
C73 . N8 . 1.434(7) yes
C74 . C75 . 1.477(8) yes
C74 . O26 . 1.299(7) yes
C75 . C76 . 1.347(7) yes
C75 . N90 . 1.454(8) yes
C75 . N9 . 1.377(8) yes
C76 . C77 . 1.364(8) yes
C76 . H761 . 0.906 no
C77 . C78 . 1.380(9) yes
C77 . N10 . 1.443(8) yes
C78 . H781 . 0.979 no
N5 . O17 . 1.227(5) yes
N5 . O18 . 1.226(5) yes
N6 . O20 . 1.220(5) yes
N6 . O21 . 1.213(5) yes
N7 . O22 . 1.220(5) yes
N7 . O23 . 1.250(5) yes
N8 . O24 . 1.258(7) yes
N8 . O25 . 1.187(7) yes
N10 . O30 . 1.268(7) yes
N10 . O31 . 1.285(8) yes
O27 . N90 . 1.200(7) yes
O27 . N9 . 1.260(7) yes
O28 . N9 . 1.359(8) yes
O29 . N90 . 1.292(8) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Al1 . N2 . 81.39(12) yes
N1 . Al1 . O1 . 93.41(11) yes
N2 . Al1 . O1 . 174.79(13) yes
N1 . Al1 . O2 . 174.08(12) yes
N2 . Al1 . O2 . 93.07(11) yes
O1 . Al1 . O2 . 92.13(11) yes
N1 . Al1 . O7 . 87.97(12) yes
N2 . Al1 . O7 . 90.47(12) yes
O1 . Al1 . O7 . 89.44(12) yes
O2 . Al1 . O7 . 90.01(12) yes
N1 . Al1 . O8 . 90.42(12) yes
N2 . Al1 . O8 . 87.96(12) yes
O1 . Al1 . O8 . 91.99(12) yes
O2 . Al1 . O8 . 91.46(12) yes
O7 . Al1 . O8 . 177.91(13) yes
N3 . Al2 . N4 . 81.60(12) yes
N3 . Al2 . O9 . 93.41(12) yes
N4 . Al2 . O9 . 174.98(13) yes
N3 . Al2 . O10 . 174.44(12) yes
N4 . Al2 . O10 . 93.21(11) yes
O9 . Al2 . O10 . 91.80(11) yes
N3 . Al2 . O15 . 88.32(13) yes
N4 . Al2 . O15 . 90.90(12) yes
O9 . Al2 . O15 . 89.54(12) yes
O10 . Al2 . O15 . 89.80(12) yes
N3 . Al2 . O16 . 91.10(13) yes
N4 . Al2 . O16 . 86.66(12) yes
O9 . Al2 . O16 . 92.87(13) yes
O10 . Al2 . O16 . 90.56(12) yes
O15 . Al2 . O16 . 177.55(12) yes
C2 . C1 . C6 . 118.4(3) yes
C2 . C1 . O1 . 118.3(3) yes
C6 . C1 . O1 . 123.3(3) yes
C1 . C2 . C3 . 120.5(3) yes
C1 . C2 . H21 . 118.9 no
C3 . C2 . H21 . 120.6 no
C2 . C3 . C4 . 121.4(3) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 119.1(3) yes
C3 . C4 . C21 . 118.0(3) yes
C5 . C4 . C21 . 122.8(3) yes
C4 . C5 . C6 . 120.9(3) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C1 . 119.6(3) yes
C5 . C6 . C7 . 116.7(3) yes
C1 . C6 . C7 . 123.7(3) yes
C6 . C7 . N1 . 124.6(3) yes
C6 . C7 . H71 . 116.1 no
N1 . C7 . H71 . 119.2 no
C9 . C8 . C13 . 119.8(3) yes
C9 . C8 . N1 . 115.2(3) yes
C13 . C8 . N1 . 124.9(3) yes
C8 . C9 . C10 . 120.9(3) yes
C8 . C9 . N2 . 115.0(3) yes
C10 . C9 . N2 . 124.1(3) yes
C9 . C10 . C11 . 118.9(3) yes
C9 . C10 . H101 . 120.5 no
C11 . C10 . H101 . 120.6 no
C10 . C11 . C12 . 119.8(3) yes
C10 . C11 . N3 . 124.9(3) yes
C12 . C11 . N3 . 115.3(3) yes
C11 . C12 . C13 . 121.3(3) yes
C11 . C12 . N4 . 114.0(3) yes
C13 . C12 . N4 . 124.7(3) yes
C8 . C13 . C12 . 119.2(3) yes
C8 . C13 . H131 . 120.0 no
C12 . C13 . H131 . 120.8 no
C15 . C14 . N2 . 124.9(3) yes
C15 . C14 . H141 . 117.6 no
N2 . C14 . H141 . 117.5 no
C14 . C15 . C16 . 115.8(3) yes
C14 . C15 . C20 . 124.5(3) yes
C16 . C15 . C20 . 119.6(3) yes
C15 . C16 . C17 . 121.1(3) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 119.2(3) yes
C16 . C17 . C28 . 121.4(3) yes
C18 . C17 . C28 . 119.4(3) yes
C17 . C18 . C19 . 120.7(3) yes
C17 . C18 . H181 . 119.4 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 121.2(3) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 119.4 no
C15 . C20 . C19 . 118.2(3) yes
C15 . C20 . O2 . 122.3(3) yes
C19 . C20 . O2 . 119.6(3) yes
C4 . C21 . O3 . 124.6(3) yes
C4 . C21 . O4 . 111.5(3) yes
O3 . C21 . O4 . 123.9(3) yes
C23 . C22 . C27 . 121.7(3) yes
C23 . C22 . O4 . 116.3(4) yes
C27 . C22 . O4 . 121.7(3) yes
C22 . C23 . C24 . 118.3(4) yes
C22 . C23 . H231 . 120.4 no
C24 . C23 . H231 . 121.3 no
C23 . C24 . C25 . 120.5(4) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 119.9(4) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 120.8(4) yes
C25 . C26 . H261 . 119.1 no
C27 . C26 . H261 . 120.1 no
C22 . C27 . C26 . 118.8(4) yes
C22 . C27 . H271 . 120.4 no
C26 . C27 . H271 . 120.8 no
C17 . C28 . O5 . 125.4(4) yes
C17 . C28 . O6 . 110.5(3) yes
O5 . C28 . O6 . 124.2(3) yes
C30 . C29 . C34 . 122.8(3) yes
C30 . C29 . O6 . 120.1(4) yes
C34 . C29 . O6 . 116.9(3) yes
C29 . C30 . C31 . 117.8(4) yes
C29 . C30 . H301 . 121.1 no
C31 . C30 . H301 . 121.1 no
C30 . C31 . C32 . 120.5(4) yes
C30 . C31 . H311 . 119.2 no
C32 . C31 . H311 . 120.2 no
C31 . C32 . C33 . 120.4(4) yes
C31 . C32 . H321 . 118.9 no
C33 . C32 . H321 . 120.7 no
C32 . C33 . C34 . 120.0(4) yes
C32 . C33 . H331 . 120.3 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C29 . 118.4(4) yes
C33 . C34 . H341 . 121.0 no
C29 . C34 . H341 . 120.6 no
O7 . C35 . H353 . 112.3 no
O7 . C35 . H352 . 112.1 no
H353 . C35 . H352 . 108.6 no
O7 . C35 . H351 . 110.6 no
H353 . C35 . H351 . 106.8 no
H352 . C35 . H351 . 106.1 no
O8 . C36 . H361 . 109.5 no
O8 . C36 . H362 . 108.2 no
H361 . C36 . H362 . 109.3 no
O8 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 110.1 no
H362 . C36 . H363 . 110.0 no
C38 . C37 . C42 . 118.6(3) yes
C38 . C37 . O9 . 118.4(3) yes
C42 . C37 . O9 . 123.0(3) yes
C37 . C38 . C39 . 120.9(4) yes
C37 . C38 . H381 . 118.8 no
C39 . C38 . H381 . 120.3 no
C38 . C39 . C40 . 121.2(3) yes
C38 . C39 . H391 . 118.6 no
C40 . C39 . H391 . 120.3 no
C39 . C40 . C41 . 119.5(3) yes
C39 . C40 . C51 . 118.2(3) yes
C41 . C40 . C51 . 122.2(4) yes
C40 . C41 . C42 . 120.6(4) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.5 no
C37 . C42 . C41 . 119.1(3) yes
C37 . C42 . C43 . 123.4(3) yes
C41 . C42 . C43 . 117.5(3) yes
C42 . C43 . N3 . 124.9(3) yes
C42 . C43 . H431 . 116.8 no
N3 . C43 . H431 . 118.3 no
C45 . C44 . N4 . 124.2(3) yes
C45 . C44 . H441 . 118.8 no
N4 . C44 . H441 . 117.0 no
C44 . C45 . C46 . 115.4(3) yes
C44 . C45 . C50 . 124.7(3) yes
C46 . C45 . C50 . 119.9(3) yes
C45 . C46 . C47 . 119.9(3) yes
C45 . C46 . H461 . 119.4 no
C47 . C46 . H461 . 120.6 no
C46 . C47 . C48 . 120.3(3) yes
C46 . C47 . C58 . 120.8(3) yes
C48 . C47 . C58 . 118.9(3) yes
C47 . C48 . C49 . 120.4(3) yes
C47 . C48 . H481 . 119.0 no
C49 . C48 . H481 . 120.5 no
C48 . C49 . C50 . 120.7(3) yes
C48 . C49 . H491 . 119.3 no
C50 . C49 . H491 . 120.0 no
C49 . C50 . C45 . 118.7(3) yes
C49 . C50 . O10 . 119.1(3) yes
C45 . C50 . O10 . 122.2(3) yes
C40 . C51 . O11 . 123.9(4) yes
C40 . C51 . O12 . 112.2(3) yes
O11 . C51 . O12 . 123.9(3) yes
C53 . C52 . C57 . 122.5(4) yes
C53 . C52 . O12 . 116.8(4) yes
C57 . C52 . O12 . 120.6(4) yes
C52 . C53 . C54 . 118.3(4) yes
C52 . C53 . H531 . 120.0 no
C54 . C53 . H531 . 121.8 no
C53 . C54 . C55 . 120.5(4) yes
C53 . C54 . H541 . 118.6 no
C55 . C54 . H541 . 120.9 no
C54 . C55 . C56 . 120.1(4) yes
C54 . C55 . H551 . 120.4 no
C56 . C55 . H551 . 119.5 no
C55 . C56 . C57 . 120.4(4) yes
C55 . C56 . H561 . 119.8 no
C57 . C56 . H561 . 119.8 no
C56 . C57 . C52 . 118.3(4) yes
C56 . C57 . H571 . 120.6 no
C52 . C57 . H571 . 121.2 no
C47 . C58 . O13 . 124.1(3) yes
C47 . C58 . O14 . 111.6(3) yes
O13 . C58 . O14 . 124.3(3) yes
C60 . C59 . C64 . 122.2(3) yes
C60 . C59 . O14 . 119.4(3) yes
C64 . C59 . O14 . 118.3(3) yes
C59 . C60 . C61 . 117.0(4) yes
C59 . C60 . H601 . 121.3 no
C61 . C60 . H601 . 121.6 no
C60 . C61 . C62 . 121.4(4) yes
C60 . C61 . H611 . 118.7 no
C62 . C61 . H611 . 119.8 no
C61 . C62 . C63 . 120.8(4) yes
C61 . C62 . H621 . 120.1 no
C63 . C62 . H621 . 119.1 no
C62 . C63 . C64 . 119.5(4) yes
C62 . C63 . H631 . 120.5 no
C64 . C63 . H631 . 120.0 no
C63 . C64 . C59 . 119.0(4) yes
C63 . C64 . H641 . 120.6 no
C59 . C64 . H641 . 120.4 no
O15 . C65 . H652 . 109.6 no
O15 . C65 . H651 . 107.9 no
H652 . C65 . H651 . 110.7 no
O15 . C65 . H653 . 108.0 no
H652 . C65 . H653 . 109.8 no
H651 . C65 . H653 . 110.8 no
O16 . C66 . H662 . 111.0 no
O16 . C66 . H661 . 110.1 no
H662 . C66 . H661 . 107.7 no
O16 . C66 . H663 . 110.2 no
H662 . C66 . H663 . 108.8 no
H661 . C66 . H663 . 108.9 no
C68 . C67 . C72 . 123.9(4) yes
C68 . C67 . N5 . 121.0(3) yes
C72 . C67 . N5 . 115.0(4) yes
C67 . C68 . C69 . 111.4(3) yes
C67 . C68 . O19 . 124.5(4) yes
C69 . C68 . O19 . 124.0(4) yes
C68 . C69 . C70 . 125.3(4) yes
C68 . C69 . N6 . 118.8(3) yes
C70 . C69 . N6 . 115.9(4) yes
C69 . C70 . C71 . 118.5(4) yes
C69 . C70 . H701 . 120.8 no
C71 . C70 . H701 . 120.7 no
C70 . C71 . C72 . 121.2(3) yes
C70 . C71 . N7 . 119.3(3) yes
C72 . C71 . N7 . 119.5(4) yes
C71 . C72 . C67 . 119.6(4) yes
C71 . C72 . H721 . 119.7 no
C67 . C72 . H721 . 120.6 no
C74 . C73 . C78 . 123.6(5) yes
C74 . C73 . N8 . 119.4(5) yes
C78 . C73 . N8 . 117.0(6) yes
C73 . C74 . C75 . 109.3(5) yes
C73 . C74 . O26 . 131.2(5) yes
C75 . C74 . O26 . 119.5(6) yes
C74 . C75 . C76 . 128.9(6) yes
C74 . C75 . N90 . 115.3(5) yes
C76 . C75 . N90 . 114.1(5) yes
C74 . C75 . N9 . 113.8(5) yes
C76 . C75 . N9 . 117.3(5) yes
C75 . C76 . C77 . 115.1(5) yes
C75 . C76 . H761 . 121.9 no
C77 . C76 . H761 . 123.1 no
C76 . C77 . C78 . 124.6(6) yes
C76 . C77 . N10 . 118.7(6) yes
C78 . C77 . N10 . 116.7(7) yes
C73 . C78 . C77 . 118.3(6) yes
C73 . C78 . H781 . 122.7 no
C77 . C78 . H781 . 119.0 no
C8 . N1 . Al1 . 113.9(2) yes
C8 . N1 . C7 . 121.7(3) yes
Al1 . N1 . C7 . 124.3(2) yes
C9 . N2 . Al1 . 114.4(2) yes
C9 . N2 . C14 . 120.8(3) yes
Al1 . N2 . C14 . 124.7(3) yes
C11 . N3 . Al2 . 113.7(2) yes
C11 . N3 . C43 . 122.1(3) yes
Al2 . N3 . C43 . 124.1(3) yes
C12 . N4 . Al2 . 115.1(2) yes
C12 . N4 . C44 . 120.1(3) yes
Al2 . N4 . C44 . 124.6(3) yes
C67 . N5 . O17 . 118.7(3) yes
C67 . N5 . O18 . 119.1(4) yes
O17 . N5 . O18 . 122.2(4) yes
C69 . N6 . O20 . 118.8(4) yes
C69 . N6 . O21 . 117.6(4) yes
O20 . N6 . O21 . 123.6(4) yes
C71 . N7 . O22 . 119.1(3) yes
C71 . N7 . O23 . 118.1(4) yes
O22 . N7 . O23 . 122.7(3) yes
C73 . N8 . O24 . 117.5(6) yes
C73 . N8 . O25 . 118.7(6) yes
O24 . N8 . O25 . 123.8(6) yes
C77 . N10 . O30 . 117.2(7) yes
C77 . N10 . O31 . 118.9(6) yes
O30 . N10 . O31 . 123.8(6) yes
C1 . O1 . Al1 . 130.7(2) yes
C20 . O2 . Al1 . 130.2(2) yes
C22 . O4 . C21 . 118.6(3) yes
C29 . O6 . C28 . 119.6(3) yes
C35 . O7 . Al1 . 133.8(3) yes
C36 . O8 . Al1 . 123.7(2) yes
C37 . O9 . Al2 . 130.8(2) yes
C50 . O10 . Al2 . 129.3(2) yes
C52 . O12 . C51 . 117.0(3) yes
C59 . O14 . C58 . 117.3(3) yes
C65 . O15 . Al2 . 132.0(3) yes
C66 . O16 . Al2 . 125.7(3) yes
C75 . N90 . O29 . 120.4(6) yes
C75 . N90 . O27 . 122.4(5) yes
O29 . N90 . O27 . 113.2(7) yes
C75 . N9 . O28 . 123.1(6) yes
C75 . N9 . O27 . 124.0(5) yes
O28 . N9 . O27 . 110.1(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H31 . O17 1_455 133.65(10) 0.928 2.484 3.196(6) yes
C7 . H71 . O19 . 176.31(11) 0.927 2.557 3.483(6) yes
C10 . H101 . O26 . 177.39(13) 0.937 2.374 3.311(6) yes
C13 . H131 . O19 . 167.47(12) 0.939 2.397 3.320(6) yes
C14 . H141 . O26 . 163.89(14) 0.940 2.385 3.298(6) yes
C27 . H271 . O13 1_455 173.24(11) 0.942 2.378 3.316(6) yes
C30 . H301 . O11 1_455 172.17(14) 0.937 2.458 3.389(6) yes
C43 . H431 . O26 . 172.95(15) 0.937 2.552 3.483(6) yes
C44 . H441 . O19 . 164.77(11) 0.941 2.355 3.273(6) yes
C57 . H571 . O5 1_655 164.33(12) 0.946 2.578 3.497(6) yes
C66 . H661 . O11 2_655 129.84(17) 0.963 2.384 3.090(6) yes

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 375 104 ' '
2 0.500 0.500 0.000 329 100 ' '
_platon_squeeze_details          
;
;


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 14/06/13 at 15:40:28
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE N(90,X'S) N(9,X'S) 
RIDE O(28,X'S) O(29,X'S) 
RIDE N(90,U'S) N(9,U'S) 
RIDE O(28,U'S) O(29,U'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 353,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 652,X'S) H   ( 651,X'S) H   ( 653,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) H   ( 663,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 14/06/13 at 15:40:28
#
#LIST     16                                                                    
PLANAR 0.010000  O(27) O(28) N(9) C(75) 
PLANAR 0.010000  O(27) O(29) N(90) C(75) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 981332'
#######################################################################
#
#                 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_1

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.3142(15)
_cell_length_b                   11.3130(17)
_cell_length_c                   11.6842(19)
_cell_angle_alpha                74.397(7)
_cell_angle_beta                 88.276(7)
_cell_angle_gamma                70.465(6)
_cell_volume                     1115.1(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C40 H54 Al2 N6 O20 
# Dc =      1.48 Fooo =    522.00 Mu =      1.54 M =    496.43
# Found Formula = C40 H54 Al2 N6 O20 
# Dc =      1.48 FOOO =    522.00 Mu =      1.54 M =    496.43

_chemical_formula_sum            'C40 H54 Al2 N6 O20'
_chemical_formula_moiety         'C34 H30 Al2 N4 O8, 6(C H4 O), 2(N O3)'
_chemical_compound_source        ?
_chemical_formula_weight         992.86


_cell_measurement_reflns_used    2154
_cell_measurement_theta_min      3
_cell_measurement_theta_max      24
_cell_measurement_temperature    100

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    0.154

# Sheldrick geometric approximatio 0.98 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            15596
_reflns_number_total             4085
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4085 
# Theoretical number of reflections is about 8370 


_diffrn_reflns_theta_min         1.814
_diffrn_reflns_theta_max         25.571
_diffrn_measured_fraction_theta_max 0.975

_diffrn_reflns_theta_full        25.059
_diffrn_measured_fraction_theta_full 0.981


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -12
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              14


_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.59
_refine_diff_density_max         0.98


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_number_parameters     307
_oxford_refine_ls_R_factor_ref   0.0643
_refine_ls_wR_factor_ref         0.0652
_refine_ls_goodness_of_fit_ref   1.1292
_refine_ls_shift/su_max          0.0002538
_refine_ls_shift/su_mean         0.0000219


# The values computed from all data 
_oxford_reflns_number_all        4074
_refine_ls_R_factor_all          0.1132
_refine_ls_wR_factor_all         0.1191

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2511
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_gt          0.0652

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.378 0.346 0.170 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Al1 Al 0.84912(13) 0.72275(12) 0.91294(12) 0.0139 1.0000 Uani . . . . . .
C1 C 0.7543(5) 0.5992(4) 0.7610(4) 0.0169 1.0000 Uani . . . . . .
C2 C 0.7954(5) 0.5044(4) 0.6968(4) 0.0195 1.0000 Uani . . . . . .
C3 C 0.6881(5) 0.4813(4) 0.6374(4) 0.0215 1.0000 Uani . . . . . .
C4 C 0.5322(5) 0.5499(4) 0.6382(4) 0.0228 1.0000 Uani . . . . . .
C5 C 0.4890(5) 0.6427(4) 0.6998(4) 0.0200 1.0000 Uani . . . . . .
C6 C 0.5956(5) 0.6711(4) 0.7602(4) 0.0157 1.0000 Uani . . . . . .
C7 C 0.5403(5) 0.7713(4) 0.8193(4) 0.0159 1.0000 Uani . . . . . .
C8 C 0.5547(4) 0.9083(4) 0.9359(4) 0.0140 1.0000 Uani . . . . . .
C9 C 0.6538(4) 0.9229(3) 1.0151(4) 0.0125 1.0000 Uani . . . . . .
C10 C 0.4022(4) 0.9878(4) 0.9193(4) 0.0159 1.0000 Uani . . . . . .
C11 C 0.9146(4) 0.8633(4) 1.0723(4) 0.0156 1.0000 Uani . . . . . .
C12 C 1.0755(4) 0.7959(4) 1.0735(4) 0.0151 1.0000 Uani . . . . . .
C13 C 1.1728(5) 0.8321(4) 1.1365(4) 0.0179 1.0000 Uani . . . . . .
C14 C 1.3282(5) 0.7758(4) 1.1411(4) 0.0206 1.0000 Uani . . . . . .
C15 C 1.3909(5) 0.6794(4) 1.0816(4) 0.0199 1.0000 Uani . . . . . .
C16 C 1.2994(4) 0.6423(4) 1.0194(4) 0.0170 1.0000 Uani . . . . . .
C17 C 1.1398(4) 0.6983(4) 1.0135(4) 0.0146 1.0000 Uani . . . . . .
C18 C 0.2832(7) 1.3233(6) 0.6751(6) 0.0510 1.0000 Uani . . . . . .
C20 C 0.5845(6) 1.0823(5) 0.5955(5) 0.0408 1.0000 Uani . . . . . .
N1 N 0.6231(3) 0.8094(3) 0.8778(3) 0.0133 1.0000 Uani . . . . . .
N2 N 0.8088(4) 0.8434(3) 1.0186(3) 0.0141 1.0000 Uani . . . . . .
N3 N 1.1717(4) 0.9449(4) 0.6687(4) 0.0270 1.0000 Uani . . . . . .
O1 O 0.8614(3) 0.6184(3) 0.8167(3) 0.0196 1.0000 Uani . . . . . .
O2 O 1.0548(3) 0.6594(3) 0.9524(3) 0.0166 1.0000 Uani . . . . . .
O3 O 0.8740(3) 0.8607(3) 0.7865(3) 0.0212 1.0000 Uani . . . . . .
O4 O 0.8114(3) 0.5940(3) 1.0449(3) 0.0170 1.0000 Uani . . . . . .
O5 O 1.1367(4) 0.9130(3) 0.7713(3) 0.0308 1.0000 Uani . . . . . .
O6 O 1.1340(4) 0.9023(4) 0.5885(3) 0.0417 1.0000 Uani . . . . . .
O7 O 1.2517(4) 1.0182(3) 0.6405(3) 0.0348 1.0000 Uani . . . . . .
O8 O 0.6866(4) 0.9566(4) 0.5980(3) 0.0414 1.0000 Uani . . . . . .
O9 O 0.1920(5) 1.4095(4) 0.7293(3) 0.0495 1.0000 Uani . . . . . .
O10 O 1.1207(6) 0.6565(4) 0.5954(4) 0.0748 1.0000 Uani . . . . . .
C19 C 0.9990(8) 0.6984(8) 0.5118(7) 0.0698 1.0000 Uani . . . . . .
H21 H 0.8980 0.4577 0.6961 0.0229 1.0000 Uiso R . . . . .
H31 H 0.7190 0.4182 0.5958 0.0258 1.0000 Uiso R . . . . .
H41 H 0.4596 0.5322 0.5984 0.0265 1.0000 Uiso R . . . . .
H51 H 0.3852 0.6884 0.7012 0.0248 1.0000 Uiso R . . . . .
H71 H 0.4351 0.8120 0.8141 0.0188 1.0000 Uiso R . . . . .
H101 H 0.3382 0.9786 0.8656 0.0187 1.0000 Uiso R . . . . .
H111 H 0.8849 0.9265 1.1140 0.0187 1.0000 Uiso R . . . . .
H131 H 1.1298 0.8951 1.1762 0.0205 1.0000 Uiso R . . . . .
H141 H 1.3918 0.7998 1.1838 0.0249 1.0000 Uiso R . . . . .
H151 H 1.4956 0.6403 1.0844 0.0239 1.0000 Uiso R . . . . .
H161 H 1.3426 0.5803 0.9787 0.0199 1.0000 Uiso R . . . . .
H202 H 0.5268 1.0759 0.6657 0.0619 1.0000 Uiso R . . . . .
H201 H 0.5159 1.1172 0.5257 0.0620 1.0000 Uiso R . . . . .
H203 H 0.6447 1.1370 0.5969 0.0622 1.0000 Uiso R . . . . .
H181 H 0.2498 1.3504 0.5912 0.0792 1.0000 Uiso R . . . . .
H183 H 0.2759 1.2376 0.7116 0.0792 1.0000 Uiso R . . . . .
H182 H 0.3883 1.3198 0.6837 0.0794 1.0000 Uiso R . . . . .
H33 H 0.8192 0.8968 0.7245 0.0318 1.0000 Uiso R . . . . .
H43 H 0.8529 0.5186 1.0443 0.0251 1.0000 Uiso R . . . . .
H42 H 0.8117 0.6006 1.1133 0.0253 1.0000 Uiso R . . . . .
H32 H 0.9590 0.8665 0.7837 0.0322 1.0000 Uiso R . . . . .
H91 H 0.1808 1.4819 0.6821 0.0749 1.0000 Uiso R . . . . .
H102 H 1.1241 0.7210 0.6125 0.1138 1.0000 Uiso R . . . . .
H81 H 0.7274 0.9758 0.5334 0.0644 1.0000 Uiso R . . . . .
H192 H 1.0106 0.7680 0.4432 0.1115 1.0000 Uiso R . . . . .
H191 H 0.9030 0.7325 0.5494 0.1112 1.0000 Uiso R . . . . .
H193 H 0.9958 0.6238 0.4837 0.1114 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 . N1 . 2.004(3) yes
Al1 . N2 . 2.015(3) yes
Al1 . O1 . 1.813(3) yes
Al1 . O2 . 1.831(3) yes
Al1 . O3 . 1.911(3) yes
Al1 . O4 . 1.930(3) yes
C1 . C2 . 1.414(5) yes
C1 . C6 . 1.428(5) yes
C1 . O1 . 1.314(5) yes
C2 . C3 . 1.364(6) yes
C2 . H21 . 0.925 no
C3 . C4 . 1.400(6) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.373(6) yes
C4 . H41 . 0.935 no
C5 . C6 . 1.402(6) yes
C5 . H51 . 0.934 no
C6 . C7 . 1.426(5) yes
C7 . N1 . 1.289(5) yes
C7 . H71 . 0.928 no
C8 . C9 . 1.405(6) yes
C8 . C10 . 1.390(5) yes
C8 . N1 . 1.423(5) yes
C9 . C10 2_677 1.385(5) yes
C9 . N2 . 1.418(5) yes
C10 . H101 . 0.927 no
C11 . C12 . 1.435(5) yes
C11 . N2 . 1.296(5) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.407(6) yes
C12 . C17 . 1.421(5) yes
C13 . C14 . 1.368(6) yes
C13 . H131 . 0.928 no
C14 . C15 . 1.404(6) yes
C14 . H141 . 0.934 no
C15 . C16 . 1.368(6) yes
C15 . H151 . 0.924 no
C16 . C17 . 1.404(5) yes
C16 . H161 . 0.927 no
C17 . O2 . 1.328(5) yes
C18 . O9 . 1.348(7) yes
C18 . H181 . 0.973 no
C18 . H183 . 0.973 no
C18 . H182 . 0.974 no
C20 . O8 . 1.415(7) yes
C20 . H202 . 0.967 no
C20 . H201 . 0.959 no
C20 . H203 . 0.967 no
N3 . O5 . 1.223(5) yes
N3 . O6 . 1.269(5) yes
N3 . O7 . 1.266(5) yes
O3 . H33 . 0.822 no
O3 . H32 . 0.815 no
O4 . H43 . 0.812 no
O4 . H42 . 0.822 no
O8 . H81 . 0.843 no
O9 . H91 . 0.830 no
O10 . C19 . 1.387(8) yes
O10 . H102 . 0.817 no
C19 . H192 . 0.993 no
C19 . H191 . 0.989 no
C19 . H193 . 0.993 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Al1 . N2 . 80.88(14) yes
N1 . Al1 . O1 . 92.61(14) yes
N2 . Al1 . O1 . 173.29(14) yes
N1 . Al1 . O2 . 173.23(15) yes
N2 . Al1 . O2 . 92.61(13) yes
O1 . Al1 . O2 . 93.95(13) yes
N1 . Al1 . O3 . 87.67(14) yes
N2 . Al1 . O3 . 88.05(14) yes
O1 . Al1 . O3 . 93.35(14) yes
O2 . Al1 . O3 . 90.24(14) yes
N1 . Al1 . O4 . 89.09(13) yes
N2 . Al1 . O4 . 88.21(14) yes
O1 . Al1 . O4 . 90.05(14) yes
O2 . Al1 . O4 . 92.61(13) yes
O3 . Al1 . O4 . 175.40(14) yes
C2 . C1 . C6 . 117.3(4) yes
C2 . C1 . O1 . 119.5(4) yes
C6 . C1 . O1 . 123.2(4) yes
C1 . C2 . C3 . 121.6(4) yes
C1 . C2 . H21 . 118.0 no
C3 . C2 . H21 . 120.4 no
C2 . C3 . C4 . 121.3(4) yes
C2 . C3 . H31 . 119.4 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 118.4(4) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 122.2(4) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 119.0 no
C1 . C6 . C5 . 119.2(4) yes
C1 . C6 . C7 . 122.5(4) yes
C5 . C6 . C7 . 118.2(4) yes
C6 . C7 . N1 . 125.8(4) yes
C6 . C7 . H71 . 116.1 no
N1 . C7 . H71 . 118.2 no
C9 . C8 . C10 . 119.9(4) yes
C9 . C8 . N1 . 115.0(3) yes
C10 . C8 . N1 . 125.1(4) yes
C8 . C9 . C10 2_677 119.9(4) yes
C8 . C9 . N2 . 115.0(3) yes
C10 2_677 C9 . N2 . 125.1(4) yes
C8 . C10 . C9 2_677 120.2(4) yes
C8 . C10 . H101 . 119.2 no
C9 2_677 C10 . H101 . 120.6 no
C12 . C11 . N2 . 125.4(4) yes
C12 . C11 . H111 . 116.6 no
N2 . C11 . H111 . 118.0 no
C11 . C12 . C13 . 117.0(4) yes
C11 . C12 . C17 . 123.7(4) yes
C13 . C12 . C17 . 119.3(4) yes
C12 . C13 . C14 . 121.6(4) yes
C12 . C13 . H131 . 118.7 no
C14 . C13 . H131 . 119.6 no
C13 . C14 . C15 . 118.7(4) yes
C13 . C14 . H141 . 121.0 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 121.1(4) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 119.4 no
C15 . C16 . C17 . 121.3(4) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 118.6 no
C12 . C17 . C16 . 117.9(4) yes
C12 . C17 . O2 . 122.6(4) yes
C16 . C17 . O2 . 119.5(4) yes
O9 . C18 . H181 . 109.2 no
O9 . C18 . H183 . 109.1 no
H181 . C18 . H183 . 109.2 no
O9 . C18 . H182 . 109.6 no
H181 . C18 . H182 . 109.8 no
H183 . C18 . H182 . 109.8 no
O8 . C20 . H202 . 108.9 no
O8 . C20 . H201 . 110.3 no
H202 . C20 . H201 . 109.6 no
O8 . C20 . H203 . 107.7 no
H202 . C20 . H203 . 109.2 no
H201 . C20 . H203 . 111.1 no
C8 . N1 . Al1 . 114.5(3) yes
C8 . N1 . C7 . 120.8(3) yes
Al1 . N1 . C7 . 124.2(3) yes
C9 . N2 . Al1 . 114.4(3) yes
C9 . N2 . C11 . 120.6(3) yes
Al1 . N2 . C11 . 124.2(3) yes
O5 . N3 . O6 . 121.3(4) yes
O5 . N3 . O7 . 120.7(4) yes
O6 . N3 . O7 . 117.9(4) yes
C1 . O1 . Al1 . 131.0(3) yes
C17 . O2 . Al1 . 130.8(3) yes
Al1 . O3 . H33 . 125.2 no
Al1 . O3 . H32 . 115.8 no
H33 . O3 . H32 . 115.6 no
Al1 . O4 . H43 . 115.5 no
Al1 . O4 . H42 . 121.2 no
H43 . O4 . H42 . 110.5 no
C20 . O8 . H81 . 99.1 no
C18 . O9 . H91 . 104.4 no
C19 . O10 . H102 . 107.0 no
O10 . C19 . H192 . 109.8 no
O10 . C19 . H191 . 109.0 no
H192 . C19 . H191 . 109.8 no
O10 . C19 . H193 . 109.6 no
H192 . C19 . H193 . 109.6 no
H191 . C19 . H193 . 109.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O5 2_777 168.10(12) 0.933 2.487 3.406(7) yes
O3 . H33 . O8 . 171.22(15) 0.822 1.784 2.599(7) yes
O4 . H43 . O2 2_767 177.83(12) 0.812 1.897 2.708(7) yes
O4 . H42 . O9 2_677 170.96(15) 0.822 1.812 2.627(7) yes
O3 . H32 . O5 . 169.58(13) 0.815 1.887 2.693(7) yes
O9 . H91 . O10 1_465 167.8(2) 0.830 1.860 2.677(7) yes
O10 . H102 . O6 . 158.68(17) 0.817 2.027 2.804(7) yes
O8 . H81 . N3 2_776 174.27(12) 0.843 2.560 3.400(7) yes
O8 . H81 . O6 2_776 149.62(13) 0.843 2.370 3.127(7) yes
O8 . H81 . O7 2_776 150.68(14) 0.843 2.020 2.786(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 22/07/11 at 15:27:52
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 183,X'S) H   ( 182,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) H   ( 203,X'S) 
RIDE O   (  3,X'S) H   ( 32,X'S) H   ( 33,X'S) 
RIDE O   (  4,X'S) H   ( 42,X'S) H   ( 43,X'S) 
RIDE O   (  8,X'S) H   ( 81,X'S) 
RIDE O   (  9,X'S) H   ( 91,X'S) 
RIDE O   ( 10,X'S) H   (102,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) H   ( 193,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 22/07/11 at 15:27:52
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 0 0 x .
0 3 0 x .
_database_code_depnum_ccdc_archive 'CCDC 981333'
