# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WeeCa10
_database_code_depnum_ccdc_archive 'CCDC 1989167'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;TU Munich
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H43 Al I2 N2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C26 H43 Al I2 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         664.40
_chemical_compound_source        'see text'

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'
I I -0.4742 1.8119 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   10.145(2)
_cell_length_b                   17.053(4)
_cell_length_c                   17.044(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.029(8)
_cell_angle_gamma                90
_cell_volume                     2883.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9326
_cell_measurement_theta_min      2.3748
_cell_measurement_theta_max      25.3751
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.085
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    2.227
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           7 s per frame
dx                                  34 mm
9999 frames measured in 99 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            80760
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5252
# number of observed reflections (> n sig(I))
_reflns_number_gt                4915
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0152P)²+2.6497P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5252
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0385
_refine_ls_wR_factor_gt          0.0367
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.057

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I Uani 0.39051(2) 0.70900(2) 0.09746(2) 1.000 0.0177(1) d . . .
I2 I Uani 0.12581(2) 0.53487(2) 0.11222(2) 1.000 0.0186(1) d . . .
Al1 Al Uani 0.34085(5) 0.59970(3) 0.19337(3) 1.000 0.0116(2) d . . .
N1 N Uani 0.43118(15) 0.70941(9) 0.33448(9) 1.000 0.0130(4) d . . .
N2 N Uani 0.21388(15) 0.70660(8) 0.30683(9) 1.000 0.0124(4) d . . .
C1 C Uani 0.47543(18) 0.51751(10) 0.23678(10) 1.000 0.0116(5) d . . .
C2 C Uani 0.59611(18) 0.50118(10) 0.21053(10) 1.000 0.0126(5) d . . .
C3 C Uani 0.69656(18) 0.45544(11) 0.25740(11) 1.000 0.0145(5) d . . .
C4 C Uani 0.68246(18) 0.42271(10) 0.33000(11) 1.000 0.0137(5) d . . .
C5 C Uani 0.55980(18) 0.43329(10) 0.35277(11) 1.000 0.0137(5) d . . .
C6 C Uani 0.45677(18) 0.47901(10) 0.30719(11) 1.000 0.0125(5) d . . .
C7 C Uani 0.61838(18) 0.53117(11) 0.13016(11) 1.000 0.0144(5) d . . .
C8 C Uani 0.6504(2) 0.46470(12) 0.07681(12) 1.000 0.0229(6) d . . .
C9 C Uani 0.7278(2) 0.59390(12) 0.14081(12) 1.000 0.0210(6) d . . .
C10 C Uani 0.80010(19) 0.37743(11) 0.38009(11) 1.000 0.0174(5) d . . .
C11 C Uani 0.7646(2) 0.32597(12) 0.44562(12) 1.000 0.0206(6) d . . .
C12 C Uani 0.9139(2) 0.43399(13) 0.41664(13) 1.000 0.0253(6) d . . .
C13 C Uani 0.32135(18) 0.48155(11) 0.33250(11) 1.000 0.0140(5) d . . .
C14 C Uani 0.3316(2) 0.50690(13) 0.41954(12) 1.000 0.0235(6) d . . .
C15 C Uani 0.2489(2) 0.40256(12) 0.31631(14) 1.000 0.0247(6) d . . .
C16 C Uani 0.32394(18) 0.67391(10) 0.28647(10) 1.000 0.0121(5) d . . .
C17 C Uani 0.38849(19) 0.76466(11) 0.38396(11) 1.000 0.0149(5) d . . .
C18 C Uani 0.25178(19) 0.76387(11) 0.36562(11) 1.000 0.0148(5) d . . .
C19 C Uani 0.57313(18) 0.69283(11) 0.32964(11) 1.000 0.0154(5) d . . .
C20 C Uani 0.6476(2) 0.64724(12) 0.40217(12) 1.000 0.0209(6) d . . .
C21 C Uani 0.6464(2) 0.76755(12) 0.31376(13) 1.000 0.0225(6) d . . .
C22 C Uani 0.4787(2) 0.81379(12) 0.44555(12) 1.000 0.0234(6) d . . .
C23 C Uani 0.1573(2) 0.81817(12) 0.39559(12) 1.000 0.0203(6) d . . .
C24 C Uani 0.07491(18) 0.67959(11) 0.27245(11) 1.000 0.0146(5) d . . .
C25 C Uani 0.0066(2) 0.64661(13) 0.33634(13) 1.000 0.0261(6) d . . .
C26 C Uani -0.0066(2) 0.74246(14) 0.22137(15) 1.000 0.0339(7) d . . .
H3 H Uiso 0.77750 0.44630 0.23911 1.000 0.0170 c RU . .
H5 H Uiso 0.54544 0.40892 0.40042 1.000 0.0160 c RU . .
H7 H Uiso 0.53237 0.55611 0.10179 1.000 0.0170 c RU . .
H8A H Uiso 0.57895 0.42510 0.07038 1.000 0.0340 c RU . .
H8B H Uiso 0.73671 0.44065 0.10177 1.000 0.0340 c RU . .
H8C H Uiso 0.65608 0.48576 0.02412 1.000 0.0340 c RU . .
H9A H Uiso 0.73505 0.61446 0.08817 1.000 0.0310 c RU . .
H9B H Uiso 0.81425 0.57090 0.16722 1.000 0.0310 c RU . .
H9C H Uiso 0.70456 0.63665 0.17388 1.000 0.0310 c RU . .
H10 H Uiso 0.83603 0.34210 0.34264 1.000 0.0210 c RU . .
H11A H Uiso 0.69025 0.29087 0.42222 1.000 0.0310 c RU . .
H11B H Uiso 0.73721 0.35912 0.48640 1.000 0.0310 c RU . .
H11C H Uiso 0.84338 0.29476 0.47044 1.000 0.0310 c RU . .
H12A H Uiso 0.94220 0.46356 0.37369 1.000 0.0380 c RU . .
H12B H Uiso 0.99051 0.40412 0.44667 1.000 0.0380 c RU . .
H12C H Uiso 0.88159 0.47046 0.45291 1.000 0.0380 c RU . .
H13 H Uiso 0.26453 0.52138 0.29788 1.000 0.0170 c RU . .
H14A H Uiso 0.37296 0.55901 0.42761 1.000 0.0350 c RU . .
H14B H Uiso 0.38719 0.46921 0.45537 1.000 0.0350 c RU . .
H14C H Uiso 0.24125 0.50875 0.43148 1.000 0.0350 c RU . .
H15A H Uiso 0.24105 0.38827 0.25983 1.000 0.0370 c RU . .
H15B H Uiso 0.15873 0.40666 0.32823 1.000 0.0370 c RU . .
H15C H Uiso 0.30055 0.36220 0.35050 1.000 0.0370 c RU . .
H19 H Uiso 0.56954 0.65813 0.28194 1.000 0.0180 c RU . .
H20A H Uiso 0.59628 0.59999 0.40922 1.000 0.0310 c RU . .
H20B H Uiso 0.65751 0.68015 0.45019 1.000 0.0310 c RU . .
H20C H Uiso 0.73688 0.63222 0.39385 1.000 0.0310 c RU . .
H21A H Uiso 0.72449 0.75378 0.29107 1.000 0.0340 c RU . .
H21B H Uiso 0.67672 0.79603 0.36424 1.000 0.0340 c RU . .
H21C H Uiso 0.58494 0.80078 0.27579 1.000 0.0340 c RU . .
H22A H Uiso 0.51688 0.85647 0.41887 1.000 0.0350 c RU . .
H22B H Uiso 0.55169 0.78122 0.47550 1.000 0.0350 c RU . .
H22C H Uiso 0.42644 0.83584 0.48261 1.000 0.0350 c RU . .
H23A H Uiso 0.11221 0.85198 0.35163 1.000 0.0300 c RU . .
H23B H Uiso 0.20818 0.85062 0.43898 1.000 0.0300 c RU . .
H23C H Uiso 0.08980 0.78746 0.41577 1.000 0.0300 c RU . .
H24 H Uiso 0.08349 0.63517 0.23554 1.000 0.0170 c RU . .
H25A H Uiso -0.07669 0.61980 0.31067 1.000 0.0390 c RU . .
H25B H Uiso -0.01476 0.68944 0.36995 1.000 0.0390 c RU . .
H25C H Uiso 0.06711 0.60925 0.36970 1.000 0.0390 c RU . .
H26A H Uiso 0.04184 0.76027 0.18054 1.000 0.0510 c RU . .
H26B H Uiso -0.02006 0.78683 0.25539 1.000 0.0510 c RU . .
H26C H Uiso -0.09431 0.72099 0.19511 1.000 0.0510 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5968(9) . . yes
I2 Al1 2.5762(8) . . yes
Al1 C1 1.9887(19) . . yes
Al1 C16 2.0645(18) . . yes
N1 C16 1.360(2) . . yes
N1 C17 1.392(2) . . yes
N1 C19 1.487(2) . . yes
N2 C16 1.356(2) . . yes
N2 C18 1.395(2) . . yes
N2 C24 1.483(2) . . yes
C1 C2 1.416(3) . . no
C1 C6 1.415(3) . . no
C2 C3 1.395(3) . . no
C2 C7 1.523(3) . . no
C3 C4 1.392(3) . . no
C4 C5 1.390(3) . . no
C4 C10 1.525(3) . . no
C5 C6 1.402(3) . . no
C6 C13 1.524(3) . . no
C7 C8 1.530(3) . . no
C7 C9 1.525(3) . . no
C10 C11 1.522(3) . . no
C10 C12 1.534(3) . . no
C13 C14 1.528(3) . . no
C13 C15 1.532(3) . . no
C17 C18 1.357(3) . . no
C17 C22 1.497(3) . . no
C18 C23 1.497(3) . . no
C19 C20 1.521(3) . . no
C19 C21 1.528(3) . . no
C24 C25 1.516(3) . . no
C24 C26 1.514(3) . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C7 H7 1.0000 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C19 H19 1.0000 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24 1.0000 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Al1 I2 102.93(2) . . . yes
I1 Al1 C1 122.13(6) . . . yes
I1 Al1 C16 95.85(5) . . . yes
I2 Al1 C1 109.65(6) . . . yes
I2 Al1 C16 118.62(6) . . . yes
C1 Al1 C16 107.86(7) . . . yes
C16 N1 C17 110.79(15) . . . yes
C16 N1 C19 123.01(15) . . . yes
C17 N1 C19 126.12(15) . . . yes
C16 N2 C18 110.69(15) . . . yes
C16 N2 C24 122.47(14) . . . yes
C18 N2 C24 126.76(15) . . . yes
Al1 C1 C2 126.36(13) . . . yes
Al1 C1 C6 116.09(13) . . . yes
C2 C1 C6 117.01(16) . . . no
C1 C2 C3 120.37(16) . . . no
C1 C2 C7 121.23(15) . . . no
C3 C2 C7 118.39(16) . . . no
C2 C3 C4 122.36(17) . . . no
C3 C4 C5 117.39(17) . . . no
C3 C4 C10 119.17(16) . . . no
C5 C4 C10 123.44(16) . . . no
C4 C5 C6 121.66(17) . . . no
C1 C6 C5 120.80(17) . . . no
C1 C6 C13 120.98(16) . . . no
C5 C6 C13 118.10(16) . . . no
C2 C7 C8 112.06(15) . . . no
C2 C7 C9 111.68(15) . . . no
C8 C7 C9 110.55(16) . . . no
C4 C10 C11 115.20(16) . . . no
C4 C10 C12 110.13(16) . . . no
C11 C10 C12 109.75(16) . . . no
C6 C13 C14 113.58(16) . . . no
C6 C13 C15 110.55(15) . . . no
C14 C13 C15 110.90(17) . . . no
Al1 C16 N1 123.45(13) . . . yes
Al1 C16 N2 130.79(13) . . . yes
N1 C16 N2 105.14(15) . . . yes
N1 C17 C18 106.61(16) . . . yes
N1 C17 C22 125.56(17) . . . yes
C18 C17 C22 127.83(18) . . . no
N2 C18 C17 106.74(16) . . . yes
N2 C18 C23 125.31(17) . . . yes
C17 C18 C23 127.71(17) . . . no
N1 C19 C20 112.02(15) . . . yes
N1 C19 C21 111.34(15) . . . yes
C20 C19 C21 113.12(16) . . . no
N2 C24 C25 111.77(15) . . . yes
N2 C24 C26 111.58(16) . . . yes
C25 C24 C26 113.54(17) . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C2 C7 H7 107.00 . . . no
C8 C7 H7 107.00 . . . no
C9 C7 H7 107.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C7 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C7 C9 H9A 109.00 . . . no
C7 C9 H9B 109.00 . . . no
C7 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C4 C10 H10 107.00 . . . no
C11 C10 H10 107.00 . . . no
C12 C10 H10 107.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C6 C13 H13 107.00 . . . no
C14 C13 H13 107.00 . . . no
C15 C13 H13 107.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
N1 C19 H19 107.00 . . . no
C20 C19 H19 107.00 . . . no
C21 C19 H19 107.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C18 C23 H23A 109.00 . . . no
C18 C23 H23B 109.00 . . . no
C18 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 110.00 . . . no
H23B C23 H23C 109.00 . . . no
N2 C24 H24 106.00 . . . no
C25 C24 H24 106.00 . . . no
C26 C24 H24 106.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no

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
I1 Al1 C1 C2 -12.04(18) . . . . no
I1 Al1 C1 C6 159.19(11) . . . . no
I2 Al1 C1 C2 108.28(15) . . . . no
I2 Al1 C1 C6 -80.50(13) . . . . no
C16 Al1 C1 C2 -121.23(15) . . . . no
C16 Al1 C1 C6 49.99(15) . . . . no
I1 Al1 C16 N1 -73.71(14) . . . . no
I1 Al1 C16 N2 95.91(16) . . . . no
I2 Al1 C16 N1 178.10(12) . . . . no
I2 Al1 C16 N2 -12.28(18) . . . . no
C1 Al1 C16 N1 52.78(16) . . . . no
C1 Al1 C16 N2 -137.60(16) . . . . no
C17 N1 C16 Al1 171.19(12) . . . . no
C17 N1 C16 N2 -0.69(19) . . . . no
C19 N1 C16 Al1 -5.7(2) . . . . no
C19 N1 C16 N2 -177.60(15) . . . . no
C16 N1 C17 C18 -0.6(2) . . . . no
C16 N1 C17 C22 178.77(17) . . . . no
C19 N1 C17 C18 176.21(16) . . . . no
C19 N1 C17 C22 -4.4(3) . . . . no
C16 N1 C19 C20 -109.30(19) . . . . no
C16 N1 C19 C21 122.91(18) . . . . no
C17 N1 C19 C20 74.3(2) . . . . no
C17 N1 C19 C21 -53.5(2) . . . . no
C18 N2 C16 Al1 -169.33(13) . . . . no
C18 N2 C16 N1 1.70(19) . . . . no
C24 N2 C16 Al1 13.8(2) . . . . no
C24 N2 C16 N1 -175.21(15) . . . . no
C16 N2 C18 C17 -2.1(2) . . . . no
C16 N2 C18 C23 172.66(17) . . . . no
C24 N2 C18 C17 174.64(16) . . . . no
C24 N2 C18 C23 -10.6(3) . . . . no
C16 N2 C24 C25 117.05(18) . . . . no
C16 N2 C24 C26 -114.61(19) . . . . no
C18 N2 C24 C25 -59.3(2) . . . . no
C18 N2 C24 C26 69.0(2) . . . . no
Al1 C1 C2 C3 164.77(14) . . . . no
Al1 C1 C2 C7 -16.7(2) . . . . no
C6 C1 C2 C3 -6.4(3) . . . . no
C6 C1 C2 C7 172.18(16) . . . . no
Al1 C1 C6 C5 -165.74(14) . . . . no
Al1 C1 C6 C13 18.4(2) . . . . no
C2 C1 C6 C5 6.3(3) . . . . no
C2 C1 C6 C13 -169.53(16) . . . . no
C1 C2 C3 C4 1.4(3) . . . . no
C7 C2 C3 C4 -177.16(17) . . . . no
C1 C2 C7 C8 -124.03(18) . . . . no
C1 C2 C7 C9 111.31(19) . . . . no
C3 C2 C7 C8 54.6(2) . . . . no
C3 C2 C7 C9 -70.1(2) . . . . no
C2 C3 C4 C5 3.7(3) . . . . no
C2 C3 C4 C10 -176.44(17) . . . . no
C3 C4 C5 C6 -3.8(3) . . . . no
C10 C4 C5 C6 176.39(17) . . . . no
C3 C4 C10 C11 -164.24(17) . . . . no
C3 C4 C10 C12 71.0(2) . . . . no
C5 C4 C10 C11 15.6(3) . . . . no
C5 C4 C10 C12 -109.2(2) . . . . no
C4 C5 C6 C1 -1.3(3) . . . . no
C4 C5 C6 C13 174.68(16) . . . . no
C1 C6 C13 C14 -128.80(18) . . . . no
C1 C6 C13 C15 105.80(19) . . . . no
C5 C6 C13 C14 55.2(2) . . . . no
C5 C6 C13 C15 -70.2(2) . . . . no
N1 C17 C18 N2 1.6(2) . . . . no
N1 C17 C18 C23 -173.02(18) . . . . no
C22 C17 C18 N2 -177.76(18) . . . . no
C22 C17 C18 C23 7.7(3) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7 H7 I1 1.0000 2.9700 3.783(2) 139.00 . yes
C24 H24 I2 1.0000 2.8100 3.795(2) 168.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_weeca17_0ma
_database_code_depnum_ccdc_archive 'CCDC 1989172'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;TU Munich
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C58 H100 Al2 N4 O1.79'
_chemical_formula_iupac          ?
_chemical_formula_weight         936.20
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   36.035(2)
_cell_length_b                   15.3951(8)
_cell_length_c                   21.8876(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.190(3)
_cell_angle_gamma                90
_cell_volume                     11771.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    103
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      2.3319
_cell_measurement_theta_max      25.3385
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear red'

_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.136
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4131
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           12 s per frame
dx                                  70 mm
1819 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      103
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            85121
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10794
# number of observed reflections (> n sig(I))
_reflns_number_gt                7965
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0689P)²+20.2325P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10794
_refine_ls_number_parameters     766
_refine_ls_number_restraints     516
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.060

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1A Al Uani 0.6214(6) 0.2711(17) 0.4883(13) 0.199(6) 0.0273(14) d UP A 1
Al1D Al Uani 0.62623(15) 0.2757(4) 0.4875(3) 0.801(6) 0.0287(6) d UP A 2
Al2A Al Uani 0.6161(4) 0.2351(12) 0.5910(8) 0.199(6) 0.0268(14) d UP A 1
Al2D Al Uani 0.62342(8) 0.2346(3) 0.5947(2) 0.801(6) 0.0256(5) d UP A 2
O1D O Uani 0.58635(17) 0.2507(5) 0.5243(3) 0.801(6) 0.0285(9) d UP A 2
O2D O Uani 0.65996(5) 0.25889(12) 0.55839(9) 0.801(6) 0.0316(7) d UP A 2
O3A O Uani 0.5912(8) 0.253(2) 0.5182(14) 0.199(6) 0.0280(14) d UP A 1
N1 N Uani 0.60747(6) 0.10730(12) 0.40561(9) 1.000 0.0328(6) d . . .
N2 N Uani 0.65820(6) 0.17152(12) 0.39287(9) 1.000 0.0312(6) d . . .
N4 N Uani 0.64862(5) 0.34873(13) 0.70942(10) 1.000 0.0327(7) d . . .
N5 N Uani 0.59939(5) 0.40843(12) 0.64783(10) 1.000 0.0323(6) d . . .
C1 C Uani 0.57508(8) 0.70621(17) 0.42132(16) 1.000 0.0524(10) d . . .
C2 C Uani 0.58977(8) 0.65461(16) 0.37233(14) 1.000 0.0452(9) d . . .
C3 C Uani 0.59931(7) 0.56190(15) 0.39579(12) 1.000 0.0335(8) d . . .
C4 C Uani 0.57391(7) 0.49336(15) 0.37872(12) 1.000 0.0343(8) d . . .
C5 C Uani 0.58291(6) 0.40976(14) 0.40223(11) 1.000 0.0303(7) d . . .
C6 C Uani 0.61855(6) 0.39101(14) 0.44407(11) 1.000 0.0288(7) d . . .
C7 C Uani 0.61841(6) 0.11732(14) 0.63188(11) 1.000 0.0274(7) d . . .
C8 C Uani 0.64761(6) 0.05450(14) 0.63854(11) 1.000 0.0297(7) d . . .
C9 C Uani 0.64001(7) -0.03291(15) 0.64700(12) 1.000 0.0346(8) d . . .
C10 C Uani 0.60401(7) -0.06199(15) 0.64944(13) 1.000 0.0362(8) d . . .
C11D C Uani 0.59593(8) -0.15898(16) 0.65299(15) 1.000 0.0495(9) d . . .
C12D C Uani 0.57478(9) -0.19298(18) 0.58828(17) 1.000 0.0608(13) d . . .
C13D C Uani 0.57427(9) -0.18123(18) 0.70229(17) 1.000 0.0603(11) d . . .
C14 C Uani 0.63430(7) 0.54435(15) 0.43673(12) 1.000 0.0329(8) d . . .
C15 C Uani 0.64456(6) 0.46098(15) 0.46070(12) 1.000 0.0314(7) d . . .
C16 C Uani 0.68363(7) 0.44817(17) 0.50578(13) 1.000 0.0405(9) d . . .
C17 C Uani 0.71566(8) 0.4925(3) 0.48282(18) 1.000 0.0718(15) d . . .
C18 C Uani 0.68367(8) 0.47891(19) 0.57101(14) 1.000 0.0528(10) d . . .
C19 C Uani 0.56229(10) 0.6611(2) 0.30777(16) 1.000 0.0638(11) d . . .
C20A C Uani 0.55544(19) 0.339(3) 0.3809(5) 0.415(9) 0.0362(17) d DUP B 3
C20D C Uani 0.55150(14) 0.3376(19) 0.3820(3) 0.585(9) 0.0353(12) d DUP B 4
C21A C Uani 0.5146(2) 0.3564(6) 0.3851(5) 0.415(9) 0.0475(19) d DUP B 3
C21D C Uani 0.51991(16) 0.3494(4) 0.4165(3) 0.585(9) 0.0401(16) d DUP B 4
C22A C Uani 0.5563(3) 0.3054(5) 0.3153(3) 0.415(9) 0.046(2) d DUP B 3
C22D C Uani 0.5352(2) 0.3384(4) 0.3104(2) 0.585(9) 0.0530(17) d DUP B 4
C23 C Uani 0.63006(6) 0.17759(14) 0.42423(11) 1.000 0.0284(7) d . . .
C24 C Uani 0.57455(7) 0.08719(16) 0.43300(13) 1.000 0.0379(8) d . . .
C25 C Uani 0.53664(8) 0.08714(19) 0.38357(15) 1.000 0.0527(10) d . . .
C26 C Uani 0.58134(8) 0.00394(17) 0.47189(13) 1.000 0.0446(9) d . . .
C27 C Uani 0.62113(8) 0.05835(17) 0.36177(12) 1.000 0.0412(9) d . . .
C28 C Uani 0.60215(10) -0.0217(2) 0.32917(17) 1.000 0.0694(12) d . . .
C29 C Uani 0.65309(8) 0.09846(17) 0.35433(12) 1.000 0.0399(8) d . . .
C30 C Uani 0.67888(10) 0.0716(2) 0.31325(15) 1.000 0.0608(11) d . . .
C31 C Uani 0.68860(8) 0.23799(16) 0.40066(13) 1.000 0.0408(9) d . . .
C32 C Uani 0.72863(8) 0.2000(2) 0.42188(15) 1.000 0.0542(10) d . . .
C33 C Uani 0.68347(10) 0.2939(2) 0.34266(18) 1.000 0.0751(14) d . . .
C34 C Uani 0.62148(6) 0.33574(14) 0.65560(11) 1.000 0.0292(7) d . . .
C35A C Uani 0.67941(18) 0.2840(11) 0.7318(3) 0.735(19) 0.0397(11) d DUP . 7
C35D C Uani 0.6801(5) 0.285(3) 0.7312(9) 0.265(19) 0.0435(17) d DUP . 8
C36A C Uani 0.71588(16) 0.3128(4) 0.7140(4) 0.735(19) 0.0455(16) d DUP . 7
C36D C Uani 0.7197(4) 0.3247(11) 0.7395(11) 0.265(19) 0.052(3) d DUP . 8
C37A C Uani 0.6845(2) 0.2583(6) 0.8004(3) 0.735(19) 0.0550(19) d DUP . 7
C37D C Uani 0.6736(5) 0.2370(13) 0.7885(8) 0.265(19) 0.055(3) d DUP . 8
C38 C Uani 0.64423(7) 0.42974(17) 0.73556(13) 1.000 0.0412(9) d . . .
C39 C Uani 0.66990(9) 0.4647(2) 0.79499(15) 1.000 0.0587(11) d . . .
C40 C Uani 0.61312(7) 0.46666(16) 0.69726(13) 1.000 0.0394(9) d . . .
C41 C Uani 0.59581(9) 0.55317(19) 0.70506(17) 1.000 0.0620(11) d . . .
C42 C Uani 0.56573(7) 0.41823(16) 0.59398(13) 1.000 0.0384(8) d . . .
C43 C Uani 0.56725(8) 0.50116(17) 0.55639(14) 1.000 0.0475(10) d . . .
C44 C Uani 0.52875(7) 0.40909(17) 0.61530(15) 1.000 0.0475(9) d . . .
C45 C Uani 0.58202(6) 0.08759(14) 0.63713(11) 1.000 0.0283(7) d . . .
C46 C Uani 0.54854(6) 0.15081(15) 0.63143(12) 1.000 0.0325(8) d . . .
C47 C Uani 0.51887(7) 0.14026(17) 0.56862(12) 1.000 0.0391(8) d . . .
C48 C Uani 0.53002(7) 0.14365(17) 0.68723(13) 1.000 0.0411(9) d . . .
C49 C Uani 0.57546(7) -0.00014(15) 0.64562(12) 1.000 0.0342(8) d . . .
C50 C Uani 0.68779(7) 0.08023(16) 0.63424(12) 1.000 0.0360(8) d . . .
C51 C Uani 0.69604(9) 0.0478(2) 0.57298(16) 1.000 0.0591(11) d . . .
C52 C Uani 0.71856(8) 0.0508(2) 0.69172(16) 1.000 0.0581(10) d . . .
C53D C Uani 0.68815(14) 0.3346(4) 1.1779(2) 0.784(4) 0.0854(10) d DUP . 6
C54D C Uani 0.70840(13) 0.2879(3) 1.1325(2) 0.784(4) 0.0822(9) d DUP . 6
C55D C Uani 0.68144(13) 0.2557(3) 1.0722(2) 0.784(4) 0.0805(9) d DUP . 6
C56D C Uani 0.70135(12) 0.2077(3) 1.0280(2) 0.784(4) 0.0796(9) d DUP . 6
C57D C Uani 0.67413(13) 0.1730(3) 0.9715(2) 0.784(4) 0.0797(9) d DUP . 6
C58D C Uani 0.69461(14) 0.1173(3) 0.9317(2) 0.784(4) 0.0809(10) d DUP . 6
C53A C Uani 0.7074(4) 0.3564(11) 1.1858(6) 0.216(4) 0.0832(11) d DUP . 5
C54A C Uani 0.6825(3) 0.3025(10) 1.1313(6) 0.216(4) 0.0817(9) d DUP . 5
C55A C Uani 0.7042(3) 0.2671(10) 1.0855(6) 0.216(4) 0.0809(9) d DUP . 5
C56A C Uani 0.6804(3) 0.2088(10) 1.0340(6) 0.216(4) 0.0801(9) d DUP . 5
C57A C Uani 0.7016(3) 0.1807(10) 0.9876(6) 0.216(4) 0.0800(9) d DUP . 5
C58A C Uani 0.6765(4) 0.1237(11) 0.9361(6) 0.216(4) 0.0808(11) d DUP . 5
H1A H Uiso 0.57137 0.76704 0.40802 1.000 0.0790 c RU . .
H1B H Uiso 0.59380 0.70294 0.46215 1.000 0.0790 c RU . .
H1C H Uiso 0.55066 0.68173 0.42520 1.000 0.0790 c RU . .
H2 H Uiso 0.61432 0.68231 0.36910 1.000 0.0540 c RU . .
H4 H Uiso 0.54978 0.50361 0.35030 1.000 0.0410 c RU . .
H9 H Uiso 0.66020 -0.07389 0.65123 1.000 0.0410 c RU . .
H11D H Uiso 0.62118 -0.18943 0.66507 1.000 0.0590 c RU . .
H12A H Uiso 0.54993 -0.16384 0.57482 1.000 0.0910 c RU . .
H12B H Uiso 0.57082 -0.25574 0.59073 1.000 0.0910 c RU . .
H12C H Uiso 0.59001 -0.18119 0.55775 1.000 0.0910 c RU . .
H13A H Uiso 0.54912 -0.15307 0.69140 1.000 0.0900 c RU . .
H13B H Uiso 0.58876 -0.16068 0.74364 1.000 0.0900 c RU . .
H13C H Uiso 0.57095 -0.24433 0.70365 1.000 0.0900 c RU . .
H14 H Uiso 0.65205 0.59052 0.44907 1.000 0.0390 c RU . .
H16 H Uiso 0.68911 0.38442 0.50831 1.000 0.0490 c RU . .
H17A H Uiso 0.71594 0.47033 0.44097 1.000 0.1080 c RU . .
H17B H Uiso 0.74031 0.48027 0.51232 1.000 0.1080 c RU . .
H17C H Uiso 0.71127 0.55537 0.48046 1.000 0.1080 c RU . .
H18A H Uiso 0.67685 0.54063 0.56960 1.000 0.0790 c RU . .
H18B H Uiso 0.70922 0.47078 0.59891 1.000 0.0790 c RU . .
H18C H Uiso 0.66496 0.44535 0.58704 1.000 0.0790 c RU . .
H19A H Uiso 0.56010 0.72195 0.29409 1.000 0.0950 c RU . .
H19B H Uiso 0.53708 0.63950 0.30995 1.000 0.0950 c RU . .
H19C H Uiso 0.57196 0.62622 0.27756 1.000 0.0950 c RU . .
H20A H Uiso 0.56465 0.28945 0.41033 0.415(9) 0.0440 c RUP B 3
H20D H Uiso 0.56382 0.27988 0.39404 0.585(9) 0.0430 c RUP B 4
H21A H Uiso 0.50340 0.40255 0.35546 0.415(9) 0.0710 c RUP B 3
H21B H Uiso 0.51466 0.37458 0.42810 0.415(9) 0.0710 c RUP B 3
H21C H Uiso 0.49929 0.30335 0.37463 0.415(9) 0.0710 c RUP B 3
H21D H Uiso 0.50848 0.40714 0.40728 0.585(9) 0.0600 c RUP B 4
H21E H Uiso 0.53072 0.34358 0.46195 0.585(9) 0.0600 c RUP B 4
H21F H Uiso 0.50019 0.30493 0.40237 0.585(9) 0.0600 c RUP B 4
H22A H Uiso 0.53800 0.25755 0.30349 0.415(9) 0.0700 c RUP B 3
H22B H Uiso 0.58211 0.28456 0.31599 0.415(9) 0.0700 c RUP B 3
H22C H Uiso 0.54938 0.35253 0.28458 0.415(9) 0.0700 c RUP B 3
H22D H Uiso 0.55617 0.33400 0.28936 0.585(9) 0.0790 c RUP B 4
H22E H Uiso 0.52117 0.39274 0.29800 0.585(9) 0.0790 c RUP B 4
H22F H Uiso 0.51777 0.28910 0.29817 0.585(9) 0.0790 c RUP B 4
H24 H Uiso 0.57310 0.13540 0.46295 1.000 0.0460 c RU . .
H25A H Uiso 0.53493 0.13925 0.35731 1.000 0.0790 c RU . .
H25B H Uiso 0.51551 0.08684 0.40448 1.000 0.0790 c RU . .
H25C H Uiso 0.53506 0.03530 0.35707 1.000 0.0790 c RU . .
H26A H Uiso 0.58148 -0.04578 0.44400 1.000 0.0670 c RU . .
H26B H Uiso 0.56084 -0.00346 0.49376 1.000 0.0670 c RU . .
H26C H Uiso 0.60604 0.00755 0.50292 1.000 0.0670 c RU . .
H28A H Uiso 0.57597 -0.00762 0.30594 1.000 0.1040 c RU . .
H28B H Uiso 0.60147 -0.06667 0.36056 1.000 0.1040 c RU . .
H28C H Uiso 0.61664 -0.04301 0.29974 1.000 0.1040 c RU . .
H30A H Uiso 0.66605 0.02731 0.28326 1.000 0.0910 c RU . .
H30B H Uiso 0.70268 0.04766 0.33953 1.000 0.0910 c RU . .
H30C H Uiso 0.68474 0.12221 0.29014 1.000 0.0910 c RU . .
H31 H Uiso 0.68527 0.27720 0.43534 1.000 0.0490 c RU . .
H32A H Uiso 0.73407 0.16463 0.38790 1.000 0.0810 c RU . .
H32B H Uiso 0.73028 0.16373 0.45923 1.000 0.0810 c RU . .
H32C H Uiso 0.74735 0.24727 0.43221 1.000 0.0810 c RU . .
H33A H Uiso 0.68723 0.25854 0.30743 1.000 0.1130 c RU . .
H33B H Uiso 0.70227 0.34114 0.35084 1.000 0.1130 c RU . .
H33C H Uiso 0.65758 0.31837 0.33199 1.000 0.1130 c RU . .
H35A H Uiso 0.67084 0.23008 0.70682 0.735(19) 0.0480 c RUP . 7
H35D H Uiso 0.67730 0.24036 0.69697 0.265(19) 0.0520 c RUP . 8
H36A H Uiso 0.71046 0.32172 0.66830 0.735(19) 0.0690 c RUP . 7
H36B H Uiso 0.73557 0.26792 0.72648 0.735(19) 0.0690 c RUP . 7
H36C H Uiso 0.72502 0.36726 0.73566 0.735(19) 0.0690 c RUP . 7
H36D H Uiso 0.73880 0.27846 0.74328 0.265(19) 0.0770 c RUP . 8
H36E H Uiso 0.72570 0.36053 0.77769 0.265(19) 0.0770 c RUP . 8
H36F H Uiso 0.72005 0.36100 0.70285 0.265(19) 0.0770 c RUP . 8
H37A H Uiso 0.65936 0.24684 0.80847 0.735(19) 0.0830 c RUP . 7
H37B H Uiso 0.69703 0.30570 0.82760 0.735(19) 0.0830 c RUP . 7
H37C H Uiso 0.70028 0.20585 0.80923 0.735(19) 0.0830 c RUP . 7
H37D H Uiso 0.64736 0.21444 0.77909 0.265(19) 0.0830 c RUP . 8
H37E H Uiso 0.67750 0.27711 0.82424 0.265(19) 0.0830 c RUP . 8
H37F H Uiso 0.69171 0.18860 0.79905 0.265(19) 0.0830 c RUP . 8
H39A H Uiso 0.69642 0.46485 0.79113 1.000 0.0880 c RU . .
H39B H Uiso 0.66789 0.42803 0.83062 1.000 0.0880 c RU . .
H39C H Uiso 0.66215 0.52416 0.80205 1.000 0.0880 c RU . .
H41A H Uiso 0.60288 0.59526 0.67628 1.000 0.0930 c RU . .
H41B H Uiso 0.60533 0.57314 0.74860 1.000 0.0930 c RU . .
H41C H Uiso 0.56788 0.54770 0.69539 1.000 0.0930 c RU . .
H42 H Uiso 0.56645 0.36855 0.56485 1.000 0.0460 c RU . .
H43A H Uiso 0.59266 0.50688 0.54811 1.000 0.0710 c RU . .
H43B H Uiso 0.56225 0.55145 0.58063 1.000 0.0710 c RU . .
H43C H Uiso 0.54782 0.49836 0.51631 1.000 0.0710 c RU . .
H44A H Uiso 0.50685 0.41229 0.57857 1.000 0.0710 c RU . .
H44B H Uiso 0.52703 0.45611 0.64466 1.000 0.0710 c RU . .
H44C H Uiso 0.52856 0.35299 0.63638 1.000 0.0710 c RU . .
H46 H Uiso 0.55922 0.21087 0.63218 1.000 0.0390 c RU . .
H47A H Uiso 0.53083 0.15258 0.53388 1.000 0.0590 c RU . .
H47B H Uiso 0.49768 0.18083 0.56690 1.000 0.0590 c RU . .
H47C H Uiso 0.50908 0.08060 0.56484 1.000 0.0590 c RU . .
H48A H Uiso 0.51084 0.18960 0.68427 1.000 0.0620 c RU . .
H48B H Uiso 0.54972 0.14995 0.72674 1.000 0.0620 c RU . .
H48C H Uiso 0.51766 0.08681 0.68634 1.000 0.0620 c RU . .
H49 H Uiso 0.55081 -0.01821 0.64889 1.000 0.0410 c RU . .
H50 H Uiso 0.68863 0.14513 0.63325 1.000 0.0430 c RU . .
H51A H Uiso 0.67698 0.07161 0.53704 1.000 0.0890 c RU . .
H51B H Uiso 0.69477 -0.01583 0.57175 1.000 0.0890 c RU . .
H51C H Uiso 0.72166 0.06665 0.57084 1.000 0.0890 c RU . .
H52A H Uiso 0.71938 -0.01279 0.69320 1.000 0.0870 c RU . .
H52B H Uiso 0.71253 0.07315 0.73009 1.000 0.0870 c RU . .
H52C H Uiso 0.74351 0.07322 0.68874 1.000 0.0870 c RU . .
H53D H Uiso 0.67001 0.37733 1.15433 0.784(4) 0.1280 c RUP . 6
H53E H Uiso 0.70726 0.36421 1.21090 0.784(4) 0.1280 c RUP . 6
H53F H Uiso 0.67435 0.29189 1.19715 0.784(4) 0.1280 c RUP . 6
H54D H Uiso 0.72709 0.32830 1.12139 0.784(4) 0.0990 c RUP . 6
H54E H Uiso 0.72286 0.23772 1.15471 0.784(4) 0.0990 c RUP . 6
H55D H Uiso 0.66741 0.30608 1.04951 0.784(4) 0.0970 c RUP . 6
H55E H Uiso 0.66238 0.21638 1.08335 0.784(4) 0.0970 c RUP . 6
H56D H Uiso 0.71927 0.24799 1.01456 0.784(4) 0.0960 c RUP . 6
H56E H Uiso 0.71654 0.15917 1.05115 0.784(4) 0.0960 c RUP . 6
H57D H Uiso 0.66090 0.22185 0.94564 0.784(4) 0.0960 c RUP . 6
H57E H Uiso 0.65456 0.13742 0.98463 0.784(4) 0.0960 c RUP . 6
H58D H Uiso 0.67612 0.09821 0.89333 0.784(4) 0.1210 c RUP . 6
H58E H Uiso 0.70601 0.06639 0.95609 0.784(4) 0.1210 c RUP . 6
H58F H Uiso 0.71477 0.15166 0.92022 0.784(4) 0.1210 c RUP . 6
H53A H Uiso 0.72522 0.39257 1.16958 0.216(4) 0.1250 c RUP . 5
H53B H Uiso 0.72186 0.31716 1.21826 0.216(4) 0.1250 c RUP . 5
H53C H Uiso 0.69088 0.39369 1.20410 0.216(4) 0.1250 c RUP . 5
H54A H Uiso 0.67104 0.25329 1.14936 0.216(4) 0.0980 c RUP . 5
H54B H Uiso 0.66123 0.33942 1.10775 0.216(4) 0.0980 c RUP . 5
H55A H Uiso 0.72650 0.23357 1.10951 0.216(4) 0.0970 c RUP . 5
H55B H Uiso 0.71414 0.31651 1.06530 0.216(4) 0.0970 c RUP . 5
H56A H Uiso 0.67211 0.15684 1.05387 0.216(4) 0.0960 c RUP . 5
H56B H Uiso 0.65710 0.24065 1.01184 0.216(4) 0.0960 c RUP . 5
H57A H Uiso 0.72454 0.14754 1.00946 0.216(4) 0.0960 c RUP . 5
H57B H Uiso 0.71017 0.23239 0.96805 0.216(4) 0.0960 c RUP . 5
H58A H Uiso 0.64987 0.14336 0.92777 0.216(4) 0.1210 c RUP . 5
H58B H Uiso 0.67814 0.06309 0.95025 0.216(4) 0.1210 c RUP . 5
H58C H Uiso 0.68553 0.12825 0.89750 0.216(4) 0.1210 c RUP . 5


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1A O3A 1.43(4) . . yes
Al1A C6 2.08(3) . . yes
Al1A Al2A 2.37(3) . . yes
Al1A C23 2.09(3) . . yes
Al1D Al2D 2.456(8) . . yes
Al1D O1D 1.852(9) . . yes
Al1D O2D 1.740(6) . . yes
Al1D C6 2.001(7) . . yes
Al1D C23 2.077(7) . . yes
Al2A O3A 1.65(3) . . yes
Al2A C7 2.015(18) . . yes
Al2A C34 2.074(18) . . yes
Al2D O1D 1.792(8) . . yes
Al2D O2D 1.737(4) . . yes
Al2D C7 2.007(5) . . yes
Al2D C34 2.062(5) . . yes
N1 C23 1.355(3) . . yes
N1 C24 1.487(3) . . yes
N1 C27 1.401(3) . . yes
N2 C23 1.360(3) . . yes
N2 C29 1.391(3) . . yes
N2 C31 1.478(3) . . yes
N4 C34 1.349(3) . . yes
N4 C35A 1.482(13) . . yes
N4 C38 1.397(3) . . yes
N4 C35D 1.49(3) . . yes
N5 C34 1.360(3) . . yes
N5 C40 1.399(3) . . yes
N5 C42 1.477(3) . . yes
C1 C2 1.530(4) . . no
C2 C3 1.527(3) . . no
C2 C19 1.517(5) . . no
C3 C4 1.387(3) . . no
C3 C14 1.383(4) . . no
C4 C5 1.395(3) . . no
C5 C6 1.412(3) . . no
C5 C20D 1.57(2) . . no
C5 C20A 1.47(3) . . no
C6 C15 1.416(3) . . no
C7 C8 1.410(3) . . no
C7 C45 1.420(3) . . no
C8 C9 1.395(3) . . no
C8 C50 1.526(3) . . no
C9 C10 1.386(4) . . no
C10 C11D 1.527(3) . . no
C10 C49 1.389(3) . . no
C11D C12D 1.527(5) . . no
C11D C13D 1.518(5) . . no
C14 C15 1.402(3) . . no
C15 C16 1.521(4) . . no
C16 C17 1.528(4) . . no
C16 C18 1.504(4) . . no
C20A C21A 1.521(13) . . no
C20A C22A 1.53(2) . . no
C20D C22D 1.533(8) . . no
C20D C21D 1.523(9) . . no
C24 C26 1.525(4) . . no
C24 C25 1.521(4) . . no
C27 C28 1.502(4) . . no
C27 C29 1.351(4) . . no
C29 C30 1.501(4) . . no
C31 C33 1.507(4) . . no
C31 C32 1.520(4) . . no
C35A C37A 1.520(10) . . no
C35A C36A 1.525(10) . . no
C35D C37D 1.52(3) . . no
C35D C36D 1.52(3) . . no
C38 C40 1.350(4) . . no
C38 C39 1.499(4) . . no
C40 C41 1.498(4) . . no
C42 C43 1.527(4) . . no
C42 C44 1.523(4) . . no
C45 C46 1.531(3) . . no
C45 C49 1.391(3) . . no
C46 C48 1.533(4) . . no
C46 C47 1.529(4) . . no
C50 C51 1.527(4) . . no
C50 C52 1.528(4) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2 1.0000 . . no
C4 H4 0.9500 . . no
C9 H9 0.9500 . . no
C11D H11D 1.0000 . . no
C12D H12A 0.9800 . . no
C12D H12B 0.9800 . . no
C12D H12C 0.9800 . . no
C13D H13A 0.9800 . . no
C13D H13B 0.9800 . . no
C13D H13C 0.9800 . . no
C14 H14 0.9500 . . no
C16 H16 1.0000 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20A H20A 1.0000 . . no
C20D H20D 1.0000 . . no
C21A H21C 0.9800 . . no
C21A H21A 0.9800 . . no
C21A H21B 0.9800 . . no
C21D H21E 0.9800 . . no
C21D H21D 0.9800 . . no
C21D H21F 0.9800 . . no
C22A H22C 0.9800 . . no
C22A H22A 0.9800 . . no
C22A H22B 0.9800 . . no
C22D H22E 0.9800 . . no
C22D H22D 0.9800 . . no
C22D H22F 0.9800 . . no
C24 H24 1.0000 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31 1.0000 . . no
C32 H32C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C35A H35A 1.0000 . . no
C35D H35D 1.0000 . . no
C36A H36B 0.9800 . . no
C36A H36C 0.9800 . . no
C36A H36A 0.9800 . . no
C36D H36D 0.9800 . . no
C36D H36E 0.9800 . . no
C36D H36F 0.9800 . . no
C37A H37C 0.9800 . . no
C37A H37A 0.9800 . . no
C37A H37B 0.9800 . . no
C37D H37E 0.9800 . . no
C37D H37D 0.9800 . . no
C37D H37F 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C41 H41A 0.9800 . . no
C41 H41C 0.9800 . . no
C41 H41B 0.9800 . . no
C42 H42 1.0000 . . no
C43 H43C 0.9800 . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C44 H44C 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44A 0.9800 . . no
C46 H46 1.0000 . . no
C47 H47B 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C49 H49 0.9500 . . no
C50 H50 1.0000 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C53D C54D 1.547(7) . . no
C54D C55D 1.518(6) . . no
C55D C56D 1.529(6) . . no
C56D C57D 1.477(6) . . no
C57D C58D 1.534(7) . . no
C53D H53D 0.9800 . . no
C53D H53E 0.9800 . . no
C53D H53F 0.9800 . . no
C54D H54D 0.9900 . . no
C54D H54E 0.9900 . . no
C55D H55D 0.9900 . . no
C55D H55E 0.9900 . . no
C56D H56D 0.9900 . . no
C56D H56E 0.9900 . . no
C57D H57D 0.9900 . . no
C57D H57E 0.9900 . . no
C58D H58D 0.9800 . . no
C58D H58E 0.9800 . . no
C58D H58F 0.9800 . . no
C53A C54A 1.55(2) . . no
C54A C55A 1.516(18) . . no
C55A C56A 1.529(19) . . no
C56A C57A 1.477(17) . . no
C57A C58A 1.54(2) . . no
C53A H53A 0.9800 . . no
C53A H53B 0.9800 . . no
C53A H53C 0.9800 . . no
C54A H54A 0.9900 . . no
C54A H54B 0.9900 . . no
C55A H55A 0.9900 . . no
C55A H55B 0.9900 . . no
C56A H56A 0.9900 . . no
C56A H56B 0.9900 . . no
C57A H57A 0.9900 . . no
C57A H57B 0.9900 . . no
C58A H58A 0.9800 . . no
C58A H58B 0.9800 . . no
C58A H58C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al2A Al1A C23 122.5(13) . . . yes
O3A Al1A C6 115.5(19) . . . yes
O3A Al1A C23 115.5(19) . . . yes
C6 Al1A C23 107.4(12) . . . yes
Al2A Al1A O3A 43.2(15) . . . yes
Al2A Al1A C6 130.2(13) . . . yes
O1D Al1D O2D 91.6(4) . . . yes
Al2D Al1D O1D 46.6(3) . . . yes
Al2D Al1D O2D 45.02(18) . . . yes
Al2D Al1D C6 130.5(3) . . . yes
Al2D Al1D C23 118.3(3) . . . yes
O1D Al1D C23 108.9(4) . . . yes
O2D Al1D C6 122.7(3) . . . yes
O1D Al1D C6 111.1(4) . . . yes
C6 Al1D C23 110.7(3) . . . yes
O2D Al1D C23 109.9(3) . . . yes
Al1A Al2A C7 128.9(11) . . . yes
Al1A Al2A O3A 36.4(12) . . . yes
O3A Al2A C7 122.2(14) . . . yes
O3A Al2A C34 118.1(14) . . . yes
Al1A Al2A C34 117.2(10) . . . yes
C7 Al2A C34 112.5(8) . . . yes
O2D Al2D C34 106.4(2) . . . yes
C7 Al2D C34 113.4(2) . . . yes
O2D Al2D C7 122.2(2) . . . yes
Al1D Al2D O1D 48.7(3) . . . yes
Al1D Al2D O2D 45.10(18) . . . yes
Al1D Al2D C7 130.4(3) . . . yes
Al1D Al2D C34 116.0(3) . . . yes
O1D Al2D O2D 93.8(3) . . . yes
O1D Al2D C7 110.6(3) . . . yes
O1D Al2D C34 108.4(3) . . . yes
Al1D O1D Al2D 84.7(3) . . . yes
Al1D O2D Al2D 89.9(2) . . . yes
Al1A O3A Al2A 100(2) . . . yes
C23 N1 C27 110.5(2) . . . yes
C24 N1 C27 127.8(2) . . . yes
C23 N1 C24 121.65(19) . . . yes
C23 N2 C29 110.9(2) . . . yes
C29 N2 C31 127.9(2) . . . yes
C23 N2 C31 121.16(19) . . . yes
C34 N4 C35A 120.8(5) . . . yes
C34 N4 C35D 121.0(12) . . . yes
C35A N4 C38 128.0(5) . . . yes
C35D N4 C38 127.7(13) . . . yes
C34 N4 C38 111.1(2) . . . yes
C34 N5 C42 121.7(2) . . . yes
C40 N5 C42 128.1(2) . . . yes
C34 N5 C40 110.2(2) . . . yes
C1 C2 C3 109.7(2) . . . no
C1 C2 C19 111.1(3) . . . no
C3 C2 C19 114.6(2) . . . no
C2 C3 C4 122.8(2) . . . no
C2 C3 C14 119.7(2) . . . no
C4 C3 C14 117.6(2) . . . no
C3 C4 C5 121.6(2) . . . no
C4 C5 C6 121.3(2) . . . no
C4 C5 C20D 117.6(8) . . . no
C4 C5 C20A 119.3(12) . . . no
C6 C5 C20D 121.1(8) . . . no
C6 C5 C20A 119.3(12) . . . no
Al1D C6 C5 119.2(2) . . . yes
Al1D C6 C15 123.2(2) . . . yes
Al1A C6 C5 114.7(7) . . . yes
Al1A C6 C15 127.1(7) . . . yes
C5 C6 C15 116.8(2) . . . no
Al2D C7 C8 121.33(19) . . . yes
Al2D C7 C45 119.97(18) . . . yes
Al2A C7 C8 127.7(5) . . . yes
Al2A C7 C45 112.8(5) . . . yes
C8 C7 C45 116.81(19) . . . no
C7 C8 C9 120.6(2) . . . no
C7 C8 C50 120.7(2) . . . no
C9 C8 C50 118.6(2) . . . no
C8 C9 C10 122.2(2) . . . no
C9 C10 C11D 120.7(2) . . . no
C9 C10 C49 117.6(2) . . . no
C11D C10 C49 121.7(2) . . . no
C10 C11D C12D 110.3(2) . . . no
C10 C11D C13D 113.2(2) . . . no
C12D C11D C13D 110.8(3) . . . no
C3 C14 C15 122.5(2) . . . no
C6 C15 C14 120.2(2) . . . no
C6 C15 C16 121.2(2) . . . no
C14 C15 C16 118.6(2) . . . no
C15 C16 C17 112.5(2) . . . no
C15 C16 C18 111.1(2) . . . no
C17 C16 C18 110.3(3) . . . no
C21A C20A C22A 111.0(9) . . . no
C5 C20A C21A 116(3) . . . no
C5 C20A C22A 112.4(12) . . . no
C5 C20D C21D 110.5(13) . . . no
C21D C20D C22D 111.1(5) . . . no
C5 C20D C22D 110.6(12) . . . no
Al1A C23 N1 125.1(7) . . . yes
Al1D C23 N2 124.5(2) . . . yes
Al1D C23 N1 130.4(2) . . . yes
Al1A C23 N2 129.8(7) . . . yes
N1 C23 N2 105.10(19) . . . yes
N1 C24 C25 112.3(2) . . . yes
N1 C24 C26 111.4(2) . . . yes
C25 C24 C26 113.0(2) . . . no
N1 C27 C29 106.8(2) . . . yes
N1 C27 C28 124.8(3) . . . yes
C28 C27 C29 128.3(3) . . . no
N2 C29 C27 106.7(2) . . . yes
N2 C29 C30 125.2(3) . . . yes
C27 C29 C30 128.1(3) . . . no
N2 C31 C33 111.3(2) . . . yes
C32 C31 C33 112.9(3) . . . no
N2 C31 C32 113.0(2) . . . yes
Al2D C34 N5 130.7(2) . . . yes
N4 C34 N5 105.32(19) . . . yes
Al2A C34 N4 129.3(5) . . . yes
Al2A C34 N5 125.1(5) . . . yes
Al2D C34 N4 122.98(19) . . . yes
C36A C35A C37A 115.2(6) . . . no
N4 C35A C36A 110.0(10) . . . yes
N4 C35A C37A 113.6(6) . . . yes
N4 C35D C36D 113(3) . . . yes
N4 C35D C37D 109.0(14) . . . yes
C36D C35D C37D 115.2(17) . . . no
C39 C38 C40 129.0(3) . . . no
N4 C38 C39 124.6(2) . . . yes
N4 C38 C40 106.4(2) . . . yes
N5 C40 C38 107.0(2) . . . yes
C38 C40 C41 127.5(3) . . . no
N5 C40 C41 125.4(2) . . . yes
N5 C42 C43 112.6(2) . . . yes
C43 C42 C44 113.1(2) . . . no
N5 C42 C44 110.8(2) . . . yes
C46 C45 C49 118.1(2) . . . no
C7 C45 C49 120.9(2) . . . no
C7 C45 C46 120.89(19) . . . no
C47 C46 C48 111.3(2) . . . no
C45 C46 C47 111.7(2) . . . no
C45 C46 C48 112.2(2) . . . no
C10 C49 C45 121.7(2) . . . no
C51 C50 C52 111.6(2) . . . no
C8 C50 C51 111.2(2) . . . no
C8 C50 C52 112.4(2) . . . no
C2 C1 H1A 109.00 . . . no
C2 C1 H1B 109.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
C1 C2 H2 107.00 . . . no
C3 C2 H2 107.00 . . . no
C19 C2 H2 107.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C11D H11D 107.00 . . . no
C12D C11D H11D 107.00 . . . no
C13D C11D H11D 107.00 . . . no
C11D C12D H12A 109.00 . . . no
C11D C12D H12B 109.00 . . . no
C11D C12D H12C 109.00 . . . no
H12A C12D H12B 109.00 . . . no
H12A C12D H12C 109.00 . . . no
H12B C12D H12C 109.00 . . . no
C11D C13D H13A 109.00 . . . no
C11D C13D H13B 109.00 . . . no
C11D C13D H13C 109.00 . . . no
H13A C13D H13B 109.00 . . . no
H13A C13D H13C 109.00 . . . no
H13B C13D H13C 109.00 . . . no
C3 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C15 C16 H16 108.00 . . . no
C17 C16 H16 108.00 . . . no
C18 C16 H16 108.00 . . . no
C16 C17 H17A 109.00 . . . no
C16 C17 H17B 109.00 . . . no
C16 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C16 C18 H18A 109.00 . . . no
C16 C18 H18B 109.00 . . . no
C16 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C2 C19 H19A 109.00 . . . no
C2 C19 H19B 109.00 . . . no
C2 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
C22A C20A H20A 105.00 . . . no
C5 C20A H20A 106.00 . . . no
C21A C20A H20A 106.00 . . . no
C5 C20D H20D 108.00 . . . no
C21D C20D H20D 108.00 . . . no
C22D C20D H20D 108.00 . . . no
H21A C21A H21B 109.00 . . . no
C20A C21A H21A 110.00 . . . no
C20A C21A H21B 109.00 . . . no
C20A C21A H21C 110.00 . . . no
H21A C21A H21C 109.00 . . . no
H21B C21A H21C 109.00 . . . no
C20D C21D H21D 109.00 . . . no
C20D C21D H21F 109.00 . . . no
H21D C21D H21E 110.00 . . . no
C20D C21D H21E 109.00 . . . no
H21E C21D H21F 109.00 . . . no
H21D C21D H21F 109.00 . . . no
C20A C22A H22B 109.00 . . . no
C20A C22A H22A 109.00 . . . no
H22A C22A H22B 109.00 . . . no
H22A C22A H22C 110.00 . . . no
C20A C22A H22C 109.00 . . . no
H22B C22A H22C 110.00 . . . no
C20D C22D H22D 110.00 . . . no
C20D C22D H22E 109.00 . . . no
C20D C22D H22F 109.00 . . . no
H22D C22D H22E 110.00 . . . no
H22D C22D H22F 110.00 . . . no
H22E C22D H22F 109.00 . . . no
C25 C24 H24 107.00 . . . no
C26 C24 H24 107.00 . . . no
N1 C24 H24 107.00 . . . no
H25A C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25A 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C27 C28 H28A 109.00 . . . no
C27 C28 H28B 109.00 . . . no
C27 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
C29 C30 H30A 109.00 . . . no
H30A C30 H30B 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C32 C31 H31 106.00 . . . no
N2 C31 H31 106.00 . . . no
C33 C31 H31 106.00 . . . no
H32B C32 H32C 109.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C31 C32 H32C 109.00 . . . no
H32A C32 H32B 110.00 . . . no
H32A C32 H32C 109.00 . . . no
C31 C33 H33B 109.00 . . . no
C31 C33 H33A 109.00 . . . no
C31 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
N4 C35A H35A 106.00 . . . no
C36A C35A H35A 106.00 . . . no
C37A C35A H35A 106.00 . . . no
C37D C35D H35D 106.00 . . . no
N4 C35D H35D 106.00 . . . no
C36D C35D H35D 106.00 . . . no
C35A C36A H36A 109.00 . . . no
H36A C36A H36C 109.00 . . . no
H36B C36A H36C 110.00 . . . no
C35A C36A H36C 109.00 . . . no
H36A C36A H36B 109.00 . . . no
C35A C36A H36B 110.00 . . . no
C35D C36D H36F 109.00 . . . no
H36D C36D H36E 109.00 . . . no
C35D C36D H36D 110.00 . . . no
C35D C36D H36E 109.00 . . . no
H36E C36D H36F 109.00 . . . no
H36D C36D H36F 109.00 . . . no
C35A C37A H37B 109.00 . . . no
C35A C37A H37A 109.00 . . . no
H37A C37A H37C 109.00 . . . no
C35A C37A H37C 109.00 . . . no
H37A C37A H37B 109.00 . . . no
H37B C37A H37C 110.00 . . . no
C35D C37D H37D 110.00 . . . no
H37E C37D H37F 110.00 . . . no
C35D C37D H37F 110.00 . . . no
H37D C37D H37E 109.00 . . . no
C35D C37D H37E 109.00 . . . no
H37D C37D H37F 109.00 . . . no
C38 C39 H39B 109.00 . . . no
C38 C39 H39C 109.00 . . . no
C38 C39 H39A 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
H39A C39 H39B 110.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
C40 C41 H41C 109.00 . . . no
H41B C41 H41C 109.00 . . . no
N5 C42 H42 107.00 . . . no
C43 C42 H42 107.00 . . . no
C44 C42 H42 107.00 . . . no
C42 C43 H43B 109.00 . . . no
C42 C43 H43C 109.00 . . . no
C42 C43 H43A 109.00 . . . no
H43A C43 H43C 109.00 . . . no
H43B C43 H43C 109.00 . . . no
H43A C43 H43B 109.00 . . . no
H44B C44 H44C 109.00 . . . no
H44A C44 H44C 109.00 . . . no
C42 C44 H44A 109.00 . . . no
C42 C44 H44B 109.00 . . . no
C42 C44 H44C 109.00 . . . no
H44A C44 H44B 109.00 . . . no
C45 C46 H46 107.00 . . . no
C47 C46 H46 107.00 . . . no
C48 C46 H46 107.00 . . . no
H47A C47 H47C 109.00 . . . no
C46 C47 H47A 109.00 . . . no
C46 C47 H47B 109.00 . . . no
C46 C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47B C47 H47C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C46 C48 H48A 109.00 . . . no
C46 C48 H48B 109.00 . . . no
C46 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
C10 C49 H49 119.00 . . . no
C45 C49 H49 119.00 . . . no
C51 C50 H50 107.00 . . . no
C8 C50 H50 107.00 . . . no
C52 C50 H50 107.00 . . . no
C50 C51 H51C 110.00 . . . no
C50 C51 H51A 109.00 . . . no
C50 C51 H51B 109.00 . . . no
H51B C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 110.00 . . . no
H52B C52 H52C 109.00 . . . no
C50 C52 H52A 109.00 . . . no
C50 C52 H52B 109.00 . . . no
C50 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
C53D C54D C55D 114.1(4) . . . no
C54D C55D C56D 114.1(4) . . . no
C55D C56D C57D 112.7(4) . . . no
C56D C57D C58D 111.4(4) . . . no
C54D C53D H53D 109.00 . . . no
C54D C53D H53E 109.00 . . . no
C54D C53D H53F 109.00 . . . no
H53D C53D H53E 109.00 . . . no
H53D C53D H53F 109.00 . . . no
H53E C53D H53F 110.00 . . . no
C53D C54D H54D 109.00 . . . no
C53D C54D H54E 109.00 . . . no
C55D C54D H54D 109.00 . . . no
C55D C54D H54E 109.00 . . . no
H54D C54D H54E 108.00 . . . no
C54D C55D H55D 109.00 . . . no
C54D C55D H55E 109.00 . . . no
C56D C55D H55D 109.00 . . . no
C56D C55D H55E 109.00 . . . no
H55D C55D H55E 108.00 . . . no
C55D C56D H56D 109.00 . . . no
C55D C56D H56E 109.00 . . . no
C57D C56D H56D 109.00 . . . no
C57D C56D H56E 109.00 . . . no
H56D C56D H56E 108.00 . . . no
C56D C57D H57D 109.00 . . . no
C56D C57D H57E 109.00 . . . no
C58D C57D H57D 109.00 . . . no
C58D C57D H57E 109.00 . . . no
H57D C57D H57E 108.00 . . . no
C57D C58D H58D 109.00 . . . no
C57D C58D H58E 109.00 . . . no
C57D C58D H58F 110.00 . . . no
H58D C58D H58E 109.00 . . . no
H58D C58D H58F 109.00 . . . no
H58E C58D H58F 109.00 . . . no
C53A C54A C55A 114.0(10) . . . no
C54A C55A C56A 114.3(10) . . . no
C55A C56A C57A 112.8(10) . . . no
C56A C57A C58A 111.2(10) . . . no
C54A C53A H53A 109.00 . . . no
C54A C53A H53B 109.00 . . . no
C54A C53A H53C 109.00 . . . no
H53A C53A H53B 109.00 . . . no
H53A C53A H53C 109.00 . . . no
H53B C53A H53C 109.00 . . . no
C53A C54A H54A 109.00 . . . no
C53A C54A H54B 109.00 . . . no
C55A C54A H54A 109.00 . . . no
C55A C54A H54B 109.00 . . . no
H54A C54A H54B 108.00 . . . no
C54A C55A H55A 109.00 . . . no
C54A C55A H55B 109.00 . . . no
C56A C55A H55A 109.00 . . . no
C56A C55A H55B 109.00 . . . no
H55A C55A H55B 108.00 . . . no
C55A C56A H56A 109.00 . . . no
C55A C56A H56B 109.00 . . . no
C57A C56A H56A 109.00 . . . no
C57A C56A H56B 109.00 . . . no
H56A C56A H56B 108.00 . . . no
C56A C57A H57A 109.00 . . . no
C56A C57A H57B 109.00 . . . no
C58A C57A H57A 109.00 . . . no
C58A C57A H57B 109.00 . . . no
H57A C57A H57B 108.00 . . . no
C57A C58A H58A 110.00 . . . no
C57A C58A H58B 109.00 . . . no
C57A C58A H58C 109.00 . . . no
H58A C58A H58B 109.00 . . . no
H58A C58A H58C 110.00 . . . no
H58B C58A H58C 109.00 . . . no

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
O1D Al1D Al2D O2D -179.7(5) . . . . no
O1D Al1D Al2D C7 82.3(4) . . . . no
O1D Al1D Al2D C34 -92.2(4) . . . . no
O2D Al1D Al2D O1D 179.7(5) . . . . no
O2D Al1D Al2D C7 -98.0(3) . . . . no
O2D Al1D Al2D C34 87.6(3) . . . . no
C6 Al1D Al2D O1D 81.0(5) . . . . no
C6 Al1D Al2D O2D -98.8(4) . . . . no
C6 Al1D Al2D C7 163.2(3) . . . . no
C6 Al1D Al2D C34 -11.2(5) . . . . no
C23 Al1D Al2D O1D -89.8(4) . . . . no
C23 Al1D Al2D O2D 90.5(3) . . . . no
C23 Al1D Al2D C7 -7.6(4) . . . . no
C23 Al1D Al2D C34 178.0(2) . . . . no
O2D Al1D O1D Al2D -0.2(3) . . . . no
C6 Al1D O1D Al2D -126.4(4) . . . . no
C23 Al1D O1D Al2D 111.5(4) . . . . no
O1D Al1D O2D Al2D 0.2(3) . . . . no
C6 Al1D O2D Al2D 116.7(4) . . . . no
C23 Al1D O2D Al2D -110.6(3) . . . . no
Al2D Al1D C6 C5 -99.7(4) . . . . no
Al2D Al1D C6 C15 69.3(4) . . . . no
O1D Al1D C6 C5 -49.4(5) . . . . no
O1D Al1D C6 C15 119.5(4) . . . . no
O2D Al1D C6 C5 -155.9(3) . . . . no
O2D Al1D C6 C15 13.1(5) . . . . no
C23 Al1D C6 C5 71.7(3) . . . . no
C23 Al1D C6 C15 -119.4(3) . . . . no
Al2D Al1D C23 N1 54.6(4) . . . . no
Al2D Al1D C23 N2 -124.0(3) . . . . no
O1D Al1D C23 N1 4.4(5) . . . . no
O1D Al1D C23 N2 -174.2(3) . . . . no
O2D Al1D C23 N1 103.4(3) . . . . no
O2D Al1D C23 N2 -75.3(4) . . . . no
C6 Al1D C23 N1 -118.0(3) . . . . no
C6 Al1D C23 N2 63.4(4) . . . . no
O2D Al2D O1D Al1D 0.2(4) . . . . no
C7 Al2D O1D Al1D -126.3(3) . . . . no
C34 Al2D O1D Al1D 108.9(3) . . . . no
O1D Al2D O2D Al1D -0.2(4) . . . . no
C7 Al2D O2D Al1D 117.0(3) . . . . no
C34 Al2D O2D Al1D -110.6(3) . . . . no
Al1D Al2D C7 C8 65.9(3) . . . . no
Al1D Al2D C7 C45 -98.0(3) . . . . no
O1D Al2D C7 C8 118.5(3) . . . . no
O1D Al2D C7 C45 -45.4(4) . . . . no
O2D Al2D C7 C8 9.9(4) . . . . no
O2D Al2D C7 C45 -154.0(2) . . . . no
C34 Al2D C7 C8 -119.6(2) . . . . no
C34 Al2D C7 C45 76.5(3) . . . . no
Al1D Al2D C34 N4 -119.1(3) . . . . no
Al1D Al2D C34 N5 47.8(3) . . . . no
O1D Al2D C34 N4 -171.3(3) . . . . no
O1D Al2D C34 N5 -4.5(4) . . . . no
O2D Al2D C34 N4 -71.5(3) . . . . no
O2D Al2D C34 N5 95.3(3) . . . . no
C7 Al2D C34 N4 65.6(3) . . . . no
C7 Al2D C34 N5 -127.6(2) . . . . no
C24 N1 C23 Al1D -3.0(4) . . . . no
C24 N1 C23 N2 175.8(2) . . . . no
C27 N1 C23 Al1D -179.9(3) . . . . no
C27 N1 C23 N2 -1.1(3) . . . . no
C23 N1 C24 C25 119.2(2) . . . . no
C23 N1 C24 C26 -113.0(2) . . . . no
C27 N1 C24 C25 -64.5(3) . . . . no
C27 N1 C24 C26 63.4(3) . . . . no
C23 N1 C27 C28 -177.3(3) . . . . no
C23 N1 C27 C29 1.2(3) . . . . no
C24 N1 C27 C28 6.0(4) . . . . no
C24 N1 C27 C29 -175.5(2) . . . . no
C29 N2 C23 Al1D 179.6(3) . . . . no
C29 N2 C23 N1 0.6(3) . . . . no
C31 N2 C23 Al1D -1.6(4) . . . . no
C31 N2 C23 N1 179.4(2) . . . . no
C23 N2 C29 C27 0.1(3) . . . . no
C23 N2 C29 C30 -179.8(2) . . . . no
C31 N2 C29 C27 -178.6(2) . . . . no
C31 N2 C29 C30 1.5(4) . . . . no
C23 N2 C31 C32 123.9(3) . . . . no
C23 N2 C31 C33 -107.9(3) . . . . no
C29 N2 C31 C32 -57.5(3) . . . . no
C29 N2 C31 C33 70.7(3) . . . . no
C35A N4 C34 Al2D -7.4(5) . . . . no
C35A N4 C34 N5 -177.1(5) . . . . no
C38 N4 C34 Al2D 169.0(2) . . . . no
C38 N4 C34 N5 -0.7(3) . . . . no
C34 N4 C35A C36A 99.3(8) . . . . no
C34 N4 C35A C37A -129.9(7) . . . . no
C38 N4 C35A C36A -76.4(6) . . . . no
C38 N4 C35A C37A 54.4(11) . . . . no
C34 N4 C38 C39 -179.3(2) . . . . no
C34 N4 C38 C40 1.1(3) . . . . no
C35A N4 C38 C39 -3.3(6) . . . . no
C35A N4 C38 C40 177.1(5) . . . . no
C40 N5 C34 Al2D -168.5(2) . . . . no
C40 N5 C34 N4 0.1(3) . . . . no
C42 N5 C34 Al2D 12.6(4) . . . . no
C42 N5 C34 N4 -178.8(2) . . . . no
C34 N5 C40 C38 0.6(3) . . . . no
C34 N5 C40 C41 -179.2(3) . . . . no
C42 N5 C40 C38 179.4(2) . . . . no
C42 N5 C40 C41 -0.3(4) . . . . no
C34 N5 C42 C43 -125.5(2) . . . . no
C34 N5 C42 C44 106.7(2) . . . . no
C40 N5 C42 C43 55.7(3) . . . . no
C40 N5 C42 C44 -72.0(3) . . . . no
C1 C2 C3 C4 96.0(3) . . . . no
C1 C2 C3 C14 -82.8(3) . . . . no
C19 C2 C3 C4 -29.8(4) . . . . no
C19 C2 C3 C14 151.4(3) . . . . no
C2 C3 C4 C5 -178.1(2) . . . . no
C14 C3 C4 C5 0.6(4) . . . . no
C2 C3 C14 C15 179.0(2) . . . . no
C4 C3 C14 C15 0.2(4) . . . . no
C3 C4 C5 C6 -0.7(4) . . . . no
C3 C4 C5 C20D 177.7(4) . . . . no
C4 C5 C6 Al1D 169.5(3) . . . . no
C4 C5 C6 C15 -0.2(3) . . . . no
C20D C5 C6 Al1D -8.7(5) . . . . no
C20D C5 C6 C15 -178.4(4) . . . . no
C4 C5 C20D C21D -74.4(10) . . . . no
C4 C5 C20D C22D 49.1(13) . . . . no
C6 C5 C20D C21D 103.9(12) . . . . no
C6 C5 C20D C22D -132.6(10) . . . . no
Al1D C6 C15 C14 -168.3(3) . . . . no
Al1D C6 C15 C16 10.3(4) . . . . no
C5 C6 C15 C14 1.0(3) . . . . no
C5 C6 C15 C16 179.6(2) . . . . no
Al2D C7 C8 C9 -161.6(2) . . . . no
Al2D C7 C8 C50 16.2(3) . . . . no
C45 C7 C8 C9 2.8(3) . . . . no
C45 C7 C8 C50 -179.5(2) . . . . no
Al2D C7 C45 C46 -16.2(3) . . . . no
Al2D C7 C45 C49 161.8(2) . . . . no
C8 C7 C45 C46 179.3(2) . . . . no
C8 C7 C45 C49 -2.8(3) . . . . no
C7 C8 C9 C10 -0.2(4) . . . . no
C50 C8 C9 C10 -178.0(2) . . . . no
C7 C8 C50 C51 -108.2(3) . . . . no
C7 C8 C50 C52 126.0(2) . . . . no
C9 C8 C50 C51 69.6(3) . . . . no
C9 C8 C50 C52 -56.3(3) . . . . no
C8 C9 C10 C11D 174.6(2) . . . . no
C8 C9 C10 C49 -2.5(4) . . . . no
C9 C10 C11D C12D -101.3(3) . . . . no
C9 C10 C11D C13D 134.0(3) . . . . no
C49 C10 C11D C12D 75.7(3) . . . . no
C49 C10 C11D C13D -49.1(4) . . . . no
C9 C10 C49 C45 2.5(4) . . . . no
C11D C10 C49 C45 -174.6(3) . . . . no
C3 C14 C15 C6 -1.0(4) . . . . no
C3 C14 C15 C16 -179.7(2) . . . . no
C6 C15 C16 C17 135.4(3) . . . . no
C6 C15 C16 C18 -100.4(3) . . . . no
C14 C15 C16 C17 -45.9(3) . . . . no
C14 C15 C16 C18 78.3(3) . . . . no
N1 C27 C29 N2 -0.8(3) . . . . no
N1 C27 C29 C30 179.1(3) . . . . no
C28 C27 C29 N2 177.6(3) . . . . no
C28 C27 C29 C30 -2.5(5) . . . . no
N4 C38 C40 N5 -1.0(3) . . . . no
N4 C38 C40 C41 178.8(3) . . . . no
C39 C38 C40 N5 179.5(3) . . . . no
C39 C38 C40 C41 -0.8(5) . . . . no
C7 C45 C46 C47 106.6(2) . . . . no
C7 C45 C46 C48 -127.6(2) . . . . no
C49 C45 C46 C47 -71.4(3) . . . . no
C49 C45 C46 C48 54.4(3) . . . . no
C7 C45 C49 C10 0.1(4) . . . . no
C46 C45 C49 C10 178.2(2) . . . . no
C53D C54D C55D C56D -178.7(4) . . . . no
C54D C55D C56D C57D 176.8(4) . . . . no
C55D C56D C57D C58D -174.1(4) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C16 H16 O2D 1.0000 2.5700 3.321(3) 132.00 . yes
C21D H21E O1D 0.9800 2.5700 3.292(9) 131.00 . yes
C24 H24 O1D 1.0000 2.2100 3.177(8) 163.00 . yes
C24 H24 O3A 1.0000 2.1900 3.13(3) 157.00 . yes
C42 H42 O1D 1.0000 2.2100 3.176(8) 161.00 . yes
C42 H42 O3A 1.0000 2.3300 3.29(3) 159.00 . yes
C47 H47A O1D 0.9800 2.5600 3.302(7) 133.00 . yes
C50 H50 O2D 1.0000 2.4500 3.242(3) 136.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WeeCa11
_database_code_depnum_ccdc_archive 'CCDC 1989170'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;TU Munich
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H96 Al2 N4, C6 H6'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C72 H102 Al2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1077.54
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z

_cell_length_a                   13.5339(6)
_cell_length_b                   13.5131(6)
_cell_length_c                   18.1559(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.481(2)
_cell_angle_gamma                90
_cell_volume                     3265.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.5056
_cell_measurement_theta_max      25.3173
_cell_special_details            
;
;

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear orange'

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.117
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           10 s per frame
dx                                  36 mm
9999 frames measured in 99 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            95226
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5992
# number of observed reflections (> n sig(I))
_reflns_number_gt                5435
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0431P)²+1.9589P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5992
_refine_ls_number_parameters     395
_refine_ls_number_restraints     75
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.038

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al Uani 0.59660(3) 0.33186(3) 0.27210(2) 1.000 0.0118(1) d . . .
N1 N Uani 0.77720(9) 0.33409(9) 0.40546(6) 1.000 0.0164(3) d . . .
N2 N Uani 0.65384(9) 0.25593(9) 0.43853(6) 1.000 0.0162(3) d . . .
C1 C Uani 0.69217(10) 0.28079(10) 0.20576(7) 1.000 0.0135(4) d . . .
C2 C Uani 0.73484(10) 0.33823(10) 0.15443(7) 1.000 0.0144(4) d . . .
C3 C Uani 0.79065(10) 0.29446(11) 0.10545(8) 1.000 0.0160(4) d . . .
C4 C Uani 0.80770(10) 0.19333(11) 0.10495(8) 1.000 0.0175(4) d . . .
C5 C Uani 0.76799(11) 0.13590(11) 0.15600(8) 1.000 0.0179(4) d . . .
C6 C Uani 0.71157(10) 0.17746(10) 0.20517(8) 1.000 0.0157(4) d . . .
C7A C Uani 0.7248(7) 0.4531(10) 0.1528(6) 0.56(2) 0.0158(11) d DUP A 1
C7D C Uani 0.7181(9) 0.4471(14) 0.1474(8) 0.44(2) 0.0173(12) d DUP A 2
C8A C Uani 0.8266(5) 0.5050(7) 0.1648(5) 0.56(2) 0.0238(13) d DUP A 1
C8D C Uani 0.8124(7) 0.5060(8) 0.1413(7) 0.44(2) 0.0269(18) d DUP A 2
C9A C Uani 0.6607(7) 0.4875(7) 0.0791(5) 0.56(2) 0.0314(14) d DUP A 1
C9D C Uani 0.6326(7) 0.4762(8) 0.0839(5) 0.44(2) 0.0242(16) d DUP A 2
C10 C Uani 0.86659(12) 0.14701(11) 0.05003(9) 1.000 0.0226(4) d . . .
C11 C Uani 0.96074(13) 0.09333(15) 0.08920(11) 1.000 0.0382(6) d . . .
C12 C Uani 0.80175(13) 0.07605(12) -0.00339(9) 1.000 0.0288(5) d . . .
C13 C Uani 0.67637(11) 0.10854(10) 0.26195(8) 1.000 0.0193(4) d . . .
C14 C Uani 0.76298(12) 0.08582(12) 0.32645(9) 1.000 0.0270(5) d . . .
C15 C Uani 0.63061(14) 0.01144(12) 0.22880(10) 1.000 0.0311(5) d . . .
C16 C Uani 0.67997(10) 0.30700(10) 0.38049(8) 1.000 0.0147(4) d . . .
C17 C Uani 0.81184(11) 0.29846(11) 0.47773(8) 1.000 0.0193(4) d . . .
C18 C Uani 0.73413(11) 0.25014(11) 0.49867(8) 1.000 0.0193(4) d . . .
C19 C Uani 0.83439(11) 0.39517(12) 0.35985(8) 1.000 0.0219(4) d . . .
C20 C Uani 0.87940(12) 0.48740(13) 0.40172(10) 1.000 0.0306(5) d . . .
C21 C Uani 0.91332(12) 0.33481(14) 0.32949(9) 1.000 0.0309(5) d . . .
C22 C Uani 0.91573(12) 0.31202(13) 0.52193(9) 1.000 0.0286(5) d . . .
C23 C Uani 0.73079(14) 0.20347(13) 0.57301(8) 1.000 0.0293(5) d . . .
C24 C Uani 0.55137(11) 0.21545(11) 0.43517(8) 1.000 0.0215(4) d . . .
C25 C Uani 0.49700(14) 0.26305(15) 0.49213(11) 1.000 0.0360(6) d . . .
C26 C Uani 0.55129(15) 0.10318(13) 0.44097(11) 1.000 0.0370(6) d . . .
C27 C Uani 0.54943(10) 0.47429(10) 0.26723(7) 1.000 0.0128(4) d . . .
C28 C Uani 0.60226(10) 0.56956(10) 0.28989(8) 1.000 0.0148(4) d . . .
C29 C Uani 0.61398(11) 0.64425(11) 0.23858(8) 1.000 0.0195(4) d . . .
C30 C Uani 0.65614(13) 0.73462(11) 0.26219(9) 1.000 0.0256(5) d . . .
C31 C Uani 0.68856(13) 0.75342(12) 0.33790(9) 1.000 0.0271(5) d . . .
C32 C Uani 0.67977(12) 0.68002(12) 0.38936(9) 1.000 0.0236(5) d . . .
C33 C Uani 0.63783(11) 0.58903(11) 0.36556(8) 1.000 0.0186(4) d . . .
C34 C Uani 1.00000 0.69027(19) 0.25000 1.000 0.0350(8) d STP . .
C35 C Uani 0.92632(15) 0.74051(15) 0.27672(12) 1.000 0.0445(7) d . . .
C36 C Uani 0.92621(18) 0.84249(16) 0.27690(13) 1.000 0.0509(7) d . . .
C37 C Uani 1.00000 0.8937(2) 0.25000 1.000 0.0468(10) d STP . .
H3 H Uiso 0.81772 0.33531 0.07144 1.000 0.0190 c RU . .
H5 H Uiso 0.77959 0.06653 0.15743 1.000 0.0220 c RU . .
H7A H Uiso 0.68982 0.47319 0.19442 0.56(2) 0.0190 c RUP A 1
H7D H Uiso 0.69722 0.46900 0.19487 0.44(2) 0.0210 c RUP A 2
H8A H Uiso 0.86231 0.48674 0.12442 0.56(2) 0.0360 c RUP A 1
H8B H Uiso 0.86629 0.48465 0.21304 0.56(2) 0.0360 c RUP A 1
H8C H Uiso 0.81654 0.57678 0.16461 0.56(2) 0.0360 c RUP A 1
H8D H Uiso 0.82853 0.49702 0.09120 0.44(2) 0.0410 c RUP A 2
H8E H Uiso 0.86863 0.48248 0.17903 0.44(2) 0.0410 c RUP A 2
H8F H Uiso 0.80066 0.57633 0.14961 0.44(2) 0.0410 c RUP A 2
H9A H Uiso 0.68904 0.46172 0.03702 0.56(2) 0.0470 c RUP A 1
H9B H Uiso 0.65990 0.56000 0.07737 0.56(2) 0.0470 c RUP A 1
H9C H Uiso 0.59188 0.46288 0.07577 0.56(2) 0.0470 c RUP A 1
H9D H Uiso 0.64555 0.44892 0.03655 0.44(2) 0.0360 c RUP A 2
H9E H Uiso 0.62843 0.54847 0.08029 0.44(2) 0.0360 c RUP A 2
H9F H Uiso 0.56906 0.44979 0.09419 0.44(2) 0.0360 c RUP A 2
H10 H Uiso 0.88838 0.20159 0.01939 1.000 0.0270 c RU . .
H11A H Uiso 1.00083 0.07286 0.05200 1.000 0.0570 c RU . .
H11B H Uiso 0.94132 0.03482 0.11510 1.000 0.0570 c RU . .
H11C H Uiso 1.00056 0.13783 0.12565 1.000 0.0570 c RU . .
H12A H Uiso 0.74019 0.10990 -0.02732 1.000 0.0430 c RU . .
H12B H Uiso 0.78426 0.01865 0.02463 1.000 0.0430 c RU . .
H12C H Uiso 0.83909 0.05396 -0.04185 1.000 0.0430 c RU . .
H13 H Uiso 0.62349 0.14433 0.28344 1.000 0.0230 c RU . .
H14A H Uiso 0.81680 0.05189 0.30692 1.000 0.0400 c RU . .
H14B H Uiso 0.73878 0.04325 0.36310 1.000 0.0400 c RU . .
H14C H Uiso 0.78886 0.14777 0.35065 1.000 0.0400 c RU . .
H15A H Uiso 0.57485 0.02565 0.18760 1.000 0.0470 c RU . .
H15B H Uiso 0.60565 -0.02645 0.26765 1.000 0.0470 c RU . .
H15C H Uiso 0.68195 -0.02719 0.20986 1.000 0.0470 c RU . .
H19 H Uiso 0.78511 0.41876 0.31548 1.000 0.0260 c RU . .
H20A H Uiso 0.89751 0.53528 0.36586 1.000 0.0460 c RU . .
H20B H Uiso 0.93961 0.46901 0.43778 1.000 0.0460 c RU . .
H20C H Uiso 0.82997 0.51709 0.42836 1.000 0.0460 c RU . .
H21A H Uiso 0.88092 0.27862 0.30059 1.000 0.0460 c RU . .
H21B H Uiso 0.96357 0.31035 0.37131 1.000 0.0460 c RU . .
H21C H Uiso 0.94621 0.37666 0.29704 1.000 0.0460 c RU . .
H22A H Uiso 0.96498 0.30149 0.48926 1.000 0.0430 c RU . .
H22B H Uiso 0.92739 0.26411 0.56313 1.000 0.0430 c RU . .
H22C H Uiso 0.92278 0.37931 0.54234 1.000 0.0430 c RU . .
H23A H Uiso 0.71037 0.13407 0.56561 1.000 0.0440 c RU . .
H23B H Uiso 0.68229 0.23885 0.59735 1.000 0.0440 c RU . .
H23C H Uiso 0.79754 0.20695 0.60471 1.000 0.0440 c RU . .
H24 H Uiso 0.51229 0.23254 0.38458 1.000 0.0260 c RU . .
H25A H Uiso 0.50852 0.33467 0.49293 1.000 0.0540 c RU . .
H25B H Uiso 0.52255 0.23547 0.54187 1.000 0.0540 c RU . .
H25C H Uiso 0.42481 0.24976 0.47838 1.000 0.0540 c RU . .
H26A H Uiso 0.48190 0.07931 0.43486 1.000 0.0550 c RU . .
H26B H Uiso 0.58839 0.08305 0.49015 1.000 0.0550 c RU . .
H26C H Uiso 0.58353 0.07485 0.40163 1.000 0.0550 c RU . .
H29 H Uiso 0.59252 0.63253 0.18654 1.000 0.0230 c RU . .
H30 H Uiso 0.66296 0.78419 0.22635 1.000 0.0310 c RU . .
H31 H Uiso 0.71644 0.81594 0.35414 1.000 0.0330 c RU . .
H32 H Uiso 0.70252 0.69184 0.44126 1.000 0.0280 c RU . .
H33 H Uiso 0.63328 0.53902 0.40157 1.000 0.0220 c RU . .
H34 H Uiso 1.00000 0.61997 0.25000 1.000 0.0420 c RUP . .
H35 H Uiso 0.87522 0.70518 0.29516 1.000 0.0530 c RU . .
H36 H Uiso 0.87511 0.87745 0.29563 1.000 0.0610 c RU . .
H37 H Uiso 1.00000 0.96405 0.25000 1.000 0.0560 c RUP . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 2.0413(14) . . yes
Al1 C16 2.1097(15) . . yes
Al1 C27 2.0246(14) . . yes
Al1 Al1 2.5918(6) . 2_655 yes
N1 C16 1.3617(18) . . yes
N1 C17 1.3962(18) . . yes
N1 C19 1.4830(19) . . yes
N2 C16 1.3592(18) . . yes
N2 C18 1.3955(19) . . yes
N2 C24 1.4817(19) . . yes
C1 C2 1.4143(19) . . no
C1 C6 1.4212(19) . . no
C2 C3 1.3984(19) . . no
C2 C7A 1.558(14) . . no
C2 C7D 1.491(19) . . no
C3 C4 1.386(2) . . no
C4 C5 1.390(2) . . no
C4 C10 1.520(2) . . no
C5 C6 1.394(2) . . no
C6 C13 1.528(2) . . no
C7A C8A 1.526(13) . . no
C7A C9A 1.529(14) . . no
C7D C8D 1.525(18) . . no
C7D C9D 1.529(17) . . no
C10 C11 1.525(2) . . no
C10 C12 1.523(2) . . no
C13 C15 1.527(2) . . no
C13 C14 1.530(2) . . no
C17 C22 1.498(2) . . no
C17 C18 1.350(2) . . no
C18 C23 1.498(2) . . no
C19 C21 1.525(2) . . no
C19 C20 1.528(2) . . no
C24 C25 1.517(2) . . no
C24 C26 1.521(2) . . no
C27 C28 1.4936(19) . . no
C27 C27 1.3701(19) . 2_655 no
C28 C33 1.396(2) . . no
C28 C29 1.402(2) . . no
C29 C30 1.383(2) . . no
C30 C31 1.388(2) . . no
C31 C32 1.383(2) . . no
C32 C33 1.390(2) . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C7A H7A 1.0000 . . no
C7D H7D 1.0000 . . no
C8A H8B 0.9800 . . no
C8A H8C 0.9800 . . no
C8A H8A 0.9800 . . no
C8D H8F 0.9800 . . no
C8D H8D 0.9800 . . no
C8D H8E 0.9800 . . no
C9A H9B 0.9800 . . no
C9A H9C 0.9800 . . no
C9A H9A 0.9800 . . no
C9D H9F 0.9800 . . no
C9D H9D 0.9800 . . no
C9D H9E 0.9800 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C19 H19 1.0000 . . no
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C24 H24 1.0000 . . no
C25 H25C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 C35 1.366(2) . . no
C34 C35 1.366(2) . 2_755 no
C35 C36 1.378(3) . . no
C36 C37 1.376(3) . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C16 101.99(6) . . . yes
C1 Al1 C27 121.62(6) . . . yes
Al1 Al1 C1 121.95(4) 2_655 . . yes
C16 Al1 C27 107.64(5) . . . yes
Al1 Al1 C16 128.83(4) 2_655 . . yes
Al1 Al1 C27 72.19(4) 2_655 . . yes
C16 N1 C17 111.05(12) . . . yes
C16 N1 C19 122.32(11) . . . yes
C17 N1 C19 126.62(12) . . . yes
C16 N2 C18 111.08(12) . . . yes
C16 N2 C24 121.95(11) . . . yes
C18 N2 C24 126.96(12) . . . yes
Al1 C1 C2 125.58(10) . . . yes
Al1 C1 C6 118.32(10) . . . yes
C2 C1 C6 115.86(12) . . . no
C1 C2 C3 121.29(13) . . . no
C1 C2 C7A 121.0(4) . . . no
C1 C2 C7D 121.6(5) . . . no
C3 C2 C7A 117.7(4) . . . no
C3 C2 C7D 117.0(5) . . . no
C2 C3 C4 122.07(13) . . . no
C3 C4 C5 117.46(13) . . . no
C3 C4 C10 121.20(13) . . . no
C5 C4 C10 121.34(13) . . . no
C4 C5 C6 121.70(13) . . . no
C1 C6 C5 121.61(13) . . . no
C1 C6 C13 120.86(12) . . . no
C5 C6 C13 117.43(12) . . . no
C2 C7A C8A 112.5(7) . . . no
C2 C7A C9A 110.7(8) . . . no
C8A C7A C9A 109.8(9) . . . no
C8D C7D C9D 109.9(12) . . . no
C2 C7D C8D 113.9(10) . . . no
C2 C7D C9D 113.6(11) . . . no
C4 C10 C11 112.54(14) . . . no
C11 C10 C12 109.46(13) . . . no
C4 C10 C12 111.52(13) . . . no
C14 C13 C15 109.19(12) . . . no
C6 C13 C14 110.44(12) . . . no
C6 C13 C15 114.31(12) . . . no
Al1 C16 N1 126.03(10) . . . yes
Al1 C16 N2 129.32(10) . . . yes
N1 C16 N2 104.50(12) . . . yes
N1 C17 C18 106.61(13) . . . yes
N1 C17 C22 125.68(13) . . . yes
C18 C17 C22 127.71(14) . . . no
N2 C18 C23 125.58(14) . . . yes
N2 C18 C17 106.75(12) . . . yes
C17 C18 C23 127.60(14) . . . no
N1 C19 C20 112.18(12) . . . yes
N1 C19 C21 112.04(13) . . . yes
C20 C19 C21 111.97(13) . . . no
C25 C24 C26 111.67(14) . . . no
N2 C24 C26 112.20(13) . . . yes
N2 C24 C25 112.45(13) . . . yes
Al1 C27 C28 132.53(10) . . . yes
Al1 C27 C27 107.09(10) . . 2_655 yes
C27 C27 C28 120.30(12) 2_655 . . no
C27 C28 C29 122.95(13) . . . no
C27 C28 C33 119.72(12) . . . no
C29 C28 C33 117.25(13) . . . no
C28 C29 C30 121.34(13) . . . no
C29 C30 C31 120.46(14) . . . no
C30 C31 C32 119.17(15) . . . no
C31 C32 C33 120.34(15) . . . no
C28 C33 C32 121.41(14) . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C2 C7A H7A 108.00 . . . no
C8A C7A H7A 108.00 . . . no
C9A C7A H7A 108.00 . . . no
C2 C7D H7D 106.00 . . . no
C8D C7D H7D 106.00 . . . no
C9D C7D H7D 106.00 . . . no
H8A C8A H8B 109.00 . . . no
H8A C8A H8C 109.00 . . . no
H8B C8A H8C 110.00 . . . no
C7A C8A H8A 109.00 . . . no
C7A C8A H8B 109.00 . . . no
C7A C8A H8C 109.00 . . . no
H8D C8D H8E 109.00 . . . no
H8D C8D H8F 109.00 . . . no
H8E C8D H8F 110.00 . . . no
C7D C8D H8D 109.00 . . . no
C7D C8D H8E 109.00 . . . no
C7D C8D H8F 109.00 . . . no
C7A C9A H9A 110.00 . . . no
H9A C9A H9B 110.00 . . . no
H9A C9A H9C 109.00 . . . no
H9B C9A H9C 109.00 . . . no
C7A C9A H9B 109.00 . . . no
C7A C9A H9C 109.00 . . . no
H9D C9D H9E 109.00 . . . no
C7D C9D H9D 109.00 . . . no
H9D C9D H9F 109.00 . . . no
H9E C9D H9F 110.00 . . . no
C7D C9D H9E 109.00 . . . no
C7D C9D H9F 109.00 . . . no
C12 C10 H10 108.00 . . . no
C4 C10 H10 108.00 . . . no
C11 C10 H10 108.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C6 C13 H13 108.00 . . . no
C14 C13 H13 108.00 . . . no
C15 C13 H13 108.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
C13 C14 H14B 109.00 . . . no
H14B C14 H14C 109.00 . . . no
H14A C14 H14C 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15A 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C21 C19 H19 107.00 . . . no
C20 C19 H19 107.00 . . . no
N1 C19 H19 107.00 . . . no
C19 C20 H20C 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20A 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C18 C23 H23C 109.00 . . . no
C18 C23 H23A 109.00 . . . no
C18 C23 H23B 109.00 . . . no
H23B C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
N2 C24 H24 107.00 . . . no
C25 C24 H24 107.00 . . . no
C26 C24 H24 107.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C28 C33 H33 119.00 . . . no
C32 C33 H33 119.00 . . . no
C35 C34 C35 120.4(2) . . 2_755 no
C34 C35 C36 119.9(2) . . . no
C35 C36 C37 120.1(2) . . . no
C36 C37 C36 119.6(2) . . 2_755 no
C35 C34 H34 120.00 . . . no
C35 C34 H34 120.00 2_755 . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C36 C37 H37 120.00 2_755 . . no

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
C16 Al1 C1 C2 -117.55(12) . . . . no
C16 Al1 C1 C6 68.46(11) . . . . no
C27 Al1 C1 C2 2.09(14) . . . . no
C27 Al1 C1 C6 -171.90(10) . . . . no
Al1 Al1 C1 C2 89.83(12) 2_655 . . . no
Al1 Al1 C1 C6 -84.16(11) 2_655 . . . no
C1 Al1 C16 N1 49.61(13) . . . . no
C1 Al1 C16 N2 -125.21(13) . . . . no
C27 Al1 C16 N1 -79.43(13) . . . . no
C27 Al1 C16 N2 105.75(13) . . . . no
Al1 Al1 C16 N1 -160.46(10) 2_655 . . . no
Al1 Al1 C16 N2 24.73(15) 2_655 . . . no
C1 Al1 C27 C28 -69.14(14) . . . . no
C1 Al1 C27 C27 107.70(10) . . . 2_655 no
C16 Al1 C27 C28 47.71(14) . . . . no
C16 Al1 C27 C27 -135.45(9) . . . 2_655 no
Al1 Al1 C27 C28 173.80(13) 2_655 . . . no
Al1 Al1 C27 C27 -9.36(8) 2_655 . . 2_655 no
C1 Al1 Al1 C1 133.04(7) . . 2_655 2_655 no
C1 Al1 Al1 C16 -11.69(7) . . 2_655 2_655 no
C1 Al1 Al1 C27 -110.31(6) . . 2_655 2_655 no
C16 Al1 Al1 C1 -11.69(7) . . 2_655 2_655 no
C16 Al1 Al1 C16 -156.41(7) . . 2_655 2_655 no
C16 Al1 Al1 C27 104.97(6) . . 2_655 2_655 no
C27 Al1 Al1 C1 -110.31(6) . . 2_655 2_655 no
C27 Al1 Al1 C16 104.97(6) . . 2_655 2_655 no
C27 Al1 Al1 C27 6.34(5) . . 2_655 2_655 no
C17 N1 C16 Al1 -174.64(10) . . . . no
C17 N1 C16 N2 1.22(15) . . . . no
C19 N1 C16 Al1 6.43(19) . . . . no
C19 N1 C16 N2 -177.71(12) . . . . no
C16 N1 C17 C18 -1.28(17) . . . . no
C16 N1 C17 C22 178.47(14) . . . . no
C19 N1 C17 C18 177.59(13) . . . . no
C19 N1 C17 C22 -2.7(2) . . . . no
C16 N1 C19 C20 125.72(14) . . . . no
C16 N1 C19 C21 -107.33(15) . . . . no
C17 N1 C19 C20 -53.04(19) . . . . no
C17 N1 C19 C21 73.91(18) . . . . no
C18 N2 C16 Al1 174.95(10) . . . . no
C18 N2 C16 N1 -0.72(15) . . . . no
C24 N2 C16 Al1 -6.2(2) . . . . no
C24 N2 C16 N1 178.12(12) . . . . no
C16 N2 C18 C17 -0.04(17) . . . . no
C16 N2 C18 C23 177.02(14) . . . . no
C24 N2 C18 C17 -178.81(13) . . . . no
C24 N2 C18 C23 -1.8(2) . . . . no
C16 N2 C24 C25 -115.54(15) . . . . no
C16 N2 C24 C26 117.59(15) . . . . no
C18 N2 C24 C25 63.11(19) . . . . no
C18 N2 C24 C26 -63.76(19) . . . . no
Al1 C1 C2 C3 -172.82(10) . . . . no
Al1 C1 C2 C7A 9.7(5) . . . . no
C6 C1 C2 C3 1.31(19) . . . . no
C6 C1 C2 C7A -176.2(4) . . . . no
Al1 C1 C6 C5 173.64(11) . . . . no
Al1 C1 C6 C13 -10.07(17) . . . . no
C2 C1 C6 C5 -0.9(2) . . . . no
C2 C1 C6 C13 175.36(12) . . . . no
C1 C2 C3 C4 -0.5(2) . . . . no
C7A C2 C3 C4 177.1(4) . . . . no
C1 C2 C7A C8A 122.7(6) . . . . no
C1 C2 C7A C9A -114.1(6) . . . . no
C3 C2 C7A C8A -54.9(8) . . . . no
C3 C2 C7A C9A 68.3(7) . . . . no
C2 C3 C4 C5 -0.7(2) . . . . no
C2 C3 C4 C10 178.60(13) . . . . no
C3 C4 C5 C6 1.1(2) . . . . no
C10 C4 C5 C6 -178.22(14) . . . . no
C3 C4 C10 C11 119.85(16) . . . . no
C3 C4 C10 C12 -116.69(15) . . . . no
C5 C4 C10 C11 -60.85(19) . . . . no
C5 C4 C10 C12 62.61(18) . . . . no
C4 C5 C6 C1 -0.3(2) . . . . no
C4 C5 C6 C13 -176.68(13) . . . . no
C1 C6 C13 C14 -99.24(15) . . . . no
C1 C6 C13 C15 137.18(14) . . . . no
C5 C6 C13 C14 77.20(16) . . . . no
C5 C6 C13 C15 -46.38(19) . . . . no
N1 C17 C18 N2 0.77(16) . . . . no
N1 C17 C18 C23 -176.20(15) . . . . no
C22 C17 C18 N2 -178.97(14) . . . . no
C22 C17 C18 C23 4.1(3) . . . . no
Al1 C27 C28 C29 116.18(14) . . . . no
Al1 C27 C28 C33 -67.15(18) . . . . no
C27 C27 C28 C29 -60.32(19) 2_655 . . . no
C27 C27 C28 C33 116.34(15) 2_655 . . . no
Al1 C27 C27 Al1 11.97(10) . . 2_655 2_655 no
Al1 C27 C27 C28 -170.73(10) . . 2_655 2_655 no
C28 C27 C27 Al1 -170.73(10) . . 2_655 2_655 no
C28 C27 C27 C28 6.58(19) . . 2_655 2_655 no
C27 C28 C29 C30 174.74(14) . . . . no
C33 C28 C29 C30 -2.0(2) . . . . no
C27 C28 C33 C32 -174.53(14) . . . . no
C29 C28 C33 C32 2.3(2) . . . . no
C28 C29 C30 C31 0.3(2) . . . . no
C29 C30 C31 C32 1.1(3) . . . . no
C30 C31 C32 C33 -0.8(3) . . . . no
C31 C32 C33 C28 -1.0(2) . . . . no
C35 C34 C35 C36 -0.1(3) 2_755 . . . no
C34 C35 C36 C37 0.2(3) . . . . no
C35 C36 C37 C36 -0.1(3) . . . 2_755 no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_weeca1_9_fine
_database_code_depnum_ccdc_archive 'CCDC 1989171'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;TU Munich
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H104 Al2 N6'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C70 H104 Al2 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1083.55
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   21.6994(18)
_cell_length_b                   15.8898(18)
_cell_length_c                   20.777(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.177(8)
_cell_angle_gamma                90
_cell_volume                     7163.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9252
_cell_measurement_theta_min      2.5208
_cell_measurement_theta_max      25.1702
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear red'

_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.267
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           8 s per frame
dx                                  40 mm
9999 frames measured in 99 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            101077
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6569
# number of observed reflections (> n sig(I))
_reflns_number_gt                5490
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0554P)²+32.2092P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6569
_refine_ls_number_parameters     510
_refine_ls_number_restraints     552
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1843
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.066

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al Uani 0.54440(4) 0.24619(5) 0.30382(4) 1.000 0.0179(2) d . . .
N1 N Uani 0.64297(11) 0.11506(16) 0.35414(12) 1.000 0.0226(7) d . . .
N2 N Uani 0.60811(12) 0.19389(18) 0.43013(12) 1.000 0.0274(8) d . . .
N3 N Uani 0.59183(11) 0.17956(16) 0.17810(11) 1.000 0.0215(7) d . . .
C1A C Uani 0.5739(2) 0.3655(4) 0.3235(8) 0.423(3) 0.0261(5) d DUP A 1
C1D C Uani 0.5702(2) 0.3645(3) 0.3288(6) 0.577(3) 0.0260(5) d DUP A 2
C2A C Uani 0.5385(2) 0.4360(3) 0.3439(3) 0.423(3) 0.0266(5) d DUP A 1
C2D C Uani 0.53273(18) 0.4240(3) 0.3617(3) 0.577(3) 0.0266(5) d DUP A 2
C3A C Uani 0.5671(2) 0.5117(3) 0.3612(4) 0.423(3) 0.0267(5) d DUP A 1
C3D C Uani 0.5571(2) 0.5007(3) 0.3830(3) 0.577(3) 0.0267(5) d DUP A 2
C4A C Uani 0.6296(2) 0.5244(3) 0.3546(4) 0.423(3) 0.0268(5) d DUP A 1
C4D C Uani 0.6185(2) 0.5209(3) 0.3766(3) 0.577(3) 0.0267(5) d DUP A 2
C5A C Uani 0.6638(2) 0.4590(3) 0.3292(4) 0.423(3) 0.0263(5) d DUP A 1
C5D C Uani 0.6556(2) 0.4636(3) 0.3451(3) 0.577(3) 0.0262(5) d DUP A 2
C6A C Uani 0.6374(2) 0.3812(3) 0.3140(5) 0.423(3) 0.0259(5) d DUP A 1
C6D C Uani 0.63288(19) 0.3872(3) 0.3216(4) 0.577(3) 0.0258(5) d DUP A 2
C7A C Uani 0.4688(2) 0.4331(4) 0.3504(3) 0.423(3) 0.0270(6) d DUP A 1
C7D C Uani 0.46421(19) 0.4109(3) 0.3728(3) 0.577(3) 0.0274(5) d DUP A 2
C8A C Uani 0.4485(3) 0.4409(5) 0.4211(3) 0.423(3) 0.0289(8) d DUP A 1
C8D C Uani 0.4484(2) 0.4127(4) 0.4451(3) 0.577(3) 0.0305(9) d DUP A 2
C9A C Uani 0.4374(3) 0.5009(4) 0.3102(4) 0.423(3) 0.0270(10) d DUP A 1
C9D C Uani 0.4256(2) 0.4761(4) 0.3373(3) 0.577(3) 0.0297(8) d DUP A 2
C10A C Uani 0.6622(2) 0.6045(3) 0.3767(2) 0.423(3) 0.0280(5) d DUP A 1
C10D C Uani 0.64483(18) 0.6057(3) 0.3978(2) 0.577(3) 0.0276(5) d DUP A 2
C11A C Uani 0.6191(3) 0.6773(4) 0.3871(4) 0.423(3) 0.0302(8) d DUP A 1
C11D C Uani 0.6479(3) 0.6688(3) 0.3440(3) 0.577(3) 0.0299(8) d DUP A 2
C12A C Uani 0.7001(4) 0.5896(4) 0.4382(4) 0.423(3) 0.0290(8) d DUP A 1
C12D C Uani 0.7091(3) 0.5961(3) 0.4281(3) 0.577(3) 0.0289(8) d DUP A 2
C13A C Uani 0.6808(2) 0.3151(3) 0.2858(4) 0.423(3) 0.0258(5) d DUP A 1
C13D C Uani 0.6801(2) 0.3275(3) 0.2921(3) 0.577(3) 0.0257(5) d DUP A 2
C14A C Uani 0.7272(4) 0.2854(5) 0.3361(4) 0.423(3) 0.0263(8) d DUP A 1
C14D C Uani 0.7275(3) 0.2999(4) 0.3422(3) 0.577(3) 0.0264(8) d DUP A 2
C15A C Uani 0.7152(4) 0.3461(5) 0.2266(4) 0.423(3) 0.0273(8) d DUP A 1
C15D C Uani 0.7134(3) 0.3653(4) 0.2346(3) 0.577(3) 0.0275(8) d DUP A 2
C16 C Uani 0.60035(13) 0.17528(19) 0.36681(14) 1.000 0.0221(9) d . . .
C17 C Uani 0.67795(15) 0.0974(2) 0.40888(16) 1.000 0.0305(10) d . . .
C18 C Uani 0.65594(15) 0.1462(2) 0.45651(16) 1.000 0.0352(11) d . . .
C19 C Uani 0.64747(14) 0.07218(19) 0.29115(15) 1.000 0.0245(9) d . . .
C20 C Uani 0.63556(16) -0.0219(2) 0.29749(19) 1.000 0.0354(10) d . . .
C21 C Uani 0.70699(14) 0.0912(2) 0.25558(17) 1.000 0.0305(10) d . . .
C22 C Uani 0.73161(16) 0.0373(3) 0.41178(19) 1.000 0.0419(11) d . . .
C23 C Uani 0.67826(19) 0.1496(3) 0.52466(18) 1.000 0.0524(14) d . . .
C24 C Uani 0.56966(16) 0.2563(2) 0.46416(16) 1.000 0.0352(10) d . . .
C25 C Uani 0.53053(18) 0.2154(3) 0.51604(18) 1.000 0.0473(14) d . . .
C26 C Uani 0.60730(19) 0.3309(3) 0.4886(2) 1.000 0.0490(14) d . . .
C27 C Uani 0.54727(12) 0.21745(17) 0.20726(13) 1.000 0.0178(8) d . . .
C28 C Uani 0.59034(13) 0.1469(2) 0.11494(14) 1.000 0.0255(9) d . . .
C29 C Uani 0.56025(15) 0.0704(2) 0.10169(17) 1.000 0.0354(11) d . . .
C30 C Uani 0.5674(2) 0.0348(3) 0.0411(2) 1.000 0.0557(16) d . . .
C31 C Uani 0.6021(2) 0.0728(4) -0.0061(2) 1.000 0.071(2) d . . .
C32 C Uani 0.63212(19) 0.1468(4) 0.00789(18) 1.000 0.0580(16) d . . .
C33 C Uani 0.62811(15) 0.1844(3) 0.06795(16) 1.000 0.0365(10) d . . .
C34 C Uani 0.52426(17) 0.0255(2) 0.1525(2) 1.000 0.0413(13) d . . .
C35 C Uani 0.66564(17) 0.2594(3) 0.08497(18) 1.000 0.0438(13) d . . .
H3A H Uiso 0.54261 0.55598 0.37817 0.423(3) 0.0320 c RUP A 1
H3D H Uiso 0.53031 0.54035 0.40264 0.577(3) 0.0320 c RUP A 2
H5A H Uiso 0.70654 0.46716 0.32197 0.423(3) 0.0320 c RUP A 1
H5D H Uiso 0.69800 0.47654 0.33932 0.577(3) 0.0310 c RUP A 2
H7A H Uiso 0.45450 0.37716 0.33407 0.423(3) 0.0320 c RUP A 1
H7D H Uiso 0.45292 0.35408 0.35572 0.577(3) 0.0330 c RUP A 2
H8A H Uiso 0.46340 0.49435 0.43886 0.423(3) 0.0430 c RUP A 1
H8B H Uiso 0.46575 0.39413 0.44608 0.423(3) 0.0430 c RUP A 1
H8C H Uiso 0.40340 0.43926 0.42347 0.423(3) 0.0430 c RUP A 1
H8D H Uiso 0.46104 0.46680 0.46352 0.577(3) 0.0460 c RUP A 2
H8E H Uiso 0.47023 0.36699 0.46720 0.577(3) 0.0460 c RUP A 2
H8F H Uiso 0.40388 0.40538 0.45061 0.577(3) 0.0460 c RUP A 2
H9A H Uiso 0.45296 0.49865 0.26601 0.423(3) 0.0400 c RUP A 1
H9B H Uiso 0.44626 0.55629 0.32877 0.423(3) 0.0400 c RUP A 1
H9C H Uiso 0.39279 0.49132 0.31000 0.423(3) 0.0400 c RUP A 1
H9D H Uiso 0.43453 0.47338 0.29118 0.577(3) 0.0450 c RUP A 2
H9E H Uiso 0.43565 0.53242 0.35357 0.577(3) 0.0450 c RUP A 2
H9F H Uiso 0.38177 0.46466 0.34441 0.577(3) 0.0450 c RUP A 2
H10A H Uiso 0.69159 0.62113 0.34197 0.423(3) 0.0340 c RUP A 1
H10D H Uiso 0.61683 0.62902 0.43149 0.577(3) 0.0330 c RUP A 2
H11A H Uiso 0.64312 0.72902 0.39283 0.423(3) 0.0450 c RUP A 1
H11B H Uiso 0.59426 0.66702 0.42554 0.423(3) 0.0450 c RUP A 1
H11C H Uiso 0.59199 0.68329 0.34956 0.423(3) 0.0450 c RUP A 1
H11D H Uiso 0.67873 0.65072 0.31249 0.577(3) 0.0450 c RUP A 2
H11E H Uiso 0.65951 0.72387 0.36142 0.577(3) 0.0450 c RUP A 2
H11F H Uiso 0.60752 0.67286 0.32300 0.577(3) 0.0450 c RUP A 2
H12A H Uiso 0.73373 0.55036 0.42896 0.423(3) 0.0430 c RUP A 1
H12B H Uiso 0.67346 0.56579 0.47156 0.423(3) 0.0430 c RUP A 1
H12C H Uiso 0.71719 0.64321 0.45324 0.423(3) 0.0430 c RUP A 1
H12D H Uiso 0.73802 0.57546 0.39565 0.577(3) 0.0430 c RUP A 2
H12E H Uiso 0.70706 0.55586 0.46384 0.577(3) 0.0430 c RUP A 2
H12F H Uiso 0.72310 0.65077 0.44431 0.577(3) 0.0430 c RUP A 2
H13A H Uiso 0.65530 0.26551 0.27269 0.423(3) 0.0310 c RUP A 1
H13D H Uiso 0.65771 0.27614 0.27694 0.577(3) 0.0310 c RUP A 2
H14A H Uiso 0.74894 0.23565 0.31996 0.423(3) 0.0390 c RUP A 1
H14B H Uiso 0.70558 0.27103 0.37594 0.423(3) 0.0390 c RUP A 1
H14C H Uiso 0.75700 0.33040 0.34470 0.423(3) 0.0390 c RUP A 1
H14D H Uiso 0.75541 0.25843 0.32309 0.577(3) 0.0400 c RUP A 2
H14E H Uiso 0.70628 0.27468 0.37901 0.577(3) 0.0400 c RUP A 2
H14F H Uiso 0.75122 0.34891 0.35662 0.577(3) 0.0400 c RUP A 2
H15A H Uiso 0.73821 0.29933 0.20758 0.423(3) 0.0410 c RUP A 1
H15B H Uiso 0.74383 0.39090 0.23912 0.423(3) 0.0410 c RUP A 1
H15C H Uiso 0.68557 0.36799 0.19508 0.423(3) 0.0410 c RUP A 1
H15D H Uiso 0.74449 0.32552 0.21897 0.577(3) 0.0410 c RUP A 2
H15E H Uiso 0.73359 0.41785 0.24752 0.577(3) 0.0410 c RUP A 2
H15F H Uiso 0.68362 0.37691 0.20015 0.577(3) 0.0410 c RUP A 2
H19 H Uiso 0.61332 0.09516 0.26392 1.000 0.0290 c RU . .
H20A H Uiso 0.63173 -0.04688 0.25455 1.000 0.0530 c RU . .
H20B H Uiso 0.59733 -0.03099 0.32147 1.000 0.0530 c RU . .
H20C H Uiso 0.66997 -0.04828 0.32052 1.000 0.0530 c RU . .
H21A H Uiso 0.70512 0.06657 0.21237 1.000 0.0460 c RU . .
H21B H Uiso 0.74184 0.06695 0.27928 1.000 0.0460 c RU . .
H21C H Uiso 0.71237 0.15224 0.25217 1.000 0.0460 c RU . .
H22A H Uiso 0.71630 -0.02012 0.41825 1.000 0.0630 c RU . .
H22B H Uiso 0.75877 0.05280 0.44764 1.000 0.0630 c RU . .
H22C H Uiso 0.75466 0.04004 0.37134 1.000 0.0630 c RU . .
H23A H Uiso 0.71284 0.11057 0.53016 1.000 0.0790 c RU . .
H23B H Uiso 0.64472 0.13353 0.55364 1.000 0.0790 c RU . .
H23C H Uiso 0.69185 0.20692 0.53481 1.000 0.0790 c RU . .
H24 H Uiso 0.54025 0.27938 0.43149 1.000 0.0420 c RU . .
H25A H Uiso 0.50795 0.16773 0.49762 1.000 0.0710 c RU . .
H25B H Uiso 0.50120 0.25672 0.53297 1.000 0.0710 c RU . .
H25C H Uiso 0.55723 0.19552 0.55099 1.000 0.0710 c RU . .
H26A H Uiso 0.63128 0.35463 0.45307 1.000 0.0730 c RU . .
H26B H Uiso 0.63533 0.31199 0.52274 1.000 0.0730 c RU . .
H26C H Uiso 0.57948 0.37396 0.50569 1.000 0.0730 c RU . .
H30 H Uiso 0.54786 -0.01729 0.03193 1.000 0.0670 c RU . .
H31 H Uiso 0.60517 0.04830 -0.04772 1.000 0.0850 c RU . .
H32 H Uiso 0.65631 0.17287 -0.02449 1.000 0.0700 c RU . .
H34A H Uiso 0.50855 -0.02771 0.13510 1.000 0.0620 c RU . .
H34B H Uiso 0.48961 0.06077 0.16606 1.000 0.0620 c RU . .
H34C H Uiso 0.55102 0.01402 0.18952 1.000 0.0620 c RU . .
H35A H Uiso 0.68539 0.28158 0.04614 1.000 0.0660 c RU . .
H35B H Uiso 0.69734 0.24342 0.11636 1.000 0.0660 c RU . .
H35C H Uiso 0.63895 0.30272 0.10361 1.000 0.0660 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1D 2.029(6) . . yes
Al1 C16 2.109(3) . . yes
Al1 C27 2.059(3) . . yes
Al1 C1A 2.042(7) . . yes
Al1 C27 2.053(3) . 2_655 yes
N1 C16 1.357(4) . . yes
N1 C17 1.394(4) . . yes
N1 C19 1.479(4) . . yes
N2 C16 1.358(4) . . yes
N2 C18 1.396(4) . . yes
N2 C24 1.478(4) . . yes
N3 C27 1.292(4) . . yes
N3 C28 1.411(4) . . yes
C1A C6A 1.415(7) . . no
C1A C2A 1.424(9) . . no
C1D C2D 1.423(9) . . no
C1D C6D 1.416(6) . . no
C2A C3A 1.400(7) . . no
C2A C7A 1.520(6) . . no
C2D C3D 1.400(7) . . no
C2D C7D 1.520(6) . . no
C3A C4A 1.378(6) . . no
C3D C4D 1.377(6) . . no
C4A C5A 1.383(8) . . no
C4A C10A 1.526(7) . . no
C4D C5D 1.382(7) . . no
C4D C10D 1.528(7) . . no
C5A C6A 1.398(7) . . no
C5D C6D 1.398(7) . . no
C6A C13A 1.529(8) . . no
C6D C13D 1.526(7) . . no
C7A C8A 1.540(9) . . no
C7A C9A 1.523(9) . . no
C7D C8D 1.542(9) . . no
C7D C9D 1.522(8) . . no
C10A C11A 1.504(8) . . no
C10A C12A 1.536(9) . . no
C10D C11D 1.503(7) . . no
C10D C12D 1.536(8) . . no
C13A C14A 1.524(11) . . no
C13A C15A 1.523(11) . . no
C13D C15D 1.522(8) . . no
C13D C14D 1.526(8) . . no
C17 C18 1.346(5) . . no
C17 C22 1.507(5) . . no
C18 C23 1.496(5) . . no
C19 C20 1.523(4) . . no
C19 C21 1.520(4) . . no
C24 C25 1.520(5) . . no
C24 C26 1.526(6) . . no
C28 C29 1.407(4) . . no
C28 C33 1.409(5) . . no
C29 C30 1.389(6) . . no
C29 C34 1.496(5) . . no
C30 C31 1.378(6) . . no
C31 C32 1.375(8) . . no
C32 C33 1.387(6) . . no
C33 C35 1.486(6) . . no
C3A H3A 0.9500 . . no
C3D H3D 0.9500 . . no
C5A H5A 0.9500 . . no
C5D H5D 0.9500 . . no
C7A H7A 1.0000 . . no
C7D H7D 1.0000 . . no
C8A H8B 0.9800 . . no
C8A H8C 0.9800 . . no
C8A H8A 0.9800 . . no
C8D H8F 0.9800 . . no
C8D H8D 0.9800 . . no
C8D H8E 0.9800 . . no
C9A H9A 0.9800 . . no
C9A H9B 0.9800 . . no
C9A H9C 0.9800 . . no
C9D H9E 0.9800 . . no
C9D H9F 0.9800 . . no
C9D H9D 0.9800 . . no
C10A H10A 1.0000 . . no
C10D H10D 1.0000 . . no
C11A H11A 0.9800 . . no
C11A H11C 0.9800 . . no
C11A H11B 0.9800 . . no
C11D H11E 0.9800 . . no
C11D H11F 0.9800 . . no
C11D H11D 0.9800 . . no
C12A H12A 0.9800 . . no
C12A H12B 0.9800 . . no
C12A H12C 0.9800 . . no
C12D H12D 0.9800 . . no
C12D H12F 0.9800 . . no
C12D H12E 0.9800 . . no
C13A H13A 1.0000 . . no
C13D H13D 1.0000 . . no
C14A H14B 0.9800 . . no
C14A H14A 0.9800 . . no
C14A H14C 0.9800 . . no
C14D H14F 0.9800 . . no
C14D H14D 0.9800 . . no
C14D H14E 0.9800 . . no
C15A H15B 0.9800 . . no
C15A H15A 0.9800 . . no
C15A H15C 0.9800 . . no
C15D H15D 0.9800 . . no
C15D H15E 0.9800 . . no
C15D H15F 0.9800 . . no
C19 H19 1.0000 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24 1.0000 . . no
C25 H25B 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1D Al1 C16 100.3(3) . . . yes
C1D Al1 C27 116.5(4) . . . yes
C1D Al1 C27 120.09(15) . . 2_655 yes
C16 Al1 C27 117.85(12) . . . yes
C1A Al1 C16 101.1(3) . . . yes
C16 Al1 C27 120.43(12) . . 2_655 yes
C1A Al1 C27 113.0(5) . . . yes
C27 Al1 C27 82.74(11) . . 2_655 yes
C1A Al1 C27 122.14(15) . . 2_655 yes
C16 N1 C17 110.7(2) . . . yes
C16 N1 C19 122.9(2) . . . yes
C17 N1 C19 126.3(3) . . . yes
C16 N2 C18 110.6(3) . . . yes
C16 N2 C24 122.8(3) . . . yes
C18 N2 C24 126.6(3) . . . yes
C27 N3 C28 126.3(2) . . . yes
Al1 C1A C2A 128.4(3) . . . yes
Al1 C1A C6A 116.2(5) . . . yes
C2A C1A C6A 115.4(5) . . . no
C2D C1D C6D 115.6(5) . . . no
Al1 C1D C2D 125.5(4) . . . yes
Al1 C1D C6D 118.3(4) . . . yes
C1A C2A C3A 120.9(4) . . . no
C1A C2A C7A 122.7(5) . . . no
C3A C2A C7A 116.4(4) . . . no
C3D C2D C7D 116.1(4) . . . no
C1D C2D C3D 121.0(4) . . . no
C1D C2D C7D 122.9(4) . . . no
C2A C3A C4A 122.4(5) . . . no
C2D C3D C4D 122.5(4) . . . no
C3A C4A C5A 117.2(5) . . . no
C3A C4A C10A 123.2(5) . . . no
C5A C4A C10A 119.5(4) . . . no
C5D C4D C10D 120.0(4) . . . no
C3D C4D C5D 117.2(5) . . . no
C3D C4D C10D 122.6(4) . . . no
C4A C5A C6A 122.1(4) . . . no
C4D C5D C6D 122.2(4) . . . no
C1A C6A C13A 122.3(5) . . . no
C5A C6A C13A 116.2(4) . . . no
C1A C6A C5A 121.5(6) . . . no
C5D C6D C13D 116.3(4) . . . no
C1D C6D C5D 121.5(5) . . . no
C1D C6D C13D 122.0(5) . . . no
C2A C7A C8A 111.7(5) . . . no
C2A C7A C9A 111.9(5) . . . no
C8A C7A C9A 109.7(5) . . . no
C2D C7D C8D 111.5(4) . . . no
C8D C7D C9D 109.6(4) . . . no
C2D C7D C9D 111.8(4) . . . no
C4A C10A C12A 111.6(5) . . . no
C4A C10A C11A 113.4(4) . . . no
C11A C10A C12A 109.3(5) . . . no
C4D C10D C11D 113.0(4) . . . no
C11D C10D C12D 109.2(4) . . . no
C4D C10D C12D 111.6(4) . . . no
C6A C13A C15A 113.1(5) . . . no
C6A C13A C14A 110.9(7) . . . no
C14A C13A C15A 109.3(5) . . . no
C6D C13D C14D 110.9(5) . . . no
C6D C13D C15D 113.0(5) . . . no
C14D C13D C15D 109.2(4) . . . no
Al1 C16 N2 123.7(2) . . . yes
Al1 C16 N1 130.4(2) . . . yes
N1 C16 N2 105.0(2) . . . yes
C18 C17 C22 127.7(3) . . . no
N1 C17 C18 106.9(3) . . . yes
N1 C17 C22 125.4(3) . . . yes
N2 C18 C17 106.8(3) . . . yes
N2 C18 C23 126.2(3) . . . yes
C17 C18 C23 127.0(3) . . . no
N1 C19 C20 111.4(3) . . . yes
N1 C19 C21 113.4(3) . . . yes
C20 C19 C21 112.5(3) . . . no
N2 C24 C25 111.7(3) . . . yes
N2 C24 C26 112.2(3) . . . yes
C25 C24 C26 113.3(3) . . . no
Al1 C27 Al1 91.59(11) . . 2_655 yes
Al1 C27 N3 125.8(2) . . . yes
Al1 C27 N3 141.0(2) 2_655 . . yes
C29 C28 C33 120.0(3) . . . no
N3 C28 C29 120.6(3) . . . yes
N3 C28 C33 118.5(3) . . . yes
C28 C29 C34 121.1(3) . . . no
C30 C29 C34 120.4(3) . . . no
C28 C29 C30 118.4(3) . . . no
C29 C30 C31 122.0(4) . . . no
C30 C31 C32 119.0(4) . . . no
C31 C32 C33 121.9(4) . . . no
C28 C33 C35 119.6(3) . . . no
C32 C33 C35 121.6(4) . . . no
C28 C33 C32 118.7(4) . . . no
C2A C3A H3A 119.00 . . . no
C4A C3A H3A 119.00 . . . no
C4D C3D H3D 119.00 . . . no
C2D C3D H3D 119.00 . . . no
C6A C5A H5A 119.00 . . . no
C4A C5A H5A 119.00 . . . no
C6D C5D H5D 119.00 . . . no
C4D C5D H5D 119.00 . . . no
C8A C7A H7A 108.00 . . . no
C9A C7A H7A 108.00 . . . no
C2A C7A H7A 108.00 . . . no
C9D C7D H7D 108.00 . . . no
C2D C7D H7D 108.00 . . . no
C8D C7D H7D 108.00 . . . no
C7A C8A H8A 109.00 . . . no
C7A C8A H8B 110.00 . . . no
C7A C8A H8C 110.00 . . . no
H8A C8A H8B 109.00 . . . no
H8A C8A H8C 109.00 . . . no
H8B C8A H8C 109.00 . . . no
H8E C8D H8F 109.00 . . . no
C7D C8D H8F 110.00 . . . no
C7D C8D H8D 110.00 . . . no
C7D C8D H8E 110.00 . . . no
H8D C8D H8E 109.00 . . . no
H8D C8D H8F 109.00 . . . no
C7A C9A H9B 109.00 . . . no
C7A C9A H9A 109.00 . . . no
H9A C9A H9B 110.00 . . . no
H9A C9A H9C 109.00 . . . no
C7A C9A H9C 109.00 . . . no
H9B C9A H9C 109.00 . . . no
C7D C9D H9D 110.00 . . . no
C7D C9D H9E 109.00 . . . no
H9E C9D H9F 109.00 . . . no
H9D C9D H9F 110.00 . . . no
C7D C9D H9F 110.00 . . . no
H9D C9D H9E 109.00 . . . no
C11A C10A H10A 107.00 . . . no
C12A C10A H10A 107.00 . . . no
C4A C10A H10A 107.00 . . . no
C12D C10D H10D 108.00 . . . no
C11D C10D H10D 108.00 . . . no
C4D C10D H10D 108.00 . . . no
C10A C11A H11B 109.00 . . . no
C10A C11A H11A 109.00 . . . no
C10A C11A H11C 109.00 . . . no
H11A C11A H11B 110.00 . . . no
H11A C11A H11C 109.00 . . . no
H11B C11A H11C 110.00 . . . no
H11E C11D H11F 110.00 . . . no
C10D C11D H11E 109.00 . . . no
C10D C11D H11F 109.00 . . . no
C10D C11D H11D 109.00 . . . no
H11D C11D H11F 109.00 . . . no
H11D C11D H11E 109.00 . . . no
C10A C12A H12C 109.00 . . . no
C10A C12A H12B 109.00 . . . no
C10A C12A H12A 109.00 . . . no
H12A C12A H12B 110.00 . . . no
H12A C12A H12C 110.00 . . . no
H12B C12A H12C 109.00 . . . no
C10D C12D H12D 110.00 . . . no
C10D C12D H12E 109.00 . . . no
C10D C12D H12F 109.00 . . . no
H12E C12D H12F 109.00 . . . no
H12D C12D H12E 109.00 . . . no
H12D C12D H12F 110.00 . . . no
C14A C13A H13A 108.00 . . . no
C6A C13A H13A 108.00 . . . no
C15A C13A H13A 108.00 . . . no
C15D C13D H13D 108.00 . . . no
C6D C13D H13D 108.00 . . . no
C14D C13D H13D 108.00 . . . no
C13A C14A H14B 110.00 . . . no
C13A C14A H14A 109.00 . . . no
H14A C14A H14C 109.00 . . . no
C13A C14A H14C 109.00 . . . no
H14A C14A H14B 109.00 . . . no
H14B C14A H14C 109.00 . . . no
C13D C14D H14D 109.00 . . . no
H14E C14D H14F 110.00 . . . no
C13D C14D H14F 109.00 . . . no
H14D C14D H14E 110.00 . . . no
C13D C14D H14E 109.00 . . . no
H14D C14D H14F 109.00 . . . no
C13A C15A H15B 109.00 . . . no
C13A C15A H15C 109.00 . . . no
C13A C15A H15A 109.00 . . . no
H15A C15A H15B 110.00 . . . no
H15A C15A H15C 110.00 . . . no
H15B C15A H15C 109.00 . . . no
C13D C15D H15D 110.00 . . . no
C13D C15D H15E 110.00 . . . no
C13D C15D H15F 110.00 . . . no
H15D C15D H15F 109.00 . . . no
H15E C15D H15F 109.00 . . . no
H15D C15D H15E 109.00 . . . no
N1 C19 H19 106.00 . . . no
C20 C19 H19 106.00 . . . no
C21 C19 H19 106.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C19 C20 H20C 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
H21B C21 H21C 109.00 . . . no
H21A C21 H21C 110.00 . . . no
H21A C21 H21B 109.00 . . . no
C17 C22 H22B 110.00 . . . no
C17 C22 H22C 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C18 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C18 C23 H23A 109.00 . . . no
C18 C23 H23B 109.00 . . . no
N2 C24 H24 106.00 . . . no
C26 C24 H24 106.00 . . . no
C25 C24 H24 106.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C29 C30 H30 119.00 . . . no
C31 C30 H30 119.00 . . . no
C30 C31 H31 121.00 . . . no
C32 C31 H31 121.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C32 H32 119.00 . . . no
C29 C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
C29 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
C29 C34 H34A 109.00 . . . no
H34B C34 H34C 110.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no

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
C16 Al1 C1D C2D -110.6(8) . . . . no
C16 Al1 C1D C6D 59.9(8) . . . . no
C27 Al1 C1D C2D 121.0(8) . . . . no
C27 Al1 C1D C6D -68.5(8) . . . . no
C27 Al1 C1D C2D 23.8(10) 2_655 . . . no
C27 Al1 C1D C6D -165.7(6) 2_655 . . . no
C1D Al1 C16 N1 -122.2(4) . . . . no
C1D Al1 C16 N2 44.7(4) . . . . no
C27 Al1 C16 N1 5.2(3) . . . . no
C27 Al1 C16 N2 172.2(2) . . . . no
C27 Al1 C16 N1 103.6(3) 2_655 . . . no
C27 Al1 C16 N2 -89.5(3) 2_655 . . . no
C1D Al1 C27 N3 96.7(3) . . . . no
C1D Al1 C27 Al1 -94.92(17) . . . 2_655 no
C16 Al1 C27 N3 -22.6(3) . . . . no
C16 Al1 C27 Al1 145.83(11) . . . 2_655 no
C27 Al1 C27 N3 -143.2(3) 2_655 . . . no
C27 Al1 C27 Al1 25.16(11) 2_655 . . 2_655 no
C1D Al1 C27 Al1 91.4(4) . . 2_655 2_655 no
C1D Al1 C27 N3 -103.7(5) . . 2_655 2_655 no
C16 Al1 C27 Al1 -143.21(11) . . 2_655 2_655 no
C16 Al1 C27 N3 21.8(4) . . 2_655 2_655 no
C27 Al1 C27 Al1 -25.08(11) . . 2_655 2_655 no
C27 Al1 C27 N3 139.9(3) . . 2_655 2_655 no
C17 N1 C16 Al1 167.6(2) . . . . no
C17 N1 C16 N2 -1.2(3) . . . . no
C19 N1 C16 Al1 -15.8(4) . . . . no
C19 N1 C16 N2 175.5(3) . . . . no
C16 N1 C17 C18 1.2(4) . . . . no
C16 N1 C17 C22 -176.6(3) . . . . no
C19 N1 C17 C18 -175.3(3) . . . . no
C19 N1 C17 C22 6.9(5) . . . . no
C16 N1 C19 C20 -117.6(3) . . . . no
C16 N1 C19 C21 114.4(3) . . . . no
C17 N1 C19 C20 58.6(4) . . . . no
C17 N1 C19 C21 -69.5(4) . . . . no
C18 N2 C16 Al1 -169.0(2) . . . . no
C18 N2 C16 N1 0.8(3) . . . . no
C24 N2 C16 Al1 11.3(4) . . . . no
C24 N2 C16 N1 -178.9(3) . . . . no
C16 N2 C18 C17 -0.1(4) . . . . no
C16 N2 C18 C23 179.6(3) . . . . no
C24 N2 C18 C17 179.6(3) . . . . no
C24 N2 C18 C23 -0.7(5) . . . . no
C16 N2 C24 C25 114.6(3) . . . . no
C16 N2 C24 C26 -116.8(3) . . . . no
C18 N2 C24 C25 -65.0(4) . . . . no
C18 N2 C24 C26 63.5(4) . . . . no
C28 N3 C27 Al1 168.5(2) . . . . no
C28 N3 C27 Al1 7.2(5) . . . 2_655 no
C27 N3 C28 C29 -77.1(4) . . . . no
C27 N3 C28 C33 113.6(4) . . . . no
Al1 C1D C2D C3D 172.9(6) . . . . no
Al1 C1D C2D C7D -10.4(12) . . . . no
C6D C1D C2D C3D 2.1(12) . . . . no
C6D C1D C2D C7D 178.9(7) . . . . no
Al1 C1D C6D C5D -172.0(6) . . . . no
Al1 C1D C6D C13D 3.8(12) . . . . no
C2D C1D C6D C5D -0.5(13) . . . . no
C2D C1D C6D C13D 175.2(7) . . . . no
C1D C2D C3D C4D -3.6(10) . . . . no
C7D C2D C3D C4D 179.5(6) . . . . no
C1D C2D C7D C8D 121.7(7) . . . . no
C1D C2D C7D C9D -115.3(7) . . . . no
C3D C2D C7D C8D -61.4(6) . . . . no
C3D C2D C7D C9D 61.7(7) . . . . no
C2D C3D C4D C5D 3.0(9) . . . . no
C2D C3D C4D C10D 178.0(5) . . . . no
C3D C4D C5D C6D -1.3(9) . . . . no
C10D C4D C5D C6D -176.4(6) . . . . no
C3D C4D C10D C11D -94.6(6) . . . . no
C3D C4D C10D C12D 141.9(6) . . . . no
C5D C4D C10D C11D 80.2(6) . . . . no
C5D C4D C10D C12D -43.4(7) . . . . no
C4D C5D C6D C1D 0.1(11) . . . . no
C4D C5D C6D C13D -175.8(6) . . . . no
C1D C6D C13D C14D -113.2(8) . . . . no
C1D C6D C13D C15D 123.9(8) . . . . no
C5D C6D C13D C14D 62.8(7) . . . . no
C5D C6D C13D C15D -60.2(8) . . . . no
N1 C17 C18 N2 -0.6(4) . . . . no
N1 C17 C18 C23 179.7(3) . . . . no
C22 C17 C18 N2 177.1(3) . . . . no
C22 C17 C18 C23 -2.7(6) . . . . no
N3 C28 C29 C30 -171.0(3) . . . . no
N3 C28 C29 C34 5.6(5) . . . . no
C33 C28 C29 C30 -1.8(5) . . . . no
C33 C28 C29 C34 174.7(3) . . . . no
N3 C28 C33 C32 172.8(3) . . . . no
N3 C28 C33 C35 -3.2(5) . . . . no
C29 C28 C33 C32 3.4(5) . . . . no
C29 C28 C33 C35 -172.6(3) . . . . no
C28 C29 C30 C31 -1.0(6) . . . . no
C34 C29 C30 C31 -177.6(4) . . . . no
C29 C30 C31 C32 2.1(7) . . . . no
C30 C31 C32 C33 -0.4(7) . . . . no
C31 C32 C33 C28 -2.3(6) . . . . no
C31 C32 C33 C35 173.6(4) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C19 H19 N3 1.0000 2.2800 3.141(4) 144.00 . yes


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 0.500 0.240 0.750 198 61 ' '
2 0.000 0.260 0.250 199 61 ' '
3 1.000 0.740 0.750 198 61 ' '
4 0.500 0.760 0.250 199 61 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 1 disordered molecule of Hexane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;




#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_weeca16_0m
_database_code_depnum_ccdc_archive 'CCDC 1989169'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;TU Munich
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H90 Al2 N4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C54 H90 Al2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         849.26
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.4062(10)
_cell_length_b                   18.1378(16)
_cell_length_c                   24.620(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.846(3)
_cell_angle_gamma                90
_cell_volume                     5422.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      2.4012
_cell_measurement_theta_max      25.3407
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.211
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           15 s per frame
dx                                  50 mm
1110 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            73016
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9874
# number of observed reflections (> n sig(I))
_reflns_number_gt                7057
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0928P)²+5.7739P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         9874
_refine_ls_number_parameters     581
_refine_ls_number_restraints     4
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.057

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al Uani 0.40063(7) 0.24678(5) 0.36926(3) 1.000 0.0299(3) d . . .
Al2 Al Uani 0.60051(7) 0.25537(4) 0.35219(3) 1.000 0.0289(3) d . . .
N1 N Uani 0.2979(2) 0.19767(13) 0.46520(9) 1.000 0.0346(8) d . . .
N2 N Uani 0.42595(19) 0.27517(12) 0.49704(8) 1.000 0.0272(7) d . . .
N3 N Uani 0.70848(19) 0.26103(12) 0.25158(9) 1.000 0.0312(7) d . . .
N4 N Uani 0.59071(18) 0.34970(12) 0.24292(9) 1.000 0.0287(7) d . . .
C1 C Uani 0.2641(2) 0.28721(14) 0.31601(10) 1.000 0.0262(8) d . . .
C2 C Uani 0.2252(2) 0.35935(15) 0.32199(10) 1.000 0.0299(8) d . . .
C3 C Uani 0.1465(2) 0.39277(15) 0.28088(11) 1.000 0.0320(9) d . . .
C4 C Uani 0.1018(2) 0.35666(15) 0.23152(11) 1.000 0.0301(8) d . . .
C5 C Uani 0.1366(2) 0.28492(15) 0.22579(11) 1.000 0.0284(8) d . . .
C6 C Uani 0.2154(2) 0.25012(14) 0.26642(10) 1.000 0.0272(8) d . . .
C7 C Uani 0.2693(3) 0.40355(15) 0.37477(11) 1.000 0.0368(10) d . . .
C8 C Uani 0.1794(4) 0.4184(3) 0.40609(18) 1.000 0.091(2) d . . .
C9 C Uani 0.3230(4) 0.4753(2) 0.36365(14) 1.000 0.0644(14) d . . .
C10 C Uani 0.0215(2) 0.39410(16) 0.18505(12) 1.000 0.0367(9) d . . .
C11 C Uani -0.0716(3) 0.4328(2) 0.20549(15) 1.000 0.0528(12) d . . .
C12 C Uani 0.0806(3) 0.4479(2) 0.15354(14) 1.000 0.0517(11) d . . .
C13 C Uani 0.2474(2) 0.17115(15) 0.25558(11) 1.000 0.0328(9) d . . .
C14 C Uani 0.1535(3) 0.11749(17) 0.25634(13) 1.000 0.0454(10) d . . .
C15 C Uani 0.2883(3) 0.16435(18) 0.20141(13) 1.000 0.0461(10) d . . .
C16 C Uani 0.3699(2) 0.24492(14) 0.44915(10) 1.000 0.0271(8) d . . .
C17 C Uani 0.3090(3) 0.19886(19) 0.52297(12) 1.000 0.0448(11) d . . .
C18 C Uani 0.3897(3) 0.24631(17) 0.54237(11) 1.000 0.0374(10) d . . .
C19 C Uani 0.2200(3) 0.15313(18) 0.42490(13) 1.000 0.0443(10) d . . .
C20 C Uani 0.1018(3) 0.1776(3) 0.42186(18) 1.000 0.0748(16) d . . .
C21 C Uani 0.2361(4) 0.0715(2) 0.43535(17) 1.000 0.0674(14) d . . .
C22 C Uani 0.2407(4) 0.1541(3) 0.55538(15) 1.000 0.0738(15) d . . .
C23 C Uani 0.4346(3) 0.2682(2) 0.60174(12) 1.000 0.0613(15) d . . .
C24 C Uani 0.5084(3) 0.33315(18) 0.49745(12) 1.000 0.0423(10) d . . .
C25 C Uani 0.4668(4) 0.4064(2) 0.51284(16) 1.000 0.0674(14) d . . .
C26 C Uani 0.6197(3) 0.3158(2) 0.53317(14) 1.000 0.0599(13) d . . .
C27 C Uani 0.7381(2) 0.27168(15) 0.41304(10) 1.000 0.0277(8) d . . .
C28 C Uani 0.7843(2) 0.21667(15) 0.45204(11) 1.000 0.0321(9) d . . .
C29 C Uani 0.8697(3) 0.23324(16) 0.49692(11) 1.000 0.0364(9) d . . .
C30 C Uani 0.9144(2) 0.30269(17) 0.50594(11) 1.000 0.0362(9) d . . .
C31 C Uani 0.8716(2) 0.35712(16) 0.46777(11) 1.000 0.0352(9) d . . .
C32 C Uani 0.7857(2) 0.34311(15) 0.42277(10) 1.000 0.0293(8) d . . .
C33 C Uani 0.7408(3) 0.13793(16) 0.44661(12) 1.000 0.0397(10) d . . .
C34 C Uani 0.8258(3) 0.08442(19) 0.43268(17) 1.000 0.0612(13) d . . .
C35 C Uani 0.6998(4) 0.1115(2) 0.49779(15) 1.000 0.0636(14) d . . .
C36 C Uani 1.0048(3) 0.32054(19) 0.55591(13) 1.000 0.0474(11) d . . .
C37 C Uani 0.9639(3) 0.3742(2) 0.59442(13) 1.000 0.0606(15) d . . .
C38 C Uani 1.1074(3) 0.3495(2) 0.53879(15) 1.000 0.0615(14) d . . .
C39 C Uani 0.7436(2) 0.40768(15) 0.38478(11) 1.000 0.0331(9) d . . .
C40 C Uani 0.6969(3) 0.46927(17) 0.41549(13) 1.000 0.0478(10) d . . .
C41 C Uani 0.8320(3) 0.4372(2) 0.35606(15) 1.000 0.0535(12) d . . .
C42 C Uani 0.6360(2) 0.29469(14) 0.27790(10) 1.000 0.0275(8) d . . .
C43 C Uani 0.7091(2) 0.29486(17) 0.20075(11) 1.000 0.0351(9) d . . .
C44 C Uani 0.6358(2) 0.35032(17) 0.19522(11) 1.000 0.0365(9) d . . .
C45 C Uani 0.7766(3) 0.19792(17) 0.27655(13) 1.000 0.0444(11) d . . .
C46 C Uani 0.7568(4) 0.1305(2) 0.23938(18) 1.000 0.0788(18) d . . .
C47 C Uani 0.8964(3) 0.2190(3) 0.29407(18) 1.000 0.0733(16) d . . .
C48 C Uani 0.7797(3) 0.2707(2) 0.16108(13) 1.000 0.0493(11) d . . .
C49 C Uani 0.6059(3) 0.4044(2) 0.14834(14) 1.000 0.0578(13) d . . .
C50 C Uani 0.5055(2) 0.39956(15) 0.25614(11) 1.000 0.0324(9) d . . .
C51 C Uani 0.3958(2) 0.38948(19) 0.21645(13) 1.000 0.0423(10) d . . .
C52 C Uani 0.5431(3) 0.47966(17) 0.26063(14) 1.000 0.0443(11) d . . .
C53 C Uani 0.4562(3) 0.14079(16) 0.36499(12) 1.000 0.0351(9) d D . .
C54 C Uani 0.5459(3) 0.15160(16) 0.32932(12) 1.000 0.0359(9) d D . .
H3 H Uiso 0.12279 0.44141 0.28667 1.000 0.0380 c RU . .
H5 H Uiso 0.10567 0.25842 0.19300 1.000 0.0340 c RU . .
H7 H Uiso 0.32654 0.37279 0.39911 1.000 0.0440 c RU . .
H8A H Uiso 0.12233 0.44901 0.38334 1.000 0.1360 c RU . .
H8B H Uiso 0.21031 0.44433 0.44072 1.000 0.1360 c RU . .
H8C H Uiso 0.14709 0.37161 0.41462 1.000 0.1360 c RU . .
H9A H Uiso 0.38305 0.46508 0.34431 1.000 0.0970 c RU . .
H9B H Uiso 0.35263 0.50006 0.39892 1.000 0.0970 c RU . .
H9C H Uiso 0.26831 0.50709 0.34051 1.000 0.0970 c RU . .
H10 H Uiso -0.01228 0.35493 0.15833 1.000 0.0440 c RU . .
H11A H Uiso -0.12619 0.45060 0.17360 1.000 0.0790 c RU . .
H11B H Uiso -0.04190 0.47462 0.22905 1.000 0.0790 c RU . .
H11C H Uiso -0.10676 0.39807 0.22695 1.000 0.0790 c RU . .
H12A H Uiso 0.14035 0.42223 0.14080 1.000 0.0780 c RU . .
H12B H Uiso 0.11110 0.48859 0.17811 1.000 0.0780 c RU . .
H12C H Uiso 0.02823 0.46741 0.12146 1.000 0.0780 c RU . .
H13 H Uiso 0.30971 0.15685 0.28642 1.000 0.0390 c RU . .
H14A H Uiso 0.09093 0.13004 0.22651 1.000 0.0680 c RU . .
H14B H Uiso 0.13112 0.12065 0.29219 1.000 0.0680 c RU . .
H14C H Uiso 0.17809 0.06719 0.25081 1.000 0.0680 c RU . .
H15A H Uiso 0.30702 0.11282 0.19572 1.000 0.0690 c RU . .
H15B H Uiso 0.35376 0.19524 0.20330 1.000 0.0690 c RU . .
H15C H Uiso 0.23033 0.18061 0.17044 1.000 0.0690 c RU . .
H19 H Uiso 0.23702 0.16299 0.38759 1.000 0.0530 c RU . .
H20A H Uiso 0.09336 0.22900 0.40935 1.000 0.1120 c RU . .
H20B H Uiso 0.08377 0.17351 0.45868 1.000 0.1120 c RU . .
H20C H Uiso 0.05202 0.14621 0.39560 1.000 0.1120 c RU . .
H21A H Uiso 0.18933 0.04402 0.40517 1.000 0.1010 c RU . .
H21B H Uiso 0.21588 0.05881 0.47065 1.000 0.1010 c RU . .
H21C H Uiso 0.31343 0.05876 0.43703 1.000 0.1010 c RU . .
H22A H Uiso 0.16247 0.15948 0.53833 1.000 0.1110 c RU . .
H22B H Uiso 0.25373 0.17182 0.59378 1.000 0.1110 c RU . .
H22C H Uiso 0.26168 0.10204 0.55502 1.000 0.1110 c RU . .
H23A H Uiso 0.51242 0.25436 0.61213 1.000 0.0910 c RU . .
H23B H Uiso 0.39307 0.24294 0.62605 1.000 0.0910 c RU . .
H23C H Uiso 0.42735 0.32169 0.60564 1.000 0.0910 c RU . .
H24 H Uiso 0.51944 0.33789 0.45850 1.000 0.0510 c RU . .
H25A H Uiso 0.52195 0.44448 0.51110 1.000 0.1010 c RU . .
H25B H Uiso 0.45308 0.40383 0.55061 1.000 0.1010 c RU . .
H25C H Uiso 0.39810 0.41859 0.48685 1.000 0.1010 c RU . .
H26A H Uiso 0.63880 0.26441 0.52742 1.000 0.0890 c RU . .
H26B H Uiso 0.61713 0.32343 0.57230 1.000 0.0890 c RU . .
H26C H Uiso 0.67531 0.34846 0.52298 1.000 0.0890 c RU . .
H29 H Uiso 0.89793 0.19501 0.52224 1.000 0.0440 c RU . .
H31 H Uiso 0.90192 0.40537 0.47252 1.000 0.0420 c RU . .
H33 H Uiso 0.67626 0.13716 0.41471 1.000 0.0480 c RU . .
H34A H Uiso 0.79323 0.03515 0.42646 1.000 0.0920 c RU . .
H34B H Uiso 0.88972 0.08263 0.46359 1.000 0.0920 c RU . .
H34C H Uiso 0.84929 0.10106 0.39905 1.000 0.0920 c RU . .
H35A H Uiso 0.64230 0.14494 0.50503 1.000 0.0960 c RU . .
H35B H Uiso 0.76123 0.11099 0.52996 1.000 0.0960 c RU . .
H35C H Uiso 0.66953 0.06162 0.49119 1.000 0.0960 c RU . .
H36 H Uiso 1.02497 0.27367 0.57692 1.000 0.0570 c RU . .
H37A H Uiso 0.94295 0.42072 0.57481 1.000 0.0910 c RU . .
H37B H Uiso 1.02260 0.38346 0.62696 1.000 0.0910 c RU . .
H37C H Uiso 0.89984 0.35318 0.60637 1.000 0.0910 c RU . .
H38A H Uiso 1.13461 0.31264 0.51576 1.000 0.0930 c RU . .
H38B H Uiso 1.16424 0.35939 0.57198 1.000 0.0930 c RU . .
H38C H Uiso 1.08982 0.39516 0.51755 1.000 0.0930 c RU . .
H39 H Uiso 0.68205 0.38887 0.35526 1.000 0.0400 c RU . .
H40A H Uiso 0.66949 0.50921 0.38950 1.000 0.0720 c RU . .
H40B H Uiso 0.75493 0.48825 0.44537 1.000 0.0720 c RU . .
H40C H Uiso 0.63632 0.44986 0.43130 1.000 0.0720 c RU . .
H41A H Uiso 0.85707 0.39760 0.33453 1.000 0.0800 c RU . .
H41B H Uiso 0.89435 0.45535 0.38397 1.000 0.0800 c RU . .
H41C H Uiso 0.80168 0.47760 0.33116 1.000 0.0800 c RU . .
H45 H Uiso 0.75096 0.18483 0.31127 1.000 0.0530 c RU . .
H46A H Uiso 0.67744 0.12193 0.22772 1.000 0.1180 c RU . .
H46B H Uiso 0.79154 0.08742 0.25982 1.000 0.1180 c RU . .
H46C H Uiso 0.78868 0.13860 0.20659 1.000 0.1180 c RU . .
H47A H Uiso 0.92394 0.23577 0.26160 1.000 0.1100 c RU . .
H47B H Uiso 0.93905 0.17608 0.31045 1.000 0.1100 c RU . .
H47C H Uiso 0.90401 0.25877 0.32152 1.000 0.1100 c RU . .
H48A H Uiso 0.75584 0.22189 0.14626 1.000 0.0740 c RU . .
H48B H Uiso 0.85680 0.26839 0.18064 1.000 0.0740 c RU . .
H48C H Uiso 0.77232 0.30616 0.13049 1.000 0.0740 c RU . .
H49A H Uiso 0.64426 0.39129 0.11865 1.000 0.0870 c RU . .
H49B H Uiso 0.62767 0.45412 0.16183 1.000 0.0870 c RU . .
H49C H Uiso 0.52616 0.40302 0.13397 1.000 0.0870 c RU . .
H50 H Uiso 0.49405 0.38495 0.29371 1.000 0.0390 c RU . .
H51A H Uiso 0.40102 0.40801 0.17969 1.000 0.0640 c RU . .
H51B H Uiso 0.33875 0.41691 0.23016 1.000 0.0640 c RU . .
H51C H Uiso 0.37666 0.33700 0.21383 1.000 0.0640 c RU . .
H52A H Uiso 0.54216 0.49925 0.22344 1.000 0.0660 c RU . .
H52B H Uiso 0.61805 0.48256 0.28300 1.000 0.0660 c RU . .
H52C H Uiso 0.49328 0.50870 0.27835 1.000 0.0660 c RU . .
H53A H Uiso 0.4023(19) 0.1003(12) 0.3550(15) 1.000 0.065(11) d D . .
H53B H Uiso 0.493(3) 0.129(2) 0.4037(5) 1.000 0.065(11) d D . .
H54A H Uiso 0.510(2) 0.1584(18) 0.2899(4) 1.000 0.047(9) d D . .
H54B H Uiso 0.5972(18) 0.1100(10) 0.3287(14) 1.000 0.051(10) d D . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al2 2.6035(13) . . yes
Al1 C1 2.053(3) . . yes
Al1 C16 2.079(3) . . yes
Al1 C53 2.052(3) . . yes
Al2 C27 2.048(3) . . yes
Al2 C42 2.093(3) . . yes
Al2 C54 2.040(3) . . yes
N1 C16 1.354(4) . . yes
N1 C17 1.401(4) . . yes
N1 C19 1.476(4) . . yes
N2 C16 1.356(3) . . yes
N2 C18 1.389(4) . . yes
N2 C24 1.466(4) . . yes
N3 C42 1.357(3) . . yes
N3 C43 1.395(4) . . yes
N3 C45 1.480(4) . . yes
N4 C42 1.362(3) . . yes
N4 C44 1.401(3) . . yes
N4 C50 1.477(3) . . yes
C1 C2 1.413(4) . . no
C1 C6 1.416(3) . . no
C2 C3 1.393(4) . . no
C2 C7 1.529(4) . . no
C3 C4 1.392(4) . . no
C4 C5 1.387(4) . . no
C4 C10 1.515(4) . . no
C5 C6 1.398(4) . . no
C6 C13 1.524(4) . . no
C7 C8 1.505(6) . . no
C7 C9 1.512(5) . . no
C10 C11 1.523(5) . . no
C10 C12 1.525(5) . . no
C13 C14 1.521(4) . . no
C13 C15 1.526(4) . . no
C17 C18 1.332(5) . . no
C17 C22 1.514(6) . . no
C18 C23 1.507(4) . . no
C19 C20 1.519(5) . . no
C19 C21 1.509(5) . . no
C24 C25 1.502(5) . . no
C24 C26 1.510(5) . . no
C27 C28 1.421(4) . . no
C27 C32 1.424(4) . . no
C28 C29 1.398(4) . . no
C28 C33 1.523(4) . . no
C29 C30 1.376(4) . . no
C30 C31 1.391(4) . . no
C30 C36 1.520(4) . . no
C31 C32 1.394(4) . . no
C32 C39 1.523(4) . . no
C33 C34 1.523(5) . . no
C33 C35 1.530(5) . . no
C36 C37 1.517(5) . . no
C36 C38 1.515(5) . . no
C39 C40 1.528(4) . . no
C39 C41 1.519(5) . . no
C43 C44 1.344(4) . . no
C43 C48 1.505(4) . . no
C44 C49 1.502(5) . . no
C45 C46 1.517(5) . . no
C45 C47 1.509(5) . . no
C50 C51 1.515(4) . . no
C50 C52 1.523(4) . . no
C53 C54 1.565(5) . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C7 H7 1.0000 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C19 H19 1.0000 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24 1.0000 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C33 H33 1.0000 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36 1.0000 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39 1.0000 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C45 H45 1.0000 . . no
C46 H46A 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C49 H49A 0.9800 . . no
C49 H49B 0.9800 . . no
C49 H49C 0.9800 . . no
C50 H50 1.0000 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C53 H53A 0.99(2) . . no
C53 H53B 0.992(17) . . no
C54 H54A 0.989(12) . . no
C54 H54B 0.99(2) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al2 Al1 C1 124.33(8) . . . yes
Al2 Al1 C16 121.29(8) . . . yes
Al2 Al1 C53 72.94(11) . . . yes
C1 Al1 C16 108.81(11) . . . yes
C1 Al1 C53 122.94(12) . . . yes
C16 Al1 C53 99.32(11) . . . yes
Al1 Al2 C27 124.68(8) . . . yes
Al1 Al2 C42 122.67(8) . . . yes
Al1 Al2 C54 73.50(11) . . . yes
C27 Al2 C42 107.27(11) . . . yes
C27 Al2 C54 120.98(12) . . . yes
C42 Al2 C54 101.00(11) . . . yes
C16 N1 C17 110.7(2) . . . yes
C16 N1 C19 122.0(2) . . . yes
C17 N1 C19 127.3(3) . . . yes
C16 N2 C18 110.7(2) . . . yes
C16 N2 C24 121.9(2) . . . yes
C18 N2 C24 127.3(2) . . . yes
C42 N3 C43 110.9(2) . . . yes
C42 N3 C45 121.9(2) . . . yes
C43 N3 C45 127.2(2) . . . yes
C42 N4 C44 110.6(2) . . . yes
C42 N4 C50 122.0(2) . . . yes
C44 N4 C50 127.4(2) . . . yes
Al1 C1 C2 121.27(18) . . . yes
Al1 C1 C6 122.07(19) . . . yes
C2 C1 C6 115.8(2) . . . no
C1 C2 C3 122.1(2) . . . no
C1 C2 C7 120.3(2) . . . no
C3 C2 C7 117.7(2) . . . no
C2 C3 C4 121.6(2) . . . no
C3 C4 C5 117.0(2) . . . no
C3 C4 C10 122.1(2) . . . no
C5 C4 C10 120.9(2) . . . no
C4 C5 C6 122.5(2) . . . no
C1 C6 C5 121.0(2) . . . no
C1 C6 C13 121.1(2) . . . no
C5 C6 C13 117.9(2) . . . no
C2 C7 C8 110.8(3) . . . no
C2 C7 C9 113.0(2) . . . no
C8 C7 C9 109.8(3) . . . no
C4 C10 C11 112.5(2) . . . no
C4 C10 C12 111.2(2) . . . no
C11 C10 C12 110.5(3) . . . no
C6 C13 C14 111.8(2) . . . no
C6 C13 C15 112.0(2) . . . no
C14 C13 C15 110.6(2) . . . no
Al1 C16 N1 123.12(18) . . . yes
Al1 C16 N2 130.94(19) . . . yes
N1 C16 N2 104.7(2) . . . yes
N1 C17 C18 106.5(3) . . . yes
N1 C17 C22 125.3(3) . . . yes
C18 C17 C22 128.2(3) . . . no
N2 C18 C17 107.4(2) . . . yes
N2 C18 C23 124.4(3) . . . yes
C17 C18 C23 128.2(3) . . . no
N1 C19 C20 111.4(3) . . . yes
N1 C19 C21 112.2(3) . . . yes
C20 C19 C21 112.8(4) . . . no
N2 C24 C25 111.2(3) . . . yes
N2 C24 C26 114.1(3) . . . yes
C25 C24 C26 111.0(3) . . . no
Al2 C27 C28 123.55(19) . . . yes
Al2 C27 C32 120.61(19) . . . yes
C28 C27 C32 115.4(2) . . . no
C27 C28 C29 121.2(2) . . . no
C27 C28 C33 120.8(2) . . . no
C29 C28 C33 117.9(2) . . . no
C28 C29 C30 122.7(3) . . . no
C29 C30 C31 117.1(2) . . . no
C29 C30 C36 122.1(3) . . . no
C31 C30 C36 120.8(3) . . . no
C30 C31 C32 122.1(3) . . . no
C27 C32 C31 121.5(2) . . . no
C27 C32 C39 121.2(2) . . . no
C31 C32 C39 117.3(2) . . . no
C28 C33 C34 111.6(3) . . . no
C28 C33 C35 113.2(2) . . . no
C34 C33 C35 110.4(3) . . . no
C30 C36 C37 110.9(3) . . . no
C30 C36 C38 111.8(3) . . . no
C37 C36 C38 111.1(3) . . . no
C32 C39 C40 112.1(2) . . . no
C32 C39 C41 111.6(2) . . . no
C40 C39 C41 110.9(3) . . . no
Al2 C42 N3 122.90(18) . . . yes
Al2 C42 N4 131.99(19) . . . yes
N3 C42 N4 104.8(2) . . . yes
N3 C43 C44 107.0(2) . . . yes
N3 C43 C48 124.4(3) . . . yes
C44 C43 C48 128.6(3) . . . no
N4 C44 C43 106.7(2) . . . yes
N4 C44 C49 124.9(3) . . . yes
C43 C44 C49 128.5(3) . . . no
N3 C45 C46 111.4(3) . . . yes
N3 C45 C47 111.6(3) . . . yes
C46 C45 C47 113.9(4) . . . no
N4 C50 C51 111.9(2) . . . yes
N4 C50 C52 112.2(2) . . . yes
C51 C50 C52 112.5(3) . . . no
Al1 C53 C54 101.33(19) . . . yes
Al2 C54 C53 101.23(19) . . . yes
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C2 C7 H7 108.00 . . . no
C8 C7 H7 108.00 . . . no
C9 C7 H7 108.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C7 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 110.00 . . . no
H8B C8 H8C 109.00 . . . no
C7 C9 H9A 109.00 . . . no
C7 C9 H9B 109.00 . . . no
C7 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 110.00 . . . no
C4 C10 H10 107.00 . . . no
C11 C10 H10 108.00 . . . no
C12 C10 H10 107.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 110.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C6 C13 H13 107.00 . . . no
C14 C13 H13 107.00 . . . no
C15 C13 H13 107.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
N1 C19 H19 107.00 . . . no
C20 C19 H19 107.00 . . . no
C21 C19 H19 107.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 110.00 . . . no
H21B C21 H21C 110.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C18 C23 H23A 110.00 . . . no
C18 C23 H23B 109.00 . . . no
C18 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
N2 C24 H24 107.00 . . . no
C25 C24 H24 107.00 . . . no
C26 C24 H24 107.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 110.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 109.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 119.00 . . . no
C28 C33 H33 107.00 . . . no
C34 C33 H33 107.00 . . . no
C35 C33 H33 107.00 . . . no
C33 C34 H34A 110.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C30 C36 H36 108.00 . . . no
C37 C36 H36 108.00 . . . no
C38 C36 H36 108.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C36 C37 H37C 110.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C36 C38 H38A 109.00 . . . no
C36 C38 H38B 109.00 . . . no
C36 C38 H38C 110.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C32 C39 H39 107.00 . . . no
C40 C39 H39 107.00 . . . no
C41 C39 H39 107.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
C39 C41 H41A 109.00 . . . no
C39 C41 H41B 109.00 . . . no
C39 C41 H41C 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
H41B C41 H41C 110.00 . . . no
N3 C45 H45 107.00 . . . no
C46 C45 H45 106.00 . . . no
C47 C45 H45 106.00 . . . no
C45 C46 H46A 109.00 . . . no
C45 C46 H46B 109.00 . . . no
C45 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C45 C47 H47A 109.00 . . . no
C45 C47 H47B 109.00 . . . no
C45 C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C43 C48 H48A 109.00 . . . no
C43 C48 H48B 109.00 . . . no
C43 C48 H48C 109.00 . . . no
H48A C48 H48B 110.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C44 C49 H49A 109.00 . . . no
C44 C49 H49B 109.00 . . . no
C44 C49 H49C 109.00 . . . no
H49A C49 H49B 110.00 . . . no
H49A C49 H49C 109.00 . . . no
H49B C49 H49C 109.00 . . . no
N4 C50 H50 107.00 . . . no
C51 C50 H50 107.00 . . . no
C52 C50 H50 107.00 . . . no
C50 C51 H51A 109.00 . . . no
C50 C51 H51B 109.00 . . . no
C50 C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
C50 C52 H52A 109.00 . . . no
C50 C52 H52B 109.00 . . . no
C50 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
Al1 C53 H53A 119.4(14) . . . no
Al1 C53 H53B 104(2) . . . no
C54 C53 H53A 118.4(19) . . . no
C54 C53 H53B 109(2) . . . no
H53A C53 H53B 104(3) . . . no
Al2 C54 H54A 102.3(19) . . . no
Al2 C54 H54B 122.0(14) . . . no
C53 C54 H54A 109.7(15) . . . no
C53 C54 H54B 116.6(16) . . . no
H54A C54 H54B 104(3) . . . no

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
C1 Al1 Al2 C27 143.96(13) . . . . no
C1 Al1 Al2 C42 -6.77(14) . . . . no
C1 Al1 Al2 C54 -99.43(13) . . . . no
C16 Al1 Al2 C27 -6.73(14) . . . . no
C16 Al1 Al2 C42 -157.46(12) . . . . no
C16 Al1 Al2 C54 109.88(13) . . . . no
C53 Al1 Al2 C27 -97.41(13) . . . . no
C53 Al1 Al2 C42 111.86(12) . . . . no
C53 Al1 Al2 C54 19.20(12) . . . . no
Al2 Al1 C1 C2 -92.1(2) . . . . no
Al2 Al1 C1 C6 76.9(2) . . . . no
C16 Al1 C1 C2 61.7(2) . . . . no
C16 Al1 C1 C6 -129.3(2) . . . . no
C53 Al1 C1 C2 176.8(2) . . . . no
C53 Al1 C1 C6 -14.2(3) . . . . no
Al2 Al1 C16 N1 -135.27(19) . . . . no
Al2 Al1 C16 N2 29.9(3) . . . . no
C1 Al1 C16 N1 70.0(2) . . . . no
C1 Al1 C16 N2 -124.8(2) . . . . no
C53 Al1 C16 N1 -59.6(2) . . . . no
C53 Al1 C16 N2 105.5(3) . . . . no
Al2 Al1 C53 C54 -24.79(17) . . . . no
C1 Al1 C53 C54 95.5(2) . . . . no
C16 Al1 C53 C54 -144.80(19) . . . . no
Al1 Al2 C27 C28 73.0(2) . . . . no
Al1 Al2 C27 C32 -99.2(2) . . . . no
C42 Al2 C27 C28 -132.5(2) . . . . no
C42 Al2 C27 C32 55.2(2) . . . . no
C54 Al2 C27 C28 -17.7(3) . . . . no
C54 Al2 C27 C32 170.0(2) . . . . no
Al1 Al2 C42 N3 -135.45(19) . . . . no
Al1 Al2 C42 N4 37.2(3) . . . . no
C27 Al2 C42 N3 69.5(2) . . . . no
C27 Al2 C42 N4 -117.9(2) . . . . no
C54 Al2 C42 N3 -58.1(2) . . . . no
C54 Al2 C42 N4 114.6(3) . . . . no
Al1 Al2 C54 C53 -24.86(17) . . . . no
C27 Al2 C54 C53 96.1(2) . . . . no
C42 Al2 C54 C53 -145.92(18) . . . . no
C17 N1 C16 Al1 168.7(2) . . . . no
C17 N1 C16 N2 0.3(3) . . . . no
C19 N1 C16 Al1 -11.7(4) . . . . no
C19 N1 C16 N2 179.8(2) . . . . no
C16 N1 C17 C18 -1.0(4) . . . . no
C16 N1 C17 C22 178.9(4) . . . . no
C19 N1 C17 C18 179.5(3) . . . . no
C19 N1 C17 C22 -0.6(6) . . . . no
C16 N1 C19 C20 -111.9(3) . . . . no
C16 N1 C19 C21 120.5(3) . . . . no
C17 N1 C19 C20 67.5(4) . . . . no
C17 N1 C19 C21 -60.0(4) . . . . no
C18 N2 C16 Al1 -166.6(2) . . . . no
C18 N2 C16 N1 0.6(3) . . . . no
C24 N2 C16 Al1 16.4(4) . . . . no
C24 N2 C16 N1 -176.4(3) . . . . no
C16 N2 C18 C17 -1.3(4) . . . . no
C16 N2 C18 C23 -179.9(3) . . . . no
C24 N2 C18 C17 175.5(3) . . . . no
C24 N2 C18 C23 -3.1(5) . . . . no
C16 N2 C24 C25 108.0(3) . . . . no
C16 N2 C24 C26 -125.6(3) . . . . no
C18 N2 C24 C25 -68.4(4) . . . . no
C18 N2 C24 C26 58.0(4) . . . . no
C43 N3 C42 Al2 174.71(18) . . . . no
C43 N3 C42 N4 0.3(3) . . . . no
C45 N3 C42 Al2 -6.3(3) . . . . no
C45 N3 C42 N4 179.3(2) . . . . no
C42 N3 C43 C44 -0.1(3) . . . . no
C42 N3 C43 C48 -179.6(3) . . . . no
C45 N3 C43 C44 -179.0(3) . . . . no
C45 N3 C43 C48 1.6(4) . . . . no
C42 N3 C45 C46 121.8(3) . . . . no
C42 N3 C45 C47 -109.7(3) . . . . no
C43 N3 C45 C46 -59.4(4) . . . . no
C43 N3 C45 C47 69.1(4) . . . . no
C44 N4 C42 Al2 -174.1(2) . . . . no
C44 N4 C42 N3 -0.4(3) . . . . no
C50 N4 C42 Al2 5.6(4) . . . . no
C50 N4 C42 N3 179.3(2) . . . . no
C42 N4 C44 C43 0.4(3) . . . . no
C42 N4 C44 C49 -179.1(3) . . . . no
C50 N4 C44 C43 -179.3(2) . . . . no
C50 N4 C44 C49 1.3(4) . . . . no
C42 N4 C50 C51 -114.1(3) . . . . no
C42 N4 C50 C52 118.3(3) . . . . no
C44 N4 C50 C51 65.5(3) . . . . no
C44 N4 C50 C52 -62.1(3) . . . . no
Al1 C1 C2 C3 167.7(2) . . . . no
Al1 C1 C2 C7 -12.4(3) . . . . no
C6 C1 C2 C3 -2.0(4) . . . . no
C6 C1 C2 C7 178.0(2) . . . . no
Al1 C1 C6 C5 -167.5(2) . . . . no
Al1 C1 C6 C13 12.3(3) . . . . no
C2 C1 C6 C5 2.1(4) . . . . no
C2 C1 C6 C13 -178.1(2) . . . . no
C1 C2 C3 C4 0.0(4) . . . . no
C7 C2 C3 C4 -180.0(3) . . . . no
C1 C2 C7 C8 -115.3(3) . . . . no
C1 C2 C7 C9 120.9(3) . . . . no
C3 C2 C7 C8 64.7(4) . . . . no
C3 C2 C7 C9 -59.1(4) . . . . no
C2 C3 C4 C5 2.0(4) . . . . no
C2 C3 C4 C10 -176.1(2) . . . . no
C3 C4 C5 C6 -2.0(4) . . . . no
C10 C4 C5 C6 176.2(2) . . . . no
C3 C4 C10 C11 -48.8(4) . . . . no
C3 C4 C10 C12 75.7(3) . . . . no
C5 C4 C10 C11 133.2(3) . . . . no
C5 C4 C10 C12 -102.3(3) . . . . no
C4 C5 C6 C1 -0.1(4) . . . . no
C4 C5 C6 C13 -179.9(2) . . . . no
C1 C6 C13 C14 111.7(3) . . . . no
C1 C6 C13 C15 -123.6(3) . . . . no
C5 C6 C13 C14 -68.5(3) . . . . no
C5 C6 C13 C15 56.3(3) . . . . no
N1 C17 C18 N2 1.4(4) . . . . no
N1 C17 C18 C23 179.9(3) . . . . no
C22 C17 C18 N2 -178.6(4) . . . . no
C22 C17 C18 C23 -0.1(7) . . . . no
Al2 C27 C28 C29 -171.9(2) . . . . no
Al2 C27 C28 C33 7.2(4) . . . . no
C32 C27 C28 C29 0.8(4) . . . . no
C32 C27 C28 C33 179.8(2) . . . . no
Al2 C27 C32 C31 172.8(2) . . . . no
Al2 C27 C32 C39 -6.4(3) . . . . no
C28 C27 C32 C31 -0.1(4) . . . . no
C28 C27 C32 C39 -179.2(2) . . . . no
C27 C28 C29 C30 -0.4(5) . . . . no
C33 C28 C29 C30 -179.5(3) . . . . no
C27 C28 C33 C34 112.7(3) . . . . no
C27 C28 C33 C35 -122.0(3) . . . . no
C29 C28 C33 C34 -68.2(4) . . . . no
C29 C28 C33 C35 57.0(4) . . . . no
C28 C29 C30 C31 -0.6(4) . . . . no
C28 C29 C30 C36 178.0(3) . . . . no
C29 C30 C31 C32 1.3(4) . . . . no
C36 C30 C31 C32 -177.4(3) . . . . no
C29 C30 C36 C37 -114.1(3) . . . . no
C29 C30 C36 C38 121.4(3) . . . . no
C31 C30 C36 C37 64.5(4) . . . . no
C31 C30 C36 C38 -60.1(4) . . . . no
C30 C31 C32 C27 -0.9(4) . . . . no
C30 C31 C32 C39 178.2(2) . . . . no
C27 C32 C39 C40 117.6(3) . . . . no
C27 C32 C39 C41 -117.4(3) . . . . no
C31 C32 C39 C40 -61.5(3) . . . . no
C31 C32 C39 C41 63.4(3) . . . . no
N3 C43 C44 N4 -0.1(3) . . . . no
N3 C43 C44 C49 179.3(3) . . . . no
C48 C43 C44 N4 179.3(3) . . . . no
C48 C43 C44 C49 -1.4(5) . . . . no
Al1 C53 C54 Al2 31.43(19) . . . . no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WeeCa9
_database_code_depnum_ccdc_archive 'CCDC 1989168'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;TU Munich
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H86 Al2 N4, 0.5(C6 H14)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C55 H93 Al2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         864.29
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   35.126(3)
_cell_length_b                   15.4352(11)
_cell_length_c                   21.8147(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.512(4)
_cell_angle_gamma                90
_cell_volume                     11148.2(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9205
_cell_measurement_theta_min      2.2154
_cell_measurement_theta_max      25.3759
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'dark black'

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.128
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3816
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7276
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           10 s per frame
dx                                  44 mm
9999 frames measured in 99 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            226432
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10196
# number of observed reflections (> n sig(I))
_reflns_number_gt                8993
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0680P)²+17.4610P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10196
_refine_ls_number_parameters     605
_refine_ls_number_restraints     93
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.049

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al Uani 0.36361(2) 0.22514(3) 0.49834(2) 1.000 0.0182(1) d . . .
Al2 Al Uani 0.37928(2) 0.26762(3) 0.40345(2) 1.000 0.0223(2) d . . .
N3 N Uani 0.38462(4) 0.39232(9) 0.58320(7) 1.000 0.0216(4) d . . .
N4 N Uani 0.33783(4) 0.31731(9) 0.60143(6) 1.000 0.0184(4) d . . .
N5 N Uani 0.39498(4) 0.09524(9) 0.34640(7) 1.000 0.0197(4) d . . .
N6 N Uani 0.34712(4) 0.16542(8) 0.27611(6) 1.000 0.0187(4) d . . .
C1 C Uani 0.37669(5) 0.10662(10) 0.54039(7) 1.000 0.0152(4) d . . .
C2 C Uani 0.35066(5) 0.03432(10) 0.51950(7) 1.000 0.0164(4) d . . .
C3 C Uani 0.36232(5) -0.04789(10) 0.54590(8) 1.000 0.0184(4) d . . .
C4 C Uani 0.39914(5) -0.06262(10) 0.59440(8) 1.000 0.0183(5) d . . .
C5 C Uani 0.42487(5) 0.00761(10) 0.61520(8) 1.000 0.0183(4) d . . .
C6 C Uani 0.41440(5) 0.09027(10) 0.58871(7) 1.000 0.0166(4) d . . .
C7 C Uani 0.30908(5) 0.04376(11) 0.46759(8) 1.000 0.0208(5) d . . .
C8 C Uani 0.30766(6) 0.00244(15) 0.40329(9) 1.000 0.0369(6) d . . .
C9 C Uani 0.27568(5) 0.00823(13) 0.49053(10) 1.000 0.0327(6) d . . .
C10 C Uani 0.40983(5) -0.15392(11) 0.62107(9) 1.000 0.0242(5) d . . .
C11 C Uani 0.42341(6) -0.20873(12) 0.57402(10) 1.000 0.0345(6) d . . .
C12 C Uani 0.44139(7) -0.15750(13) 0.68892(10) 1.000 0.0375(6) d . . .
C13 C Uani 0.44491(5) 0.16303(10) 0.61402(8) 1.000 0.0197(5) d . . .
C14 C Uani 0.48554(6) 0.14377(14) 0.60695(13) 1.000 0.0432(7) d . . .
C15 C Uani 0.44912(7) 0.18673(16) 0.68327(10) 1.000 0.0469(8) d . . .
C16 C Uani 0.36362(5) 0.31689(10) 0.56690(7) 1.000 0.0169(4) d . . .
C17 C Uani 0.37204(6) 0.43907(11) 0.62772(8) 1.000 0.0267(5) d . . .
C18 C Uani 0.34269(5) 0.39219(11) 0.63918(8) 1.000 0.0241(5) d . . .
C19 C Uani 0.41710(6) 0.41649(11) 0.55725(9) 1.000 0.0272(5) d . . .
C20 C Uani 0.40958(6) 0.50344(12) 0.52240(9) 1.000 0.0348(6) d . . .
C21 C Uani 0.45855(6) 0.41081(13) 0.60902(10) 1.000 0.0358(6) d . . .
C22 C Uani 0.38872(8) 0.52494(13) 0.65643(11) 1.000 0.0449(7) d . . .
C23 C Uani 0.31917(6) 0.41413(14) 0.68273(9) 1.000 0.0348(6) d . . .
C24 C Uani 0.31001(5) 0.24430(11) 0.59828(8) 1.000 0.0224(5) d . . .
C25 C Uani 0.32587(6) 0.18667(13) 0.65789(10) 1.000 0.0352(6) d . . .
C26 C Uani 0.26664(5) 0.27311(14) 0.58509(10) 1.000 0.0334(6) d . . .
C27 C Uani 0.37876(5) 0.38646(10) 0.36462(7) 1.000 0.0174(4) d . . .
C28 C Uani 0.34728(5) 0.44740(10) 0.35569(7) 1.000 0.0178(4) d . . .
C29 C Uani 0.35390(5) 0.53561(10) 0.34799(7) 1.000 0.0187(5) d . . .
C30 C Uani 0.39077(5) 0.56690(10) 0.34775(8) 1.000 0.0189(4) d . . .
C31 C Uani 0.42130(5) 0.50673(10) 0.35273(8) 1.000 0.0207(5) d . . .
C32 C Uani 0.41568(5) 0.41863(10) 0.36089(8) 1.000 0.0191(4) d . . .
C33 C Uani 0.30527(5) 0.41978(11) 0.35383(8) 1.000 0.0222(5) d . . .
C34 C Uani 0.27286(5) 0.44504(12) 0.28958(9) 1.000 0.0299(6) d . . .
C35 C Uani 0.29453(6) 0.45498(12) 0.41157(10) 1.000 0.0307(6) d . . .
C36 C Uani 0.39821(5) 0.66366(10) 0.34505(8) 1.000 0.0232(5) d . . .
C37 C Uani 0.42371(7) 0.69713(12) 0.41223(10) 1.000 0.0367(6) d . . .
C38 C Uani 0.41831(6) 0.68836(11) 0.29552(9) 1.000 0.0288(5) d . . .
C39 C Uani 0.45115(5) 0.35787(11) 0.36796(9) 1.000 0.0240(5) d . . .
C40 C Uani 0.48425(6) 0.36982(13) 0.43386(9) 1.000 0.0327(6) d . . .
C41 C Uani 0.46816(6) 0.36611(12) 0.31217(10) 1.000 0.0324(6) d . . .
C42 C Uani 0.37360(5) 0.17030(10) 0.33756(8) 1.000 0.0180(4) d . . .
C43 C Uani 0.38209(5) 0.04429(11) 0.29030(8) 1.000 0.0221(5) d . . .
C44 C Uani 0.35190(5) 0.08812(10) 0.24638(8) 1.000 0.0211(5) d . . .
C45 C Uani 0.42893(5) 0.07754(11) 0.40700(9) 1.000 0.0253(5) d . . .
C46 C Uani 0.42647(6) -0.01052(12) 0.43645(9) 1.000 0.0306(6) d . . .
C47 C Uani 0.46902(6) 0.09351(13) 0.39660(11) 1.000 0.0351(6) d . . .
C48 C Uani 0.39916(6) -0.04203(12) 0.28244(10) 1.000 0.0332(6) d . . .
C49 C Uani 0.32684(6) 0.06092(12) 0.17926(9) 1.000 0.0287(5) d . . .
C50 C Uani 0.31781(5) 0.23569(11) 0.24846(8) 1.000 0.0235(5) d . . .
C51 C Uani 0.32855(7) 0.28491(13) 0.19611(10) 1.000 0.0376(7) d . . .
C52 C Uani 0.27450(6) 0.20372(14) 0.22792(11) 1.000 0.0388(6) d . . .
C53A C Uani 0.32074(10) 0.7094(2) 0.44519(16) 0.767(3) 0.0517(8) d DUP A 1
C54A C Uani 0.30187(10) 0.7088(2) 0.49627(17) 0.767(3) 0.0514(7) d DUP A 1
C55A C Uani 0.25987(9) 0.7451(2) 0.47455(17) 0.767(3) 0.0501(7) d DUP A 1
C53D C Uani 0.3297(2) 0.6520(6) 0.5119(5) 0.233(3) 0.0535(9) d DUP A 2
C54D C Uani 0.2897(2) 0.6886(7) 0.4753(4) 0.233(3) 0.0513(7) d DUP A 2
C55D C Uani 0.2705(3) 0.7365(6) 0.5172(5) 0.233(3) 0.0507(8) d DUP A 2
H3 H Uiso 0.34447 -0.09529 0.53016 1.000 0.0220 c RU . .
H5 H Uiso 0.45026 -0.00067 0.64827 1.000 0.0220 c RU . .
H7 H Uiso 0.30392 0.10714 0.45944 1.000 0.0250 c RU . .
H8A H Uiso 0.31450 -0.05917 0.41018 1.000 0.0550 c RU . .
H8B H Uiso 0.32713 0.03140 0.38684 1.000 0.0550 c RU . .
H8C H Uiso 0.28043 0.00856 0.37156 1.000 0.0550 c RU . .
H9A H Uiso 0.27741 0.03526 0.53203 1.000 0.0490 c RU . .
H9B H Uiso 0.27880 -0.05464 0.49629 1.000 0.0490 c RU . .
H9C H Uiso 0.24935 0.02122 0.45804 1.000 0.0490 c RU . .
H10 H Uiso 0.38457 -0.18074 0.62396 1.000 0.0290 c RU . .
H11A H Uiso 0.42746 -0.26872 0.58956 1.000 0.0520 c RU . .
H11B H Uiso 0.44882 -0.18567 0.57142 1.000 0.0520 c RU . .
H11C H Uiso 0.40268 -0.20703 0.53083 1.000 0.0520 c RU . .
H12A H Uiso 0.44453 -0.21746 0.70459 1.000 0.0560 c RU . .
H12B H Uiso 0.43263 -0.12119 0.71858 1.000 0.0560 c RU . .
H12C H Uiso 0.46728 -0.13615 0.68718 1.000 0.0560 c RU . .
H13 H Uiso 0.43380 0.21515 0.58666 1.000 0.0240 c RU . .
H14A H Uiso 0.49818 0.09483 0.63498 1.000 0.0650 c RU . .
H14B H Uiso 0.50297 0.19487 0.61971 1.000 0.0650 c RU . .
H14C H Uiso 0.48176 0.12916 0.56157 1.000 0.0650 c RU . .
H15A H Uiso 0.46800 0.23527 0.69759 1.000 0.0700 c RU . .
H15B H Uiso 0.45940 0.13673 0.71167 1.000 0.0700 c RU . .
H15C H Uiso 0.42269 0.20354 0.68541 1.000 0.0700 c RU . .
H19 H Uiso 0.41665 0.37203 0.52368 1.000 0.0330 c RU . .
H20A H Uiso 0.41622 0.55030 0.55456 1.000 0.0520 c RU . .
H20B H Uiso 0.38109 0.50774 0.49527 1.000 0.0520 c RU . .
H20C H Uiso 0.42658 0.50828 0.49493 1.000 0.0520 c RU . .
H21A H Uiso 0.46182 0.35389 0.63004 1.000 0.0540 c RU . .
H21B H Uiso 0.46119 0.45619 0.64161 1.000 0.0540 c RU . .
H21C H Uiso 0.47939 0.41869 0.58882 1.000 0.0540 c RU . .
H22A H Uiso 0.41825 0.52389 0.66924 1.000 0.0670 c RU . .
H22B H Uiso 0.38084 0.53640 0.69473 1.000 0.0670 c RU . .
H22C H Uiso 0.37798 0.57068 0.62410 1.000 0.0670 c RU . .
H23A H Uiso 0.33228 0.46234 0.71121 1.000 0.0520 c RU . .
H23B H Uiso 0.31812 0.36353 0.70925 1.000 0.0520 c RU . .
H23C H Uiso 0.29167 0.43094 0.65635 1.000 0.0520 c RU . .
H24 H Uiso 0.30996 0.20813 0.56022 1.000 0.0270 c RU . .
H25A H Uiso 0.32754 0.22011 0.69690 1.000 0.0530 c RU . .
H25B H Uiso 0.35277 0.16520 0.66142 1.000 0.0530 c RU . .
H25C H Uiso 0.30751 0.13754 0.65381 1.000 0.0530 c RU . .
H26A H Uiso 0.26397 0.29812 0.62476 1.000 0.0500 c RU . .
H26B H Uiso 0.24859 0.22308 0.57157 1.000 0.0500 c RU . .
H26C H Uiso 0.25937 0.31671 0.55045 1.000 0.0500 c RU . .
H29 H Uiso 0.33237 0.57527 0.34276 1.000 0.0220 c RU . .
H31 H Uiso 0.44646 0.52621 0.35051 1.000 0.0250 c RU . .
H33 H Uiso 0.30530 0.35512 0.35676 1.000 0.0270 c RU . .
H34A H Uiso 0.27064 0.50830 0.28656 1.000 0.0450 c RU . .
H34B H Uiso 0.24684 0.42032 0.28794 1.000 0.0450 c RU . .
H34C H Uiso 0.28037 0.42267 0.25315 1.000 0.0450 c RU . .
H35A H Uiso 0.31329 0.43126 0.45209 1.000 0.0460 c RU . .
H35B H Uiso 0.26687 0.43790 0.40720 1.000 0.0460 c RU . .
H35C H Uiso 0.29654 0.51832 0.41241 1.000 0.0460 c RU . .
H36 H Uiso 0.37143 0.69349 0.33239 1.000 0.0280 c RU . .
H37A H Uiso 0.45058 0.67058 0.42513 1.000 0.0550 c RU . .
H37B H Uiso 0.41057 0.68203 0.44397 1.000 0.0550 c RU . .
H37C H Uiso 0.42632 0.76023 0.41063 1.000 0.0550 c RU . .
H38A H Uiso 0.44533 0.66259 0.30816 1.000 0.0430 c RU . .
H38B H Uiso 0.42052 0.75156 0.29403 1.000 0.0430 c RU . .
H38C H Uiso 0.40200 0.66683 0.25249 1.000 0.0430 c RU . .
H39 H Uiso 0.44077 0.29735 0.36678 1.000 0.0290 c RU . .
H40A H Uiso 0.47320 0.35791 0.46873 1.000 0.0490 c RU . .
H40B H Uiso 0.49428 0.42952 0.43774 1.000 0.0490 c RU . .
H40C H Uiso 0.50650 0.32969 0.43735 1.000 0.0490 c RU . .
H41A H Uiso 0.48913 0.32219 0.31714 1.000 0.0490 c RU . .
H41B H Uiso 0.47984 0.42393 0.31300 1.000 0.0490 c RU . .
H41C H Uiso 0.44641 0.35747 0.27062 1.000 0.0490 c RU . .
H45 H Uiso 0.42698 0.12156 0.43946 1.000 0.0300 c RU . .
H46A H Uiso 0.44477 -0.01188 0.48159 1.000 0.0460 c RU . .
H46B H Uiso 0.43431 -0.05562 0.41137 1.000 0.0460 c RU . .
H46C H Uiso 0.39873 -0.02091 0.43540 1.000 0.0460 c RU . .
H47A H Uiso 0.49114 0.08568 0.43782 1.000 0.0530 c RU . .
H47B H Uiso 0.46962 0.15279 0.38086 1.000 0.0530 c RU . .
H47C H Uiso 0.47215 0.05237 0.36440 1.000 0.0530 c RU . .
H48A H Uiso 0.38836 -0.08647 0.30423 1.000 0.0500 c RU . .
H48B H Uiso 0.42865 -0.04034 0.30186 1.000 0.0500 c RU . .
H48C H Uiso 0.39164 -0.05591 0.23607 1.000 0.0500 c RU . .
H49A H Uiso 0.30084 0.03853 0.17981 1.000 0.0430 c RU . .
H49B H Uiso 0.34102 0.01552 0.16402 1.000 0.0430 c RU . .
H49C H Uiso 0.32221 0.11086 0.14994 1.000 0.0430 c RU . .
H50 H Uiso 0.32090 0.27785 0.28461 1.000 0.0280 c RU . .
H51A H Uiso 0.35647 0.30564 0.21384 1.000 0.0560 c RU . .
H51B H Uiso 0.31029 0.33445 0.18157 1.000 0.0560 c RU . .
H51C H Uiso 0.32580 0.24638 0.15917 1.000 0.0560 c RU . .
H52A H Uiso 0.25605 0.25331 0.21614 1.000 0.0580 c RU . .
H52B H Uiso 0.27019 0.17212 0.26401 1.000 0.0580 c RU . .
H52C H Uiso 0.26930 0.16511 0.19035 1.000 0.0580 c RU . .
H53A H Uiso 0.30392 0.67639 0.40749 0.767(3) 0.0780 c RUP A 1
H53B H Uiso 0.34760 0.68294 0.46204 0.767(3) 0.0780 c RUP A 1
H53C H Uiso 0.32325 0.76927 0.43208 0.767(3) 0.0780 c RUP A 1
H54A H Uiso 0.31892 0.74289 0.53387 0.767(3) 0.0620 c RUP A 1
H54B H Uiso 0.30108 0.64845 0.51116 0.767(3) 0.0620 c RUP A 1
H55A H Uiso 0.24254 0.70718 0.43975 0.767(3) 0.0600 c RUP A 1
H55B H Uiso 0.26051 0.80270 0.45501 0.767(3) 0.0600 c RUP A 1
H53D H Uiso 0.33984 0.61894 0.48226 0.233(3) 0.0800 c RUP A 2
H53E H Uiso 0.32718 0.61362 0.54616 0.233(3) 0.0800 c RUP A 2
H53F H Uiso 0.34847 0.69911 0.53154 0.233(3) 0.0800 c RUP A 2
H54D H Uiso 0.27154 0.64092 0.45276 0.233(3) 0.0620 c RUP A 2
H54E H Uiso 0.29265 0.72853 0.44169 0.233(3) 0.0620 c RUP A 2
H55D H Uiso 0.27062 0.69889 0.55399 0.233(3) 0.0610 c RUP A 2
H55E H Uiso 0.28697 0.78838 0.53545 0.233(3) 0.0610 c RUP A 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al2 2.4039(8) . . yes
Al1 C1 2.0292(16) . . yes
Al1 C16 2.0596(16) . . yes
Al2 C27 2.0180(16) . . yes
Al2 C42 2.0422(17) . . yes
N3 C16 1.361(2) . . yes
N3 C17 1.395(2) . . yes
N3 C19 1.481(3) . . yes
N4 C16 1.358(2) . . yes
N4 C18 1.396(2) . . yes
N4 C24 1.478(2) . . yes
N5 C42 1.359(2) . . yes
N5 C43 1.397(2) . . yes
N5 C45 1.480(2) . . yes
N6 C42 1.355(2) . . yes
N6 C44 1.395(2) . . yes
N6 C50 1.478(2) . . yes
C1 C2 1.418(2) . . no
C1 C6 1.413(2) . . no
C2 C3 1.397(2) . . no
C2 C7 1.527(2) . . no
C3 C4 1.389(2) . . no
C4 C5 1.387(2) . . no
C4 C10 1.523(2) . . no
C5 C6 1.398(2) . . no
C6 C13 1.523(2) . . no
C7 C8 1.526(3) . . no
C7 C9 1.523(3) . . no
C10 C11 1.524(3) . . no
C10 C12 1.525(3) . . no
C13 C14 1.515(3) . . no
C13 C15 1.513(3) . . no
C17 C18 1.350(3) . . no
C17 C22 1.499(3) . . no
C18 C23 1.491(3) . . no
C19 C20 1.521(3) . . no
C19 C21 1.518(3) . . no
C24 C25 1.519(3) . . no
C24 C26 1.519(3) . . no
C27 C28 1.415(2) . . no
C27 C32 1.416(3) . . no
C28 C29 1.401(2) . . no
C28 C33 1.524(3) . . no
C29 C30 1.384(3) . . no
C30 C31 1.395(2) . . no
C30 C36 1.521(2) . . no
C31 C32 1.394(2) . . no
C32 C39 1.526(3) . . no
C33 C34 1.532(3) . . no
C33 C35 1.530(3) . . no
C36 C37 1.530(3) . . no
C36 C38 1.523(3) . . no
C39 C40 1.528(3) . . no
C39 C41 1.530(3) . . no
C43 C44 1.350(2) . . no
C43 C48 1.494(3) . . no
C44 C49 1.495(3) . . no
C45 C46 1.518(3) . . no
C45 C47 1.519(3) . . no
C50 C51 1.520(3) . . no
C50 C52 1.518(3) . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C7 H7 1.0000 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C19 H19 1.0000 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24 1.0000 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C33 H33 1.0000 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36 1.0000 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39 1.0000 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C45 H45 1.0000 . . no
C46 H46A 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C49 H49A 0.9800 . . no
C49 H49B 0.9800 . . no
C49 H49C 0.9800 . . no
C50 H50 1.0000 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C53A C54A 1.475(5) . . no
C54A C55A 1.499(5) . . no
C55A C55A 1.500(5) . 7_566 no
C53A H53A 0.9800 . . no
C53A H53B 0.9800 . . no
C53A H53C 0.9800 . . no
C54A H54A 0.9900 . . no
C54A H54B 0.9900 . . no
C55A H55A 0.9900 . . no
C55A H55B 0.9900 . . no
C53D C54D 1.477(12) . . no
C54D C55D 1.500(14) . . no
C55D C55D 1.445(15) . 7_566 no
C53D H53D 0.9800 . . no
C53D H53E 0.9800 . . no
C53D H53F 0.9800 . . no
C54D H54D 0.9900 . . no
C54D H54E 0.9900 . . no
C55D H55D 0.9900 . . no
C55D H55E 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al2 Al1 C1 123.56(5) . . . yes
Al2 Al1 C16 119.55(5) . . . yes
C1 Al1 C16 110.28(6) . . . yes
Al1 Al2 C27 129.55(5) . . . yes
Al1 Al2 C42 114.13(5) . . . yes
C27 Al2 C42 112.84(7) . . . yes
C16 N3 C17 110.76(15) . . . yes
C16 N3 C19 122.37(14) . . . yes
C17 N3 C19 126.84(15) . . . yes
C16 N4 C18 111.00(14) . . . yes
C16 N4 C24 121.59(13) . . . yes
C18 N4 C24 127.39(14) . . . yes
C42 N5 C43 110.71(14) . . . yes
C42 N5 C45 121.75(14) . . . yes
C43 N5 C45 127.39(14) . . . yes
C42 N6 C44 110.99(13) . . . yes
C42 N6 C50 121.16(13) . . . yes
C44 N6 C50 127.85(13) . . . yes
Al1 C1 C2 122.68(12) . . . yes
Al1 C1 C6 120.83(12) . . . yes
C2 C1 C6 116.25(14) . . . no
C1 C2 C3 120.90(15) . . . no
C1 C2 C7 121.17(14) . . . no
C3 C2 C7 117.93(15) . . . no
C2 C3 C4 122.19(15) . . . no
C3 C4 C5 117.41(15) . . . no
C3 C4 C10 119.37(15) . . . no
C5 C4 C10 123.20(16) . . . no
C4 C5 C6 121.68(16) . . . no
C1 C6 C5 121.53(15) . . . no
C1 C6 C13 120.63(14) . . . no
C5 C6 C13 117.84(15) . . . no
C2 C7 C8 111.79(15) . . . no
C2 C7 C9 111.90(14) . . . no
C8 C7 C9 111.05(16) . . . no
C4 C10 C11 110.43(15) . . . no
C4 C10 C12 114.25(15) . . . no
C11 C10 C12 110.11(16) . . . no
C6 C13 C14 113.02(15) . . . no
C6 C13 C15 111.26(16) . . . no
C14 C13 C15 111.58(18) . . . no
Al1 C16 N3 130.30(13) . . . yes
Al1 C16 N4 124.59(12) . . . yes
N3 C16 N4 104.77(13) . . . yes
N3 C17 C18 106.91(15) . . . yes
N3 C17 C22 125.29(19) . . . yes
C18 C17 C22 127.80(19) . . . no
N4 C18 C17 106.56(15) . . . yes
N4 C18 C23 125.39(16) . . . yes
C17 C18 C23 128.05(17) . . . no
N3 C19 C20 112.70(16) . . . yes
N3 C19 C21 111.78(15) . . . yes
C20 C19 C21 112.71(16) . . . no
N4 C24 C25 111.03(14) . . . yes
N4 C24 C26 113.03(15) . . . yes
C25 C24 C26 113.03(16) . . . no
Al2 C27 C28 124.00(13) . . . yes
Al2 C27 C32 117.57(12) . . . yes
C28 C27 C32 116.59(14) . . . no
C27 C28 C29 120.62(16) . . . no
C27 C28 C33 121.55(14) . . . no
C29 C28 C33 117.83(15) . . . no
C28 C29 C30 122.19(16) . . . no
C29 C30 C31 117.60(15) . . . no
C29 C30 C36 121.07(15) . . . no
C31 C30 C36 121.28(16) . . . no
C30 C31 C32 121.42(17) . . . no
C27 C32 C31 121.39(16) . . . no
C27 C32 C39 120.75(14) . . . no
C31 C32 C39 117.83(16) . . . no
C28 C33 C34 111.74(14) . . . no
C28 C33 C35 112.44(14) . . . no
C34 C33 C35 110.52(15) . . . no
C30 C36 C37 110.35(14) . . . no
C30 C36 C38 113.55(14) . . . no
C37 C36 C38 109.46(16) . . . no
C32 C39 C40 111.10(15) . . . no
C32 C39 C41 113.03(15) . . . no
C40 C39 C41 111.21(16) . . . no
Al2 C42 N5 127.43(12) . . . yes
Al2 C42 N6 127.65(12) . . . yes
N5 C42 N6 104.91(13) . . . yes
N5 C43 C44 106.72(15) . . . yes
N5 C43 C48 125.27(16) . . . yes
C44 C43 C48 128.01(16) . . . no
N6 C44 C43 106.67(14) . . . yes
N6 C44 C49 124.95(15) . . . yes
C43 C44 C49 128.36(15) . . . no
N5 C45 C46 113.60(15) . . . yes
N5 C45 C47 110.31(15) . . . yes
C46 C45 C47 113.27(16) . . . no
N6 C50 C51 111.06(16) . . . yes
N6 C50 C52 112.01(15) . . . yes
C51 C50 C52 114.61(16) . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C2 C7 H7 107.00 . . . no
C8 C7 H7 107.00 . . . no
C9 C7 H7 107.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C7 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C7 C9 H9A 109.00 . . . no
C7 C9 H9B 109.00 . . . no
C7 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C4 C10 H10 107.00 . . . no
C11 C10 H10 107.00 . . . no
C12 C10 H10 107.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C6 C13 H13 107.00 . . . no
C14 C13 H13 107.00 . . . no
C15 C13 H13 107.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
N3 C19 H19 106.00 . . . no
C20 C19 H19 106.00 . . . no
C21 C19 H19 106.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C18 C23 H23A 109.00 . . . no
C18 C23 H23B 109.00 . . . no
C18 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
N4 C24 H24 106.00 . . . no
C25 C24 H24 106.00 . . . no
C26 C24 H24 106.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 119.00 . . . no
C28 C33 H33 107.00 . . . no
C34 C33 H33 107.00 . . . no
C35 C33 H33 107.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C30 C36 H36 108.00 . . . no
C37 C36 H36 108.00 . . . no
C38 C36 H36 108.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C36 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C36 C38 H38A 109.00 . . . no
C36 C38 H38B 109.00 . . . no
C36 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C32 C39 H39 107.00 . . . no
C40 C39 H39 107.00 . . . no
C41 C39 H39 107.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
C39 C41 H41A 109.00 . . . no
C39 C41 H41B 109.00 . . . no
C39 C41 H41C 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
H41B C41 H41C 109.00 . . . no
N5 C45 H45 106.00 . . . no
C46 C45 H45 106.00 . . . no
C47 C45 H45 106.00 . . . no
C45 C46 H46A 109.00 . . . no
C45 C46 H46B 109.00 . . . no
C45 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C45 C47 H47A 109.00 . . . no
C45 C47 H47B 109.00 . . . no
C45 C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C43 C48 H48A 109.00 . . . no
C43 C48 H48B 109.00 . . . no
C43 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C44 C49 H49A 109.00 . . . no
C44 C49 H49B 109.00 . . . no
C44 C49 H49C 109.00 . . . no
H49A C49 H49B 109.00 . . . no
H49A C49 H49C 109.00 . . . no
H49B C49 H49C 109.00 . . . no
N6 C50 H50 106.00 . . . no
C51 C50 H50 106.00 . . . no
C52 C50 H50 106.00 . . . no
C50 C51 H51A 109.00 . . . no
C50 C51 H51B 109.00 . . . no
C50 C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
C50 C52 H52A 109.00 . . . no
C50 C52 H52B 109.00 . . . no
C50 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C53A C54A C55A 113.7(3) . . . no
C54A C55A C55A 116.9(3) . . 7_566 no
C54A C53A H53A 109.00 . . . no
C54A C53A H53B 109.00 . . . no
C54A C53A H53C 109.00 . . . no
H53A C53A H53B 109.00 . . . no
H53A C53A H53C 109.00 . . . no
H53B C53A H53C 109.00 . . . no
C53A C54A H54A 109.00 . . . no
C53A C54A H54B 109.00 . . . no
C55A C54A H54A 109.00 . . . no
C55A C54A H54B 109.00 . . . no
H54A C54A H54B 108.00 . . . no
C54A C55A H55A 108.00 . . . no
C54A C55A H55B 108.00 . . . no
H55A C55A H55B 107.00 . . . no
C55A C55A H55A 108.00 7_566 . . no
C55A C55A H55B 108.00 7_566 . . no
C53D C54D C55D 113.5(8) . . . no
C54D C55D C55D 113.5(8) . . 7_566 no
C54D C53D H53D 109.00 . . . no
C54D C53D H53E 109.00 . . . no
C54D C53D H53F 109.00 . . . no
H53D C53D H53E 109.00 . . . no
H53D C53D H53F 110.00 . . . no
H53E C53D H53F 110.00 . . . no
C53D C54D H54D 109.00 . . . no
C53D C54D H54E 109.00 . . . no
C55D C54D H54D 109.00 . . . no
C55D C54D H54E 109.00 . . . no
H54D C54D H54E 108.00 . . . no
C54D C55D H55D 109.00 . . . no
C54D C55D H55E 109.00 . . . no
H55D C55D H55E 108.00 . . . no
C55D C55D H55D 109.00 7_566 . . no
C55D C55D H55E 109.00 7_566 . . no

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
C1 Al1 Al2 C27 -167.04(9) . . . . no
C1 Al1 Al2 C42 35.81(9) . . . . no
C16 Al1 Al2 C27 -18.39(10) . . . . no
C16 Al1 Al2 C42 -175.54(8) . . . . no
Al2 Al1 C1 C2 -85.75(15) . . . . no
Al2 Al1 C1 C6 88.44(13) . . . . no
C16 Al1 C1 C2 123.09(14) . . . . no
C16 Al1 C1 C6 -62.71(15) . . . . no
Al2 Al1 C16 N3 -27.69(18) . . . . no
Al2 Al1 C16 N4 144.55(11) . . . . no
C1 Al1 C16 N3 124.78(15) . . . . no
C1 Al1 C16 N4 -62.97(15) . . . . no
Al1 Al2 C27 C28 -45.32(15) . . . . no
Al1 Al2 C27 C32 118.67(12) . . . . no
C42 Al2 C27 C28 112.06(13) . . . . no
C42 Al2 C27 C32 -83.95(13) . . . . no
Al1 Al2 C42 N5 -63.04(17) . . . . no
Al1 Al2 C42 N6 115.25(15) . . . . no
C27 Al2 C42 N5 135.92(15) . . . . no
C27 Al2 C42 N6 -45.79(18) . . . . no
C19 N3 C16 N4 178.29(14) . . . . no
C19 N3 C17 C22 1.8(3) . . . . no
C16 N3 C19 C20 123.42(17) . . . . no
C17 N3 C19 C20 -58.8(2) . . . . no
C16 N3 C19 C21 -108.43(18) . . . . no
C16 N3 C17 C18 -0.2(2) . . . . no
C19 N3 C17 C18 -178.15(16) . . . . no
C16 N3 C17 C22 179.75(18) . . . . no
C17 N3 C16 N4 0.21(18) . . . . no
C17 N3 C16 Al1 173.62(13) . . . . no
C19 N3 C16 Al1 -8.3(2) . . . . no
C17 N3 C19 C21 69.3(2) . . . . no
C18 N4 C24 C26 51.9(2) . . . . no
C24 N4 C16 N3 -178.52(14) . . . . no
C24 N4 C16 Al1 7.6(2) . . . . no
C18 N4 C16 Al1 -174.06(11) . . . . no
C24 N4 C18 C23 -2.2(3) . . . . no
C18 N4 C16 N3 -0.17(17) . . . . no
C16 N4 C24 C25 101.77(18) . . . . no
C18 N4 C24 C25 -76.3(2) . . . . no
C16 N4 C24 C26 -130.00(16) . . . . no
C16 N4 C18 C23 179.62(16) . . . . no
C16 N4 C18 C17 0.1(2) . . . . no
C24 N4 C18 C17 178.30(15) . . . . no
C43 N5 C45 C46 -54.4(2) . . . . no
C42 N5 C45 C47 -101.11(19) . . . . no
C42 N5 C45 C46 130.47(17) . . . . no
C43 N5 C42 N6 0.64(19) . . . . no
C45 N5 C42 N6 176.53(15) . . . . no
C45 N5 C43 C48 3.8(3) . . . . no
C42 N5 C43 C44 -0.8(2) . . . . no
C45 N5 C43 C44 -176.38(16) . . . . no
C42 N5 C43 C48 179.40(17) . . . . no
C43 N5 C45 C47 74.0(2) . . . . no
C43 N5 C42 Al2 179.24(13) . . . . no
C45 N5 C42 Al2 -4.9(2) . . . . no
C44 N6 C42 N5 -0.27(19) . . . . no
C44 N6 C50 C52 58.7(2) . . . . no
C42 N6 C50 C52 -120.75(18) . . . . no
C50 N6 C42 Al2 0.6(2) . . . . no
C44 N6 C42 Al2 -178.87(13) . . . . no
C44 N6 C50 C51 -70.9(2) . . . . no
C42 N6 C44 C49 178.27(17) . . . . no
C50 N6 C44 C49 -1.2(3) . . . . no
C42 N6 C44 C43 -0.2(2) . . . . no
C50 N6 C44 C43 -179.65(16) . . . . no
C42 N6 C50 C51 109.68(18) . . . . no
C50 N6 C42 N5 179.22(14) . . . . no
Al1 C1 C6 C5 -175.89(13) . . . . no
C6 C1 C2 C3 0.0(2) . . . . no
C2 C1 C6 C13 179.18(15) . . . . no
Al1 C1 C6 C13 4.6(2) . . . . no
Al1 C1 C2 C7 -5.6(2) . . . . no
C6 C1 C2 C7 179.93(15) . . . . no
C2 C1 C6 C5 -1.3(2) . . . . no
Al1 C1 C2 C3 174.40(13) . . . . no
C3 C2 C7 C9 53.7(2) . . . . no
C3 C2 C7 C8 -71.6(2) . . . . no
C7 C2 C3 C4 -178.49(16) . . . . no
C1 C2 C7 C9 -126.26(17) . . . . no
C1 C2 C7 C8 108.47(18) . . . . no
C1 C2 C3 C4 1.5(3) . . . . no
C2 C3 C4 C10 179.83(16) . . . . no
C2 C3 C4 C5 -1.5(3) . . . . no
C5 C4 C10 C11 -100.8(2) . . . . no
C10 C4 C5 C6 178.70(16) . . . . no
C3 C4 C10 C12 -157.40(18) . . . . no
C3 C4 C10 C11 77.8(2) . . . . no
C5 C4 C10 C12 24.0(3) . . . . no
C3 C4 C5 C6 0.1(3) . . . . no
C4 C5 C6 C13 -179.13(16) . . . . no
C4 C5 C6 C1 1.4(3) . . . . no
C5 C6 C13 C15 -69.7(2) . . . . no
C1 C6 C13 C14 -123.75(19) . . . . no
C5 C6 C13 C14 56.8(2) . . . . no
C1 C6 C13 C15 109.80(18) . . . . no
C22 C17 C18 C23 0.6(3) . . . . no
N3 C17 C18 N4 0.07(19) . . . . no
N3 C17 C18 C23 -179.47(17) . . . . no
C22 C17 C18 N4 -179.86(18) . . . . no
Al2 C27 C28 C33 -20.2(2) . . . . no
C32 C27 C28 C29 -4.1(2) . . . . no
Al2 C27 C28 C29 160.01(11) . . . . no
C28 C27 C32 C39 -178.31(14) . . . . no
C28 C27 C32 C31 3.7(2) . . . . no
Al2 C27 C32 C31 -161.46(13) . . . . no
C32 C27 C28 C33 175.63(14) . . . . no
Al2 C27 C32 C39 16.5(2) . . . . no
C27 C28 C33 C35 113.91(17) . . . . no
C29 C28 C33 C34 58.63(19) . . . . no
C27 C28 C33 C34 -121.13(16) . . . . no
C27 C28 C29 C30 1.0(2) . . . . no
C33 C28 C29 C30 -178.78(14) . . . . no
C29 C28 C33 C35 -66.33(19) . . . . no
C28 C29 C30 C36 -174.77(14) . . . . no
C28 C29 C30 C31 2.7(2) . . . . no
C36 C30 C31 C32 174.36(15) . . . . no
C29 C30 C36 C38 -133.43(17) . . . . no
C29 C30 C31 C32 -3.1(2) . . . . no
C31 C30 C36 C38 49.2(2) . . . . no
C29 C30 C36 C37 103.25(19) . . . . no
C31 C30 C36 C37 -74.1(2) . . . . no
C30 C31 C32 C39 -178.17(15) . . . . no
C30 C31 C32 C27 -0.1(3) . . . . no
C31 C32 C39 C41 -54.3(2) . . . . no
C31 C32 C39 C40 71.5(2) . . . . no
C27 C32 C39 C41 127.67(17) . . . . no
C27 C32 C39 C40 -106.50(18) . . . . no
C48 C43 C44 N6 -179.61(18) . . . . no
C48 C43 C44 C49 2.0(3) . . . . no
N5 C43 C44 C49 -177.83(18) . . . . no
N5 C43 C44 N6 0.58(19) . . . . no
C53A C54A C55A C55A -174.1(3) . . . 7_566 no
C54A C55A C55A C54A -180.0(3) . . 7_566 7_566 no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

