# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_XB33
_database_code_depnum_ccdc_archive 'CCDC 1480280'
_audit_update_record             
;
2016-05-17 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H48 Al B0 F5 N2 O2'
_chemical_formula_sum            'C39 H48 Al B0 F5 N2 O2'
_chemical_formula_weight         698.77
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.742(7)
_cell_length_b                   10.4163(19)
_cell_length_c                   21.203(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.565(7)
_cell_angle_gamma                90
_cell_volume                     7990(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1073
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      19.91
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2960
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.986

#----------------------------------------------------------------------------#
#                                SQUEEZE RESULTS                             #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.133 0.250 176 27 ' '
2 0.500 0.133 0.750 176 28 ' '
3 0.000 0.367 0.250 176 27 ' '
4 0.000 0.633 0.750 176 28 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.1110
_diffrn_reflns_av_uneti/neti     0.2164
_diffrn_reflns_number            26825
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             9058
_reflns_number_gt                2357
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9058
_refine_ls_number_parameters     456
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.2434
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2481
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_restrained_S_all      0.792
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.062



# ............... End of .RES file .............................................

#
# .HKL SHELXL file: XB33.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.17441(4) 0.15805(17) 0.13475(6) 0.0639(5) Uani 1 1 d . . . . .
O1 O 0.13770(7) 0.2502(3) 0.08025(12) 0.0622(10) Uani 1 1 d . . . . .
O2 O 0.20908(7) 0.2588(3) 0.12024(12) 0.0630(10) Uani 1 1 d . . . . .
N1 N 0.15697(10) 0.0031(5) 0.08095(16) 0.0646(13) Uani 1 1 d . . . . .
N2 N 0.21339(9) 0.0402(4) 0.19003(15) 0.0653(13) Uani 1 1 d . . . . .
C1 C 0.15721(12) 0.1916(6) 0.2165(2) 0.0715(16) Uani 1 1 d . . . . .
C2 C 0.17942(13) 0.2474(6) 0.2730(2) 0.0756(17) Uani 1 1 d . . . . .
C3 C 0.16861(15) 0.2686(6) 0.3286(2) 0.089(2) Uani 1 1 d . . . . .
C4 C 0.13454(16) 0.2303(7) 0.3307(2) 0.096(2) Uani 1 1 d . . . . .
C5 C 0.11129(14) 0.1710(7) 0.2767(3) 0.092(2) Uani 1 1 d . . . . .
C6 C 0.12299(14) 0.1583(6) 0.2217(2) 0.0840(19) Uani 1 1 d . . . . .
F1 F 0.09891(7) 0.0966(3) 0.17000(12) 0.0971(12) Uani 1 1 d . . . . .
F2 F 0.07788(8) 0.1296(4) 0.27926(14) 0.1151(14) Uani 1 1 d . . . . .
F3 F 0.12413(10) 0.2485(4) 0.38578(13) 0.1303(15) Uani 1 1 d . . . . .
F4 F 0.19241(9) 0.3272(4) 0.38193(13) 0.1145(13) Uani 1 1 d . . . . .
F5 F 0.21457(7) 0.2841(3) 0.27443(11) 0.0904(11) Uani 1 1 d . . . . .
C7 C 0.18005(14) -0.1156(6) 0.0933(2) 0.0723(17) Uani 1 1 d . . . . .
H7A H 0.2048 -0.0951 0.0885 0.087 Uiso 1 1 calc R U . . .
H7B H 0.1685 -0.1802 0.0594 0.087 Uiso 1 1 calc R U . . .
C8 C 0.18472(13) -0.1735(5) 0.1607(2) 0.0735(16) Uani 1 1 d . . . . .
H8A H 0.2016 -0.2480 0.1666 0.088 Uiso 1 1 calc R U . . .
H8B H 0.1605 -0.2050 0.1635 0.088 Uiso 1 1 calc R U . . .
C9 C 0.20030(12) -0.0761(5) 0.21642(19) 0.0691(17) Uani 1 1 d . . . . .
H9A H 0.1808 -0.0525 0.2372 0.083 Uiso 1 1 calc R U . . .
H9B H 0.2210 -0.1155 0.2505 0.083 Uiso 1 1 calc R U . . .
C11 C 0.12520(13) -0.0038(6) 0.0353(2) 0.0682(17) Uani 1 1 d . . . . .
H11 H 0.1192 -0.0849 0.0145 0.082 Uiso 1 1 calc R U . . .
C12 C 0.09926(13) 0.0934(6) 0.0134(2) 0.0627(15) Uani 1 1 d . . . . .
C13 C 0.06589(13) 0.0629(6) -0.0350(2) 0.0644(15) Uani 1 1 d . . . . .
H13 H 0.0618 -0.0230 -0.0504 0.077 Uiso 1 1 calc R U . . .
C14 C 0.03933(12) 0.1531(7) -0.0603(2) 0.0653(16) Uani 1 1 d . . . . .
C15 C 0.04664(13) 0.2766(7) -0.0357(2) 0.0784(18) Uani 1 1 d . . . . .
H15 H 0.0282 0.3399 -0.0522 0.094 Uiso 1 1 calc R U . . .
C16 C 0.07936(12) 0.3160(6) 0.0121(2) 0.0628(15) Uani 1 1 d . . . . .
C17 C 0.10644(11) 0.2200(6) 0.03720(18) 0.0573(15) Uani 1 1 d . . . . .
C18 C 0.00281(13) 0.1222(6) -0.1112(2) 0.0752(18) Uani 1 1 d D . . . .
C19 C -0.0003(4) -0.0358(19) -0.1187(8) 0.096(2) Uani 0.420(10) 1 d . . P A 1
H19A H -0.0234 -0.0585 -0.1519 0.143 Uiso 0.420(10) 1 calc R U P A 1
H19B H -0.0001 -0.0740 -0.0763 0.143 Uiso 0.420(10) 1 calc R U P A 1
H19C H 0.0207 -0.0686 -0.1324 0.143 Uiso 0.420(10) 1 calc R U P A 1
C20 C -0.0307(5) 0.140(4) -0.0906(9) 0.096(2) Uani 0.420(10) 1 d . . P A 1
H20A H -0.0352 0.2314 -0.0864 0.143 Uiso 0.420(10) 1 calc R U P A 1
H20B H -0.0275 0.0974 -0.0480 0.143 Uiso 0.420(10) 1 calc R U P A 1
H20C H -0.0518 0.1014 -0.1234 0.143 Uiso 0.420(10) 1 calc R U P A 1
C21 C 0.0054(4) 0.168(2) -0.1751(6) 0.096(2) Uani 0.420(10) 1 d . . P A 1
H21A H -0.0179 0.1501 -0.2089 0.143 Uiso 0.420(10) 1 calc R U P A 1
H21B H 0.0257 0.1242 -0.1862 0.143 Uiso 0.420(10) 1 calc R U P A 1
H21C H 0.0099 0.2609 -0.1728 0.143 Uiso 0.420(10) 1 calc R U P A 1
C19B C 0.0052(3) 0.0109(14) -0.1505(6) 0.096(2) Uani 0.580(10) 1 d D . P A 2
H19D H 0.0056 -0.0671 -0.1244 0.143 Uiso 0.580(10) 1 calc R U P A 2
H19E H 0.0279 0.0155 -0.1641 0.143 Uiso 0.580(10) 1 calc R U P A 2
H19F H -0.0162 0.0087 -0.1896 0.143 Uiso 0.580(10) 1 calc R U P A 2
C20B C -0.0080(3) 0.2380(13) -0.1639(5) 0.096(2) Uani 0.580(10) 1 d D . P A 2
H20D H 0.0142 0.2683 -0.1744 0.143 Uiso 0.580(10) 1 calc R U P A 2
H20E H -0.0189 0.3087 -0.1451 0.143 Uiso 0.580(10) 1 calc R U P A 2
H20F H -0.0260 0.2072 -0.2041 0.143 Uiso 0.580(10) 1 calc R U P A 2
C21B C -0.0270(4) 0.131(3) -0.0765(6) 0.096(2) Uani 0.580(10) 1 d D . P A 2
H21D H -0.0514 0.1242 -0.1090 0.143 Uiso 0.580(10) 1 calc R U P A 2
H21E H -0.0251 0.2133 -0.0536 0.143 Uiso 0.580(10) 1 calc R U P A 2
H21F H -0.0240 0.0607 -0.0446 0.143 Uiso 0.580(10) 1 calc R U P A 2
C22 C 0.08540(12) 0.4570(7) 0.0358(2) 0.0841(19) Uani 1 1 d . . . . .
C23 C 0.05291(14) 0.5470(7) -0.0011(4) 0.141(3) Uani 1 1 d . . . . .
H23A H 0.0497 0.5422 -0.0486 0.212 Uiso 1 1 calc R U . . .
H23B H 0.0586 0.6356 0.0139 0.212 Uiso 1 1 calc R U . . .
H23C H 0.0301 0.5196 0.0082 0.212 Uiso 1 1 calc R U . . .
C24 C 0.12014(13) 0.5124(6) 0.0235(3) 0.0847(18) Uani 1 1 d . . . . .
H24A H 0.1412 0.4562 0.0433 0.127 Uiso 1 1 calc R U . . .
H24B H 0.1249 0.5980 0.0433 0.127 Uiso 1 1 calc R U . . .
H24C H 0.1167 0.5188 -0.0240 0.127 Uiso 1 1 calc R U . . .
C25 C 0.08833(17) 0.4590(8) 0.1099(3) 0.139(3) Uani 1 1 d . . . . .
H25A H 0.0649 0.4305 0.1163 0.209 Uiso 1 1 calc R U . . .
H25B H 0.0938 0.5464 0.1269 0.209 Uiso 1 1 calc R U . . .
H25C H 0.1082 0.4012 0.1334 0.209 Uiso 1 1 calc R U . . .
C31 C 0.24862(12) 0.0560(5) 0.20343(19) 0.0625(15) Uani 1 1 d . . . . .
H31 H 0.2640 -0.0029 0.2332 0.075 Uiso 1 1 calc R U . . .
C32 C 0.26649(12) 0.1563(6) 0.17673(19) 0.0614(15) Uani 1 1 d . . . . .
C33 C 0.30538(11) 0.1513(5) 0.19129(18) 0.0579(14) Uani 1 1 d . . . . .
H33 H 0.3187 0.0867 0.2201 0.070 Uiso 1 1 calc R U . . .
C34 C 0.32442(11) 0.2389(5) 0.16440(19) 0.0570(15) Uani 1 1 d . . . . .
C35 C 0.30406(11) 0.3325(5) 0.12519(18) 0.0579(15) Uani 1 1 d . . . . .
H35 H 0.3173 0.3939 0.1077 0.070 Uiso 1 1 calc R U . . .
C36 C 0.26553(12) 0.3470(6) 0.10820(18) 0.0638(16) Uani 1 1 d . . . . .
C37 C 0.24603(12) 0.2527(5) 0.13540(19) 0.0592(15) Uani 1 1 d . . . . .
C38 C 0.36614(12) 0.2297(6) 0.1765(2) 0.0681(16) Uani 1 1 d D . . . .
C39A C 0.3722(3) 0.1992(15) 0.1128(5) 0.091(2) Uani 0.512(4) 1 d D . P B 1
H39A H 0.3989 0.1948 0.1178 0.136 Uiso 0.512(4) 1 calc R U P B 1
H39B H 0.3611 0.2661 0.0808 0.136 Uiso 0.512(4) 1 calc R U P B 1
H39C H 0.3609 0.1162 0.0971 0.136 Uiso 0.512(4) 1 calc R U P B 1
C40A C 0.3829(3) 0.1445(14) 0.2297(5) 0.091(2) Uani 0.512(4) 1 d D . P B 1
H40A H 0.3765 0.0557 0.2159 0.136 Uiso 0.512(4) 1 calc R U P B 1
H40B H 0.3740 0.1647 0.2676 0.136 Uiso 0.512(4) 1 calc R U P B 1
H40C H 0.4099 0.1548 0.2419 0.136 Uiso 0.512(4) 1 calc R U P B 1
C41A C 0.3827(2) 0.3728(11) 0.1965(5) 0.091(2) Uani 0.512(4) 1 d D . P B 1
H41A H 0.3743 0.4049 0.2332 0.136 Uiso 0.512(4) 1 calc R U P B 1
H41B H 0.3741 0.4303 0.1587 0.136 Uiso 0.512(4) 1 calc R U P B 1
H41C H 0.4098 0.3693 0.2098 0.136 Uiso 0.512(4) 1 calc R U P B 1
C39B C 0.3873(3) 0.2526(16) 0.2491(5) 0.091(2) Uani 0.488(4) 1 d D . P B 2
H39D H 0.3783 0.1932 0.2769 0.136 Uiso 0.488(4) 1 calc R U P B 2
H39E H 0.3834 0.3412 0.2611 0.136 Uiso 0.488(4) 1 calc R U P B 2
H39F H 0.4138 0.2381 0.2555 0.136 Uiso 0.488(4) 1 calc R U P B 2
C40B C 0.3821(3) 0.2882(15) 0.1279(5) 0.091(2) Uani 0.488(4) 1 d D . P B 2
H40D H 0.3862 0.3800 0.1374 0.136 Uiso 0.488(4) 1 calc R U P B 2
H40E H 0.3651 0.2769 0.0837 0.136 Uiso 0.488(4) 1 calc R U P B 2
H40F H 0.4058 0.2467 0.1302 0.136 Uiso 0.488(4) 1 calc R U P B 2
C41B C 0.3778(3) 0.0767(12) 0.1694(6) 0.091(2) Uani 0.488(4) 1 d D . P B 2
H41D H 0.4048 0.0693 0.1814 0.136 Uiso 0.488(4) 1 calc R U P B 2
H41E H 0.3672 0.0482 0.1239 0.136 Uiso 0.488(4) 1 calc R U P B 2
H41F H 0.3683 0.0230 0.1989 0.136 Uiso 0.488(4) 1 calc R U P B 2
C42 C 0.24496(12) 0.4558(6) 0.06447(19) 0.0669(16) Uani 1 1 d . . . . .
C43 C 0.27138(14) 0.5392(6) 0.0378(2) 0.101(2) Uani 1 1 d . . . . .
H43A H 0.2895 0.5808 0.0746 0.151 Uiso 1 1 calc R U . . .
H43B H 0.2571 0.6048 0.0081 0.151 Uiso 1 1 calc R U . . .
H43C H 0.2843 0.4847 0.0137 0.151 Uiso 1 1 calc R U . . .
C44 C 0.22653(13) 0.5436(6) 0.1044(2) 0.0774(17) Uani 1 1 d . . . . .
H44A H 0.2093 0.4932 0.1212 0.116 Uiso 1 1 calc R U . . .
H44B H 0.2131 0.6125 0.0761 0.116 Uiso 1 1 calc R U . . .
H44C H 0.2455 0.5810 0.1414 0.116 Uiso 1 1 calc R U . . .
C45 C 0.21547(12) 0.4052(6) 0.00406(19) 0.0767(18) Uani 1 1 d . . . . .
H45A H 0.2274 0.3551 -0.0234 0.115 Uiso 1 1 calc R U . . .
H45B H 0.2021 0.4776 -0.0214 0.115 Uiso 1 1 calc R U . . .
H45C H 0.1981 0.3504 0.0183 0.115 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.771(3) . ?
Al1 O1 1.807(3) . ?
Al1 N1 1.977(5) . ?
Al1 N2 2.015(4) . ?
Al1 C1 2.047(5) . ?
O1 C17 1.308(5) . ?
O2 C37 1.340(5) . ?
N1 C11 1.311(5) . ?
N1 C7 1.493(6) . ?
N2 C31 1.289(5) . ?
N2 C9 1.478(6) . ?
C1 C6 1.372(6) . ?
C1 C2 1.379(6) . ?
C2 C3 1.372(6) . ?
C2 F5 1.373(5) . ?
C3 C4 1.359(7) . ?
C3 F4 1.370(5) . ?
C4 F3 1.347(5) . ?
C4 C5 1.376(7) . ?
C5 F2 1.349(5) . ?
C5 C6 1.365(6) . ?
C6 F1 1.368(5) . ?
C7 C8 1.515(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.541(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C17 1.410(7) . ?
C12 C13 1.415(6) . ?
C13 C14 1.367(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C14 C18 1.523(6) . ?
C15 C16 1.416(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.420(7) . ?
C16 C22 1.549(7) . ?
C18 C19B 1.446(11) . ?
C18 C20 1.46(2) . ?
C18 C21 1.465(16) . ?
C18 C21B 1.513(15) . ?
C18 C20B 1.615(11) . ?
C18 C19 1.655(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 C24 1.521(7) . ?
C22 C25 1.543(7) . ?
C22 C23 1.564(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.444(6) . ?
C31 H31 0.9500 . ?
C32 C37 1.410(7) . ?
C32 C33 1.412(5) . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(6) . ?
C34 C38 1.525(6) . ?
C35 C36 1.403(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.442(6) . ?
C36 C42 1.529(7) . ?
C38 C40A 1.433(11) . ?
C38 C40B 1.466(11) . ?
C38 C39A 1.469(10) . ?
C38 C39B 1.537(10) . ?
C38 C41A 1.625(11) . ?
C38 C41B 1.671(12) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 C45 1.531(5) . ?
C42 C44 1.541(7) . ?
C42 C43 1.546(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 92.51(15) . . ?
O2 Al1 N1 121.63(15) . . ?
O1 Al1 N1 89.79(17) . . ?
O2 Al1 N2 90.52(16) . . ?
O1 Al1 N2 174.40(17) . . ?
N1 Al1 N2 84.62(18) . . ?
O2 Al1 C1 118.30(19) . . ?
O1 Al1 C1 94.60(18) . . ?
N1 Al1 C1 119.60(19) . . ?
N2 Al1 C1 88.09(18) . . ?
C17 O1 Al1 133.9(4) . . ?
C37 O2 Al1 134.4(3) . . ?
C11 N1 C7 116.7(5) . . ?
C11 N1 Al1 123.7(4) . . ?
C7 N1 Al1 119.6(3) . . ?
C31 N2 C9 117.2(4) . . ?
C31 N2 Al1 125.9(4) . . ?
C9 N2 Al1 116.9(3) . . ?
C6 C1 C2 112.9(4) . . ?
C6 C1 Al1 123.9(3) . . ?
C2 C1 Al1 123.1(3) . . ?
C3 C2 F5 117.3(4) . . ?
C3 C2 C1 124.0(5) . . ?
F5 C2 C1 118.7(4) . . ?
C4 C3 F4 120.5(4) . . ?
C4 C3 C2 119.8(5) . . ?
F4 C3 C2 119.7(5) . . ?
F3 C4 C3 120.0(5) . . ?
F3 C4 C5 120.7(5) . . ?
C3 C4 C5 119.3(4) . . ?
F2 C5 C6 122.5(5) . . ?
F2 C5 C4 119.4(4) . . ?
C6 C5 C4 118.0(5) . . ?
C5 C6 F1 115.3(4) . . ?
C5 C6 C1 125.8(5) . . ?
F1 C6 C1 118.7(4) . . ?
N1 C7 C8 113.6(4) . . ?
N1 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 112.2(4) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C8 110.2(3) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N1 C11 C12 127.9(5) . . ?
N1 C11 H11 116.1 . . ?
C12 C11 H11 116.1 . . ?
C11 C12 C17 121.0(4) . . ?
C11 C12 C13 118.3(5) . . ?
C17 C12 C13 120.7(5) . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 116.4(4) . . ?
C13 C14 C18 123.2(6) . . ?
C15 C14 C18 120.4(5) . . ?
C14 C15 C16 125.3(5) . . ?
C14 C15 H15 117.4 . . ?
C16 C15 H15 117.4 . . ?
C15 C16 C17 116.9(5) . . ?
C15 C16 C22 121.6(5) . . ?
C17 C16 C22 121.5(4) . . ?
O1 C17 C12 121.2(5) . . ?
O1 C17 C16 120.1(5) . . ?
C12 C17 C16 118.7(4) . . ?
C20 C18 C21 121.8(12) . . ?
C19B C18 C21B 120.3(13) . . ?
C19B C18 C14 112.6(6) . . ?
C20 C18 C14 116.5(9) . . ?
C21 C18 C14 107.6(6) . . ?
C21B C18 C14 106.9(6) . . ?
C19B C18 C20B 104.2(7) . . ?
C21B C18 C20B 102.4(12) . . ?
C14 C18 C20B 109.4(5) . . ?
C20 C18 C19 96.2(19) . . ?
C21 C18 C19 104.9(9) . . ?
C14 C18 C19 107.6(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C24 C22 C25 110.7(4) . . ?
C24 C22 C16 111.0(4) . . ?
C25 C22 C16 107.7(5) . . ?
C24 C22 C23 106.1(5) . . ?
C25 C22 C23 108.7(5) . . ?
C16 C22 C23 112.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C31 C32 125.0(5) . . ?
N2 C31 H31 117.5 . . ?
C32 C31 H31 117.5 . . ?
C37 C32 C33 120.9(4) . . ?
C37 C32 C31 121.7(4) . . ?
C33 C32 C31 117.4(5) . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 117.0(4) . . ?
C35 C34 C38 121.4(4) . . ?
C33 C34 C38 121.6(5) . . ?
C34 C35 C36 126.5(4) . . ?
C34 C35 H35 116.7 . . ?
C36 C35 H35 116.7 . . ?
C35 C36 C37 115.7(5) . . ?
C35 C36 C42 123.1(4) . . ?
C37 C36 C42 121.2(4) . . ?
O2 C37 C32 122.1(4) . . ?
O2 C37 C36 119.1(5) . . ?
C32 C37 C36 118.8(4) . . ?
C40A C38 C39A 116.1(8) . . ?
C40A C38 C34 112.0(5) . . ?
C40B C38 C34 117.9(6) . . ?
C39A C38 C34 106.5(5) . . ?
C40B C38 C39B 116.0(7) . . ?
C34 C38 C39B 112.1(5) . . ?
C40A C38 C41A 108.1(7) . . ?
C39A C38 C41A 106.9(7) . . ?
C34 C38 C41A 106.8(5) . . ?
C40B C38 C41B 99.3(8) . . ?
C34 C38 C41B 109.3(5) . . ?
C39B C38 C41B 99.3(8) . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38 C40A H40A 109.5 . . ?
C38 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38 C41A H41A 109.5 . . ?
C38 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C38 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C41B H41D 109.5 . . ?
C38 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C36 C42 C45 112.0(5) . . ?
C36 C42 C44 109.7(4) . . ?
C45 C42 C44 109.3(4) . . ?
C36 C42 C43 111.7(4) . . ?
C45 C42 C43 106.1(4) . . ?
C44 C42 C43 107.9(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
O2 Al1 O1 C17 140.4(3) . . . . ?
N1 Al1 O1 C17 18.8(4) . . . . ?
C1 Al1 O1 C17 -100.9(4) . . . . ?
O1 Al1 O2 C37 -170.4(4) . . . . ?
N1 Al1 O2 C37 -79.1(4) . . . . ?
N2 Al1 O2 C37 4.9(4) . . . . ?
C1 Al1 O2 C37 93.0(4) . . . . ?
C6 C1 C2 C3 -0.4(9) . . . . ?
Al1 C1 C2 C3 -178.8(5) . . . . ?
C6 C1 C2 F5 179.4(5) . . . . ?
Al1 C1 C2 F5 1.0(8) . . . . ?
F5 C2 C3 C4 -177.8(6) . . . . ?
C1 C2 C3 C4 2.0(10) . . . . ?
F5 C2 C3 F4 1.6(9) . . . . ?
C1 C2 C3 F4 -178.6(5) . . . . ?
F4 C3 C4 F3 -0.8(10) . . . . ?
C2 C3 C4 F3 178.6(6) . . . . ?
F4 C3 C4 C5 -179.6(6) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
F3 C4 C5 F2 -0.7(10) . . . . ?
C3 C4 C5 F2 178.1(6) . . . . ?
F3 C4 C5 C6 178.3(6) . . . . ?
C3 C4 C5 C6 -2.9(10) . . . . ?
F2 C5 C6 F1 -2.1(9) . . . . ?
C4 C5 C6 F1 178.9(6) . . . . ?
F2 C5 C6 C1 -176.3(6) . . . . ?
C4 C5 C6 C1 4.8(11) . . . . ?
C2 C1 C6 C5 -3.0(10) . . . . ?
Al1 C1 C6 C5 175.3(5) . . . . ?
C2 C1 C6 F1 -177.0(5) . . . . ?
Al1 C1 C6 F1 1.4(8) . . . . ?
C11 N1 C7 C8 -113.9(4) . . . . ?
Al1 N1 C7 C8 64.2(5) . . . . ?
N1 C7 C8 C9 -55.0(5) . . . . ?
C31 N2 C9 C8 -106.7(4) . . . . ?
Al1 N2 C9 C8 72.1(5) . . . . ?
C7 C8 C9 N2 -11.1(6) . . . . ?
C7 N1 C11 C12 -178.2(4) . . . . ?
Al1 N1 C11 C12 3.7(6) . . . . ?
N1 C11 C12 C17 4.7(7) . . . . ?
N1 C11 C12 C13 -177.4(4) . . . . ?
C11 C12 C13 C14 -178.4(4) . . . . ?
C17 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C12 C13 C14 C18 -178.5(4) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C18 C14 C15 C16 179.4(4) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C14 C15 C16 C22 178.9(4) . . . . ?
Al1 O1 C17 C12 -15.8(6) . . . . ?
Al1 O1 C17 C16 165.9(3) . . . . ?
C11 C12 C17 O1 0.3(6) . . . . ?
C13 C12 C17 O1 -177.6(4) . . . . ?
C11 C12 C17 C16 178.5(4) . . . . ?
C13 C12 C17 C16 0.6(6) . . . . ?
C15 C16 C17 O1 178.3(4) . . . . ?
C22 C16 C17 O1 -1.5(6) . . . . ?
C15 C16 C17 C12 0.1(6) . . . . ?
C22 C16 C17 C12 -179.8(4) . . . . ?
C13 C14 C18 C19B -25.8(9) . . . . ?
C15 C14 C18 C19B 156.1(8) . . . . ?
C13 C14 C18 C20 115.6(19) . . . . ?
C15 C14 C18 C20 -63(2) . . . . ?
C13 C14 C18 C21 -103.6(11) . . . . ?
C15 C14 C18 C21 78.3(11) . . . . ?
C13 C14 C18 C21B 108.6(14) . . . . ?
C15 C14 C18 C21B -69.5(15) . . . . ?
C13 C14 C18 C20B -141.2(7) . . . . ?
C15 C14 C18 C20B 40.7(8) . . . . ?
C13 C14 C18 C19 9.0(8) . . . . ?
C15 C14 C18 C19 -169.1(7) . . . . ?
C15 C16 C22 C24 -121.7(5) . . . . ?
C17 C16 C22 C24 58.2(6) . . . . ?
C15 C16 C22 C25 116.9(5) . . . . ?
C17 C16 C22 C25 -63.2(5) . . . . ?
C15 C16 C22 C23 -2.9(7) . . . . ?
C17 C16 C22 C23 177.0(5) . . . . ?
C9 N2 C31 C32 173.5(4) . . . . ?
Al1 N2 C31 C32 -5.2(7) . . . . ?
N2 C31 C32 C37 3.9(7) . . . . ?
N2 C31 C32 C33 -173.5(4) . . . . ?
C37 C32 C33 C34 -1.4(7) . . . . ?
C31 C32 C33 C34 175.9(4) . . . . ?
C32 C33 C34 C35 2.2(7) . . . . ?
C32 C33 C34 C38 -176.3(4) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
C38 C34 C35 C36 177.0(4) . . . . ?
C34 C35 C36 C37 0.0(7) . . . . ?
C34 C35 C36 C42 179.3(4) . . . . ?
Al1 O2 C37 C32 -7.0(6) . . . . ?
Al1 O2 C37 C36 172.5(3) . . . . ?
C33 C32 C37 O2 179.3(4) . . . . ?
C31 C32 C37 O2 2.0(7) . . . . ?
C33 C32 C37 C36 -0.2(7) . . . . ?
C31 C32 C37 C36 -177.4(4) . . . . ?
C35 C36 C37 O2 -178.6(4) . . . . ?
C42 C36 C37 O2 2.1(6) . . . . ?
C35 C36 C37 C32 0.8(6) . . . . ?
C42 C36 C37 C32 -178.4(4) . . . . ?
C35 C34 C38 C40A 167.0(7) . . . . ?
C33 C34 C38 C40A -14.5(8) . . . . ?
C35 C34 C38 C40B -22.8(9) . . . . ?
C33 C34 C38 C40B 155.7(8) . . . . ?
C35 C34 C38 C39A -65.1(8) . . . . ?
C33 C34 C38 C39A 113.4(8) . . . . ?
C35 C34 C38 C39B 115.8(8) . . . . ?
C33 C34 C38 C39B -65.7(9) . . . . ?
C35 C34 C38 C41A 48.8(6) . . . . ?
C33 C34 C38 C41A -132.7(6) . . . . ?
C35 C34 C38 C41B -135.1(6) . . . . ?
C33 C34 C38 C41B 43.4(6) . . . . ?
C35 C36 C42 C45 123.3(4) . . . . ?
C37 C36 C42 C45 -57.5(5) . . . . ?
C35 C36 C42 C44 -115.2(4) . . . . ?
C37 C36 C42 C44 64.0(5) . . . . ?
C35 C36 C42 C43 4.4(6) . . . . ?
C37 C36 C42 C43 -176.4(4) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR XB33                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_XB174
_database_code_depnum_ccdc_archive 'CCDC 1480281'
_audit_update_record             
;
2016-05-17 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C61 H45 Al B2 Cl4 F30 N2 O2'
_chemical_formula_sum            'C61 H45 Al B2 Cl4 F30 N2 O2'
_chemical_formula_weight         1598.39
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.0007(15)
_cell_length_b                   19.4971(14)
_cell_length_c                   19.4648(17)
_cell_angle_alpha                90
_cell_angle_beta                 113.882(4)
_cell_angle_gamma                90
_cell_volume                     7287.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2709
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      18.72
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3208
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.943

#----------------------------------------------------------------------------#
#                                SQUEEZE RESULTS                             #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 470 77 ' '
2 0.000 0.500 0.000 470 76 ' '
3 0.667 0.229 0.177 7 1 ' '
4 0.667 0.271 0.677 7 0 ' '
5 0.333 0.729 0.323 7 1 ' '
6 0.333 0.771 0.823 7 1 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0788
_diffrn_reflns_av_uneti/neti     0.2114
_diffrn_reflns_number            38629
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_full        25.188
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             16588
_reflns_number_gt                5090
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16588
_refine_ls_number_parameters     881
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2645
_refine_ls_R_factor_gt           0.1298
_refine_ls_wR_factor_ref         0.3981
_refine_ls_wR_factor_gt          0.3422
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.859
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.118



# ............... End of .RES file .............................................

#
# .HKL SHELXL file: XB174.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.69482(9) 0.55797(10) 0.62149(12) 0.0357(5) Uani 1 1 d . . . . .
O1 O 0.7778(2) 0.5273(2) 0.6445(3) 0.0425(13) Uani 1 1 d . . . . .
N1 N 0.6452(2) 0.4740(3) 0.5890(3) 0.0317(13) Uani 1 1 d . . . . .
C1 C 0.6645(3) 0.6375(4) 0.5589(4) 0.0456(19) Uani 1 1 d . . . . .
H1A H 0.6993 0.6740 0.5788 0.068 Uiso 1 1 calc R U . . .
H1B H 0.6199 0.6533 0.5581 0.068 Uiso 1 1 calc R U . . .
H1C H 0.6587 0.6260 0.5077 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5672(3) 0.4692(3) 0.5460(4) 0.0326(16) Uani 1 1 d . . . . .
H2 H 0.5525 0.4207 0.5483 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5302(3) 0.5157(4) 0.5817(4) 0.0356(16) Uani 1 1 d . . . . .
H3A H 0.5467 0.5635 0.5834 0.043 Uiso 1 1 calc R U . . .
H3B H 0.5412 0.5006 0.6338 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5486(3) 0.4876(4) 0.4648(4) 0.0339(16) Uani 1 1 d . . . . .
H4A H 0.5722 0.4556 0.4433 0.041 Uiso 1 1 calc R U . . .
H4B H 0.5654 0.5345 0.4619 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6797(3) 0.4169(3) 0.5969(4) 0.0345(16) Uani 1 1 d . . . . .
H5 H 0.6524 0.3766 0.5801 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7546(3) 0.4074(3) 0.6282(4) 0.0373(17) Uani 1 1 d . . . . .
C7 C 0.7788(3) 0.3398(4) 0.6336(4) 0.0410(18) Uani 1 1 d . . . . .
H7 H 0.7468 0.3029 0.6227 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8481(3) 0.3265(4) 0.6544(5) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.8925(4) 0.3817(4) 0.6681(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.9405 0.3725 0.6815 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8717(3) 0.4516(4) 0.6635(5) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.8013(3) 0.4625(4) 0.6453(4) 0.0390(17) Uani 1 1 d . . . . .
C12 C 0.8750(4) 0.2527(4) 0.6593(6) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.8248(5) 0.2009(4) 0.6687(8) 0.101(4) Uani 1 1 d . . . . .
H13A H 0.7830 0.1976 0.6217 0.151 Uiso 1 1 calc R U . . .
H13B H 0.8117 0.2158 0.7093 0.151 Uiso 1 1 calc R U . . .
H13C H 0.8474 0.1559 0.6811 0.151 Uiso 1 1 calc R U . . .
C14 C 0.8865(8) 0.2375(6) 0.5868(8) 0.137(5) Uani 1 1 d . . . . .
H14A H 0.9077 0.1921 0.5909 0.205 Uiso 1 1 calc R U . . .
H14B H 0.9173 0.2724 0.5806 0.205 Uiso 1 1 calc R U . . .
H14C H 0.8416 0.2384 0.5433 0.205 Uiso 1 1 calc R U . . .
C15 C 0.9459(5) 0.2449(5) 0.7236(8) 0.108(5) Uani 1 1 d . . . . .
H15A H 0.9586 0.1962 0.7306 0.161 Uiso 1 1 calc R U . . .
H15B H 0.9442 0.2632 0.7697 0.161 Uiso 1 1 calc R U . . .
H15C H 0.9806 0.2702 0.7121 0.161 Uiso 1 1 calc R U . . .
C16 C 0.9246(4) 0.5108(5) 0.6868(8) 0.087(4) Uani 1 1 d . . . . .
C17 C 0.9057(5) 0.5619(6) 0.6232(10) 0.130(6) Uani 1 1 d . . . . .
H17A H 0.8898 0.5372 0.5752 0.195 Uiso 1 1 calc R U . . .
H17B H 0.9467 0.5895 0.6295 0.195 Uiso 1 1 calc R U . . .
H17C H 0.8684 0.5919 0.6235 0.195 Uiso 1 1 calc R U . . .
C18 C 0.9305(4) 0.5462(5) 0.7596(8) 0.117(6) Uani 1 1 d . . . . .
H18A H 0.8844 0.5625 0.7539 0.175 Uiso 1 1 calc R U . . .
H18B H 0.9624 0.5853 0.7700 0.175 Uiso 1 1 calc R U . . .
H18C H 0.9483 0.5135 0.8014 0.175 Uiso 1 1 calc R U . . .
C19 C 0.9999(4) 0.4827(5) 0.6997(9) 0.122(6) Uani 1 1 d . . . . .
H19A H 1.0125 0.4449 0.7360 0.183 Uiso 1 1 calc R U . . .
H19B H 1.0341 0.5197 0.7190 0.183 Uiso 1 1 calc R U . . .
H19C H 0.9992 0.4661 0.6519 0.183 Uiso 1 1 calc R U . . .
O20 O 0.6915(2) 0.5718(2) 0.7136(3) 0.0488(13) Uani 1 1 d . . . . .
C21 C 0.7286(4) 0.5245(5) 0.7763(5) 0.070(3) Uani 1 1 d . . . . .
H21A H 0.7445 0.4839 0.7571 0.084 Uiso 1 1 calc R U . . .
H21B H 0.6964 0.5086 0.7987 0.084 Uiso 1 1 calc R U . . .
C22 C 0.7911(6) 0.5598(9) 0.8364(8) 0.164(8) Uani 1 1 d . . . . .
H22A H 0.8265 0.5687 0.8167 0.246 Uiso 1 1 calc R U . . .
H22B H 0.8108 0.5301 0.8807 0.246 Uiso 1 1 calc R U . . .
H22C H 0.7764 0.6033 0.8505 0.246 Uiso 1 1 calc R U . . .
C23 C 0.6637(5) 0.6354(4) 0.7340(6) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.7020 0.6595 0.7746 0.074 Uiso 1 1 calc R U . . .
H23B H 0.6455 0.6662 0.6898 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6075(4) 0.6205(4) 0.7591(5) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.5765 0.5853 0.7266 0.090 Uiso 1 1 calc R U . . .
H24B H 0.5809 0.6624 0.7564 0.090 Uiso 1 1 calc R U . . .
H24C H 0.6279 0.6038 0.8111 0.090 Uiso 1 1 calc R U . . .
N51 N 0.6447(2) 0.6123(3) 0.1917(4) 0.0411(15) Uani 1 1 d . . . . .
H51A H 0.6553 0.6565 0.2070 0.049 Uiso 1 1 calc R U . . .
H51B H 0.6298 0.6134 0.1408 0.049 Uiso 1 1 calc R U . . .
B51 B 0.5748(4) 0.5980(5) 0.2039(5) 0.045(2) Uani 1 1 d . . . . .
B52 B 0.7206(4) 0.5751(4) 0.2198(5) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.5100(3) 0.6356(4) 0.1331(4) 0.0456(19) Uani 1 1 d . . . . .
C52A C 0.4457(11) 0.6171(9) 0.1011(10) 0.041(4) Uani 0.576(7) 1 d . . P A 1
C53A C 0.3875(10) 0.6494(11) 0.0520(14) 0.055(5) Uani 0.576(7) 1 d D . P A 1
C54A C 0.3978(9) 0.7163(12) 0.0347(11) 0.051(6) Uani 0.576(7) 1 d D . P A 1
F52A F 0.4264(5) 0.5506(5) 0.1177(7) 0.057(3) Uani 0.576(7) 1 d . . P A 1
F53A F 0.3245(4) 0.6215(5) 0.0213(7) 0.079(3) Uani 0.576(7) 1 d . . P A 1
F54A F 0.3452(7) 0.7545(7) -0.0135(7) 0.071(4) Uani 0.576(7) 1 d . . P A 1
C52B C 0.4444(16) 0.5996(14) 0.0733(14) 0.041(4) Uani 0.424(7) 1 d . . P A 2
C53B C 0.3995(15) 0.6408(16) 0.0233(19) 0.055(5) Uani 0.424(7) 1 d D . P A 2
C54B C 0.4062(13) 0.7101(17) 0.0125(16) 0.051(6) Uani 0.424(7) 1 d D . P A 2
F52B F 0.4335(7) 0.5330(7) 0.0809(9) 0.057(3) Uani 0.424(7) 1 d . . P A 2
F53B F 0.3383(6) 0.6074(7) -0.0257(9) 0.079(3) Uani 0.424(7) 1 d . . P A 2
F54B F 0.3559(10) 0.7407(11) -0.0485(10) 0.071(4) Uani 0.424(7) 1 d . . P A 2
C55 C 0.4633(3) 0.7436(4) 0.0646(4) 0.0453(19) Uani 1 1 d D . . . .
C56 C 0.5164(3) 0.7040(4) 0.1160(4) 0.0382(17) Uani 1 1 d . . . . .
C61 C 0.5806(4) 0.6472(3) 0.2834(3) 0.0848(15) Uani 1 1 d G . . . .
C62 C 0.6317(3) 0.6958(3) 0.3191(4) 0.0848(15) Uani 1 1 d G . . . .
C63 C 0.6278(3) 0.7358(3) 0.3764(4) 0.0848(15) Uani 1 1 d G . . . .
C64 C 0.5727(4) 0.7273(3) 0.3978(3) 0.0848(15) Uani 1 1 d G . . . .
C65 C 0.5216(3) 0.6787(3) 0.3621(4) 0.0848(15) Uani 1 1 d G . . . .
C66 C 0.5255(3) 0.6386(3) 0.3048(4) 0.0848(15) Uani 1 1 d G . . . .
C71 C 0.5656(3) 0.5171(4) 0.2065(4) 0.0395(18) Uani 1 1 d . . . . .
C72 C 0.5680(3) 0.4765(4) 0.2662(5) 0.047(2) Uani 1 1 d . . . . .
C73 C 0.5633(4) 0.4074(4) 0.2652(6) 0.055(2) Uani 1 1 d . . . . .
C74 C 0.5543(4) 0.3733(4) 0.2063(6) 0.065(3) Uani 1 1 d . . . . .
C75 C 0.5503(5) 0.4060(5) 0.1387(6) 0.070(3) Uani 1 1 d . . . . .
C76 C 0.5570(3) 0.4767(4) 0.1429(5) 0.046(2) Uani 1 1 d . . . . .
C81 C 0.7248(3) 0.5107(4) 0.2760(4) 0.0379(18) Uani 1 1 d . . . . .
C82 C 0.7224(3) 0.4416(4) 0.2597(5) 0.0392(17) Uani 1 1 d . . . . .
C83 C 0.7269(4) 0.3912(4) 0.3114(6) 0.051(2) Uani 1 1 d . . . . .
C84 C 0.7320(4) 0.4061(4) 0.3810(5) 0.052(2) Uani 1 1 d . . . . .
C85 C 0.7339(4) 0.4743(5) 0.4006(5) 0.052(2) Uani 1 1 d . . . . .
C86 C 0.7293(3) 0.5230(4) 0.3488(5) 0.0436(19) Uani 1 1 d . . . . .
C91 C 0.7829(3) 0.6351(3) 0.2608(4) 0.0406(18) Uani 1 1 d . . . . .
C92 C 0.8422(3) 0.6274(4) 0.3216(5) 0.052(2) Uani 1 1 d . . . . .
C93 C 0.8916(4) 0.6795(4) 0.3517(6) 0.066(3) Uani 1 1 d . . . . .
C94 C 0.8828(4) 0.7398(4) 0.3175(6) 0.065(3) Uani 1 1 d . . . . .
C95 C 0.8244(4) 0.7503(4) 0.2517(5) 0.054(2) Uani 1 1 d . . . . .
C96 C 0.7767(3) 0.6969(4) 0.2229(5) 0.0438(19) Uani 1 1 d . . . . .
C101 C 0.7362(4) 0.5493(4) 0.1467(5) 0.0477(19) Uani 1 1 d . . . . .
C102 C 0.7970(4) 0.5128(4) 0.1606(5) 0.050(2) Uani 1 1 d . . . . .
C103 C 0.8218(6) 0.4904(5) 0.1085(8) 0.078(3) Uani 1 1 d . . . . .
C104 C 0.7831(9) 0.5038(6) 0.0368(10) 0.101(4) Uani 1 1 d . . . . .
C105 C 0.7208(6) 0.5412(5) 0.0129(6) 0.074(3) Uani 1 1 d . . . . .
C106 C 0.7000(4) 0.5652(4) 0.0705(5) 0.056(2) Uani 1 1 d . . . . .
F55 F 0.4744(2) 0.8088(2) 0.0511(3) 0.0563(12) Uani 1 1 d . . . . .
F56 F 0.57631(19) 0.73829(19) 0.1533(3) 0.0528(12) Uani 1 1 d . . . . .
F62 F 0.6805(4) 0.7089(3) 0.3014(4) 0.1130(10) Uani 1 1 d . . . . .
F63 F 0.6766(4) 0.7833(3) 0.4123(4) 0.1130(10) Uani 1 1 d . . . . .
F64 F 0.5673(4) 0.7635(3) 0.4535(4) 0.1130(10) Uani 1 1 d . . . . .
F65 F 0.4674(4) 0.6710(3) 0.3794(4) 0.1130(10) Uani 1 1 d . . . . .
F66 F 0.4725(4) 0.5942(3) 0.2651(4) 0.1130(10) Uani 1 1 d . . . . .
F72 F 0.5792(2) 0.5068(2) 0.3330(3) 0.0639(14) Uani 1 1 d . . . . .
F73 F 0.5686(2) 0.3720(2) 0.3284(3) 0.0727(15) Uani 1 1 d . . . . .
F74 F 0.5502(3) 0.3026(3) 0.2036(4) 0.109(2) Uani 1 1 d . . . . .
F75 F 0.5419(4) 0.3722(3) 0.0771(4) 0.112(2) Uani 1 1 d . . . . .
F76 F 0.5546(2) 0.5084(2) 0.0801(3) 0.0635(13) Uani 1 1 d . . . . .
F82 F 0.7141(2) 0.4203(2) 0.1909(3) 0.0526(11) Uani 1 1 d . . . . .
F83 F 0.7226(2) 0.3239(2) 0.2895(3) 0.0671(14) Uani 1 1 d . . . . .
F84 F 0.7353(3) 0.3565(2) 0.4303(3) 0.0763(15) Uani 1 1 d . . . . .
F85 F 0.7366(3) 0.4914(3) 0.4682(3) 0.0776(15) Uani 1 1 d . . . . .
F86 F 0.7306(2) 0.5900(2) 0.3722(2) 0.0561(12) Uani 1 1 d . . . . .
F92 F 0.8585(2) 0.5691(2) 0.3630(3) 0.0635(14) Uani 1 1 d . . . . .
F93 F 0.9490(2) 0.6682(3) 0.4148(3) 0.091(2) Uani 1 1 d . . . . .
F94 F 0.9286(2) 0.7924(3) 0.3441(4) 0.092(2) Uani 1 1 d . . . . .
F95 F 0.8140(2) 0.8104(2) 0.2132(3) 0.0707(16) Uani 1 1 d . . . . .
F96 F 0.72219(19) 0.7113(2) 0.1581(3) 0.0538(12) Uani 1 1 d . . . . .
F102 F 0.8394(2) 0.4978(2) 0.2301(3) 0.0625(13) Uani 1 1 d . . . . .
F103 F 0.8801(3) 0.4558(3) 0.1252(4) 0.100(2) Uani 1 1 d . . . . .
F104 F 0.8005(4) 0.4843(4) -0.0212(4) 0.120(2) Uani 1 1 d . . . . .
F105 F 0.6825(4) 0.5588(3) -0.0566(4) 0.112(2) Uani 1 1 d . . . . .
F106 F 0.6408(2) 0.6027(3) 0.0471(3) 0.0721(15) Uani 1 1 d . . . . .
C201 C 1.0660(8) 0.5839(7) 0.5706(9) 0.135(5) Uani 1 1 d . . . . .
H20A H 1.0878 0.5474 0.6083 0.162 Uiso 1 1 calc R U . . .
H20B H 1.0148 0.5781 0.5511 0.162 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0886(2) 0.6634(3) 0.6136(4) 0.221(3) Uani 1 1 d . . . . .
Cl2 Cl 1.0908(2) 0.5751(3) 0.5009(3) 0.190(2) Uani 1 1 d . . . . .
C211 C 0.2277(7) 0.6743(6) 0.1254(8) 0.119(4) Uani 1 1 d . . . . .
H21C H 0.2242 0.7247 0.1187 0.143 Uiso 1 1 calc R U . . .
H21D H 0.2111 0.6529 0.0750 0.143 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3111(3) 0.6523(3) 0.1753(6) 0.308(5) Uani 1 1 d . . . . .
Cl4 Cl 0.1777(3) 0.6488(3) 0.1685(4) 0.244(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.721(4) . ?
Al1 O20 1.842(6) . ?
Al1 N1 1.906(5) . ?
Al1 C1 1.915(7) . ?
O1 C11 1.354(8) . ?
N1 C5 1.303(8) . ?
N1 C2 1.511(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.510(9) . ?
C2 C3 1.532(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.533(8) 3_666 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C3 1.533(8) 3_666 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.451(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.400(9) . ?
C6 C7 1.401(9) . ?
C7 C8 1.368(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(10) . ?
C8 C12 1.534(10) . ?
C9 C10 1.422(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(9) . ?
C10 C16 1.538(11) . ?
C12 C15 1.515(12) . ?
C12 C13 1.525(12) . ?
C12 C14 1.551(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.513(16) . ?
C16 C18 1.535(17) . ?
C16 C19 1.594(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O20 C21 1.476(9) . ?
O20 C23 1.490(9) . ?
C21 C22 1.524(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.478(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N51 B51 1.604(10) . ?
N51 B52 1.632(9) . ?
N51 H51A 0.9100 . ?
N51 H51B 0.9100 . ?
B51 C71 1.591(11) . ?
B51 C51 1.665(11) . ?
B51 C61 1.782(11) . ?
B52 C81 1.644(11) . ?
B52 C101 1.662(12) . ?
B52 C91 1.694(10) . ?
C51 C52A 1.29(2) . ?
C51 C56 1.393(10) . ?
C51 C52B 1.56(3) . ?
C52A C53A 1.36(3) . ?
C52A F52A 1.43(2) . ?
C53A F53A 1.33(2) . ?
C53A C54A 1.386(15) . ?
C54A F54A 1.35(3) . ?
C54A C55 1.365(15) . ?
C52B C53B 1.32(4) . ?
C52B F52B 1.34(3) . ?
C53B C54B 1.384(18) . ?
C53B F53B 1.41(4) . ?
C54B F54B 1.36(4) . ?
C54B C55 1.382(18) . ?
C55 F55 1.337(8) . ?
C55 C56 1.392(9) . ?
C56 F56 1.349(7) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 F62 1.232(8) . ?
C62 C63 1.3900 . ?
C63 F63 1.347(9) . ?
C63 C64 1.3900 . ?
C64 F64 1.337(8) . ?
C64 C65 1.3900 . ?
C65 F65 1.318(8) . ?
C65 C66 1.3900 . ?
C66 F66 1.374(9) . ?
C71 C72 1.389(10) . ?
C71 C76 1.416(11) . ?
C72 C73 1.350(11) . ?
C72 F72 1.360(9) . ?
C73 C74 1.272(13) . ?
C73 F73 1.376(10) . ?
C74 F74 1.381(10) . ?
C74 C75 1.432(14) . ?
C75 F75 1.317(12) . ?
C75 C76 1.384(12) . ?
C76 F76 1.353(9) . ?
C81 C82 1.380(9) . ?
C81 C86 1.403(11) . ?
C82 F82 1.345(8) . ?
C82 C83 1.382(11) . ?
C83 C84 1.347(12) . ?
C83 F83 1.372(8) . ?
C84 F84 1.344(9) . ?
C84 C85 1.379(12) . ?
C85 F85 1.337(9) . ?
C85 C86 1.359(11) . ?
C86 F86 1.379(8) . ?
C91 C92 1.335(10) . ?
C91 C96 1.391(10) . ?
C92 F92 1.355(9) . ?
C92 C93 1.400(11) . ?
C93 C94 1.328(12) . ?
C93 F93 1.345(10) . ?
C94 F94 1.357(9) . ?
C94 C95 1.383(12) . ?
C95 F95 1.361(9) . ?
C95 C96 1.395(10) . ?
C96 F96 1.346(8) . ?
C101 C102 1.389(11) . ?
C101 C106 1.402(11) . ?
C102 F102 1.316(10) . ?
C102 C103 1.384(14) . ?
C103 F103 1.318(12) . ?
C103 C104 1.327(17) . ?
C104 F104 1.372(13) . ?
C104 C105 1.404(17) . ?
C105 F105 1.310(11) . ?
C105 C106 1.435(14) . ?
C106 F106 1.352(9) . ?
C201 Cl2 1.647(14) . ?
C201 Cl1 1.735(16) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C211 Cl4 1.662(13) . ?
C211 Cl3 1.678(15) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O20 103.4(2) . . ?
O1 Al1 N1 98.5(2) . . ?
O20 Al1 N1 102.6(2) . . ?
O1 Al1 C1 119.2(3) . . ?
O20 Al1 C1 111.5(3) . . ?
N1 Al1 C1 119.2(3) . . ?
C11 O1 Al1 130.7(4) . . ?
C5 N1 C2 116.0(5) . . ?
C5 N1 Al1 119.4(4) . . ?
C2 N1 Al1 124.2(4) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 N1 109.2(5) . . ?
C4 C2 C3 111.7(5) . . ?
N1 C2 C3 110.2(5) . . ?
C4 C2 H2 108.5 . . ?
N1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C2 C3 C4 109.3(5) . 3_666 ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 3_666 . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 3_666 . ?
H3A C3 H3B 108.3 . . ?
C2 C4 C3 111.6(5) . 3_666 ?
C2 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 3_666 . ?
C2 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 3_666 . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C6 128.0(6) . . ?
N1 C5 H5 116.0 . . ?
C6 C5 H5 116.0 . . ?
C11 C6 C7 120.4(6) . . ?
C11 C6 C5 122.5(6) . . ?
C7 C6 C5 116.8(6) . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 117.6(6) . . ?
C7 C8 C12 121.2(6) . . ?
C9 C8 C12 121.1(6) . . ?
C8 C9 C10 124.7(6) . . ?
C8 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C11 C10 C9 115.6(6) . . ?
C11 C10 C16 121.8(7) . . ?
C9 C10 C16 122.2(6) . . ?
O1 C11 C10 119.4(6) . . ?
O1 C11 C6 119.8(5) . . ?
C10 C11 C6 120.8(6) . . ?
C15 C12 C13 109.2(9) . . ?
C15 C12 C8 111.0(7) . . ?
C13 C12 C8 111.9(6) . . ?
C15 C12 C14 105.7(9) . . ?
C13 C12 C14 110.6(10) . . ?
C8 C12 C14 108.2(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.9(10) . . ?
C17 C16 C10 109.5(9) . . ?
C18 C16 C10 112.9(9) . . ?
C17 C16 C19 105.6(9) . . ?
C18 C16 C19 107.8(9) . . ?
C10 C16 C19 109.9(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 O20 C23 115.6(7) . . ?
C21 O20 Al1 119.9(5) . . ?
C23 O20 Al1 123.7(5) . . ?
O20 C21 C22 110.8(8) . . ?
O20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 O20 112.1(6) . . ?
C24 C23 H23A 109.2 . . ?
O20 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
O20 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
B51 N51 B52 134.6(6) . . ?
B51 N51 H51A 103.5 . . ?
B52 N51 H51A 103.5 . . ?
B51 N51 H51B 103.5 . . ?
B52 N51 H51B 103.5 . . ?
H51A N51 H51B 105.3 . . ?
C71 B51 N51 107.8(6) . . ?
C71 B51 C51 113.2(7) . . ?
N51 B51 C51 106.9(6) . . ?
C71 B51 C61 118.2(6) . . ?
N51 B51 C61 106.9(6) . . ?
C51 B51 C61 103.1(6) . . ?
N51 B52 C81 110.1(5) . . ?
N51 B52 C101 110.6(6) . . ?
C81 B52 C101 111.3(6) . . ?
N51 B52 C91 108.3(5) . . ?
C81 B52 C91 113.1(6) . . ?
C101 B52 C91 103.3(5) . . ?
C52A C51 C56 109.6(11) . . ?
C56 C51 C52B 113.1(13) . . ?
C52A C51 B51 128.5(11) . . ?
C56 C51 B51 119.6(6) . . ?
C52B C51 B51 126.6(13) . . ?
C51 C52A C53A 132.6(19) . . ?
C51 C52A F52A 118.8(16) . . ?
C53A C52A F52A 108.7(16) . . ?
F53A C53A C52A 125.1(18) . . ?
F53A C53A C54A 120.1(16) . . ?
C52A C53A C54A 115(2) . . ?
F54A C54A C55 118.8(18) . . ?
F54A C54A C53A 121.6(15) . . ?
C55 C54A C53A 120(2) . . ?
C53B C52B F52B 125(3) . . ?
C53B C52B C51 115(2) . . ?
F52B C52B C51 119(2) . . ?
C52B C53B C54B 128(3) . . ?
C52B C53B F53B 114(3) . . ?
C54B C53B F53B 118(2) . . ?
F54B C54B C55 125(3) . . ?
F54B C54B C53B 118(2) . . ?
C55 C54B C53B 117(3) . . ?
F55 C55 C54A 120.9(12) . . ?
F55 C55 C54B 118.3(16) . . ?
F55 C55 C56 121.0(6) . . ?
C54A C55 C56 117.7(12) . . ?
C54B C55 C56 118.0(17) . . ?
F56 C56 C55 114.4(6) . . ?
F56 C56 C51 120.3(6) . . ?
C55 C56 C51 125.2(6) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B51 124.7(5) . . ?
C66 C61 B51 115.1(5) . . ?
F62 C62 C63 115.7(7) . . ?
F62 C62 C61 124.2(7) . . ?
C63 C62 C61 120.0 . . ?
F63 C63 C62 121.5(6) . . ?
F63 C63 C64 118.5(6) . . ?
C62 C63 C64 120.0 . . ?
F64 C64 C63 122.4(6) . . ?
F64 C64 C65 117.6(6) . . ?
C63 C64 C65 120.0 . . ?
F65 C65 C64 121.4(6) . . ?
F65 C65 C66 118.6(6) . . ?
C64 C65 C66 120.0 . . ?
F66 C66 C65 120.6(6) . . ?
F66 C66 C61 119.2(6) . . ?
C65 C66 C61 120.0 . . ?
C72 C71 C76 111.2(7) . . ?
C72 C71 B51 128.9(8) . . ?
C76 C71 B51 119.9(7) . . ?
C73 C72 F72 115.4(8) . . ?
C73 C72 C71 125.4(9) . . ?
F72 C72 C71 119.1(7) . . ?
C74 C73 C72 121.1(9) . . ?
C74 C73 F73 118.2(8) . . ?
C72 C73 F73 120.7(9) . . ?
C73 C74 F74 122.6(9) . . ?
C73 C74 C75 121.8(8) . . ?
F74 C74 C75 115.5(10) . . ?
F75 C75 C76 121.6(9) . . ?
F75 C75 C74 123.4(8) . . ?
C76 C75 C74 115.0(9) . . ?
F76 C76 C75 115.9(8) . . ?
F76 C76 C71 118.7(7) . . ?
C75 C76 C71 125.4(8) . . ?
C82 C81 C86 112.4(7) . . ?
C82 C81 B52 127.3(7) . . ?
C86 C81 B52 120.3(7) . . ?
F82 C82 C81 120.6(7) . . ?
F82 C82 C83 116.7(7) . . ?
C81 C82 C83 122.8(8) . . ?
C84 C83 F83 119.2(8) . . ?
C84 C83 C82 122.2(7) . . ?
F83 C83 C82 118.5(8) . . ?
F84 C84 C83 121.5(8) . . ?
F84 C84 C85 120.6(8) . . ?
C83 C84 C85 117.9(8) . . ?
F85 C85 C86 121.2(8) . . ?
F85 C85 C84 119.9(8) . . ?
C86 C85 C84 118.9(8) . . ?
C85 C86 F86 115.5(8) . . ?
C85 C86 C81 125.8(7) . . ?
F86 C86 C81 118.7(7) . . ?
C92 C91 C96 114.9(7) . . ?
C92 C91 B52 127.2(7) . . ?
C96 C91 B52 117.4(6) . . ?
C91 C92 F92 122.8(7) . . ?
C91 C92 C93 123.9(8) . . ?
F92 C92 C93 113.2(7) . . ?
C94 C93 F93 119.6(8) . . ?
C94 C93 C92 120.2(8) . . ?
F93 C93 C92 120.2(8) . . ?
C93 C94 F94 122.9(8) . . ?
C93 C94 C95 119.1(8) . . ?
F94 C94 C95 117.9(8) . . ?
F95 C95 C94 121.4(7) . . ?
F95 C95 C96 119.5(7) . . ?
C94 C95 C96 119.1(8) . . ?
F96 C96 C91 122.6(6) . . ?
F96 C96 C95 114.9(7) . . ?
C91 C96 C95 122.4(7) . . ?
C102 C101 C106 112.4(8) . . ?
C102 C101 B52 118.2(7) . . ?
C106 C101 B52 129.0(7) . . ?
F102 C102 C103 112.6(9) . . ?
F102 C102 C101 119.9(7) . . ?
C103 C102 C101 127.4(10) . . ?
F103 C103 C104 118.1(12) . . ?
F103 C103 C102 124.6(11) . . ?
C104 C103 C102 117.3(11) . . ?
C103 C104 F104 123.9(14) . . ?
C103 C104 C105 122.8(11) . . ?
F104 C104 C105 113.2(15) . . ?
F105 C105 C104 125.4(12) . . ?
F105 C105 C106 117.9(11) . . ?
C104 C105 C106 116.6(10) . . ?
F106 C106 C101 120.4(8) . . ?
F106 C106 C105 116.2(8) . . ?
C101 C106 C105 123.3(9) . . ?
Cl2 C201 Cl1 111.9(8) . . ?
Cl2 C201 H20A 109.2 . . ?
Cl1 C201 H20A 109.2 . . ?
Cl2 C201 H20B 109.2 . . ?
Cl1 C201 H20B 109.2 . . ?
H20A C201 H20B 107.9 . . ?
Cl4 C211 Cl3 110.8(9) . . ?
Cl4 C211 H21C 109.5 . . ?
Cl3 C211 H21C 109.5 . . ?
Cl4 C211 H21D 109.5 . . ?
Cl3 C211 H21D 109.5 . . ?
H21C C211 H21D 108.1 . . ?

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
O20 Al1 O1 C11 100.3(6) . . . . ?
N1 Al1 O1 C11 -4.9(7) . . . . ?
C1 Al1 O1 C11 -135.4(6) . . . . ?
C5 N1 C2 C4 -95.3(7) . . . . ?
Al1 N1 C2 C4 77.6(6) . . . . ?
C5 N1 C2 C3 141.6(6) . . . . ?
Al1 N1 C2 C3 -45.5(7) . . . . ?
C4 C2 C3 C4 56.0(7) . . . 3_666 ?
N1 C2 C3 C4 177.6(5) . . . 3_666 ?
N1 C2 C4 C3 -179.5(5) . . . 3_666 ?
C3 C2 C4 C3 -57.2(8) . . . 3_666 ?
C2 N1 C5 C6 172.9(6) . . . . ?
Al1 N1 C5 C6 -0.3(10) . . . . ?
N1 C5 C6 C11 -9.4(12) . . . . ?
N1 C5 C6 C7 177.1(7) . . . . ?
C11 C6 C7 C8 -1.1(11) . . . . ?
C5 C6 C7 C8 172.5(7) . . . . ?
C6 C7 C8 C9 -1.4(12) . . . . ?
C6 C7 C8 C12 -179.0(8) . . . . ?
C7 C8 C9 C10 1.3(13) . . . . ?
C12 C8 C9 C10 178.9(9) . . . . ?
C8 C9 C10 C11 1.4(13) . . . . ?
C8 C9 C10 C16 173.9(10) . . . . ?
Al1 O1 C11 C10 177.4(6) . . . . ?
Al1 O1 C11 C6 -2.8(10) . . . . ?
C9 C10 C11 O1 175.9(7) . . . . ?
C16 C10 C11 O1 3.3(13) . . . . ?
C9 C10 C11 C6 -3.9(12) . . . . ?
C16 C10 C11 C6 -176.5(9) . . . . ?
C7 C6 C11 O1 -175.8(7) . . . . ?
C5 C6 C11 O1 10.8(11) . . . . ?
C7 C6 C11 C10 3.9(11) . . . . ?
C5 C6 C11 C10 -169.4(7) . . . . ?
C7 C8 C12 C15 -144.3(9) . . . . ?
C9 C8 C12 C15 38.2(13) . . . . ?
C7 C8 C12 C13 -21.9(13) . . . . ?
C9 C8 C12 C13 160.6(9) . . . . ?
C7 C8 C12 C14 100.2(10) . . . . ?
C9 C8 C12 C14 -77.4(11) . . . . ?
C11 C10 C16 C17 -61.3(13) . . . . ?
C9 C10 C16 C17 126.6(10) . . . . ?
C11 C10 C16 C18 62.7(12) . . . . ?
C9 C10 C16 C18 -109.4(10) . . . . ?
C11 C10 C16 C19 -176.9(10) . . . . ?
C9 C10 C16 C19 11.0(15) . . . . ?
O1 Al1 O20 C21 -35.5(6) . . . . ?
N1 Al1 O20 C21 66.6(5) . . . . ?
C1 Al1 O20 C21 -164.7(5) . . . . ?
O1 Al1 O20 C23 133.4(5) . . . . ?
N1 Al1 O20 C23 -124.6(5) . . . . ?
C1 Al1 O20 C23 4.1(6) . . . . ?
C23 O20 C21 C22 -59.8(11) . . . . ?
Al1 O20 C21 C22 109.9(9) . . . . ?
C21 O20 C23 C24 -66.4(9) . . . . ?
Al1 O20 C23 C24 124.3(7) . . . . ?
B52 N51 B51 C71 -35.5(11) . . . . ?
B52 N51 B51 C51 -157.6(7) . . . . ?
B52 N51 B51 C61 92.5(8) . . . . ?
B51 N51 B52 C81 -3.0(11) . . . . ?
B51 N51 B52 C101 120.4(8) . . . . ?
B51 N51 B52 C91 -127.1(8) . . . . ?
C71 B51 C51 C52A 29.9(15) . . . . ?
N51 B51 C51 C52A 148.5(12) . . . . ?
C61 B51 C51 C52A -99.0(13) . . . . ?
C71 B51 C51 C56 -169.3(7) . . . . ?
N51 B51 C51 C56 -50.7(9) . . . . ?
C61 B51 C51 C56 61.8(8) . . . . ?
C71 B51 C51 C52B 0.8(17) . . . . ?
N51 B51 C51 C52B 119.4(15) . . . . ?
C61 B51 C51 C52B -128.1(15) . . . . ?
C56 C51 C52A C53A 5(2) . . . . ?
B51 C51 C52A C53A 167.8(16) . . . . ?
C56 C51 C52A F52A -173.5(11) . . . . ?
B51 C51 C52A F52A -11(2) . . . . ?
C51 C52A C53A F53A 176.9(16) . . . . ?
F52A C52A C53A F53A -4(2) . . . . ?
C51 C52A C53A C54A -3(3) . . . . ?
F52A C52A C53A C54A 176.0(15) . . . . ?
F53A C53A C54A F54A 0(3) . . . . ?
C52A C53A C54A F54A 179.4(16) . . . . ?
F53A C53A C54A C55 -177.7(15) . . . . ?
C52A C53A C54A C55 2(3) . . . . ?
C56 C51 C52B C53B -11(3) . . . . ?
B51 C51 C52B C53B 178.7(17) . . . . ?
C56 C51 C52B F52B 177.1(18) . . . . ?
B51 C51 C52B F52B 6(3) . . . . ?
F52B C52B C53B C54B 179(3) . . . . ?
C51 C52B C53B C54B 7(4) . . . . ?
F52B C52B C53B F53B -3(4) . . . . ?
C51 C52B C53B F53B -174.9(18) . . . . ?
C52B C53B C54B F54B 173(3) . . . . ?
F53B C53B C54B F54B -5(4) . . . . ?
C52B C53B C54B C55 -8(4) . . . . ?
F53B C53B C54B C55 174(2) . . . . ?
F54A C54A C55 F55 5(2) . . . . ?
C53A C54A C55 F55 -177.7(14) . . . . ?
F54A C54A C55 C56 178.1(12) . . . . ?
C53A C54A C55 C56 -5(2) . . . . ?
F54B C54B C55 F55 -7(3) . . . . ?
C53B C54B C55 F55 173.3(18) . . . . ?
F54B C54B C55 C56 -169(2) . . . . ?
C53B C54B C55 C56 12(3) . . . . ?
F55 C55 C56 F56 4.5(10) . . . . ?
C54A C55 C56 F56 -168.5(11) . . . . ?
C54B C55 C56 F56 165.6(15) . . . . ?
F55 C55 C56 C51 -179.0(7) . . . . ?
C54A C55 C56 C51 7.9(15) . . . . ?
C54B C55 C56 C51 -18.0(18) . . . . ?
C52A C51 C56 F56 168.5(10) . . . . ?
C52B C51 C56 F56 -167.0(13) . . . . ?
B51 C51 C56 F56 4.4(11) . . . . ?
C52A C51 C56 C55 -7.7(14) . . . . ?
C52B C51 C56 C55 16.8(16) . . . . ?
B51 C51 C56 C55 -171.8(7) . . . . ?
C71 B51 C61 C62 130.4(5) . . . . ?
N51 B51 C61 C62 8.7(7) . . . . ?
C51 B51 C61 C62 -103.8(5) . . . . ?
C71 B51 C61 C66 -55.3(7) . . . . ?
N51 B51 C61 C66 -177.0(4) . . . . ?
C51 B51 C61 C66 70.5(6) . . . . ?
C66 C61 C62 F62 -176.5(7) . . . . ?
B51 C61 C62 F62 -2.5(7) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
B51 C61 C62 C63 174.0(5) . . . . ?
F62 C62 C63 F63 -3.4(6) . . . . ?
C61 C62 C63 F63 179.8(6) . . . . ?
F62 C62 C63 C64 176.8(6) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
F63 C63 C64 F64 -1.2(6) . . . . ?
C62 C63 C64 F64 178.6(6) . . . . ?
F63 C63 C64 C65 -179.8(6) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
F64 C64 C65 F65 3.7(6) . . . . ?
C63 C64 C65 F65 -177.6(6) . . . . ?
F64 C64 C65 C66 -178.7(6) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
F65 C65 C66 F66 2.8(6) . . . . ?
C64 C65 C66 F66 -174.9(6) . . . . ?
F65 C65 C66 C61 177.7(6) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 F66 174.9(6) . . . . ?
B51 C61 C66 F66 0.4(6) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
B51 C61 C66 C65 -174.6(5) . . . . ?
N51 B51 C71 C72 114.3(8) . . . . ?
C51 B51 C71 C72 -127.6(7) . . . . ?
C61 B51 C71 C72 -6.9(10) . . . . ?
N51 B51 C71 C76 -62.3(8) . . . . ?
C51 B51 C71 C76 55.8(8) . . . . ?
C61 B51 C71 C76 176.5(6) . . . . ?
C76 C71 C72 C73 0.4(10) . . . . ?
B51 C71 C72 C73 -176.4(7) . . . . ?
C76 C71 C72 F72 177.1(5) . . . . ?
B51 C71 C72 F72 0.3(10) . . . . ?
F72 C72 C73 C74 -178.5(7) . . . . ?
C71 C72 C73 C74 -1.6(12) . . . . ?
F72 C72 C73 F73 0.9(10) . . . . ?
C71 C72 C73 F73 177.7(6) . . . . ?
C72 C73 C74 F74 179.1(7) . . . . ?
F73 C73 C74 F74 -0.3(12) . . . . ?
C72 C73 C74 C75 1.2(13) . . . . ?
F73 C73 C74 C75 -178.2(7) . . . . ?
C73 C74 C75 F75 179.2(8) . . . . ?
F74 C74 C75 F75 1.1(13) . . . . ?
C73 C74 C75 C76 0.2(13) . . . . ?
F74 C74 C75 C76 -177.8(7) . . . . ?
F75 C75 C76 F76 -0.2(12) . . . . ?
C74 C75 C76 F76 178.8(7) . . . . ?
F75 C75 C76 C71 179.5(7) . . . . ?
C74 C75 C76 C71 -1.5(12) . . . . ?
C72 C71 C76 F76 -179.1(5) . . . . ?
B51 C71 C76 F76 -1.9(9) . . . . ?
C72 C71 C76 C75 1.2(10) . . . . ?
B51 C71 C76 C75 178.3(7) . . . . ?
N51 B52 C81 C82 106.2(8) . . . . ?
C101 B52 C81 C82 -16.7(9) . . . . ?
C91 B52 C81 C82 -132.5(7) . . . . ?
N51 B52 C81 C86 -71.8(7) . . . . ?
C101 B52 C81 C86 165.3(6) . . . . ?
C91 B52 C81 C86 49.5(8) . . . . ?
C86 C81 C82 F82 176.3(5) . . . . ?
B52 C81 C82 F82 -1.9(10) . . . . ?
C86 C81 C82 C83 -2.5(9) . . . . ?
B52 C81 C82 C83 179.4(6) . . . . ?
F82 C82 C83 C84 -176.9(6) . . . . ?
C81 C82 C83 C84 1.9(11) . . . . ?
F82 C82 C83 F83 -0.1(9) . . . . ?
C81 C82 C83 F83 178.7(6) . . . . ?
F83 C83 C84 F84 2.3(11) . . . . ?
C82 C83 C84 F84 179.0(6) . . . . ?
F83 C83 C84 C85 -177.8(6) . . . . ?
C82 C83 C84 C85 -1.1(11) . . . . ?
F84 C84 C85 F85 -2.3(11) . . . . ?
C83 C84 C85 F85 177.8(6) . . . . ?
F84 C84 C85 C86 -178.9(6) . . . . ?
C83 C84 C85 C86 1.2(11) . . . . ?
F85 C85 C86 F86 2.6(10) . . . . ?
C84 C85 C86 F86 179.2(6) . . . . ?
F85 C85 C86 C81 -178.7(6) . . . . ?
C84 C85 C86 C81 -2.1(11) . . . . ?
C82 C81 C86 C85 2.6(10) . . . . ?
B52 C81 C86 C85 -179.1(6) . . . . ?
C82 C81 C86 F86 -178.7(5) . . . . ?
B52 C81 C86 F86 -0.4(9) . . . . ?
N51 B52 C91 C92 141.6(8) . . . . ?
C81 B52 C91 C92 19.3(11) . . . . ?
C101 B52 C91 C92 -101.1(9) . . . . ?
N51 B52 C91 C96 -46.8(9) . . . . ?
C81 B52 C91 C96 -169.1(6) . . . . ?
C101 B52 C91 C96 70.5(8) . . . . ?
C96 C91 C92 F92 -176.6(7) . . . . ?
B52 C91 C92 F92 -4.8(13) . . . . ?
C96 C91 C92 C93 7.5(13) . . . . ?
B52 C91 C92 C93 179.3(8) . . . . ?
C91 C92 C93 C94 -3.6(14) . . . . ?
F92 C92 C93 C94 -179.9(8) . . . . ?
C91 C92 C93 F93 177.7(8) . . . . ?
F92 C92 C93 F93 1.4(12) . . . . ?
F93 C93 C94 F94 -1.7(14) . . . . ?
C92 C93 C94 F94 179.6(8) . . . . ?
F93 C93 C94 C95 178.5(8) . . . . ?
C92 C93 C94 C95 -0.2(14) . . . . ?
C93 C94 C95 F95 -177.9(8) . . . . ?
F94 C94 C95 F95 2.3(13) . . . . ?
C93 C94 C95 C96 -0.5(14) . . . . ?
F94 C94 C95 C96 179.7(7) . . . . ?
C92 C91 C96 F96 175.8(7) . . . . ?
B52 C91 C96 F96 3.2(11) . . . . ?
C92 C91 C96 C95 -8.1(12) . . . . ?
B52 C91 C96 C95 179.3(7) . . . . ?
F95 C95 C96 F96 -1.3(11) . . . . ?
C94 C95 C96 F96 -178.8(8) . . . . ?
F95 C95 C96 C91 -177.6(7) . . . . ?
C94 C95 C96 C91 4.9(13) . . . . ?
N51 B52 C101 C102 -176.2(6) . . . . ?
C81 B52 C101 C102 -53.5(8) . . . . ?
C91 B52 C101 C102 68.1(8) . . . . ?
N51 B52 C101 C106 11.5(10) . . . . ?
C81 B52 C101 C106 134.2(7) . . . . ?
C91 B52 C101 C106 -104.1(8) . . . . ?
C106 C101 C102 F102 175.5(6) . . . . ?
B52 C101 C102 F102 2.0(10) . . . . ?
C106 C101 C102 C103 -2.3(12) . . . . ?
B52 C101 C102 C103 -175.8(7) . . . . ?
F102 C102 C103 F103 2.2(12) . . . . ?
C101 C102 C103 F103 -179.8(8) . . . . ?
F102 C102 C103 C104 -179.3(8) . . . . ?
C101 C102 C103 C104 -1.3(14) . . . . ?
F103 C103 C104 F104 -0.7(16) . . . . ?
C102 C103 C104 F104 -179.4(8) . . . . ?
F103 C103 C104 C105 -178.9(8) . . . . ?
C102 C103 C104 C105 2.5(16) . . . . ?
C103 C104 C105 F105 176.3(9) . . . . ?
F104 C104 C105 F105 -2.0(14) . . . . ?
C103 C104 C105 C106 0.0(15) . . . . ?
F104 C104 C105 C106 -178.3(7) . . . . ?
C102 C101 C106 F106 -177.7(6) . . . . ?
B52 C101 C106 F106 -5.1(12) . . . . ?
C102 C101 C106 C105 5.0(11) . . . . ?
B52 C101 C106 C105 177.6(7) . . . . ?
F105 C105 C106 F106 1.9(11) . . . . ?
C104 C105 C106 F106 178.4(7) . . . . ?
F105 C105 C106 C101 179.3(7) . . . . ?
C104 C105 C106 C101 -4.1(12) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR XB174                                                #
#----------------------------------------------------------------------------#
