# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_P21n_a
_database_code_depnum_ccdc_archive 'CCDC 2088451'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_vrf_PLAT213_P21n_a              
;
PROBLEM: Atom O1_5            has ADP max/min Ratio .....        4.6 prolat
RESPONSE: This is due to substantial disorder of the spectating counter ion.
;
_vrf_PLAT097_P21n_a              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.93 eA-3  
RESPONSE: This is due to substantial disorder of the spectating counter ion.
;
_audit_creation_method           
;
FinalCif V59 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H30 Al F36 O4 P3'
_chemical_formula_moiety         '	C16 Al F36 O4, C36 H30 P3'
_chemical_formula_weight         1522.65
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6096(5)
_cell_length_b                   14.4751(4)
_cell_length_c                   26.9444(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.457(2)
_cell_angle_gamma                90
_cell_volume                     5944.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.4165
_cell_measurement_theta_max      26.1405
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_measurement_specimen_adhesive ?
_diffrn_reflns_number            81968
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         26.446
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12243
_reflns_number_gt                9244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX2_2014.11-0'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ShelXle (Hub̈schle 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1569P)²+9.6803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12243
_refine_ls_number_parameters     1429
_refine_ls_number_restraints     12582
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2477
_refine_ls_wR_factor_gt          0.2246
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.933
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
P P 0.1023 0.0942 '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'

_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_
_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
C1_15 C 0.9389(12) 0.355(2) 0.5245(11) 0.033(4) Uani 0.45(4) 1 d D U P A 2
C2_15 C 0.9565(13) 0.4160(19) 0.5647(11) 0.049(4) Uani 0.45(4) 1 d D U P A 2
H2_15 H 0.909912 0.439363 0.578679 0.059 Uiso 0.45(4) 1 calc R U P A 2
C3_15 C 1.0421(13) 0.4435(15) 0.5848(11) 0.060(4) Uani 0.45(4) 1 d D U P A 2
H3_15 H 1.054031 0.485713 0.612400 0.073 Uiso 0.45(4) 1 calc R U P A 2
C4_15 C 1.1096(12) 0.4096(15) 0.5648(12) 0.058(4) Uani 0.45(4) 1 d D U P A 2
H4_15 H 1.168103 0.428363 0.578737 0.069 Uiso 0.45(4) 1 calc R U P A 2
C5_15 C 1.0931(12) 0.3488(18) 0.5247(10) 0.060(4) Uani 0.45(4) 1 d D U P A 2
H5_15 H 1.140192 0.324567 0.511496 0.072 Uiso 0.45(4) 1 calc R U P A 2
C6_15 C 1.0077(13) 0.3230(18) 0.5038(10) 0.046(4) Uani 0.45(4) 1 d D U P A 2
H6_15 H 0.995798 0.283317 0.475013 0.055 Uiso 0.45(4) 1 calc R U P A 2
C1_14 C 0.6628(2) 0.0745(2) 0.56720(12) 0.0306(7) Uani 1 1 d D U . . .
C2_14 C 0.6266(2) 0.0083(3) 0.53185(14) 0.0404(8) Uani 1 1 d D U . . .
H2_14 H 0.604631 0.025562 0.497451 0.049 Uiso 1 1 calc R U . . .
C3_14 C 0.6223(3) -0.0833(3) 0.54634(16) 0.0509(10) Uani 1 1 d D U . . .
H3_14 H 0.597779 -0.128515 0.521771 0.061 Uiso 1 1 calc R U . . .
C4_14 C 0.6534(3) -0.1090(3) 0.59624(16) 0.0497(10) Uani 1 1 d D U . . .
H4_14 H 0.650675 -0.171837 0.605969 0.060 Uiso 1 1 calc R U . . .
C5_14 C 0.6884(3) -0.0434(3) 0.63210(15) 0.0488(10) Uani 1 1 d D U . . .
H5_14 H 0.709761 -0.061024 0.666502 0.059 Uiso 1 1 calc R U . . .
C6_14 C 0.6924(2) 0.0480(3) 0.61788(13) 0.0389(8) Uani 1 1 d D U . . .
H6_14 H 0.715410 0.093156 0.642774 0.047 Uiso 1 1 calc R U . . .
C1_13 C 0.6166(2) 0.2156(2) 0.48768(12) 0.0298(7) Uani 1 1 d D U . . .
C2_13 C 0.6349(2) 0.1689(3) 0.44610(13) 0.0354(7) Uani 1 1 d D U . . .
H2_13 H 0.678353 0.121880 0.451185 0.042 Uiso 1 1 calc R U . . .
C3_13 C 0.5898(2) 0.1905(3) 0.39709(14) 0.0432(9) Uani 1 1 d D U . . .
H3_13 H 0.602647 0.158510 0.368776 0.052 Uiso 1 1 calc R U . . .
C4_13 C 0.5264(3) 0.2587(3) 0.38976(15) 0.0448(9) Uani 1 1 d D U . . .
H4_13 H 0.494996 0.272990 0.356350 0.054 Uiso 1 1 calc R U . . .
C5_13 C 0.5084(3) 0.3061(3) 0.43068(16) 0.0467(9) Uani 1 1 d D U . . .
H5_13 H 0.465201 0.353425 0.425342 0.056 Uiso 1 1 calc R U . . .
C6_13 C 0.5531(2) 0.2850(3) 0.47961(14) 0.0375(8) Uani 1 1 d D U . . .
H6_13 H 0.540507 0.317930 0.507698 0.045 Uiso 1 1 calc R U . . .
C1_12 C 0.8524(2) 0.0967(2) 0.53101(12) 0.0306(7) Uani 1 1 d D U . . .
C2_12 C 0.8560(2) 0.0813(2) 0.48069(13) 0.0355(7) Uani 1 1 d D U . . .
H2_12 H 0.841566 0.129612 0.456482 0.043 Uiso 1 1 calc R U . . .
C3_12 C 0.8806(3) -0.0041(3) 0.46568(16) 0.0435(8) Uani 1 1 d D U . . .
H3_12 H 0.883451 -0.014106 0.431234 0.052 Uiso 1 1 calc R U . . .
C4_12 C 0.9009(3) -0.0748(3) 0.50049(17) 0.0488(9) Uani 1 1 d D U . . .
H4_12 H 0.917189 -0.133721 0.490031 0.059 Uiso 1 1 calc R U . . .
C5_12 C 0.8975(3) -0.0597(3) 0.55029(17) 0.0497(10) Uani 1 1 d D U . . .
H5_12 H 0.911923 -0.108533 0.574210 0.060 Uiso 1 1 calc R U . . .
C6_12 C 0.8734(2) 0.0256(3) 0.56631(14) 0.0395(8) Uani 1 1 d D U . . .
H6_12 H 0.871171 0.035415 0.600883 0.047 Uiso 1 1 calc R U . . .
C1_11 C 0.8716(2) 0.2286(3) 0.61382(13) 0.0366(8) Uani 1 1 d D U . . .
C2_11 C 0.8321(3) 0.2639(2) 0.65096(13) 0.0386(8) Uani 1 1 d D U . . .
H2_11 H 0.770458 0.273627 0.643800 0.046 Uiso 1 1 calc R U . . .
C3_11 C 0.8820(3) 0.2852(3) 0.69856(15) 0.0529(10) Uani 1 1 d D U . . .
H3_11 H 0.854808 0.309136 0.724153 0.063 Uiso 1 1 calc R U . . .
C4_11 C 0.9715(3) 0.2715(4) 0.70863(18) 0.0653(13) Uani 1 1 d D U . . .
H4_11 H 1.005861 0.286320 0.741255 0.078 Uiso 1 1 calc R U . . .
C5_11 C 1.0114(3) 0.2368(4) 0.67208(19) 0.0667(13) Uani 1 1 d D U . . .
H5_11 H 1.073140 0.227683 0.679507 0.080 Uiso 1 1 calc R U . . .
C6_11 C 0.9624(2) 0.2150(3) 0.62444(17) 0.0513(10) Uani 1 1 d D U . . .
H6_11 H 0.990125 0.190848 0.599121 0.062 Uiso 1 1 calc R U . . .
C1_10 C 0.9375(11) 0.3439(18) 0.5147(9) 0.036(3) Uani 0.55(4) 1 d D U P A 1
C2_10 C 0.9998(11) 0.3054(13) 0.4910(8) 0.043(3) Uani 0.55(4) 1 d D U P A 1
H2_10 H 0.983224 0.260610 0.464906 0.052 Uiso 0.55(4) 1 calc R U P A 1
C3_10 C 1.0864(10) 0.3333(12) 0.5059(8) 0.055(3) Uani 0.55(4) 1 d D U P A 1
H3_10 H 1.129427 0.306798 0.490149 0.066 Uiso 0.55(4) 1 calc R U P A 1
C4_10 C 1.1110(8) 0.3990(12) 0.5434(9) 0.052(4) Uani 0.55(4) 1 d D U P A 1
H4_10 H 1.170657 0.417514 0.553177 0.063 Uiso 0.55(4) 1 calc R U P A 1
C5_10 C 1.0497(11) 0.4375(12) 0.5665(8) 0.053(3) Uani 0.55(4) 1 d D U P A 1
H5_10 H 1.066679 0.482467 0.592434 0.064 Uiso 0.55(4) 1 calc R U P A 1
C6_10 C 0.9625(11) 0.4105(16) 0.5518(8) 0.049(3) Uani 0.55(4) 1 d D U P A 1
H6_10 H 0.919704 0.437959 0.567344 0.059 Uiso 0.55(4) 1 calc R U P A 1
C1_9 C 0.7542(2) 0.4000(2) 0.50279(12) 0.0311(7) Uani 1 1 d D U . . .
C2_9 C 0.7088(2) 0.4411(2) 0.45786(14) 0.0377(8) Uani 1 1 d D U . . .
H2_9 H 0.714776 0.417358 0.425909 0.045 Uiso 1 1 calc R U . . .
C3_9 C 0.6551(3) 0.5162(3) 0.45991(16) 0.0522(10) Uani 1 1 d D U . . .
H3_9 H 0.624873 0.544670 0.429360 0.063 Uiso 1 1 calc R U . . .
C4_9 C 0.6454(3) 0.5500(3) 0.50611(17) 0.0592(12) Uani 1 1 d D U . . .
H4_9 H 0.609477 0.602537 0.507331 0.071 Uiso 1 1 calc R U . . .
C5_9 C 0.6877(3) 0.5078(3) 0.55080(16) 0.0513(10) Uani 1 1 d D U . . .
H5_9 H 0.679176 0.530218 0.582535 0.062 Uiso 1 1 calc R U . . .
C6_9 C 0.7422(2) 0.4331(3) 0.54924(13) 0.0370(8) Uani 1 1 d D U . . .
H6_9 H 0.771510 0.404418 0.579926 0.044 Uiso 1 1 calc R U . . .
O1_8 O 0.4742(14) 0.8288(14) 0.2373(10) 0.041(5) Uani 0.217(4) 1 d D U P B 2
C1_8 C 0.4180(10) 0.8690(10) 0.2006(5) 0.066(4) Uani 0.217(4) 1 d D U P B 2
C2_8 C 0.3625(10) 0.9384(11) 0.2229(6) 0.083(4) Uani 0.217(4) 1 d D U P B 2
F1_8 F 0.3170(9) 0.8938(11) 0.2517(5) 0.082(4) Uani 0.217(4) 1 d D U P B 2
F2_8 F 0.3023(13) 0.9784(13) 0.1865(6) 0.095(4) Uani 0.217(4) 1 d D U P B 2
F3_8 F 0.4247(13) 0.9960(12) 0.2515(7) 0.107(4) Uani 0.217(4) 1 d D U P B 2
C3_8 C 0.4431(11) 0.9181(12) 0.1552(6) 0.105(5) Uani 0.217(4) 1 d D U P B 2
F4_8 F 0.5113(12) 0.8728(13) 0.1439(6) 0.094(5) Uani 0.217(4) 1 d D U P B 2
F5_8 F 0.4602(14) 1.0071(11) 0.1713(7) 0.104(4) Uani 0.217(4) 1 d D U P B 2
F6_8 F 0.3757(10) 0.9003(10) 0.1136(4) 0.079(4) Uani 0.217(4) 1 d D U P B 2
C4_8 C 0.3600(12) 0.7866(12) 0.1758(7) 0.101(5) Uani 0.217(4) 1 d D U P B 2
F7_8 F 0.3936(13) 0.7606(14) 0.1371(6) 0.085(3) Uani 0.217(4) 1 d D U P B 2
F8_8 F 0.2784(10) 0.811(2) 0.1744(8) 0.166(10) Uani 0.217(4) 1 d D U P B 2
F9_8 F 0.375(2) 0.7142(17) 0.2085(11) 0.207(11) Uani 0.217(4) 1 d D U P B 2
O1_7 O 0.6008(6) 0.7073(7) 0.2214(4) 0.053(2) Uani 0.490(6) 1 d D U P B 2
C1_7 C 0.6727(7) 0.7235(8) 0.2010(4) 0.071(3) Uani 0.490(6) 1 d D U P B 2
C2_7 C 0.7552(6) 0.7131(9) 0.2413(4) 0.085(3) Uani 0.490(6) 1 d D U P B 2
F1_7 F 0.7753(6) 0.7951(9) 0.2661(4) 0.120(4) Uani 0.490(6) 1 d D U P B 2
F2_7 F 0.8241(4) 0.6857(6) 0.2238(3) 0.061(2) Uani 0.490(6) 1 d D U P B 2
F3_7 F 0.7453(6) 0.6537(8) 0.2763(4) 0.095(2) Uani 0.490(6) 1 d D U P B 2
C3_7 C 0.6667(9) 0.6483(9) 0.1600(5) 0.077(3) Uani 0.490(6) 1 d D U P B 2
F4_7 F 0.5881(7) 0.6578(12) 0.1303(5) 0.107(4) Uani 0.490(6) 1 d D U P B 2
F5_7 F 0.6717(8) 0.5655(7) 0.1802(5) 0.112(4) Uani 0.490(6) 1 d D U P B 2
F6_7 F 0.7240(11) 0.6576(14) 0.1309(7) 0.080(4) Uani 0.490(6) 1 d D U P B 2
C4_7 C 0.6787(9) 0.8132(9) 0.1734(5) 0.122(4) Uani 0.490(6) 1 d D U P B 2
F7_7 F 0.6203(7) 0.8220(11) 0.1279(4) 0.160(5) Uani 0.490(6) 1 d D U P B 2
F8_7 F 0.7611(7) 0.8187(7) 0.1620(3) 0.097(3) Uani 0.490(6) 1 d D U P B 2
F9_7 F 0.6573(8) 0.8836(8) 0.1970(5) 0.159(5) Uani 0.490(6) 1 d D U P B 2
O1_6 O 0.6065(11) 0.8003(11) 0.3129(4) 0.035(3) Uani 0.335(5) 1 d D U P B 2
C1_6 C 0.6177(7) 0.8256(8) 0.3626(5) 0.041(3) Uani 0.335(5) 1 d D U P B 2
C2_6 C 0.5409(7) 0.8001(8) 0.3875(4) 0.055(3) Uani 0.335(5) 1 d D U P B 2
F1_6 F 0.4656(10) 0.8079(14) 0.3533(7) 0.062(3) Uani 0.335(5) 1 d D U P B 2
F2_6 F 0.5342(6) 0.8548(9) 0.4261(3) 0.074(3) Uani 0.335(5) 1 d D U P B 2
F3_6 F 0.5465(6) 0.7085(6) 0.4006(3) 0.067(2) Uani 0.335(5) 1 d D U P B 2
C3_6 C 0.7018(7) 0.7824(9) 0.3940(4) 0.065(3) Uani 0.335(5) 1 d D U P B 2
F4_6 F 0.7737(5) 0.8192(9) 0.3851(4) 0.082(3) Uani 0.335(5) 1 d D U P B 2
F5_6 F 0.6969(8) 0.6895(8) 0.3821(4) 0.077(3) Uani 0.335(5) 1 d D U P B 2
F6_6 F 0.6987(8) 0.7790(11) 0.4438(3) 0.094(3) Uani 0.335(5) 1 d D U P B 2
C4_6 C 0.6281(9) 0.9315(8) 0.3645(5) 0.090(4) Uani 0.335(5) 1 d D U P B 2
F7_6 F 0.6866(9) 0.9559(8) 0.3374(6) 0.095(3) Uani 0.335(5) 1 d D U P B 2
F8_6 F 0.6729(9) 0.9552(10) 0.4130(5) 0.124(5) Uani 0.335(5) 1 d D U P B 2
F9_6 F 0.5499(9) 0.9714(8) 0.3514(6) 0.104(3) Uani 0.335(5) 1 d D U P B 2
O1_5 O 0.5186(6) 0.6343(7) 0.2766(7) 0.085(4) Uani 0.316(4) 1 d D U P B 2
C1_5 C 0.4536(7) 0.5708(8) 0.2758(4) 0.055(3) Uani 0.316(4) 1 d D U P B 2
C2_5 C 0.3612(7) 0.6057(9) 0.2765(5) 0.077(3) Uani 0.316(4) 1 d D U P B 2
F1_5 F 0.3712(8) 0.6664(8) 0.3126(4) 0.080(3) Uani 0.316(4) 1 d D U P B 2
F2_5 F 0.3045(8) 0.5430(9) 0.2847(7) 0.118(5) Uani 0.316(4) 1 d D U P B 2
F3_5 F 0.3240(6) 0.6513(8) 0.2344(4) 0.092(3) Uani 0.316(4) 1 d D U P B 2
C3_5 C 0.4519(9) 0.5251(9) 0.2239(5) 0.081(3) Uani 0.316(4) 1 d D U P B 2
F4_5 F 0.5268(9) 0.4798(7) 0.2268(6) 0.109(4) Uani 0.316(4) 1 d D U P B 2
F5_5 F 0.4519(8) 0.5895(7) 0.1893(3) 0.082(3) Uani 0.316(4) 1 d D U P B 2
F6_5 F 0.3842(9) 0.4722(9) 0.2089(5) 0.101(4) Uani 0.316(4) 1 d D U P B 2
C4_5 C 0.4785(8) 0.5006(8) 0.3184(4) 0.074(3) Uani 0.316(4) 1 d D U P B 2
F7_5 F 0.5655(7) 0.4850(9) 0.3275(6) 0.082(3) Uani 0.316(4) 1 d D U P B 2
F8_5 F 0.4335(10) 0.4226(8) 0.3064(5) 0.125(6) Uani 0.316(4) 1 d D U P B 2
F9_5 F 0.4627(9) 0.5284(9) 0.3626(4) 0.094(4) Uani 0.316(4) 1 d D U P B 2
O1_4 O 0.5970(6) 0.7765(6) 0.3213(2) 0.051(2) Uani 0.665(5) 1 d D U P B 1
C1_4 C 0.6149(4) 0.8379(5) 0.3600(3) 0.0385(16) Uani 0.665(5) 1 d D U P B 1
C2_4 C 0.6784(6) 0.9123(6) 0.3488(3) 0.073(2) Uani 0.665(5) 1 d D U P B 1
F1_4 F 0.7593(3) 0.8761(5) 0.3552(3) 0.095(2) Uani 0.665(5) 1 d D U P B 1
F2_4 F 0.6810(4) 0.9871(3) 0.3780(2) 0.0777(15) Uani 0.665(5) 1 d D U P B 1
F3_4 F 0.6517(4) 0.9424(4) 0.3009(2) 0.0907(17) Uani 0.665(5) 1 d D U P B 1
C3_4 C 0.5315(4) 0.8846(4) 0.3697(2) 0.0470(14) Uani 0.665(5) 1 d D U P B 1
F4_4 F 0.4646(5) 0.8280(7) 0.3620(4) 0.064(2) Uani 0.665(5) 1 d D U P B 1
F5_4 F 0.5058(3) 0.9530(3) 0.3355(2) 0.0679(13) Uani 0.665(5) 1 d D U P B 1
F6_4 F 0.5417(3) 0.9191(4) 0.41563(17) 0.0679(15) Uani 0.665(5) 1 d D U P B 1
C4_4 C 0.6583(5) 0.7861(5) 0.4081(3) 0.072(2) Uani 0.665(5) 1 d D U P B 1
F7_4 F 0.5983(5) 0.7400(4) 0.4269(3) 0.1011(19) Uani 0.665(5) 1 d D U P B 1
F8_4 F 0.7047(3) 0.8432(4) 0.44352(16) 0.0676(13) Uani 0.665(5) 1 d D U P B 1
F9_4 F 0.7170(4) 0.7241(5) 0.3991(2) 0.0834(17) Uani 0.665(5) 1 d D U P B 1
O1_3 O 0.6112(6) 0.7479(8) 0.2234(4) 0.064(3) Uani 0.510(6) 1 d D U P B 1
C1_3 C 0.6840(6) 0.7139(7) 0.2087(4) 0.057(2) Uani 0.510(6) 1 d D U P B 1
C2_3 C 0.6559(8) 0.6621(9) 0.1588(4) 0.072(3) Uani 0.510(6) 1 d D U P B 1
F1_3 F 0.6062(7) 0.7093(10) 0.1223(4) 0.104(4) Uani 0.510(6) 1 d D U P B 1
F2_3 F 0.7238(11) 0.6333(12) 0.1398(7) 0.074(3) Uani 0.510(6) 1 d D U P B 1
F3_3 F 0.6079(11) 0.5880(11) 0.1619(5) 0.160(6) Uani 0.510(6) 1 d D U P B 1
C3_3 C 0.7486(6) 0.6553(7) 0.2456(4) 0.071(2) Uani 0.510(6) 1 d D U P B 1
F4_3 F 0.7719(5) 0.6993(6) 0.2910(3) 0.073(2) Uani 0.510(6) 1 d D U P B 1
F5_3 F 0.7147(7) 0.5778(6) 0.2541(5) 0.190(6) Uani 0.510(6) 1 d D U P B 1
F6_3 F 0.8215(7) 0.6359(10) 0.2332(5) 0.125(4) Uani 0.510(6) 1 d D U P B 1
C4_3 C 0.7349(7) 0.8015(7) 0.2013(4) 0.082(3) Uani 0.510(6) 1 d D U P B 1
F7_3 F 0.7495(9) 0.8527(6) 0.2397(4) 0.126(4) Uani 0.510(6) 1 d D U P B 1
F8_3 F 0.8186(7) 0.7791(10) 0.1995(7) 0.189(6) Uani 0.510(6) 1 d D U P B 1
F9_3 F 0.7008(10) 0.8450(10) 0.1602(5) 0.159(4) Uani 0.510(6) 1 d D U P B 1
O1_2 O 0.4809(4) 0.6479(4) 0.2732(3) 0.0747(19) Uani 0.684(4) 1 d D U P B 1
C1_2 C 0.4763(4) 0.5582(4) 0.2872(2) 0.0519(16) Uani 0.684(4) 1 d D U P B 1
C2_2 C 0.5648(5) 0.5091(5) 0.3025(3) 0.0593(16) Uani 0.684(4) 1 d D U P B 1
F1_2 F 0.5944(4) 0.4790(5) 0.2635(2) 0.1006(18) Uani 0.684(4) 1 d D U P B 1
F2_2 F 0.5623(3) 0.4375(4) 0.3339(2) 0.0750(14) Uani 0.684(4) 1 d D U P B 1
F3_2 F 0.6253(3) 0.5660(3) 0.32850(16) 0.0708(12) Uani 0.684(4) 1 d D U P B 1
C3_2 C 0.4310(4) 0.5646(5) 0.3321(3) 0.0635(17) Uani 0.684(4) 1 d D U P B 1
F4_2 F 0.3617(4) 0.6181(5) 0.3266(2) 0.0916(17) Uani 0.684(4) 1 d D U P B 1
F5_2 F 0.4885(3) 0.5972(4) 0.37259(17) 0.0818(15) Uani 0.684(4) 1 d D U P B 1
F6_2 F 0.4013(3) 0.4848(4) 0.3438(2) 0.0851(15) Uani 0.684(4) 1 d D U P B 1
C4_2 C 0.4155(5) 0.5038(5) 0.2442(2) 0.0672(18) Uani 0.684(4) 1 d D U P B 1
F7_2 F 0.3320(3) 0.5283(4) 0.2392(2) 0.0899(17) Uani 0.684(4) 1 d D U P B 1
F8_2 F 0.4198(4) 0.4127(3) 0.2547(2) 0.0917(17) Uani 0.684(4) 1 d D U P B 1
F9_2 F 0.4357(5) 0.5177(6) 0.2005(2) 0.117(2) Uani 0.684(4) 1 d D U P B 1
O1_1 O 0.4547(4) 0.8146(5) 0.2382(3) 0.0473(19) Uani 0.783(4) 1 d D U P B 1
C1_1 C 0.3881(4) 0.8490(4) 0.20453(19) 0.0480(13) Uani 0.783(4) 1 d D U P B 1
C2_1 C 0.3877(5) 0.9539(4) 0.2024(2) 0.0716(17) Uani 0.783(4) 1 d D U P B 1
F1_1 F 0.3647(3) 0.9885(3) 0.24520(17) 0.0774(12) Uani 0.783(4) 1 d D U P B 1
F2_1 F 0.3303(5) 0.9874(4) 0.1628(2) 0.107(2) Uani 0.783(4) 1 d D U P B 1
F3_1 F 0.4679(4) 0.9852(4) 0.2034(2) 0.1050(17) Uani 0.783(4) 1 d D U P B 1
C3_1 C 0.3892(4) 0.8132(5) 0.1503(2) 0.0641(16) Uani 0.783(4) 1 d D U P B 1
F4_1 F 0.4155(3) 0.7251(3) 0.15276(18) 0.0795(13) Uani 0.783(4) 1 d D U P B 1
F5_1 F 0.4465(4) 0.8542(4) 0.13061(18) 0.0978(16) Uani 0.783(4) 1 d D U P B 1
F6_1 F 0.3116(3) 0.8150(3) 0.11933(15) 0.0883(15) Uani 0.783(4) 1 d D U P B 1
C4_1 C 0.3040(4) 0.8126(4) 0.2200(2) 0.0616(15) Uani 0.783(4) 1 d D U P B 1
F7_1 F 0.2928(3) 0.7221(3) 0.21059(18) 0.0786(12) Uani 0.783(4) 1 d D U P B 1
F8_1 F 0.2326(3) 0.8552(3) 0.1957(2) 0.0920(15) Uani 0.783(4) 1 d D U P B 1
F9_1 F 0.3102(3) 0.8240(4) 0.26933(17) 0.0870(14) Uani 0.783(4) 1 d D U P B 1
P001 P 0.81067(5) 0.20411(6) 0.55020(3) 0.0275(2) Uani 1 1 d . . . . .
Al1 Al 0.54033(6) 0.74301(6) 0.26308(3) 0.0268(2) Uani 1 1 d D . . . .
P002 P 0.66973(5) 0.19769(6) 0.55426(3) 0.0285(2) Uani 1 1 d . . . . .
P003 P 0.82699(6) 0.30744(6) 0.49199(3) 0.0330(2) Uani 1 1 d . . . . .


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
C1_15 C2_15 1.379(12) . ?
C1_15 C6_15 1.392(11) . ?
C1_15 P003 1.91(2) . ?
C2_15 C3_15 1.386(12) . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.374(11) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.373(12) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.383(12) . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C1_14 C2_14 1.383(5) . ?
C1_14 C6_14 1.398(5) . ?
C1_14 P002 1.824(3) . ?
C2_14 C3_14 1.388(5) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.378(5) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.381(6) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.382(5) . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_13 C2_13 1.390(5) . ?
C1_13 C6_13 1.395(5) . ?
C1_13 P002 1.825(3) . ?
C2_13 C3_13 1.391(5) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.382(5) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.378(6) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.386(5) . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_12 C2_12 1.387(5) . ?
C1_12 C6_12 1.392(5) . ?
C1_12 P001 1.803(3) . ?
C2_12 C3_12 1.379(5) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.379(5) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.372(6) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.388(5) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_11 C2_11 1.382(5) . ?
C1_11 C6_11 1.398(5) . ?
C1_11 P001 1.807(3) . ?
C2_11 C3_11 1.385(5) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.379(6) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.369(7) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.382(6) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_10 C6_10 1.382(10) . ?
C1_10 C2_10 1.391(11) . ?
C1_10 P003 1.781(17) . ?
C2_10 C3_10 1.384(10) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.380(11) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.367(10) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.390(10) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_9 C6_9 1.390(5) . ?
C1_9 C2_9 1.397(5) . ?
C1_9 P003 1.820(3) . ?
C2_9 C3_9 1.381(5) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.376(6) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.384(6) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.383(5) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
O1_8 C1_8 1.307(13) . ?
O1_8 Al1 1.668(12) . ?
C1_8 C2_8 1.531(13) . ?
C1_8 C3_8 1.538(13) . ?
C1_8 C4_8 1.558(13) . ?
C2_8 F1_8 1.328(13) . ?
C2_8 F2_8 1.334(13) . ?
C2_8 F3_8 1.382(13) . ?
C3_8 F4_8 1.341(13) . ?
C3_8 F5_8 1.367(13) . ?
C3_8 F6_8 1.386(13) . ?
C4_8 F8_8 1.315(13) . ?
C4_8 F7_8 1.321(13) . ?
C4_8 F9_8 1.356(13) . ?
F9_8 F3_5 1.48(3) . ?
O1_7 C1_7 1.374(11) . ?
O1_7 Al1 1.695(7) . ?
C1_7 C2_7 1.502(11) . ?
C1_7 C4_7 1.509(12) . ?
C1_7 C3_7 1.538(11) . ?
C2_7 F3_7 1.308(11) . ?
C2_7 F2_7 1.327(10) . ?
C2_7 F1_7 1.364(11) . ?
C3_7 F5_7 1.312(12) . ?
C3_7 F6_7 1.317(11) . ?
C3_7 F4_7 1.320(11) . ?
C4_7 F9_7 1.282(12) . ?
C4_7 F7_7 1.366(12) . ?
C4_7 F8_7 1.389(12) . ?
O1_6 C1_6 1.363(12) . ?
O1_6 Al1 1.721(10) . ?
C1_6 C4_6 1.540(12) . ?
C1_6 C2_6 1.539(11) . ?
C1_6 C3_6 1.534(12) . ?
C2_6 F2_6 1.329(10) . ?
C2_6 F1_6 1.333(12) . ?
C2_6 F3_6 1.371(11) . ?
C3_6 F4_6 1.310(11) . ?
C3_6 F6_6 1.354(11) . ?
C3_6 F5_6 1.381(12) . ?
C4_6 F7_6 1.335(12) . ?
C4_6 F9_6 1.327(12) . ?
C4_6 F8_6 1.385(12) . ?
O1_5 C1_5 1.365(12) . ?
O1_5 Al1 1.667(9) . ?
C1_5 C4_5 1.519(11) . ?
C1_5 C2_5 1.532(12) . ?
C1_5 C3_5 1.542(12) . ?
C2_5 F1_5 1.295(12) . ?
C2_5 F2_5 1.320(11) . ?
C2_5 F3_5 1.333(12) . ?
C3_5 F5_5 1.319(12) . ?
C3_5 F6_5 1.297(12) . ?
C3_5 F4_5 1.328(12) . ?
C4_5 F8_5 1.333(11) . ?
C4_5 F9_5 1.329(12) . ?
C4_5 F7_5 1.345(12) . ?
O1_4 C1_4 1.352(7) . ?
O1_4 Al1 1.697(5) . ?
C1_4 C4_4 1.524(9) . ?
C1_4 C3_4 1.539(8) . ?
C1_4 C2_4 1.538(9) . ?
C2_4 F2_4 1.335(8) . ?
C2_4 F3_4 1.339(9) . ?
C2_4 F1_4 1.342(9) . ?
C3_4 F4_4 1.308(9) . ?
C3_4 F6_4 1.313(6) . ?
C3_4 F5_4 1.351(7) . ?
C4_4 F9_4 1.341(8) . ?
C4_4 F7_4 1.336(9) . ?
C4_4 F8_4 1.350(8) . ?
O1_3 C1_3 1.372(10) . ?
O1_3 Al1 1.699(7) . ?
C1_3 C3_3 1.514(11) . ?
C1_3 C2_3 1.521(10) . ?
C1_3 C4_3 1.531(11) . ?
C2_3 F1_3 1.306(11) . ?
C2_3 F3_3 1.322(11) . ?
C2_3 F2_3 1.338(11) . ?
C3_3 F5_3 1.282(11) . ?
C3_3 F6_3 1.284(10) . ?
C3_3 F4_3 1.356(10) . ?
C4_3 F7_3 1.253(10) . ?
C4_3 F9_3 1.286(11) . ?
C4_3 F8_3 1.357(11) . ?
O1_2 C1_2 1.358(7) . ?
O1_2 Al1 1.715(5) . ?
C1_2 C3_2 1.529(9) . ?
C1_2 C2_2 1.530(9) . ?
C1_2 C4_2 1.545(8) . ?
C2_2 F1_2 1.312(8) . ?
C2_2 F3_2 1.332(8) . ?
C2_2 F2_2 1.343(7) . ?
C3_2 F6_2 1.307(8) . ?
C3_2 F4_2 1.312(8) . ?
C3_2 F5_2 1.340(7) . ?
C4_2 F9_2 1.299(8) . ?
C4_2 F7_2 1.329(9) . ?
C4_2 F8_2 1.347(8) . ?
O1_1 C1_1 1.321(6) . ?
O1_1 Al1 1.709(5) . ?
C1_1 C2_1 1.520(8) . ?
C1_1 C3_1 1.553(7) . ?
C1_1 C4_1 1.553(8) . ?
C2_1 F2_1 1.328(7) . ?
C2_1 F3_1 1.326(8) . ?
C2_1 F1_1 1.373(7) . ?
C3_1 F5_1 1.280(8) . ?
C3_1 F6_1 1.315(7) . ?
C3_1 F4_1 1.337(7) . ?
C4_1 F8_1 1.317(7) . ?
C4_1 F9_1 1.322(7) . ?
C4_1 F7_1 1.339(7) . ?
P001 P003 2.2213(12) . ?
P001 P002 2.2282(11) . ?

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
C2_15 C1_15 C6_15 119.3(12) . . ?
C2_15 C1_15 P003 126.9(13) . . ?
C6_15 C1_15 P003 113.9(13) . . ?
C1_15 C2_15 C3_15 120.1(12) . . ?
C1_15 C2_15 H2_15 120.0 . . ?
C3_15 C2_15 H2_15 119.9 . . ?
C4_15 C3_15 C2_15 120.0(12) . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C3_15 C4_15 C5_15 120.6(11) . . ?
C3_15 C4_15 H4_15 119.7 . . ?
C5_15 C4_15 H4_15 119.7 . . ?
C4_15 C5_15 C6_15 119.6(11) . . ?
C4_15 C5_15 H5_15 120.2 . . ?
C6_15 C5_15 H5_15 120.2 . . ?
C5_15 C6_15 C1_15 120.3(12) . . ?
C5_15 C6_15 H6_15 119.8 . . ?
C1_15 C6_15 H6_15 119.8 . . ?
C2_14 C1_14 C6_14 118.8(3) . . ?
C2_14 C1_14 P002 125.3(3) . . ?
C6_14 C1_14 P002 115.8(3) . . ?
C1_14 C2_14 C3_14 120.4(3) . . ?
C1_14 C2_14 H2_14 119.8 . . ?
C3_14 C2_14 H2_14 119.8 . . ?
C4_14 C3_14 C2_14 120.2(4) . . ?
C4_14 C3_14 H3_14 119.9 . . ?
C2_14 C3_14 H3_14 119.9 . . ?
C3_14 C4_14 C5_14 120.0(4) . . ?
C3_14 C4_14 H4_14 120.0 . . ?
C5_14 C4_14 H4_14 120.0 . . ?
C4_14 C5_14 C6_14 119.9(4) . . ?
C4_14 C5_14 H5_14 120.0 . . ?
C6_14 C5_14 H5_14 120.0 . . ?
C5_14 C6_14 C1_14 120.6(3) . . ?
C5_14 C6_14 H6_14 119.7 . . ?
C1_14 C6_14 H6_14 119.7 . . ?
C2_13 C1_13 C6_13 119.2(3) . . ?
C2_13 C1_13 P002 126.5(3) . . ?
C6_13 C1_13 P002 114.4(3) . . ?
C1_13 C2_13 C3_13 120.4(3) . . ?
C1_13 C2_13 H2_13 119.8 . . ?
C3_13 C2_13 H2_13 119.8 . . ?
C4_13 C3_13 C2_13 119.7(4) . . ?
C4_13 C3_13 H3_13 120.1 . . ?
C2_13 C3_13 H3_13 120.1 . . ?
C5_13 C4_13 C3_13 120.3(3) . . ?
C5_13 C4_13 H4_13 119.9 . . ?
C3_13 C4_13 H4_13 119.9 . . ?
C4_13 C5_13 C6_13 120.3(3) . . ?
C4_13 C5_13 H5_13 119.9 . . ?
C6_13 C5_13 H5_13 119.9 . . ?
C5_13 C6_13 C1_13 120.1(3) . . ?
C5_13 C6_13 H6_13 119.9 . . ?
C1_13 C6_13 H6_13 119.9 . . ?
C2_12 C1_12 C6_12 119.7(3) . . ?
C2_12 C1_12 P001 120.9(2) . . ?
C6_12 C1_12 P001 119.2(3) . . ?
C3_12 C2_12 C1_12 120.2(3) . . ?
C3_12 C2_12 H2_12 119.9 . . ?
C1_12 C2_12 H2_12 119.9 . . ?
C4_12 C3_12 C2_12 120.2(4) . . ?
C4_12 C3_12 H3_12 119.9 . . ?
C2_12 C3_12 H3_12 119.9 . . ?
C5_12 C4_12 C3_12 119.7(4) . . ?
C5_12 C4_12 H4_12 120.1 . . ?
C3_12 C4_12 H4_12 120.1 . . ?
C4_12 C5_12 C6_12 121.1(4) . . ?
C4_12 C5_12 H5_12 119.5 . . ?
C6_12 C5_12 H5_12 119.5 . . ?
C5_12 C6_12 C1_12 119.0(4) . . ?
C5_12 C6_12 H6_12 120.5 . . ?
C1_12 C6_12 H6_12 120.5 . . ?
C2_11 C1_11 C6_11 119.7(3) . . ?
C2_11 C1_11 P001 122.3(3) . . ?
C6_11 C1_11 P001 118.0(3) . . ?
C1_11 C2_11 C3_11 120.2(4) . . ?
C1_11 C2_11 H2_11 119.9 . . ?
C3_11 C2_11 H2_11 119.9 . . ?
C4_11 C3_11 C2_11 119.6(4) . . ?
C4_11 C3_11 H3_11 120.2 . . ?
C2_11 C3_11 H3_11 120.2 . . ?
C5_11 C4_11 C3_11 120.7(4) . . ?
C5_11 C4_11 H4_11 119.7 . . ?
C3_11 C4_11 H4_11 119.7 . . ?
C4_11 C5_11 C6_11 120.4(4) . . ?
C4_11 C5_11 H5_11 119.8 . . ?
C6_11 C5_11 H5_11 119.8 . . ?
C5_11 C6_11 C1_11 119.5(4) . . ?
C5_11 C6_11 H6_11 120.3 . . ?
C1_11 C6_11 H6_11 120.3 . . ?
C6_10 C1_10 C2_10 119.6(10) . . ?
C6_10 C1_10 P003 123.8(12) . . ?
C2_10 C1_10 P003 116.4(11) . . ?
C3_10 C2_10 C1_10 119.0(10) . . ?
C3_10 C2_10 H2_10 120.5 . . ?
C1_10 C2_10 H2_10 120.5 . . ?
C4_10 C3_10 C2_10 120.9(10) . . ?
C4_10 C3_10 H3_10 119.5 . . ?
C2_10 C3_10 H3_10 119.5 . . ?
C5_10 C4_10 C3_10 120.1(9) . . ?
C5_10 C4_10 H4_10 119.9 . . ?
C3_10 C4_10 H4_10 119.9 . . ?
C4_10 C5_10 C6_10 119.6(10) . . ?
C4_10 C5_10 H5_10 120.2 . . ?
C6_10 C5_10 H5_10 120.2 . . ?
C1_10 C6_10 C5_10 120.7(10) . . ?
C1_10 C6_10 H6_10 119.7 . . ?
C5_10 C6_10 H6_10 119.7 . . ?
C6_9 C1_9 C2_9 119.4(3) . . ?
C6_9 C1_9 P003 127.4(3) . . ?
C2_9 C1_9 P003 113.1(3) . . ?
C3_9 C2_9 C1_9 120.0(3) . . ?
C3_9 C2_9 H2_9 120.0 . . ?
C1_9 C2_9 H2_9 120.0 . . ?
C4_9 C3_9 C2_9 120.1(4) . . ?
C4_9 C3_9 H3_9 119.9 . . ?
C2_9 C3_9 H3_9 119.9 . . ?
C3_9 C4_9 C5_9 120.4(4) . . ?
C3_9 C4_9 H4_9 119.8 . . ?
C5_9 C4_9 H4_9 119.8 . . ?
C6_9 C5_9 C4_9 120.0(4) . . ?
C6_9 C5_9 H5_9 120.0 . . ?
C4_9 C5_9 H5_9 120.0 . . ?
C5_9 C6_9 C1_9 120.1(3) . . ?
C5_9 C6_9 H6_9 120.0 . . ?
C1_9 C6_9 H6_9 120.0 . . ?
C1_8 O1_8 Al1 154(2) . . ?
O1_8 C1_8 C2_8 109.9(14) . . ?
O1_8 C1_8 C3_8 124.3(16) . . ?
C2_8 C1_8 C3_8 105.7(11) . . ?
O1_8 C1_8 C4_8 102.5(14) . . ?
C2_8 C1_8 C4_8 110.2(12) . . ?
C3_8 C1_8 C4_8 103.7(11) . . ?
F1_8 C2_8 F2_8 105.1(14) . . ?
F1_8 C2_8 F3_8 111.4(15) . . ?
F2_8 C2_8 F3_8 116.6(16) . . ?
F1_8 C2_8 C1_8 109.2(12) . . ?
F2_8 C2_8 C1_8 111.5(13) . . ?
F3_8 C2_8 C1_8 103.0(12) . . ?
F4_8 C3_8 F5_8 115.0(16) . . ?
F4_8 C3_8 F6_8 103.1(13) . . ?
F5_8 C3_8 F6_8 119.7(15) . . ?
F4_8 C3_8 C1_8 107.8(12) . . ?
F5_8 C3_8 C1_8 104.4(12) . . ?
F6_8 C3_8 C1_8 106.2(11) . . ?
F8_8 C4_8 F7_8 126.9(18) . . ?
F8_8 C4_8 F9_8 105.2(17) . . ?
F7_8 C4_8 F9_8 104.3(16) . . ?
F8_8 C4_8 C1_8 106.1(14) . . ?
F7_8 C4_8 C1_8 105.4(13) . . ?
F9_8 C4_8 C1_8 108.0(17) . . ?
C4_8 F9_8 F3_5 138(2) . . ?
C1_7 O1_7 Al1 146.5(8) . . ?
O1_7 C1_7 C2_7 109.8(9) . . ?
O1_7 C1_7 C4_7 119.1(10) . . ?
C2_7 C1_7 C4_7 107.9(9) . . ?
O1_7 C1_7 C3_7 103.8(9) . . ?
C2_7 C1_7 C3_7 111.0(9) . . ?
C4_7 C1_7 C3_7 104.8(9) . . ?
F3_7 C2_7 F2_7 106.8(9) . . ?
F3_7 C2_7 F1_7 105.7(10) . . ?
F2_7 C2_7 F1_7 108.4(9) . . ?
F3_7 C2_7 C1_7 111.8(9) . . ?
F2_7 C2_7 C1_7 114.0(9) . . ?
F1_7 C2_7 C1_7 109.8(9) . . ?
F5_7 C3_7 F6_7 110.7(12) . . ?
F5_7 C3_7 F4_7 108.1(12) . . ?
F6_7 C3_7 F4_7 106.8(13) . . ?
F5_7 C3_7 C1_7 111.1(10) . . ?
F6_7 C3_7 C1_7 114.3(13) . . ?
F4_7 C3_7 C1_7 105.4(11) . . ?
F9_7 C4_7 F7_7 100.2(11) . . ?
F9_7 C4_7 F8_7 114.6(12) . . ?
F7_7 C4_7 F8_7 105.5(10) . . ?
F9_7 C4_7 C1_7 112.9(11) . . ?
F7_7 C4_7 C1_7 115.0(11) . . ?
F8_7 C4_7 C1_7 108.5(9) . . ?
C1_6 O1_6 Al1 145.6(11) . . ?
O1_6 C1_6 C4_6 106.9(10) . . ?
O1_6 C1_6 C2_6 114.6(10) . . ?
C4_6 C1_6 C2_6 108.1(9) . . ?
O1_6 C1_6 C3_6 110.2(11) . . ?
C4_6 C1_6 C3_6 108.4(10) . . ?
C2_6 C1_6 C3_6 108.5(9) . . ?
F2_6 C2_6 F1_6 106.6(11) . . ?
F2_6 C2_6 F3_6 112.7(10) . . ?
F1_6 C2_6 F3_6 104.9(12) . . ?
F2_6 C2_6 C1_6 113.4(10) . . ?
F1_6 C2_6 C1_6 109.3(12) . . ?
F3_6 C2_6 C1_6 109.4(8) . . ?
F4_6 C3_6 F6_6 114.4(11) . . ?
F4_6 C3_6 F5_6 111.2(11) . . ?
F6_6 C3_6 F5_6 100.5(11) . . ?
F4_6 C3_6 C1_6 113.5(10) . . ?
F6_6 C3_6 C1_6 110.6(10) . . ?
F5_6 C3_6 C1_6 105.7(9) . . ?
F7_6 C4_6 F9_6 115.9(13) . . ?
F7_6 C4_6 F8_6 100.6(12) . . ?
F9_6 C4_6 F8_6 113.1(12) . . ?
F7_6 C4_6 C1_6 109.0(10) . . ?
F9_6 C4_6 C1_6 109.9(10) . . ?
F8_6 C4_6 C1_6 107.8(10) . . ?
C1_5 O1_5 Al1 144.8(8) . . ?
O1_5 C1_5 C4_5 111.6(10) . . ?
O1_5 C1_5 C2_5 118.5(10) . . ?
C4_5 C1_5 C2_5 107.5(9) . . ?
O1_5 C1_5 C3_5 99.9(11) . . ?
C4_5 C1_5 C3_5 110.4(10) . . ?
C2_5 C1_5 C3_5 108.7(10) . . ?
F1_5 C2_5 F2_5 108.4(12) . . ?
F1_5 C2_5 F3_5 105.3(11) . . ?
F2_5 C2_5 F3_5 107.3(11) . . ?
F1_5 C2_5 C1_5 105.7(10) . . ?
F2_5 C2_5 C1_5 116.3(11) . . ?
F3_5 C2_5 C1_5 113.1(10) . . ?
C2_5 F3_5 F9_8 121.5(14) . . ?
F5_5 C3_5 F6_5 108.8(12) . . ?
F5_5 C3_5 F4_5 104.8(12) . . ?
F6_5 C3_5 F4_5 112.0(13) . . ?
F5_5 C3_5 C1_5 109.6(10) . . ?
F6_5 C3_5 C1_5 112.9(11) . . ?
F4_5 C3_5 C1_5 108.5(10) . . ?
F8_5 C4_5 F9_5 106.5(12) . . ?
F8_5 C4_5 F7_5 111.2(13) . . ?
F9_5 C4_5 F7_5 105.2(11) . . ?
F8_5 C4_5 C1_5 110.3(10) . . ?
F9_5 C4_5 C1_5 114.0(11) . . ?
F7_5 C4_5 C1_5 109.5(10) . . ?
C1_4 O1_4 Al1 151.7(8) . . ?
O1_4 C1_4 C4_4 108.2(6) . . ?
O1_4 C1_4 C3_4 112.2(6) . . ?
C4_4 C1_4 C3_4 108.0(6) . . ?
O1_4 C1_4 C2_4 110.0(6) . . ?
C4_4 C1_4 C2_4 108.9(6) . . ?
C3_4 C1_4 C2_4 109.3(6) . . ?
F2_4 C2_4 F3_4 105.5(7) . . ?
F2_4 C2_4 F1_4 109.4(7) . . ?
F3_4 C2_4 F1_4 110.0(7) . . ?
F2_4 C2_4 C1_4 113.0(6) . . ?
F3_4 C2_4 C1_4 109.7(7) . . ?
F1_4 C2_4 C1_4 109.3(7) . . ?
F4_4 C3_4 F6_4 108.5(6) . . ?
F4_4 C3_4 F5_4 104.0(6) . . ?
F6_4 C3_4 F5_4 108.7(5) . . ?
F4_4 C3_4 C1_4 111.9(6) . . ?
F6_4 C3_4 C1_4 113.1(5) . . ?
F5_4 C3_4 C1_4 110.1(5) . . ?
F9_4 C4_4 F7_4 107.2(7) . . ?
F9_4 C4_4 F8_4 104.7(6) . . ?
F7_4 C4_4 F8_4 110.6(7) . . ?
F9_4 C4_4 C1_4 111.8(7) . . ?
F7_4 C4_4 C1_4 110.4(6) . . ?
F8_4 C4_4 C1_4 111.9(6) . . ?
C1_3 O1_3 Al1 149.2(10) . . ?
O1_3 C1_3 C3_3 119.1(9) . . ?
O1_3 C1_3 C2_3 109.5(8) . . ?
C3_3 C1_3 C2_3 109.2(8) . . ?
O1_3 C1_3 C4_3 103.0(8) . . ?
C3_3 C1_3 C4_3 105.0(8) . . ?
C2_3 C1_3 C4_3 110.6(8) . . ?
F1_3 C2_3 F3_3 102.6(12) . . ?
F1_3 C2_3 F2_3 105.5(11) . . ?
F3_3 C2_3 F2_3 106.2(12) . . ?
F1_3 C2_3 C1_3 114.7(10) . . ?
F3_3 C2_3 C1_3 113.8(10) . . ?
F2_3 C2_3 C1_3 113.0(12) . . ?
F5_3 C3_3 F6_3 106.1(11) . . ?
F5_3 C3_3 F4_3 107.0(10) . . ?
F6_3 C3_3 F4_3 104.9(8) . . ?
F5_3 C3_3 C1_3 111.4(8) . . ?
F6_3 C3_3 C1_3 116.9(10) . . ?
F4_3 C3_3 C1_3 109.9(8) . . ?
F7_3 C4_3 F9_3 112.9(12) . . ?
F7_3 C4_3 F8_3 99.5(11) . . ?
F9_3 C4_3 F8_3 108.0(12) . . ?
F7_3 C4_3 C1_3 112.9(9) . . ?
F9_3 C4_3 C1_3 112.8(9) . . ?
F8_3 C4_3 C1_3 109.7(9) . . ?
C1_2 O1_2 Al1 151.0(6) . . ?
O1_2 C1_2 C3_2 102.9(6) . . ?
O1_2 C1_2 C2_2 114.9(6) . . ?
C3_2 C1_2 C2_2 111.1(5) . . ?
O1_2 C1_2 C4_2 109.8(6) . . ?
C3_2 C1_2 C4_2 108.0(6) . . ?
C2_2 C1_2 C4_2 109.8(6) . . ?
F1_2 C2_2 F3_2 107.1(6) . . ?
F1_2 C2_2 F2_2 108.3(6) . . ?
F3_2 C2_2 F2_2 105.1(6) . . ?
F1_2 C2_2 C1_2 113.0(6) . . ?
F3_2 C2_2 C1_2 110.6(6) . . ?
F2_2 C2_2 C1_2 112.4(6) . . ?
F6_2 C3_2 F4_2 102.8(6) . . ?
F6_2 C3_2 F5_2 108.9(6) . . ?
F4_2 C3_2 F5_2 105.9(6) . . ?
F6_2 C3_2 C1_2 112.7(6) . . ?
F4_2 C3_2 C1_2 117.2(6) . . ?
F5_2 C3_2 C1_2 108.8(6) . . ?
F9_2 C4_2 F7_2 106.9(6) . . ?
F9_2 C4_2 F8_2 109.3(7) . . ?
F7_2 C4_2 F8_2 106.6(6) . . ?
F9_2 C4_2 C1_2 111.7(6) . . ?
F7_2 C4_2 C1_2 111.8(6) . . ?
F8_2 C4_2 C1_2 110.3(5) . . ?
C1_1 O1_1 Al1 158.5(7) . . ?
O1_1 C1_1 C2_1 113.5(5) . . ?
O1_1 C1_1 C3_1 110.7(6) . . ?
C2_1 C1_1 C3_1 107.4(5) . . ?
O1_1 C1_1 C4_1 105.9(5) . . ?
C2_1 C1_1 C4_1 110.6(5) . . ?
C3_1 C1_1 C4_1 108.7(5) . . ?
F2_1 C2_1 F3_1 111.2(6) . . ?
F2_1 C2_1 F1_1 106.8(6) . . ?
F3_1 C2_1 F1_1 105.9(5) . . ?
F2_1 C2_1 C1_1 113.1(5) . . ?
F3_1 C2_1 C1_1 110.1(6) . . ?
F1_1 C2_1 C1_1 109.4(5) . . ?
F5_1 C3_1 F6_1 110.9(6) . . ?
F5_1 C3_1 F4_1 103.1(6) . . ?
F6_1 C3_1 F4_1 106.3(6) . . ?
F5_1 C3_1 C1_1 112.7(6) . . ?
F6_1 C3_1 C1_1 113.3(5) . . ?
F4_1 C3_1 C1_1 109.8(5) . . ?
F8_1 C4_1 F9_1 108.2(5) . . ?
F8_1 C4_1 F7_1 107.6(5) . . ?
F9_1 C4_1 F7_1 106.9(5) . . ?
F8_1 C4_1 C1_1 112.4(5) . . ?
F9_1 C4_1 C1_1 110.2(5) . . ?
F7_1 C4_1 C1_1 111.4(5) . . ?
C1_12 P001 C1_11 107.00(16) . . ?
C1_12 P001 P003 105.92(11) . . ?
C1_11 P001 P003 114.88(12) . . ?
C1_12 P001 P002 113.55(11) . . ?
C1_11 P001 P002 106.55(12) . . ?
P003 P001 P002 109.12(5) . . ?
O1_8 Al1 O1_5 131.1(9) . . ?
O1_8 Al1 O1_7 109.5(12) . . ?
O1_5 Al1 O1_7 91.5(7) . . ?
O1_4 Al1 O1_3 106.8(5) . . ?
O1_4 Al1 O1_1 113.4(4) . . ?
O1_3 Al1 O1_1 106.8(5) . . ?
O1_4 Al1 O1_2 106.0(4) . . ?
O1_3 Al1 O1_2 125.6(5) . . ?
O1_1 Al1 O1_2 98.3(3) . . ?
O1_8 Al1 O1_6 100.4(11) . . ?
O1_5 Al1 O1_6 113.6(8) . . ?
O1_7 Al1 O1_6 109.8(7) . . ?
C1_14 P002 C1_13 107.07(15) . . ?
C1_14 P002 P001 98.64(11) . . ?
C1_13 P002 P001 100.96(10) . . ?
C1_10 P003 C1_9 108.5(8) . . ?
C1_9 P003 C1_15 101.7(8) . . ?
C1_10 P003 P001 102.0(9) . . ?
C1_9 P003 P001 102.26(11) . . ?
C1_15 P003 P001 98.7(10) . . ?

####################################################################### 
# 
# 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_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 2088453'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_vrf_PLAT340_P-1_a               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01257 Ang.  
RESPONSE: The obtained crystalline material was of poor diffraction quality. The
obtained data is therefore of minor quality as well. The obtained structural
data was only used as structural proof for the constitution of the cationic part
;
_vrf_PLAT241_P-1_a               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O1_2 Check 
RESPONSE: The obtained crystalline material was of poor diffraction quality. The
obtained data is therefore of minor quality as well. The obtained structural
data was only used as structural proof for the constitution of the cationic part
;
_audit_creation_method           
;
FinalCif V66 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H15 Al Cl F36 O4 P3'
_chemical_formula_moiety         '	C16 Al F36 O4, 0.5(C36 H30 Cl2 P6)'
_chemical_formula_weight         1326.80
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.004(2)
_cell_length_b                   12.394(2)
_cell_length_c                   16.153(3)
_cell_angle_alpha                78.675(5)
_cell_angle_beta                 81.665(5)
_cell_angle_gamma                78.894(5)
_cell_volume                     2297.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1780
_cell_measurement_theta_min      2.281
_cell_measurement_theta_max      18.0215
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            35320
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_av_R_equivalents  0.1618
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         24.451
_diffrn_reflns_theta_full        24.451
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7576
_reflns_number_gt                3488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+3.6068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7576
_refine_ls_number_parameters     712
_refine_ls_number_restraints     2850
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2409
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cl1 Cl 0.21158(18) -0.14712(16) 0.45177(13) 0.0439(5) Uani 1 1 d . . . . .
P1 P 0.11110(18) 0.10133(17) 0.52996(13) 0.0380(5) Uani 1 1 d . . . . .
P2 P 0.13188(18) 0.01032(17) 0.42269(13) 0.0376(5) Uani 1 1 d . . . . .
C2 C 0.2585(6) 0.0670(7) 0.5573(5) 0.038(2) Uani 1 1 d . . . . .
P3 P -0.03504(18) 0.02966(17) 0.37611(13) 0.0383(5) Uani 1 1 d . . . . .
C3 C 0.3043(7) -0.0317(7) 0.6085(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.260761 -0.089843 0.628370 0.051 Uiso 1 1 calc R U . . .
Al5 Al 0.3101(2) 0.4470(2) 0.78728(15) 0.0448(7) Uani 1 1 d . . . . .
C5 C 0.4764(8) 0.0412(9) 0.5995(6) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.551501 0.032540 0.614815 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4123(8) -0.0430(9) 0.6296(6) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.443925 -0.109090 0.665069 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4321(8) 0.1377(8) 0.5473(6) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.477412 0.194049 0.525261 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3226(7) 0.1514(7) 0.5275(5) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.290591 0.218707 0.493547 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2155(6) 0.0779(7) 0.3340(5) 0.0366(19) Uani 1 1 d . . . . .
C9 C 0.2832(7) 0.0181(7) 0.2761(5) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.292349 -0.061082 0.285391 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3370(7) 0.0755(8) 0.2047(5) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.383130 0.035317 0.164006 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3253(8) 0.1891(7) 0.1913(5) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.365517 0.226624 0.142556 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2570(7) 0.2492(7) 0.2468(5) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.247689 0.328398 0.236010 0.060 Uiso 1 1 calc R U . . .
C14 C 0.0103(7) -0.0391(7) 0.2844(5) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.2002(7) 0.1933(7) 0.3203(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.152132 0.234096 0.359828 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0886(9) -0.1141(10) 0.1337(6) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.116416 -0.139886 0.081692 0.084 Uiso 1 1 calc R U . . .
C16 C 0.0953(8) -0.1894(8) 0.2100(6) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.127393 -0.265732 0.210376 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0546(7) -0.1509(7) 0.2844(5) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.056903 -0.201590 0.336782 0.055 Uiso 1 1 calc R U . . .
C19 C 0.0041(7) 0.0335(8) 0.2079(5) 0.051(2) Uani 1 1 d . . . . .
H19 H -0.027128 0.110063 0.207681 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0424(10) -0.0030(9) 0.1323(6) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.037100 0.047372 0.079943 0.088 Uiso 1 1 calc R U . . .
O1_1 O 0.1970(5) 0.4818(5) 0.7297(3) 0.0567(16) Uani 1 1 d D U . . .
C1_1 C 0.1405(6) 0.4939(6) 0.6617(5) 0.0472(18) Uani 1 1 d D U . . .
C2_1 C 0.0146(7) 0.4935(8) 0.6916(6) 0.074(3) Uani 1 1 d D U . . .
F1_1 F -0.0349(6) 0.5887(6) 0.7182(5) 0.121(3) Uani 1 1 d D U . . .
F2_1 F -0.0432(5) 0.4823(8) 0.6314(5) 0.143(3) Uani 1 1 d D U . . .
F3_1 F -0.0024(5) 0.4171(6) 0.7581(4) 0.104(2) Uani 1 1 d D U . . .
C3_1 C 0.1869(7) 0.3959(7) 0.6131(6) 0.069(2) Uani 1 1 d D U . . .
F4_1 F 0.2982(4) 0.3751(5) 0.6046(4) 0.0826(18) Uani 1 1 d D U . . .
F5_1 F 0.1478(6) 0.3039(5) 0.6541(5) 0.112(2) Uani 1 1 d D U . . .
F6_1 F 0.1560(6) 0.4170(7) 0.5354(4) 0.116(3) Uani 1 1 d D U . . .
C4_1 C 0.1561(9) 0.6033(7) 0.6023(6) 0.088(3) Uani 1 1 d D U . . .
F7_1 F 0.2621(6) 0.5949(5) 0.5598(4) 0.103(2) Uani 1 1 d D U . . .
F8_1 F 0.0812(7) 0.6340(7) 0.5465(5) 0.163(4) Uani 1 1 d D U . . .
F9_1 F 0.1431(8) 0.6843(5) 0.6456(5) 0.150(4) Uani 1 1 d D U . . .
O1_2 O 0.3198(9) 0.3160(6) 0.8364(6) 0.141(4) Uani 1 1 d D U . . .
C1_2 C 0.3182(7) 0.2128(6) 0.8782(5) 0.061(2) Uani 1 1 d D U . . .
C2_2 C 0.3364(9) 0.1306(9) 0.8159(6) 0.099(3) Uani 1 1 d D U . . .
F1_2 F 0.2390(7) 0.1349(9) 0.7834(5) 0.151(3) Uani 1 1 d D U . . .
F2_2 F 0.3715(7) 0.0262(6) 0.8527(6) 0.133(3) Uani 1 1 d D U . . .
F3_2 F 0.4141(8) 0.1596(9) 0.7531(5) 0.168(4) Uani 1 1 d D U . . .
C3_2 C 0.4173(7) 0.1824(7) 0.9336(5) 0.068(2) Uani 1 1 d D U . . .
F4_2 F 0.4222(6) 0.2674(6) 0.9710(4) 0.104(2) Uani 1 1 d D U . . .
F5_2 F 0.5171(5) 0.1590(5) 0.8869(4) 0.095(2) Uani 1 1 d D U . . .
F6_2 F 0.4045(6) 0.0955(6) 0.9941(4) 0.117(3) Uani 1 1 d D U . . .
C4_2 C 0.2051(8) 0.2078(10) 0.9336(6) 0.101(3) Uani 1 1 d D U . . .
F7_2 F 0.2034(5) 0.2469(8) 1.0050(5) 0.140(3) Uani 1 1 d D U . . .
F8_2 F 0.1855(7) 0.1035(8) 0.9547(5) 0.148(3) Uani 1 1 d D U . . .
F9_2 F 0.1201(6) 0.2642(8) 0.8909(5) 0.149(3) Uani 1 1 d D U . . .
O1_3 O 0.4308(5) 0.4619(7) 0.7178(4) 0.087(2) Uani 1 1 d D U . . .
C1_3 C 0.5415(7) 0.4726(6) 0.7012(4) 0.0508(19) Uani 1 1 d D U . . .
C2_3 C 0.6081(7) 0.3705(6) 0.6654(5) 0.052(2) Uani 1 1 d D U . . .
F1_3 F 0.6267(5) 0.2817(4) 0.7265(3) 0.0794(18) Uani 1 1 d D U . . .
F2_3 F 0.7113(4) 0.3863(4) 0.6267(3) 0.0642(14) Uani 1 1 d D U . . .
F3_3 F 0.5552(4) 0.3417(4) 0.6095(3) 0.0659(15) Uani 1 1 d D U . . .
C3_3 C 0.5517(8) 0.5788(7) 0.6346(5) 0.071(2) Uani 1 1 d D U . . .
F4_3 F 0.4756(7) 0.6641(5) 0.6534(4) 0.129(3) Uani 1 1 d D U . . .
F5_3 F 0.5350(6) 0.5640(5) 0.5578(3) 0.092(2) Uani 1 1 d D U . . .
F6_3 F 0.6541(6) 0.6081(5) 0.6268(4) 0.094(2) Uani 1 1 d D U . . .
C4_3 C 0.5915(7) 0.4812(6) 0.7819(5) 0.0498(19) Uani 1 1 d D U . . .
F7_3 F 0.5569(5) 0.5818(4) 0.8032(3) 0.0665(15) Uani 1 1 d D U . . .
F8_3 F 0.7052(4) 0.4641(4) 0.7727(3) 0.0583(13) Uani 1 1 d D U . . .
F9_3 F 0.5581(5) 0.4081(5) 0.8475(3) 0.0748(16) Uani 1 1 d D U . . .
O1_4 O 0.2960(6) 0.5324(7) 0.8584(5) 0.093(3) Uani 1 1 d D U . . .
C1_4 C 0.2392(7) 0.6053(7) 0.9079(5) 0.067(2) Uani 1 1 d D U . . .
C2_4 C 0.2765(8) 0.7186(8) 0.8773(6) 0.086(3) Uani 1 1 d D U . . .
F1_4 F 0.3801(6) 0.7176(7) 0.8980(5) 0.131(3) Uani 1 1 d D U . . .
F2_4 F 0.2051(6) 0.8008(5) 0.9100(5) 0.113(2) Uani 1 1 d D U . . .
F3_4 F 0.2776(7) 0.7466(7) 0.7936(5) 0.139(3) Uani 1 1 d D U . . .
C3_4 C 0.1101(7) 0.6177(7) 0.9055(6) 0.071(2) Uani 1 1 d D U . . .
F4_4 F 0.0790(6) 0.5195(5) 0.9087(4) 0.095(2) Uani 1 1 d D U . . .
F5_4 F 0.0758(5) 0.6813(5) 0.8347(4) 0.0873(19) Uani 1 1 d D U . . .
F6_4 F 0.0510(6) 0.6626(7) 0.9698(5) 0.128(3) Uani 1 1 d D U . . .
C4_4 C 0.2662(11) 0.5606(10) 0.9996(6) 0.125(4) Uani 1 1 d D U . . .
F7_4 F 0.2130(11) 0.4759(8) 1.0346(5) 0.197(5) Uani 1 1 d D U . . .
F8_4 F 0.2392(9) 0.6406(7) 1.0467(4) 0.160(4) Uani 1 1 d D U . . .
F9_4 F 0.3766(9) 0.5244(8) 1.0014(6) 0.186(4) Uani 1 1 d D U . . .


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
Cl1 P2 1.999(3) . ?
P1 C2 1.836(8) . ?
P1 P2 2.207(3) . ?
P1 P3 2.230(3) 2_556 ?
P2 C8 1.788(8) . ?
P2 P3 2.195(3) . ?
C2 C7 1.387(11) . ?
C2 C3 1.400(11) . ?
P3 C14 1.817(8) . ?
C3 C4 1.362(12) . ?
C3 H3 0.9500 . ?
Al5 O1_2 1.652(7) . ?
Al5 O1_4 1.679(6) . ?
Al5 O1_1 1.697(6) . ?
Al5 O1_3 1.716(7) . ?
C5 C6 1.383(13) . ?
C5 C4 1.385(13) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.368(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.380(11) . ?
C8 C13 1.384(11) . ?
C9 C10 1.376(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(11) . ?
C12 H12 0.9500 . ?
C14 C19 1.380(11) . ?
C14 C15 1.385(11) . ?
C13 H13 0.9500 . ?
C17 C18 1.380(13) . ?
C17 C16 1.394(13) . ?
C17 H17 0.9500 . ?
C16 C15 1.369(11) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C19 C18 1.372(12) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
O1_1 C1_1 1.341(8) . ?
C1_1 C2_1 1.520(9) . ?
C1_1 C4_1 1.526(9) . ?
C1_1 C3_1 1.546(9) . ?
C2_1 F3_1 1.305(9) . ?
C2_1 F2_1 1.316(9) . ?
C2_1 F1_1 1.336(9) . ?
C3_1 F4_1 1.303(9) . ?
C3_1 F6_1 1.323(9) . ?
C3_1 F5_1 1.334(9) . ?
C4_1 F9_1 1.306(10) . ?
C4_1 F8_1 1.318(10) . ?
C4_1 F7_1 1.351(9) . ?
O1_2 C1_2 1.325(9) . ?
C1_2 C4_2 1.518(10) . ?
C1_2 C2_2 1.534(10) . ?
C1_2 C3_2 1.536(10) . ?
C2_2 F3_2 1.320(10) . ?
C2_2 F2_2 1.328(10) . ?
C2_2 F1_2 1.337(10) . ?
C3_2 F6_2 1.321(8) . ?
C3_2 F4_2 1.327(9) . ?
C3_2 F5_2 1.334(8) . ?
C4_2 F9_2 1.322(10) . ?
C4_2 F8_2 1.328(10) . ?
C4_2 F7_2 1.332(10) . ?
O1_3 C1_3 1.343(9) . ?
C1_3 C2_3 1.530(9) . ?
C1_3 C3_3 1.541(9) . ?
C1_3 C4_3 1.542(9) . ?
C2_3 F3_3 1.314(8) . ?
C2_3 F1_3 1.333(8) . ?
C2_3 F2_3 1.335(8) . ?
C3_3 F4_3 1.311(8) . ?
C3_3 F6_3 1.329(9) . ?
C3_3 F5_3 1.336(8) . ?
C4_3 F9_3 1.319(8) . ?
C4_3 F8_3 1.332(8) . ?
C4_3 F7_3 1.332(8) . ?
O1_4 C1_4 1.345(9) . ?
C1_4 C2_4 1.525(10) . ?
C1_4 C3_4 1.533(10) . ?
C1_4 C4_4 1.534(10) . ?
C2_4 F3_4 1.327(9) . ?
C2_4 F1_4 1.330(9) . ?
C2_4 F2_4 1.340(9) . ?
C3_4 F6_4 1.324(8) . ?
C3_4 F5_4 1.325(9) . ?
C3_4 F4_4 1.330(9) . ?
C4_4 F9_4 1.318(11) . ?
C4_4 F7_4 1.322(11) . ?
C4_4 F8_4 1.329(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P1 P2 99.0(3) . . ?
C2 P1 P3 99.4(3) . 2_556 ?
P2 P1 P3 94.72(11) . 2_556 ?
C8 P2 Cl1 107.5(3) . . ?
C8 P2 P3 103.2(3) . . ?
Cl1 P2 P3 115.24(13) . . ?
C8 P2 P1 109.8(3) . . ?
Cl1 P2 P1 112.12(13) . . ?
P3 P2 P1 108.55(12) . . ?
C7 C2 C3 120.5(8) . . ?
C7 C2 P1 114.5(6) . . ?
C3 C2 P1 124.9(6) . . ?
C14 P3 P2 98.7(3) . . ?
C14 P3 P1 102.1(3) . 2_556 ?
P2 P3 P1 100.04(11) . 2_556 ?
C4 C3 C2 119.0(8) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
O1_2 Al5 O1_4 110.0(5) . . ?
O1_2 Al5 O1_1 110.3(4) . . ?
O1_4 Al5 O1_1 109.9(3) . . ?
O1_2 Al5 O1_3 109.3(5) . . ?
O1_4 Al5 O1_3 109.7(4) . . ?
O1_1 Al5 O1_3 107.5(3) . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C7 C6 C5 119.5(9) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 119.9(9) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 121.0(7) . . ?
C9 C8 P2 121.0(6) . . ?
C13 C8 P2 117.6(6) . . ?
C10 C9 C8 118.6(8) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 121.1(8) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.9(8) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.5(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C19 C14 C15 119.2(8) . . ?
C19 C14 P3 113.3(7) . . ?
C15 C14 P3 127.3(6) . . ?
C8 C13 C12 118.8(7) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C18 C17 C16 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C15 C16 C17 118.6(9) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C18 C19 C14 121.1(9) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C19 C18 C17 118.8(9) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C1_1 O1_1 Al5 157.3(5) . . ?
O1_1 C1_1 C2_1 108.9(6) . . ?
O1_1 C1_1 C4_1 110.1(7) . . ?
C2_1 C1_1 C4_1 110.1(7) . . ?
O1_1 C1_1 C3_1 109.8(6) . . ?
C2_1 C1_1 C3_1 109.0(6) . . ?
C4_1 C1_1 C3_1 108.9(7) . . ?
F3_1 C2_1 F2_1 109.3(9) . . ?
F3_1 C2_1 F1_1 103.6(8) . . ?
F2_1 C2_1 F1_1 106.7(8) . . ?
F3_1 C2_1 C1_1 112.8(7) . . ?
F2_1 C2_1 C1_1 112.7(8) . . ?
F1_1 C2_1 C1_1 111.1(7) . . ?
F4_1 C3_1 F6_1 106.3(7) . . ?
F4_1 C3_1 F5_1 108.7(8) . . ?
F6_1 C3_1 F5_1 107.5(8) . . ?
F4_1 C3_1 C1_1 111.4(7) . . ?
F6_1 C3_1 C1_1 112.3(7) . . ?
F5_1 C3_1 C1_1 110.3(7) . . ?
F9_1 C4_1 F8_1 106.5(9) . . ?
F9_1 C4_1 F7_1 107.8(9) . . ?
F8_1 C4_1 F7_1 108.4(8) . . ?
F9_1 C4_1 C1_1 110.4(8) . . ?
F8_1 C4_1 C1_1 112.9(8) . . ?
F7_1 C4_1 C1_1 110.6(7) . . ?
C1_2 O1_2 Al5 175.1(9) . . ?
O1_2 C1_2 C4_2 109.6(8) . . ?
O1_2 C1_2 C2_2 110.5(8) . . ?
C4_2 C1_2 C2_2 110.3(7) . . ?
O1_2 C1_2 C3_2 107.5(7) . . ?
C4_2 C1_2 C3_2 110.2(7) . . ?
C2_2 C1_2 C3_2 108.7(7) . . ?
F3_2 C2_2 F2_2 108.6(10) . . ?
F3_2 C2_2 F1_2 108.4(9) . . ?
F2_2 C2_2 F1_2 108.8(10) . . ?
F3_2 C2_2 C1_2 108.9(8) . . ?
F2_2 C2_2 C1_2 112.2(8) . . ?
F1_2 C2_2 C1_2 109.9(8) . . ?
F6_2 C3_2 F4_2 107.5(8) . . ?
F6_2 C3_2 F5_2 108.4(7) . . ?
F4_2 C3_2 F5_2 107.8(7) . . ?
F6_2 C3_2 C1_2 111.7(7) . . ?
F4_2 C3_2 C1_2 110.2(7) . . ?
F5_2 C3_2 C1_2 111.1(7) . . ?
F9_2 C4_2 F8_2 105.9(9) . . ?
F9_2 C4_2 F7_2 110.3(9) . . ?
F8_2 C4_2 F7_2 108.0(10) . . ?
F9_2 C4_2 C1_2 110.1(9) . . ?
F8_2 C4_2 C1_2 110.8(8) . . ?
F7_2 C4_2 C1_2 111.6(8) . . ?
C1_3 O1_3 Al5 151.4(6) . . ?
O1_3 C1_3 C2_3 108.6(6) . . ?
O1_3 C1_3 C3_3 108.5(7) . . ?
C2_3 C1_3 C3_3 109.6(6) . . ?
O1_3 C1_3 C4_3 111.5(6) . . ?
C2_3 C1_3 C4_3 109.2(6) . . ?
C3_3 C1_3 C4_3 109.4(6) . . ?
F3_3 C2_3 F1_3 107.2(6) . . ?
F3_3 C2_3 F2_3 106.5(6) . . ?
F1_3 C2_3 F2_3 105.7(7) . . ?
F3_3 C2_3 C1_3 112.8(6) . . ?
F1_3 C2_3 C1_3 111.6(6) . . ?
F2_3 C2_3 C1_3 112.7(6) . . ?
F4_3 C3_3 F6_3 107.5(8) . . ?
F4_3 C3_3 F5_3 106.9(7) . . ?
F6_3 C3_3 F5_3 106.9(7) . . ?
F4_3 C3_3 C1_3 111.7(7) . . ?
F6_3 C3_3 C1_3 112.4(7) . . ?
F5_3 C3_3 C1_3 111.1(7) . . ?
F9_3 C4_3 F8_3 107.7(6) . . ?
F9_3 C4_3 F7_3 106.8(6) . . ?
F8_3 C4_3 F7_3 106.7(6) . . ?
F9_3 C4_3 C1_3 111.2(6) . . ?
F8_3 C4_3 C1_3 112.8(6) . . ?
F7_3 C4_3 C1_3 111.3(6) . . ?
C1_4 O1_4 Al5 155.8(6) . . ?
O1_4 C1_4 C2_4 109.8(7) . . ?
O1_4 C1_4 C3_4 110.3(7) . . ?
C2_4 C1_4 C3_4 109.5(7) . . ?
O1_4 C1_4 C4_4 108.7(7) . . ?
C2_4 C1_4 C4_4 109.8(8) . . ?
C3_4 C1_4 C4_4 108.7(7) . . ?
F3_4 C2_4 F1_4 109.0(9) . . ?
F3_4 C2_4 F2_4 106.1(9) . . ?
F1_4 C2_4 F2_4 107.5(8) . . ?
F3_4 C2_4 C1_4 110.3(8) . . ?
F1_4 C2_4 C1_4 111.2(8) . . ?
F2_4 C2_4 C1_4 112.5(8) . . ?
F6_4 C3_4 F5_4 107.1(8) . . ?
F6_4 C3_4 F4_4 107.8(7) . . ?
F5_4 C3_4 F4_4 106.0(8) . . ?
F6_4 C3_4 C1_4 111.9(7) . . ?
F5_4 C3_4 C1_4 112.4(7) . . ?
F4_4 C3_4 C1_4 111.4(7) . . ?
F9_4 C4_4 F7_4 107.4(11) . . ?
F9_4 C4_4 F8_4 106.2(10) . . ?
F7_4 C4_4 F8_4 110.1(10) . . ?
F9_4 C4_4 C1_4 110.3(9) . . ?
F7_4 C4_4 C1_4 111.4(9) . . ?
F8_4 C4_4 C1_4 111.3(8) . . ?

####################################################################### 
# 
# 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_IKmjs411_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2088452'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V87 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C36 H30 Cl16 Ga4 P6'
_chemical_formula_moiety         'C36 H30 Cl2 P6, 2(Cl7 Ga2)'
_chemical_formula_weight         1494.50
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.113(4)
_cell_length_b                   15.422(8)
_cell_length_c                   15.880(6)
_cell_angle_alpha                87.86(2)
_cell_angle_beta                 71.470(12)
_cell_angle_gamma                88.42(2)
_cell_volume                     2810(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5049
_cell_measurement_theta_min      2.554
_cell_measurement_theta_max      27.9065
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755175
_exptl_absorpt_correction_T_max  0.862086
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            13243
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13243
_reflns_number_gt                11291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+44.3063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13243
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.254
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00062
_twin_individual_twin_matrix_12  0.00015
_twin_individual_twin_matrix_13  -1.00004
_twin_individual_twin_matrix_21  0.99999
_twin_individual_twin_matrix_22  -0.0574
_twin_individual_twin_matrix_23  -0.05022
_twin_individual_twin_matrix_31  0.0002
_twin_individual_twin_matrix_32  -0.99995
_twin_individual_twin_matrix_33  -0.00023

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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_
_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
Cl1 Cl 0.50084(16) 0.65835(12) 0.89052(12) 0.0196(5) Uani 0.890(6) 1 d . . P A
1
C1 C 0.6569(6) 0.4742(4) 0.7649(4) 0.0165(13) Uani 1 1 d . . . . .
P1 P 0.62723(14) 0.45073(11) 0.88406(11) 0.0153(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6683(14) 0.5286(9) 1.1023(10) 0.022(4) Uani 0.110(6) 1 d . . P A 2
C2 C 0.5771(6) 0.5092(4) 0.7257(5) 0.0190(13) Uani 1 1 d . . . . .
H2 H 0.501125 0.525364 0.762038 0.023 Uiso 1 1 calc R U . . .
Cl3 Cl -0.01483(14) 0.85020(11) 0.40058(11) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.6071(7) 0.5205(5) 0.6349(5) 0.0243(15) Uani 1 1 d . . . . .
H3 H 0.551454 0.543598 0.608970 0.029 Uiso 1 1 calc R U . . .
P3 P 0.56201(15) 0.58091(11) 1.07898(12) 0.0195(4) Uani 1 1 d . . . . .
C4 C 0.7191(7) 0.4981(5) 0.5805(5) 0.0255(15) Uani 1 1 d . . . . .
H4 H 0.739819 0.505910 0.517837 0.031 Uiso 1 1 calc R U . . .
P4 P 0.07031(14) 0.91594(11) 0.57900(11) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.7998(7) 0.4644(5) 0.6190(5) 0.0291(17) Uani 1 1 d . . . . .
H5 H 0.876195 0.449642 0.582392 0.035 Uiso 1 1 calc R U . . .
P5 P 0.10364(14) 0.91679(11) 0.43300(11) 0.0156(3) Uani 1 1 d . . . . .
P6 P 0.12086(14) 1.05180(11) 0.38169(11) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.7700(6) 0.4521(5) 0.7106(5) 0.0238(15) Uani 1 1 d . . . . .
H6 H 0.825714 0.428896 0.736355 0.029 Uiso 1 1 calc R U . . .
P2 P 0.60751(15) 0.58338(11) 0.93271(12) 0.0194(4) Uani 1 1 d . . . . .
C9 C 0.8796(7) 0.7482(5) 0.8420(5) 0.0275(16) Uani 1 1 d . . . . .
H9 H 0.893024 0.806950 0.822072 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7677(6) 0.7144(5) 0.8636(5) 0.0210(14) Uani 1 1 d . . . . .
H8 H 0.704838 0.749349 0.857262 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7501(6) 0.6280(4) 0.8948(4) 0.0172(13) Uani 1 1 d . . . . .
C11 C 0.9534(6) 0.6113(5) 0.8806(6) 0.0285(17) Uani 1 1 d . . . . .
H11 H 1.016983 0.576702 0.886009 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8430(6) 0.5759(5) 0.9039(5) 0.0244(15) Uani 1 1 d . . . . .
H12 H 0.830530 0.517594 0.925570 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4495(6) 0.7486(4) 1.0938(5) 0.0198(13) Uani 1 1 d . . . . .
H14 H 0.383469 0.721469 1.086990 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5494(6) 0.6990(4) 1.0922(4) 0.0157(12) Uani 1 1 d . . . . .
C16 C 0.5460(7) 0.8762(5) 1.1141(5) 0.0245(15) Uani 1 1 d . . . . .
H16 H 0.544327 0.936945 1.122256 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4480(7) 0.8368(5) 1.1053(5) 0.0243(15) Uani 1 1 d . . . . .
H15 H 0.380575 0.870624 1.107149 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6451(7) 0.8286(5) 1.1112(5) 0.0247(15) Uani 1 1 d . . . . .
H17 H 0.711632 0.856625 1.115948 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6471(6) 0.7393(4) 1.1013(4) 0.0193(13) Uani 1 1 d . . . . .
H18 H 0.714269 0.705741 1.100738 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0635(6) 0.7978(4) 0.5957(4) 0.0159(12) Uani 1 1 d . . . . .
C10 C 0.9712(7) 0.6957(5) 0.8498(5) 0.0263(16) Uani 1 1 d . . . . .
H10 H 1.047317 0.718636 0.833541 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0340(6) 0.7486(5) 0.6012(5) 0.0223(14) Uani 1 1 d . . . . .
H20 H -0.102749 0.776347 0.596152 0.027 Uiso 1 1 calc R U . . .
C21 C -0.0300(7) 0.6595(5) 0.6140(5) 0.0278(16) Uani 1 1 d . . . . .
H21 H -0.096682 0.626133 0.618879 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0708(8) 0.6188(5) 0.6197(5) 0.0307(17) Uani 1 1 d . . . . .
H22 H 0.072957 0.557534 0.628288 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1685(7) 0.6665(5) 0.6130(5) 0.0280(16) Uani 1 1 d . . . . .
H23 H 0.237451 0.637944 0.616548 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1658(6) 0.7559(4) 0.6011(5) 0.0220(14) Uani 1 1 d . . . . .
H24 H 0.232782 0.788703 0.596644 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2426(6) 0.8645(4) 0.3878(4) 0.0176(13) Uani 1 1 d . . . . .
C26 C 0.2517(6) 0.7774(4) 0.3650(5) 0.0190(13) Uani 1 1 d . . . . .
H26 H 0.183928 0.745925 0.368646 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3611(6) 0.7373(5) 0.3369(5) 0.0229(15) Uani 1 1 d . . . . .
H27 H 0.368277 0.677803 0.322352 0.027 Uiso 1 1 calc R U . . .
C28 C 0.4598(6) 0.7846(5) 0.3301(4) 0.0206(14) Uani 1 1 d . . . . .
H28 H 0.534448 0.757209 0.310118 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4505(6) 0.8720(5) 0.3524(5) 0.0255(15) Uani 1 1 d . . . . .
H29 H 0.518489 0.903990 0.347000 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3424(6) 0.9114(5) 0.3822(5) 0.0225(14) Uani 1 1 d . . . . .
H30 H 0.335375 0.970355 0.398901 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1519(5) 1.0335(4) 0.2629(4) 0.0160(12) Uani 1 1 d . . . . .
C32 C 0.0725(6) 1.0027(4) 0.2239(5) 0.0199(13) Uani 1 1 d . . . . .
H32 H -0.003533 0.987111 0.260167 0.024 Uiso 1 1 calc R U . . .
C33 C 0.1046(7) 0.9950(5) 0.1321(5) 0.0234(14) Uani 1 1 d . . . . .
H33 H 0.050570 0.974498 0.105596 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2167(7) 1.0174(5) 0.0794(5) 0.0256(15) Uani 1 1 d . . . . .
H34 H 0.238541 1.012381 0.016751 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2969(7) 1.0471(5) 0.1174(5) 0.0259(16) Uani 1 1 d . . . . .
H35 H 0.373081 1.061900 0.080840 0.031 Uiso 1 1 calc R U . . .
C36 C 0.2651(6) 1.0553(4) 0.2100(5) 0.0206(14) Uani 1 1 d . . . . .
H36 H 0.319506 1.075323 0.236456 0.025 Uiso 1 1 calc R U . . .
Ga1_1 Ga 0.32821(7) 0.83434(6) 0.78235(6) 0.02760(19) Uani 1 1 d . . . . .
Cl1_1 Cl 0.33837(17) 0.69820(13) 0.75581(13) 0.0297(4) Uani 1 1 d . . . . .
Ga2_1 Ga 0.57864(7) 0.80760(5) 0.57106(5) 0.02277(18) Uani 1 1 d . . . . .
Cl3_1 Cl 0.15911(18) 0.89321(16) 0.80863(18) 0.0465(6) Uani 1 1 d . . . . .
Cl4_1 Cl 0.42572(16) 0.89876(12) 0.64540(13) 0.0310(4) Uani 1 1 d . . . . .
Cl5_1 Cl 0.68131(16) 0.90105(13) 0.47612(12) 0.0293(4) Uani 1 1 d . . . . .
Cl6_1 Cl 0.5095(2) 0.70673(13) 0.51478(14) 0.0366(5) Uani 1 1 d . . . . .
Cl7_1 Cl 0.65469(15) 0.76214(13) 0.67045(12) 0.0273(4) Uani 1 1 d . . . . .
Cl2_1 Cl 0.41782(19) 0.87260(13) 0.87240(15) 0.0361(4) Uani 1 1 d . . . . .
Ga1_2 Ga 0.93550(7) 0.27522(6) 0.91563(5) 0.02280(18) Uani 1 1 d . . . . .
Cl2_2 Cl 0.81160(16) 0.34564(14) 1.01996(12) 0.0323(4) Uani 1 1 d . . . . .
Ga2_2 Ga 1.17912(7) 0.34410(6) 0.70647(6) 0.02470(18) Uani 1 1 d . . . . .
Cl3_2 Cl 0.86366(16) 0.23677(13) 0.81557(12) 0.0284(4) Uani 1 1 d . . . . .
Cl4_2 Cl 1.06208(16) 0.38647(12) 0.84667(13) 0.0299(4) Uani 1 1 d . . . . .
Cl5_2 Cl 1.20974(18) 0.20872(13) 0.72424(13) 0.0322(4) Uani 1 1 d . . . . .
Cl6_2 Cl 1.3232(2) 0.42888(19) 0.68625(18) 0.0566(7) Uani 1 1 d . . . . .
Cl7_2 Cl 1.08163(18) 0.37036(12) 0.61607(14) 0.0320(4) Uani 1 1 d . . . . .
Cl1_2 Cl 1.03495(17) 0.17918(13) 0.96230(13) 0.0312(4) Uani 1 1 d . . . . .


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
Cl1 P2 1.966(3) . ?
C1 C2 1.395(9) . ?
C1 C6 1.408(9) . ?
C1 P1 1.833(7) . ?
P1 P2 2.194(3) . ?
P1 P3 2.241(3) 2_667 ?
Cl2 P3 1.633(16) . ?
C2 C3 1.376(10) . ?
C2 H2 0.9500 . ?
Cl3 P5 1.992(2) . ?
C3 C4 1.399(10) . ?
C3 H3 0.9500 . ?
P3 C13 1.838(7) . ?
P3 P2 2.209(3) . ?
C4 C5 1.388(11) . ?
C4 H4 0.9500 . ?
P4 C19 1.831(7) . ?
P4 P5 2.223(3) . ?
P4 P6 2.245(2) 2_576 ?
C5 C6 1.389(10) . ?
C5 H5 0.9500 . ?
P5 C25 1.788(6) . ?
P5 P6 2.198(3) . ?
P6 C31 1.834(7) . ?
C6 H6 0.9500 . ?
P2 C7 1.787(7) . ?
C9 C10 1.389(11) . ?
C9 C8 1.399(10) . ?
C9 H9 0.9500 . ?
C8 C7 1.401(10) . ?
C8 H8 0.9500 . ?
C7 C12 1.406(10) . ?
C11 C10 1.371(11) . ?
C11 C12 1.390(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.377(10) . ?
C14 C13 1.407(9) . ?
C14 H14 0.9500 . ?
C13 C18 1.401(9) . ?
C16 C17 1.379(11) . ?
C16 C15 1.396(10) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.391(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.399(10) . ?
C19 C24 1.408(9) . ?
C10 H10 0.9500 . ?
C20 C21 1.384(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.397(9) . ?
C25 C30 1.403(9) . ?
C26 C27 1.392(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.400(10) . ?
C31 C36 1.403(9) . ?
C32 C33 1.393(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Ga1_1 Cl3_1 2.139(2) . ?
Ga1_1 Cl1_1 2.149(2) . ?
Ga1_1 Cl2_1 2.158(2) . ?
Ga1_1 Cl4_1 2.320(2) . ?
Ga2_1 Cl6_1 2.138(2) . ?
Ga2_1 Cl7_1 2.153(2) . ?
Ga2_1 Cl5_1 2.154(2) . ?
Ga2_1 Cl4_1 2.322(2) . ?
Ga1_2 Cl1_2 2.140(2) . ?
Ga1_2 Cl3_2 2.147(2) . ?
Ga1_2 Cl2_2 2.154(2) . ?
Ga1_2 Cl4_2 2.330(2) . ?
Ga2_2 Cl5_2 2.134(2) . ?
Ga2_2 Cl6_2 2.144(2) . ?
Ga2_2 Cl7_2 2.151(2) . ?
Ga2_2 Cl4_2 2.333(2) . ?

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
C2 C1 C6 119.1(6) . . ?
C2 C1 P1 125.5(5) . . ?
C6 C1 P1 115.3(5) . . ?
C1 P1 P2 99.9(2) . . ?
C1 P1 P3 99.1(2) . 2_667 ?
P2 P1 P3 98.18(9) . 2_667 ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
Cl2 P3 C13 118.5(5) . . ?
Cl2 P3 P2 106.2(5) . . ?
C13 P3 P2 96.8(2) . . ?
C13 P3 P1 99.4(2) . 2_667 ?
P2 P3 P1 99.50(10) . 2_667 ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C19 P4 P5 96.2(2) . . ?
C19 P4 P6 99.6(2) . 2_576 ?
P5 P4 P6 97.22(9) . 2_576 ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C25 P5 Cl3 108.7(2) . . ?
C25 P5 P6 107.2(2) . . ?
Cl3 P5 P6 113.95(11) . . ?
C25 P5 P4 105.5(2) . . ?
Cl3 P5 P4 112.14(10) . . ?
P6 P5 P4 108.93(9) . . ?
C31 P6 P5 99.8(2) . . ?
C31 P6 P4 100.4(2) . 2_576 ?
P5 P6 P4 96.85(9) . 2_576 ?
C5 C6 C1 119.7(7) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C7 P2 Cl1 109.4(2) . . ?
C7 P2 P1 105.8(2) . . ?
Cl1 P2 P1 114.54(11) . . ?
C7 P2 P3 103.9(2) . . ?
Cl1 P2 P3 112.18(11) . . ?
P1 P2 P3 110.31(11) . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 118.7(7) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C7 C12 120.8(6) . . ?
C8 C7 P2 121.2(5) . . ?
C12 C7 P2 117.8(5) . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 118.8(7) . . ?
C11 C12 H12 120.6 . . ?
C7 C12 H12 120.6 . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C18 C13 C14 120.2(6) . . ?
C18 C13 P3 115.8(5) . . ?
C14 C13 P3 124.0(5) . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C17 C18 119.6(7) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 119.6(6) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20 C19 C24 119.6(6) . . ?
C20 C19 P4 124.4(5) . . ?
C24 C19 P4 116.0(5) . . ?
C11 C10 C9 121.0(7) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.7(7) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 120.6(6) . . ?
C26 C25 P5 121.1(5) . . ?
C30 C25 P5 118.1(5) . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 119.9(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.7(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.6(7) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 119.9(7) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 120.3(6) . . ?
C32 C31 P6 125.3(5) . . ?
C36 C31 P6 114.3(5) . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.6(7) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.0(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.1(7) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
Cl3_1 Ga1_1 Cl1_1 115.35(10) . . ?
Cl3_1 Ga1_1 Cl2_1 113.31(10) . . ?
Cl1_1 Ga1_1 Cl2_1 115.26(9) . . ?
Cl3_1 Ga1_1 Cl4_1 100.89(9) . . ?
Cl1_1 Ga1_1 Cl4_1 103.65(8) . . ?
Cl2_1 Ga1_1 Cl4_1 106.25(9) . . ?
Cl6_1 Ga2_1 Cl7_1 113.90(9) . . ?
Cl6_1 Ga2_1 Cl5_1 114.84(9) . . ?
Cl7_1 Ga2_1 Cl5_1 114.51(8) . . ?
Cl6_1 Ga2_1 Cl4_1 108.16(10) . . ?
Cl7_1 Ga2_1 Cl4_1 104.94(8) . . ?
Cl5_1 Ga2_1 Cl4_1 98.56(8) . . ?
Ga1_1 Cl4_1 Ga2_1 108.52(9) . . ?
Cl1_2 Ga1_2 Cl3_2 116.82(9) . . ?
Cl1_2 Ga1_2 Cl2_2 113.95(9) . . ?
Cl3_2 Ga1_2 Cl2_2 112.55(9) . . ?
Cl1_2 Ga1_2 Cl4_2 107.04(9) . . ?
Cl3_2 Ga1_2 Cl4_2 104.19(8) . . ?
Cl2_2 Ga1_2 Cl4_2 100.17(9) . . ?
Cl5_2 Ga2_2 Cl6_2 117.35(11) . . ?
Cl5_2 Ga2_2 Cl7_2 112.75(8) . . ?
Cl6_2 Ga2_2 Cl7_2 113.57(11) . . ?
Cl5_2 Ga2_2 Cl4_2 104.00(8) . . ?
Cl6_2 Ga2_2 Cl4_2 100.06(9) . . ?
Cl7_2 Ga2_2 Cl4_2 107.20(9) . . ?
Ga1_2 Cl4_2 Ga2_2 109.73(8) . . ?

####################################################################### 
# 
# 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_IKmjs_RT_Sbdimpyr_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2088454'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_vrf_PLAT230_IKmjs_RT_Sbdimpyr_0m_4_a 
;
PROBLEM: Hirshfeld Test Diff for    F3_3     --C2_3     .        7.5 s.u.  
RESPONSE: This is due to disorder in the spectating counter ion. RIGU, SIMU,
SADI restraints were used to increase quality of structural model
;
_vrf_PLAT213_IKmjs_RT_Sbdimpyr_0m_4_a 
;
PROBLEM: Atom F1_6            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This is due to disorder in the spectating counter ion. RIGU, SIMU,
SADI restraints were used to increase quality of structural model
;
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C56 H51 Al F36 N3 O4 Sb'
_chemical_formula_moiety         'C16 Al F36 O4, C33 H43 N3 Sb, C7 H8'
_chemical_formula_weight         1662.72
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.065(9)
_cell_length_b                   20.990(9)
_cell_length_c                   22.636(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.18(3)
_cell_angle_gamma                90
_cell_volume                     6683(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3134
_cell_measurement_theta_min      2.647
_cell_measurement_theta_max      26.941
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.551474
_exptl_absorpt_correction_T_max  0.862085
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            15259
_diffrn_reflns_av_unetI/netI     0.1714
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         27.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             15259
_reflns_number_gt                8810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ShelXle (Hub̈schle 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15259
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     4440
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.784
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Al Al 0.0645 0.0514 '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'
Sb Sb -0.5866 1.5461 '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'

_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_
_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
Sb1 Sb 0.75777(2) 0.82298(2) 0.34062(2) 0.02070(7) Uani 1 1 d . . . . .
C5 C 0.7857(2) 0.70831(14) 0.41951(13) 0.0192(7) Uani 1 1 d . . . . .
Al02 Al 0.25771(6) 0.61059(4) 0.35222(4) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.79046(16) 0.72836(10) 0.36225(11) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.8179(2) 0.68627(13) 0.31814(13) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.74506(16) 0.81277(11) 0.43846(11) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.83691(19) 0.62325(13) 0.33247(14) 0.0186(7) Uani 1 1 d . . . . .
H2 H 0.855565 0.594298 0.302400 0.022 Uiso 1 1 calc R U . . .
N3 N 0.79695(16) 0.77301(11) 0.25711(11) 0.0197(6) Uani 1 1 d . . . . .
C3 C 0.8290(2) 0.60239(14) 0.38965(15) 0.0248(8) Uani 1 1 d . . . . .
H3 H 0.841361 0.559058 0.399062 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8029(2) 0.64480(14) 0.43371(14) 0.0221(7) Uani 1 1 d . . . . .
H4 H 0.796669 0.630578 0.473358 0.027 Uiso 1 1 calc R U . . .
C22 C 0.7279(2) 0.87018(13) 0.47223(13) 0.0174(7) Uani 1 1 d . . . . .
C23 C 0.8077(2) 0.90799(14) 0.48612(13) 0.0213(7) Uani 1 1 d . . . . .
C24 C 0.7903(2) 0.96624(14) 0.51344(14) 0.0250(8) Uani 1 1 d . . . . .
H24 H 0.842393 0.993126 0.523195 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7544(2) 0.74329(14) 0.52649(14) 0.0299(8) Uani 1 1 d . . . . .
H9A H 0.702317 0.713262 0.533614 0.045 Uiso 1 1 calc R U . . .
H9B H 0.742191 0.782999 0.547935 0.045 Uiso 1 1 calc R U . . .
H9C H 0.814341 0.724642 0.540313 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7887(2) 0.80861(13) 0.20271(13) 0.0215(7) Uani 1 1 d . . . . .
C14 C 0.6874(2) 0.85297(15) 0.12858(14) 0.0274(8) Uani 1 1 d . . . . .
H14 H 0.626926 0.856543 0.110046 0.033 Uiso 1 1 calc R U . . .
C18 C 1.0415(2) 0.82504(16) 0.16207(17) 0.0408(9) Uani 1 1 d . . . . .
H18A H 1.022241 0.789241 0.136945 0.061 Uiso 1 1 calc R U . . .
H18B H 1.102503 0.815264 0.181022 0.061 Uiso 1 1 calc R U . . .
H18C H 1.048055 0.863491 0.137859 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4860(3) 0.83621(18) 0.52676(17) 0.0494(11) Uani 1 1 d . . . . .
H33A H 0.457388 0.876985 0.538046 0.074 Uiso 1 1 calc R U . . .
H33B H 0.524489 0.819914 0.559609 0.074 Uiso 1 1 calc R U . . .
H33C H 0.435636 0.805546 0.517330 0.074 Uiso 1 1 calc R U . . .
C17 C 0.9914(2) 0.89412(15) 0.24759(16) 0.0361(9) Uani 1 1 d . . . . .
H17A H 0.995129 0.932122 0.222555 0.054 Uiso 1 1 calc R U . . .
H17B H 1.052907 0.886980 0.266909 0.054 Uiso 1 1 calc R U . . .
H17C H 0.942276 0.900301 0.277668 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4923(2) 0.87301(17) 0.42075(16) 0.0425(10) Uani 1 1 d . . . . .
H32A H 0.532571 0.875009 0.385548 0.064 Uiso 1 1 calc R U . . .
H32B H 0.470185 0.915935 0.430762 0.064 Uiso 1 1 calc R U . . .
H32C H 0.437426 0.845506 0.412837 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9661(2) 0.83618(14) 0.20947(14) 0.0261(8) Uani 1 1 d . . . . .
H16 H 0.965277 0.797929 0.235803 0.031 Uiso 1 1 calc R U . . .
C31 C 0.5495(2) 0.84590(15) 0.47230(15) 0.0281(8) Uani 1 1 d . . . . .
H31 H 0.573979 0.803164 0.460083 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6992(2) 0.81143(14) 0.17531(14) 0.0239(7) Uani 1 1 d . . . . .
C13 C 0.7632(2) 0.88977(15) 0.10822(15) 0.0324(8) Uani 1 1 d . . . . .
H13 H 0.753946 0.918913 0.076610 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6993(2) 0.98579(14) 0.52666(14) 0.0289(8) Uani 1 1 d . . . . .
H25 H 0.689201 1.026064 0.544731 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8517(2) 0.88358(14) 0.13429(15) 0.0308(8) Uani 1 1 d . . . . .
H12 H 0.903421 0.907673 0.119251 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9651(2) 0.87881(15) 0.53054(15) 0.0327(9) Uani 1 1 d . . . . .
H30A H 1.030370 0.866197 0.521089 0.049 Uiso 1 1 calc R U . . .
H30B H 0.935192 0.845625 0.554619 0.049 Uiso 1 1 calc R U . . .
H30C H 0.965945 0.918995 0.552567 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5842(3) 0.72696(17) 0.14305(17) 0.0473(11) Uani 1 1 d . . . . .
H20A H 0.556265 0.753710 0.112037 0.071 Uiso 1 1 calc R U . . .
H20B H 0.536675 0.696227 0.156820 0.071 Uiso 1 1 calc R U . . .
H20C H 0.639173 0.704060 0.127197 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5328(2) 0.80718(16) 0.21950(17) 0.0427(10) Uani 1 1 d . . . . .
H21A H 0.505447 0.833659 0.188103 0.064 Uiso 1 1 calc R U . . .
H21B H 0.555252 0.834512 0.251761 0.064 Uiso 1 1 calc R U . . .
H21C H 0.484255 0.777889 0.234434 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8217(2) 0.71284(14) 0.25993(13) 0.0198(7) Uani 1 1 d . . . . .
C7 C 0.8524(2) 0.67466(14) 0.20802(14) 0.0287(8) Uani 1 1 d . . . . .
H7A H 0.845561 0.700255 0.172042 0.043 Uiso 1 1 calc R U . . .
H7B H 0.812676 0.636431 0.204812 0.043 Uiso 1 1 calc R U . . .
H7C H 0.919031 0.662130 0.212985 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7609(2) 0.75681(14) 0.46251(13) 0.0182(7) Uani 1 1 d . . . . .
C29 C 0.9577(2) 0.93445(15) 0.43136(15) 0.0308(8) Uani 1 1 d . . . . .
H29A H 0.921188 0.937468 0.394538 0.046 Uiso 1 1 calc R U . . .
H29B H 1.022096 0.919277 0.422712 0.046 Uiso 1 1 calc R U . . .
H29C H 0.961259 0.976531 0.449991 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6160(2) 0.76906(15) 0.19493(14) 0.0266(8) Uani 1 1 d . . . . .
H19 H 0.639777 0.740404 0.227036 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6221(2) 0.94674(14) 0.51364(14) 0.0241(7) Uani 1 1 d . . . . .
H26 H 0.559785 0.960323 0.523616 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8671(2) 0.84292(14) 0.18208(14) 0.0220(7) Uani 1 1 d . . . . .
C27 C 0.6350(2) 0.88792(14) 0.48615(13) 0.0200(7) Uani 1 1 d . . . . .
C28 C 0.9086(2) 0.88753(14) 0.47345(13) 0.0223(7) Uani 1 1 d . . . . .
H28 H 0.905703 0.845234 0.453189 0.027 Uiso 1 1 calc R U . . .
O1_1 O 0.2284(5) 0.6032(3) 0.27770(19) 0.0237(12) Uani 0.841(3) 1 d D U P A 1
C1_1 C 0.2558(3) 0.6135(2) 0.2217(2) 0.0231(9) Uani 0.841(3) 1 d D U P A 1
C2_1 C 0.3267(3) 0.6712(2) 0.21831(19) 0.0383(11) Uani 0.841(3) 1 d D U P A 1
F1_1 F 0.41488(18) 0.65350(14) 0.23419(12) 0.0453(8) Uani 0.841(3) 1 d D U P A
1
F2_1 F 0.3321(5) 0.6956(3) 0.1648(3) 0.0495(13) Uani 0.841(3) 1 d D U P A 1
F3_1 F 0.2997(4) 0.7177(3) 0.2552(3) 0.0522(11) Uani 0.841(3) 1 d D U P A 1
C3_1 C 0.1658(3) 0.6299(2) 0.1853(2) 0.0351(11) Uani 0.841(3) 1 d D U P A 1
F4_1 F 0.0960(2) 0.58947(14) 0.19743(15) 0.0441(8) Uani 0.841(3) 1 d D U P A 1
F5_1 F 0.13529(18) 0.68800(12) 0.19608(11) 0.0468(8) Uani 0.841(3) 1 d D U P A
1
F6_1 F 0.1837(4) 0.62601(19) 0.12609(18) 0.0486(11) Uani 0.841(3) 1 d D U P A 1
C4_1 C 0.3067(3) 0.5534(2) 0.19671(19) 0.0373(11) Uani 0.841(3) 1 d D U P A 1
F7_1 F 0.24156(18) 0.50906(11) 0.18276(11) 0.0488(8) Uani 0.841(3) 1 d D U P A
1
F8_1 F 0.3562(4) 0.56531(19) 0.14839(16) 0.0501(11) Uani 0.841(3) 1 d D U P A 1
F9_1 F 0.3650(3) 0.52866(18) 0.2380(2) 0.0437(11) Uani 0.841(3) 1 d D U P A 1
O1_2 O 0.37906(13) 0.60484(9) 0.36139(9) 0.0231(5) Uani 1 1 d D U . . .
C1_2 C 0.4562(2) 0.61349(13) 0.39607(13) 0.0224(7) Uani 1 1 d D U . . .
C2_2 C 0.5146(2) 0.67132(16) 0.37404(17) 0.0400(9) Uani 1 1 d D U . . .
F1_2 F 0.56466(14) 0.65697(10) 0.32633(10) 0.0513(6) Uani 1 1 d D U . . .
F2_2 F 0.57673(13) 0.69147(9) 0.41561(10) 0.0534(6) Uani 1 1 d D U . . .
F3_2 F 0.45838(14) 0.71986(9) 0.36131(10) 0.0517(6) Uani 1 1 d D U . . .
C3_2 C 0.4266(2) 0.62502(19) 0.46154(16) 0.0432(10) Uani 1 1 d D U . . .
F4_2 F 0.35485(15) 0.58689(11) 0.47610(9) 0.0583(6) Uani 1 1 d D U . . .
F5_2 F 0.39772(14) 0.68484(10) 0.46950(9) 0.0557(6) Uani 1 1 d D U . . .
F6_2 F 0.49749(15) 0.61398(11) 0.49992(9) 0.0547(6) Uani 1 1 d D U . . .
C4_2 C 0.5180(2) 0.55263(16) 0.39346(16) 0.0340(8) Uani 1 1 d D U . . .
F7_2 F 0.47739(15) 0.50509(9) 0.42262(10) 0.0533(6) Uani 1 1 d D U . . .
F8_2 F 0.60560(13) 0.56078(9) 0.41522(10) 0.0466(6) Uani 1 1 d D U . . .
F9_2 F 0.52766(14) 0.53352(9) 0.33753(10) 0.0461(6) Uani 1 1 d D U . . .
O1_3 O 0.19786(14) 0.54989(10) 0.38802(10) 0.0298(5) Uani 1 1 d D U . . .
C1_3 C 0.1563(2) 0.49249(14) 0.38465(14) 0.0272(8) Uani 1 1 d D U . . .
C2_3 C 0.1014(2) 0.48103(16) 0.44204(16) 0.0367(9) Uani 1 1 d D U . . .
F1_3 F 0.02114(13) 0.51601(9) 0.44214(9) 0.0456(5) Uani 1 1 d D U . . .
F2_3 F 0.07491(14) 0.42010(9) 0.44931(10) 0.0511(6) Uani 1 1 d D U . . .
F3_3 F 0.15312(14) 0.49654(10) 0.48910(9) 0.0458(5) Uani 1 1 d D U . . .
C3_3 C 0.2318(3) 0.43931(16) 0.37569(17) 0.0399(9) Uani 1 1 d D U . . .
F4_3 F 0.29590(14) 0.45645(9) 0.33610(9) 0.0475(6) Uani 1 1 d D U . . .
F5_3 F 0.27871(14) 0.42849(10) 0.42613(10) 0.0526(6) Uani 1 1 d D U . . .
F6_3 F 0.19330(16) 0.38408(9) 0.35870(11) 0.0608(7) Uani 1 1 d D U . . .
C4_3 C 0.0836(3) 0.48998(16) 0.33157(16) 0.0368(9) Uani 1 1 d D U . . .
F7_3 F 0.12689(14) 0.47772(9) 0.28031(9) 0.0447(5) Uani 1 1 d D U . . .
F8_3 F 0.01667(14) 0.44638(9) 0.33933(10) 0.0516(6) Uani 1 1 d D U . . .
F9_3 F 0.03970(13) 0.54611(9) 0.32568(9) 0.0391(5) Uani 1 1 d D U . . .
O1_4 O 0.22383(14) 0.68214(9) 0.38373(10) 0.0283(5) Uani 1 1 d D U . . .
C1_4 C 0.1549(2) 0.72280(15) 0.40173(15) 0.0324(8) Uani 1 1 d D U . . .
C2_4 C 0.2037(3) 0.78246(19) 0.4266(2) 0.0681(14) Uani 1 1 d D U . . .
F1_4 F 0.24092(18) 0.77237(13) 0.47902(14) 0.1029(12) Uani 1 1 d D U . . .
F2_4 F 0.14402(15) 0.83189(10) 0.43098(14) 0.0852(10) Uani 1 1 d D U . . .
F3_4 F 0.27407(16) 0.80036(11) 0.39050(16) 0.0950(11) Uani 1 1 d D U . . .
C3_4 C 0.0877(2) 0.74020(18) 0.34990(18) 0.0456(10) Uani 1 1 d D U . . .
F4_4 F 0.06205(14) 0.68889(10) 0.31968(9) 0.0493(6) Uani 1 1 d D U . . .
F5_4 F 0.13267(16) 0.77901(11) 0.31205(12) 0.0737(8) Uani 1 1 d D U . . .
F6_4 F 0.00885(13) 0.77016(10) 0.36802(10) 0.0508(6) Uani 1 1 d D U . . .
C4_4 C 0.0945(3) 0.69171(18) 0.45080(17) 0.0465(10) Uani 1 1 d D U . . .
F7_4 F 0.03182(15) 0.65047(10) 0.42872(10) 0.0538(6) Uani 1 1 d D U . . .
F8_4 F 0.04388(16) 0.73476(11) 0.48228(10) 0.0657(7) Uani 1 1 d D U . . .
F9_4 F 0.14808(17) 0.65998(13) 0.48935(10) 0.0745(8) Uani 1 1 d D U . . .
C1_5 C -0.3990(3) 0.55216(17) 0.18737(17) 0.0460(10) Uani 1 1 d D U . . .
H1A_5 H -0.406066 0.584838 0.217963 0.069 Uiso 1 1 calc R U . . .
H1B_5 H -0.445774 0.518277 0.193799 0.069 Uiso 1 1 calc R U . . .
H1C_5 H -0.409376 0.571328 0.148408 0.069 Uiso 1 1 calc R U . . .
C2_5 C -0.3009(2) 0.52471(14) 0.19035(16) 0.0324(8) Uani 1 1 d D U . . .
C3_5 C -0.2400(2) 0.52668(15) 0.14237(16) 0.0367(9) Uani 1 1 d D U . . .
H3_5 H -0.261683 0.544638 0.106247 0.044 Uiso 1 1 calc R U . . .
C4_5 C -0.1490(3) 0.50329(16) 0.14585(16) 0.0410(9) Uani 1 1 d D U . . .
H4_5 H -0.108534 0.505174 0.112357 0.049 Uiso 1 1 calc R U . . .
C5_5 C -0.1159(3) 0.47687(16) 0.19833(16) 0.0379(9) Uani 1 1 d D U . . .
H5_5 H -0.052780 0.461068 0.200973 0.045 Uiso 1 1 calc R U . . .
C6_5 C -0.1755(2) 0.47374(15) 0.24660(15) 0.0325(8) Uani 1 1 d D U . . .
H6_5 H -0.153618 0.455448 0.282532 0.039 Uiso 1 1 calc R U . . .
C7_5 C -0.2669(2) 0.49720(14) 0.24255(15) 0.0325(8) Uani 1 1 d D U . . .
H7_5 H -0.307535 0.494628 0.275903 0.039 Uiso 1 1 calc R U . . .
O1_6 O 0.237(3) 0.6165(17) 0.2813(10) 0.029(6) Uani 0.159(3) 1 d D U P A 2
C1_6 C 0.2566(11) 0.6251(7) 0.2237(10) 0.039(4) Uani 0.159(3) 1 d D U P A 2
C2_6 C 0.3460(11) 0.5863(8) 0.2060(8) 0.048(4) Uani 0.159(3) 1 d D U P A 2
F1_6 F 0.3407(16) 0.5267(9) 0.2258(11) 0.035(3) Uani 0.159(3) 1 d D U P A 2
F2_6 F 0.359(2) 0.5880(12) 0.1481(8) 0.061(5) Uani 0.159(3) 1 d D U P A 2
F3_6 F 0.4240(10) 0.6105(8) 0.2297(7) 0.065(4) Uani 0.159(3) 1 d D U P A 2
C3_6 C 0.2764(12) 0.6980(7) 0.2141(10) 0.054(4) Uani 0.159(3) 1 d D U P A 2
F4_6 F 0.1949(11) 0.7292(6) 0.2158(7) 0.065(5) Uani 0.159(3) 1 d D U P A 2
F5_6 F 0.327(2) 0.7192(15) 0.2609(14) 0.057(4) Uani 0.159(3) 1 d D U P A 2
F6_6 F 0.324(3) 0.7114(16) 0.1660(14) 0.053(5) Uani 0.159(3) 1 d D U P A 2
C4_6 C 0.1723(11) 0.6076(8) 0.1827(9) 0.045(4) Uani 0.159(3) 1 d D U P A 2
F7_6 F 0.0885(10) 0.6251(8) 0.2043(8) 0.052(4) Uani 0.159(3) 1 d D U P A 2
F8_6 F 0.183(3) 0.6402(13) 0.1317(10) 0.057(3) Uani 0.159(3) 1 d D U P A 2
F9_6 F 0.1647(11) 0.5457(6) 0.1705(5) 0.057(3) Uani 0.159(3) 1 d D U P A 2


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
Sb1 N1 2.096(2) . ?
Sb1 N3 2.233(3) . ?
Sb1 N2 2.233(3) . ?
C5 N1 1.365(4) . ?
C5 C4 1.392(4) . ?
C5 C8 1.452(4) . ?
Al02 O1_6 1.64(3) . ?
Al02 O1_2 1.723(2) . ?
Al02 O1_3 1.730(2) . ?
Al02 O1_4 1.730(2) . ?
Al02 O1_1 1.742(5) . ?
N1 C1 1.389(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.432(4) . ?
N2 C8 1.313(3) . ?
N2 C22 1.448(4) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
N3 C6 1.312(4) . ?
N3 C10 1.445(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C22 C27 1.397(4) . ?
C22 C23 1.409(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.511(4) . ?
C24 C25 1.378(4) . ?
C24 H24 0.9500 . ?
C9 C8 1.479(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(4) . ?
C10 C15 1.403(4) . ?
C14 C15 1.380(4) . ?
C14 C13 1.396(4) . ?
C14 H14 0.9500 . ?
C18 C16 1.529(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 C31 1.538(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 C16 1.532(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 C31 1.525(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 C11 1.529(4) . ?
C16 H16 1.0000 . ?
C31 C27 1.523(4) . ?
C31 H31 1.0000 . ?
C15 C19 1.536(4) . ?
C13 C12 1.382(4) . ?
C13 H13 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C12 C11 1.394(4) . ?
C12 H12 0.9500 . ?
C30 C28 1.526(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 C19 1.536(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C19 1.524(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 C7 1.487(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 C28 1.536(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19 1.0000 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C28 H28 1.0000 . ?
O1_1 C1_1 1.344(5) . ?
C1_1 C3_1 1.547(5) . ?
C1_1 C4_1 1.558(6) . ?
C1_1 C2_1 1.571(5) . ?
C2_1 F2_1 1.317(6) . ?
C2_1 F3_1 1.340(6) . ?
C2_1 F1_1 1.343(5) . ?
C3_1 F5_1 1.315(5) . ?
C3_1 F4_1 1.328(5) . ?
C3_1 F6_1 1.366(5) . ?
C4_1 F8_1 1.322(5) . ?
C4_1 F7_1 1.343(5) . ?
C4_1 F9_1 1.345(5) . ?
O1_2 C1_2 1.349(3) . ?
C1_2 C4_2 1.546(4) . ?
C1_2 C2_2 1.549(4) . ?
C1_2 C3_2 1.559(5) . ?
C2_2 F3_2 1.321(4) . ?
C2_2 F1_2 1.326(4) . ?
C2_2 F2_2 1.350(4) . ?
C3_2 F4_2 1.331(4) . ?
C3_2 F5_2 1.332(4) . ?
C3_2 F6_2 1.340(4) . ?
C4_2 F7_2 1.327(4) . ?
C4_2 F9_2 1.335(4) . ?
C4_2 F8_2 1.337(3) . ?
O1_3 C1_3 1.341(3) . ?
C1_3 C2_3 1.533(4) . ?
C1_3 C3_3 1.554(4) . ?
C1_3 C4_3 1.576(4) . ?
C2_3 F3_3 1.329(4) . ?
C2_3 F2_3 1.342(4) . ?
C2_3 F1_3 1.346(4) . ?
C3_3 F4_3 1.323(4) . ?
C3_3 F6_3 1.335(4) . ?
C3_3 F5_3 1.336(4) . ?
C4_3 F8_3 1.325(4) . ?
C4_3 F9_3 1.337(4) . ?
C4_3 F7_3 1.337(4) . ?
O1_4 C1_4 1.356(3) . ?
C1_4 C2_4 1.535(5) . ?
C1_4 C4_4 1.545(5) . ?
C1_4 C3_4 1.547(5) . ?
C2_4 F1_4 1.312(5) . ?
C2_4 F2_4 1.338(4) . ?
C2_4 F3_4 1.340(5) . ?
C3_4 F4_4 1.325(4) . ?
C3_4 F6_4 1.341(4) . ?
C3_4 F5_4 1.342(4) . ?
C4_4 F9_4 1.330(4) . ?
C4_4 F7_4 1.331(4) . ?
C4_4 F8_4 1.354(4) . ?
C1_5 C2_5 1.496(5) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.386(5) . ?
C2_5 C7_5 1.398(4) . ?
C3_5 C4_5 1.373(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.389(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.381(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.379(4) . ?
C6_5 H6_5 0.9500 . ?
C7_5 H7_5 0.9500 . ?
O1_6 C1_6 1.344(14) . ?
C1_6 C4_6 1.548(12) . ?
C1_6 C2_6 1.552(12) . ?
C1_6 C3_6 1.570(12) . ?
C2_6 F3_6 1.321(13) . ?
C2_6 F2_6 1.325(13) . ?
C2_6 F1_6 1.330(13) . ?
C3_6 F6_6 1.313(13) . ?
C3_6 F4_6 1.321(12) . ?
C3_6 F5_6 1.347(13) . ?
C4_6 F7_6 1.328(13) . ?
C4_6 F9_6 1.332(12) . ?
C4_6 F8_6 1.350(13) . ?

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
N1 Sb1 N3 72.43(9) . . ?
N1 Sb1 N2 72.28(9) . . ?
N3 Sb1 N2 144.64(9) . . ?
N1 C5 C4 120.4(3) . . ?
N1 C5 C8 115.7(3) . . ?
C4 C5 C8 123.9(3) . . ?
O1_6 Al02 O1_2 107.1(13) . . ?
O1_6 Al02 O1_3 115.6(12) . . ?
O1_2 Al02 O1_3 112.04(11) . . ?
O1_6 Al02 O1_4 106.9(13) . . ?
O1_2 Al02 O1_4 106.56(10) . . ?
O1_3 Al02 O1_4 108.13(12) . . ?
O1_2 Al02 O1_1 110.0(2) . . ?
O1_3 Al02 O1_1 105.9(2) . . ?
O1_4 Al02 O1_1 114.3(2) . . ?
C5 N1 C1 120.1(2) . . ?
C5 N1 Sb1 120.18(19) . . ?
C1 N1 Sb1 119.74(19) . . ?
C2 C1 N1 119.5(3) . . ?
C2 C1 C6 125.3(3) . . ?
N1 C1 C6 115.2(2) . . ?
C8 N2 C22 123.6(3) . . ?
C8 N2 Sb1 118.89(19) . . ?
C22 N2 Sb1 117.25(17) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C6 N3 C10 124.1(3) . . ?
C6 N3 Sb1 118.5(2) . . ?
C10 N3 Sb1 117.35(18) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C27 C22 C23 123.0(3) . . ?
C27 C22 N2 119.9(2) . . ?
C23 C22 N2 116.9(3) . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C28 120.0(3) . . ?
C22 C23 C28 123.0(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 122.5(3) . . ?
C11 C10 N3 119.3(3) . . ?
C15 C10 N3 117.9(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C16 C18 111.3(3) . . ?
C11 C16 C17 111.4(3) . . ?
C18 C16 C17 110.8(3) . . ?
C11 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C27 C31 C32 110.8(3) . . ?
C27 C31 C33 111.8(3) . . ?
C32 C31 C33 110.9(3) . . ?
C27 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C14 C15 C10 118.1(3) . . ?
C14 C15 C19 119.8(3) . . ?
C10 C15 C19 122.1(3) . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C6 C1 114.2(3) . . ?
N3 C6 C7 123.9(3) . . ?
C1 C6 C7 121.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C5 112.9(3) . . ?
N2 C8 C9 124.5(3) . . ?
C5 C8 C9 122.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C19 C20 111.0(3) . . ?
C21 C19 C15 112.8(3) . . ?
C20 C19 C15 109.5(3) . . ?
C21 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C15 C19 H19 107.8 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 C16 120.7(3) . . ?
C10 C11 C16 122.3(3) . . ?
C26 C27 C22 117.4(3) . . ?
C26 C27 C31 120.1(3) . . ?
C22 C27 C31 122.6(3) . . ?
C23 C28 C30 111.1(3) . . ?
C23 C28 C29 111.1(2) . . ?
C30 C28 C29 111.6(3) . . ?
C23 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C1_1 O1_1 Al02 146.4(5) . . ?
O1_1 C1_1 C3_1 107.6(4) . . ?
O1_1 C1_1 C4_1 110.2(4) . . ?
C3_1 C1_1 C4_1 111.4(3) . . ?
O1_1 C1_1 C2_1 110.6(4) . . ?
C3_1 C1_1 C2_1 108.7(3) . . ?
C4_1 C1_1 C2_1 108.3(3) . . ?
F2_1 C2_1 F3_1 107.9(4) . . ?
F2_1 C2_1 F1_1 107.3(4) . . ?
F3_1 C2_1 F1_1 107.4(4) . . ?
F2_1 C2_1 C1_1 112.5(4) . . ?
F3_1 C2_1 C1_1 110.5(4) . . ?
F1_1 C2_1 C1_1 111.1(3) . . ?
F5_1 C3_1 F4_1 108.2(4) . . ?
F5_1 C3_1 F6_1 107.5(4) . . ?
F4_1 C3_1 F6_1 107.7(4) . . ?
F5_1 C3_1 C1_1 112.0(3) . . ?
F4_1 C3_1 C1_1 110.5(4) . . ?
F6_1 C3_1 C1_1 110.8(4) . . ?
F8_1 C4_1 F7_1 107.3(4) . . ?
F8_1 C4_1 F9_1 109.0(4) . . ?
F7_1 C4_1 F9_1 108.1(4) . . ?
F8_1 C4_1 C1_1 113.0(4) . . ?
F7_1 C4_1 C1_1 109.4(3) . . ?
F9_1 C4_1 C1_1 109.9(4) . . ?
C1_2 O1_2 Al02 148.8(2) . . ?
O1_2 C1_2 C4_2 108.5(2) . . ?
O1_2 C1_2 C2_2 110.1(2) . . ?
C4_2 C1_2 C2_2 109.7(3) . . ?
O1_2 C1_2 C3_2 110.9(2) . . ?
C4_2 C1_2 C3_2 108.4(3) . . ?
C2_2 C1_2 C3_2 109.1(3) . . ?
F3_2 C2_2 F1_2 108.5(3) . . ?
F3_2 C2_2 F2_2 107.2(3) . . ?
F1_2 C2_2 F2_2 107.1(3) . . ?
F3_2 C2_2 C1_2 110.9(3) . . ?
F1_2 C2_2 C1_2 111.6(3) . . ?
F2_2 C2_2 C1_2 111.3(3) . . ?
F4_2 C3_2 F5_2 107.5(3) . . ?
F4_2 C3_2 F6_2 107.4(3) . . ?
F5_2 C3_2 F6_2 107.6(3) . . ?
F4_2 C3_2 C1_2 110.3(3) . . ?
F5_2 C3_2 C1_2 110.9(3) . . ?
F6_2 C3_2 C1_2 112.9(3) . . ?
F7_2 C4_2 F9_2 106.9(3) . . ?
F7_2 C4_2 F8_2 108.1(3) . . ?
F9_2 C4_2 F8_2 106.9(3) . . ?
F7_2 C4_2 C1_2 111.1(3) . . ?
F9_2 C4_2 C1_2 110.1(3) . . ?
F8_2 C4_2 C1_2 113.5(3) . . ?
C1_3 O1_3 Al02 147.9(2) . . ?
O1_3 C1_3 C2_3 108.3(3) . . ?
O1_3 C1_3 C3_3 110.8(3) . . ?
C2_3 C1_3 C3_3 110.1(3) . . ?
O1_3 C1_3 C4_3 110.8(2) . . ?
C2_3 C1_3 C4_3 108.3(3) . . ?
C3_3 C1_3 C4_3 108.6(3) . . ?
F3_3 C2_3 F2_3 106.7(3) . . ?
F3_3 C2_3 F1_3 108.8(3) . . ?
F2_3 C2_3 F1_3 106.6(3) . . ?
F3_3 C2_3 C1_3 111.4(3) . . ?
F2_3 C2_3 C1_3 113.2(3) . . ?
F1_3 C2_3 C1_3 109.9(3) . . ?
F4_3 C3_3 F6_3 108.5(3) . . ?
F4_3 C3_3 F5_3 106.8(3) . . ?
F6_3 C3_3 F5_3 107.3(3) . . ?
F4_3 C3_3 C1_3 111.1(3) . . ?
F6_3 C3_3 C1_3 112.6(3) . . ?
F5_3 C3_3 C1_3 110.3(3) . . ?
F8_3 C4_3 F9_3 107.1(3) . . ?
F8_3 C4_3 F7_3 107.9(3) . . ?
F9_3 C4_3 F7_3 107.1(3) . . ?
F8_3 C4_3 C1_3 112.4(3) . . ?
F9_3 C4_3 C1_3 110.2(3) . . ?
F7_3 C4_3 C1_3 111.9(3) . . ?
C1_4 O1_4 Al02 150.3(2) . . ?
O1_4 C1_4 C2_4 107.7(3) . . ?
O1_4 C1_4 C4_4 110.2(3) . . ?
C2_4 C1_4 C4_4 109.1(3) . . ?
O1_4 C1_4 C3_4 110.9(3) . . ?
C2_4 C1_4 C3_4 110.9(3) . . ?
C4_4 C1_4 C3_4 108.0(3) . . ?
F1_4 C2_4 F2_4 107.9(4) . . ?
F1_4 C2_4 F3_4 107.7(4) . . ?
F2_4 C2_4 F3_4 107.0(4) . . ?
F1_4 C2_4 C1_4 112.2(4) . . ?
F2_4 C2_4 C1_4 112.3(3) . . ?
F3_4 C2_4 C1_4 109.6(3) . . ?
F4_4 C3_4 F6_4 108.3(3) . . ?
F4_4 C3_4 F5_4 107.0(3) . . ?
F6_4 C3_4 F5_4 107.6(3) . . ?
F4_4 C3_4 C1_4 111.4(3) . . ?
F6_4 C3_4 C1_4 112.5(3) . . ?
F5_4 C3_4 C1_4 109.9(3) . . ?
F9_4 C4_4 F7_4 107.1(3) . . ?
F9_4 C4_4 F8_4 106.6(3) . . ?
F7_4 C4_4 F8_4 106.5(3) . . ?
F9_4 C4_4 C1_4 111.8(3) . . ?
F7_4 C4_4 C1_4 111.7(3) . . ?
F8_4 C4_4 C1_4 112.8(3) . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C3_5 C2_5 C7_5 117.6(3) . . ?
C3_5 C2_5 C1_5 121.7(3) . . ?
C7_5 C2_5 C1_5 120.7(3) . . ?
C4_5 C3_5 C2_5 121.5(3) . . ?
C4_5 C3_5 H3_5 119.2 . . ?
C2_5 C3_5 H3_5 119.2 . . ?
C3_5 C4_5 C5_5 120.1(4) . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C6_5 C5_5 C4_5 119.6(3) . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C7_5 C6_5 C5_5 119.9(3) . . ?
C7_5 C6_5 H6_5 120.1 . . ?
C5_5 C6_5 H6_5 120.1 . . ?
C6_5 C7_5 C2_5 121.3(3) . . ?
C6_5 C7_5 H7_5 119.3 . . ?
C2_5 C7_5 H7_5 119.3 . . ?
C1_6 O1_6 Al02 158(3) . . ?
O1_6 C1_6 C4_6 113.1(17) . . ?
O1_6 C1_6 C2_6 110.2(17) . . ?
C4_6 C1_6 C2_6 109.9(12) . . ?
O1_6 C1_6 C3_6 107.6(16) . . ?
C4_6 C1_6 C3_6 106.5(11) . . ?
C2_6 C1_6 C3_6 109.4(12) . . ?
F3_6 C2_6 F2_6 105.8(17) . . ?
F3_6 C2_6 F1_6 105.8(14) . . ?
F2_6 C2_6 F1_6 111.5(16) . . ?
F3_6 C2_6 C1_6 111.5(13) . . ?
F2_6 C2_6 C1_6 110.9(15) . . ?
F1_6 C2_6 C1_6 111.1(15) . . ?
F6_6 C3_6 F4_6 111.5(18) . . ?
F6_6 C3_6 F5_6 108.2(19) . . ?
F4_6 C3_6 F5_6 105.4(16) . . ?
F6_6 C3_6 C1_6 114.6(17) . . ?
F4_6 C3_6 C1_6 109.0(12) . . ?
F5_6 C3_6 C1_6 107.8(16) . . ?
F7_6 C4_6 F9_6 106.0(14) . . ?
F7_6 C4_6 F8_6 105.9(17) . . ?
F9_6 C4_6 F8_6 109.0(17) . . ?
F7_6 C4_6 C1_6 113.1(14) . . ?
F9_6 C4_6 C1_6 114.6(13) . . ?
F8_6 C4_6 C1_6 107.9(16) . . ?

####################################################################### 
# 
# 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_C2c_a
_database_code_depnum_ccdc_archive 'CCDC 2088456'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_vrf_PLAT308_C2c_a               
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Ga1 Check 
RESPONSE: Ga1 is bound by chelating dimpyr Ligand
;
_vrf_PLAT211_C2c_a               
;
PROBLEM: ADP of Atom C1_11     is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE: This is due to heavy disorder in the spectating counter ion
;
_audit_creation_method           
;
FinalCif V66 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C58 H49 Al F39 Ga N3 O4'
_chemical_formula_moiety         'C16 Al F36 O4, C33 H43 Ga N3, 1.5(C6 H4 F2)'
_chemical_formula_weight         1689.70
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   36.379(2)
_cell_length_b                   14.4021(7)
_cell_length_c                   27.8948(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.764(3)
_cell_angle_gamma                90
_cell_volume                     13573.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8010
_cell_measurement_theta_min      2.9975
_cell_measurement_theta_max      27.8525
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             6760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.335235
_exptl_absorpt_correction_T_max  0.745618
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            16250
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16250
_reflns_number_gt                14552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ShelXle (Hub̈schle 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+23.9526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16250
_refine_ls_number_parameters     1581
_refine_ls_number_restraints     11165
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      2.133
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.05527
_twin_individual_twin_matrix_12  -0.02594
_twin_individual_twin_matrix_13  -1.00696
_twin_individual_twin_matrix_21  0.99975
_twin_individual_twin_matrix_22  0.00197
_twin_individual_twin_matrix_23  -0.00813
_twin_individual_twin_matrix_31  0.02282
_twin_individual_twin_matrix_32  -0.99245
_twin_individual_twin_matrix_33  0.01513

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'
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'
Ga Ga 0.2307 1.6083 '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'

_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_
_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
Ga1 Ga 0.69329(2) 0.72419(2) 0.19247(2) 0.02599(6) Uani 1 1 d . . . . .
N1 N 0.66718(4) 0.59219(10) 0.15780(5) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.62841(5) 0.58952(12) 0.12878(6) 0.0203(3) Uani 1 1 d . . . . .
Al02 Al 0.61534(2) 0.58639(3) 0.40051(2) 0.01963(10) Uani 1 1 d . . . . .
C2 C 0.60784(5) 0.50598(12) 0.11699(6) 0.0235(3) Uani 1 1 d . . . . .
H2 H 0.580203 0.505072 0.097341 0.028 Uiso 1 1 calc R U . . .
N2 N 0.74289(4) 0.60859(10) 0.20977(6) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.62844(6) 0.42407(12) 0.13447(7) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.615068 0.366117 0.126459 0.033 Uiso 1 1 calc R U . . .
N3 N 0.63502(4) 0.74950(10) 0.11960(6) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.56660(5) 0.68917(13) 0.08228(7) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.558200 0.646890 0.052640 0.043 Uiso 1 1 calc R U . . .
H7B H 0.559614 0.753029 0.070217 0.043 Uiso 1 1 calc R U . . .
H7C H 0.553278 0.672256 0.105796 0.043 Uiso 1 1 calc R U . . .
C19 C 0.64990(6) 0.81344(13) 0.03284(8) 0.0327(4) Uani 1 1 d . . . . .
H19 H 0.639361 0.749285 0.032770 0.039 Uiso 1 1 calc R U . . .
C6 C 0.61043(5) 0.68203(12) 0.11004(6) 0.0215(3) Uani 1 1 d . . . . .
C5 C 0.68718(5) 0.51319(12) 0.17467(7) 0.0259(3) Uani 1 1 d . . . . .
C4 C 0.66846(6) 0.42702(12) 0.16356(8) 0.0292(4) Uani 1 1 d . . . . .
H4 H 0.682980 0.371433 0.175771 0.035 Uiso 1 1 calc R U . . .
C9A C 0.75323(12) 0.4437(3) 0.2377(3) 0.0420(15) Uani 0.625(16) 1 d . U P A 1
H9AA H 0.740319 0.422293 0.260946 0.063 Uiso 0.625(16) 1 calc R U P A 1
H9AB H 0.780348 0.463297 0.258107 0.063 Uiso 0.625(16) 1 calc R U P A 1
H9AC H 0.753845 0.392887 0.214642 0.063 Uiso 0.625(16) 1 calc R U P A 1
C9B C 0.7565(3) 0.4407(5) 0.2103(6) 0.053(3) Uani 0.375(16) 1 d . U P A 2
H9BA H 0.748513 0.390831 0.228357 0.079 Uiso 0.375(16) 1 calc R U P A 2
H9BB H 0.784141 0.457396 0.229837 0.079 Uiso 0.375(16) 1 calc R U P A 2
H9BC H 0.753687 0.419446 0.175780 0.079 Uiso 0.375(16) 1 calc R U P A 2
C8 C 0.73010(6) 0.52560(13) 0.20570(9) 0.0359(4) Uani 1 1 d . . . . .
C10 C 0.62259(5) 0.84275(12) 0.10324(7) 0.0235(3) Uani 1 1 d . . . . .
C12 C 0.59689(5) 0.99011(13) 0.11489(7) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.585640 1.029686 0.133044 0.035 Uiso 1 1 calc R U . . .
C11 C 0.60604(5) 0.89837(12) 0.13132(7) 0.0250(3) Uani 1 1 d . . . . .
C17 C 0.62608(7) 0.91424(17) 0.22711(8) 0.0389(5) Uani 1 1 d . . . . .
H17A H 0.621142 0.891054 0.257206 0.058 Uiso 1 1 calc R U . . .
H17B H 0.620785 0.981103 0.223423 0.058 Uiso 1 1 calc R U . . .
H17C H 0.653743 0.902654 0.231783 0.058 Uiso 1 1 calc R U . . .
C16 C 0.59892(5) 0.86423(13) 0.17869(7) 0.0275(3) Uani 1 1 d . . . . .
H16 H 0.605583 0.796611 0.182925 0.033 Uiso 1 1 calc R U . . .
C15 C 0.63043(5) 0.87605(12) 0.06069(7) 0.0263(3) Uani 1 1 d . . . . .
C14 C 0.62047(6) 0.96779(13) 0.04597(7) 0.0310(4) Uani 1 1 d . . . . .
H14 H 0.625109 0.992102 0.017057 0.037 Uiso 1 1 calc R U . . .
C13 C 0.60388(6) 1.02438(13) 0.07286(8) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.597306 1.086895 0.062281 0.038 Uiso 1 1 calc R U . . .
C18 C 0.55549(6) 0.87501(18) 0.17279(9) 0.0411(5) Uani 1 1 d . . . . .
H18A H 0.551376 0.844705 0.201858 0.062 Uiso 1 1 calc R U . . .
H18B H 0.538363 0.846078 0.140407 0.062 Uiso 1 1 calc R U . . .
H18C H 0.548997 0.941122 0.172335 0.062 Uiso 1 1 calc R U . . .
C20 C 0.64047(9) 0.84086(16) -0.02323(9) 0.0501(6) Uani 1 1 d . . . . .
H20A H 0.650737 0.793441 -0.040170 0.075 Uiso 1 1 calc R U . . .
H20B H 0.652868 0.900753 -0.024479 0.075 Uiso 1 1 calc R U . . .
H20C H 0.611731 0.846038 -0.041089 0.075 Uiso 1 1 calc R U . . .
C29 C 0.81371(11) 0.5539(3) 0.14258(14) 0.0814(11) Uani 1 1 d . . . . .
H29A H 0.807121 0.499740 0.159085 0.122 Uiso 1 1 calc R U . . .
H29B H 0.842487 0.562280 0.155843 0.122 Uiso 1 1 calc R U . . .
H29C H 0.803961 0.544333 0.105149 0.122 Uiso 1 1 calc R U . . .
C28 C 0.79439(6) 0.63992(15) 0.15445(9) 0.0359(4) Uani 1 1 d . . . . .
H28 H 0.765158 0.629123 0.140836 0.043 Uiso 1 1 calc R U . . .
C21 C 0.69467(7) 0.80958(18) 0.06272(10) 0.0477(6) Uani 1 1 d . . . . .
H21A H 0.706466 0.763821 0.046701 0.071 Uiso 1 1 calc R U . . .
H21B H 0.700009 0.791628 0.098570 0.071 Uiso 1 1 calc R U . . .
H21C H 0.706203 0.870828 0.062030 0.071 Uiso 1 1 calc R U . . .
C30 C 0.80216(10) 0.7246(2) 0.12689(11) 0.0621(8) Uani 1 1 d . . . . .
H30A H 0.789761 0.779351 0.135414 0.093 Uiso 1 1 calc R U . . .
H30B H 0.790958 0.714286 0.089508 0.093 Uiso 1 1 calc R U . . .
H30C H 0.830754 0.734783 0.138011 0.093 Uiso 1 1 calc R U . . .
C31 C 0.76911(6) 0.62336(16) 0.32342(8) 0.0371(4) Uani 1 1 d . . . . .
H31 H 0.742776 0.604003 0.297712 0.045 Uiso 1 1 calc R U . . .
C32 C 0.76207(12) 0.7077(2) 0.35143(13) 0.0738(10) Uani 1 1 d . . . . .
H32A H 0.749973 0.757181 0.326452 0.111 Uiso 1 1 calc R U . . .
H32B H 0.787365 0.729390 0.376696 0.111 Uiso 1 1 calc R U . . .
H32C H 0.744323 0.690917 0.369262 0.111 Uiso 1 1 calc R U . . .
C33 C 0.78487(10) 0.5424(3) 0.36045(19) 0.1034(17) Uani 1 1 d . . . . .
H33A H 0.788277 0.488142 0.341320 0.155 Uiso 1 1 calc R U . . .
H33B H 0.766051 0.527569 0.376966 0.155 Uiso 1 1 calc R U . . .
H33C H 0.810423 0.559434 0.386915 0.155 Uiso 1 1 calc R U . . .
C27 C 0.79551(5) 0.64464(13) 0.29330(8) 0.0304(4) Uani 1 1 d . . . . .
C26 C 0.83404(6) 0.67596(14) 0.31964(8) 0.0351(4) Uani 1 1 d . . . . .
H26 H 0.843294 0.683650 0.356032 0.042 Uiso 1 1 calc R U . . .
C25 C 0.85904(6) 0.69605(14) 0.29390(9) 0.0366(4) Uani 1 1 d . . . . .
H25 H 0.885184 0.717342 0.312585 0.044 Uiso 1 1 calc R U . . .
C24 C 0.84599(6) 0.68515(14) 0.24092(9) 0.0351(4) Uani 1 1 d . . . . .
H24 H 0.863406 0.699199 0.223605 0.042 Uiso 1 1 calc R U . . .
C23 C 0.80787(5) 0.65404(13) 0.21243(8) 0.0296(4) Uani 1 1 d . . . . .
C22 C 0.78321(5) 0.63367(12) 0.23963(7) 0.0264(3) Uani 1 1 d . . . . .
O1_1 O 0.5820(4) 0.5367(10) 0.4244(6) 0.0238(15) Uani 0.547(4) 1 d D U P B 1
C1_1 C 0.5501(2) 0.4820(5) 0.4126(3) 0.0251(15) Uani 0.547(4) 1 d D U P B 1
C2_1 C 0.5318(3) 0.4987(7) 0.4542(4) 0.0299(6) Uani 0.547(4) 1 d D U P B 1
F1_1 F 0.50511(12) 0.5659(3) 0.4363(2) 0.0505(11) Uani 0.547(4) 1 d D U P B 1
F2_1 F 0.5124(3) 0.4260(7) 0.4634(5) 0.0416(16) Uani 0.547(4) 1 d D U P B 1
F3_1 F 0.5574(3) 0.5272(6) 0.4993(3) 0.0474(16) Uani 0.547(4) 1 d D U P B 1
C3_1 C 0.56007(15) 0.3783(4) 0.4131(2) 0.0387(11) Uani 0.547(4) 1 d D U P B 1
F4_1 F 0.59991(14) 0.3714(3) 0.4100(2) 0.0691(13) Uani 0.547(4) 1 d D U P B 1
F5_1 F 0.57833(11) 0.3473(2) 0.46159(16) 0.0482(8) Uani 0.547(4) 1 d D U P B 1
F6_1 F 0.52792(12) 0.3263(2) 0.39180(15) 0.0576(9) Uani 0.547(4) 1 d D U P B 1
C4_1 C 0.51796(14) 0.5073(4) 0.3579(2) 0.0375(12) Uani 0.547(4) 1 d D U P B 1
F7_1 F 0.53254(18) 0.4288(4) 0.33097(18) 0.0891(18) Uani 0.547(4) 1 d D U P B 1
F8_1 F 0.48166(7) 0.4838(3) 0.35761(10) 0.0492(9) Uani 0.547(4) 1 d D U P B 1
F9_1 F 0.51786(10) 0.5998(3) 0.35170(12) 0.0453(8) Uani 0.547(4) 1 d D U P B 1
O1_2 O 0.66183(7) 0.5877(2) 0.44438(9) 0.0238(5) Uani 0.554(4) 1 d D U P B 1
C1_2 C 0.6909(2) 0.5414(4) 0.4826(3) 0.0230(14) Uani 0.554(4) 1 d D U P B 1
C2_2 C 0.72856(18) 0.6052(5) 0.4977(3) 0.0457(15) Uani 0.554(4) 1 d D U P B 1
F1_2 F 0.72553(13) 0.6734(3) 0.52895(13) 0.0703(11) Uani 0.554(4) 1 d D U P B 1
F2_2 F 0.76160(9) 0.5560(3) 0.52455(14) 0.0647(11) Uani 0.554(4) 1 d D U P B 1
F3_2 F 0.72010(17) 0.6536(6) 0.4500(2) 0.0805(18) Uani 0.554(4) 1 d D U P B 1
C3_2 C 0.70027(13) 0.4479(3) 0.46182(18) 0.0389(9) Uani 0.554(4) 1 d D U P B 1
F4_2 F 0.66714(8) 0.40346(17) 0.43493(12) 0.0527(8) Uani 0.554(4) 1 d D U P B 1
F5_2 F 0.71952(11) 0.4596(3) 0.43014(14) 0.0521(8) Uani 0.554(4) 1 d D U P B 1
F6_2 F 0.72247(9) 0.3917(2) 0.49988(13) 0.0563(9) Uani 0.554(4) 1 d D U P B 1
C4_2 C 0.6827(3) 0.5220(6) 0.5329(3) 0.0404(17) Uani 0.554(4) 1 d D U P B 1
F7_2 F 0.67105(17) 0.4346(3) 0.53590(17) 0.0828(13) Uani 0.554(4) 1 d D U P B 1
F8_2 F 0.7135(2) 0.5370(4) 0.5775(3) 0.0563(15) Uani 0.554(4) 1 d D U P B 1
F9_2 F 0.65295(18) 0.5762(6) 0.5321(3) 0.0602(17) Uani 0.554(4) 1 d D U P B 1
O1_3 O 0.60875(13) 0.5347(2) 0.34163(14) 0.0258(7) Uani 0.856(3) 1 d D U P B 1
C1_3 C 0.61443(8) 0.5354(2) 0.29661(11) 0.0255(6) Uani 0.856(3) 1 d D U P B 1
C2_3 C 0.60126(8) 0.43904(17) 0.27095(9) 0.0360(5) Uani 0.856(3) 1 d D U P B 1
F1_3 F 0.56297(11) 0.43057(17) 0.25101(15) 0.0448(6) Uani 0.856(3) 1 d D U P B
1
F2_3 F 0.61449(7) 0.42337(13) 0.23272(8) 0.0604(6) Uani 0.856(3) 1 d D U P B 1
F3_3 F 0.61463(7) 0.37150(12) 0.30500(8) 0.0513(5) Uani 0.856(3) 1 d D U P B 1
C3_3 C 0.65857(8) 0.5514(2) 0.30589(11) 0.0512(8) Uani 0.856(3) 1 d D U P B 1
F4_3 F 0.67369(7) 0.6180(2) 0.33992(8) 0.0657(7) Uani 0.856(3) 1 d D U P B 1
F5_3 F 0.67974(7) 0.4718(2) 0.32383(13) 0.0835(8) Uani 0.856(3) 1 d D U P B 1
F6_3 F 0.66372(10) 0.5764(2) 0.26212(13) 0.0705(9) Uani 0.856(3) 1 d D U P B 1
C4_3 C 0.58902(8) 0.61204(17) 0.25998(9) 0.0366(5) Uani 0.856(3) 1 d D U P B 1
F7_3 F 0.60553(12) 0.6955(3) 0.27424(17) 0.0600(9) Uani 0.856(3) 1 d D U P B 1
F8_3 F 0.58522(7) 0.59878(15) 0.21086(7) 0.0521(5) Uani 0.856(3) 1 d D U P B 1
F9_3 F 0.55343(7) 0.61627(16) 0.26147(10) 0.0517(6) Uani 0.856(3) 1 d D U P B 1
O1_4 O 0.61850(13) 0.7023(2) 0.4080(2) 0.0383(9) Uani 0.462(4) 1 d D U P B 1
C1_4 C 0.5998(2) 0.7835(6) 0.4058(4) 0.0362(19) Uani 0.462(4) 1 d D U P B 1
C2_4 C 0.5772(3) 0.7851(7) 0.4426(3) 0.0334(16) Uani 0.462(4) 1 d D U P B 1
F1_4 F 0.5386(2) 0.7621(7) 0.4134(3) 0.075(2) Uani 0.462(4) 1 d D U P B 1
F2_4 F 0.5786(7) 0.8623(10) 0.4683(8) 0.060(2) Uani 0.462(4) 1 d D U P B 1
F3_4 F 0.59487(19) 0.7164(3) 0.47394(17) 0.0379(9) Uani 0.462(4) 1 d D U P B 1
C3_4 C 0.6296(2) 0.8614(4) 0.4164(3) 0.063(2) Uani 0.462(4) 1 d D U P B 1
F4_4 F 0.6553(2) 0.8497(4) 0.3960(4) 0.0987(18) Uani 0.462(4) 1 d D U P B 1
F5_4 F 0.65310(15) 0.8609(5) 0.4702(3) 0.113(2) Uani 0.462(4) 1 d D U P B 1
F6_4 F 0.61422(15) 0.9463(2) 0.4087(2) 0.0605(11) Uani 0.462(4) 1 d D U P B 1
C4_4 C 0.5656(2) 0.8038(5) 0.3537(3) 0.0658(16) Uani 0.462(4) 1 d D U P B 1
F7_4 F 0.5801(2) 0.8353(5) 0.3175(2) 0.0870(16) Uani 0.462(4) 1 d D U P B 1
F8_4 F 0.54172(11) 0.8692(3) 0.35920(16) 0.0627(11) Uani 0.462(4) 1 d D U P B 1
F9_4 F 0.54706(13) 0.7283(3) 0.33587(14) 0.0702(13) Uani 0.462(4) 1 d D U P B 1
C1_5 C 0.5307(4) 1.0829(8) 0.2645(8) 0.066(3) Uani 0.5 1 d D U P C -1
C2_5 C 0.5315(4) 1.1787(8) 0.2639(7) 0.064(3) Uani 0.5 1 d D U P C -1
C3_5 C 0.4978(5) 1.2298(4) 0.2437(10) 0.064(4) Uani 0.5 1 d D U P C -1
H3_5 H 0.498822 1.295742 0.243527 0.077 Uiso 0.5 1 calc R U P C -1
C4_5 C 0.4625(4) 1.1846(10) 0.2237(8) 0.072(4) Uani 0.5 1 d D U P C -1
H4_5 H 0.438582 1.218760 0.209004 0.086 Uiso 0.5 1 calc R U P C -1
C5_5 C 0.4616(4) 1.0895(10) 0.2248(8) 0.074(4) Uani 0.5 1 d D U P C -1
H5_5 H 0.436868 1.058480 0.210674 0.089 Uiso 0.5 1 calc R U P C -1
C6_5 C 0.4957(5) 1.0375(4) 0.2460(16) 0.068(3) Uani 0.5 1 d D U P C -1
H6_5 H 0.494586 0.971723 0.247571 0.082 Uiso 0.5 1 calc R U P C -1
F1_5 F 0.56372(15) 1.0377(3) 0.2858(2) 0.1008(15) Uani 0.5 1 d D U P C -1
F2_5 F 0.56546(15) 1.2195(3) 0.2839(3) 0.1058(17) Uani 0.5 1 d D U P C -1
C1_6 C 0.4703(2) 0.2058(5) 0.3997(4) 0.0315(19) Uani 0.310(5) 1 d D U P D 1
C2_6 C 0.4776(4) 0.1954(7) 0.4504(5) 0.052(3) Uani 0.310(5) 1 d D U P D 1
C3_6 C 0.5014(5) 0.1283(10) 0.4808(5) 0.080(3) Uani 0.310(5) 1 d D U P D 1
H3_6 H 0.506190 0.123891 0.516546 0.096 Uiso 0.310(5) 1 calc R U P D 1
C4_6 C 0.5180(4) 0.0678(10) 0.4569(6) 0.070(3) Uani 0.310(5) 1 d D U P D 1
H4_6 H 0.534120 0.018061 0.475613 0.085 Uiso 0.310(5) 1 calc R U P D 1
C5_6 C 0.5111(4) 0.0797(9) 0.4058(6) 0.056(3) Uani 0.310(5) 1 d D U P D 1
H5_6 H 0.523474 0.038335 0.389859 0.067 Uiso 0.310(5) 1 calc R U P D 1
C6_6 C 0.4879(4) 0.1470(8) 0.3769(4) 0.042(2) Uani 0.310(5) 1 d D U P D 1
H6_6 H 0.483832 0.153139 0.341397 0.051 Uiso 0.310(5) 1 calc R U P D 1
F1_6 F 0.44738(16) 0.2717(4) 0.3713(5) 0.111(5) Uani 0.310(5) 1 d D U P D 1
F2_6 F 0.4637(4) 0.2506(7) 0.4756(5) 0.194(7) Uani 0.310(5) 1 d D U P D 1
O1_7 O 0.66100(9) 0.5383(3) 0.44211(12) 0.0279(7) Uani 0.446(4) 1 d D U P B 2
C1_7 C 0.6940(3) 0.5356(6) 0.4845(4) 0.032(2) Uani 0.446(4) 1 d D U P B 2
C2_7 C 0.7190(2) 0.4508(5) 0.4804(3) 0.0578(16) Uani 0.446(4) 1 d D U P B 2
F1_7 F 0.69681(15) 0.3775(3) 0.46187(17) 0.0788(15) Uani 0.446(4) 1 d D U P B 2
F2_7 F 0.74727(14) 0.4281(3) 0.52507(16) 0.0758(14) Uani 0.446(4) 1 d D U P B 2
F3_7 F 0.73706(17) 0.4761(5) 0.4477(2) 0.0855(18) Uani 0.446(4) 1 d D U P B 2
C3_7 C 0.7177(2) 0.6262(6) 0.4928(4) 0.051(2) Uani 0.446(4) 1 d D U P B 2
F4_7 F 0.70148(15) 0.6930(3) 0.51063(17) 0.0672(12) Uani 0.446(4) 1 d D U P B 2
F5_7 F 0.73430(14) 0.6390(6) 0.4575(3) 0.0528(13) Uani 0.446(4) 1 d D U P B 2
F6_7 F 0.75548(13) 0.6153(4) 0.52516(18) 0.0664(13) Uani 0.446(4) 1 d D U P B 2
C4_7 C 0.6789(3) 0.5222(8) 0.5290(4) 0.050(3) Uani 0.446(4) 1 d D U P B 2
F7_7 F 0.6634(2) 0.5992(7) 0.5401(5) 0.061(2) Uani 0.446(4) 1 d D U P B 2
F8_7 F 0.7103(3) 0.5006(5) 0.5712(3) 0.0552(17) Uani 0.446(4) 1 d D U P B 2
F9_7 F 0.65331(10) 0.4523(3) 0.51887(17) 0.0515(10) Uani 0.446(4) 1 d D U P B 2
O1_8 O 0.60171(10) 0.70291(18) 0.38167(11) 0.0236(6) Uani 0.538(4) 1 d D U P B
2
C1_8 C 0.5992(2) 0.7893(5) 0.4016(3) 0.0408(18) Uani 0.538(4) 1 d D U P B 2
C2_8 C 0.5725(2) 0.8498(4) 0.3537(2) 0.0676(16) Uani 0.538(4) 1 d D U P B 2
F1_8 F 0.54065(12) 0.8003(3) 0.32424(12) 0.0722(12) Uani 0.538(4) 1 d D U P B 2
F2_8 F 0.55969(17) 0.9258(3) 0.36913(15) 0.0839(16) Uani 0.538(4) 1 d D U P B 2
F3_8 F 0.5977(2) 0.8757(3) 0.3294(2) 0.0960(18) Uani 0.538(4) 1 d D U P B 2
C3_8 C 0.6409(2) 0.8341(4) 0.4226(3) 0.0685(18) Uani 0.538(4) 1 d D U P B 2
F4_8 F 0.66030(11) 0.7998(3) 0.47114(18) 0.0807(12) Uani 0.538(4) 1 d D U P B 2
F5_8 F 0.6621(2) 0.8147(4) 0.3949(3) 0.0931(17) Uani 0.538(4) 1 d D U P B 2
F6_8 F 0.63848(18) 0.9271(3) 0.4270(2) 0.0805(14) Uani 0.538(4) 1 d D U P B 2
C4_8 C 0.5841(3) 0.7829(8) 0.4460(4) 0.058(2) Uani 0.538(4) 1 d D U P B 2
F7_8 F 0.6028(2) 0.7348(5) 0.4894(2) 0.0769(17) Uani 0.538(4) 1 d D U P B 2
F8_8 F 0.5818(6) 0.8684(9) 0.4644(7) 0.065(2) Uani 0.538(4) 1 d D U P B 2
F9_8 F 0.54596(18) 0.7485(5) 0.4294(2) 0.0700(18) Uani 0.538(4) 1 d D U P B 2
O1_9 O 0.5799(5) 0.5406(12) 0.4187(8) 0.032(3) Uani 0.453(4) 1 d D U P B 2
C1_9 C 0.5525(3) 0.4753(7) 0.4171(3) 0.0246(18) Uani 0.453(4) 1 d D U P B 2
C2_9 C 0.5205(2) 0.4676(6) 0.3633(3) 0.055(2) Uani 0.453(4) 1 d D U P B 2
F1_9 F 0.50988(14) 0.5521(5) 0.34191(18) 0.0655(14) Uani 0.453(4) 1 d D U P B 2
F2_9 F 0.48881(12) 0.4197(4) 0.36121(14) 0.0643(14) Uani 0.453(4) 1 d D U P B 2
F3_9 F 0.52373(15) 0.4677(4) 0.31894(16) 0.0479(11) Uani 0.453(4) 1 d D U P B 2
C3_9 C 0.5746(2) 0.3812(4) 0.4338(3) 0.0422(14) Uani 0.453(4) 1 d D U P B 2
F4_9 F 0.59366(12) 0.3798(3) 0.48488(19) 0.0554(11) Uani 0.453(4) 1 d D U P B 2
F5_9 F 0.58233(12) 0.3607(3) 0.38663(16) 0.0415(9) Uani 0.453(4) 1 d D U P B 2
F6_9 F 0.55116(15) 0.3080(3) 0.4223(2) 0.0667(13) Uani 0.453(4) 1 d D U P B 2
C4_9 C 0.5338(4) 0.5043(8) 0.4565(4) 0.0299(6) Uani 0.453(4) 1 d D U P B 2
F7_9 F 0.5632(3) 0.5027(6) 0.5020(4) 0.0321(12) Uani 0.453(4) 1 d D U P B 2
F8_9 F 0.5066(4) 0.4427(8) 0.4578(6) 0.0414(19) Uani 0.453(4) 1 d D U P B 2
F9_9 F 0.51814(13) 0.5894(4) 0.45000(17) 0.0339(9) Uani 0.453(4) 1 d D U P B 2
C1_10 C 0.46963(11) 0.2073(3) 0.4264(2) 0.0435(12) Uani 0.690(5) 1 d D U P D 2
C2_10 C 0.47695(12) 0.1737(4) 0.3850(2) 0.0491(14) Uani 0.690(5) 1 d D U P D 2
C3_10 C 0.50488(18) 0.1072(5) 0.3896(2) 0.0540(15) Uani 0.690(5) 1 d D U P D 2
H3_10 H 0.509375 0.084868 0.360179 0.065 Uiso 0.690(5) 1 calc R U P D 2
C4_10 C 0.52653(15) 0.0734(3) 0.4387(2) 0.0486(11) Uani 0.690(5) 1 d D U P D 2
H4_10 H 0.546063 0.026850 0.443467 0.058 Uiso 0.690(5) 1 calc R U P D 2
C5_10 C 0.51935(12) 0.1083(3) 0.48059(19) 0.0455(10) Uani 0.690(5) 1 d D U P D
2
H5_10 H 0.534293 0.085395 0.514136 0.055 Uiso 0.690(5) 1 calc R U P D 2
C6_10 C 0.49073(11) 0.1761(4) 0.4748(2) 0.0446(10) Uani 0.690(5) 1 d D U P D 2
H6_10 H 0.486101 0.199855 0.503836 0.053 Uiso 0.690(5) 1 calc R U P D 2
F1_10 F 0.44199(7) 0.2726(2) 0.41789(16) 0.0828(12) Uani 0.690(5) 1 d D U P D 2
F2_10 F 0.45676(8) 0.2057(3) 0.33851(11) 0.0946(15) Uani 0.690(5) 1 d D U P D 2
O1_11 O 0.6047(7) 0.5598(12) 0.3412(8) 0.019(3) Uani 0.144(3) 1 d D U P B 2
C1_11 C 0.6180(4) 0.5445(9) 0.3023(5) 0.029(3) Uani 0.144(3) 1 d D U P B 2
C2_11 C 0.5823(4) 0.5306(10) 0.2529(4) 0.050(3) Uani 0.144(3) 1 d D U P B 2
F1_11 F 0.5609(6) 0.4560(9) 0.2498(10) 0.051(4) Uani 0.144(3) 1 d D U P B 2
F2_11 F 0.5893(4) 0.5495(11) 0.2104(4) 0.061(3) Uani 0.144(3) 1 d D U P B 2
F3_11 F 0.5508(4) 0.5775(9) 0.2521(6) 0.054(3) Uani 0.144(3) 1 d D U P B 2
C3_11 C 0.6405(4) 0.6316(9) 0.2951(5) 0.050(3) Uani 0.144(3) 1 d D U P B 2
F4_11 F 0.6626(4) 0.6665(10) 0.3400(4) 0.052(3) Uani 0.144(3) 1 d D U P B 2
F5_11 F 0.6143(7) 0.6974(17) 0.2702(10) 0.059(4) Uani 0.144(3) 1 d D U P B 2
F6_11 F 0.6636(6) 0.6135(13) 0.2686(7) 0.057(3) Uani 0.144(3) 1 d D U P B 2
C4_11 C 0.6481(4) 0.4628(9) 0.3108(5) 0.061(3) Uani 0.144(3) 1 d D U P B 2
F7_11 F 0.6825(4) 0.5078(13) 0.3394(8) 0.0835(8) Uani 0.144(3) 1 d D U P B 2
F8_11 F 0.6472(5) 0.4315(9) 0.2645(5) 0.082(4) Uani 0.144(3) 1 d D U P B 2
F9_11 F 0.6347(4) 0.3928(7) 0.3303(5) 0.058(3) Uani 0.144(3) 1 d D U P B 2


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
Ga1 N1 2.1841(14) . ?
Ga1 N3 2.3588(14) . ?
Ga1 N2 2.3694(14) . ?
N1 C5 1.338(2) . ?
N1 C1 1.341(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.491(2) . ?
Al02 O1_11 1.600(18) . ?
Al02 O1_2 1.681(2) . ?
Al02 O1_9 1.684(16) . ?
Al02 O1_4 1.681(3) . ?
Al02 O1_3 1.737(3) . ?
Al02 O1_1 1.739(12) . ?
Al02 O1_8 1.773(3) . ?
Al02 O1_7 1.777(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
N2 C8 1.272(2) . ?
N2 C22 1.439(2) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
N3 C6 1.280(2) . ?
N3 C10 1.436(2) . ?
C7 C6 1.496(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C19 C20 1.524(3) . ?
C19 C15 1.525(2) . ?
C19 C21 1.531(3) . ?
C19 H19 1.0000 . ?
C5 C4 1.394(2) . ?
C5 C8 1.489(3) . ?
C4 H4 0.9500 . ?
C9A C8 1.530(5) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B C8 1.530(9) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10 C11 1.403(2) . ?
C10 C15 1.404(3) . ?
C12 C13 1.380(3) . ?
C12 C11 1.398(3) . ?
C12 H12 0.9500 . ?
C11 C16 1.519(3) . ?
C17 C16 1.526(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 C18 1.534(3) . ?
C16 H16 1.0000 . ?
C15 C14 1.391(3) . ?
C14 C13 1.388(3) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 C28 1.520(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C23 1.520(3) . ?
C28 C30 1.523(3) . ?
C28 H28 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.516(4) . ?
C31 C33 1.522(3) . ?
C31 C27 1.523(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 C26 1.394(3) . ?
C27 C22 1.404(3) . ?
C26 C25 1.383(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.383(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.392(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.404(3) . ?
O1_1 C1_1 1.339(9) . ?
C1_1 C3_1 1.535(8) . ?
C1_1 C2_1 1.554(8) . ?
C1_1 C4_1 1.582(8) . ?
C2_1 F3_1 1.323(9) . ?
C2_1 F1_1 1.331(9) . ?
C2_1 F2_1 1.340(9) . ?
C3_1 F6_1 1.330(6) . ?
C3_1 F5_1 1.344(6) . ?
C3_1 F4_1 1.487(6) . ?
C4_1 F9_1 1.344(6) . ?
C4_1 F8_1 1.359(5) . ?
C4_1 F7_1 1.556(8) . ?
O1_2 C1_2 1.364(7) . ?
C1_2 C3_2 1.552(7) . ?
C1_2 C4_2 1.564(7) . ?
C1_2 C2_2 1.573(8) . ?
C2_2 F1_2 1.345(7) . ?
C2_2 F2_2 1.356(6) . ?
C2_2 F3_2 1.432(8) . ?
C3_2 F4_2 1.325(5) . ?
C3_2 F5_2 1.326(5) . ?
C3_2 F6_2 1.341(5) . ?
C4_2 F9_2 1.328(8) . ?
C4_2 F7_2 1.341(8) . ?
C4_2 F8_2 1.347(8) . ?
O1_3 C1_3 1.346(3) . ?
C1_3 C3_3 1.546(4) . ?
C1_3 C2_3 1.553(4) . ?
C1_3 C4_3 1.555(4) . ?
C2_3 F1_3 1.300(4) . ?
C2_3 F3_3 1.320(3) . ?
C2_3 F2_3 1.342(3) . ?
C3_3 F4_3 1.318(4) . ?
C3_3 F6_3 1.351(4) . ?
C3_3 F5_3 1.368(4) . ?
C4_3 F9_3 1.312(3) . ?
C4_3 F7_3 1.337(5) . ?
C4_3 F8_3 1.339(3) . ?
O1_4 C1_4 1.344(9) . ?
C1_4 C3_4 1.512(8) . ?
C1_4 C2_4 1.532(9) . ?
C1_4 C4_4 1.550(9) . ?
C2_4 F2_4 1.314(10) . ?
C2_4 F3_4 1.320(9) . ?
C2_4 F1_4 1.378(9) . ?
C3_4 F4_4 1.274(8) . ?
C3_4 F6_4 1.328(7) . ?
C3_4 F5_4 1.424(9) . ?
C4_4 F9_4 1.279(8) . ?
C4_4 F8_4 1.330(7) . ?
C4_4 F7_4 1.377(8) . ?
C1_5 F1_5 1.299(11) . ?
C1_5 C6_5 1.353(10) . ?
C1_5 C2_5 1.380(10) . ?
C2_5 F2_5 1.292(11) . ?
C2_5 C3_5 1.362(10) . ?
C3_5 C4_5 1.360(11) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.371(11) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.379(10) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 F1_6 1.317(8) . ?
C1_6 C2_6 1.347(10) . ?
C1_6 C6_6 1.355(9) . ?
C2_6 F2_6 1.282(10) . ?
C2_6 C3_6 1.362(11) . ?
C3_6 C4_6 1.367(12) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.363(12) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.341(10) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
O1_7 C1_7 1.338(9) . ?
C1_7 C3_7 1.532(10) . ?
C1_7 C4_7 1.544(10) . ?
C1_7 C2_7 1.553(9) . ?
C2_7 F1_7 1.312(8) . ?
C2_7 F2_7 1.330(7) . ?
C2_7 F3_7 1.356(8) . ?
C3_7 F4_7 1.318(9) . ?
C3_7 F6_7 1.346(8) . ?
C3_7 F5_7 1.346(10) . ?
C4_7 F9_7 1.329(11) . ?
C4_7 F7_7 1.332(11) . ?
C4_7 F8_7 1.337(10) . ?
O1_8 C1_8 1.380(8) . ?
C1_8 C4_8 1.535(9) . ?
C1_8 C3_8 1.549(9) . ?
C1_8 C2_8 1.590(8) . ?
C2_8 F2_8 1.323(5) . ?
C2_8 F1_8 1.348(8) . ?
C2_8 F3_8 1.378(7) . ?
C3_8 F5_8 1.309(7) . ?
C3_8 F6_8 1.351(6) . ?
C3_8 F4_8 1.365(8) . ?
C4_8 F7_8 1.340(9) . ?
C4_8 F8_8 1.348(10) . ?
C4_8 F9_8 1.381(9) . ?
O1_9 C1_9 1.359(10) . ?
C1_9 C2_9 1.526(9) . ?
C1_9 C4_9 1.550(10) . ?
C1_9 C3_9 1.557(9) . ?
C2_9 F3_9 1.286(8) . ?
C2_9 F2_9 1.325(7) . ?
C2_9 F1_9 1.347(8) . ?
F1_9 F3_9 1.542(9) . ?
C3_9 F6_9 1.318(7) . ?
C3_9 F4_9 1.335(8) . ?
C3_9 F5_9 1.473(7) . ?
C4_9 F7_9 1.323(10) . ?
C4_9 F9_9 1.335(10) . ?
C4_9 F8_9 1.339(10) . ?
C1_10 F1_10 1.332(4) . ?
C1_10 C6_10 1.359(6) . ?
C1_10 C2_10 1.367(7) . ?
C2_10 F2_10 1.314(5) . ?
C2_10 C3_10 1.366(7) . ?
C3_10 C4_10 1.392(6) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.382(6) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.393(5) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
O1_11 C1_11 1.361(13) . ?
C1_11 C2_11 1.516(12) . ?
C1_11 C3_11 1.552(12) . ?
C1_11 C4_11 1.564(12) . ?
C2_11 F1_11 1.310(12) . ?
C2_11 F3_11 1.323(12) . ?
C2_11 F2_11 1.330(11) . ?
C3_11 F4_11 1.313(11) . ?
C3_11 F6_11 1.335(12) . ?
C3_11 F5_11 1.341(13) . ?
C4_11 F9_11 1.323(12) . ?
C4_11 F8_11 1.356(12) . ?
C4_11 F7_11 1.372(12) . ?

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
N1 Ga1 N3 69.42(5) . . ?
N1 Ga1 N2 69.63(5) . . ?
N3 Ga1 N2 131.09(5) . . ?
C5 N1 C1 120.04(15) . . ?
C5 N1 Ga1 119.59(11) . . ?
C1 N1 Ga1 118.65(11) . . ?
N1 C1 C2 121.39(16) . . ?
N1 C1 C6 114.35(14) . . ?
C2 C1 C6 124.24(15) . . ?
O1_11 Al02 O1_9 107.4(10) . . ?
O1_2 Al02 O1_4 83.9(2) . . ?
O1_2 Al02 O1_3 116.24(17) . . ?
O1_4 Al02 O1_3 121.4(2) . . ?
O1_2 Al02 O1_1 112.4(5) . . ?
O1_4 Al02 O1_1 112.8(6) . . ?
O1_3 Al02 O1_1 108.3(5) . . ?
O1_11 Al02 O1_8 89.2(6) . . ?
O1_9 Al02 O1_8 107.4(7) . . ?
O1_11 Al02 O1_7 113.0(7) . . ?
O1_9 Al02 O1_7 106.6(7) . . ?
O1_8 Al02 O1_7 130.82(19) . . ?
C3 C2 C1 118.68(16) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C8 N2 C22 123.24(15) . . ?
C8 N2 Ga1 114.60(12) . . ?
C22 N2 Ga1 118.52(11) . . ?
C4 C3 C2 119.72(16) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C6 N3 C10 122.03(15) . . ?
C6 N3 Ga1 113.42(11) . . ?
C10 N3 Ga1 119.65(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C19 C15 113.52(17) . . ?
C20 C19 C21 110.9(2) . . ?
C15 C19 C21 110.20(16) . . ?
C20 C19 H19 107.3 . . ?
C15 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
N3 C6 C1 115.07(15) . . ?
N3 C6 C7 125.74(16) . . ?
C1 C6 C7 119.20(15) . . ?
N1 C5 C4 121.44(16) . . ?
N1 C5 C8 114.74(15) . . ?
C4 C5 C8 123.82(16) . . ?
C3 C4 C5 118.69(17) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C9B H9BA 109.5 . . ?
C8 C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8 C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N2 C8 C5 115.76(16) . . ?
N2 C8 C9B 123.1(4) . . ?
C5 C8 C9B 116.3(3) . . ?
N2 C8 C9A 124.7(3) . . ?
C5 C8 C9A 118.6(2) . . ?
C11 C10 C15 122.74(16) . . ?
C11 C10 N3 120.41(16) . . ?
C15 C10 N3 116.70(15) . . ?
C13 C12 C11 121.35(17) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C11 C10 117.14(17) . . ?
C12 C11 C16 119.63(16) . . ?
C10 C11 C16 123.21(16) . . ?
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 . . ?
C11 C16 C17 110.72(16) . . ?
C11 C16 C18 112.01(16) . . ?
C17 C16 C18 110.49(17) . . ?
C11 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C14 C15 C10 117.50(16) . . ?
C14 C15 C19 122.04(17) . . ?
C10 C15 C19 120.45(16) . . ?
C13 C14 C15 121.07(18) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C12 C13 C14 120.20(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
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 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C28 C29 110.4(2) . . ?
C23 C28 C30 112.51(19) . . ?
C29 C28 C30 110.8(3) . . ?
C23 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.9(3) . . ?
C32 C31 C27 112.62(19) . . ?
C33 C31 C27 111.9(2) . . ?
C32 C31 H31 107.0 . . ?
C33 C31 H31 107.0 . . ?
C27 C31 H31 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 C22 117.34(18) . . ?
C26 C27 C31 119.38(19) . . ?
C22 C27 C31 123.28(17) . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C25 C24 119.98(18) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C23 121.40(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C23 C22 117.36(19) . . ?
C24 C23 C28 120.71(17) . . ?
C22 C23 C28 121.90(17) . . ?
C27 C22 C23 122.55(17) . . ?
C27 C22 N2 119.94(16) . . ?
C23 C22 N2 117.28(17) . . ?
C1_1 O1_1 Al02 144.2(12) . . ?
O1_1 C1_1 C3_1 112.9(9) . . ?
O1_1 C1_1 C2_1 107.3(9) . . ?
C3_1 C1_1 C2_1 108.0(6) . . ?
O1_1 C1_1 C4_1 111.5(8) . . ?
C3_1 C1_1 C4_1 108.6(5) . . ?
C2_1 C1_1 C4_1 108.4(6) . . ?
F3_1 C2_1 F1_1 106.7(7) . . ?
F3_1 C2_1 F2_1 107.1(9) . . ?
F1_1 C2_1 F2_1 106.0(8) . . ?
F3_1 C2_1 C1_1 114.4(8) . . ?
F1_1 C2_1 C1_1 106.8(7) . . ?
F2_1 C2_1 C1_1 115.1(9) . . ?
F6_1 C3_1 F5_1 106.6(4) . . ?
F6_1 C3_1 F4_1 130.6(5) . . ?
F5_1 C3_1 F4_1 84.7(4) . . ?
F6_1 C3_1 C1_1 112.3(5) . . ?
F5_1 C3_1 C1_1 111.1(5) . . ?
F4_1 C3_1 C1_1 107.2(5) . . ?
F9_1 C4_1 F8_1 106.8(4) . . ?
F9_1 C4_1 F7_1 130.0(5) . . ?
F8_1 C4_1 F7_1 108.7(4) . . ?
F9_1 C4_1 C1_1 108.5(4) . . ?
F8_1 C4_1 C1_1 108.6(5) . . ?
F7_1 C4_1 C1_1 92.1(5) . . ?
C1_2 O1_2 Al02 147.3(4) . . ?
O1_2 C1_2 C3_2 110.3(5) . . ?
O1_2 C1_2 C4_2 116.0(6) . . ?
C3_2 C1_2 C4_2 108.8(5) . . ?
O1_2 C1_2 C2_2 105.6(5) . . ?
C3_2 C1_2 C2_2 108.4(5) . . ?
C4_2 C1_2 C2_2 107.5(6) . . ?
F1_2 C2_2 F2_2 107.0(5) . . ?
F1_2 C2_2 F3_2 101.9(6) . . ?
F2_2 C2_2 F3_2 127.5(6) . . ?
F1_2 C2_2 C1_2 109.1(5) . . ?
F2_2 C2_2 C1_2 110.4(5) . . ?
F3_2 C2_2 C1_2 99.8(5) . . ?
F4_2 C3_2 F5_2 106.2(4) . . ?
F4_2 C3_2 F6_2 108.1(4) . . ?
F5_2 C3_2 F6_2 107.0(4) . . ?
F4_2 C3_2 C1_2 110.5(4) . . ?
F5_2 C3_2 C1_2 112.5(4) . . ?
F6_2 C3_2 C1_2 112.3(4) . . ?
F9_2 C4_2 F7_2 106.2(7) . . ?
F9_2 C4_2 F8_2 108.4(7) . . ?
F7_2 C4_2 F8_2 105.5(6) . . ?
F9_2 C4_2 C1_2 107.7(7) . . ?
F7_2 C4_2 C1_2 113.2(6) . . ?
F8_2 C4_2 C1_2 115.4(6) . . ?
C1_3 O1_3 Al02 149.7(3) . . ?
O1_3 C1_3 C3_3 110.7(3) . . ?
O1_3 C1_3 C2_3 107.2(2) . . ?
C3_3 C1_3 C2_3 109.5(2) . . ?
O1_3 C1_3 C4_3 111.0(3) . . ?
C3_3 C1_3 C4_3 109.4(2) . . ?
C2_3 C1_3 C4_3 109.0(2) . . ?
F1_3 C2_3 F3_3 106.8(2) . . ?
F1_3 C2_3 F2_3 106.7(3) . . ?
F3_3 C2_3 F2_3 107.6(2) . . ?
F1_3 C2_3 C1_3 112.3(2) . . ?
F3_3 C2_3 C1_3 111.0(2) . . ?
F2_3 C2_3 C1_3 112.1(2) . . ?
F4_3 C3_3 F6_3 107.2(3) . . ?
F4_3 C3_3 F5_3 108.6(3) . . ?
F6_3 C3_3 F5_3 107.8(3) . . ?
F4_3 C3_3 C1_3 111.1(3) . . ?
F6_3 C3_3 C1_3 111.8(3) . . ?
F5_3 C3_3 C1_3 110.2(3) . . ?
F9_3 C4_3 F7_3 106.8(3) . . ?
F9_3 C4_3 F8_3 108.1(2) . . ?
F7_3 C4_3 F8_3 107.3(3) . . ?
F9_3 C4_3 C1_3 111.4(2) . . ?
F7_3 C4_3 C1_3 110.6(3) . . ?
F8_3 C4_3 C1_3 112.4(2) . . ?
C1_4 O1_4 Al02 148.0(4) . . ?
O1_4 C1_4 C3_4 108.7(6) . . ?
O1_4 C1_4 C2_4 111.8(7) . . ?
C3_4 C1_4 C2_4 112.4(7) . . ?
O1_4 C1_4 C4_4 115.0(7) . . ?
C3_4 C1_4 C4_4 108.2(7) . . ?
C2_4 C1_4 C4_4 100.5(6) . . ?
F2_4 C2_4 F3_4 111.1(11) . . ?
F2_4 C2_4 F1_4 110.5(12) . . ?
F3_4 C2_4 F1_4 110.5(7) . . ?
F2_4 C2_4 C1_4 117.2(12) . . ?
F3_4 C2_4 C1_4 100.5(7) . . ?
F1_4 C2_4 C1_4 106.5(7) . . ?
F4_4 C3_4 F6_4 112.6(6) . . ?
F4_4 C3_4 F5_4 102.5(7) . . ?
F6_4 C3_4 F5_4 103.2(6) . . ?
F4_4 C3_4 C1_4 114.0(7) . . ?
F6_4 C3_4 C1_4 114.9(6) . . ?
F5_4 C3_4 C1_4 108.0(6) . . ?
F9_4 C4_4 F8_4 111.9(6) . . ?
F9_4 C4_4 F7_4 106.6(6) . . ?
F8_4 C4_4 F7_4 107.2(6) . . ?
F9_4 C4_4 C1_4 109.2(6) . . ?
F8_4 C4_4 C1_4 110.9(6) . . ?
F7_4 C4_4 C1_4 111.0(7) . . ?
F1_5 C1_5 C6_5 120.8(10) . . ?
F1_5 C1_5 C2_5 119.1(11) . . ?
C6_5 C1_5 C2_5 119.9(8) . . ?
F2_5 C2_5 C3_5 120.2(11) . . ?
F2_5 C2_5 C1_5 118.0(11) . . ?
C3_5 C2_5 C1_5 121.8(9) . . ?
C4_5 C3_5 C2_5 118.6(6) . . ?
C4_5 C3_5 H3_5 120.7 . . ?
C2_5 C3_5 H3_5 120.7 . . ?
C3_5 C4_5 C5_5 119.7(10) . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C4_5 C5_5 C6_5 121.8(11) . . ?
C4_5 C5_5 H5_5 119.1 . . ?
C6_5 C5_5 H5_5 119.1 . . ?
C1_5 C6_5 C5_5 118.1(6) . . ?
C1_5 C6_5 H6_5 120.9 . . ?
C5_5 C6_5 H6_5 120.9 . . ?
F1_6 C1_6 C2_6 123.2(11) . . ?
F1_6 C1_6 C6_6 118.1(11) . . ?
C2_6 C1_6 C6_6 118.7(9) . . ?
F2_6 C2_6 C1_6 122.7(13) . . ?
F2_6 C2_6 C3_6 112.9(13) . . ?
C1_6 C2_6 C3_6 124.3(9) . . ?
C2_6 C3_6 C4_6 116.4(10) . . ?
C2_6 C3_6 H3_6 121.8 . . ?
C4_6 C3_6 H3_6 121.8 . . ?
C5_6 C4_6 C3_6 119.1(10) . . ?
C5_6 C4_6 H4_6 120.5 . . ?
C3_6 C4_6 H4_6 120.5 . . ?
C6_6 C5_6 C4_6 123.4(11) . . ?
C6_6 C5_6 H5_6 118.3 . . ?
C4_6 C5_6 H5_6 118.3 . . ?
C5_6 C6_6 C1_6 118.2(10) . . ?
C5_6 C6_6 H6_6 120.9 . . ?
C1_6 C6_6 H6_6 120.9 . . ?
C1_7 O1_7 Al02 154.7(5) . . ?
O1_7 C1_7 C3_7 112.2(7) . . ?
O1_7 C1_7 C4_7 104.2(7) . . ?
C3_7 C1_7 C4_7 109.4(7) . . ?
O1_7 C1_7 C2_7 108.4(7) . . ?
C3_7 C1_7 C2_7 111.7(7) . . ?
C4_7 C1_7 C2_7 110.8(8) . . ?
F1_7 C2_7 F2_7 108.7(6) . . ?
F1_7 C2_7 F3_7 109.4(6) . . ?
F2_7 C2_7 F3_7 107.3(6) . . ?
F1_7 C2_7 C1_7 111.7(6) . . ?
F2_7 C2_7 C1_7 113.2(6) . . ?
F3_7 C2_7 C1_7 106.4(6) . . ?
F4_7 C3_7 F6_7 108.7(7) . . ?
F4_7 C3_7 F5_7 124.1(8) . . ?
F6_7 C3_7 F5_7 83.2(6) . . ?
F4_7 C3_7 C1_7 112.0(7) . . ?
F6_7 C3_7 C1_7 112.3(7) . . ?
F5_7 C3_7 C1_7 112.7(8) . . ?
F9_7 C4_7 F7_7 110.8(9) . . ?
F9_7 C4_7 F8_7 108.2(8) . . ?
F7_7 C4_7 F8_7 106.7(9) . . ?
F9_7 C4_7 C1_7 110.6(8) . . ?
F7_7 C4_7 C1_7 113.1(9) . . ?
F8_7 C4_7 C1_7 107.2(9) . . ?
C1_8 O1_8 Al02 141.9(4) . . ?
O1_8 C1_8 C4_8 111.5(7) . . ?
O1_8 C1_8 C3_8 109.1(6) . . ?
C4_8 C1_8 C3_8 108.3(7) . . ?
O1_8 C1_8 C2_8 105.5(5) . . ?
C4_8 C1_8 C2_8 114.9(6) . . ?
C3_8 C1_8 C2_8 107.4(6) . . ?
F2_8 C2_8 F1_8 108.1(5) . . ?
F2_8 C2_8 F3_8 108.4(5) . . ?
F1_8 C2_8 F3_8 115.0(5) . . ?
F2_8 C2_8 C1_8 111.0(5) . . ?
F1_8 C2_8 C1_8 110.0(5) . . ?
F3_8 C2_8 C1_8 104.4(6) . . ?
F5_8 C3_8 F6_8 109.8(6) . . ?
F5_8 C3_8 F4_8 108.0(6) . . ?
F6_8 C3_8 F4_8 107.3(6) . . ?
F5_8 C3_8 C1_8 113.2(6) . . ?
F6_8 C3_8 C1_8 111.0(6) . . ?
F4_8 C3_8 C1_8 107.3(6) . . ?
F7_8 C4_8 F8_8 102.3(11) . . ?
F7_8 C4_8 F9_8 103.2(8) . . ?
F8_8 C4_8 F9_8 105.1(11) . . ?
F7_8 C4_8 C1_8 123.0(8) . . ?
F8_8 C4_8 C1_8 110.0(11) . . ?
F9_8 C4_8 C1_8 111.6(8) . . ?
C1_9 O1_9 Al02 153.5(16) . . ?
O1_9 C1_9 C2_9 111.5(10) . . ?
O1_9 C1_9 C4_9 107.5(11) . . ?
C2_9 C1_9 C4_9 109.9(8) . . ?
O1_9 C1_9 C3_9 107.6(11) . . ?
C2_9 C1_9 C3_9 110.5(7) . . ?
C4_9 C1_9 C3_9 109.7(7) . . ?
F3_9 C2_9 F2_9 110.3(6) . . ?
F3_9 C2_9 F1_9 71.7(5) . . ?
F2_9 C2_9 F1_9 110.4(7) . . ?
F3_9 C2_9 C1_9 129.6(7) . . ?
F2_9 C2_9 C1_9 114.6(6) . . ?
F1_9 C2_9 C1_9 111.0(7) . . ?
C2_9 F1_9 F3_9 52.3(4) . . ?
C2_9 F3_9 F1_9 56.0(5) . . ?
F6_9 C3_9 F4_9 106.3(6) . . ?
F6_9 C3_9 F5_9 86.8(5) . . ?
F4_9 C3_9 F5_9 139.0(6) . . ?
F6_9 C3_9 C1_9 114.1(6) . . ?
F4_9 C3_9 C1_9 109.7(5) . . ?
F5_9 C3_9 C1_9 99.0(6) . . ?
F7_9 C4_9 F9_9 107.4(8) . . ?
F7_9 C4_9 F8_9 107.8(11) . . ?
F9_9 C4_9 F8_9 109.2(10) . . ?
F7_9 C4_9 C1_9 105.2(9) . . ?
F9_9 C4_9 C1_9 115.4(9) . . ?
F8_9 C4_9 C1_9 111.4(10) . . ?
F1_10 C1_10 C6_10 121.4(5) . . ?
F1_10 C1_10 C2_10 118.1(5) . . ?
C6_10 C1_10 C2_10 120.5(4) . . ?
F2_10 C2_10 C3_10 117.6(6) . . ?
F2_10 C2_10 C1_10 119.7(6) . . ?
C3_10 C2_10 C1_10 122.7(4) . . ?
C2_10 C3_10 C4_10 117.9(5) . . ?
C2_10 C3_10 H3_10 121.1 . . ?
C4_10 C3_10 H3_10 121.1 . . ?
C5_10 C4_10 C3_10 119.3(4) . . ?
C5_10 C4_10 H4_10 120.3 . . ?
C3_10 C4_10 H4_10 120.3 . . ?
C4_10 C5_10 C6_10 121.6(4) . . ?
C4_10 C5_10 H5_10 119.2 . . ?
C6_10 C5_10 H5_10 119.2 . . ?
C1_10 C6_10 C5_10 118.0(5) . . ?
C1_10 C6_10 H6_10 121.0 . . ?
C5_10 C6_10 H6_10 121.0 . . ?
C1_11 O1_11 Al02 147.5(18) . . ?
O1_11 C1_11 C2_11 108.0(13) . . ?
O1_11 C1_11 C3_11 109.5(12) . . ?
C2_11 C1_11 C3_11 107.7(10) . . ?
O1_11 C1_11 C4_11 116.0(12) . . ?
C2_11 C1_11 C4_11 110.7(10) . . ?
C3_11 C1_11 C4_11 104.7(10) . . ?
F1_11 C2_11 F3_11 85.9(10) . . ?
F1_11 C2_11 F2_11 114.5(15) . . ?
F3_11 C2_11 F2_11 109.2(13) . . ?
F1_11 C2_11 C1_11 117.2(13) . . ?
F3_11 C2_11 C1_11 113.1(11) . . ?
F2_11 C2_11 C1_11 113.7(11) . . ?
F4_11 C3_11 F6_11 108.5(12) . . ?
F4_11 C3_11 F5_11 106.8(16) . . ?
F6_11 C3_11 F5_11 108.9(15) . . ?
F4_11 C3_11 C1_11 110.5(10) . . ?
F6_11 C3_11 C1_11 112.6(11) . . ?
F5_11 C3_11 C1_11 109.3(13) . . ?
F9_11 C4_11 F8_11 104.8(11) . . ?
F9_11 C4_11 F7_11 121.0(14) . . ?
F8_11 C4_11 F7_11 114.1(13) . . ?
F9_11 C4_11 C1_11 106.9(10) . . ?
F8_11 C4_11 C1_11 109.7(11) . . ?
F7_11 C4_11 C1_11 99.7(10) . . ?

####################################################################### 
# 
# 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_P21c_a
_database_code_depnum_ccdc_archive 'CCDC 2088455'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C55 H48 Al Cl2 F37 Ga N3 O4'
_chemical_formula_moiety         '	C16 Al F36 O4, C33 H43 Cl2 Ga N3, C6 H5 F'
_chemical_formula_weight         1685.56
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   13.9157(8)
_cell_length_b                   27.2818(16)
_cell_length_c                   17.4384(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.017(2)
_cell_angle_gamma                90
_cell_volume                     6604.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      27.1025
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      101(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            155659
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14626
_reflns_number_gt                13355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ShelXle (Hub̈schle 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+4.6088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14626
_refine_ls_number_parameters     1338
_refine_ls_number_restraints     8216
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Ga1 Ga 0.75927(2) 0.71248(2) 0.16514(2) 0.01949(5) Uani 1 1 d . . . . .
C1 C 0.78206(10) 0.63019(6) 0.26921(9) 0.0161(3) Uani 1 1 d . . . . .
N1 N 0.76772(9) 0.67847(5) 0.26755(7) 0.0155(2) Uani 1 1 d . . . . .
Al02 Al 0.25762(3) 0.62028(2) 0.41015(3) 0.01749(10) Uani 1 1 d D . . . .
C2 C 0.81224(11) 0.60698(6) 0.33757(9) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.821609 0.572495 0.339277 0.022 Uiso 1 1 calc R U . . .
N2 N 0.74247(9) 0.63556(5) 0.13673(7) 0.0181(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9156(4) 0.7193(2) 0.1529(3) 0.0228(9) Uani 0.45(3) 1 d . U P A 1
Cl1 Cl 0.6778(4) 0.7459(3) 0.0718(3) 0.0248(8) Uani 0.45(3) 1 d . U P A 1
N3 N 0.73705(9) 0.77011(5) 0.24546(7) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.82836(12) 0.63520(6) 0.40314(9) 0.0213(3) Uani 1 1 d . . . . .
H3 H 0.850991 0.620216 0.450160 0.026 Uiso 1 1 calc R U . . .
C4 C 0.81154(12) 0.68544(6) 0.40040(9) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.820875 0.705012 0.445370 0.026 Uiso 1 1 calc R U . . .
C5 C 0.78079(11) 0.70626(6) 0.33037(9) 0.0179(3) Uani 1 1 d . . . . .
C9 C 0.75542(19) 0.79219(7) 0.38314(11) 0.0413(5) Uani 1 1 d . . . . .
H9A H 0.733869 0.824805 0.365778 0.062 Uiso 1 1 calc R U . . .
H9B H 0.820485 0.794491 0.408285 0.062 Uiso 1 1 calc R U . . .
H9C H 0.711295 0.779346 0.419661 0.062 Uiso 1 1 calc R U . . .
C8 C 0.75635(12) 0.75885(6) 0.31615(9) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.76421(12) 0.55153(6) 0.18967(10) 0.0227(3) Uani 1 1 d . . . . .
H7A H 0.745328 0.540679 0.137195 0.034 Uiso 1 1 calc R U . . .
H7B H 0.719341 0.538024 0.225055 0.034 Uiso 1 1 calc R U . . .
H7C H 0.829578 0.540012 0.204538 0.034 Uiso 1 1 calc R U . . .
C6 C 0.76175(11) 0.60615(6) 0.19305(9) 0.0177(3) Uani 1 1 d . . . . .
C1A C 0.70293(12) 0.81916(6) 0.22523(9) 0.0199(3) Uani 1 1 d . . . . .
C1B C 0.71950(12) 0.61699(6) 0.05962(9) 0.0196(3) Uani 1 1 d . . . . .
C2B C 0.62207(12) 0.61673(7) 0.03240(10) 0.0256(4) Uani 1 1 d . . . . .
C2A C 0.60420(13) 0.82872(6) 0.22604(10) 0.0238(3) Uani 1 1 d . . . . .
C3A C 0.57300(14) 0.87591(7) 0.20595(11) 0.0288(4) Uani 1 1 d . . . . .
H3A H 0.506457 0.883618 0.206251 0.035 Uiso 1 1 calc R U . . .
C4A C 0.63688(15) 0.91172(7) 0.18559(11) 0.0318(4) Uani 1 1 d . . . . .
H4A H 0.614244 0.943725 0.172636 0.038 Uiso 1 1 calc R U . . .
C3B C 0.60004(13) 0.59928(7) -0.04167(10) 0.0281(4) Uani 1 1 d . . . . .
H3B H 0.534708 0.598559 -0.061492 0.034 Uiso 1 1 calc R U . . .
Cl4 Cl 0.6532(10) 0.7387(2) 0.0765(3) 0.0400(12) Uani 0.55(3) 1 d . U P A 2
Cl3 Cl 0.9047(6) 0.7191(2) 0.1403(6) 0.0455(10) Uani 0.55(3) 1 d . U P A 2
C5A C 0.73367(14) 0.90080(6) 0.18418(10) 0.0280(4) Uani 1 1 d . . . . .
H5A H 0.776853 0.925472 0.169397 0.034 Uiso 1 1 calc R U . . .
C4B C 0.67109(13) 0.58294(6) -0.08722(9) 0.0249(3) Uani 1 1 d . . . . .
H4B H 0.654433 0.571087 -0.137633 0.030 Uiso 1 1 calc R U . . .
C6A C 0.76946(13) 0.85448(6) 0.20391(9) 0.0222(3) Uani 1 1 d . . . . .
C5B C 0.76628(12) 0.58398(6) -0.05899(9) 0.0214(3) Uani 1 1 d . . . . .
H5B H 0.814611 0.572705 -0.090590 0.026 Uiso 1 1 calc R U . . .
C7A C 0.53082(13) 0.79109(6) 0.24887(11) 0.0270(4) Uani 1 1 d . . . . .
H7AA H 0.565355 0.759316 0.258625 0.032 Uiso 1 1 calc R U . . .
C6B C 0.79333(12) 0.60115(6) 0.01477(9) 0.0189(3) Uani 1 1 d . . . . .
C8A C 0.45221(15) 0.78271(9) 0.18488(13) 0.0430(5) Uani 1 1 d . . . . .
H8AA H 0.415127 0.812952 0.175917 0.064 Uiso 1 1 calc R U . . .
H8AB H 0.409259 0.756476 0.199946 0.064 Uiso 1 1 calc R U . . .
H8AC H 0.481711 0.773298 0.137642 0.064 Uiso 1 1 calc R U . . .
C7B C 0.54203(14) 0.63046(9) 0.08362(11) 0.0407(5) Uani 1 1 d . . . . .
H7BA H 0.570710 0.651721 0.125975 0.049 Uiso 1 1 calc R U . . .
C9A C 0.4870(2) 0.80620(9) 0.32301(14) 0.0501(6) Uani 1 1 d . . . . .
H9AA H 0.453679 0.837653 0.315271 0.075 Uiso 1 1 calc R U . . .
H9AB H 0.538164 0.809487 0.364235 0.075 Uiso 1 1 calc R U . . .
H9AC H 0.440908 0.781179 0.337193 0.075 Uiso 1 1 calc R U . . .
C8B C 0.46049(15) 0.65938(10) 0.04069(13) 0.0467(6) Uani 1 1 d . . . . .
H8BA H 0.487674 0.687241 0.014082 0.070 Uiso 1 1 calc R U . . .
H8BB H 0.415906 0.671417 0.077488 0.070 Uiso 1 1 calc R U . . .
H8BC H 0.425798 0.637984 0.003047 0.070 Uiso 1 1 calc R U . . .
C10A C 0.87581(13) 0.84399(6) 0.20117(10) 0.0240(3) Uani 1 1 d . . . . .
H10A H 0.887389 0.809408 0.218427 0.029 Uiso 1 1 calc R U . . .
C9B C 0.50336(16) 0.58439(13) 0.12001(14) 0.0629(8) Uani 1 1 d . . . . .
H9BA H 0.478880 0.561816 0.079507 0.094 Uiso 1 1 calc R U . . .
H9BB H 0.451069 0.593245 0.152208 0.094 Uiso 1 1 calc R U . . .
H9BC H 0.555251 0.568453 0.151733 0.094 Uiso 1 1 calc R U . . .
C11A C 0.93771(15) 0.87759(8) 0.25526(12) 0.0362(4) Uani 1 1 d . . . . .
H11A H 1.005609 0.868250 0.254191 0.054 Uiso 1 1 calc R U . . .
H11B H 0.917541 0.874266 0.307736 0.054 Uiso 1 1 calc R U . . .
H11C H 0.929496 0.911683 0.238371 0.054 Uiso 1 1 calc R U . . .
C10B C 0.89939(11) 0.60162(6) 0.04276(9) 0.0202(3) Uani 1 1 d . . . . .
H10B H 0.904579 0.612893 0.097458 0.024 Uiso 1 1 calc R U . . .
C12A C 0.90637(15) 0.84839(7) 0.11887(11) 0.0331(4) Uani 1 1 d . . . . .
H12A H 0.865600 0.827172 0.084913 0.050 Uiso 1 1 calc R U . . .
H12B H 0.973818 0.838342 0.117336 0.050 Uiso 1 1 calc R U . . .
H12C H 0.899255 0.882469 0.101633 0.050 Uiso 1 1 calc R U . . .
C12B C 0.95637(13) 0.63726(7) -0.00446(10) 0.0275(4) Uani 1 1 d . . . . .
H12D H 0.953076 0.626528 -0.058210 0.041 Uiso 1 1 calc R U . . .
H12E H 1.023759 0.637883 0.016030 0.041 Uiso 1 1 calc R U . . .
H12F H 0.928753 0.670191 -0.001425 0.041 Uiso 1 1 calc R U . . .
C11B C 0.94268(14) 0.55006(7) 0.03979(11) 0.0302(4) Uani 1 1 d . . . . .
H11D H 0.940540 0.538827 -0.013681 0.045 Uiso 1 1 calc R U . . .
H11E H 0.905483 0.527551 0.069985 0.045 Uiso 1 1 calc R U . . .
H11F H 1.009693 0.550828 0.061171 0.045 Uiso 1 1 calc R U . . .
O1_2 O 0.2070(7) 0.6781(2) 0.4010(5) 0.0225(14) Uani 0.730(3) 1 d D U P B 1
C1_2 C 0.1725(3) 0.71804(17) 0.4364(2) 0.0243(9) Uani 0.730(3) 1 d D U P B 1
C2_2 C 0.1222(2) 0.75220(10) 0.37398(17) 0.0388(7) Uani 0.730(3) 1 d D U P B 1
F1_2 F 0.0373(3) 0.73424(14) 0.34829(19) 0.0540(9) Uani 0.730(3) 1 d D U P B 1
F2_2 F 0.1065(2) 0.79735(8) 0.40065(15) 0.0509(6) Uani 0.730(3) 1 d D U P B 1
F3_2 F 0.1744(3) 0.7567(2) 0.31470(18) 0.0514(10) Uani 0.730(3) 1 d D U P B 1
C3_2 C 0.2545(2) 0.74656(11) 0.48149(18) 0.0389(7) Uani 0.730(3) 1 d D U P B 1
F4_2 F 0.3129(3) 0.71655(18) 0.5209(3) 0.0485(10) Uani 0.730(3) 1 d D U P B 1
F5_2 F 0.3074(4) 0.7709(2) 0.4334(4) 0.0651(17) Uani 0.730(3) 1 d D U P B 1
F6_2 F 0.22211(17) 0.77903(9) 0.53101(15) 0.0515(6) Uani 0.730(3) 1 d D U P B 1
C4_2 C 0.09622(18) 0.70253(9) 0.49319(15) 0.0275(6) Uani 0.730(3) 1 d D U P B 1
F7_2 F 0.1381(2) 0.68554(16) 0.5585(2) 0.0362(7) Uani 0.730(3) 1 d D U P B 1
F8_2 F 0.0386(6) 0.7395(3) 0.5110(3) 0.0414(11) Uani 0.730(3) 1 d D U P B 1
F9_2 F 0.0405(6) 0.6673(2) 0.4630(6) 0.0358(14) Uani 0.730(3) 1 d D U P B 1
O1_3 O 0.20518(8) 0.59049(4) 0.48413(7) 0.0205(2) Uani 1 1 d D U . . .
C1_3 C 0.20927(11) 0.55109(6) 0.53112(9) 0.0206(3) Uani 1 1 d D U . . .
C2_3 C 0.29451(14) 0.55539(7) 0.59307(11) 0.0300(4) Uani 1 1 d D U . . .
F1_3 F 0.37750(8) 0.54297(5) 0.56505(7) 0.0374(3) Uani 1 1 d D U . . .
F2_3 F 0.28267(9) 0.52606(5) 0.65390(6) 0.0417(3) Uani 1 1 d D U . . .
F3_3 F 0.30349(9) 0.60095(4) 0.61926(7) 0.0416(3) Uani 1 1 d D U . . .
C3_3 C 0.11292(13) 0.54943(7) 0.57165(11) 0.0300(4) Uani 1 1 d D U . . .
F4_3 F 0.03858(7) 0.55866(4) 0.52221(7) 0.0375(3) Uani 1 1 d D U . . .
F5_3 F 0.11284(9) 0.58287(4) 0.62742(7) 0.0414(3) Uani 1 1 d D U . . .
F6_3 F 0.09746(9) 0.50554(4) 0.60357(8) 0.0426(3) Uani 1 1 d D U . . .
C4_3 C 0.21995(12) 0.50295(6) 0.48518(11) 0.0259(4) Uani 1 1 d D U . . .
F7_3 F 0.13765(8) 0.49138(4) 0.44536(7) 0.0383(3) Uani 1 1 d D U . . .
F8_3 F 0.24522(8) 0.46469(4) 0.53028(7) 0.0357(3) Uani 1 1 d D U . . .
F9_3 F 0.28646(8) 0.50792(4) 0.43471(6) 0.0303(2) Uani 1 1 d D U . . .
O1_4 O 0.2311(11) 0.5946(7) 0.3213(6) 0.025(2) Uani 0.548(3) 1 d D U P B 1
C1_4 C 0.1705(5) 0.5897(2) 0.2579(4) 0.0213(14) Uani 0.548(3) 1 d D U P B 1
C2_4 C 0.0644(2) 0.59539(14) 0.2778(2) 0.0246(7) Uani 0.548(3) 1 d D U P B 1
F1_4 F 0.04091(16) 0.64264(8) 0.28267(14) 0.0351(6) Uani 0.548(3) 1 d D U P B 1
F2_4 F 0.0022(7) 0.5762(3) 0.2237(5) 0.0363(13) Uani 0.548(3) 1 d D U P B 1
F3_4 F 0.0483(4) 0.57477(14) 0.3453(3) 0.0318(9) Uani 0.548(3) 1 d D U P B 1
C3_4 C 0.1857(4) 0.53721(18) 0.2263(3) 0.0357(11) Uani 0.548(3) 1 d D U P B 1
F4_4 F 0.2776(3) 0.52519(14) 0.2287(2) 0.0473(9) Uani 0.548(3) 1 d D U P B 1
F5_4 F 0.1419(2) 0.50422(8) 0.26960(16) 0.0482(7) Uani 0.548(3) 1 d D U P B 1
F6_4 F 0.1471(8) 0.5312(5) 0.1552(5) 0.047(2) Uani 0.548(3) 1 d D U P B 1
C4_4 C 0.1930(3) 0.6278(2) 0.1958(3) 0.0322(11) Uani 0.548(3) 1 d D U P B 1
F7_4 F 0.27266(16) 0.61434(12) 0.16146(13) 0.0522(8) Uani 0.548(3) 1 d D U P B
1
F8_4 F 0.1234(4) 0.6317(3) 0.1393(3) 0.0393(11) Uani 0.548(3) 1 d D U P B 1
F9_4 F 0.2079(2) 0.67076(12) 0.2252(2) 0.0410(8) Uani 0.548(3) 1 d D U P B 1
O1_5 O 0.3810(5) 0.6141(5) 0.4328(8) 0.0167(15) Uani 0.555(3) 1 d D U P B 1
C1_5 C 0.4731(6) 0.6178(2) 0.4111(4) 0.0209(12) Uani 0.555(3) 1 d D U P B 1
C2_5 C 0.5436(2) 0.61879(13) 0.4844(2) 0.0272(7) Uani 0.555(3) 1 d D U P B 1
F1_5 F 0.55384(15) 0.57457(9) 0.51492(14) 0.0339(6) Uani 0.555(3) 1 d D U P B 1
F2_5 F 0.6314(3) 0.63429(13) 0.4697(2) 0.0368(7) Uani 0.555(3) 1 d D U P B 1
F3_5 F 0.5108(7) 0.6493(3) 0.5364(4) 0.0408(17) Uani 0.555(3) 1 d D U P B 1
C3_5 C 0.4864(3) 0.66543(15) 0.3648(3) 0.0391(10) Uani 0.555(3) 1 d D U P B 1
F4_5 F 0.4109(5) 0.6728(2) 0.3153(5) 0.0532(17) Uani 0.555(3) 1 d D U P B 1
F5_5 F 0.4961(3) 0.70420(11) 0.4102(3) 0.0588(10) Uani 0.555(3) 1 d D U P B 1
F6_5 F 0.5649(5) 0.6652(4) 0.3244(4) 0.0534(19) Uani 0.555(3) 1 d D U P B 1
C4_5 C 0.4947(3) 0.57239(18) 0.3619(2) 0.0278(9) Uani 0.555(3) 1 d D U P B 1
F7_5 F 0.44990(15) 0.57590(12) 0.29255(12) 0.0487(8) Uani 0.555(3) 1 d D U P B
1
F8_5 F 0.5899(5) 0.5667(4) 0.3528(4) 0.0351(13) Uani 0.555(3) 1 d D U P B 1
F9_5 F 0.4656(3) 0.53169(13) 0.3939(2) 0.0364(8) Uani 0.555(3) 1 d D U P B 1
F1_6 F 0.42975(16) 0.95226(9) 0.31402(12) 0.1057(8) Uani 1 1 d D U . . .
C1_6 C 0.35797(19) 0.94412(10) 0.35956(14) 0.0534(6) Uani 1 1 d D U . . .
C2_6 C 0.2814(3) 0.91576(10) 0.33481(16) 0.0651(8) Uani 1 1 d D U . . .
H2_6 H 0.278149 0.900939 0.285397 0.078 Uiso 1 1 calc R U . . .
C3_6 C 0.2086(3) 0.90921(12) 0.3837(2) 0.0793(9) Uani 1 1 d D U . . .
H3_6 H 0.154180 0.889842 0.367542 0.095 Uiso 1 1 calc R U . . .
C4_6 C 0.2139(2) 0.92999(12) 0.45414(18) 0.0681(8) Uani 1 1 d D U . . .
H4_6 H 0.163496 0.924780 0.487292 0.082 Uiso 1 1 calc R U . . .
C5_6 C 0.2896(2) 0.95795(9) 0.47775(14) 0.0520(6) Uani 1 1 d D U . . .
H5_6 H 0.292225 0.972444 0.527391 0.062 Uiso 1 1 calc R U . . .
C6_6 C 0.36328(18) 0.96581(9) 0.43106(15) 0.0504(6) Uani 1 1 d D U . . .
H6_6 H 0.416750 0.985739 0.447598 0.060 Uiso 1 1 calc R U . . .
O1_7 O 0.2370(13) 0.5896(8) 0.3228(7) 0.021(2) Uani 0.452(3) 1 d D U P B 2
C1_7 C 0.1758(6) 0.5823(3) 0.2596(6) 0.0248(18) Uani 0.452(3) 1 d D U P B 2
C2_7 C 0.1625(6) 0.6308(3) 0.2142(4) 0.066(2) Uani 0.452(3) 1 d D U P B 2
F1_7 F 0.2473(5) 0.65458(19) 0.2126(3) 0.095(2) Uani 0.452(3) 1 d D U P B 2
F2_7 F 0.1272(7) 0.6217(4) 0.1422(5) 0.071(3) Uani 0.452(3) 1 d D U P B 2
F3_7 F 0.1007(5) 0.66068(16) 0.2458(3) 0.115(3) Uani 0.452(3) 1 d D U P B 2
C3_7 C 0.0756(3) 0.5636(3) 0.2831(3) 0.0519(14) Uani 0.452(3) 1 d D U P B 2
F4_7 F 0.0789(3) 0.51702(16) 0.30092(18) 0.0652(12) Uani 0.452(3) 1 d D U P B 2
F5_7 F 0.0499(5) 0.5901(3) 0.3419(4) 0.084(3) Uani 0.452(3) 1 d D U P B 2
F6_7 F 0.0062(10) 0.5689(5) 0.2266(7) 0.067(3) Uani 0.452(3) 1 d D U P B 2
C4_7 C 0.2189(4) 0.5432(2) 0.2089(3) 0.0299(12) Uani 0.452(3) 1 d D U P B 2
F7_7 F 0.2548(4) 0.50671(14) 0.2498(3) 0.0465(11) Uani 0.452(3) 1 d D U P B 2
F8_7 F 0.1557(9) 0.5247(6) 0.1546(5) 0.0344(16) Uani 0.452(3) 1 d D U P B 2
F9_7 F 0.2895(2) 0.56204(15) 0.17118(16) 0.0566(11) Uani 0.452(3) 1 d D U P B 2
O1_8 O 0.2183(19) 0.6800(5) 0.4105(13) 0.019(3) Uani 0.270(3) 1 d D U P B 2
C1_8 C 0.1771(7) 0.7168(4) 0.4484(6) 0.026(2) Uani 0.270(3) 1 d D U P B 2
C2_8 C 0.0660(5) 0.7117(3) 0.4425(4) 0.0347(16) Uani 0.270(3) 1 d D U P B 2
F1_8 F 0.0385(14) 0.6664(5) 0.4549(16) 0.035(3) Uani 0.270(3) 1 d D U P B 2
F2_8 F 0.0271(18) 0.7416(9) 0.4921(9) 0.047(3) Uani 0.270(3) 1 d D U P B 2
F3_8 F 0.0290(6) 0.7241(4) 0.3720(5) 0.050(2) Uani 0.270(3) 1 d D U P B 2
C3_8 C 0.2070(5) 0.7643(2) 0.4080(5) 0.0464(19) Uani 0.270(3) 1 d D U P B 2
F4_8 F 0.2990(9) 0.7750(6) 0.4305(11) 0.052(4) Uani 0.270(3) 1 d D U P B 2
F5_8 F 0.2041(9) 0.7595(6) 0.3332(6) 0.056(3) Uani 0.270(3) 1 d D U P B 2
F6_8 F 0.1534(5) 0.8019(2) 0.4274(6) 0.061(2) Uani 0.270(3) 1 d D U P B 2
C4_8 C 0.2153(5) 0.7170(3) 0.5342(4) 0.0375(16) Uani 0.270(3) 1 d D U P B 2
F7_8 F 0.3067(7) 0.7028(5) 0.5395(8) 0.047(2) Uani 0.270(3) 1 d D U P B 2
F8_8 F 0.2061(5) 0.7611(2) 0.5655(4) 0.0573(17) Uani 0.270(3) 1 d D U P B 2
F9_8 F 0.1690(7) 0.6845(5) 0.5739(6) 0.043(2) Uani 0.270(3) 1 d D U P B 2
O1_9 O 0.3792(6) 0.6236(6) 0.4303(11) 0.019(2) Uani 0.445(3) 1 d D U P B 2
C1_9 C 0.4669(7) 0.6267(3) 0.4030(4) 0.0214(15) Uani 0.445(3) 1 d D U P B 2
C2_9 C 0.5286(3) 0.65787(17) 0.4621(2) 0.0330(10) Uani 0.445(3) 1 d D U P B 2
F1_9 F 0.5131(7) 0.6438(4) 0.5338(4) 0.048(3) Uani 0.445(3) 1 d D U P B 2
F2_9 F 0.6232(3) 0.65348(19) 0.4531(3) 0.0456(11) Uani 0.445(3) 1 d D U P B 2
F3_9 F 0.5043(3) 0.70509(14) 0.4530(2) 0.0432(9) Uani 0.445(3) 1 d D U P B 2
C3_9 C 0.4638(4) 0.65206(18) 0.3236(3) 0.0301(10) Uani 0.445(3) 1 d D U P B 2
F4_9 F 0.4365(2) 0.62064(15) 0.26804(17) 0.0580(12) Uani 0.445(3) 1 d D U P B 2
F5_9 F 0.4026(7) 0.6888(2) 0.3199(5) 0.0399(13) Uani 0.445(3) 1 d D U P B 2
F6_9 F 0.5506(6) 0.6683(4) 0.3061(5) 0.0423(18) Uani 0.445(3) 1 d D U P B 2
C4_9 C 0.5127(4) 0.5754(2) 0.3965(4) 0.0443(15) Uani 0.445(3) 1 d D U P B 2
F7_9 F 0.4517(4) 0.54389(18) 0.3618(4) 0.0620(17) Uani 0.445(3) 1 d D U P B 2
F8_9 F 0.5915(7) 0.5773(5) 0.3552(7) 0.049(3) Uani 0.445(3) 1 d D U P B 2
F9_9 F 0.5397(2) 0.55752(14) 0.4668(3) 0.0657(14) Uani 0.445(3) 1 d D U P B 2


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
Ga1 N1 2.0086(13) . ?
Ga1 Cl3 2.107(7) . ?
Ga1 Cl1 2.123(5) . ?
Ga1 N3 2.1425(13) . ?
Ga1 N2 2.1652(14) . ?
Ga1 Cl4 2.183(5) . ?
Ga1 Cl2 2.208(6) . ?
C1 N1 1.332(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.490(2) . ?
N1 C5 1.334(2) . ?
Al02 O1_9 1.707(9) . ?
Al02 O1_4 1.716(8) . ?
Al02 O1_8 1.718(11) . ?
Al02 O1_3 1.7290(12) . ?
Al02 O1_2 1.731(5) . ?
Al02 O1_5 1.743(7) . ?
Al02 O1_7 1.744(9) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
N2 C6 1.282(2) . ?
N2 C1B 1.451(2) . ?
N3 C8 1.281(2) . ?
N3 C1A 1.455(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C8 1.491(2) . ?
C9 C8 1.481(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 C6 1.492(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1A C2A 1.399(2) . ?
C1A C6A 1.404(2) . ?
C1B C6B 1.402(2) . ?
C1B C2B 1.405(2) . ?
C2B C3B 1.391(2) . ?
C2B C7B 1.523(2) . ?
C2A C3A 1.396(2) . ?
C2A C7A 1.520(2) . ?
C3A C4A 1.384(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.381(3) . ?
C4A H4A 0.9500 . ?
C3B C4B 1.385(3) . ?
C3B H3B 0.9500 . ?
C5A C6A 1.392(2) . ?
C5A H5A 0.9500 . ?
C4B C5B 1.381(2) . ?
C4B H4B 0.9500 . ?
C6A C10A 1.511(2) . ?
C5B C6B 1.396(2) . ?
C5B H5B 0.9500 . ?
C7A C8A 1.524(3) . ?
C7A C9A 1.525(3) . ?
C7A H7AA 1.0000 . ?
C6B C10B 1.522(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7B C9B 1.523(4) . ?
C7B C8B 1.534(3) . ?
C7B H7BA 1.0000 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C10A C12A 1.530(2) . ?
C10A C11A 1.536(2) . ?
C10A H10A 1.0000 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C10B C12B 1.531(2) . ?
C10B C11B 1.533(2) . ?
C10B H10B 1.0000 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
O1_2 C1_2 1.356(5) . ?
C1_2 C3_2 1.549(5) . ?
C1_2 C2_2 1.560(5) . ?
C1_2 C4_2 1.561(5) . ?
C2_2 F3_2 1.310(5) . ?
C2_2 F1_2 1.327(5) . ?
C2_2 F2_2 1.340(3) . ?
C3_2 F4_2 1.313(5) . ?
C3_2 F5_2 1.331(6) . ?
C3_2 F6_2 1.337(3) . ?
C4_2 F9_2 1.322(7) . ?
C4_2 F7_2 1.327(4) . ?
C4_2 F8_2 1.338(5) . ?
O1_3 C1_3 1.3503(19) . ?
C1_3 C4_3 1.551(2) . ?
C1_3 C2_3 1.552(2) . ?
C1_3 C3_3 1.560(2) . ?
C2_3 F3_3 1.327(2) . ?
C2_3 F1_3 1.329(2) . ?
C2_3 F2_3 1.348(2) . ?
C3_3 F4_3 1.324(2) . ?
C3_3 F5_3 1.333(2) . ?
C3_3 F6_3 1.344(2) . ?
C4_3 F9_3 1.328(2) . ?
C4_3 F7_3 1.335(2) . ?
C4_3 F8_3 1.339(2) . ?
O1_4 C1_4 1.350(8) . ?
C1_4 C2_4 1.547(7) . ?
C1_4 C4_4 1.550(7) . ?
C1_4 C3_4 1.554(7) . ?
C2_4 F1_4 1.334(4) . ?
C2_4 F3_4 1.337(5) . ?
C2_4 F2_4 1.343(8) . ?
C3_4 F4_4 1.318(6) . ?
C3_4 F6_4 1.327(8) . ?
C3_4 F5_4 1.348(6) . ?
C4_4 F9_4 1.290(6) . ?
C4_4 F8_4 1.336(7) . ?
C4_4 F7_4 1.347(5) . ?
O1_5 C1_5 1.365(7) . ?
C1_5 C3_5 1.546(7) . ?
C1_5 C4_5 1.549(7) . ?
C1_5 C2_5 1.557(7) . ?
C2_5 F1_5 1.322(4) . ?
C2_5 F3_5 1.334(7) . ?
C2_5 F2_5 1.334(5) . ?
C3_5 F5_5 1.322(6) . ?
C3_5 F4_5 1.328(8) . ?
C3_5 F6_5 1.341(7) . ?
C4_5 F9_5 1.319(6) . ?
C4_5 F7_5 1.324(4) . ?
C4_5 F8_5 1.354(7) . ?
F1_6 C1_6 1.337(3) . ?
C1_6 C2_6 1.363(4) . ?
C1_6 C6_6 1.377(4) . ?
C2_6 C3_6 1.380(5) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.351(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.343(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.370(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
O1_7 C1_7 1.359(10) . ?
C1_7 C4_7 1.535(9) . ?
C1_7 C2_7 1.546(9) . ?
C1_7 C3_7 1.567(9) . ?
C2_7 F3_7 1.332(9) . ?
C2_7 F2_7 1.339(9) . ?
C2_7 F1_7 1.348(9) . ?
C3_7 F4_7 1.307(8) . ?
C3_7 F5_7 1.324(8) . ?
C3_7 F6_7 1.337(9) . ?
C4_7 F7_7 1.304(7) . ?
C4_7 F9_7 1.323(6) . ?
C4_7 F8_7 1.345(9) . ?
O1_8 C1_8 1.352(12) . ?
C1_8 C3_8 1.546(10) . ?
C1_8 C2_8 1.548(10) . ?
C1_8 C4_8 1.552(10) . ?
C2_8 F1_8 1.317(12) . ?
C2_8 F2_8 1.332(11) . ?
C2_8 F3_8 1.343(9) . ?
C3_8 F5_8 1.308(10) . ?
C3_8 F6_8 1.325(8) . ?
C3_8 F4_8 1.345(11) . ?
C4_8 F9_8 1.319(10) . ?
C4_8 F7_8 1.327(10) . ?
C4_8 F8_8 1.332(8) . ?
O1_9 C1_9 1.342(10) . ?
C1_9 C4_9 1.545(8) . ?
C1_9 C3_9 1.546(8) . ?
C1_9 C2_9 1.549(8) . ?
C2_9 F1_9 1.338(9) . ?
C2_9 F3_9 1.338(6) . ?
C2_9 F2_9 1.342(6) . ?
C3_9 F5_9 1.314(7) . ?
C3_9 F4_9 1.330(5) . ?
C3_9 F6_9 1.342(9) . ?
C4_9 F7_9 1.324(8) . ?
C4_9 F9_9 1.349(8) . ?
C4_9 F8_9 1.354(9) . ?

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
N1 Ga1 Cl3 103.0(3) . . ?
N1 Ga1 Cl1 151.04(16) . . ?
N1 Ga1 N3 76.11(5) . . ?
Cl3 Ga1 N3 104.8(2) . . ?
Cl1 Ga1 N3 95.28(17) . . ?
N1 Ga1 N2 75.78(5) . . ?
Cl3 Ga1 N2 97.24(17) . . ?
Cl1 Ga1 N2 101.4(2) . . ?
N3 Ga1 N2 147.43(5) . . ?
N1 Ga1 Cl4 140.9(4) . . ?
Cl3 Ga1 Cl4 115.97(18) . . ?
N3 Ga1 Cl4 95.81(13) . . ?
N2 Ga1 Cl4 95.66(18) . . ?
N1 Ga1 Cl2 97.37(15) . . ?
Cl1 Ga1 Cl2 111.47(18) . . ?
N3 Ga1 Cl2 100.92(17) . . ?
N2 Ga1 Cl2 98.69(16) . . ?
N1 C1 C2 120.35(14) . . ?
N1 C1 C6 113.40(13) . . ?
C2 C1 C6 126.25(14) . . ?
C1 N1 C5 122.17(13) . . ?
C1 N1 Ga1 118.38(10) . . ?
C5 N1 Ga1 117.63(10) . . ?
O1_9 Al02 O1_8 105.1(11) . . ?
O1_9 Al02 O1_3 109.6(6) . . ?
O1_4 Al02 O1_3 114.0(7) . . ?
O1_8 Al02 O1_3 106.9(8) . . ?
O1_4 Al02 O1_2 103.2(7) . . ?
O1_3 Al02 O1_2 107.9(3) . . ?
O1_4 Al02 O1_5 108.1(7) . . ?
O1_3 Al02 O1_5 104.2(4) . . ?
O1_2 Al02 O1_5 119.9(6) . . ?
O1_9 Al02 O1_7 107.8(9) . . ?
O1_8 Al02 O1_7 115.2(11) . . ?
O1_3 Al02 O1_7 111.9(8) . . ?
C3 C2 C1 118.52(14) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C6 N2 C1B 120.81(14) . . ?
C6 N2 Ga1 114.70(11) . . ?
C1B N2 Ga1 124.30(10) . . ?
C8 N3 C1A 119.79(14) . . ?
C8 N3 Ga1 115.03(11) . . ?
C1A N3 Ga1 125.18(10) . . ?
C2 C3 C4 120.19(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.33(15) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 120.42(14) . . ?
N1 C5 C8 113.19(13) . . ?
C4 C5 C8 126.37(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C8 C9 126.80(15) . . ?
N3 C8 C5 114.89(14) . . ?
C9 C8 C5 118.31(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C6 C1 115.07(14) . . ?
N2 C6 C7 126.80(15) . . ?
C1 C6 C7 118.13(14) . . ?
C2A C1A C6A 122.72(15) . . ?
C2A C1A N3 118.22(14) . . ?
C6A C1A N3 119.03(15) . . ?
C6B C1B C2B 122.51(15) . . ?
C6B C1B N2 120.12(14) . . ?
C2B C1B N2 117.36(14) . . ?
C3B C2B C1B 117.41(16) . . ?
C3B C2B C7B 120.43(16) . . ?
C1B C2B C7B 121.94(15) . . ?
C3A C2A C1A 117.24(16) . . ?
C3A C2A C7A 119.06(16) . . ?
C1A C2A C7A 123.69(15) . . ?
C4A C3A C2A 121.44(17) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C5A C4A C3A 119.79(16) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4B C3B C2B 121.56(16) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C4A C5A C6A 121.58(16) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C5B C4B C3B 119.64(15) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C5A C6A C1A 117.20(16) . . ?
C5A C6A C10A 119.87(15) . . ?
C1A C6A C10A 122.92(15) . . ?
C4B C5B C6B 121.71(15) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C2A C7A C8A 111.74(15) . . ?
C2A C7A C9A 110.82(16) . . ?
C8A C7A C9A 110.62(18) . . ?
C2A C7A H7AA 107.8 . . ?
C8A C7A H7AA 107.8 . . ?
C9A C7A H7AA 107.8 . . ?
C5B C6B C1B 117.17(15) . . ?
C5B C6B C10B 119.43(14) . . ?
C1B C6B C10B 123.40(14) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2B C7B C9B 109.62(19) . . ?
C2B C7B C8B 112.76(17) . . ?
C9B C7B C8B 110.93(19) . . ?
C2B C7B H7BA 107.8 . . ?
C9B C7B H7BA 107.8 . . ?
C8B C7B H7BA 107.8 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6A C10A C12A 110.60(15) . . ?
C6A C10A C11A 112.09(15) . . ?
C12A C10A C11A 110.40(15) . . ?
C6A C10A H10A 107.9 . . ?
C12A C10A H10A 107.9 . . ?
C11A C10A H10A 107.9 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C6B C10B C12B 111.11(13) . . ?
C6B C10B C11B 110.86(14) . . ?
C12B C10B C11B 110.19(14) . . ?
C6B C10B H10B 108.2 . . ?
C12B C10B H10B 108.2 . . ?
C11B C10B H10B 108.2 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C1_2 O1_2 Al02 147.7(7) . . ?
O1_2 C1_2 C3_2 111.3(5) . . ?
O1_2 C1_2 C2_2 108.6(4) . . ?
C3_2 C1_2 C2_2 109.4(3) . . ?
O1_2 C1_2 C4_2 110.4(5) . . ?
C3_2 C1_2 C4_2 108.8(3) . . ?
C2_2 C1_2 C4_2 108.2(3) . . ?
F3_2 C2_2 F1_2 107.3(3) . . ?
F3_2 C2_2 F2_2 107.4(3) . . ?
F1_2 C2_2 F2_2 107.1(3) . . ?
F3_2 C2_2 C1_2 111.1(3) . . ?
F1_2 C2_2 C1_2 111.1(3) . . ?
F2_2 C2_2 C1_2 112.5(3) . . ?
F4_2 C3_2 F5_2 106.9(4) . . ?
F4_2 C3_2 F6_2 107.4(4) . . ?
F5_2 C3_2 F6_2 107.6(4) . . ?
F4_2 C3_2 C1_2 111.1(3) . . ?
F5_2 C3_2 C1_2 110.5(3) . . ?
F6_2 C3_2 C1_2 113.0(3) . . ?
F9_2 C4_2 F7_2 107.3(4) . . ?
F9_2 C4_2 F8_2 107.3(5) . . ?
F7_2 C4_2 F8_2 107.4(4) . . ?
F9_2 C4_2 C1_2 110.5(5) . . ?
F7_2 C4_2 C1_2 111.3(3) . . ?
F8_2 C4_2 C1_2 112.8(4) . . ?
C1_3 O1_3 Al02 145.58(10) . . ?
O1_3 C1_3 C4_3 111.23(13) . . ?
O1_3 C1_3 C2_3 111.10(14) . . ?
C4_3 C1_3 C2_3 109.10(14) . . ?
O1_3 C1_3 C3_3 107.28(13) . . ?
C4_3 C1_3 C3_3 109.03(13) . . ?
C2_3 C1_3 C3_3 109.04(14) . . ?
F3_3 C2_3 F1_3 107.58(16) . . ?
F3_3 C2_3 F2_3 107.39(15) . . ?
F1_3 C2_3 F2_3 107.17(15) . . ?
F3_3 C2_3 C1_3 111.05(15) . . ?
F1_3 C2_3 C1_3 111.48(14) . . ?
F2_3 C2_3 C1_3 111.93(15) . . ?
F4_3 C3_3 F5_3 107.73(15) . . ?
F4_3 C3_3 F6_3 107.39(15) . . ?
F5_3 C3_3 F6_3 107.40(15) . . ?
F4_3 C3_3 C1_3 110.90(15) . . ?
F5_3 C3_3 C1_3 110.81(15) . . ?
F6_3 C3_3 C1_3 112.41(14) . . ?
F9_3 C4_3 F7_3 106.97(15) . . ?
F9_3 C4_3 F8_3 107.59(14) . . ?
F7_3 C4_3 F8_3 107.56(14) . . ?
F9_3 C4_3 C1_3 110.62(13) . . ?
F7_3 C4_3 C1_3 111.04(14) . . ?
F8_3 C4_3 C1_3 112.79(15) . . ?
C1_4 O1_4 Al02 149.7(12) . . ?
O1_4 C1_4 C2_4 110.9(9) . . ?
O1_4 C1_4 C4_4 111.1(10) . . ?
C2_4 C1_4 C4_4 109.4(5) . . ?
O1_4 C1_4 C3_4 106.8(8) . . ?
C2_4 C1_4 C3_4 109.2(5) . . ?
C4_4 C1_4 C3_4 109.3(5) . . ?
F1_4 C2_4 F3_4 107.1(3) . . ?
F1_4 C2_4 F2_4 105.8(5) . . ?
F3_4 C2_4 F2_4 108.3(5) . . ?
F1_4 C2_4 C1_4 110.7(3) . . ?
F3_4 C2_4 C1_4 112.1(4) . . ?
F2_4 C2_4 C1_4 112.4(6) . . ?
F4_4 C3_4 F6_4 109.1(7) . . ?
F4_4 C3_4 F5_4 107.0(4) . . ?
F6_4 C3_4 F5_4 105.7(6) . . ?
F4_4 C3_4 C1_4 112.0(5) . . ?
F6_4 C3_4 C1_4 112.9(7) . . ?
F5_4 C3_4 C1_4 109.8(4) . . ?
F9_4 C4_4 F8_4 108.0(6) . . ?
F9_4 C4_4 F7_4 108.1(4) . . ?
F8_4 C4_4 F7_4 105.7(4) . . ?
F9_4 C4_4 C1_4 111.5(5) . . ?
F8_4 C4_4 C1_4 113.4(5) . . ?
F7_4 C4_4 C1_4 109.9(4) . . ?
C1_5 O1_5 Al02 149.2(10) . . ?
O1_5 C1_5 C3_5 110.9(7) . . ?
O1_5 C1_5 C4_5 108.4(8) . . ?
C3_5 C1_5 C4_5 110.4(5) . . ?
O1_5 C1_5 C2_5 108.8(7) . . ?
C3_5 C1_5 C2_5 108.8(5) . . ?
C4_5 C1_5 C2_5 109.4(4) . . ?
F1_5 C2_5 F3_5 109.1(5) . . ?
F1_5 C2_5 F2_5 107.0(3) . . ?
F3_5 C2_5 F2_5 107.1(5) . . ?
F1_5 C2_5 C1_5 111.0(3) . . ?
F3_5 C2_5 C1_5 110.1(5) . . ?
F2_5 C2_5 C1_5 112.3(4) . . ?
F5_5 C3_5 F4_5 108.1(4) . . ?
F5_5 C3_5 F6_5 105.4(5) . . ?
F4_5 C3_5 F6_5 107.2(6) . . ?
F5_5 C3_5 C1_5 111.8(4) . . ?
F4_5 C3_5 C1_5 110.3(5) . . ?
F6_5 C3_5 C1_5 113.7(5) . . ?
F9_5 C4_5 F7_5 107.9(4) . . ?
F9_5 C4_5 F8_5 106.6(5) . . ?
F7_5 C4_5 F8_5 107.7(4) . . ?
F9_5 C4_5 C1_5 111.2(4) . . ?
F7_5 C4_5 C1_5 110.5(4) . . ?
F8_5 C4_5 C1_5 112.7(6) . . ?
F1_6 C1_6 C2_6 120.4(3) . . ?
F1_6 C1_6 C6_6 118.1(3) . . ?
C2_6 C1_6 C6_6 121.4(2) . . ?
C1_6 C2_6 C3_6 118.0(3) . . ?
C1_6 C2_6 H2_6 121.0 . . ?
C3_6 C2_6 H2_6 121.0 . . ?
C4_6 C3_6 C2_6 120.8(3) . . ?
C4_6 C3_6 H3_6 119.6 . . ?
C2_6 C3_6 H3_6 119.6 . . ?
C5_6 C4_6 C3_6 120.6(3) . . ?
C5_6 C4_6 H4_6 119.7 . . ?
C3_6 C4_6 H4_6 119.7 . . ?
C4_6 C5_6 C6_6 120.7(3) . . ?
C4_6 C5_6 H5_6 119.6 . . ?
C6_6 C5_6 H5_6 119.6 . . ?
C5_6 C6_6 C1_6 118.4(2) . . ?
C5_6 C6_6 H6_6 120.8 . . ?
C1_6 C6_6 H6_6 120.8 . . ?
C1_7 O1_7 Al02 146.5(14) . . ?
O1_7 C1_7 C4_7 108.7(9) . . ?
O1_7 C1_7 C2_7 109.7(12) . . ?
C4_7 C1_7 C2_7 109.7(6) . . ?
O1_7 C1_7 C3_7 110.7(11) . . ?
C4_7 C1_7 C3_7 108.3(6) . . ?
C2_7 C1_7 C3_7 109.7(7) . . ?
F3_7 C2_7 F2_7 107.2(7) . . ?
F3_7 C2_7 F1_7 107.8(6) . . ?
F2_7 C2_7 F1_7 109.5(8) . . ?
F3_7 C2_7 C1_7 111.7(7) . . ?
F2_7 C2_7 C1_7 110.2(7) . . ?
F1_7 C2_7 C1_7 110.4(6) . . ?
F4_7 C3_7 F5_7 110.7(6) . . ?
F4_7 C3_7 F6_7 107.1(7) . . ?
F5_7 C3_7 F6_7 106.8(8) . . ?
F4_7 C3_7 C1_7 111.2(5) . . ?
F5_7 C3_7 C1_7 108.5(6) . . ?
F6_7 C3_7 C1_7 112.4(8) . . ?
F7_7 C4_7 F9_7 107.5(5) . . ?
F7_7 C4_7 F8_7 107.7(8) . . ?
F9_7 C4_7 F8_7 105.5(6) . . ?
F7_7 C4_7 C1_7 111.4(6) . . ?
F9_7 C4_7 C1_7 110.5(5) . . ?
F8_7 C4_7 C1_7 113.9(9) . . ?
C1_8 O1_8 Al02 148.4(17) . . ?
O1_8 C1_8 C3_8 105.2(11) . . ?
O1_8 C1_8 C2_8 110.9(14) . . ?
C3_8 C1_8 C2_8 110.1(7) . . ?
O1_8 C1_8 C4_8 110.2(13) . . ?
C3_8 C1_8 C4_8 110.6(8) . . ?
C2_8 C1_8 C4_8 109.8(7) . . ?
F1_8 C2_8 F2_8 109.4(15) . . ?
F1_8 C2_8 F3_8 106.9(13) . . ?
F2_8 C2_8 F3_8 107.0(10) . . ?
F1_8 C2_8 C1_8 111.9(10) . . ?
F2_8 C2_8 C1_8 110.5(13) . . ?
F3_8 C2_8 C1_8 110.9(7) . . ?
F5_8 C3_8 F6_8 110.7(9) . . ?
F5_8 C3_8 F4_8 106.0(11) . . ?
F6_8 C3_8 F4_8 107.4(10) . . ?
F5_8 C3_8 C1_8 112.3(9) . . ?
F6_8 C3_8 C1_8 111.0(7) . . ?
F4_8 C3_8 C1_8 109.2(8) . . ?
F9_8 C4_8 F7_8 105.6(8) . . ?
F9_8 C4_8 F8_8 109.1(9) . . ?
F7_8 C4_8 F8_8 110.8(9) . . ?
F9_8 C4_8 C1_8 110.9(7) . . ?
F7_8 C4_8 C1_8 109.1(8) . . ?
F8_8 C4_8 C1_8 111.2(7) . . ?
C1_9 O1_9 Al02 147.5(14) . . ?
O1_9 C1_9 C4_9 111.1(9) . . ?
O1_9 C1_9 C3_9 112.1(10) . . ?
C4_9 C1_9 C3_9 109.0(6) . . ?
O1_9 C1_9 C2_9 105.9(9) . . ?
C4_9 C1_9 C2_9 109.6(6) . . ?
C3_9 C1_9 C2_9 109.2(6) . . ?
F1_9 C2_9 F3_9 109.3(6) . . ?
F1_9 C2_9 F2_9 107.9(6) . . ?
F3_9 C2_9 F2_9 108.2(4) . . ?
F1_9 C2_9 C1_9 110.3(6) . . ?
F3_9 C2_9 C1_9 109.0(4) . . ?
F2_9 C2_9 C1_9 112.0(5) . . ?
F5_9 C3_9 F4_9 107.7(5) . . ?
F5_9 C3_9 F6_9 109.1(7) . . ?
F4_9 C3_9 F6_9 105.2(5) . . ?
F5_9 C3_9 C1_9 111.4(6) . . ?
F4_9 C3_9 C1_9 110.7(5) . . ?
F6_9 C3_9 C1_9 112.5(6) . . ?
F7_9 C4_9 F9_9 108.1(5) . . ?
F7_9 C4_9 F8_9 107.5(8) . . ?
F9_9 C4_9 F8_9 108.2(7) . . ?
F7_9 C4_9 C1_9 111.5(6) . . ?
F9_9 C4_9 C1_9 110.5(6) . . ?
F8_9 C4_9 C1_9 110.9(7) . . ?

####################################################################### 
# 
# 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_C2c_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2088450'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_vrf_PLAT213_C2c_a_sq            
;
PROBLEM: Atom F2_1            has ADP max/min Ratio .....        3.6 prolat
RESPONSE: This is due to disorder in one of the spectating counter ions
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C86 H46 Al2 F72 Ga O8 P3'
_chemical_formula_moiety         '2(C16 Al F36 O4), C54 H46 Ga P3 [+ solvent]'
_chemical_formula_weight         2791.81
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   49.8991(7)
_cell_length_b                   15.6251(2)
_cell_length_c                   28.3883(5)
_cell_angle_alpha                90.00
#;
#FinalCif V86 by Daniel Kratzert, Freiburg 2021,
#https://github.com/dkratzert/FinalCif
#;
_cell_angle_beta                 102.8230(10)
_cell_angle_gamma                90.00
_cell_volume                     21581.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.4365
_cell_measurement_theta_max      27.781
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             11008
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.883
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            126483
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_theta_min         0.837
_diffrn_reflns_theta_max         28.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28039
_reflns_number_gt                19473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX2_2014.11-0'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ShelXle (Hub̈schle 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+36.0287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   
;
PROBLEM: Atom F2_1            has ADP max/min Ratio .....        3.6 prolat
RESPONSE: This is due to disorder in one of the spectating counter ions
;
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         28039
_refine_ls_number_parameters     2018
_refine_ls_number_restraints     22486
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_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_
_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
O1_16 O 0.29985(4) 0.18145(11) 0.22811(6) 0.0262(4) Uani 1 1 d D U . . .
C1_16 C 0.29447(6) 0.10285(16) 0.24341(9) 0.0285(5) Uani 1 1 d D U . . .
C2_16 C 0.28038(6) 0.04550(17) 0.20056(10) 0.0339(6) Uani 1 1 d D U . . .
F1_16 F 0.26083(4) 0.08858(11) 0.17035(6) 0.0424(4) Uani 1 1 d D U . . .
F2_16 F 0.26884(5) -0.02443(12) 0.21454(7) 0.0533(5) Uani 1 1 d D U . . .
F3_16 F 0.29827(4) 0.01975(11) 0.17504(6) 0.0401(4) Uani 1 1 d D U . . .
C3_16 C 0.32149(7) 0.05988(18) 0.27099(10) 0.0373(7) Uani 1 1 d D U . . .
F4_16 F 0.33057(4) 0.09575(12) 0.31404(6) 0.0504(5) Uani 1 1 d D U . . .
F5_16 F 0.34106(4) 0.06803(13) 0.24634(7) 0.0478(5) Uani 1 1 d D U . . .
F6_16 F 0.31833(5) -0.02357(11) 0.27812(7) 0.0513(5) Uani 1 1 d D U . . .
C4_16 C 0.27474(7) 0.11389(19) 0.27830(10) 0.0376(7) Uani 1 1 d D U . . .
F7_16 F 0.28285(4) 0.17779(12) 0.30898(6) 0.0431(4) Uani 1 1 d D U . . .
F8_16 F 0.27345(5) 0.04412(12) 0.30468(7) 0.0574(6) Uani 1 1 d D U . . .
F9_16 F 0.24937(4) 0.13207(13) 0.25381(7) 0.0478(5) Uani 1 1 d D U . . .
O1_14 O 0.32167(4) 0.33961(12) 0.21088(7) 0.0322(4) Uani 1 1 d D U . . .
C1_14 C 0.33740(6) 0.37548(18) 0.25087(11) 0.0407(7) Uani 1 1 d D U . . .
C2_14 C 0.33776(9) 0.4734(2) 0.24241(14) 0.0627(11) Uani 1 1 d D U . . .
F1_14 F 0.33984(5) 0.49218(13) 0.19825(8) 0.0702(7) Uani 1 1 d D U . . .
F2_14 F 0.35839(6) 0.51208(13) 0.27340(9) 0.0854(10) Uani 1 1 d D U . . .
F3_14 F 0.31424(6) 0.50894(13) 0.24879(9) 0.0756(8) Uani 1 1 d D U . . .
C3_14 C 0.32586(8) 0.3571(2) 0.29621(12) 0.0526(9) Uani 1 1 d D U . . .
F4_14 F 0.33277(5) 0.27895(13) 0.31318(7) 0.0558(5) Uani 1 1 d D U . . .
F5_14 F 0.29855(5) 0.36213(14) 0.28570(7) 0.0598(6) Uani 1 1 d D U . . .
F6_14 F 0.33521(6) 0.41217(15) 0.33209(8) 0.0806(8) Uani 1 1 d D U . . .
C4_14 C 0.36736(7) 0.3413(2) 0.25918(14) 0.0561(10) Uani 1 1 d D U . . .
F7_14 F 0.36733(4) 0.25715(13) 0.25375(8) 0.0586(6) Uani 1 1 d D U . . .
F8_14 F 0.38205(5) 0.35921(15) 0.30369(9) 0.0748(8) Uani 1 1 d D U . . .
F9_14 F 0.38036(5) 0.37560(17) 0.22752(9) 0.0736(7) Uani 1 1 d D U . . .
O1_6 O 0.27963(4) 0.27193(11) 0.13954(6) 0.0254(4) Uani 1 1 d D U . . .
C1_6 C 0.25766(5) 0.32462(16) 0.12691(9) 0.0259(5) Uani 1 1 d D U . . .
C2_6 C 0.26685(6) 0.41912(17) 0.12505(10) 0.0321(6) Uani 1 1 d D U . . .
F1_6 F 0.27371(4) 0.45349(10) 0.16903(7) 0.0404(4) Uani 1 1 d D U . . .
F2_6 F 0.24694(4) 0.46830(11) 0.09888(7) 0.0423(4) Uani 1 1 d D U . . .
F3_6 F 0.28862(3) 0.42539(11) 0.10547(7) 0.0399(4) Uani 1 1 d D U . . .
C3_6 C 0.24151(6) 0.29763(18) 0.07563(10) 0.0313(6) Uani 1 1 d D U . . .
F4_6 F 0.23972(4) 0.21281(10) 0.07195(6) 0.0369(4) Uani 1 1 d D U . . .
F5_6 F 0.25398(4) 0.32506(12) 0.04175(6) 0.0398(4) Uani 1 1 d D U . . .
F6_6 F 0.21582(3) 0.32834(12) 0.06497(7) 0.0428(4) Uani 1 1 d D U . . .
C4_6 C 0.23863(6) 0.31639(18) 0.16289(10) 0.0322(6) Uani 1 1 d D U . . .
F7_6 F 0.22563(3) 0.24112(11) 0.15790(6) 0.0390(4) Uani 1 1 d D U . . .
F8_6 F 0.21949(4) 0.37725(12) 0.15748(7) 0.0440(4) Uani 1 1 d D U . . .
F9_6 F 0.25319(4) 0.32008(12) 0.20827(6) 0.0395(4) Uani 1 1 d D U . . .
O1_13 O 0.4573(4) 0.1754(12) -0.1438(5) 0.0573(17) Uani 0.322(4) 1 d D U P A 2
C1_13 C 0.4689(2) 0.1153(7) -0.1655(4) 0.0428(10) Uani 0.322(4) 1 d D U P A 2
C2_13 C 0.4480(3) 0.0877(8) -0.2110(4) 0.074(3) Uani 0.322(4) 1 d D U P A 2
F1_13 F 0.4307(3) 0.0305(9) -0.1977(5) 0.121(4) Uani 0.322(4) 1 d D U P A 2
F2_13 F 0.4604(3) 0.0492(9) -0.2426(4) 0.117(4) Uani 0.322(4) 1 d D U P A 2
F3_13 F 0.4322(3) 0.1494(7) -0.2330(3) 0.086(3) Uani 0.322(4) 1 d D U P A 2
C3_13 C 0.4937(3) 0.1604(10) -0.1815(5) 0.104(4) Uani 0.322(4) 1 d D U P A 2
F4_13 F 0.5071(3) 0.2072(12) -0.1448(5) 0.177(7) Uani 0.322(4) 1 d D U P A 2
F5_13 F 0.4820(3) 0.2134(10) -0.2166(5) 0.128(4) Uani 0.322(4) 1 d D U P A 2
F6_13 F 0.5103(3) 0.1043(14) -0.1936(6) 0.199(8) Uani 0.322(4) 1 d D U P A 2
C4_13 C 0.4800(2) 0.0372(6) -0.1341(4) 0.068(3) Uani 0.322(4) 1 d D U P A 2
F7_13 F 0.50374(17) 0.0617(6) -0.1060(3) 0.077(2) Uani 0.322(4) 1 d D U P A 2
F8_13 F 0.4801(4) -0.0325(7) -0.1609(3) 0.156(7) Uani 0.322(4) 1 d D U P A 2
F9_13 F 0.4641(3) 0.0119(13) -0.1053(6) 0.086(3) Uani 0.322(4) 1 d D U P A 2
O1_8 O 0.44139(6) 0.31715(19) -0.10925(15) 0.0551(10) Uani 0.832(2) 1 d D U P A
1
C1_8 C 0.44632(6) 0.3938(2) -0.12702(12) 0.0265(6) Uani 0.832(2) 1 d D U P A 1
C2_8 C 0.46946(7) 0.3889(2) -0.15539(13) 0.0303(7) Uani 0.832(2) 1 d D U P A 1
F1_8 F 0.48990(4) 0.34060(14) -0.13229(8) 0.0384(5) Uani 0.832(2) 1 d D U P A 1
F2_8 F 0.48009(5) 0.46484(15) -0.16091(11) 0.0563(7) Uani 0.832(2) 1 d D U P A
1
F3_8 F 0.46040(5) 0.35323(19) -0.19815(8) 0.0510(6) Uani 0.832(2) 1 d D U P A 1
C3_8 C 0.41974(7) 0.4273(3) -0.16012(13) 0.0448(9) Uani 0.832(2) 1 d D U P A 1
F4_8 F 0.40154(8) 0.4511(3) -0.13519(15) 0.0596(10) Uani 0.832(2) 1 d D U P A 1
F5_8 F 0.40825(5) 0.3702(3) -0.19074(12) 0.0860(12) Uani 0.832(2) 1 d D U P A 1
F6_8 F 0.42551(6) 0.4953(2) -0.18669(11) 0.0693(9) Uani 0.832(2) 1 d D U P A 1
C4_8 C 0.45478(9) 0.4579(4) -0.08466(17) 0.0545(13) Uani 0.832(2) 1 d D U P A 1
F7_8 F 0.43925(6) 0.4473(3) -0.05283(11) 0.0740(11) Uani 0.832(2) 1 d D U P A 1
F8_8 F 0.45262(7) 0.5394(2) -0.09818(16) 0.0771(11) Uani 0.832(2) 1 d D U P A 1
F9_8 F 0.48102(6) 0.4456(3) -0.06188(12) 0.0938(13) Uani 0.832(2) 1 d D U P A 1
O1_4 O 0.4526(3) 0.3253(8) -0.0974(8) 0.0551(10) Uani 0.168(2) 1 d D U P A 2
C1_4 C 0.4411(2) 0.3968(8) -0.1194(4) 0.0265(6) Uani 0.168(2) 1 d D U P A 2
C2_4 C 0.4549(3) 0.4787(9) -0.0940(5) 0.049(3) Uani 0.168(2) 1 d D U P A 2
F1_4 F 0.4504(3) 0.4877(11) -0.0497(4) 0.057(3) Uani 0.168(2) 1 d D U P A 2
F2_4 F 0.4436(3) 0.5406(7) -0.1248(5) 0.047(3) Uani 0.168(2) 1 d D U P A 2
F3_4 F 0.4817(3) 0.4771(15) -0.0879(6) 0.0938(13) Uani 0.168(2) 1 d D U P A 2
C3_4 C 0.4408(3) 0.4023(9) -0.1739(4) 0.054(3) Uani 0.168(2) 1 d D U P A 2
F4_4 F 0.4338(4) 0.3255(8) -0.1930(5) 0.088(5) Uani 0.168(2) 1 d D U P A 2
F5_4 F 0.4663(3) 0.4211(13) -0.1792(6) 0.070(3) Uani 0.168(2) 1 d D U P A 2
F6_4 F 0.4183(2) 0.4446(7) -0.1993(4) 0.041(2) Uani 0.168(2) 1 d D U P A 2
C4_4 C 0.4108(2) 0.4074(10) -0.1136(5) 0.052(3) Uani 0.168(2) 1 d D U P A 2
F7_4 F 0.3948(2) 0.3565(10) -0.1439(4) 0.067(4) Uani 0.168(2) 1 d D U P A 2
F8_4 F 0.3996(4) 0.4828(10) -0.1265(8) 0.059(4) Uani 0.168(2) 1 d D U P A 2
F9_4 F 0.4082(2) 0.3909(8) -0.0691(4) 0.053(3) Uani 0.168(2) 1 d D U P A 2
O1_3 O 0.41829(17) 0.1799(7) -0.0887(5) 0.0469(9) Uani 0.319(4) 1 d D U P A 1
C1_3 C 0.3962(2) 0.1576(7) -0.0719(4) 0.037(3) Uani 0.319(4) 1 d D U P A 1
C2_3 C 0.3994(2) 0.0702(7) -0.0468(5) 0.071(3) Uani 0.319(4) 1 d D U P A 1
F1_3 F 0.3917(2) 0.0041(6) -0.0762(5) 0.098(3) Uani 0.319(4) 1 d D U P A 1
F2_3 F 0.3815(3) 0.0616(8) -0.0188(5) 0.131(5) Uani 0.319(4) 1 d D U P A 1
F3_3 F 0.42610(19) 0.0527(6) -0.0285(4) 0.094(3) Uani 0.319(4) 1 d D U P A 1
C3_3 C 0.3939(3) 0.2283(7) -0.0340(4) 0.066(3) Uani 0.319(4) 1 d D U P A 1
F4_3 F 0.3984(3) 0.3040(5) -0.0525(4) 0.096(3) Uani 0.319(4) 1 d D U P A 1
F5_3 F 0.4131(2) 0.2058(10) 0.0069(3) 0.103(4) Uani 0.319(4) 1 d D U P A 1
F6_3 F 0.3718(3) 0.2329(12) -0.0203(6) 0.079(3) Uani 0.319(4) 1 d D U P A 1
C4_3 C 0.3703(2) 0.1554(7) -0.1135(4) 0.068(3) Uani 0.319(4) 1 d D U P A 1
F7_3 F 0.36103(15) 0.2309(5) -0.1260(2) 0.0540(18) Uani 0.319(4) 1 d D U P A 1
F8_3 F 0.34836(18) 0.1242(9) -0.0982(5) 0.150(5) Uani 0.319(4) 1 d D U P A 1
F9_3 F 0.3712(3) 0.1072(9) -0.1490(4) 0.142(6) Uani 0.319(4) 1 d D U P A 1
O1_1 O 0.42498(8) 0.1575(3) -0.07926(19) 0.0469(9) Uani 0.681(4) 1 d D U P A 2
C1_1 C 0.39903(11) 0.1482(4) -0.0761(2) 0.0294(12) Uani 0.681(4) 1 d D U P A 2
C2_1 C 0.39391(16) 0.0516(4) -0.0736(3) 0.0763(19) Uani 0.681(4) 1 d D U P A 2
F1_1 F 0.39116(17) 0.0170(3) -0.11663(19) 0.151(3) Uani 0.681(4) 1 d D U P A 2
F2_1 F 0.37084(11) 0.0398(5) -0.0556(3) 0.138(3) Uani 0.681(4) 1 d D U P A 2
F3_1 F 0.41380(11) 0.0132(3) -0.04475(18) 0.0803(13) Uani 0.681(4) 1 d D U P A
2
C3_1 C 0.39338(15) 0.1908(5) -0.0305(2) 0.0710(19) Uani 0.681(4) 1 d D U P A 2
F4_1 F 0.40676(14) 0.2685(4) -0.0239(2) 0.1111(17) Uani 0.681(4) 1 d D U P A 2
F5_1 F 0.40364(11) 0.1403(4) 0.00829(13) 0.0825(15) Uani 0.681(4) 1 d D U P A 2
F6_1 F 0.36790(14) 0.2045(7) -0.0323(3) 0.122(3) Uani 0.681(4) 1 d D U P A 2
C4_1 C 0.37939(10) 0.1868(4) -0.12118(19) 0.0490(13) Uani 0.681(4) 1 d D U P A
2
F7_1 F 0.37839(7) 0.2726(2) -0.11846(12) 0.0590(10) Uani 0.681(4) 1 d D U P A 2
F8_1 F 0.35374(9) 0.1631(4) -0.12515(19) 0.1050(18) Uani 0.681(4) 1 d D U P A 2
F9_1 F 0.38810(9) 0.1689(3) -0.16024(10) 0.0647(10) Uani 0.681(4) 1 d D U P A 2
O1_7 O 0.47311(16) 0.1918(6) -0.0387(3) 0.0571(10) Uani 0.371(3) 1 d D U P A 2
C1_7 C 0.4941(2) 0.2062(6) -0.0010(4) 0.046(3) Uani 0.371(3) 1 d D U P A 2
C2_7 C 0.4888(3) 0.1583(8) 0.0434(4) 0.101(4) Uani 0.371(3) 1 d D U P A 2
F1_7 F 0.4708(3) 0.1948(11) 0.0627(5) 0.132(4) Uani 0.371(3) 1 d D U P A 2
F2_7 F 0.5145(3) 0.1507(6) 0.0741(3) 0.141(4) Uani 0.371(3) 1 d D U P A 2
F3_7 F 0.4802(3) 0.0800(6) 0.0309(5) 0.137(3) Uani 0.371(3) 1 d D U P A 2
C3_7 C 0.5237(2) 0.1738(7) -0.0007(5) 0.083(3) Uani 0.371(3) 1 d D U P A 2
F4_7 F 0.5351(2) 0.2114(8) -0.0341(5) 0.113(3) Uani 0.371(3) 1 d D U P A 2
F5_7 F 0.52269(18) 0.0902(4) -0.0057(3) 0.098(3) Uani 0.371(3) 1 d D U P A 2
F6_7 F 0.54155(18) 0.1910(7) 0.0403(4) 0.112(3) Uani 0.371(3) 1 d D U P A 2
C4_7 C 0.49619(19) 0.3036(6) 0.0111(3) 0.045(2) Uani 0.371(3) 1 d D U P A 2
F7_7 F 0.50753(17) 0.3409(5) -0.0215(3) 0.090(2) Uani 0.371(3) 1 d D U P A 2
F8_7 F 0.50955(18) 0.3147(5) 0.0573(3) 0.096(2) Uani 0.371(3) 1 d D U P A 2
F9_7 F 0.47142(14) 0.3372(4) 0.00616(17) 0.0564(17) Uani 0.371(3) 1 d D U P A 2
O1_5 O 0.47807(9) 0.2283(3) -0.04438(15) 0.0571(10) Uani 0.629(3) 1 d D U P A 1
C1_5 C 0.49537(13) 0.2089(4) -0.0035(2) 0.0372(15) Uani 0.629(3) 1 d D U P A 1
C2_5 C 0.52071(14) 0.1773(4) -0.0221(2) 0.0545(15) Uani 0.629(3) 1 d D U P A 1
F1_5 F 0.51832(10) 0.0997(3) -0.0397(2) 0.0871(14) Uani 0.629(3) 1 d D U P A 1
F2_5 F 0.54319(9) 0.1791(4) 0.01007(18) 0.0774(13) Uani 0.629(3) 1 d D U P A 1
F3_5 F 0.52455(11) 0.2257(4) -0.05889(17) 0.0819(15) Uani 0.629(3) 1 d D U P A
1
C3_5 C 0.50412(14) 0.2883(4) 0.0281(2) 0.0568(16) Uani 0.629(3) 1 d D U P A 1
F4_5 F 0.48310(10) 0.3320(4) 0.0330(2) 0.0998(17) Uani 0.629(3) 1 d D U P A 1
F5_5 F 0.51995(8) 0.3409(2) 0.01016(16) 0.0587(10) Uani 0.629(3) 1 d D U P A 1
F6_5 F 0.51856(11) 0.2629(4) 0.07270(15) 0.0987(17) Uani 0.629(3) 1 d D U P A 1
C4_5 C 0.48428(14) 0.1382(5) 0.0228(2) 0.0679(19) Uani 0.629(3) 1 d D U P A 1
F7_5 F 0.46509(15) 0.1682(6) 0.0433(2) 0.121(2) Uani 0.629(3) 1 d D U P A 1
F8_5 F 0.50396(11) 0.0984(4) 0.0550(2) 0.137(3) Uani 0.629(3) 1 d D U P A 1
F9_5 F 0.47233(8) 0.0766(2) -0.00672(18) 0.0782(13) Uani 0.629(3) 1 d D U P A 1
O1_2 O 0.46410(18) 0.1600(5) -0.1343(2) 0.0573(17) Uani 0.678(4) 1 d D U P A 1
C1_2 C 0.46546(12) 0.0999(4) -0.1669(2) 0.0428(10) Uani 0.678(4) 1 d D U P A 1
C2_2 C 0.45001(11) 0.0191(3) -0.1563(2) 0.0600(14) Uani 0.678(4) 1 d D U P A 1
F1_2 F 0.45419(11) 0.0066(6) -0.1099(3) 0.0766(17) Uani 0.678(4) 1 d D U P A 1
F2_2 F 0.45657(14) -0.0499(3) -0.1780(3) 0.119(2) Uani 0.678(4) 1 d D U P A 1
F3_2 F 0.42256(9) 0.0304(3) -0.1714(2) 0.0950(17) Uani 0.678(4) 1 d D U P A 1
C3_2 C 0.45290(17) 0.1333(5) -0.2180(2) 0.080(2) Uani 0.678(4) 1 d D U P A 1
F4_2 F 0.46962(16) 0.1838(4) -0.23508(19) 0.107(2) Uani 0.678(4) 1 d D U P A 1
F5_2 F 0.43035(14) 0.1765(4) -0.2168(2) 0.1115(19) Uani 0.678(4) 1 d D U P A 1
F6_2 F 0.44700(16) 0.0704(5) -0.2502(2) 0.133(2) Uani 0.678(4) 1 d D U P A 1
C4_2 C 0.49596(11) 0.0754(4) -0.16409(18) 0.0613(15) Uani 0.678(4) 1 d D U P A
1
F7_2 F 0.51125(11) 0.1456(4) -0.1620(2) 0.1006(18) Uani 0.678(4) 1 d D U P A 1
F8_2 F 0.49903(12) 0.0321(3) -0.20289(18) 0.101(2) Uani 0.678(4) 1 d D U P A 1
F9_2 F 0.50532(9) 0.0217(4) -0.12771(18) 0.0888(16) Uani 0.678(4) 1 d D U P A 1
Ga1 Ga 0.35447(2) 0.36893(2) 0.56873(2) 0.02119(7) Uani 1 1 d . . . . .
H1 H 0.3476(6) 0.4444(18) 0.5952(10) 0.025 Uiso 1 1 d . U . . .
Al1 Al 0.45116(2) 0.21522(5) -0.09208(3) 0.02591(17) Uani 1 1 d D . . . .
Al2 Al 0.30806(2) 0.24552(5) 0.18402(3) 0.02229(15) Uani 1 1 d D . . . .
P1 P 0.31096(2) 0.30122(4) 0.53858(2) 0.02084(13) Uani 1 1 d . . . . .
P2 P 0.37518(2) 0.42044(4) 0.50637(2) 0.02210(13) Uani 1 1 d . . . . .
P3 P 0.38538(2) 0.28889(5) 0.62918(2) 0.02467(14) Uani 1 1 d . . . . .
C01F C 0.35439(6) 0.28220(18) 0.75052(10) 0.0296(6) Uani 1 1 d . . . . .
H01F H 0.355330 0.315988 0.778658 0.036 Uiso 1 1 calc R U . . .
C01G C 0.31077(5) 0.20348(16) 0.50467(9) 0.0233(5) Uani 1 1 d . . . . .
C01H C 0.29558(5) 0.27900(16) 0.58920(9) 0.0227(5) Uani 1 1 d . . . . .
C01I C 0.28118(5) 0.20329(17) 0.59111(9) 0.0253(5) Uani 1 1 d . . . . .
H01I H 0.279123 0.162872 0.565559 0.030 Uiso 1 1 calc R U . . .
C01J C 0.36719(5) 0.25766(16) 0.67500(9) 0.0235(5) Uani 1 1 d . . . . .
C01K C 0.38237(5) 0.34251(17) 0.46398(9) 0.0245(5) Uani 1 1 d . . . . .
C01N C 0.36865(5) 0.30760(17) 0.71599(9) 0.0260(5) Uani 1 1 d . . . . .
H01N H 0.379288 0.358581 0.720394 0.031 Uiso 1 1 calc R U . . .
C01O C 0.26817(5) 0.41958(17) 0.51482(10) 0.0266(5) Uani 1 1 d . . . . .
H01O H 0.264076 0.405715 0.545040 0.032 Uiso 1 1 calc R U . . .
C01P C 0.29824(5) 0.33904(17) 0.62651(9) 0.0258(5) Uani 1 1 d . . . . .
H01P H 0.308005 0.390841 0.625106 0.031 Uiso 1 1 calc R U . . .
C01Q C 0.40864(6) 0.55665(18) 0.54510(10) 0.0297(6) Uani 1 1 d . . . . .
H01Q H 0.393031 0.591853 0.533621 0.036 Uiso 1 1 calc R U . . .
C01S C 0.25285(6) 0.48109(18) 0.48536(11) 0.0332(6) Uani 1 1 d . . . . .
H01S H 0.238177 0.509021 0.495480 0.040 Uiso 1 1 calc R U . . .
C01T C 0.40723(5) 0.46894(17) 0.53659(9) 0.0250(5) Uani 1 1 d . . . . .
C01V C 0.33889(6) 0.20835(19) 0.74418(10) 0.0315(6) Uani 1 1 d . . . . .
H01V H 0.329207 0.191369 0.767928 0.038 Uiso 1 1 calc R U . . .
C01W C 0.29278(5) 0.19050(17) 0.46021(9) 0.0260(5) Uani 1 1 d . . . . .
H01W H 0.279465 0.232844 0.447530 0.031 Uiso 1 1 calc R U . . .
C01X C 0.43980(6) 0.3242(2) 0.67292(10) 0.0373(7) Uani 1 1 d . . . . .
H01X H 0.443277 0.265655 0.667569 0.045 Uiso 1 1 calc R U . . .
C01Y C 0.29421(6) 0.11604(18) 0.43439(10) 0.0305(6) Uani 1 1 d . . . . .
H01Y H 0.282116 0.107783 0.403798 0.037 Uiso 1 1 calc R U . . .
C020 C 0.39944(5) 0.19259(18) 0.61013(10) 0.0296(6) Uani 1 1 d . . . . .
C022 C 0.28966(5) 0.37808(16) 0.49983(9) 0.0237(5) Uani 1 1 d . . . . .
C023 C 0.43321(6) 0.5925(2) 0.57066(11) 0.0370(7) Uani 1 1 d . . . . .
H023 H 0.434323 0.652210 0.576961 0.044 Uiso 1 1 calc R U . . .
C025 C 0.26987(5) 0.18738(18) 0.63072(10) 0.0282(5) Uani 1 1 d . . . . .
H025 H 0.260270 0.135400 0.632519 0.034 Uiso 1 1 calc R U . . .
C026 C 0.29544(5) 0.39897(17) 0.45529(9) 0.0269(5) Uani 1 1 d . . . . .
H026 H 0.309948 0.370734 0.444821 0.032 Uiso 1 1 calc R U . . .
C027 C 0.27248(5) 0.24682(18) 0.66757(10) 0.0298(6) Uani 1 1 d . . . . .
H027 H 0.264570 0.235606 0.694447 0.036 Uiso 1 1 calc R U . . .
C028 C 0.33932(5) 0.55914(17) 0.49647(10) 0.0284(5) Uani 1 1 d . . . . .
H028 H 0.339558 0.551264 0.529741 0.034 Uiso 1 1 calc R U . . .
C029 C 0.40844(6) 0.4440(2) 0.66536(10) 0.0331(6) Uani 1 1 d . . . . .
H029 H 0.390491 0.466940 0.654658 0.040 Uiso 1 1 calc R U . . .
C02A C 0.28656(6) 0.32248(18) 0.66549(10) 0.0289(6) Uani 1 1 d . . . . .
H02A H 0.288222 0.363151 0.690853 0.035 Uiso 1 1 calc R U . . .
C02B C 0.32997(5) 0.14015(17) 0.52322(10) 0.0279(5) Uani 1 1 d . . . . .
H02B H 0.342303 0.148409 0.553573 0.033 Uiso 1 1 calc R U . . .
C02E C 0.32435(6) 0.62546(18) 0.47115(11) 0.0329(6) Uani 1 1 d . . . . .
H02E H 0.314335 0.663357 0.487001 0.039 Uiso 1 1 calc R U . . .
C02F C 0.41342(5) 0.35801(19) 0.65749(9) 0.0292(6) Uani 1 1 d . . . . .
C02M C 0.35140(6) 0.18351(17) 0.66864(10) 0.0292(6) Uani 1 1 d . . . . .
H02M H 0.350251 0.149758 0.640427 0.035 Uiso 1 1 calc R U . . .
C02O C 0.33111(6) 0.06548(18) 0.49760(11) 0.0341(6) Uani 1 1 d . . . . .
H02O H 0.344100 0.022324 0.510402 0.041 Uiso 1 1 calc R U . . .
C02S C 0.35405(5) 0.50395(16) 0.47321(9) 0.0243(5) Uani 1 1 d . . . . .
C02T C 0.35357(5) 0.51505(17) 0.42442(10) 0.0282(5) Uani 1 1 d . . . . .
H02T H 0.363495 0.477129 0.408422 0.034 Uiso 1 1 calc R U . . .
C02V C 0.36475(6) 0.27344(18) 0.45024(9) 0.0287(6) Uani 1 1 d . . . . .
H02V H 0.349116 0.266839 0.463846 0.034 Uiso 1 1 calc R U . . .
C02W C 0.40110(6) 0.18250(19) 0.56201(10) 0.0317(6) Uani 1 1 d . . . . .
H02W H 0.394022 0.225473 0.538918 0.038 Uiso 1 1 calc R U . . .
C02X C 0.31325(6) 0.05385(18) 0.45321(11) 0.0335(6) Uani 1 1 d . . . . .
H02X H 0.314096 0.002657 0.435543 0.040 Uiso 1 1 calc R U . . .
C02Z C 0.25872(6) 0.50222(18) 0.44140(10) 0.0327(6) Uani 1 1 d . . . . .
H02Z H 0.248236 0.544806 0.421578 0.039 Uiso 1 1 calc R U . . .
C032 C 0.39257(6) 0.2235(2) 0.39722(11) 0.0371(7) Uani 1 1 d . . . . .
H032 H 0.396183 0.182617 0.374673 0.045 Uiso 1 1 calc R U . . .
C033 C 0.28005(6) 0.46081(18) 0.42636(10) 0.0316(6) Uani 1 1 d . . . . .
H033 H 0.284072 0.475006 0.396126 0.038 Uiso 1 1 calc R U . . .
C036 C 0.41005(6) 0.2920(2) 0.41024(11) 0.0391(7) Uani 1 1 d . . . . .
H036 H 0.425554 0.298303 0.396252 0.047 Uiso 1 1 calc R U . . .
C038 C 0.45584(6) 0.5411(2) 0.58674(11) 0.0362(7) Uani 1 1 d . . . . .
H038 H 0.472551 0.565759 0.604044 0.043 Uiso 1 1 calc R U . . .
C039 C 0.41312(6) 0.1095(2) 0.54800(12) 0.0401(7) Uani 1 1 d . . . . .
H039 H 0.414099 0.102421 0.515188 0.048 Uiso 1 1 calc R U . . .
C03C C 0.42363(6) 0.0473(2) 0.58127(12) 0.0429(7) Uani 1 1 d . . . . .
H03C H 0.432028 -0.002200 0.571458 0.052 Uiso 1 1 calc R U . . .
C03D C 0.40526(6) 0.35230(19) 0.44369(10) 0.0330(6) Uani 1 1 d . . . . .
H03D H 0.417397 0.399334 0.452551 0.040 Uiso 1 1 calc R U . . .
C03E C 0.32397(6) 0.63656(19) 0.42251(11) 0.0341(6) Uani 1 1 d . . . . .
H03E H 0.313645 0.682090 0.405115 0.041 Uiso 1 1 calc R U . . .
C03F C 0.33742(6) 0.15885(19) 0.70316(10) 0.0337(6) Uani 1 1 d . . . . .
H03F H 0.326776 0.107889 0.698842 0.040 Uiso 1 1 calc R U . . .
C03I C 0.43010(5) 0.41743(19) 0.55314(10) 0.0290(6) Uani 1 1 d . . . . .
H03I H 0.429059 0.357462 0.547517 0.035 Uiso 1 1 calc R U . . .
C03J C 0.36976(6) 0.21440(19) 0.41701(10) 0.0350(6) Uani 1 1 d . . . . .
H03J H 0.357577 0.167608 0.407760 0.042 Uiso 1 1 calc R U . . .
C03K C 0.33850(6) 0.58190(18) 0.39923(10) 0.0323(6) Uani 1 1 d . . . . .
H03K H 0.338188 0.589992 0.365944 0.039 Uiso 1 1 calc R U . . .
C03L C 0.42971(7) 0.4958(2) 0.68879(11) 0.0425(8) Uani 1 1 d . . . . .
H03L H 0.426378 0.554347 0.694418 0.051 Uiso 1 1 calc R U . . .
C03M C 0.45441(6) 0.4542(2) 0.57790(10) 0.0347(6) Uani 1 1 d . . . . .
H03M H 0.470186 0.419467 0.588858 0.042 Uiso 1 1 calc R U . . .
C03O C 0.46099(6) 0.3777(3) 0.69634(11) 0.0452(8) Uani 1 1 d . . . . .
H03O H 0.479038 0.355478 0.706961 0.054 Uiso 1 1 calc R U . . .
C03P C 0.40991(6) 0.1287(2) 0.64365(11) 0.0379(7) Uani 1 1 d . . . . .
H03P H 0.408726 0.134659 0.676435 0.045 Uiso 1 1 calc R U . . .
C03Q C 0.42199(7) 0.0567(2) 0.62894(13) 0.0445(8) Uani 1 1 d . . . . .
H03Q H 0.429214 0.013471 0.651767 0.053 Uiso 1 1 calc R U . . .
C03S C 0.45595(7) 0.4621(3) 0.70410(11) 0.0476(9) Uani 1 1 d . . . . .
H03S H 0.470538 0.497935 0.720101 0.057 Uiso 1 1 calc R U . . .
O1_9 O 0.32995(4) 0.18915(12) 0.15618(7) 0.0300(4) Uani 1 1 d D U . . .
C1_9 C 0.34129(6) 0.18128(18) 0.11735(10) 0.0325(6) Uani 1 1 d D U . . .
C2_9 C 0.31872(6) 0.1681(2) 0.07041(10) 0.0397(7) Uani 1 1 d D U . . .
F1_9 F 0.30611(4) 0.24071(13) 0.05528(6) 0.0459(5) Uani 1 1 d D U . . .
F2_9 F 0.32881(5) 0.13628(14) 0.03428(7) 0.0549(5) Uani 1 1 d D U . . .
F3_9 F 0.29963(4) 0.11368(13) 0.07837(7) 0.0506(5) Uani 1 1 d D U . . .
C3_9 C 0.36060(7) 0.1027(2) 0.12537(12) 0.0485(8) Uani 1 1 d D U . . .
F4_9 F 0.37597(4) 0.10204(16) 0.17002(8) 0.0609(6) Uani 1 1 d D U . . .
F5_9 F 0.34625(5) 0.03052(13) 0.11950(8) 0.0604(6) Uani 1 1 d D U . . .
F6_9 F 0.37746(5) 0.10134(16) 0.09500(8) 0.0690(7) Uani 1 1 d D U . . .
C4_9 C 0.35800(6) 0.2629(2) 0.11117(12) 0.0443(8) Uani 1 1 d D U . . .
F7_9 F 0.38142(4) 0.26576(16) 0.14433(8) 0.0651(6) Uani 1 1 d D U . . .
F8_9 F 0.36426(4) 0.26728(15) 0.06795(8) 0.0587(6) Uani 1 1 d D U . . .
F9_9 F 0.34400(4) 0.33298(12) 0.11653(7) 0.0512(5) Uani 1 1 d D U . . .


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
O1_16 C1_16 1.349(3) . ?
O1_16 Al2 1.7218(18) . ?
C1_16 C2_16 1.548(4) . ?
C1_16 C3_16 1.553(4) . ?
C1_16 C4_16 1.554(4) . ?
C2_16 F1_16 1.330(3) . ?
C2_16 F3_16 1.331(3) . ?
C2_16 F2_16 1.336(3) . ?
C3_16 F5_16 1.328(3) . ?
C3_16 F4_16 1.329(3) . ?
C3_16 F6_16 1.334(3) . ?
C4_16 F7_16 1.328(3) . ?
C4_16 F8_16 1.332(3) . ?
C4_16 F9_16 1.332(4) . ?
O1_14 C1_14 1.350(3) . ?
O1_14 Al2 1.725(2) . ?
C1_14 C3_14 1.549(5) . ?
C1_14 C2_14 1.550(4) . ?
C1_14 C4_14 1.556(5) . ?
C2_14 F1_14 1.314(5) . ?
C2_14 F2_14 1.340(4) . ?
C2_14 F3_14 1.347(5) . ?
C3_14 F4_14 1.330(4) . ?
C3_14 F5_14 1.331(4) . ?
C3_14 F6_14 1.336(4) . ?
C4_14 F7_14 1.323(4) . ?
C4_14 F9_14 1.333(4) . ?
C4_14 F8_14 1.342(4) . ?
O1_6 C1_6 1.354(3) . ?
O1_6 Al2 1.7272(19) . ?
C1_6 C4_6 1.547(4) . ?
C1_6 C2_6 1.551(4) . ?
C1_6 C3_6 1.558(4) . ?
C2_6 F3_6 1.329(3) . ?
C2_6 F1_6 1.332(3) . ?
C2_6 F2_6 1.342(3) . ?
C3_6 F5_6 1.327(3) . ?
C3_6 F4_6 1.331(3) . ?
C3_6 F6_6 1.339(3) . ?
C4_6 F8_6 1.332(3) . ?
C4_6 F9_6 1.333(3) . ?
C4_6 F7_6 1.335(3) . ?
O1_13 C1_13 1.326(10) . ?
O1_13 Al1 1.685(10) . ?
C1_13 C2_13 1.531(11) . ?
C1_13 C4_13 1.542(11) . ?
C1_13 C3_13 1.575(11) . ?
C2_13 F3_13 1.313(11) . ?
C2_13 F2_13 1.341(11) . ?
C2_13 F1_13 1.353(12) . ?
C3_13 F6_13 1.304(12) . ?
C3_13 F5_13 1.326(12) . ?
C3_13 F4_13 1.328(12) . ?
C4_13 F9_13 1.322(11) . ?
C4_13 F7_13 1.328(11) . ?
C4_13 F8_13 1.329(10) . ?
O1_8 C1_8 1.344(4) . ?
O1_8 Al1 1.705(3) . ?
C1_8 C3_8 1.537(5) . ?
C1_8 C4_8 1.549(5) . ?
C1_8 C2_8 1.550(4) . ?
C2_8 F1_8 1.320(4) . ?
C2_8 F3_8 1.321(4) . ?
C2_8 F2_8 1.324(4) . ?
C3_8 F5_8 1.289(5) . ?
C3_8 F4_8 1.322(5) . ?
C3_8 F6_8 1.370(5) . ?
C4_8 F7_8 1.325(5) . ?
C4_8 F8_8 1.328(6) . ?
C4_8 F9_8 1.340(5) . ?
O1_4 C1_4 1.345(10) . ?
O1_4 Al1 1.729(11) . ?
C1_4 C3_4 1.545(11) . ?
C1_4 C2_4 1.554(12) . ?
C1_4 C4_4 1.566(11) . ?
C2_4 F3_4 1.311(13) . ?
C2_4 F1_4 1.333(12) . ?
C2_4 F2_4 1.341(13) . ?
C3_4 F4_4 1.331(12) . ?
C3_4 F5_4 1.348(12) . ?
C3_4 F6_4 1.361(12) . ?
C4_4 F7_4 1.307(12) . ?
C4_4 F8_4 1.320(12) . ?
C4_4 F9_4 1.323(12) . ?
O1_3 C1_3 1.341(10) . ?
O1_3 Al1 1.753(8) . ?
C1_3 C2_3 1.531(11) . ?
C1_3 C4_3 1.547(11) . ?
C1_3 C3_3 1.564(11) . ?
C2_3 F2_3 1.329(11) . ?
C2_3 F1_3 1.330(11) . ?
C2_3 F3_3 1.346(11) . ?
C3_3 F6_3 1.250(12) . ?
C3_3 F4_3 1.333(11) . ?
C3_3 F5_3 1.377(11) . ?
C4_3 F9_3 1.267(11) . ?
C4_3 F7_3 1.288(11) . ?
C4_3 F8_3 1.355(11) . ?
O1_1 C1_1 1.325(6) . ?
O1_1 Al1 1.692(4) . ?
C1_1 C2_1 1.535(8) . ?
C1_1 C3_1 1.536(7) . ?
C1_1 C4_1 1.550(7) . ?
C2_1 F3_1 1.286(8) . ?
C2_1 F1_1 1.316(8) . ?
C2_1 F2_1 1.371(8) . ?
C3_1 F6_1 1.279(8) . ?
C3_1 F5_1 1.360(7) . ?
C3_1 F4_1 1.379(8) . ?
C4_1 F9_1 1.307(6) . ?
C4_1 F8_1 1.313(6) . ?
C4_1 F7_1 1.344(6) . ?
O1_7 C1_7 1.339(9) . ?
O1_7 Al1 1.702(6) . ?
C1_7 C2_7 1.538(11) . ?
C1_7 C4_7 1.558(10) . ?
C1_7 C3_7 1.560(11) . ?
C2_7 F1_7 1.286(12) . ?
C2_7 F3_7 1.318(11) . ?
C2_7 F2_7 1.387(12) . ?
C3_7 F5_7 1.315(11) . ?
C3_7 F6_7 1.326(11) . ?
C3_7 F4_7 1.343(11) . ?
C4_7 F9_7 1.322(9) . ?
C4_7 F7_7 1.323(10) . ?
C4_7 F8_7 1.343(8) . ?
O1_5 C1_5 1.319(6) . ?
O1_5 Al1 1.695(4) . ?
C1_5 C4_5 1.505(7) . ?
C1_5 C3_5 1.536(8) . ?
C1_5 C2_5 1.556(8) . ?
C2_5 F2_5 1.280(7) . ?
C2_5 F1_5 1.306(7) . ?
C2_5 F3_5 1.337(7) . ?
C3_5 F4_5 1.285(7) . ?
C3_5 F5_5 1.318(7) . ?
C3_5 F6_5 1.369(7) . ?
C4_5 F7_5 1.314(8) . ?
C4_5 F9_5 1.326(8) . ?
C4_5 F8_5 1.337(7) . ?
O1_2 C1_2 1.333(6) . ?
O1_2 Al1 1.714(5) . ?
C1_2 C3_2 1.538(8) . ?
C1_2 C2_2 1.543(7) . ?
C1_2 C4_2 1.554(7) . ?
C2_2 F1_2 1.303(8) . ?
C2_2 F2_2 1.319(6) . ?
C2_2 F3_2 1.353(7) . ?
C3_2 F4_2 1.315(9) . ?
C3_2 F5_2 1.319(8) . ?
C3_2 F6_2 1.329(8) . ?
C4_2 F8_2 1.330(6) . ?
C4_2 F7_2 1.330(7) . ?
C4_2 F9_2 1.332(6) . ?
Ga1 P2 2.3795(7) . ?
Ga1 P3 2.3902(7) . ?
Ga1 P1 2.3961(7) . ?
Ga1 H1 1.48(3) . ?
Al2 O1_9 1.725(2) . ?
P1 C01G 1.804(3) . ?
P1 C022 1.806(3) . ?
P1 C01H 1.807(3) . ?
P2 C01K 1.803(3) . ?
P2 C01T 1.805(3) . ?
P2 C02S 1.806(3) . ?
P3 C020 1.794(3) . ?
P3 C02F 1.809(3) . ?
P3 C01J 1.810(3) . ?
C01F C01V 1.379(4) . ?
C01F C01N 1.391(4) . ?
C01F H01F 0.9500 . ?
C01G C01W 1.392(4) . ?
C01G C02B 1.397(4) . ?
C01H C01I 1.391(4) . ?
C01H C01P 1.399(4) . ?
C01I C025 1.388(4) . ?
C01I H01I 0.9500 . ?
C01J C01N 1.389(4) . ?
C01J C02M 1.390(4) . ?
C01K C02V 1.392(4) . ?
C01K C03D 1.397(4) . ?
C01N H01N 0.9500 . ?
C01O C01S 1.387(4) . ?
C01O C022 1.398(4) . ?
C01O H01O 0.9500 . ?
C01P C02A 1.385(4) . ?
C01P H01P 0.9500 . ?
C01Q C01T 1.391(4) . ?
C01Q C023 1.396(4) . ?
C01Q H01Q 0.9500 . ?
C01S C02Z 1.384(4) . ?
C01S H01S 0.9500 . ?
C01T C03I 1.390(4) . ?
C01V C03F 1.386(4) . ?
C01V H01V 0.9500 . ?
C01W C01Y 1.385(4) . ?
C01W H01W 0.9500 . ?
C01X C02F 1.395(4) . ?
C01X C03O 1.395(4) . ?
C01X H01X 0.9500 . ?
C01Y C02X 1.381(4) . ?
C01Y H01Y 0.9500 . ?
C020 C02W 1.396(4) . ?
C020 C03P 1.398(4) . ?
C022 C026 1.397(4) . ?
C023 C038 1.378(4) . ?
C023 H023 0.9500 . ?
C025 C027 1.383(4) . ?
C025 H025 0.9500 . ?
C026 C033 1.385(4) . ?
C026 H026 0.9500 . ?
C027 C02A 1.383(4) . ?
C027 H027 0.9500 . ?
C028 C02E 1.382(4) . ?
C028 C02S 1.391(4) . ?
C028 H028 0.9500 . ?
C029 C03L 1.382(4) . ?
C029 C02F 1.393(4) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02B C02O 1.383(4) . ?
C02B H02B 0.9500 . ?
C02E C03E 1.388(4) . ?
C02E H02E 0.9500 . ?
C02M C03F 1.378(4) . ?
C02M H02M 0.9500 . ?
C02O C02X 1.385(4) . ?
C02O H02O 0.9500 . ?
C02S C02T 1.391(4) . ?
C02T C03K 1.389(4) . ?
C02T H02T 0.9500 . ?
C02V C03J 1.381(4) . ?
C02V H02V 0.9500 . ?
C02W C039 1.387(4) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02Z C033 1.391(4) . ?
C02Z H02Z 0.9500 . ?
C032 C036 1.378(5) . ?
C032 C03J 1.384(4) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C036 C03D 1.395(4) . ?
C036 H036 0.9500 . ?
C038 C03M 1.380(4) . ?
C038 H038 0.9500 . ?
C039 C03C 1.376(5) . ?
C039 H039 0.9500 . ?
C03C C03Q 1.382(5) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03E C03K 1.380(4) . ?
C03E H03E 0.9500 . ?
C03F H03F 0.9500 . ?
C03I C03M 1.385(4) . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03L C03S 1.388(5) . ?
C03L H03L 0.9500 . ?
C03M H03M 0.9500 . ?
C03O C03S 1.369(5) . ?
C03O H03O 0.9500 . ?
C03P C03Q 1.384(4) . ?
C03P H03P 0.9500 . ?
C03Q H03Q 0.9500 . ?
C03S H03S 0.9500 . ?
O1_9 C1_9 1.351(3) . ?
C1_9 C3_9 1.546(4) . ?
C1_9 C4_9 1.555(4) . ?
C1_9 C2_9 1.556(4) . ?
C2_9 F1_9 1.322(4) . ?
C2_9 F3_9 1.333(4) . ?
C2_9 F2_9 1.335(3) . ?
C3_9 F5_9 1.327(4) . ?
C3_9 F4_9 1.328(4) . ?
C3_9 F6_9 1.332(3) . ?
C4_9 F9_9 1.326(4) . ?
C4_9 F7_9 1.329(4) . ?
C4_9 F8_9 1.333(3) . ?

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
C1_16 O1_16 Al2 149.27(17) . . ?
O1_16 C1_16 C2_16 111.2(2) . . ?
O1_16 C1_16 C3_16 110.1(2) . . ?
C2_16 C1_16 C3_16 109.8(2) . . ?
O1_16 C1_16 C4_16 107.7(2) . . ?
C2_16 C1_16 C4_16 108.9(2) . . ?
C3_16 C1_16 C4_16 109.2(2) . . ?
F1_16 C2_16 F3_16 106.6(2) . . ?
F1_16 C2_16 F2_16 107.6(2) . . ?
F3_16 C2_16 F2_16 107.5(2) . . ?
F1_16 C2_16 C1_16 110.7(2) . . ?
F3_16 C2_16 C1_16 111.1(2) . . ?
F2_16 C2_16 C1_16 113.0(2) . . ?
F5_16 C3_16 F4_16 107.7(3) . . ?
F5_16 C3_16 F6_16 107.4(2) . . ?
F4_16 C3_16 F6_16 107.5(2) . . ?
F5_16 C3_16 C1_16 110.5(2) . . ?
F4_16 C3_16 C1_16 111.2(2) . . ?
F6_16 C3_16 C1_16 112.4(3) . . ?
F7_16 C4_16 F8_16 107.0(2) . . ?
F7_16 C4_16 F9_16 107.3(2) . . ?
F8_16 C4_16 F9_16 108.0(3) . . ?
F7_16 C4_16 C1_16 110.9(2) . . ?
F8_16 C4_16 C1_16 112.6(2) . . ?
F9_16 C4_16 C1_16 110.7(2) . . ?
C1_14 O1_14 Al2 145.47(18) . . ?
O1_14 C1_14 C3_14 111.6(3) . . ?
O1_14 C1_14 C2_14 107.7(2) . . ?
C3_14 C1_14 C2_14 109.3(3) . . ?
O1_14 C1_14 C4_14 110.2(3) . . ?
C3_14 C1_14 C4_14 109.4(3) . . ?
C2_14 C1_14 C4_14 108.6(3) . . ?
F1_14 C2_14 F2_14 108.3(3) . . ?
F1_14 C2_14 F3_14 107.0(3) . . ?
F2_14 C2_14 F3_14 106.9(3) . . ?
F1_14 C2_14 C1_14 112.0(3) . . ?
F2_14 C2_14 C1_14 112.1(3) . . ?
F3_14 C2_14 C1_14 110.2(3) . . ?
F4_14 C3_14 F5_14 107.8(3) . . ?
F4_14 C3_14 F6_14 107.3(3) . . ?
F5_14 C3_14 F6_14 107.4(3) . . ?
F4_14 C3_14 C1_14 110.9(3) . . ?
F5_14 C3_14 C1_14 110.7(3) . . ?
F6_14 C3_14 C1_14 112.5(3) . . ?
F7_14 C4_14 F9_14 108.0(4) . . ?
F7_14 C4_14 F8_14 107.7(3) . . ?
F9_14 C4_14 F8_14 107.8(3) . . ?
F7_14 C4_14 C1_14 110.3(3) . . ?
F9_14 C4_14 C1_14 110.8(3) . . ?
F8_14 C4_14 C1_14 112.1(3) . . ?
C1_6 O1_6 Al2 145.52(17) . . ?
O1_6 C1_6 C4_6 110.7(2) . . ?
O1_6 C1_6 C2_6 111.1(2) . . ?
C4_6 C1_6 C2_6 109.4(2) . . ?
O1_6 C1_6 C3_6 107.7(2) . . ?
C4_6 C1_6 C3_6 109.2(2) . . ?
C2_6 C1_6 C3_6 108.8(2) . . ?
F3_6 C2_6 F1_6 107.4(2) . . ?
F3_6 C2_6 F2_6 107.4(2) . . ?
F1_6 C2_6 F2_6 107.0(2) . . ?
F3_6 C2_6 C1_6 111.1(2) . . ?
F1_6 C2_6 C1_6 111.6(2) . . ?
F2_6 C2_6 C1_6 112.1(2) . . ?
F5_6 C3_6 F4_6 107.4(2) . . ?
F5_6 C3_6 F6_6 107.5(2) . . ?
F4_6 C3_6 F6_6 107.2(2) . . ?
F5_6 C3_6 C1_6 111.2(2) . . ?
F4_6 C3_6 C1_6 110.8(2) . . ?
F6_6 C3_6 C1_6 112.6(2) . . ?
F8_6 C4_6 F9_6 107.7(2) . . ?
F8_6 C4_6 F7_6 107.3(2) . . ?
F9_6 C4_6 F7_6 106.8(2) . . ?
F8_6 C4_6 C1_6 113.2(2) . . ?
F9_6 C4_6 C1_6 110.6(2) . . ?
F7_6 C4_6 C1_6 111.0(2) . . ?
C1_13 O1_13 Al1 148.2(13) . . ?
O1_13 C1_13 C2_13 107.7(11) . . ?
O1_13 C1_13 C4_13 115.4(11) . . ?
C2_13 C1_13 C4_13 110.8(9) . . ?
O1_13 C1_13 C3_13 105.7(12) . . ?
C2_13 C1_13 C3_13 108.4(9) . . ?
C4_13 C1_13 C3_13 108.5(9) . . ?
F3_13 C2_13 F2_13 109.1(10) . . ?
F3_13 C2_13 F1_13 105.4(12) . . ?
F2_13 C2_13 F1_13 107.9(12) . . ?
F3_13 C2_13 C1_13 114.8(9) . . ?
F2_13 C2_13 C1_13 111.2(10) . . ?
F1_13 C2_13 C1_13 108.1(10) . . ?
F6_13 C3_13 F5_13 114.9(13) . . ?
F6_13 C3_13 F4_13 109.8(14) . . ?
F5_13 C3_13 F4_13 107.9(13) . . ?
F6_13 C3_13 C1_13 111.2(11) . . ?
F5_13 C3_13 C1_13 104.7(10) . . ?
F4_13 C3_13 C1_13 108.1(10) . . ?
F9_13 C4_13 F7_13 107.1(11) . . ?
F9_13 C4_13 F8_13 100.8(13) . . ?
F7_13 C4_13 F8_13 117.7(11) . . ?
F9_13 C4_13 C1_13 114.0(11) . . ?
F7_13 C4_13 C1_13 106.0(8) . . ?
F8_13 C4_13 C1_13 111.3(8) . . ?
C1_8 O1_8 Al1 151.1(3) . . ?
O1_8 C1_8 C3_8 109.1(3) . . ?
O1_8 C1_8 C4_8 109.0(3) . . ?
C3_8 C1_8 C4_8 107.7(3) . . ?
O1_8 C1_8 C2_8 111.7(3) . . ?
C3_8 C1_8 C2_8 109.9(3) . . ?
C4_8 C1_8 C2_8 109.3(3) . . ?
F1_8 C2_8 F3_8 106.6(3) . . ?
F1_8 C2_8 F2_8 106.6(3) . . ?
F3_8 C2_8 F2_8 109.5(3) . . ?
F1_8 C2_8 C1_8 110.7(3) . . ?
F3_8 C2_8 C1_8 110.9(3) . . ?
F2_8 C2_8 C1_8 112.4(3) . . ?
F5_8 C3_8 F4_8 107.5(4) . . ?
F5_8 C3_8 F6_8 106.4(4) . . ?
F4_8 C3_8 F6_8 109.3(4) . . ?
F5_8 C3_8 C1_8 111.8(3) . . ?
F4_8 C3_8 C1_8 111.7(3) . . ?
F6_8 C3_8 C1_8 110.0(3) . . ?
F7_8 C4_8 F8_8 107.1(4) . . ?
F7_8 C4_8 F9_8 108.1(4) . . ?
F8_8 C4_8 F9_8 106.6(4) . . ?
F7_8 C4_8 C1_8 110.4(4) . . ?
F8_8 C4_8 C1_8 113.9(4) . . ?
F9_8 C4_8 C1_8 110.5(4) . . ?
C1_4 O1_4 Al1 147.7(15) . . ?
O1_4 C1_4 C3_4 114.9(12) . . ?
O1_4 C1_4 C2_4 111.7(11) . . ?
C3_4 C1_4 C2_4 108.8(10) . . ?
O1_4 C1_4 C4_4 111.2(11) . . ?
C3_4 C1_4 C4_4 107.6(9) . . ?
C2_4 C1_4 C4_4 101.7(9) . . ?
F3_4 C2_4 F1_4 105.1(13) . . ?
F3_4 C2_4 F2_4 111.6(15) . . ?
F1_4 C2_4 F2_4 113.8(13) . . ?
F3_4 C2_4 C1_4 112.3(13) . . ?
F1_4 C2_4 C1_4 111.9(12) . . ?
F2_4 C2_4 C1_4 102.3(11) . . ?
F4_4 C3_4 F5_4 108.8(13) . . ?
F4_4 C3_4 F6_4 96.3(11) . . ?
F5_4 C3_4 F6_4 121.4(13) . . ?
F4_4 C3_4 C1_4 107.5(11) . . ?
F5_4 C3_4 C1_4 108.9(11) . . ?
F6_4 C3_4 C1_4 112.5(10) . . ?
F7_4 C4_4 F8_4 101.7(13) . . ?
F7_4 C4_4 F9_4 109.5(12) . . ?
F8_4 C4_4 F9_4 108.3(13) . . ?
F7_4 C4_4 C1_4 109.3(10) . . ?
F8_4 C4_4 C1_4 115.1(12) . . ?
F9_4 C4_4 C1_4 112.4(10) . . ?
C1_3 O1_3 Al1 162.5(11) . . ?
O1_3 C1_3 C2_3 112.8(9) . . ?
O1_3 C1_3 C4_3 110.2(9) . . ?
C2_3 C1_3 C4_3 108.6(8) . . ?
O1_3 C1_3 C3_3 104.7(10) . . ?
C2_3 C1_3 C3_3 109.1(8) . . ?
C4_3 C1_3 C3_3 111.4(9) . . ?
F2_3 C2_3 F1_3 99.0(10) . . ?
F2_3 C2_3 F3_3 119.2(12) . . ?
F1_3 C2_3 F3_3 102.1(10) . . ?
F2_3 C2_3 C1_3 110.7(9) . . ?
F1_3 C2_3 C1_3 114.6(10) . . ?
F3_3 C2_3 C1_3 110.7(8) . . ?
F6_3 C3_3 F4_3 108.0(13) . . ?
F6_3 C3_3 F5_3 104.5(12) . . ?
F4_3 C3_3 F5_3 114.4(13) . . ?
F6_3 C3_3 C1_3 117.3(11) . . ?
F4_3 C3_3 C1_3 108.1(9) . . ?
F5_3 C3_3 C1_3 104.8(9) . . ?
F9_3 C4_3 F7_3 113.7(10) . . ?
F9_3 C4_3 F8_3 102.4(12) . . ?
F7_3 C4_3 F8_3 98.6(10) . . ?
F9_3 C4_3 C1_3 116.8(10) . . ?
F7_3 C4_3 C1_3 112.2(9) . . ?
F8_3 C4_3 C1_3 111.1(9) . . ?
C1_1 O1_1 Al1 152.3(4) . . ?
O1_1 C1_1 C2_1 106.7(5) . . ?
O1_1 C1_1 C3_1 111.9(5) . . ?
C2_1 C1_1 C3_1 108.8(5) . . ?
O1_1 C1_1 C4_1 110.5(4) . . ?
C2_1 C1_1 C4_1 109.9(5) . . ?
C3_1 C1_1 C4_1 109.0(5) . . ?
F3_1 C2_1 F1_1 107.8(7) . . ?
F3_1 C2_1 F2_1 107.1(5) . . ?
F1_1 C2_1 F2_1 111.5(7) . . ?
F3_1 C2_1 C1_1 112.1(6) . . ?
F1_1 C2_1 C1_1 110.1(5) . . ?
F2_1 C2_1 C1_1 108.2(6) . . ?
F6_1 C3_1 F5_1 108.7(7) . . ?
F6_1 C3_1 F4_1 107.7(7) . . ?
F5_1 C3_1 F4_1 108.5(6) . . ?
F6_1 C3_1 C1_1 114.0(6) . . ?
F5_1 C3_1 C1_1 109.0(5) . . ?
F4_1 C3_1 C1_1 108.8(5) . . ?
F9_1 C4_1 F8_1 111.6(5) . . ?
F9_1 C4_1 F7_1 106.6(4) . . ?
F8_1 C4_1 F7_1 103.8(5) . . ?
F9_1 C4_1 C1_1 110.4(4) . . ?
F8_1 C4_1 C1_1 112.8(4) . . ?
F7_1 C4_1 C1_1 111.4(4) . . ?
C1_7 O1_7 Al1 155.5(7) . . ?
O1_7 C1_7 C2_7 109.0(8) . . ?
O1_7 C1_7 C4_7 110.0(8) . . ?
C2_7 C1_7 C4_7 108.0(8) . . ?
O1_7 C1_7 C3_7 121.5(9) . . ?
C2_7 C1_7 C3_7 99.9(9) . . ?
C4_7 C1_7 C3_7 107.4(8) . . ?
F1_7 C2_7 F3_7 108.0(13) . . ?
F1_7 C2_7 F2_7 113.9(12) . . ?
F3_7 C2_7 F2_7 106.9(11) . . ?
F1_7 C2_7 C1_7 113.4(11) . . ?
F3_7 C2_7 C1_7 109.8(10) . . ?
F2_7 C2_7 C1_7 104.6(9) . . ?
F5_7 C3_7 F6_7 107.4(10) . . ?
F5_7 C3_7 F4_7 111.8(11) . . ?
F6_7 C3_7 F4_7 103.1(11) . . ?
F5_7 C3_7 C1_7 107.9(9) . . ?
F6_7 C3_7 C1_7 113.0(9) . . ?
F4_7 C3_7 C1_7 113.6(10) . . ?
F9_7 C4_7 F7_7 106.6(7) . . ?
F9_7 C4_7 F8_7 107.6(7) . . ?
F7_7 C4_7 F8_7 115.4(9) . . ?
F9_7 C4_7 C1_7 110.5(8) . . ?
F7_7 C4_7 C1_7 107.1(8) . . ?
F8_7 C4_7 C1_7 109.7(7) . . ?
C1_5 O1_5 Al1 157.4(4) . . ?
O1_5 C1_5 C4_5 111.4(5) . . ?
O1_5 C1_5 C3_5 111.9(5) . . ?
C4_5 C1_5 C3_5 113.1(6) . . ?
O1_5 C1_5 C2_5 101.3(5) . . ?
C4_5 C1_5 C2_5 110.5(5) . . ?
C3_5 C1_5 C2_5 107.9(5) . . ?
F2_5 C2_5 F1_5 106.6(6) . . ?
F2_5 C2_5 F3_5 106.9(6) . . ?
F1_5 C2_5 F3_5 104.1(6) . . ?
F2_5 C2_5 C1_5 113.5(5) . . ?
F1_5 C2_5 C1_5 114.4(5) . . ?
F3_5 C2_5 C1_5 110.7(5) . . ?
F4_5 C3_5 F5_5 106.5(6) . . ?
F4_5 C3_5 F6_5 109.1(6) . . ?
F5_5 C3_5 F6_5 107.5(6) . . ?
F4_5 C3_5 C1_5 111.1(6) . . ?
F5_5 C3_5 C1_5 113.3(5) . . ?
F6_5 C3_5 C1_5 109.2(5) . . ?
F7_5 C4_5 F9_5 105.6(6) . . ?
F7_5 C4_5 F8_5 111.1(7) . . ?
F9_5 C4_5 F8_5 104.7(6) . . ?
F7_5 C4_5 C1_5 110.0(7) . . ?
F9_5 C4_5 C1_5 112.5(5) . . ?
F8_5 C4_5 C1_5 112.7(5) . . ?
C1_2 O1_2 Al1 157.9(8) . . ?
O1_2 C1_2 C3_2 110.1(5) . . ?
O1_2 C1_2 C2_2 109.6(6) . . ?
C3_2 C1_2 C2_2 110.2(5) . . ?
O1_2 C1_2 C4_2 109.8(6) . . ?
C3_2 C1_2 C4_2 108.8(5) . . ?
C2_2 C1_2 C4_2 108.3(5) . . ?
F1_2 C2_2 F2_2 110.5(7) . . ?
F1_2 C2_2 F3_2 105.3(6) . . ?
F2_2 C2_2 F3_2 107.3(5) . . ?
F1_2 C2_2 C1_2 110.2(6) . . ?
F2_2 C2_2 C1_2 113.0(5) . . ?
F3_2 C2_2 C1_2 110.3(5) . . ?
F4_2 C3_2 F5_2 108.5(7) . . ?
F4_2 C3_2 F6_2 104.6(7) . . ?
F5_2 C3_2 F6_2 109.7(7) . . ?
F4_2 C3_2 C1_2 113.0(6) . . ?
F5_2 C3_2 C1_2 108.7(6) . . ?
F6_2 C3_2 C1_2 112.2(6) . . ?
F8_2 C4_2 F7_2 106.6(5) . . ?
F8_2 C4_2 F9_2 103.7(5) . . ?
F7_2 C4_2 F9_2 112.7(6) . . ?
F8_2 C4_2 C1_2 111.9(5) . . ?
F7_2 C4_2 C1_2 110.2(5) . . ?
F9_2 C4_2 C1_2 111.5(4) . . ?
P2 Ga1 P3 113.18(2) . . ?
P2 Ga1 P1 113.10(2) . . ?
P3 Ga1 P1 114.49(3) . . ?
P2 Ga1 H1 107.2(11) . . ?
P3 Ga1 H1 103.8(11) . . ?
P1 Ga1 H1 103.9(11) . . ?
O1_13 Al1 O1_1 106.8(8) . . ?
O1_13 Al1 O1_7 119.5(7) . . ?
O1_1 Al1 O1_7 94.0(3) . . ?
O1_5 Al1 O1_8 103.9(2) . . ?
O1_5 Al1 O1_2 105.3(3) . . ?
O1_8 Al1 O1_2 113.5(3) . . ?
O1_13 Al1 O1_4 105.8(10) . . ?
O1_1 Al1 O1_4 126.7(6) . . ?
O1_7 Al1 O1_4 105.1(7) . . ?
O1_5 Al1 O1_3 125.4(4) . . ?
O1_8 Al1 O1_3 95.6(3) . . ?
O1_2 Al1 O1_3 112.4(6) . . ?
O1_16 Al2 O1_14 107.95(10) . . ?
O1_16 Al2 O1_9 108.26(9) . . ?
O1_14 Al2 O1_9 114.24(11) . . ?
O1_16 Al2 O1_6 112.38(10) . . ?
O1_14 Al2 O1_6 107.37(9) . . ?
O1_9 Al2 O1_6 106.74(9) . . ?
C01G P1 C022 107.76(12) . . ?
C01G P1 C01H 107.99(12) . . ?
C022 P1 C01H 108.41(12) . . ?
C01G P1 Ga1 117.47(8) . . ?
C022 P1 Ga1 106.74(8) . . ?
C01H P1 Ga1 108.18(8) . . ?
C01K P2 C01T 108.32(12) . . ?
C01K P2 C02S 108.65(12) . . ?
C01T P2 C02S 107.31(12) . . ?
C01K P2 Ga1 116.85(9) . . ?
C01T P2 Ga1 105.88(8) . . ?
C02S P2 Ga1 109.42(9) . . ?
C020 P3 C02F 108.61(13) . . ?
C020 P3 C01J 106.41(13) . . ?
C02F P3 C01J 107.67(12) . . ?
C020 P3 Ga1 117.11(9) . . ?
C02F P3 Ga1 108.59(10) . . ?
C01J P3 Ga1 108.08(8) . . ?
C01V C01F C01N 120.5(3) . . ?
C01V C01F H01F 119.8 . . ?
C01N C01F H01F 119.8 . . ?
C01W C01G C02B 119.3(2) . . ?
C01W C01G P1 122.2(2) . . ?
C02B C01G P1 118.47(19) . . ?
C01I C01H C01P 120.3(2) . . ?
C01I C01H P1 120.56(19) . . ?
C01P C01H P1 119.16(19) . . ?
C025 C01I C01H 119.4(2) . . ?
C025 C01I H01I 120.3 . . ?
C01H C01I H01I 120.3 . . ?
C01N C01J C02M 120.0(2) . . ?
C01N C01J P3 120.6(2) . . ?
C02M C01J P3 119.4(2) . . ?
C02V C01K C03D 119.5(2) . . ?
C02V C01K P2 120.27(19) . . ?
C03D C01K P2 120.2(2) . . ?
C01J C01N C01F 119.3(2) . . ?
C01J C01N H01N 120.3 . . ?
C01F C01N H01N 120.3 . . ?
C01S C01O C022 119.7(3) . . ?
C01S C01O H01O 120.2 . . ?
C022 C01O H01O 120.2 . . ?
C02A C01P C01H 119.6(2) . . ?
C02A C01P H01P 120.2 . . ?
C01H C01P H01P 120.2 . . ?
C01T C01Q C023 119.3(3) . . ?
C01T C01Q H01Q 120.3 . . ?
C023 C01Q H01Q 120.3 . . ?
C02Z C01S C01O 120.7(3) . . ?
C02Z C01S H01S 119.7 . . ?
C01O C01S H01S 119.7 . . ?
C03I C01T C01Q 120.4(2) . . ?
C03I C01T P2 119.5(2) . . ?
C01Q C01T P2 120.1(2) . . ?
C01F C01V C03F 120.0(3) . . ?
C01F C01V H01V 120.0 . . ?
C03F C01V H01V 120.0 . . ?
C01Y C01W C01G 120.2(3) . . ?
C01Y C01W H01W 119.9 . . ?
C01G C01W H01W 119.9 . . ?
C02F C01X C03O 119.0(3) . . ?
C02F C01X H01X 120.5 . . ?
C03O C01X H01X 120.5 . . ?
C02X C01Y C01W 119.9(3) . . ?
C02X C01Y H01Y 120.1 . . ?
C01W C01Y H01Y 120.1 . . ?
C02W C020 C03P 119.4(3) . . ?
C02W C020 P3 120.1(2) . . ?
C03P C020 P3 120.4(2) . . ?
C026 C022 C01O 119.6(2) . . ?
C026 C022 P1 119.7(2) . . ?
C01O C022 P1 120.7(2) . . ?
C038 C023 C01Q 120.0(3) . . ?
C038 C023 H023 120.0 . . ?
C01Q C023 H023 120.0 . . ?
C027 C025 C01I 120.4(2) . . ?
C027 C025 H025 119.8 . . ?
C01I C025 H025 119.8 . . ?
C033 C026 C022 120.1(3) . . ?
C033 C026 H026 120.0 . . ?
C022 C026 H026 120.0 . . ?
C02A C027 C025 120.3(2) . . ?
C02A C027 H027 119.8 . . ?
C025 C027 H027 119.8 . . ?
C02E C028 C02S 120.0(3) . . ?
C02E C028 H028 120.0 . . ?
C02S C028 H028 120.0 . . ?
C03L C029 C02F 119.8(3) . . ?
C03L C029 H029 120.1 . . ?
C02F C029 H029 120.1 . . ?
C027 C02A C01P 120.1(3) . . ?
C027 C02A H02A 119.9 . . ?
C01P C02A H02A 119.9 . . ?
C02O C02B C01G 120.3(3) . . ?
C02O C02B H02B 119.9 . . ?
C01G C02B H02B 119.9 . . ?
C028 C02E C03E 119.8(3) . . ?
C028 C02E H02E 120.1 . . ?
C03E C02E H02E 120.1 . . ?
C029 C02F C01X 120.3(3) . . ?
C029 C02F P3 119.9(2) . . ?
C01X C02F P3 119.8(2) . . ?
C03F C02M C01J 120.2(3) . . ?
C03F C02M H02M 119.9 . . ?
C01J C02M H02M 119.9 . . ?
C02B C02O C02X 119.8(3) . . ?
C02B C02O H02O 120.1 . . ?
C02X C02O H02O 120.1 . . ?
C02T C02S C028 120.1(2) . . ?
C02T C02S P2 119.2(2) . . ?
C028 C02S P2 120.6(2) . . ?
C03K C02T C02S 119.6(3) . . ?
C03K C02T H02T 120.2 . . ?
C02S C02T H02T 120.2 . . ?
C03J C02V C01K 120.7(3) . . ?
C03J C02V H02V 119.7 . . ?
C01K C02V H02V 119.7 . . ?
C039 C02W C020 119.8(3) . . ?
C039 C02W H02W 120.1 . . ?
C020 C02W H02W 120.1 . . ?
C01Y C02X C02O 120.6(3) . . ?
C01Y C02X H02X 119.7 . . ?
C02O C02X H02X 119.7 . . ?
C01S C02Z C033 119.7(3) . . ?
C01S C02Z H02Z 120.2 . . ?
C033 C02Z H02Z 120.2 . . ?
C036 C032 C03J 120.0(3) . . ?
C036 C032 H032 120.0 . . ?
C03J C032 H032 120.0 . . ?
C026 C033 C02Z 120.3(3) . . ?
C026 C033 H033 119.9 . . ?
C02Z C033 H033 119.9 . . ?
C032 C036 C03D 120.9(3) . . ?
C032 C036 H036 119.6 . . ?
C03D C036 H036 119.6 . . ?
C023 C038 C03M 120.5(3) . . ?
C023 C038 H038 119.8 . . ?
C03M C038 H038 119.8 . . ?
C03C C039 C02W 120.5(3) . . ?
C03C C039 H039 119.7 . . ?
C02W C039 H039 119.7 . . ?
C039 C03C C03Q 120.0(3) . . ?
C039 C03C H03C 120.0 . . ?
C03Q C03C H03C 120.0 . . ?
C036 C03D C01K 119.1(3) . . ?
C036 C03D H03D 120.5 . . ?
C01K C03D H03D 120.5 . . ?
C03K C03E C02E 120.4(3) . . ?
C03K C03E H03E 119.8 . . ?
C02E C03E H03E 119.8 . . ?
C02M C03F C01V 120.1(3) . . ?
C02M C03F H03F 120.0 . . ?
C01V C03F H03F 120.0 . . ?
C03M C03I C01T 119.5(3) . . ?
C03M C03I H03I 120.3 . . ?
C01T C03I H03I 120.3 . . ?
C02V C03J C032 119.9(3) . . ?
C02V C03J H03J 120.1 . . ?
C032 C03J H03J 120.1 . . ?
C03E C03K C02T 120.0(3) . . ?
C03E C03K H03K 120.0 . . ?
C02T C03K H03K 120.0 . . ?
C029 C03L C03S 119.9(3) . . ?
C029 C03L H03L 120.0 . . ?
C03S C03L H03L 120.0 . . ?
C038 C03M C03I 120.3(3) . . ?
C038 C03M H03M 119.8 . . ?
C03I C03M H03M 119.8 . . ?
C03S C03O C01X 120.5(3) . . ?
C03S C03O H03O 119.8 . . ?
C01X C03O H03O 119.8 . . ?
C03Q C03P C020 119.8(3) . . ?
C03Q C03P H03P 120.1 . . ?
C020 C03P H03P 120.1 . . ?
C03C C03Q C03P 120.5(3) . . ?
C03C C03Q H03Q 119.8 . . ?
C03P C03Q H03Q 119.8 . . ?
C03O C03S C03L 120.6(3) . . ?
C03O C03S H03S 119.7 . . ?
C03L C03S H03S 119.7 . . ?
C1_9 O1_9 Al2 147.36(18) . . ?
O1_9 C1_9 C3_9 108.2(2) . . ?
O1_9 C1_9 C4_9 110.4(2) . . ?
C3_9 C1_9 C4_9 109.6(2) . . ?
O1_9 C1_9 C2_9 110.9(2) . . ?
C3_9 C1_9 C2_9 109.3(3) . . ?
C4_9 C1_9 C2_9 108.4(2) . . ?
F1_9 C2_9 F3_9 107.2(3) . . ?
F1_9 C2_9 F2_9 107.7(2) . . ?
F3_9 C2_9 F2_9 107.4(3) . . ?
F1_9 C2_9 C1_9 111.5(3) . . ?
F3_9 C2_9 C1_9 110.4(2) . . ?
F2_9 C2_9 C1_9 112.5(2) . . ?
F5_9 C3_9 F4_9 107.1(3) . . ?
F5_9 C3_9 F6_9 107.8(3) . . ?
F4_9 C3_9 F6_9 107.7(3) . . ?
F5_9 C3_9 C1_9 110.8(3) . . ?
F4_9 C3_9 C1_9 110.8(3) . . ?
F6_9 C3_9 C1_9 112.3(3) . . ?
F9_9 C4_9 F7_9 107.1(3) . . ?
F9_9 C4_9 F8_9 107.5(3) . . ?
F7_9 C4_9 F8_9 107.5(3) . . ?
F9_9 C4_9 C1_9 110.8(2) . . ?
F7_9 C4_9 C1_9 110.9(3) . . ?
F8_9 C4_9 C1_9 112.8(3) . . ?

####################################################################### 
# 
# 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_Pbca_a
_database_code_depnum_ccdc_archive 'CCDC 2088457'
loop_
_audit_author_name
_audit_author_address
'Marcel Schorpp'
;Albert Ludwigs University Freiburg, University of Heidelberg, University of Oxford
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_vrf_PLAT213_Pbca_a              
;
PROBLEM: Atom F3_5            has ADP max/min Ratio .....        3.1 prolat
RESPONSE: This is due to heavy disorder in the spectating counter ion
;
_audit_creation_method           
;
FinalCif V87 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C36 H30 Al F36 O4 Rh'
_chemical_formula_moiety         '	C16 Al F36 O4, C20 H30 Rh'
_chemical_formula_weight         1340.49
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.0689(8)
_cell_length_b                   20.7054(7)
_cell_length_c                   22.4095(8)
_cell_angle_alpha                90.00
#;
#FinalCif V87 by Daniel Kratzert, Freiburg 2021,
#https://github.com/dkratzert/FinalCif
#;
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9311.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9393
_cell_measurement_theta_min      2.3925
_cell_measurement_theta_max      27.855
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            273121
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11119
_reflns_number_gt                9658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ShelXle (Hub̈schle 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+7.6719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   
;
PROBLEM: Atom F3_5            has ADP max/min Ratio .....        3.1 prolat
RESPONSE: This is due to heavy disorder in the spectating counter ion
;
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11119
_refine_ls_number_parameters     1290
_refine_ls_number_restraints     10881
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.313
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
Rh Rh -1.1178 0.9187 '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'

_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_
_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
Rh01 Rh 0.50897(2) 0.52161(2) 0.72574(2) 0.03046(5) Uani 1 1 d . . . . .
Al02 Al 0.80242(2) 0.32941(2) 0.50434(2) 0.02287(10) Uani 1 1 d . . . . .
O1_1 O 0.77970(19) 0.40565(17) 0.4813(2) 0.0394(9) Uani 0.817(4) 1 d D U P A 1
C1_1 C 0.77964(19) 0.46944(19) 0.49402(18) 0.0409(9) Uani 0.817(4) 1 d D U P A
1
C2_1 C 0.7756(2) 0.48074(14) 0.56209(16) 0.0597(9) Uani 0.817(4) 1 d D U P A 1
F1_1 F 0.7160(2) 0.46791(15) 0.58293(14) 0.0866(11) Uani 0.817(4) 1 d D U P A 1
F2_1 F 0.7900(2) 0.54126(15) 0.5777(2) 0.0698(10) Uani 0.817(4) 1 d D U P A 1
F3_1 F 0.8195(3) 0.4420(3) 0.5901(2) 0.0769(12) Uani 0.817(4) 1 d D U P A 1
C3_1 C 0.84266(18) 0.50345(14) 0.46898(16) 0.0559(8) Uani 0.817(4) 1 d D U P A
1
F4_1 F 0.8577(3) 0.4795(3) 0.4158(3) 0.0797(17) Uani 0.817(4) 1 d D U P A 1
F5_1 F 0.89449(16) 0.4936(2) 0.50406(16) 0.0810(10) Uani 0.817(4) 1 d D U P A 1
F6_1 F 0.8352(3) 0.56698(18) 0.4636(3) 0.0805(15) Uani 0.817(4) 1 d D U P A 1
C4_1 C 0.71710(18) 0.49793(16) 0.46351(19) 0.0630(9) Uani 0.817(4) 1 d D U P A
1
F7_1 F 0.72552(17) 0.50474(15) 0.40533(13) 0.0792(8) Uani 0.817(4) 1 d D U P A
1
F8_1 F 0.7022(3) 0.55694(19) 0.4872(3) 0.0896(18) Uani 0.817(4) 1 d D U P A 1
F9_1 F 0.6645(3) 0.4610(3) 0.4709(3) 0.0944(15) Uani 0.817(4) 1 d D U P A 1
O1_2 O 0.76446(18) 0.30603(14) 0.56977(13) 0.0282(6) Uani 0.627(7) 1 d D U P A
1
C1_2 C 0.7138(3) 0.2765(3) 0.5976(3) 0.0309(14) Uani 0.627(7) 1 d D U P A 1
C2_2 C 0.7272(3) 0.2806(4) 0.6661(3) 0.0680(17) Uani 0.627(7) 1 d D U P A 1
F1_2 F 0.7726(2) 0.2334(3) 0.67979(15) 0.0996(16) Uani 0.627(7) 1 d D U P A 1
F2_2 F 0.6715(2) 0.2648(3) 0.6962(2) 0.0768(13) Uani 0.627(7) 1 d D U P A 1
F3_2 F 0.7599(4) 0.3380(4) 0.6746(3) 0.125(3) Uani 0.627(7) 1 d D U P A 1
C3_2 C 0.6465(2) 0.3086(3) 0.5838(2) 0.0484(12) Uani 0.627(7) 1 d D U P A 1
F4_2 F 0.64250(18) 0.32656(19) 0.52766(13) 0.0727(12) Uani 0.627(7) 1 d D U P A
1
F5_2 F 0.6399(3) 0.3644(3) 0.6154(3) 0.0801(15) Uani 0.627(7) 1 d D U P A 1
F6_2 F 0.59383(14) 0.2746(2) 0.5987(2) 0.0719(11) Uani 0.627(7) 1 d D U P A 1
C4_2 C 0.7148(5) 0.2042(4) 0.5792(4) 0.0507(18) Uani 0.627(7) 1 d D U P A 1
F7_2 F 0.6733(4) 0.1962(5) 0.5336(3) 0.101(2) Uani 0.627(7) 1 d D U P A 1
F8_2 F 0.6934(3) 0.1678(3) 0.6249(3) 0.0722(14) Uani 0.627(7) 1 d D U P A 1
F9_2 F 0.7733(4) 0.1835(4) 0.5640(3) 0.0700(15) Uani 0.627(7) 1 d D U P A 1
O1_3 O 0.8762(2) 0.3142(3) 0.5416(3) 0.0334(11) Uani 0.374(6) 1 d D U P A 1
C1_3 C 0.9417(5) 0.2990(6) 0.5433(5) 0.040(2) Uani 0.374(6) 1 d D U P A 1
C2_3 C 0.9585(8) 0.2365(7) 0.5076(7) 0.059(3) Uani 0.374(6) 1 d D U P A 1
F1_3 F 0.9838(5) 0.2532(8) 0.4554(6) 0.078(3) Uani 0.374(6) 1 d D U P A 1
F2_3 F 1.0014(9) 0.2004(8) 0.5377(10) 0.076(4) Uani 0.374(6) 1 d D U P A 1
F3_3 F 0.9044(8) 0.2019(9) 0.5002(9) 0.064(3) Uani 0.374(6) 1 d D U P A 1
C3_3 C 0.9616(5) 0.2859(4) 0.6090(4) 0.060(2) Uani 0.374(6) 1 d D U P A 1
F4_3 F 0.9364(4) 0.3314(3) 0.6439(2) 0.0708(16) Uani 0.374(6) 1 d D U P A 1
F5_3 F 0.9390(4) 0.2286(2) 0.6268(2) 0.0727(17) Uani 0.374(6) 1 d D U P A 1
F6_3 F 1.0275(4) 0.2860(3) 0.6155(4) 0.090(2) Uani 0.374(6) 1 d D U P A 1
C4_3 C 0.9842(5) 0.3536(5) 0.5159(5) 0.062(3) Uani 0.374(6) 1 d D U P A 1
F7_3 F 0.9888(10) 0.4032(8) 0.5537(7) 0.082(4) Uani 0.374(6) 1 d D U P A 1
F8_3 F 1.0463(3) 0.3356(3) 0.5031(4) 0.092(2) Uani 0.374(6) 1 d D U P A 1
F9_3 F 0.9550(4) 0.3767(2) 0.4668(2) 0.0743(18) Uani 0.374(6) 1 d D U P A 1
O1_4 O 0.7796(3) 0.2775(5) 0.4480(3) 0.0289(11) Uani 0.573(5) 1 d D U P A 1
C1_4 C 0.7739(3) 0.2697(3) 0.3875(3) 0.0370(17) Uani 0.573(5) 1 d D U P A 1
C2_4 C 0.8347(3) 0.2924(2) 0.35085(19) 0.0562(12) Uani 0.573(5) 1 d D U P A 1
F1_4 F 0.8844(2) 0.2510(2) 0.3527(3) 0.0899(14) Uani 0.573(5) 1 d D U P A 1
F2_4 F 0.8218(4) 0.2989(5) 0.2939(3) 0.083(2) Uani 0.573(5) 1 d D U P A 1
F3_4 F 0.8566(5) 0.3509(4) 0.3708(5) 0.0761(18) Uani 0.573(5) 1 d D U P A 1
C3_4 C 0.7117(3) 0.3069(3) 0.3681(2) 0.0682(15) Uani 0.573(5) 1 d D U P A 1
F4_4 F 0.6620(4) 0.3083(5) 0.4037(2) 0.102(2) Uani 0.573(5) 1 d D U P A 1
F5_4 F 0.7262(4) 0.3692(3) 0.3614(5) 0.093(2) Uani 0.573(5) 1 d D U P A 1
F6_4 F 0.6869(4) 0.2875(3) 0.3154(2) 0.090(2) Uani 0.573(5) 1 d D U P A 1
C4_4 C 0.7640(3) 0.1962(2) 0.3765(2) 0.0567(13) Uani 0.573(5) 1 d D U P A 1
F7_4 F 0.7053(3) 0.1773(3) 0.3947(2) 0.103(2) Uani 0.573(5) 1 d D U P A 1
F8_4 F 0.7643(6) 0.1818(5) 0.3184(4) 0.0638(16) Uani 0.573(5) 1 d D U P A 1
F9_4 F 0.8132(5) 0.1609(5) 0.4012(4) 0.087(2) Uani 0.573(5) 1 d D U P A 1
O1_5 O 0.7992(4) 0.2775(7) 0.4436(4) 0.0329(17) Uani 0.427(5) 1 d D U P A 2
C1_5 C 0.7714(4) 0.2677(4) 0.3888(5) 0.037(2) Uani 0.427(5) 1 d D U P A 2
C2_5 C 0.6953(3) 0.2601(4) 0.3853(3) 0.080(2) Uani 0.427(5) 1 d D U P A 2
F1_5 F 0.6692(4) 0.2987(6) 0.4235(3) 0.091(3) Uani 0.427(5) 1 d D U P A 2
F2_5 F 0.6735(5) 0.2623(5) 0.3309(4) 0.100(3) Uani 0.427(5) 1 d D U P A 2
F3_5 F 0.6771(5) 0.2033(4) 0.4055(4) 0.138(4) Uani 0.427(5) 1 d D U P A 2
C3_5 C 0.8041(5) 0.2053(4) 0.3661(3) 0.076(2) Uani 0.427(5) 1 d D U P A 2
F4_5 F 0.8679(4) 0.2167(4) 0.3554(4) 0.123(3) Uani 0.427(5) 1 d D U P A 2
F5_5 F 0.7965(9) 0.1621(6) 0.4110(6) 0.120(6) Uani 0.427(5) 1 d D U P A 2
F6_5 F 0.7799(9) 0.1803(8) 0.3176(5) 0.089(4) Uani 0.427(5) 1 d D U P A 2
C4_5 C 0.7932(4) 0.3249(3) 0.3487(2) 0.0579(16) Uani 0.427(5) 1 d D U P A 2
F7_5 F 0.8546(6) 0.3402(7) 0.3654(8) 0.099(4) Uani 0.427(5) 1 d D U P A 2
F8_5 F 0.7927(6) 0.3092(5) 0.2908(3) 0.087(3) Uani 0.427(5) 1 d D U P A 2
F9_5 F 0.7517(6) 0.3740(4) 0.3548(6) 0.087(3) Uani 0.427(5) 1 d D U P A 2
C1_6 C 0.42033(15) 0.57447(17) 0.70003(15) 0.0497(8) Uani 0.742(4) 1 d D U P B
1
H1_6 H 0.408060 0.569476 0.657025 0.060 Uiso 0.742(4) 1 calc R U P B 1
C2_6 C 0.4702(3) 0.6168(5) 0.7098(3) 0.0543(13) Uani 0.742(4) 1 d D U P B 1
H2_6 H 0.487622 0.636242 0.672014 0.065 Uiso 0.742(4) 1 calc R U P B 1
C3_6 C 0.4810(3) 0.6597(2) 0.7629(2) 0.0885(16) Uani 0.742(4) 1 d D U P B 1
H3A_6 H 0.525815 0.679516 0.760290 0.106 Uiso 0.742(4) 1 calc R U P B 1
H3AB_6 H 0.447677 0.694880 0.762461 0.106 Uiso 0.742(4) 1 calc R U P B 1
C4_6 C 0.4754(5) 0.6234(4) 0.8203(3) 0.096(2) Uani 0.742(4) 1 d D U P B 1
H4A_6 H 0.428938 0.626382 0.834773 0.115 Uiso 0.742(4) 1 calc R U P B 1
H4AB_6 H 0.504434 0.644312 0.850360 0.115 Uiso 0.742(4) 1 calc R U P B 1
C5_6 C 0.4950(2) 0.5512(2) 0.81522(15) 0.0680(12) Uani 0.742(4) 1 d D U P B 1
H5_6 H 0.530961 0.537248 0.843272 0.082 Uiso 0.742(4) 1 calc R U P B 1
C6_6 C 0.4468(4) 0.5018(4) 0.8011(3) 0.0691(19) Uani 0.742(4) 1 d D U P B 1
H6_6 H 0.455749 0.459179 0.820552 0.083 Uiso 0.742(4) 1 calc R U P B 1
C7_6 C 0.3760(2) 0.5141(3) 0.7886(2) 0.0859(16) Uani 0.742(4) 1 d D U P B 1
H7A_6 H 0.353968 0.526314 0.826460 0.103 Uiso 0.742(4) 1 calc R U P B 1
H7AB_6 H 0.355472 0.473293 0.774799 0.103 Uiso 0.742(4) 1 calc R U P B 1
C8_6 C 0.3617(3) 0.5656(4) 0.7432(4) 0.081(2) Uani 0.742(4) 1 d D U P B 1
H8A_6 H 0.352686 0.606893 0.763866 0.097 Uiso 0.742(4) 1 calc R U P B 1
H8AB_6 H 0.321329 0.553633 0.720301 0.097 Uiso 0.742(4) 1 calc R U P B 1
C1_7 C 0.4107(4) 0.5178(5) 0.7539(5) 0.061(3) Uani 0.258(4) 1 d D U P B 2
H1_7 H 0.385135 0.479013 0.740302 0.073 Uiso 0.258(4) 1 calc R U P B 2
C2_7 C 0.3787(8) 0.5762(10) 0.7461(13) 0.093(5) Uani 0.258(4) 1 d D U P B 2
H2A_7 H 0.362514 0.590474 0.785652 0.111 Uiso 0.258(4) 1 calc R U P B 2
H2AB_7 H 0.338924 0.568244 0.721025 0.111 Uiso 0.258(4) 1 calc R U P B 2
C3_7 C 0.4163(7) 0.6317(7) 0.7188(8) 0.108(5) Uani 0.258(4) 1 d D U P B 2
H3A_7 H 0.401287 0.638221 0.677122 0.129 Uiso 0.258(4) 1 calc R U P B 2
H3AB_7 H 0.406875 0.671714 0.741411 0.129 Uiso 0.258(4) 1 calc R U P B 2
C4_7 C 0.4875(9) 0.6190(14) 0.7194(9) 0.071(4) Uani 0.258(4) 1 d D U P B 2
H4_7 H 0.513440 0.642671 0.688272 0.085 Uiso 0.258(4) 1 calc R U P B 2
C5_7 C 0.5245(5) 0.6081(5) 0.7774(5) 0.063(3) Uani 0.258(4) 1 d D U P B 2
H5_7 H 0.571386 0.624417 0.778311 0.075 Uiso 0.258(4) 1 calc R U P B 2
C6_7 C 0.4878(10) 0.6139(9) 0.8337(8) 0.082(6) Uani 0.258(4) 1 d D U P B 2
H6A_7 H 0.449199 0.643054 0.827873 0.098 Uiso 0.258(4) 1 calc R U P B 2
H6AB_7 H 0.517094 0.633282 0.864330 0.098 Uiso 0.258(4) 1 calc R U P B 2
C7_7 C 0.4638(7) 0.5502(6) 0.8549(4) 0.077(4) Uani 0.258(4) 1 d D U P B 2
H7A_7 H 0.495275 0.532451 0.884708 0.092 Uiso 0.258(4) 1 calc R U P B 2
H7AB_7 H 0.419718 0.555097 0.874280 0.092 Uiso 0.258(4) 1 calc R U P B 2
C8_7 C 0.4584(11) 0.5061(10) 0.8045(8) 0.059(5) Uani 0.258(4) 1 d D U P B 2
H8_7 H 0.459435 0.459786 0.817116 0.071 Uiso 0.258(4) 1 calc R U P B 2
C1_8 C 0.55182(12) 0.50839(10) 0.63318(9) 0.0427(5) Uani 1 1 d D U . . .
C2_8 C 0.51633(11) 0.45087(11) 0.64528(9) 0.0413(4) Uani 1 1 d D U . . .
C3_8 C 0.52985(11) 0.41628(9) 0.69827(9) 0.0397(4) Uani 1 1 d D U . . .
C4_8 C 0.58115(11) 0.43776(11) 0.73685(9) 0.0435(5) Uani 1 1 d D U . . .
C5_8 C 0.62105(10) 0.49156(12) 0.72172(10) 0.0466(5) Uani 1 1 d D U . . .
C6_8 C 0.60560(11) 0.52800(10) 0.67075(11) 0.0454(5) Uani 1 1 d D U . . .
C7_8 C 0.5353(2) 0.54615(15) 0.57729(12) 0.0744(9) Uani 1 1 d D U . . .
H7A_8 H 0.558902 0.527341 0.543200 0.112 Uiso 1 1 calc R U . . .
H7B_8 H 0.549014 0.591230 0.582402 0.112 Uiso 1 1 calc R U . . .
H7C_8 H 0.487133 0.544345 0.570069 0.112 Uiso 1 1 calc R U . . .
C8_8 C 0.46426(18) 0.42576(17) 0.60229(14) 0.0767(9) Uani 1 1 d D U . . .
H8A_8 H 0.434731 0.461196 0.590409 0.115 Uiso 1 1 calc R U . . .
H8B_8 H 0.438066 0.391825 0.621757 0.115 Uiso 1 1 calc R U . . .
H8C_8 H 0.486270 0.408004 0.566868 0.115 Uiso 1 1 calc R U . . .
C9_8 C 0.49265(18) 0.35496(14) 0.71295(16) 0.0743(9) Uani 1 1 d D U . . .
H9A_8 H 0.444635 0.363580 0.712999 0.111 Uiso 1 1 calc R U . . .
H9B_8 H 0.506302 0.339494 0.752429 0.111 Uiso 1 1 calc R U . . .
H9C_8 H 0.502857 0.321974 0.682943 0.111 Uiso 1 1 calc R U . . .
C10_8 C 0.59672(17) 0.40057(18) 0.79313(13) 0.0770(9) Uani 1 1 d D U . . .
H10A_8 H 0.633217 0.370263 0.785391 0.115 Uiso 1 1 calc R U . . .
H10B_8 H 0.557092 0.376572 0.805839 0.115 Uiso 1 1 calc R U . . .
H10C_8 H 0.609943 0.430739 0.824673 0.115 Uiso 1 1 calc R U . . .
C11_8 C 0.68016(15) 0.5096(2) 0.76003(18) 0.0874(11) Uani 1 1 d D U . . .
H11A_8 H 0.704749 0.470491 0.771005 0.131 Uiso 1 1 calc R U . . .
H11B_8 H 0.664545 0.531390 0.796252 0.131 Uiso 1 1 calc R U . . .
H11C_8 H 0.709516 0.538685 0.737665 0.131 Uiso 1 1 calc R U . . .
C12_8 C 0.64558(16) 0.58759(14) 0.65533(17) 0.0814(10) Uani 1 1 d D U . . .
H12A_8 H 0.636805 0.599873 0.613831 0.122 Uiso 1 1 calc R U . . .
H12B_8 H 0.693166 0.578437 0.660306 0.122 Uiso 1 1 calc R U . . .
H12C_8 H 0.632687 0.623092 0.681845 0.122 Uiso 1 1 calc R U . . .
O1_9 O 0.8006(8) 0.4081(7) 0.4774(10) 0.029(3) Uani 0.183(4) 1 d D U P A 2
C1_9 C 0.7826(7) 0.4701(8) 0.4894(5) 0.040(3) Uani 0.183(4) 1 d D U P A 2
C2_9 C 0.8079(7) 0.5101(5) 0.4357(5) 0.060(3) Uani 0.183(4) 1 d D U P A 2
F1_9 F 0.7632(7) 0.5081(6) 0.3931(5) 0.074(3) Uani 0.183(4) 1 d D U P A 2
F2_9 F 0.8149(14) 0.5714(8) 0.4528(13) 0.077(6) Uani 0.183(4) 1 d D U P A 2
F3_9 F 0.8654(9) 0.4912(13) 0.4136(9) 0.055(4) Uani 0.183(4) 1 d D U P A 2
C3_9 C 0.8201(9) 0.4907(6) 0.5469(6) 0.074(4) Uani 0.183(4) 1 d D U P A 2
F4_9 F 0.8075(17) 0.4487(11) 0.5896(9) 0.103(9) Uani 0.183(4) 1 d D U P A 2
F5_9 F 0.8846(8) 0.4925(10) 0.5343(9) 0.115(6) Uani 0.183(4) 1 d D U P A 2
F6_9 F 0.8064(13) 0.5494(7) 0.5648(10) 0.101(7) Uani 0.183(4) 1 d D U P A 2
C4_9 C 0.7074(6) 0.4835(6) 0.4990(6) 0.064(3) Uani 0.183(4) 1 d D U P A 2
F7_9 F 0.6875(9) 0.4675(7) 0.5540(6) 0.095(5) Uani 0.183(4) 1 d D U P A 2
F8_9 F 0.6908(12) 0.5447(8) 0.4897(15) 0.074(5) Uani 0.183(4) 1 d D U P A 2
F9_9 F 0.6732(11) 0.4454(12) 0.4624(12) 0.086(7) Uani 0.183(4) 1 d D U P A 2
O1_10 O 0.88666(13) 0.33307(14) 0.51702(15) 0.0332(6) Uani 0.626(6) 1 d D U P A
2
C1_10 C 0.9417(3) 0.3054(4) 0.5402(3) 0.0385(15) Uani 0.626(6) 1 d D U P A 2
C2_10 C 0.9339(2) 0.2931(3) 0.6086(2) 0.0494(11) Uani 0.626(6) 1 d D U P A 2
F1_10 F 0.9043(2) 0.34253(16) 0.63527(13) 0.0600(8) Uani 0.626(6) 1 d D U P A 2
F2_10 F 0.9927(2) 0.28346(18) 0.63620(16) 0.0719(10) Uani 0.626(6) 1 d D U P A
2
F3_10 F 0.89706(17) 0.24134(14) 0.61880(13) 0.0633(9) Uani 0.626(6) 1 d D U P A
2
C3_10 C 0.9541(4) 0.2403(4) 0.5080(4) 0.0514(18) Uani 0.626(6) 1 d D U P A 2
F4_10 F 0.9612(3) 0.2478(4) 0.4488(3) 0.0694(14) Uani 0.626(6) 1 d D U P A 2
F5_10 F 0.9030(5) 0.1993(5) 0.5146(5) 0.0609(19) Uani 0.626(6) 1 d D U P A 2
F6_10 F 1.0099(5) 0.2107(5) 0.5267(6) 0.084(3) Uani 0.626(6) 1 d D U P A 2
C4_10 C 1.0008(3) 0.3529(4) 0.5311(3) 0.0579(15) Uani 0.626(6) 1 d D U P A 2
F7_10 F 1.00010(19) 0.37659(18) 0.47604(15) 0.0774(11) Uani 0.626(6) 1 d D U P
A 2
F8_10 F 1.05960(16) 0.3252(2) 0.5408(2) 0.0909(14) Uani 0.626(6) 1 d D U P A 2
F9_10 F 0.9954(6) 0.4030(5) 0.5685(4) 0.0682(15) Uani 0.626(6) 1 d D U P A 2
O1_11 O 0.7394(3) 0.3170(2) 0.5543(2) 0.0284(10) Uani 0.373(7) 1 d D U P A 2
C1_11 C 0.7092(5) 0.2798(5) 0.5958(4) 0.032(2) Uani 0.373(7) 1 d D U P A 2
C2_11 C 0.6364(5) 0.3039(5) 0.6017(5) 0.076(3) Uani 0.373(7) 1 d D U P A 2
F1_11 F 0.6110(3) 0.3133(4) 0.5496(4) 0.112(3) Uani 0.373(7) 1 d D U P A 2
F2_11 F 0.5990(3) 0.2616(3) 0.6318(5) 0.085(2) Uani 0.373(7) 1 d D U P A 2
F3_11 F 0.6448(8) 0.3602(5) 0.6345(6) 0.149(5) Uani 0.373(7) 1 d D U P A 2
C3_11 C 0.7430(6) 0.2848(6) 0.6573(5) 0.079(3) Uani 0.373(7) 1 d D U P A 2
F4_11 F 0.8004(4) 0.2534(4) 0.6596(4) 0.106(3) Uani 0.373(7) 1 d D U P A 2
F5_11 F 0.7427(6) 0.3429(6) 0.6799(5) 0.098(4) Uani 0.373(7) 1 d D U P A 2
F6_11 F 0.7040(6) 0.2692(5) 0.7039(3) 0.086(2) Uani 0.373(7) 1 d D U P A 2
C4_11 C 0.7028(7) 0.2088(6) 0.5750(6) 0.047(3) Uani 0.373(7) 1 d D U P A 2
F7_11 F 0.7604(7) 0.1836(6) 0.5677(7) 0.092(4) Uani 0.373(7) 1 d D U P A 2
F8_11 F 0.6662(4) 0.1709(5) 0.6095(5) 0.073(2) Uani 0.373(7) 1 d D U P A 2
F9_11 F 0.6767(5) 0.2028(7) 0.5210(4) 0.073(3) Uani 0.373(7) 1 d D U P A 2


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
Rh01 C8_7 2.06(2) . ?
Rh01 C4_7 2.07(3) . ?
Rh01 C1_7 2.072(8) . ?
Rh01 C5_6 2.116(3) . ?
Rh01 C6_6 2.139(8) . ?
Rh01 C2_6 2.149(9) . ?
Rh01 C5_7 2.154(8) . ?
Rh01 C1_6 2.167(3) . ?
Rh01 C1_8 2.2622(19) . ?
Rh01 C4_8 2.275(2) . ?
Rh01 C6_8 2.301(2) . ?
Rh01 C3_8 2.305(2) . ?
Al02 O1_11 1.709(4) . ?
Al02 O1_10 1.716(3) . ?
Al02 O1_2 1.722(2) . ?
Al02 O1_4 1.720(8) . ?
Al02 O1_1 1.723(4) . ?
Al02 O1_3 1.729(4) . ?
Al02 O1_5 1.735(11) . ?
Al02 O1_9 1.738(17) . ?
O1_1 C1_1 1.351(4) . ?
C1_1 C2_1 1.545(5) . ?
C1_1 C4_1 1.546(5) . ?
C1_1 C3_1 1.553(5) . ?
C2_1 F1_1 1.312(5) . ?
C2_1 F2_1 1.333(5) . ?
C2_1 F3_1 1.347(6) . ?
C3_1 F5_1 1.320(5) . ?
C3_1 F4_1 1.324(6) . ?
C3_1 F6_1 1.329(5) . ?
C4_1 F9_1 1.313(6) . ?
C4_1 F7_1 1.322(5) . ?
C4_1 F8_1 1.365(6) . ?
O1_2 C1_2 1.341(6) . ?
C1_2 C3_2 1.537(6) . ?
C1_2 C4_2 1.553(8) . ?
C1_2 C2_2 1.562(7) . ?
C2_2 F2_2 1.346(6) . ?
C2_2 F3_2 1.370(9) . ?
C2_2 F1_2 1.372(7) . ?
C3_2 F6_2 1.313(5) . ?
C3_2 F4_2 1.315(5) . ?
C3_2 F5_2 1.360(7) . ?
C4_2 F9_2 1.296(8) . ?
C4_2 F7_2 1.328(8) . ?
C4_2 F8_2 1.341(8) . ?
O1_3 C1_3 1.353(10) . ?
C1_3 C4_3 1.543(11) . ?
C1_3 C3_3 1.550(10) . ?
C1_3 C2_3 1.558(11) . ?
C2_3 F3_3 1.311(12) . ?
C2_3 F1_3 1.321(12) . ?
C2_3 F2_3 1.325(12) . ?
C3_3 F4_3 1.325(9) . ?
C3_3 F6_3 1.330(9) . ?
C3_3 F5_3 1.331(9) . ?
C4_3 F8_3 1.332(9) . ?
C4_3 F7_3 1.334(11) . ?
C4_3 F9_3 1.335(10) . ?
O1_4 C1_4 1.369(7) . ?
C1_4 C3_4 1.531(8) . ?
C1_4 C2_4 1.544(8) . ?
C1_4 C4_4 1.555(7) . ?
C2_4 F2_4 1.310(7) . ?
C2_4 F1_4 1.316(7) . ?
C2_4 F3_4 1.365(8) . ?
C3_4 F4_4 1.277(8) . ?
C3_4 F5_4 1.333(9) . ?
C3_4 F6_4 1.343(6) . ?
C4_4 F7_4 1.307(7) . ?
C4_4 F8_4 1.337(8) . ?
C4_4 F9_4 1.349(9) . ?
O1_5 C1_5 1.364(10) . ?
C1_5 C3_5 1.535(10) . ?
C1_5 C2_5 1.536(9) . ?
C1_5 C4_5 1.551(9) . ?
C2_5 F1_5 1.284(10) . ?
C2_5 F2_5 1.296(9) . ?
C2_5 F3_5 1.312(10) . ?
C3_5 F6_5 1.298(10) . ?
C3_5 F4_5 1.325(10) . ?
C3_5 F5_5 1.354(11) . ?
C4_5 F9_5 1.322(10) . ?
C4_5 F7_5 1.328(11) . ?
C4_5 F8_5 1.337(8) . ?
C1_6 C2_6 1.349(9) . ?
C1_6 C8_6 1.534(6) . ?
C1_6 H1_6 1.0000 . ?
C2_6 C3_6 1.501(8) . ?
C2_6 H2_6 1.0000 . ?
C3_6 C4_6 1.492(9) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3AB_6 0.9900 . ?
C4_6 C5_6 1.550(9) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4AB_6 0.9900 . ?
C5_6 C6_6 1.444(10) . ?
C5_6 H5_6 1.0000 . ?
C6_6 C7_6 1.470(9) . ?
C6_6 H6_6 1.0000 . ?
C7_6 C8_6 1.501(7) . ?
C7_6 H7A_6 0.9900 . ?
C7_6 H7AB_6 0.9900 . ?
C8_6 H8A_6 0.9900 . ?
C8_6 H8AB_6 0.9900 . ?
C1_7 C2_7 1.380(18) . ?
C1_7 C8_7 1.504(17) . ?
C1_7 H1_7 1.0000 . ?
C2_7 C3_7 1.505(17) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2AB_7 0.9900 . ?
C3_7 C4_7 1.452(17) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3AB_7 0.9900 . ?
C4_7 C5_7 1.514(17) . ?
C4_7 H4_7 1.0000 . ?
C5_7 C6_7 1.465(16) . ?
C5_7 H5_7 1.0000 . ?
C6_7 C7_7 1.483(17) . ?
C6_7 H6A_7 0.9900 . ?
C6_7 H6AB_7 0.9900 . ?
C7_7 C8_7 1.456(15) . ?
C7_7 H7A_7 0.9900 . ?
C7_7 H7AB_7 0.9900 . ?
C8_7 H8_7 1.0000 . ?
C1_8 C2_8 1.414(3) . ?
C1_8 C6_8 1.428(3) . ?
C1_8 C7_8 1.513(3) . ?
C2_8 C3_8 1.413(3) . ?
C2_8 C8_8 1.513(3) . ?
C3_8 C4_8 1.416(3) . ?
C3_8 C9_8 1.509(3) . ?
C4_8 C5_8 1.413(3) . ?
C4_8 C10_8 1.510(3) . ?
C5_8 C6_8 1.404(3) . ?
C5_8 C11_8 1.511(3) . ?
C6_8 C12_8 1.512(3) . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
O1_9 C1_9 1.361(13) . ?
C1_9 C2_9 1.547(12) . ?
C1_9 C4_9 1.550(12) . ?
C1_9 C3_9 1.552(12) . ?
C2_9 F1_9 1.310(12) . ?
C2_9 F3_9 1.315(13) . ?
C2_9 F2_9 1.332(12) . ?
C3_9 F6_9 1.311(12) . ?
C3_9 F4_9 1.319(13) . ?
C3_9 F5_9 1.324(13) . ?
C4_9 F8_9 1.325(12) . ?
C4_9 F9_9 1.330(13) . ?
C4_9 F7_9 1.336(12) . ?
O1_10 C1_10 1.349(7) . ?
C1_10 C3_10 1.549(7) . ?
C1_10 C4_10 1.554(7) . ?
C1_10 C2_10 1.563(7) . ?
C2_10 F3_10 1.322(5) . ?
C2_10 F1_10 1.326(6) . ?
C2_10 F2_10 1.345(4) . ?
C3_10 F5_10 1.340(7) . ?
C3_10 F4_10 1.342(7) . ?
C3_10 F6_10 1.343(8) . ?
C4_10 F7_10 1.327(6) . ?
C4_10 F8_10 1.331(7) . ?
C4_10 F9_10 1.338(8) . ?
O1_11 C1_11 1.351(10) . ?
C1_11 C3_11 1.538(11) . ?
C1_11 C4_11 1.547(10) . ?
C1_11 C2_11 1.549(11) . ?
C2_11 F1_11 1.290(10) . ?
C2_11 F2_11 1.336(9) . ?
C2_11 F3_11 1.388(11) . ?
C3_11 F5_11 1.306(12) . ?
C3_11 F4_11 1.324(11) . ?
C3_11 F6_11 1.344(10) . ?
F5_11 F6_11 1.793(13) . ?
C4_11 F7_11 1.279(11) . ?
C4_11 F9_11 1.325(11) . ?
C4_11 F8_11 1.324(11) . ?

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
C8_7 Rh01 C4_7 96.2(8) . . ?
C8_7 Rh01 C1_7 42.7(5) . . ?
C4_7 Rh01 C1_7 81.9(6) . . ?
C5_6 Rh01 C6_6 39.7(3) . . ?
C5_6 Rh01 C2_6 81.02(19) . . ?
C6_6 Rh01 C2_6 95.5(3) . . ?
C8_7 Rh01 C5_7 75.0(6) . . ?
C4_7 Rh01 C5_7 42.0(5) . . ?
C1_7 Rh01 C5_7 90.4(3) . . ?
C5_6 Rh01 C1_6 89.82(14) . . ?
C6_6 Rh01 C1_6 80.1(2) . . ?
C2_6 Rh01 C1_6 36.4(2) . . ?
C8_7 Rh01 C1_8 162.5(6) . . ?
C4_7 Rh01 C1_8 97.8(6) . . ?
C1_7 Rh01 C1_8 129.5(3) . . ?
C5_6 Rh01 C1_8 162.67(15) . . ?
C6_6 Rh01 C1_8 157.2(2) . . ?
C2_6 Rh01 C1_8 95.51(17) . . ?
C5_7 Rh01 C1_8 122.6(3) . . ?
C1_6 Rh01 C1_8 97.43(10) . . ?
C8_7 Rh01 C4_8 95.8(5) . . ?
C4_7 Rh01 C4_8 152.3(5) . . ?
C1_7 Rh01 C4_8 122.9(3) . . ?
C5_6 Rh01 C4_8 101.65(12) . . ?
C6_6 Rh01 C4_8 98.0(2) . . ?
C2_6 Rh01 C4_8 161.6(2) . . ?
C5_7 Rh01 C4_8 118.9(3) . . ?
C1_6 Rh01 C4_8 159.63(12) . . ?
C1_8 Rh01 C4_8 76.46(8) . . ?
C8_7 Rh01 C6_8 151.9(5) . . ?
C4_7 Rh01 C6_8 94.8(6) . . ?
C1_7 Rh01 C6_8 165.3(3) . . ?
C5_6 Rh01 C6_8 127.06(14) . . ?
C6_6 Rh01 C6_8 157.7(2) . . ?
C2_6 Rh01 C6_8 99.38(19) . . ?
C5_7 Rh01 C6_8 96.8(2) . . ?
C1_6 Rh01 C6_8 121.36(10) . . ?
C1_8 Rh01 C6_8 36.45(8) . . ?
C4_8 Rh01 C6_8 64.27(8) . . ?
C8_7 Rh01 C3_8 99.8(5) . . ?
C4_7 Rh01 C3_8 160.6(6) . . ?
C1_7 Rh01 C3_8 102.6(3) . . ?
C5_6 Rh01 C3_8 123.48(14) . . ?
C6_6 Rh01 C3_8 97.8(2) . . ?
C2_6 Rh01 C3_8 152.79(17) . . ?
C5_7 Rh01 C3_8 154.6(3) . . ?
C1_6 Rh01 C3_8 123.80(12) . . ?
C1_8 Rh01 C3_8 64.62(7) . . ?
C4_8 Rh01 C3_8 36.02(8) . . ?
C6_8 Rh01 C3_8 76.00(7) . . ?
O1_11 Al02 O1_10 128.9(3) . . ?
O1_2 Al02 O1_4 109.4(3) . . ?
O1_2 Al02 O1_1 113.33(19) . . ?
O1_4 Al02 O1_1 106.4(4) . . ?
O1_2 Al02 O1_3 85.2(3) . . ?
O1_4 Al02 O1_3 118.0(3) . . ?
O1_1 Al02 O1_3 122.6(2) . . ?
O1_11 Al02 O1_5 113.2(4) . . ?
O1_10 Al02 O1_5 101.1(3) . . ?
O1_11 Al02 O1_9 110.7(5) . . ?
O1_10 Al02 O1_9 92.1(6) . . ?
O1_5 Al02 O1_9 107.9(8) . . ?
C1_1 O1_1 Al02 146.4(4) . . ?
O1_1 C1_1 C2_1 110.9(3) . . ?
O1_1 C1_1 C4_1 106.3(4) . . ?
C2_1 C1_1 C4_1 109.6(3) . . ?
O1_1 C1_1 C3_1 111.5(3) . . ?
C2_1 C1_1 C3_1 109.3(3) . . ?
C4_1 C1_1 C3_1 109.2(3) . . ?
F1_1 C2_1 F2_1 107.1(3) . . ?
F1_1 C2_1 F3_1 108.0(4) . . ?
F2_1 C2_1 F3_1 107.2(5) . . ?
F1_1 C2_1 C1_1 111.6(4) . . ?
F2_1 C2_1 C1_1 113.0(3) . . ?
F3_1 C2_1 C1_1 109.7(4) . . ?
F5_1 C3_1 F4_1 107.4(4) . . ?
F5_1 C3_1 F6_1 107.2(4) . . ?
F4_1 C3_1 F6_1 108.3(5) . . ?
F5_1 C3_1 C1_1 110.9(3) . . ?
F4_1 C3_1 C1_1 109.9(4) . . ?
F6_1 C3_1 C1_1 112.9(4) . . ?
F9_1 C4_1 F7_1 106.8(4) . . ?
F9_1 C4_1 F8_1 107.2(4) . . ?
F7_1 C4_1 F8_1 108.4(4) . . ?
F9_1 C4_1 C1_1 112.0(4) . . ?
F7_1 C4_1 C1_1 111.9(3) . . ?
F8_1 C4_1 C1_1 110.3(4) . . ?
C1_2 O1_2 Al02 149.3(4) . . ?
O1_2 C1_2 C3_2 112.1(5) . . ?
O1_2 C1_2 C4_2 107.9(5) . . ?
C3_2 C1_2 C4_2 112.1(5) . . ?
O1_2 C1_2 C2_2 107.5(5) . . ?
C3_2 C1_2 C2_2 108.9(5) . . ?
C4_2 C1_2 C2_2 108.2(6) . . ?
F2_2 C2_2 F3_2 122.6(7) . . ?
F2_2 C2_2 F1_2 105.4(6) . . ?
F3_2 C2_2 F1_2 105.5(6) . . ?
F2_2 C2_2 C1_2 109.7(5) . . ?
F3_2 C2_2 C1_2 105.5(6) . . ?
F1_2 C2_2 C1_2 107.1(5) . . ?
F6_2 C3_2 F4_2 110.2(4) . . ?
F6_2 C3_2 F5_2 104.2(5) . . ?
F4_2 C3_2 F5_2 104.6(5) . . ?
F6_2 C3_2 C1_2 115.1(5) . . ?
F4_2 C3_2 C1_2 111.6(4) . . ?
F5_2 C3_2 C1_2 110.4(5) . . ?
F9_2 C4_2 F7_2 108.9(8) . . ?
F9_2 C4_2 F8_2 107.7(7) . . ?
F7_2 C4_2 F8_2 108.5(7) . . ?
F9_2 C4_2 C1_2 113.6(7) . . ?
F7_2 C4_2 C1_2 108.4(7) . . ?
F8_2 C4_2 C1_2 109.6(6) . . ?
C1_3 O1_3 Al02 152.7(6) . . ?
O1_3 C1_3 C4_3 110.8(8) . . ?
O1_3 C1_3 C3_3 108.5(7) . . ?
C4_3 C1_3 C3_3 111.4(8) . . ?
O1_3 C1_3 C2_3 112.9(9) . . ?
C4_3 C1_3 C2_3 106.6(9) . . ?
C3_3 C1_3 C2_3 106.6(9) . . ?
F3_3 C2_3 F1_3 110.4(13) . . ?
F3_3 C2_3 F2_3 107.1(14) . . ?
F1_3 C2_3 F2_3 110.4(14) . . ?
F3_3 C2_3 C1_3 109.9(12) . . ?
F1_3 C2_3 C1_3 108.7(11) . . ?
F2_3 C2_3 C1_3 110.4(13) . . ?
F4_3 C3_3 F6_3 108.3(7) . . ?
F4_3 C3_3 F5_3 109.1(7) . . ?
F6_3 C3_3 F5_3 107.9(8) . . ?
F4_3 C3_3 C1_3 109.8(8) . . ?
F6_3 C3_3 C1_3 111.0(7) . . ?
F5_3 C3_3 C1_3 110.7(7) . . ?
F8_3 C4_3 F7_3 106.6(10) . . ?
F8_3 C4_3 F9_3 109.5(8) . . ?
F7_3 C4_3 F9_3 106.2(10) . . ?
F8_3 C4_3 C1_3 113.4(8) . . ?
F7_3 C4_3 C1_3 110.5(11) . . ?
F9_3 C4_3 C1_3 110.4(7) . . ?
C1_4 O1_4 Al02 145.3(7) . . ?
O1_4 C1_4 C3_4 106.8(6) . . ?
O1_4 C1_4 C2_4 115.2(6) . . ?
C3_4 C1_4 C2_4 109.9(5) . . ?
O1_4 C1_4 C4_4 106.5(6) . . ?
C3_4 C1_4 C4_4 110.0(5) . . ?
C2_4 C1_4 C4_4 108.3(5) . . ?
F2_4 C2_4 F1_4 104.4(5) . . ?
F2_4 C2_4 F3_4 106.9(7) . . ?
F1_4 C2_4 F3_4 109.0(6) . . ?
F2_4 C2_4 C1_4 113.2(6) . . ?
F1_4 C2_4 C1_4 112.6(4) . . ?
F3_4 C2_4 C1_4 110.5(6) . . ?
F4_4 C3_4 F5_4 102.6(7) . . ?
F4_4 C3_4 F6_4 105.5(6) . . ?
F5_4 C3_4 F6_4 105.8(6) . . ?
F4_4 C3_4 C1_4 118.1(6) . . ?
F5_4 C3_4 C1_4 109.9(6) . . ?
F6_4 C3_4 C1_4 113.7(5) . . ?
F7_4 C4_4 F8_4 104.0(6) . . ?
F7_4 C4_4 F9_4 111.7(6) . . ?
F8_4 C4_4 F9_4 106.0(8) . . ?
F7_4 C4_4 C1_4 111.1(5) . . ?
F8_4 C4_4 C1_4 111.9(6) . . ?
F9_4 C4_4 C1_4 111.8(6) . . ?
C1_5 O1_5 Al02 144.4(9) . . ?
O1_5 C1_5 C3_5 104.4(8) . . ?
O1_5 C1_5 C2_5 118.0(7) . . ?
C3_5 C1_5 C2_5 108.7(7) . . ?
O1_5 C1_5 C4_5 107.0(8) . . ?
C3_5 C1_5 C4_5 109.2(7) . . ?
C2_5 C1_5 C4_5 109.2(7) . . ?
F1_5 C2_5 F2_5 117.8(9) . . ?
F1_5 C2_5 F3_5 102.4(8) . . ?
F2_5 C2_5 F3_5 105.2(7) . . ?
F1_5 C2_5 C1_5 107.9(7) . . ?
F2_5 C2_5 C1_5 112.4(7) . . ?
F3_5 C2_5 C1_5 110.6(8) . . ?
F6_5 C3_5 F4_5 106.3(10) . . ?
F6_5 C3_5 F5_5 108.4(11) . . ?
F4_5 C3_5 F5_5 111.0(10) . . ?
F6_5 C3_5 C1_5 117.0(10) . . ?
F4_5 C3_5 C1_5 108.9(7) . . ?
F5_5 C3_5 C1_5 105.1(9) . . ?
F9_5 C4_5 F7_5 111.8(9) . . ?
F9_5 C4_5 F8_5 106.5(8) . . ?
F7_5 C4_5 F8_5 109.8(10) . . ?
F9_5 C4_5 C1_5 110.4(7) . . ?
F7_5 C4_5 C1_5 106.3(9) . . ?
F8_5 C4_5 C1_5 112.1(7) . . ?
C2_6 C1_6 C8_6 123.1(5) . . ?
C2_6 C1_6 Rh01 71.1(3) . . ?
C8_6 C1_6 Rh01 113.7(3) . . ?
C2_6 C1_6 H1_6 114.0 . . ?
C8_6 C1_6 H1_6 114.0 . . ?
Rh01 C1_6 H1_6 114.0 . . ?
C1_6 C2_6 C3_6 128.3(5) . . ?
C1_6 C2_6 Rh01 72.5(4) . . ?
C3_6 C2_6 Rh01 111.0(4) . . ?
C1_6 C2_6 H2_6 112.6 . . ?
C3_6 C2_6 H2_6 112.6 . . ?
Rh01 C2_6 H2_6 112.6 . . ?
C4_6 C3_6 C2_6 112.0(5) . . ?
C4_6 C3_6 H3A_6 109.2 . . ?
C2_6 C3_6 H3A_6 109.2 . . ?
C4_6 C3_6 H3AB_6 109.2 . . ?
C2_6 C3_6 H3AB_6 109.2 . . ?
H3A_6 C3_6 H3AB_6 107.9 . . ?
C3_6 C4_6 C5_6 113.8(5) . . ?
C3_6 C4_6 H4A_6 108.8 . . ?
C5_6 C4_6 H4A_6 108.8 . . ?
C3_6 C4_6 H4AB_6 108.8 . . ?
C5_6 C4_6 H4AB_6 108.8 . . ?
H4A_6 C4_6 H4AB_6 107.7 . . ?
C6_6 C5_6 C4_6 122.1(5) . . ?
C6_6 C5_6 Rh01 71.0(3) . . ?
C4_6 C5_6 Rh01 112.5(4) . . ?
C6_6 C5_6 H5_6 114.6 . . ?
C4_6 C5_6 H5_6 114.6 . . ?
Rh01 C5_6 H5_6 114.6 . . ?
C5_6 C6_6 C7_6 124.4(6) . . ?
C5_6 C6_6 Rh01 69.3(4) . . ?
C7_6 C6_6 Rh01 112.3(4) . . ?
C5_6 C6_6 H6_6 114.2 . . ?
C7_6 C6_6 H6_6 114.2 . . ?
Rh01 C6_6 H6_6 114.2 . . ?
C6_6 C7_6 C8_6 116.0(4) . . ?
C6_6 C7_6 H7A_6 108.3 . . ?
C8_6 C7_6 H7A_6 108.3 . . ?
C6_6 C7_6 H7AB_6 108.3 . . ?
C8_6 C7_6 H7AB_6 108.3 . . ?
H7A_6 C7_6 H7AB_6 107.4 . . ?
C7_6 C8_6 C1_6 111.4(4) . . ?
C7_6 C8_6 H8A_6 109.3 . . ?
C1_6 C8_6 H8A_6 109.3 . . ?
C7_6 C8_6 H8AB_6 109.3 . . ?
C1_6 C8_6 H8AB_6 109.3 . . ?
H8A_6 C8_6 H8AB_6 108.0 . . ?
C2_7 C1_7 C8_7 122.1(13) . . ?
C2_7 C1_7 Rh01 111.7(10) . . ?
C8_7 C1_7 Rh01 68.3(10) . . ?
C2_7 C1_7 H1_7 115.3 . . ?
C8_7 C1_7 H1_7 115.3 . . ?
Rh01 C1_7 H1_7 115.3 . . ?
C1_7 C2_7 C3_7 119.2(14) . . ?
C1_7 C2_7 H2A_7 107.5 . . ?
C3_7 C2_7 H2A_7 107.5 . . ?
C1_7 C2_7 H2AB_7 107.5 . . ?
C3_7 C2_7 H2AB_7 107.5 . . ?
H2A_7 C2_7 H2AB_7 107.0 . . ?
C4_7 C3_7 C2_7 110.5(13) . . ?
C4_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C4_7 C3_7 H3AB_7 109.5 . . ?
C2_7 C3_7 H3AB_7 109.5 . . ?
H3A_7 C3_7 H3AB_7 108.1 . . ?
C3_7 C4_7 C5_7 121.3(16) . . ?
C3_7 C4_7 Rh01 112.5(16) . . ?
C5_7 C4_7 Rh01 72.1(10) . . ?
C3_7 C4_7 H4_7 114.6 . . ?
C5_7 C4_7 H4_7 114.6 . . ?
Rh01 C4_7 H4_7 114.6 . . ?
C6_7 C5_7 C4_7 118.6(13) . . ?
C6_7 C5_7 Rh01 117.3(8) . . ?
C4_7 C5_7 Rh01 65.9(12) . . ?
C6_7 C5_7 H5_7 115.4 . . ?
C4_7 C5_7 H5_7 115.4 . . ?
Rh01 C5_7 H5_7 115.4 . . ?
C5_7 C6_7 C7_7 111.5(13) . . ?
C5_7 C6_7 H6A_7 109.3 . . ?
C7_7 C6_7 H6A_7 109.3 . . ?
C5_7 C6_7 H6AB_7 109.3 . . ?
C7_7 C6_7 H6AB_7 109.3 . . ?
H6A_7 C6_7 H6AB_7 108.0 . . ?
C8_7 C7_7 C6_7 109.4(12) . . ?
C8_7 C7_7 H7A_7 109.8 . . ?
C6_7 C7_7 H7A_7 109.8 . . ?
C8_7 C7_7 H7AB_7 109.8 . . ?
C6_7 C7_7 H7AB_7 109.8 . . ?
H7A_7 C7_7 H7AB_7 108.2 . . ?
C7_7 C8_7 C1_7 122.1(13) . . ?
C7_7 C8_7 Rh01 122.0(16) . . ?
C1_7 C8_7 Rh01 69.0(8) . . ?
C7_7 C8_7 H8_7 112.4 . . ?
C1_7 C8_7 H8_7 112.4 . . ?
Rh01 C8_7 H8_7 112.4 . . ?
C2_8 C1_8 C6_8 120.47(19) . . ?
C2_8 C1_8 C7_8 118.9(2) . . ?
C6_8 C1_8 C7_8 120.5(2) . . ?
C2_8 C1_8 Rh01 74.60(12) . . ?
C6_8 C1_8 Rh01 73.27(11) . . ?
C7_8 C1_8 Rh01 127.79(17) . . ?
C3_8 C2_8 C1_8 119.44(19) . . ?
C3_8 C2_8 C8_8 119.6(2) . . ?
C1_8 C2_8 C8_8 121.0(2) . . ?
C3_8 C2_8 Rh01 71.35(11) . . ?
C1_8 C2_8 Rh01 69.55(11) . . ?
C8_8 C2_8 Rh01 131.7(2) . . ?
C2_8 C3_8 C4_8 119.57(19) . . ?
C2_8 C3_8 C9_8 121.0(2) . . ?
C4_8 C3_8 C9_8 119.4(2) . . ?
C2_8 C3_8 Rh01 73.14(12) . . ?
C4_8 C3_8 Rh01 70.84(12) . . ?
C9_8 C3_8 Rh01 130.39(19) . . ?
C5_8 C4_8 C3_8 120.9(2) . . ?
C5_8 C4_8 C10_8 119.0(2) . . ?
C3_8 C4_8 C10_8 120.0(2) . . ?
C5_8 C4_8 Rh01 74.51(13) . . ?
C3_8 C4_8 Rh01 73.14(12) . . ?
C10_8 C4_8 Rh01 127.75(18) . . ?
C6_8 C5_8 C4_8 119.6(2) . . ?
C6_8 C5_8 C11_8 120.2(3) . . ?
C4_8 C5_8 C11_8 120.2(3) . . ?
C6_8 C5_8 Rh01 71.06(12) . . ?
C4_8 C5_8 Rh01 69.82(12) . . ?
C11_8 C5_8 Rh01 131.92(18) . . ?
C5_8 C6_8 C1_8 119.61(19) . . ?
C5_8 C6_8 C12_8 120.5(3) . . ?
C1_8 C6_8 C12_8 119.9(3) . . ?
C5_8 C6_8 Rh01 73.71(12) . . ?
C1_8 C6_8 Rh01 70.28(11) . . ?
C12_8 C6_8 Rh01 128.06(16) . . ?
C1_8 C7_8 H7A_8 109.5 . . ?
C1_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C1_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C2_8 C8_8 H8A_8 109.5 . . ?
C2_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C2_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C3_8 C9_8 H9A_8 109.5 . . ?
C3_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C3_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C4_8 C10_8 H10A_8 109.5 . . ?
C4_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C4_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C5_8 C11_8 H11A_8 109.5 . . ?
C5_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
C5_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
C6_8 C12_8 H12A_8 109.5 . . ?
C6_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
C6_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C1_9 O1_9 Al02 145.2(14) . . ?
O1_9 C1_9 C2_9 105.3(12) . . ?
O1_9 C1_9 C4_9 117.0(11) . . ?
C2_9 C1_9 C4_9 109.4(10) . . ?
O1_9 C1_9 C3_9 107.1(13) . . ?
C2_9 C1_9 C3_9 109.9(10) . . ?
C4_9 C1_9 C3_9 107.9(11) . . ?
F1_9 C2_9 F3_9 108.5(13) . . ?
F1_9 C2_9 F2_9 108.2(14) . . ?
F3_9 C2_9 F2_9 107.4(16) . . ?
F1_9 C2_9 C1_9 109.0(10) . . ?
F3_9 C2_9 C1_9 114.9(12) . . ?
F2_9 C2_9 C1_9 108.6(15) . . ?
F6_9 C3_9 F4_9 110.4(16) . . ?
F6_9 C3_9 F5_9 104.1(15) . . ?
F4_9 C3_9 F5_9 111.2(17) . . ?
F6_9 C3_9 C1_9 114.0(14) . . ?
F4_9 C3_9 C1_9 109.2(13) . . ?
F5_9 C3_9 C1_9 107.8(12) . . ?
F8_9 C4_9 F9_9 109.8(17) . . ?
F8_9 C4_9 F7_9 107.8(16) . . ?
F9_9 C4_9 F7_9 105.6(15) . . ?
F8_9 C4_9 C1_9 113.2(13) . . ?
F9_9 C4_9 C1_9 108.0(12) . . ?
F7_9 C4_9 C1_9 112.1(12) . . ?
C1_10 O1_10 Al02 148.5(4) . . ?
O1_10 C1_10 C3_10 108.8(5) . . ?
O1_10 C1_10 C4_10 107.8(5) . . ?
C3_10 C1_10 C4_10 111.6(6) . . ?
O1_10 C1_10 C2_10 111.4(5) . . ?
C3_10 C1_10 C2_10 109.4(5) . . ?
C4_10 C1_10 C2_10 108.0(5) . . ?
F3_10 C2_10 F1_10 107.3(4) . . ?
F3_10 C2_10 F2_10 106.9(4) . . ?
F1_10 C2_10 F2_10 107.5(4) . . ?
F3_10 C2_10 C1_10 110.9(4) . . ?
F1_10 C2_10 C1_10 111.1(4) . . ?
F2_10 C2_10 C1_10 112.8(4) . . ?
F5_10 C3_10 F4_10 105.3(7) . . ?
F5_10 C3_10 F6_10 108.4(8) . . ?
F4_10 C3_10 F6_10 105.8(8) . . ?
F5_10 C3_10 C1_10 112.1(7) . . ?
F4_10 C3_10 C1_10 112.1(6) . . ?
F6_10 C3_10 C1_10 112.6(8) . . ?
F7_10 C4_10 F8_10 108.7(5) . . ?
F7_10 C4_10 F9_10 107.2(6) . . ?
F8_10 C4_10 F9_10 107.7(7) . . ?
F7_10 C4_10 C1_10 110.3(5) . . ?
F8_10 C4_10 C1_10 112.4(6) . . ?
F9_10 C4_10 C1_10 110.3(7) . . ?
C1_11 O1_11 Al02 150.3(6) . . ?
O1_11 C1_11 C3_11 112.4(8) . . ?
O1_11 C1_11 C4_11 111.8(8) . . ?
C3_11 C1_11 C4_11 111.7(9) . . ?
O1_11 C1_11 C2_11 107.3(7) . . ?
C3_11 C1_11 C2_11 108.5(8) . . ?
C4_11 C1_11 C2_11 104.7(8) . . ?
F1_11 C2_11 F2_11 109.5(9) . . ?
F1_11 C2_11 F3_11 113.6(10) . . ?
F2_11 C2_11 F3_11 110.6(9) . . ?
F1_11 C2_11 C1_11 110.1(8) . . ?
F2_11 C2_11 C1_11 111.2(8) . . ?
F3_11 C2_11 C1_11 101.6(9) . . ?
F5_11 C3_11 F4_11 116.2(12) . . ?
F5_11 C3_11 F6_11 85.2(9) . . ?
F4_11 C3_11 F6_11 111.0(10) . . ?
F5_11 C3_11 C1_11 114.0(10) . . ?
F4_11 C3_11 C1_11 112.7(8) . . ?
F6_11 C3_11 C1_11 115.1(10) . . ?
C3_11 F5_11 F6_11 48.3(6) . . ?
C3_11 F6_11 F5_11 46.5(6) . . ?
F7_11 C4_11 F9_11 101.6(11) . . ?
F7_11 C4_11 F8_11 109.6(11) . . ?
F9_11 C4_11 F8_11 105.0(10) . . ?
F7_11 C4_11 C1_11 110.6(10) . . ?
F9_11 C4_11 C1_11 113.4(10) . . ?
F8_11 C4_11 C1_11 115.7(10) . . ?

