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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_025hdmaf17
_database_code_depnum_ccdc_archive 'CCDC 1981261'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C47 H50 Al F36 N5 O4 Si'
_chemical_formula_sum            'C47 H50 Al F36 N5 O4 Si'
_chemical_formula_weight         1487.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.8558(3)
_cell_length_b                   19.5631(5)
_cell_length_c                   14.1328(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.318(3)
_cell_angle_gamma                90
_cell_volume                     2976.99(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4731
_cell_measurement_theta_min      3.1090
_cell_measurement_theta_max      76.1180

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.979
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.53163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            15891
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.879
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5823
_reflns_number_gt                4575
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
;
The hydrogen atoms were set at geometric
positions. The exception is the NH2 group and the hydride 
directly bound to the silicon atom, which were located using 
the difference Fourier map and then refined. 
This resulted with hydrogens and the hydride at sensible positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+1.5213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5823
_refine_ls_number_parameters     650
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1983
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.56730(9) 0.250000 0.33639(7) 0.0248(2) Uani 1 2 d DS T P . .
F11 F 0.3042(2) 0.250000 0.0590(2) 0.0563(7) Uani 1 2 d DS T P . .
F16 F 0.6697(3) 0.2731(2) 0.0208(3) 0.0591(14) Uani 0.5 1 d D U P . .
F17 F 0.6575(4) 0.1751(3) 0.0855(3) 0.0666(12) Uani 0.5 1 d D U P . .
F19 F 0.2907(6) 0.1578(3) 0.2993(5) 0.0797(16) Uani 0.5 1 d D . P A -2
F20 F 0.1287(4) 0.2036(4) 0.3445(4) 0.0868(18) Uani 0.5 1 d D . P A -2
F21 F 0.2362(3) 0.2587(9) 0.2529(3) 0.085(3) Uani 0.5 1 d D . P A -2
F25 F 0.2916(10) 0.1422(5) 0.4899(10) 0.105(3) Uani 0.5 1 d D . P B -2
F26 F 0.1897(5) 0.2295(3) 0.5295(4) 0.092(3) Uani 0.5 1 d D . P B -2
F27 F 0.3856(5) 0.2211(4) 0.5758(3) 0.096(3) Uani 0.5 1 d D . P B -2
C25 C 0.3271(4) 0.250000 0.4142(3) 0.0369(9) Uani 1 2 d DS T P . .
C26 C 0.2439(6) 0.2167(4) 0.3274(5) 0.0581(16) Uani 0.5 1 d D . P A -2
C28 C 0.2980(6) 0.2100(4) 0.5034(5) 0.0656(19) Uani 0.5 1 d D . P B -2
F1A F 0.9132(6) 0.1599(4) 0.3640(9) 0.122(3) Uani 0.519(3) 1 d D . P C 1
F2A F 0.9001(9) 0.0599(4) 0.4337(7) 0.098(3) Uani 0.519(3) 1 d D . P C 1
F3A F 0.8793(7) 0.1521(4) 0.5130(6) 0.128(4) Uani 0.519(3) 1 d D . P C 1
F4A F 0.7732(9) 0.0888(4) 0.2472(5) 0.115(2) Uani 0.519(3) 1 d D . P C 1
F5A F 0.6905(6) 0.0129(2) 0.3306(5) 0.090(2) Uani 0.519(3) 1 d D . P C 1
F6A F 0.5719(6) 0.0905(3) 0.2636(5) 0.108(3) Uani 0.519(3) 1 d D . P C 1
F7A F 0.6422(9) 0.1503(5) 0.5419(5) 0.113(4) Uani 0.519(3) 1 d D . P C 1
F8A F 0.6954(9) 0.0448(4) 0.5185(5) 0.121(3) Uani 0.519(3) 1 d D . P C 1
F9A F 0.5250(7) 0.0849(4) 0.4432(9) 0.118(3) Uani 0.519(3) 1 d D . P C 1
O1 O 0.6798(4) 0.1901(2) 0.3713(3) 0.0364(7) Uani 0.519(3) 1 d D . P C 1
C17A C 0.7114(16) 0.1250(9) 0.3965(11) 0.0382(7) Uani 0.519(3) 1 d D . P C 1
C18A C 0.8532(13) 0.1226(5) 0.4265(8) 0.089(2) Uani 0.519(3) 1 d D . P C 1
C19A C 0.6841(8) 0.0786(4) 0.3071(7) 0.083(3) Uani 0.519(3) 1 d D . P C 1
C20A C 0.6408(10) 0.0995(5) 0.4770(9) 0.090(3) Uani 0.519(3) 1 d D U P C 1
F1 F 0.8654(7) 0.1684(7) 0.3155(6) 0.138(5) Uani 0.481(3) 1 d D . P C 2
F2 F 0.9244(7) 0.0927(5) 0.4201(8) 0.098(3) Uani 0.481(3) 1 d D . P C 2
F3 F 0.8689(7) 0.1991(3) 0.4682(7) 0.139(4) Uani 0.481(3) 1 d D . P C 2
F4 F 0.7431(10) 0.0487(6) 0.2798(6) 0.115(2) Uani 0.481(3) 1 d D . P C 2
F5 F 0.7331(7) 0.0059(2) 0.4236(5) 0.094(2) Uani 0.481(3) 1 d D . P C 2
F6 F 0.5689(6) 0.0413(3) 0.3377(5) 0.090(2) Uani 0.481(3) 1 d D . P C 2
F7 F 0.7803(6) 0.1052(3) 0.5660(4) 0.0802(18) Uani 0.481(3) 1 d D . P C 2
F8 F 0.6576(7) 0.1907(4) 0.5313(4) 0.0709(18) Uani 0.481(3) 1 d D . P C 2
F9 F 0.5777(8) 0.0859(6) 0.5068(8) 0.126(4) Uani 0.481(3) 1 d D . P C 2
O1A O 0.6330(4) 0.1695(2) 0.3469(4) 0.0364(7) Uani 0.481(3) 1 d D . P C 2
C20 C 0.6836(9) 0.1268(5) 0.5020(12) 0.089(2) Uani 0.481(3) 1 d D U P C 2
C17 C 0.7131(18) 0.1274(10) 0.3991(12) 0.0382(7) Uani 0.481(3) 1 d D . P C 2
C18 C 0.8514(14) 0.1465(6) 0.4004(8) 0.089(2) Uani 0.481(3) 1 d D . P C 2
C19 C 0.6866(9) 0.0536(6) 0.3626(7) 0.083(3) Uani 0.481(3) 1 d D . P C 2
F10 F 0.4100(5) 0.1540(2) 0.0873(4) 0.0574(10) Uani 0.5 1 d D . P C -1
F12 F 0.4416(4) 0.2184(3) -0.0313(3) 0.0590(11) Uani 0.5 1 d D . P C -1
F13 F 0.4021(4) 0.3582(2) 0.1568(4) 0.0606(11) Uani 0.5 1 d D . P C -1
F14 F 0.4612(4) 0.3518(3) 0.0175(3) 0.0636(12) Uani 0.5 1 d D . P C -1
F15 F 0.5931(4) 0.3738(2) 0.1398(3) 0.0594(11) Uani 0.5 1 d D . P C -1
F22 F 0.3470(5) 0.3599(3) 0.3584(6) 0.0774(16) Uani 0.5 1 d D . P A -2
F23 F 0.1746(5) 0.3350(3) 0.4078(6) 0.092(2) Uani 0.5 1 d D . P A -2
F24 F 0.3415(9) 0.3452(6) 0.5108(8) 0.099(3) Uani 0.5 1 d D . P A -2
O2 O 0.5048(3) 0.2403(8) 0.2168(2) 0.032(3) Uani 0.5 1 d . . P C -1
O3 O 0.4477(3) 0.2387(5) 0.4039(3) 0.035(2) Uani 0.5 1 d . . P A -1
C21 C 0.5150(4) 0.2596(7) 0.1266(3) 0.031(3) Uani 0.5 1 d D . P C -1
C22 C 0.4171(5) 0.2189(3) 0.0599(4) 0.0439(13) Uani 0.5 1 d D . P C -1
C23 C 0.4919(6) 0.3378(4) 0.1095(5) 0.0457(15) Uani 0.5 1 d D . P C -1
C27 C 0.2960(6) 0.3244(4) 0.4225(5) 0.0628(18) Uani 0.5 1 d D . P A -2
Si1 Si 0.78784(9) 0.250000 0.82441(7) 0.0265(2) Uani 1 2 d S T P . .
C1 C 0.9260(2) 0.31429(13) 0.97448(17) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.85792(18) 0.32078(11) 0.88621(14) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.8135(4) 0.250000 0.7105(3) 0.0439(8) Uani 1 2 d DS T P . .
N2 N 0.9635(2) 0.37087(12) 1.02485(16) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.9557(3) 0.250000 1.0149(2) 0.0255(7) Uani 1 2 d S T P . .
H2 H 1.001275 0.250000 1.076899 0.031 Uiso 1 2 calc R U P . .
C3 C 1.0605(3) 0.36609(16) 1.1063(2) 0.0414(7) Uani 1 1 d . . . . .
H3C H 1.023860 0.351028 1.162654 0.062 Uiso 1 1 calc R U . . .
H3D H 1.099227 0.410990 1.118688 0.062 Uiso 1 1 calc R U . . .
H3E H 1.123487 0.333033 1.092149 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8825(3) 0.43037(14) 1.0271(2) 0.0380(6) Uani 1 1 d . . . . .
H4A H 0.913269 0.467619 0.990122 0.057 Uiso 1 1 calc R U . . .
H4B H 0.881904 0.445187 1.093294 0.057 Uiso 1 1 calc R U . . .
H4C H 0.797945 0.418206 0.999430 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8609(2) 0.38370(12) 0.83062(17) 0.0265(5) Uani 1 1 d . . . . .
C6 C 0.9722(2) 0.40275(13) 0.79663(19) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.9720(3) 0.46209(14) 0.7422(2) 0.0367(6) Uani 1 1 d . . . . .
H7 H 1.046767 0.476416 0.719877 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8656(3) 0.50061(14) 0.7198(2) 0.0404(7) Uani 1 1 d . . . . .
H8 H 0.867453 0.540775 0.682245 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7568(3) 0.48044(14) 0.7524(2) 0.0380(6) Uani 1 1 d . . . . .
H9 H 0.683852 0.506955 0.736166 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7510(3) 0.42235(13) 0.80832(19) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.6280(3) 0.40351(16) 0.8416(2) 0.0385(6) Uani 1 1 d . . . . .
H11 H 0.642867 0.364732 0.887701 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5729(4) 0.4634(2) 0.8928(3) 0.0603(10) Uani 1 1 d . . . . .
H12A H 0.633137 0.478731 0.946178 0.090 Uiso 1 1 calc R U . . .
H12B H 0.496621 0.448453 0.917076 0.090 Uiso 1 1 calc R U . . .
H12C H 0.553714 0.501261 0.847919 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5349(3) 0.3797(2) 0.7575(3) 0.0495(8) Uani 1 1 d . . . . .
H13A H 0.514254 0.417992 0.713635 0.074 Uiso 1 1 calc R U . . .
H13B H 0.459327 0.363193 0.781179 0.074 Uiso 1 1 calc R U . . .
H13C H 0.571710 0.342618 0.723765 0.074 Uiso 1 1 calc R U . . .
C14 C 1.0916(3) 0.36125(14) 0.8137(2) 0.0368(6) Uani 1 1 d . . . . .
H14 H 1.073112 0.317723 0.846259 0.044 Uiso 1 1 calc R U . . .
C15 C 1.1925(3) 0.39920(18) 0.8783(3) 0.0471(7) Uani 1 1 d . . . . .
H15A H 1.213607 0.441571 0.847025 0.071 Uiso 1 1 calc R U . . .
H15B H 1.266541 0.370268 0.890337 0.071 Uiso 1 1 calc R U . . .
H15C H 1.162189 0.410134 0.938916 0.071 Uiso 1 1 calc R U . . .
C16 C 1.1386(3) 0.34295(18) 0.7192(3) 0.0518(8) Uani 1 1 d . . . . .
H16A H 1.071521 0.321463 0.676477 0.078 Uiso 1 1 calc R U . . .
H16B H 1.208559 0.311098 0.731308 0.078 Uiso 1 1 calc R U . . .
H16C H 1.165955 0.384576 0.689408 0.078 Uiso 1 1 calc R U . . .
H1 H 0.669(6) 0.250000 0.825(5) 0.062 Uiso 1 2 d S U P . .
F18 F 0.7341(2) 0.250000 0.1694(2) 0.0744(11) Uani 1 2 d DS TU P C .
C24 C 0.6469(5) 0.2415(6) 0.0999(4) 0.0472(18) Uani 0.5 1 d D U P . .
H3A H 0.772(5) 0.250000 0.661(4) 0.057 Uiso 1 2 d DS U P . .
H3B H 0.881(4) 0.250000 0.698(5) 0.057 Uiso 1 2 d DS U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.719(4) . ?
Al1 O1 1.719(4) 4_565 ?
Al1 O3 1.720(4) . ?
Al1 O1A 1.727(4) 4_565 ?
Al1 O1A 1.727(4) . ?
Al1 O2 1.750(4) . ?
F11 C22 1.366(7) . ?
F16 F16 0.904(10) 4_565 ?
F16 C24 1.208(7) 4_565 ?
F16 C24 1.327(7) . ?
F16 F17 1.382(7) 4_565 ?
F17 C24 1.322(12) . ?
F17 C24 1.649(13) 4_565 ?
F19 C26 1.340(8) . ?
F20 C26 1.328(7) . ?
F21 C26 1.330(11) . ?
F25 C28 1.339(10) . ?
F26 C28 1.332(7) . ?
F27 C28 1.323(8) . ?
C25 O3 1.354(5) . ?
C25 C27 1.503(8) 4_565 ?
C25 C27 1.503(8) . ?
C25 C28 1.551(7) 4_565 ?
C25 C28 1.551(7) . ?
C25 C26 1.569(8) . ?
C25 C26 1.569(8) 4_565 ?
F1A C18A 1.372(12) . ?
F2A C18A 1.326(10) . ?
F3A C18A 1.349(12) . ?
F4A C19A 1.378(11) . ?
F5A C19A 1.327(9) . ?
F6A C19A 1.313(9) . ?
F7A C20A 1.351(12) . ?
F8A C20A 1.324(10) . ?
F9A C20A 1.318(12) . ?
O1 C17A 1.36(2) . ?
C17A C20A 1.533(13) . ?
C17A C18A 1.545(13) . ?
C17A C19A 1.554(12) . ?
F1 C18 1.302(12) . ?
F2 C18 1.324(10) . ?
F3 C18 1.402(12) . ?
F4 C19 1.393(11) . ?
F5 C19 1.327(10) . ?
F6 C19 1.304(10) . ?
F7 C20 1.363(11) . ?
F8 C20 1.357(12) . ?
F9 C20 1.410(12) . ?
O1A C17 1.35(2) . ?
C20 C17 1.528(14) . ?
C17 C18 1.545(13) . ?
C17 C19 1.547(13) . ?
F10 C22 1.332(8) . ?
F12 C22 1.350(7) . ?
F13 C23 1.313(8) . ?
F14 C23 1.329(8) . ?
F15 C23 1.329(7) . ?
F22 C27 1.318(8) . ?
F23 C27 1.323(8) . ?
F24 C27 1.344(10) . ?
O2 C21 1.347(8) . ?
C21 C22 1.548(9) . ?
C21 C23 1.564(12) . ?
C21 C24 1.567(7) . ?
Si1 N3 1.669(4) . ?
Si1 N1 1.758(2) . ?
Si1 N1 1.758(2) 4_565 ?
Si1 H1 1.29(7) . ?
C1 N2 1.351(3) . ?
C1 N1 1.372(3) . ?
C1 C2 1.402(3) . ?
N1 C5 1.463(3) . ?
N3 H3A 0.78(4) . ?
N3 H3B 0.77(4) . ?
N2 C3 1.461(4) . ?
N2 C4 1.462(4) . ?
C2 H2 0.9500 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.407(4) . ?
C5 C10 1.414(4) . ?
C6 C7 1.393(4) . ?
C6 C14 1.522(4) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.516(4) . ?
C11 C13 1.531(5) . ?
C11 C12 1.539(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.526(5) . ?
C14 C16 1.532(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F18 C24 1.286(6) 4_565 ?
F18 C24 1.286(6) . ?
C24 C24 0.33(2) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O1 86.0(3) . 4_565 ?
O1 Al1 O3 108.2(3) . . ?
O1 Al1 O3 119.2(3) 4_565 . ?
O1 Al1 O1A 109.1(3) . 4_565 ?
O1 Al1 O1A 23.51(16) 4_565 4_565 ?
O3 Al1 O1A 113.7(4) . 4_565 ?
O1A Al1 O1A 131.5(3) 4_565 . ?
O1 Al1 O2 112.1(4) . . ?
O1 Al1 O2 121.7(4) 4_565 . ?
O3 Al1 O2 107.1(2) . . ?
F16 F16 C24 76.3(6) 4_565 4_565 ?
F16 F16 C24 62.3(5) 4_565 . ?
C24 F16 C24 14.1(10) 4_565 . ?
F16 F16 F17 137.1(2) 4_565 4_565 ?
C24 F16 F17 60.9(6) 4_565 4_565 ?
C24 F16 F17 75.0(6) . 4_565 ?
C24 F17 F16 53.0(4) . 4_565 ?
C24 F17 C24 2.14(16) . 4_565 ?
F16 F17 C24 51.0(3) 4_565 4_565 ?
O3 C25 C27 94.6(5) . 4_565 ?
C27 C25 C27 151.3(6) 4_565 . ?
O3 C25 C28 118.0(4) . 4_565 ?
C27 C25 C28 51.4(4) 4_565 . ?
C27 C25 C28 110.8(4) . . ?
C28 C25 C28 60.7(6) 4_565 . ?
C27 C25 C26 63.0(4) 4_565 . ?
C27 C25 C26 110.5(5) . . ?
C28 C25 C26 133.5(4) 4_565 . ?
C28 C25 C26 105.6(4) . . ?
O3 C25 C26 116.9(4) . 4_565 ?
F20 C26 F21 107.3(6) . . ?
F20 C26 F19 106.8(7) . . ?
F21 C26 F19 106.6(8) . . ?
F20 C26 C25 113.5(5) . . ?
F21 C26 C25 109.5(7) . . ?
F19 C26 C25 112.7(5) . . ?
F27 C28 F26 108.1(6) . . ?
F27 C28 F25 107.0(8) . . ?
F26 C28 F25 107.0(7) . . ?
F27 C28 C25 110.2(5) . . ?
F26 C28 C25 111.0(5) . . ?
F25 C28 C25 113.3(7) . . ?
C17A O1 Al1 149.7(7) . . ?
O1 C17A C20A 111.5(12) . . ?
O1 C17A C18A 108.1(10) . . ?
C20A C17A C18A 111.2(13) . . ?
O1 C17A C19A 108.6(12) . . ?
C20A C17A C19A 110.6(11) . . ?
C18A C17A C19A 106.6(12) . . ?
F2A C18A F3A 106.9(9) . . ?
F2A C18A F1A 109.4(10) . . ?
F3A C18A F1A 107.1(11) . . ?
F2A C18A C17A 114.1(12) . . ?
F3A C18A C17A 108.8(9) . . ?
F1A C18A C17A 110.3(10) . . ?
F6A C19A F5A 107.8(8) . . ?
F6A C19A F4A 111.6(9) . . ?
F5A C19A F4A 106.0(8) . . ?
F6A C19A C17A 110.2(10) . . ?
F5A C19A C17A 111.3(11) . . ?
F4A C19A C17A 109.8(9) . . ?
F9A C20A F8A 109.7(10) . . ?
F9A C20A F7A 109.4(10) . . ?
F8A C20A F7A 109.2(9) . . ?
F9A C20A C17A 110.2(11) . . ?
F8A C20A C17A 110.7(12) . . ?
F7A C20A C17A 107.5(9) . . ?
C17 O1A Al1 146.7(7) . . ?
F8 C20 F7 104.8(10) . . ?
F8 C20 F9 107.8(10) . . ?
F7 C20 F9 110.8(10) . . ?
F8 C20 C17 111.2(11) . . ?
F7 C20 C17 113.4(13) . . ?
F9 C20 C17 108.7(12) . . ?
O1A C17 C20 109.0(13) . . ?
O1A C17 C18 114.7(13) . . ?
C20 C17 C18 108.1(12) . . ?
O1A C17 C19 108.0(11) . . ?
C20 C17 C19 104.9(13) . . ?
C18 C17 C19 111.6(14) . . ?
F1 C18 F2 108.5(11) . . ?
F1 C18 F3 111.5(12) . . ?
F2 C18 F3 114.5(10) . . ?
F1 C18 C17 107.2(11) . . ?
F2 C18 C17 111.4(14) . . ?
F3 C18 C17 103.5(9) . . ?
F6 C19 F5 108.9(9) . . ?
F6 C19 F4 106.3(9) . . ?
F5 C19 F4 109.0(9) . . ?
F6 C19 C17 113.4(9) . . ?
F5 C19 C17 113.7(12) . . ?
F4 C19 C17 105.2(10) . . ?
C21 O2 Al1 144.6(8) . . ?
C25 O3 Al1 147.9(5) . . ?
O2 C21 C22 107.4(8) . . ?
O2 C21 C23 112.9(9) . . ?
C22 C21 C23 108.9(5) . . ?
O2 C21 C24 110.7(6) . . ?
C22 C21 C24 108.4(6) . . ?
C23 C21 C24 108.5(7) . . ?
F10 C22 F12 107.2(5) . . ?
F10 C22 F11 110.0(5) . . ?
F12 C22 F11 106.3(5) . . ?
F10 C22 C21 111.9(6) . . ?
F12 C22 C21 112.5(5) . . ?
F11 C22 C21 108.8(5) . . ?
F13 C23 F14 108.9(7) . . ?
F13 C23 F15 108.2(6) . . ?
F14 C23 F15 107.5(5) . . ?
F13 C23 C21 109.5(5) . . ?
F14 C23 C21 111.6(5) . . ?
F15 C23 C21 111.1(6) . . ?
F22 C27 F23 107.9(6) . . ?
F22 C27 F24 110.0(8) . . ?
F23 C27 F24 109.9(7) . . ?
F22 C27 C25 109.8(5) . . ?
F23 C27 C25 111.6(6) . . ?
F24 C27 C25 107.8(7) . . ?
N3 Si1 N1 111.39(11) . . ?
N3 Si1 N1 111.39(11) . 4_565 ?
N1 Si1 N1 103.95(14) . 4_565 ?
N3 Si1 H1 107(3) . . ?
N1 Si1 H1 111.4(15) . . ?
N1 Si1 H1 111.4(16) 4_565 . ?
N2 C1 N1 119.6(2) . . ?
N2 C1 C2 118.8(2) . . ?
N1 C1 C2 121.5(2) . . ?
C1 N1 C5 121.3(2) . . ?
C1 N1 Si1 121.85(17) . . ?
C5 N1 Si1 115.70(16) . . ?
Si1 N3 H3A 136(5) . . ?
Si1 N3 H3B 120(5) . . ?
H3A N3 H3B 104(7) . . ?
C1 N2 C3 120.1(2) . . ?
C1 N2 C4 121.5(2) . . ?
C3 N2 C4 114.2(2) . . ?
C1 C2 C1 127.6(3) 4_565 . ?
C1 C2 H2 116.2 4_565 . ?
C1 C2 H2 116.2 . . ?
N2 C3 H3C 109.5 . . ?
N2 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
N2 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 121.3(2) . . ?
C6 C5 N1 119.0(2) . . ?
C10 C5 N1 119.6(2) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C14 118.3(2) . . ?
C5 C6 C14 123.8(2) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C5 117.8(3) . . ?
C9 C10 C11 118.7(2) . . ?
C5 C10 C11 123.5(2) . . ?
C10 C11 C13 110.7(2) . . ?
C10 C11 C12 111.8(3) . . ?
C13 C11 C12 109.9(3) . . ?
C10 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 C15 111.6(2) . . ?
C6 C14 C16 111.0(3) . . ?
C15 C14 C16 109.9(3) . . ?
C6 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 F18 C24 14.8(10) 4_565 . ?
C24 C24 F16 103.7(6) 4_565 4_565 ?
C24 C24 F18 82.6(5) 4_565 . ?
F16 C24 F18 121.3(5) 4_565 . ?
C24 C24 F17 169.3(3) 4_565 . ?
F16 C24 F17 66.0(6) 4_565 . ?
F18 C24 F17 100.0(6) . . ?
C24 C24 F16 62.3(5) 4_565 . ?
F16 C24 F16 41.4(5) 4_565 . ?
F18 C24 F16 112.7(6) . . ?
F17 C24 F16 107.4(6) . . ?
C24 C24 C21 77.0(6) 4_565 . ?
F16 C24 C21 125.3(5) 4_565 . ?
F18 C24 C21 113.1(5) . . ?
F17 C24 C21 111.0(7) . . ?
F16 C24 C21 111.9(6) . . ?
C24 C24 F17 8.6(3) 4_565 4_565 ?
F16 C24 F17 95.4(6) 4_565 4_565 ?
F18 C24 F17 84.9(6) . 4_565 ?
F17 C24 F17 160.8(6) . 4_565 ?
F16 C24 F17 54.0(5) . 4_565 ?
C21 C24 F17 83.5(7) . 4_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C25 C26 F20 72.4(7) 4_565 . . . ?
C27 C25 C26 F20 -77.0(8) . . . . ?
C28 C25 C26 F20 -21.3(10) 4_565 . . . ?
C28 C25 C26 F20 42.9(8) . . . . ?
C26 C25 C26 F20 -91.9(6) 4_565 . . . ?
C27 C25 C26 F21 -167.7(7) 4_565 . . . ?
C27 C25 C26 F21 42.9(6) . . . . ?
C28 C25 C26 F21 98.6(7) 4_565 . . . ?
C28 C25 C26 F21 162.8(5) . . . . ?
C26 C25 C26 F21 28.0(6) 4_565 . . . ?
C27 C25 C26 F19 -49.2(6) 4_565 . . . ?
C27 C25 C26 F19 161.4(5) . . . . ?
C28 C25 C26 F19 -142.9(6) 4_565 . . . ?
C28 C25 C26 F19 -78.7(6) . . . . ?
C26 C25 C26 F19 146.5(4) 4_565 . . . ?
C27 C25 C28 F27 129.0(7) 4_565 . . . ?
C27 C25 C28 F27 -77.1(7) . . . . ?
C28 C25 C28 F27 -65.2(6) 4_565 . . . ?
C26 C25 C28 F27 163.2(6) . . . . ?
C26 C25 C28 F27 -149.1(6) 4_565 . . . ?
C27 C25 C28 F26 -111.3(7) 4_565 . . . ?
C27 C25 C28 F26 42.6(8) . . . . ?
C28 C25 C28 F26 54.5(7) 4_565 . . . ?
C26 C25 C28 F26 -77.1(7) . . . . ?
C26 C25 C28 F26 -29.4(9) 4_565 . . . ?
C27 C25 C28 F25 9.1(7) 4_565 . . . ?
C27 C25 C28 F25 163.0(7) . . . . ?
C28 C25 C28 F25 174.9(6) 4_565 . . . ?
C26 C25 C28 F25 43.3(8) . . . . ?
C26 C25 C28 F25 91.0(8) 4_565 . . . ?
O1 Al1 O1 C17A 162.1(13) 4_565 . . . ?
O3 Al1 O1 C17A 42.7(14) . . . . ?
O2 Al1 O1 C17A -75.3(14) . . . . ?
Al1 O1 C17A C20A -52.4(18) . . . . ?
Al1 O1 C17A C18A -175.0(8) . . . . ?
Al1 O1 C17A C19A 69.8(17) . . . . ?
O1 C17A C18A F2A -166.6(10) . . . . ?
C20A C17A C18A F2A 70.7(14) . . . . ?
C19A C17A C18A F2A -50.0(15) . . . . ?
O1 C17A C18A F3A 74.1(12) . . . . ?
C20A C17A C18A F3A -48.6(14) . . . . ?
C19A C17A C18A F3A -169.3(10) . . . . ?
O1 C17A C18A F1A -43.0(13) . . . . ?
C20A C17A C18A F1A -165.8(10) . . . . ?
C19A C17A C18A F1A 73.6(14) . . . . ?
O1 C17A C19A F6A -48.5(13) . . . . ?
C20A C17A C19A F6A 74.3(16) . . . . ?
C18A C17A C19A F6A -164.7(11) . . . . ?
O1 C17A C19A F5A -168.0(9) . . . . ?
C20A C17A C19A F5A -45.3(16) . . . . ?
C18A C17A C19A F5A 75.7(13) . . . . ?
O1 C17A C19A F4A 74.9(12) . . . . ?
C20A C17A C19A F4A -162.4(11) . . . . ?
C18A C17A C19A F4A -41.3(14) . . . . ?
O1 C17A C20A F9A 75.7(12) . . . . ?
C18A C17A C20A F9A -163.6(9) . . . . ?
C19A C17A C20A F9A -45.3(16) . . . . ?
O1 C17A C20A F8A -162.8(10) . . . . ?
C18A C17A C20A F8A -42.0(14) . . . . ?
C19A C17A C20A F8A 76.2(16) . . . . ?
O1 C17A C20A F7A -43.6(14) . . . . ?
C18A C17A C20A F7A 77.1(14) . . . . ?
C19A C17A C20A F7A -164.6(11) . . . . ?
O1A Al1 O1A C17 48.4(16) 4_565 . . . ?
Al1 O1A C17 C20 52.2(19) . . . . ?
Al1 O1A C17 C18 -69.1(19) . . . . ?
Al1 O1A C17 C19 165.7(8) . . . . ?
F8 C20 C17 O1A -41.7(13) . . . . ?
F7 C20 C17 O1A -159.4(9) . . . . ?
F9 C20 C17 O1A 76.8(13) . . . . ?
F8 C20 C17 C18 83.6(15) . . . . ?
F7 C20 C17 C18 -34.2(17) . . . . ?
F9 C20 C17 C18 -157.9(11) . . . . ?
F8 C20 C17 C19 -157.1(11) . . . . ?
F7 C20 C17 C19 85.1(13) . . . . ?
F9 C20 C17 C19 -38.7(16) . . . . ?
O1A C17 C18 F1 -37.7(15) . . . . ?
C20 C17 C18 F1 -159.6(13) . . . . ?
C19 C17 C18 F1 85.5(16) . . . . ?
O1A C17 C18 F2 -156.3(11) . . . . ?
C20 C17 C18 F2 81.8(15) . . . . ?
C19 C17 C18 F2 -33.1(17) . . . . ?
O1A C17 C18 F3 80.2(12) . . . . ?
C20 C17 C18 F3 -41.7(15) . . . . ?
C19 C17 C18 F3 -156.6(11) . . . . ?
O1A C17 C19 F6 -36.8(15) . . . . ?
C20 C17 C19 F6 79.4(15) . . . . ?
C18 C17 C19 F6 -163.7(11) . . . . ?
O1A C17 C19 F5 -161.9(10) . . . . ?
C20 C17 C19 F5 -45.7(15) . . . . ?
C18 C17 C19 F5 71.2(15) . . . . ?
O1A C17 C19 F4 79.0(12) . . . . ?
C20 C17 C19 F4 -164.8(11) . . . . ?
C18 C17 C19 F4 -47.9(15) . . . . ?
O1 Al1 O2 C21 -91.5(17) . . . . ?
O1 Al1 O2 C21 7.8(18) 4_565 . . . ?
O3 Al1 O2 C21 150.0(15) . . . . ?
O1 Al1 O3 C25 -161.1(11) . . . . ?
O1 Al1 O3 C25 103.2(11) 4_565 . . . ?
O2 Al1 O3 C25 -40.1(13) . . . . ?
Al1 O2 C21 C22 176.6(12) . . . . ?
Al1 O2 C21 C23 -63.4(15) . . . . ?
Al1 O2 C21 C24 58(2) . . . . ?
O2 C21 C22 F10 -41.0(9) . . . . ?
C23 C21 C22 F10 -163.6(5) . . . . ?
C24 C21 C22 F10 78.6(8) . . . . ?
O2 C21 C22 F12 -161.8(7) . . . . ?
C23 C21 C22 F12 75.6(6) . . . . ?
C24 C21 C22 F12 -42.2(9) . . . . ?
O2 C21 C22 F11 80.8(9) . . . . ?
C23 C21 C22 F11 -41.8(6) . . . . ?
C24 C21 C22 F11 -159.6(6) . . . . ?
O2 C21 C23 F13 -38.2(7) . . . . ?
C22 C21 C23 F13 81.0(6) . . . . ?
C24 C21 C23 F13 -161.3(5) . . . . ?
O2 C21 C23 F14 -158.9(5) . . . . ?
C22 C21 C23 F14 -39.7(6) . . . . ?
C24 C21 C23 F14 78.1(6) . . . . ?
O2 C21 C23 F15 81.2(6) . . . . ?
C22 C21 C23 F15 -159.6(5) . . . . ?
C24 C21 C23 F15 -41.8(6) . . . . ?
C27 C25 C27 F22 -148.8(11) 4_565 . . . ?
C28 C25 C27 F22 152.3(8) 4_565 . . . ?
C28 C25 C27 F22 165.5(6) . . . . ?
C26 C25 C27 F22 -77.8(7) . . . . ?
C26 C25 C27 F22 -65.2(6) 4_565 . . . ?
C27 C25 C27 F23 -29.3(18) 4_565 . . . ?
C28 C25 C27 F23 -88.2(7) 4_565 . . . ?
C28 C25 C27 F23 -75.0(7) . . . . ?
C26 C25 C27 F23 41.8(7) . . . . ?
C26 C25 C27 F23 54.4(6) 4_565 . . . ?
C27 C25 C27 F24 91.4(15) 4_565 . . . ?
C28 C25 C27 F24 32.5(6) 4_565 . . . ?
C28 C25 C27 F24 45.8(7) . . . . ?
C26 C25 C27 F24 162.5(6) . . . . ?
C26 C25 C27 F24 175.1(7) 4_565 . . . ?
N2 C1 N1 C5 21.8(3) . . . . ?
C2 C1 N1 C5 -159.6(2) . . . . ?
N2 C1 N1 Si1 -170.88(18) . . . . ?
C2 C1 N1 Si1 7.8(3) . . . . ?
N3 Si1 N1 C1 -133.9(2) . . . . ?
N1 Si1 N1 C1 -13.8(2) 4_565 . . . ?
N3 Si1 N1 C5 34.2(2) . . . . ?
N1 Si1 N1 C5 154.23(13) 4_565 . . . ?
N1 C1 N2 C3 -164.6(2) . . . . ?
C2 C1 N2 C3 16.7(4) . . . . ?
N1 C1 N2 C4 40.0(3) . . . . ?
C2 C1 N2 C4 -138.7(3) . . . . ?
N2 C1 C2 C1 -179.8(2) . . . 4_565 ?
N1 C1 C2 C1 1.5(5) . . . 4_565 ?
C1 N1 C5 C6 66.0(3) . . . . ?
Si1 N1 C5 C6 -102.1(2) . . . . ?
C1 N1 C5 C10 -116.9(3) . . . . ?
Si1 N1 C5 C10 75.0(3) . . . . ?
C10 C5 C6 C7 1.7(4) . . . . ?
N1 C5 C6 C7 178.7(2) . . . . ?
C10 C5 C6 C14 -176.6(3) . . . . ?
N1 C5 C6 C14 0.4(4) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C14 C6 C7 C8 176.9(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C5 -0.5(4) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C6 C5 C10 C9 -0.7(4) . . . . ?
N1 C5 C10 C9 -177.7(2) . . . . ?
C6 C5 C10 C11 178.9(2) . . . . ?
N1 C5 C10 C11 1.9(4) . . . . ?
C9 C10 C11 C13 69.4(3) . . . . ?
C5 C10 C11 C13 -110.2(3) . . . . ?
C9 C10 C11 C12 -53.5(4) . . . . ?
C5 C10 C11 C12 126.9(3) . . . . ?
C7 C6 C14 C15 68.6(3) . . . . ?
C5 C6 C14 C15 -113.1(3) . . . . ?
C7 C6 C14 C16 -54.4(3) . . . . ?
C5 C6 C14 C16 123.9(3) . . . . ?
C24 F18 C24 F16 101.5(10) 4_565 . . 4_565 ?
C24 F18 C24 F17 169.5(3) 4_565 . . . ?
C24 F18 C24 F16 55.7(7) 4_565 . . . ?
C24 F18 C24 C21 -72.4(8) 4_565 . . . ?
C24 F18 C24 F17 8.3(3) 4_565 . . 4_565 ?
F16 F17 C24 C24 -16.6(17) 4_565 . . 4_565 ?
C24 F17 C24 F16 16.6(17) 4_565 . . 4_565 ?
F16 F17 C24 F18 -119.9(5) 4_565 . . . ?
C24 F17 C24 F18 -103.3(18) 4_565 . . . ?
F16 F17 C24 F16 -2.2(2) 4_565 . . . ?
C24 F17 C24 F16 14.5(15) 4_565 . . . ?
F16 F17 C24 C21 120.4(5) 4_565 . . . ?
C24 F17 C24 C21 137(2) 4_565 . . . ?
F16 F17 C24 F17 -16.6(16) 4_565 . . 4_565 ?
C24 F17 C24 F17 0.02(9) 4_565 . . 4_565 ?
F16 F16 C24 C24 179.995(4) 4_565 . . 4_565 ?
F17 F16 C24 C24 2.8(3) 4_565 . . 4_565 ?
C24 F16 C24 F16 180.005(3) 4_565 . . 4_565 ?
F17 F16 C24 F16 -177.2(3) 4_565 . . 4_565 ?
F16 F16 C24 F18 112.2(7) 4_565 . . . ?
C24 F16 C24 F18 -67.8(7) 4_565 . . . ?
F17 F16 C24 F18 -65.0(7) 4_565 . . . ?
F16 F16 C24 F17 3.0(3) 4_565 . . . ?
C24 F16 C24 F17 -177.0(3) 4_565 . . . ?
F17 F16 C24 F17 -174.2(6) 4_565 . . . ?
F16 F16 C24 C21 -119.1(7) 4_565 . . . ?
C24 F16 C24 C21 61.0(7) 4_565 . . . ?
F17 F16 C24 C21 63.8(7) 4_565 . . . ?
F16 F16 C24 F17 177.2(3) 4_565 . . 4_565 ?
C24 F16 C24 F17 -2.8(3) 4_565 . . 4_565 ?
O2 C21 C24 C24 -113.3(9) . . . 4_565 ?
C22 C21 C24 C24 129.2(6) . . . 4_565 ?
C23 C21 C24 C24 11.1(3) . . . 4_565 ?
O2 C21 C24 F16 149.1(11) . . . 4_565 ?
C22 C21 C24 F16 31.5(14) . . . 4_565 ?
C23 C21 C24 F16 -86.6(11) . . . 4_565 ?
O2 C21 C24 F18 -37.3(13) . . . . ?
C22 C21 C24 F18 -154.8(7) . . . . ?
C23 C21 C24 F18 87.1(8) . . . . ?
O2 C21 C24 F17 74.2(10) . . . . ?
C22 C21 C24 F17 -43.3(8) . . . . ?
C23 C21 C24 F17 -161.4(5) . . . . ?
O2 C21 C24 F16 -165.8(10) . . . . ?
C22 C21 C24 F16 76.7(10) . . . . ?
C23 C21 C24 F16 -41.4(8) . . . . ?
O2 C21 C24 F17 -118.9(10) . . . 4_565 ?
C22 C21 C24 F17 123.6(6) . . . 4_565 ?
C23 C21 C24 F17 5.5(5) . . . 4_565 ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_313hdjh19_a
_database_code_depnum_ccdc_archive 'CCDC 1981263'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_313hdjh19_a         
;
PROBLEM: High wR2 Value (i.e. > 0.25)             0.40 Report 
RESPONSE: The alert is due to having two large disordered anions in 
the ASU. A large number of restraints have been used to best model 
this disorder but this has led to an increase the R1 and wR2 values.
;
_vrf_PLAT340_313hdjh19_a         
;
PROBLEM: Low Bond Precision on C-C Bonds             0.023 Ang. 
RESPONSE: The alert is also due to having two large disordered anions in 
the ASU. A large number of restraints have been used to best model 
this disorder but this has led to a lower than usual bond precision.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C32 H49 Cl2 N4 Si'
_chemical_formula_sum            'C48 H49 Al Cl2 F36 N4 O4 Si'
_chemical_formula_weight         1555.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.8096(2)
_cell_length_b                   36.2399(5)
_cell_length_c                   15.9889(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.324(2)
_cell_angle_gamma                90
_cell_volume                     6258.32(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11731
_cell_measurement_theta_min      3.6320
_cell_measurement_theta_max      75.6380

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.675
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            37746
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.689
_diffrn_reflns_theta_max         76.402
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_point_group_measured_fraction_full 0.844
_reflns_number_total             21239
_reflns_number_gt                18413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_max     0.628
_reflns_Friedel_fraction_full    0.684

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         21239
_refine_ls_number_parameters     1854
_refine_ls_number_restraints     763
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1471
_refine_ls_wR_factor_ref         0.4004
_refine_ls_wR_factor_gt          0.3855
_refine_ls_goodness_of_fit_ref   1.723
_refine_ls_restrained_S_all      1.797
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.0246(3) 0.78171(10) 0.0647(2) 0.0589(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3622(4) 0.80200(10) 0.2590(2) 0.0638(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4275(3) 0.42003(9) 0.5346(2) 0.0541(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7619(3) 0.39850(10) 0.7334(2) 0.0575(7) Uani 1 1 d . . . . .
Si1 Si 0.2014(3) 0.78073(9) 0.11198(18) 0.0404(6) Uani 1 1 d . . . . .
Si2 Si 0.6056(3) 0.42062(8) 0.58530(17) 0.0371(6) Uani 1 1 d . . . . .
Al1 Al 0.3314(3) 0.50501(9) 0.18117(18) 0.0356(6) Uani 1 1 d . . . . .
Al2 Al 0.0836(3) 0.19148(8) 0.29337(17) 0.0323(6) Uani 1 1 d . . . . .
F1 F 0.3808(13) 0.3609(3) 0.1970(9) 0.090(3) Uani 1 1 d . U . . .
F2 F 0.4016(14) 0.3971(3) 0.0973(7) 0.089(3) Uani 1 1 d . U . . .
F3 F 0.2222(14) 0.3855(4) 0.1373(11) 0.104(4) Uani 1 1 d . U . . .
F4 F 0.1421(14) 0.4318(5) 0.2583(12) 0.114(4) Uani 1 1 d . U . . .
F5 F 0.2455(15) 0.3874(3) 0.3228(11) 0.102(4) Uani 1 1 d . U . . .
F6 F 0.2700(15) 0.4423(3) 0.3559(8) 0.095(3) Uani 1 1 d . U . . .
F7 F 0.5639(11) 0.4136(4) 0.2149(9) 0.092(3) Uani 1 1 d . U . . .
F8 F 0.4820(15) 0.3985(4) 0.3307(9) 0.104(4) Uani 1 1 d . U . . .
F9 F 0.5029(15) 0.4553(4) 0.3040(9) 0.100(3) Uani 1 1 d . U . . .
F10 F 0.5455(14) 0.4821(4) 0.0514(9) 0.103(4) Uani 1 1 d . U . . .
F11 F 0.6815(17) 0.4725(5) 0.1466(10) 0.116(4) Uani 1 1 d . U . . .
F12 F 0.7186(13) 0.5051(5) 0.0445(9) 0.107(4) Uani 1 1 d . U . . .
F13 F 0.6828(16) 0.5192(6) 0.2667(9) 0.115(4) Uani 1 1 d . U . . .
F14 F 0.7887(14) 0.5477(6) 0.1732(11) 0.116(4) Uani 1 1 d . U . . .
F15 F 0.6467(15) 0.5769(5) 0.2383(11) 0.115(4) Uani 1 1 d . U . . .
F16 F 0.4976(14) 0.5477(5) 0.0053(8) 0.103(4) Uani 1 1 d . U . . .
F17 F 0.6525(19) 0.5790(5) 0.0572(12) 0.127(5) Uani 1 1 d . U . . .
F18 F 0.4649(18) 0.5846(4) 0.1053(10) 0.110(4) Uani 1 1 d . U . . .
F19 F 0.2825(15) 0.5330(4) -0.0893(8) 0.100(4) Uani 1 1 d . . . . .
F20 F 0.1968(17) 0.5723(3) -0.0120(9) 0.102(4) Uani 1 1 d . . . . .
F21 F 0.0832(19) 0.5417(5) -0.0962(9) 0.128(7) Uani 1 1 d . . . . .
F22 F -0.0391(10) 0.4927(7) 0.0016(12) 0.138(6) Uani 1 1 d . U . . .
F23 F 0.0373(11) 0.4938(7) 0.1310(9) 0.126(5) Uani 1 1 d . U . . .
F24 F 0.0056(15) 0.5462(8) 0.0670(12) 0.137(5) Uani 1 1 d . U . . .
F25 F 0.1443(17) 0.4681(4) -0.0886(8) 0.109(5) Uani 1 1 d . . . . .
F26 F 0.1578(19) 0.4432(4) 0.0345(10) 0.118(6) Uani 1 1 d . . . . .
F27 F 0.3151(14) 0.4661(4) -0.0233(9) 0.098(4) Uani 1 1 d . . . . .
F28 F 0.0846(17) 0.5031(5) 0.3721(13) 0.098(5) Uani 0.584(13) 1 d D U P A 1
F28A F 0.325(3) 0.5624(8) 0.460(2) 0.110(7) Uani 0.416(13) 1 d D U P A 2
F29 F 0.251(2) 0.5079(7) 0.4467(17) 0.115(6) Uani 0.584(13) 1 d D U P A 1
F29A F 0.400(2) 0.5140(9) 0.406(2) 0.114(7) Uani 0.416(13) 1 d D U P A 2
F30 F 0.116(2) 0.5510(5) 0.4472(15) 0.102(6) Uani 0.584(13) 1 d D U P A 1
F30A F 0.212(3) 0.5147(9) 0.441(3) 0.118(7) Uani 0.416(13) 1 d D U P A 2
F31 F 0.379(3) 0.5875(7) 0.2888(12) 0.115(6) Uani 0.584(13) 1 d D U P A 1
F31A F 0.029(3) 0.5206(7) 0.319(2) 0.102(6) Uani 0.416(13) 1 d D U P A 2
F32 F 0.4416(19) 0.5440(6) 0.3702(13) 0.105(5) Uani 0.584(13) 1 d D U P A 1
F32A F 0.060(4) 0.5771(8) 0.2868(18) 0.120(7) Uani 0.416(13) 1 d D U P A 2
F33 F 0.335(2) 0.5887(6) 0.4179(12) 0.113(6) Uani 0.584(13) 1 d D U P A 1
F33A F 0.070(3) 0.5604(8) 0.4150(14) 0.092(6) Uani 0.416(13) 1 d D U P A 2
F34 F 0.175(2) 0.5815(6) 0.2062(12) 0.110(6) Uani 0.584(13) 1 d D U P A 1
F34A F 0.266(3) 0.5850(8) 0.2139(13) 0.096(6) Uani 0.416(13) 1 d D U P A 2
F35 F 0.0285(16) 0.5575(6) 0.2741(16) 0.104(5) Uani 0.584(13) 1 d D U P A 1
F35A F 0.4002(19) 0.5894(9) 0.316(2) 0.110(7) Uani 0.416(13) 1 d D U P A 2
F36 F 0.125(3) 0.6051(5) 0.3220(15) 0.115(6) Uani 0.584(13) 1 d D U P A 1
F36A F 0.216(3) 0.6100(8) 0.3286(18) 0.104(6) Uani 0.416(13) 1 d D U P A 2
F37 F -0.0844(16) 0.2951(4) 0.1398(9) 0.119(4) Uani 1 1 d D U . . .
F38 F -0.1594(13) 0.2806(5) 0.2567(8) 0.119(4) Uani 1 1 d D U . . .
F39 F -0.1076(15) 0.2386(3) 0.1715(10) 0.117(4) Uani 1 1 d D U . . .
F40 F 0.1308(14) 0.2545(3) 0.1170(7) 0.108(4) Uani 1 1 d D U . . .
F41 F 0.2623(10) 0.2621(4) 0.2178(9) 0.113(4) Uani 1 1 d D U . . .
F42 F 0.1758(14) 0.3089(3) 0.1587(10) 0.119(4) Uani 1 1 d D U . . .
F43 F 0.1780(9) 0.3103(4) 0.3360(11) 0.118(4) Uani 1 1 d D U . . .
F44 F 0.0201(12) 0.3352(3) 0.2754(8) 0.103(4) Uani 1 1 d D U . . .
F45 F -0.0031(12) 0.2970(3) 0.3756(7) 0.098(3) Uani 1 1 d D U . . .
F46 F 0.0895(9) 0.2281(4) 0.4970(9) 0.102(3) Uani 1 1 d D U . . .
F47 F 0.2601(13) 0.2301(5) 0.5680(7) 0.115(4) Uani 1 1 d D U . . .
F48 F 0.2437(14) 0.2559(3) 0.4473(8) 0.107(4) Uani 1 1 d D U . . .
F49 F 0.4555(15) 0.2103(5) 0.4761(10) 0.132(5) Uani 1 1 d D U . . .
F50 F 0.4239(18) 0.1605(4) 0.4067(12) 0.141(5) Uani 1 1 d D U . . .
F51 F 0.3854(16) 0.2127(5) 0.3500(9) 0.133(5) Uani 1 1 d D U . . .
F52 F 0.3350(14) 0.1611(5) 0.5741(11) 0.134(5) Uani 1 1 d D U . . .
F53 F 0.1372(13) 0.1604(5) 0.5590(12) 0.136(5) Uani 1 1 d D U . . .
F54 F 0.2460(15) 0.1265(4) 0.4821(10) 0.122(4) Uani 1 1 d D U . . .
F55 F 0.1560(17) 0.0930(4) 0.1017(11) 0.140(6) Uani 1 1 d D U . . .
F56 F -0.0059(16) 0.1262(6) 0.1137(13) 0.161(7) Uani 1 1 d D U . . .
F57 F 0.0931(18) 0.1062(4) 0.2224(9) 0.147(6) Uani 1 1 d D U . . .
F58 F 0.324(2) 0.1242(5) 0.2271(11) 0.158(7) Uani 1 1 d D U . . .
F59 F 0.3851(17) 0.1763(4) 0.1802(13) 0.153(7) Uani 1 1 d D U . . .
F60 F 0.376(2) 0.1298(5) 0.0991(12) 0.163(7) Uani 1 1 d D U . . .
F61 F 0.2621(16) 0.1962(4) 0.0507(11) 0.137(6) Uani 1 1 d D U . . .
F62 F 0.190(2) 0.1468(5) -0.0047(15) 0.174(8) Uani 1 1 d D U . . .
F63 F 0.0663(16) 0.1880(7) 0.0388(17) 0.185(8) Uani 1 1 d D U . . .
F64 F -0.1401(12) 0.2133(5) 0.4202(11) 0.129(5) Uani 1 1 d D U . . .
F65 F -0.3108(12) 0.1838(5) 0.4241(11) 0.132(5) Uani 1 1 d D U . . .
F66 F -0.2728(18) 0.2166(6) 0.3179(11) 0.165(6) Uani 1 1 d D U . . .
F67 F -0.0247(15) 0.1106(5) 0.3895(12) 0.143(5) Uani 1 1 d D U . . .
F68 F -0.2130(15) 0.1103(5) 0.4251(12) 0.157(6) Uani 1 1 d D U . . .
F69 F -0.089(2) 0.1512(6) 0.4731(10) 0.151(6) Uani 1 1 d D U . . .
F70 F -0.3568(15) 0.1325(6) 0.3027(12) 0.149(6) Uani 1 1 d D U . . .
F71 F -0.278(2) 0.1688(6) 0.2151(15) 0.177(7) Uani 1 1 d D U . . .
F72 F -0.2074(19) 0.1142(6) 0.2309(15) 0.167(6) Uani 1 1 d D U . . .
O1 O 0.3340(11) 0.4564(3) 0.1809(7) 0.060(2) Uani 1 1 d . . . . .
O2 O 0.4772(7) 0.5229(3) 0.1814(6) 0.052(2) Uani 1 1 d . . . . .
O3 O 0.2565(9) 0.5164(3) 0.0893(6) 0.056(2) Uani 1 1 d . . . . .
O4 O 0.2606(9) 0.5185(3) 0.2696(6) 0.053(2) Uani 1 1 d . . . . .
O5 O 0.0624(10) 0.2386(2) 0.2898(7) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.1685(12) 0.1822(3) 0.3814(9) 0.079(4) Uani 1 1 d . . . . .
O7 O 0.1526(12) 0.1776(3) 0.2045(7) 0.069(3) Uani 1 1 d . . . . .
O8 O -0.0523(10) 0.1694(3) 0.3022(8) 0.066(3) Uani 1 1 d . . . . .
N1 N 0.2441(8) 0.7346(3) 0.1226(5) 0.0383(17) Uani 1 1 d . . . . .
N2 N 0.2992(8) 0.8014(2) 0.0408(5) 0.0360(16) Uani 1 1 d . . . . .
N3 N 0.2888(12) 0.6810(3) 0.0464(6) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.3890(11) 0.7916(3) -0.0897(6) 0.049(2) Uani 1 1 d . . . . .
N5 N 0.7052(8) 0.3995(2) 0.5157(5) 0.0342(15) Uani 1 1 d . . . . .
N6 N 0.6515(8) 0.4658(2) 0.5975(5) 0.0328(15) Uani 1 1 d . . . . .
N7 N 0.7958(9) 0.4088(3) 0.3844(5) 0.0421(19) Uani 1 1 d . . . . .
N8 N 0.7006(15) 0.5202(3) 0.5218(7) 0.059(3) Uani 1 1 d . . . . .
C1 C 0.2512(13) 0.7175(3) 0.2061(7) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.1501(16) 0.7096(4) 0.2516(11) 0.062(3) Uani 1 1 d . . . . .
C3 C 0.171(2) 0.6945(5) 0.3383(10) 0.076(5) Uani 1 1 d . . . . .
H3 H 0.102160 0.689650 0.371579 0.091 Uiso 1 1 calc R U . . .
C4 C 0.284(3) 0.6878(5) 0.3689(10) 0.083(6) Uani 1 1 d . . . . .
H4 H 0.295945 0.678969 0.424650 0.100 Uiso 1 1 calc R U . . .
C5 C 0.384(2) 0.6935(4) 0.3200(9) 0.069(4) Uani 1 1 d . . . . .
H5 H 0.463898 0.687245 0.342577 0.083 Uiso 1 1 calc R U . . .
C6 C 0.375(2) 0.7083(4) 0.2374(8) 0.069(5) Uani 1 1 d . . . . .
C7 C 0.4895(15) 0.7113(4) 0.1924(12) 0.066(4) Uani 1 1 d . . . . .
H7 H 0.469144 0.726012 0.140669 0.079 Uiso 1 1 calc R U . . .
C8 C 0.544(2) 0.6733(7) 0.1622(13) 0.090(6) Uani 1 1 d . . . . .
H8A H 0.611941 0.665599 0.201052 0.136 Uiso 1 1 calc R U . . .
H8B H 0.575821 0.676196 0.106009 0.136 Uiso 1 1 calc R U . . .
H8C H 0.479052 0.654485 0.161005 0.136 Uiso 1 1 calc R U . . .
C9 C 0.6005(17) 0.7310(5) 0.2381(14) 0.077(5) Uani 1 1 d . . . . .
H9A H 0.569640 0.750321 0.274691 0.116 Uiso 1 1 calc R U . . .
H9B H 0.653629 0.742111 0.196664 0.116 Uiso 1 1 calc R U . . .
H9C H 0.648437 0.712993 0.271688 0.116 Uiso 1 1 calc R U . . .
C10 C 0.0165(16) 0.7150(5) 0.2206(18) 0.086(6) Uani 1 1 d . . . . .
H10 H 0.017006 0.723145 0.160837 0.104 Uiso 1 1 calc R U . . .
C11 C -0.046(2) 0.6774(7) 0.2231(16) 0.089(5) Uani 1 1 d . U . . .
H11A H -0.074916 0.672886 0.279467 0.134 Uiso 1 1 calc R U . . .
H11B H 0.013567 0.658240 0.208794 0.134 Uiso 1 1 calc R U . . .
H11C H -0.116481 0.676921 0.182693 0.134 Uiso 1 1 calc R U . . .
C12 C -0.048(3) 0.7432(6) 0.2678(18) 0.099(7) Uani 1 1 d . . . . .
H12A H 0.001906 0.749689 0.318251 0.148 Uiso 1 1 calc R U . . .
H12B H -0.128369 0.733604 0.283949 0.148 Uiso 1 1 calc R U . . .
H12C H -0.060756 0.765232 0.232955 0.148 Uiso 1 1 calc R U . . .
C13 C 0.2829(12) 0.7183(3) 0.0508(7) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3164(11) 0.7395(3) -0.0168(6) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.326799 0.726191 -0.067263 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3374(10) 0.7776(3) -0.0220(6) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.2018(19) 0.6568(4) 0.0871(11) 0.068(4) Uani 1 1 d . . . . .
H16A H 0.241289 0.646583 0.138340 0.102 Uiso 1 1 calc R U . . .
H16B H 0.177602 0.636595 0.049102 0.102 Uiso 1 1 calc R U . . .
H16C H 0.128185 0.670868 0.101314 0.102 Uiso 1 1 calc R U . . .
C17 C 0.359(2) 0.6639(4) -0.0184(9) 0.071(5) Uani 1 1 d . . . . .
H17A H 0.319131 0.669418 -0.073271 0.107 Uiso 1 1 calc R U . . .
H17B H 0.360627 0.637145 -0.009832 0.107 Uiso 1 1 calc R U . . .
H17C H 0.443317 0.673594 -0.016099 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4574(18) 0.7675(5) -0.1452(9) 0.070(5) Uani 1 1 d . . . . .
H18A H 0.484679 0.745327 -0.114422 0.105 Uiso 1 1 calc R U . . .
H18B H 0.529765 0.780634 -0.165018 0.105 Uiso 1 1 calc R U . . .
H18C H 0.403461 0.760282 -0.193193 0.105 Uiso 1 1 calc R U . . .
C19 C 0.3628(12) 0.8276(4) -0.1256(8) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.273513 0.830105 -0.137132 0.075 Uiso 1 1 calc R U . . .
H19B H 0.406319 0.830234 -0.177872 0.075 Uiso 1 1 calc R U . . .
H19C H 0.391013 0.846791 -0.086080 0.075 Uiso 1 1 calc R U . . .
C20 C 0.3435(12) 0.8390(3) 0.0519(6) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.4717(12) 0.8438(3) 0.0788(8) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.5087(14) 0.8811(4) 0.0895(8) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.593136 0.885854 0.104384 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4297(17) 0.9109(4) 0.0798(10) 0.063(4) Uani 1 1 d . . . . .
H23 H 0.458530 0.935349 0.089756 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3100(15) 0.9043(3) 0.0556(8) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.254049 0.924460 0.049696 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2677(13) 0.8691(4) 0.0395(7) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.1337(12) 0.8655(3) 0.0019(7) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.117344 0.839244 -0.014315 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1137(17) 0.8908(4) -0.0764(10) 0.064(4) Uani 1 1 d . . . . .
H27A H 0.027070 0.889270 -0.096735 0.096 Uiso 1 1 calc R U . . .
H27B H 0.167670 0.882572 -0.120572 0.096 Uiso 1 1 calc R U . . .
H27C H 0.133740 0.916326 -0.061174 0.096 Uiso 1 1 calc R U . . .
C28 C 0.0404(18) 0.8777(4) 0.0671(10) 0.064(4) Uani 1 1 d . . . . .
H28A H 0.078181 0.896746 0.103421 0.097 Uiso 1 1 calc R U . . .
H28B H 0.017811 0.856420 0.101133 0.097 Uiso 1 1 calc R U . . .
H28C H -0.034027 0.887678 0.038294 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5666(13) 0.8143(5) 0.0925(9) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.522266 0.790252 0.097262 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6512(18) 0.8194(6) 0.1727(12) 0.087(7) Uani 1 1 d . . . . .
H30A H 0.722395 0.834817 0.159644 0.131 Uiso 1 1 calc R U . . .
H30B H 0.680258 0.795259 0.192677 0.131 Uiso 1 1 calc R U . . .
H30C H 0.604130 0.831419 0.216204 0.131 Uiso 1 1 calc R U . . .
C31 C 0.6530(14) 0.8114(8) 0.0210(13) 0.085(6) Uani 1 1 d . . . . .
H31A H 0.605105 0.806068 -0.030938 0.128 Uiso 1 1 calc R U . . .
H31B H 0.712589 0.791447 0.032407 0.128 Uiso 1 1 calc R U . . .
H31C H 0.697576 0.834742 0.015099 0.128 Uiso 1 1 calc R U . . .
C32 C 0.2106(12) 0.8048(3) 0.2149(7) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.186900 0.830989 0.207313 0.055 Uiso 1 1 calc R U . . .
H32B H 0.152098 0.793259 0.253173 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7511(12) 0.3614(3) 0.5286(7) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.6674(10) 0.3317(3) 0.5126(6) 0.0374(19) Uani 1 1 d . . . . .
C35 C 0.7139(16) 0.2953(3) 0.5283(9) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.660197 0.274615 0.522308 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8366(18) 0.2902(4) 0.5522(9) 0.066(4) Uani 1 1 d . . . . .
H36 H 0.866715 0.265830 0.561284 0.080 Uiso 1 1 calc R U . . .
C37 C 0.9167(15) 0.3194(4) 0.5634(10) 0.059(3) Uani 1 1 d . . . . .
H37 H 1.001475 0.314995 0.577912 0.071 Uiso 1 1 calc R U . . .
C38 C 0.8733(11) 0.3557(3) 0.5533(7) 0.041(2) Uani 1 1 d . . . . .
C39 C 0.9701(12) 0.3859(4) 0.5707(9) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.925521 0.409773 0.578434 0.062 Uiso 1 1 calc R U . . .
C40 C 1.0484(15) 0.3788(6) 0.6466(12) 0.071(4) Uani 1 1 d . . . . .
H40A H 0.995728 0.373938 0.693820 0.107 Uiso 1 1 calc R U . . .
H40B H 1.100225 0.400497 0.659114 0.107 Uiso 1 1 calc R U . . .
H40C H 1.101360 0.357395 0.637383 0.107 Uiso 1 1 calc R U . . .
C41 C 1.0535(15) 0.3899(7) 0.4925(14) 0.081(5) Uani 1 1 d . . . . .
H41A H 1.091634 0.414448 0.492804 0.122 Uiso 1 1 calc R U . . .
H41B H 1.002328 0.386736 0.441025 0.122 Uiso 1 1 calc R U . . .
H41C H 1.118468 0.371025 0.495149 0.122 Uiso 1 1 calc R U . . .
C42 C 0.5376(13) 0.3336(3) 0.4810(8) 0.048(3) Uani 1 1 d . . . . .
H42 H 0.521709 0.359816 0.464427 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4425(12) 0.3237(4) 0.5422(10) 0.054(3) Uani 1 1 d . . . . .
H43A H 0.452379 0.297808 0.558511 0.081 Uiso 1 1 calc R U . . .
H43B H 0.359679 0.327538 0.516524 0.081 Uiso 1 1 calc R U . . .
H43C H 0.453115 0.339435 0.591936 0.081 Uiso 1 1 calc R U . . .
C44 C 0.5146(18) 0.3105(4) 0.4026(9) 0.064(4) Uani 1 1 d . . . . .
H44A H 0.586751 0.311987 0.367618 0.096 Uiso 1 1 calc R U . . .
H44B H 0.441396 0.319862 0.371271 0.096 Uiso 1 1 calc R U . . .
H44C H 0.500741 0.284747 0.418461 0.096 Uiso 1 1 calc R U . . .
C45 C 0.7448(10) 0.4227(3) 0.4539(6) 0.0354(18) Uani 1 1 d . . . . .
C46 C 0.7272(13) 0.4617(3) 0.4569(7) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.739231 0.475081 0.406709 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6939(11) 0.4822(3) 0.5267(6) 0.041(2) Uani 1 1 d . . . . .
C48 C 0.7698(14) 0.3719(3) 0.3510(7) 0.050(3) Uani 1 1 d . . . . .
H48A H 0.823131 0.353845 0.380666 0.075 Uiso 1 1 calc R U . . .
H48B H 0.786219 0.371360 0.291221 0.075 Uiso 1 1 calc R U . . .
H48C H 0.682845 0.365661 0.358921 0.075 Uiso 1 1 calc R U . . .
C49 C 0.8610(14) 0.4326(5) 0.3283(9) 0.062(3) Uani 1 1 d . . . . .
H49A H 0.891283 0.417927 0.281860 0.093 Uiso 1 1 calc R U . . .
H49B H 0.804549 0.451740 0.306163 0.093 Uiso 1 1 calc R U . . .
H49C H 0.931159 0.444208 0.358745 0.093 Uiso 1 1 calc R U . . .
C50 C 0.782(2) 0.5369(5) 0.4626(13) 0.081(5) Uani 1 1 d . U . . .
H50A H 0.860354 0.523404 0.462981 0.121 Uiso 1 1 calc R U . . .
H50B H 0.797594 0.562684 0.478418 0.121 Uiso 1 1 calc R U . . .
H50C H 0.742447 0.536037 0.406320 0.121 Uiso 1 1 calc R U . . .
C51 C 0.617(2) 0.5445(4) 0.5625(9) 0.067(4) Uani 1 1 d . . . . .
H51A H 0.543842 0.530540 0.578595 0.100 Uiso 1 1 calc R U . . .
H51B H 0.591285 0.564348 0.524047 0.100 Uiso 1 1 calc R U . . .
H51C H 0.658397 0.555019 0.612580 0.100 Uiso 1 1 calc R U . . .
C52 C 0.6588(12) 0.4841(3) 0.6799(6) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.7767(13) 0.4937(3) 0.7152(8) 0.052(3) Uani 1 1 d . . . . .
C54 C 0.790(2) 0.5087(6) 0.7919(11) 0.076(4) Uani 1 1 d . . . . .
H54 H 0.869590 0.515907 0.813321 0.091 Uiso 1 1 calc R U . . .
C55 C 0.688(3) 0.5137(8) 0.8389(14) 0.113(10) Uani 1 1 d . . . . .
H55 H 0.697801 0.522176 0.895020 0.136 Uiso 1 1 calc R U . . .
C56 C 0.567(2) 0.5061(5) 0.8034(13) 0.086(6) Uani 1 1 d . . . . .
H56 H 0.497064 0.511025 0.835357 0.103 Uiso 1 1 calc R U . . .
C57 C 0.5502(18) 0.4915(4) 0.7228(10) 0.066(4) Uani 1 1 d . . . . .
C58 C 0.4178(15) 0.4891(5) 0.6866(14) 0.077(5) Uani 1 1 d . . . . .
H58 H 0.423792 0.480707 0.627302 0.093 Uiso 1 1 calc R U . . .
C59 C 0.3506(16) 0.4610(6) 0.729(2) 0.119(11) Uani 1 1 d . . . . .
H59A H 0.266848 0.459015 0.703267 0.179 Uiso 1 1 calc R U . . .
H59B H 0.345681 0.467413 0.788010 0.179 Uiso 1 1 calc R U . . .
H59C H 0.393418 0.437296 0.723604 0.179 Uiso 1 1 calc R U . . .
C60 C 0.345(3) 0.5249(6) 0.683(2) 0.115(9) Uani 1 1 d . . . . .
H60A H 0.391735 0.543816 0.654402 0.173 Uiso 1 1 calc R U . . .
H60B H 0.265192 0.520862 0.653021 0.173 Uiso 1 1 calc R U . . .
H60C H 0.329871 0.533184 0.740405 0.173 Uiso 1 1 calc R U . . .
C61 C 0.8964(15) 0.4891(6) 0.6694(12) 0.075(5) Uani 1 1 d . . . . .
H61 H 0.879854 0.475015 0.616415 0.090 Uiso 1 1 calc R U . . .
C62 C 0.990(3) 0.4668(8) 0.729(3) 0.135(14) Uani 1 1 d . . . . .
H62A H 1.068472 0.463418 0.701138 0.202 Uiso 1 1 calc R U . . .
H62B H 1.005363 0.480544 0.781224 0.202 Uiso 1 1 calc R U . . .
H62C H 0.954739 0.442632 0.741565 0.202 Uiso 1 1 calc R U . . .
C63 C 0.946(2) 0.5276(7) 0.649(2) 0.105(9) Uani 1 1 d . . . . .
H63A H 0.911339 0.535548 0.594346 0.158 Uiso 1 1 calc R U . . .
H63B H 1.036394 0.526754 0.647619 0.158 Uiso 1 1 calc R U . . .
H63C H 0.921549 0.545111 0.692098 0.158 Uiso 1 1 calc R U . . .
C64 C 0.6043(13) 0.3960(4) 0.6845(7) 0.050(3) Uani 1 1 d . . . . .
H64A H 0.580124 0.369955 0.674920 0.060 Uiso 1 1 calc R U . . .
H64B H 0.543920 0.407475 0.721523 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3466(17) 0.4256(5) 0.2229(11) 0.069(2) Uani 1 1 d . U . . .
C66 C 0.334(2) 0.3921(5) 0.1655(14) 0.080(3) Uani 1 1 d . U . . .
C67 C 0.2418(19) 0.4210(5) 0.2863(14) 0.080(3) Uani 1 1 d . U . . .
C68 C 0.479(2) 0.4213(6) 0.2669(13) 0.083(3) Uani 1 1 d . U . . .
C69 C 0.581(2) 0.5322(7) 0.1412(12) 0.085(3) Uani 1 1 d . U . . .
C70 C 0.631(2) 0.4974(7) 0.0948(13) 0.089(3) Uani 1 1 d . U . . .
C71 C 0.680(2) 0.5452(9) 0.2035(15) 0.097(3) Uani 1 1 d . U . . .
C72 C 0.557(3) 0.5628(8) 0.0784(14) 0.096(3) Uani 1 1 d . U . . .
C73 C 0.1707(11) 0.5114(4) 0.0273(7) 0.050(3) Uani 1 1 d . . . . .
C74 C 0.189(2) 0.5398(5) -0.0447(13) 0.078(5) Uani 1 1 d . . . . .
C75 C 0.046(2) 0.5102(13) 0.0492(19) 0.126(5) Uani 1 1 d . U . . .
C76 C 0.200(2) 0.4717(5) -0.0166(12) 0.080(5) Uani 1 1 d . . . . .
C77 C 0.2319(11) 0.5457(3) 0.3239(8) 0.099(3) Uani 1 1 d D U . . .
C78 C 0.1714(15) 0.5272(4) 0.3979(9) 0.102(4) Uani 0.584(13) 1 d D U P A 1
C78A C 0.2990(19) 0.5350(6) 0.4072(11) 0.106(4) Uani 0.416(13) 1 d D U P A 2
C79 C 0.3479(11) 0.5665(5) 0.3534(10) 0.103(4) Uani 0.584(13) 1 d D U P A 1
C79A C 0.0938(11) 0.5501(6) 0.3385(14) 0.102(4) Uani 0.416(13) 1 d D U P A 2
C80 C 0.1394(13) 0.5732(4) 0.2827(10) 0.103(3) Uani 0.584(13) 1 d D U P A 1
C80A C 0.2826(18) 0.5832(4) 0.2960(13) 0.103(3) Uani 0.416(13) 1 d D U P A 2
C81 C 0.0551(11) 0.2708(4) 0.2494(9) 0.086(3) Uani 1 1 d D U . . .
C82 C -0.0729(10) 0.2712(3) 0.2032(8) 0.101(3) Uani 1 1 d D U . . .
C83 C 0.1556(10) 0.2748(3) 0.1851(7) 0.095(3) Uani 1 1 d D U . . .
C84 C 0.0626(10) 0.3039(3) 0.3092(7) 0.093(3) Uani 1 1 d D U . . .
C85 C 0.2458(14) 0.1897(4) 0.4500(10) 0.111(3) Uani 1 1 d D U . . .
C86 C 0.2105(11) 0.2266(3) 0.4912(8) 0.105(3) Uani 1 1 d D U . . .
C87 C 0.3787(12) 0.1936(4) 0.4209(9) 0.121(4) Uani 1 1 d D U . . .
C88 C 0.2417(12) 0.1595(3) 0.5173(9) 0.118(4) Uani 1 1 d D U . . .
C89 C 0.1849(14) 0.1550(4) 0.1440(10) 0.124(5) Uani 1 1 d D U . . .
C90 C 0.1079(13) 0.1198(3) 0.1467(9) 0.137(5) Uani 1 1 d D U . . .
C91 C 0.3221(12) 0.1461(4) 0.1618(10) 0.143(5) Uani 1 1 d D U . . .
C92 C 0.1726(15) 0.1714(4) 0.0551(9) 0.144(5) Uani 1 1 d D U . . .
C93 C -0.1577(16) 0.1607(4) 0.3348(10) 0.134(4) Uani 1 1 d D U . . .
C94 C -0.2215(13) 0.1939(3) 0.3748(9) 0.134(4) Uani 1 1 d D U . . .
C95 C -0.1212(14) 0.1326(4) 0.4034(9) 0.139(4) Uani 1 1 d D U . . .
C96 C -0.2496(14) 0.1428(5) 0.2717(9) 0.148(4) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.027(4) . ?
Cl2 C32 1.761(14) . ?
Cl3 Si2 2.058(4) . ?
Cl4 C64 1.849(15) . ?
Si1 N1 1.742(10) . ?
Si1 N2 1.752(9) . ?
Si1 C32 1.861(11) . ?
Si2 N6 1.719(9) . ?
Si2 N5 1.755(9) . ?
Si2 C64 1.820(12) . ?
Al1 O3 1.699(10) . ?
Al1 O2 1.703(8) . ?
Al1 O4 1.707(8) . ?
Al1 O1 1.764(10) . ?
Al2 O6 1.683(11) . ?
Al2 O8 1.683(10) . ?
Al2 O7 1.707(9) . ?
Al2 O5 1.724(9) . ?
F1 C66 1.33(2) . ?
F2 C66 1.35(2) . ?
F3 C66 1.30(3) . ?
F4 C67 1.21(3) . ?
F5 C67 1.35(2) . ?
F6 C67 1.38(3) . ?
F7 C68 1.30(2) . ?
F8 C68 1.31(2) . ?
F9 C68 1.39(3) . ?
F10 C70 1.26(3) . ?
F11 C70 1.33(3) . ?
F12 C70 1.30(2) . ?
F13 C71 1.38(3) . ?
F14 C71 1.30(3) . ?
F15 C71 1.33(3) . ?
F16 C72 1.42(3) . ?
F17 C72 1.24(3) . ?
F18 C72 1.36(3) . ?
F19 C74 1.28(3) . ?
F20 C74 1.29(2) . ?
F21 C74 1.38(2) . ?
F22 C75 1.33(4) . ?
F23 C75 1.44(4) . ?
F24 C75 1.41(5) . ?
F25 C76 1.29(2) . ?
F26 C76 1.41(3) . ?
F27 C76 1.26(3) . ?
F28 C78 1.336(10) . ?
F28A C78A 1.330(11) . ?
F29 C78 1.335(10) . ?
F29A C78A 1.327(10) . ?
F30 C78 1.329(10) . ?
F30A C78A 1.333(11) . ?
F31 C79 1.337(10) . ?
F31A C79A 1.309(10) . ?
F32 C79 1.319(10) . ?
F32A C79A 1.323(10) . ?
F33 C79 1.320(10) . ?
F33A C79A 1.314(10) . ?
F34 C80 1.330(10) . ?
F34A C80A 1.319(10) . ?
F35 C80 1.329(10) . ?
F35A C80A 1.317(10) . ?
F36 C80 1.329(10) . ?
F36A C80A 1.324(10) . ?
F37 C82 1.333(10) . ?
F38 C82 1.336(9) . ?
F39 C82 1.335(9) . ?
F40 C83 1.332(9) . ?
F41 C83 1.329(9) . ?
F42 C83 1.328(10) . ?
F43 C84 1.324(9) . ?
F44 C84 1.331(9) . ?
F45 C84 1.325(9) . ?
F46 C86 1.316(10) . ?
F47 C86 1.326(10) . ?
F48 C86 1.330(9) . ?
F49 C87 1.333(10) . ?
F50 C87 1.317(10) . ?
F51 C87 1.333(10) . ?
F52 C88 1.331(10) . ?
F53 C88 1.335(10) . ?
F54 C88 1.322(9) . ?
F55 C90 1.326(10) . ?
F56 C90 1.339(10) . ?
F57 C90 1.322(10) . ?
F58 C91 1.310(10) . ?
F59 C91 1.318(10) . ?
F60 C91 1.320(10) . ?
F61 C92 1.324(10) . ?
F62 C92 1.327(10) . ?
F63 C92 1.313(10) . ?
F64 C94 1.322(10) . ?
F65 C94 1.322(10) . ?
F66 C94 1.332(10) . ?
F67 C95 1.339(10) . ?
F68 C95 1.334(10) . ?
F69 C95 1.339(10) . ?
F70 C96 1.333(10) . ?
F71 C96 1.332(10) . ?
F72 C96 1.318(10) . ?
O1 C65 1.306(19) . ?
O2 C69 1.36(2) . ?
O3 C73 1.342(15) . ?
O4 C77 1.357(16) . ?
O5 C81 1.333(17) . ?
O6 C85 1.38(2) . ?
O7 C89 1.324(17) . ?
O8 C93 1.31(2) . ?
N1 C13 1.371(15) . ?
N1 C1 1.470(14) . ?
N2 C15 1.399(14) . ?
N2 C20 1.451(14) . ?
N3 C13 1.353(16) . ?
N3 C17 1.446(17) . ?
N3 C16 1.46(2) . ?
N4 C15 1.339(14) . ?
N4 C19 1.448(16) . ?
N4 C18 1.467(17) . ?
N5 C45 1.377(13) . ?
N5 C33 1.481(14) . ?
N6 C47 1.374(13) . ?
N6 C52 1.474(12) . ?
N7 C45 1.355(13) . ?
N7 C49 1.448(16) . ?
N7 C48 1.465(16) . ?
N8 C47 1.382(16) . ?
N8 C51 1.44(2) . ?
N8 C50 1.45(2) . ?
C1 C2 1.368(19) . ?
C1 C6 1.45(2) . ?
C2 C3 1.50(2) . ?
C2 C10 1.52(3) . ?
C3 C4 1.32(3) . ?
C4 C5 1.38(3) . ?
C5 C6 1.425(16) . ?
C6 C7 1.46(3) . ?
C7 C9 1.55(2) . ?
C7 C8 1.58(3) . ?
C10 C12 1.46(3) . ?
C10 C11 1.52(3) . ?
C13 C14 1.388(16) . ?
C14 C15 1.401(17) . ?
C20 C25 1.376(19) . ?
C20 C21 1.446(19) . ?
C21 C22 1.416(18) . ?
C21 C29 1.49(2) . ?
C22 C23 1.38(2) . ?
C23 C24 1.36(2) . ?
C24 C25 1.375(18) . ?
C25 C26 1.55(2) . ?
C26 C28 1.545(18) . ?
C26 C27 1.559(17) . ?
C29 C31 1.51(2) . ?
C29 C30 1.555(19) . ?
C33 C38 1.379(18) . ?
C33 C34 1.421(15) . ?
C34 C35 1.432(17) . ?
C34 C42 1.474(18) . ?
C35 C36 1.38(3) . ?
C36 C37 1.37(3) . ?
C37 C38 1.404(18) . ?
C38 C39 1.532(18) . ?
C39 C40 1.47(2) . ?
C39 C41 1.58(2) . ?
C42 C43 1.491(19) . ?
C42 C44 1.518(17) . ?
C45 C46 1.430(16) . ?
C46 C47 1.400(15) . ?
C52 C57 1.409(18) . ?
C52 C53 1.42(2) . ?
C53 C54 1.34(2) . ?
C53 C61 1.52(2) . ?
C54 C55 1.37(4) . ?
C55 C56 1.43(4) . ?
C56 C57 1.40(3) . ?
C57 C58 1.52(3) . ?
C58 C59 1.44(3) . ?
C58 C60 1.52(3) . ?
C61 C63 1.53(4) . ?
C61 C62 1.58(4) . ?
C65 C66 1.52(3) . ?
C65 C67 1.56(2) . ?
C65 C68 1.57(3) . ?
C69 C71 1.51(4) . ?
C69 C72 1.51(3) . ?
C69 C70 1.57(3) . ?
C73 C75 1.41(2) . ?
C73 C74 1.56(2) . ?
C73 C76 1.64(2) . ?
C77 C79 1.520(10) . ?
C77 C79A 1.529(10) . ?
C77 C78 1.530(10) . ?
C77 C80A 1.536(10) . ?
C77 C80 1.540(10) . ?
C77 C78A 1.541(10) . ?
C81 C83 1.532(10) . ?
C81 C84 1.535(10) . ?
C81 C82 1.542(10) . ?
C85 C87 1.534(10) . ?
C85 C88 1.535(10) . ?
C85 C86 1.545(10) . ?
C89 C90 1.527(10) . ?
C89 C91 1.534(10) . ?
C89 C92 1.541(10) . ?
C93 C96 1.532(11) . ?
C93 C94 1.537(10) . ?
C93 C95 1.538(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
N1 Si1 N2 108.0(4) . . ?
N1 Si1 C32 111.0(5) . . ?
N2 Si1 C32 111.2(5) . . ?
N1 Si1 Cl1 107.2(4) . . ?
N2 Si1 Cl1 109.5(3) . . ?
C32 Si1 Cl1 109.7(4) . . ?
N6 Si2 N5 107.7(4) . . ?
N6 Si2 C64 112.3(5) . . ?
N5 Si2 C64 111.5(5) . . ?
N6 Si2 Cl3 108.4(3) . . ?
N5 Si2 Cl3 109.5(3) . . ?
C64 Si2 Cl3 107.3(5) . . ?
O3 Al1 O2 108.6(5) . . ?
O3 Al1 O4 115.6(5) . . ?
O2 Al1 O4 109.6(5) . . ?
O3 Al1 O1 104.3(6) . . ?
O2 Al1 O1 111.4(5) . . ?
O4 Al1 O1 107.3(5) . . ?
O6 Al2 O8 106.5(7) . . ?
O6 Al2 O7 113.3(7) . . ?
O8 Al2 O7 110.0(6) . . ?
O6 Al2 O5 107.0(6) . . ?
O8 Al2 O5 110.9(6) . . ?
O7 Al2 O5 109.0(5) . . ?
C65 O1 Al1 148.6(12) . . ?
C69 O2 Al1 151.1(12) . . ?
C73 O3 Al1 153.8(10) . . ?
C77 O4 Al1 149.3(9) . . ?
C81 O5 Al2 152.6(10) . . ?
C85 O6 Al2 156.8(11) . . ?
C89 O7 Al2 158.0(10) . . ?
C93 O8 Al2 157.4(12) . . ?
C13 N1 C1 125.0(10) . . ?
C13 N1 Si1 114.9(7) . . ?
C1 N1 Si1 119.7(7) . . ?
C15 N2 C20 124.1(9) . . ?
C15 N2 Si1 113.9(7) . . ?
C20 N2 Si1 121.7(7) . . ?
C13 N3 C17 119.5(12) . . ?
C13 N3 C16 123.0(12) . . ?
C17 N3 C16 115.2(12) . . ?
C15 N4 C19 125.6(10) . . ?
C15 N4 C18 119.9(11) . . ?
C19 N4 C18 113.1(10) . . ?
C45 N5 C33 123.8(9) . . ?
C45 N5 Si2 114.0(7) . . ?
C33 N5 Si2 121.9(7) . . ?
C47 N6 C52 122.3(9) . . ?
C47 N6 Si2 115.0(7) . . ?
C52 N6 Si2 122.3(7) . . ?
C45 N7 C49 120.8(11) . . ?
C45 N7 C48 124.0(9) . . ?
C49 N7 C48 114.1(10) . . ?
C47 N8 C51 123.3(12) . . ?
C47 N8 C50 119.3(13) . . ?
C51 N8 C50 116.7(13) . . ?
C2 C1 C6 120.9(13) . . ?
C2 C1 N1 124.0(14) . . ?
C6 C1 N1 115.1(11) . . ?
C1 C2 C3 118.3(17) . . ?
C1 C2 C10 124.6(16) . . ?
C3 C2 C10 117.1(16) . . ?
C4 C3 C2 121.0(16) . . ?
C3 C4 C5 119.8(14) . . ?
C4 C5 C6 123.8(19) . . ?
C5 C6 C1 115.8(18) . . ?
C5 C6 C7 117.1(16) . . ?
C1 C6 C7 127.0(11) . . ?
C6 C7 C9 117.2(17) . . ?
C6 C7 C8 114.9(15) . . ?
C9 C7 C8 104.6(14) . . ?
C12 C10 C2 113(2) . . ?
C12 C10 C11 113.0(16) . . ?
C2 C10 C11 106.9(16) . . ?
N3 C13 N1 119.3(10) . . ?
N3 C13 C14 119.8(11) . . ?
N1 C13 C14 120.8(10) . . ?
C13 C14 C15 129.8(10) . . ?
N4 C15 N2 119.4(10) . . ?
N4 C15 C14 119.7(10) . . ?
N2 C15 C14 120.8(9) . . ?
C25 C20 C21 120.2(11) . . ?
C25 C20 N2 122.5(11) . . ?
C21 C20 N2 117.3(10) . . ?
C22 C21 C20 114.5(12) . . ?
C22 C21 C29 118.5(12) . . ?
C20 C21 C29 127.0(11) . . ?
C23 C22 C21 124.2(13) . . ?
C24 C23 C22 118.1(12) . . ?
C23 C24 C25 121.5(14) . . ?
C24 C25 C20 121.3(13) . . ?
C24 C25 C26 116.7(12) . . ?
C20 C25 C26 121.9(11) . . ?
C28 C26 C25 109.8(11) . . ?
C28 C26 C27 107.5(11) . . ?
C25 C26 C27 111.0(11) . . ?
C21 C29 C31 112.5(12) . . ?
C21 C29 C30 114.5(16) . . ?
C31 C29 C30 105.7(14) . . ?
Cl2 C32 Si1 110.0(6) . . ?
C38 C33 C34 122.2(10) . . ?
C38 C33 N5 119.4(10) . . ?
C34 C33 N5 118.3(10) . . ?
C33 C34 C35 116.7(11) . . ?
C33 C34 C42 128.1(10) . . ?
C35 C34 C42 115.1(11) . . ?
C36 C35 C34 119.9(13) . . ?
C37 C36 C35 121.8(13) . . ?
C36 C37 C38 120.1(14) . . ?
C33 C38 C37 119.0(12) . . ?
C33 C38 C39 125.7(11) . . ?
C37 C38 C39 115.3(12) . . ?
C40 C39 C38 113.0(13) . . ?
C40 C39 C41 109.9(13) . . ?
C38 C39 C41 109.2(13) . . ?
C34 C42 C43 115.8(10) . . ?
C34 C42 C44 112.3(12) . . ?
C43 C42 C44 108.4(11) . . ?
N7 C45 N5 120.8(9) . . ?
N7 C45 C46 116.9(9) . . ?
N5 C45 C46 122.2(9) . . ?
C47 C46 C45 126.2(11) . . ?
N6 C47 N8 119.9(9) . . ?
N6 C47 C46 122.3(10) . . ?
N8 C47 C46 117.8(10) . . ?
C57 C52 C53 120.9(13) . . ?
C57 C52 N6 120.4(13) . . ?
C53 C52 N6 118.8(10) . . ?
C54 C53 C52 121.6(15) . . ?
C54 C53 C61 114.9(15) . . ?
C52 C53 C61 123.4(11) . . ?
C53 C54 C55 120(2) . . ?
C54 C55 C56 119.8(17) . . ?
C57 C56 C55 121.6(18) . . ?
C56 C57 C52 116.0(19) . . ?
C56 C57 C58 117.3(15) . . ?
C52 C57 C58 126.3(15) . . ?
C59 C58 C60 110.5(17) . . ?
C59 C58 C57 110(2) . . ?
C60 C58 C57 116.4(19) . . ?
C53 C61 C63 108.3(15) . . ?
C53 C61 C62 108(2) . . ?
C63 C61 C62 111.8(17) . . ?
Si2 C64 Cl4 107.8(6) . . ?
O1 C65 C66 111.4(16) . . ?
O1 C65 C67 111.2(13) . . ?
C66 C65 C67 105.1(16) . . ?
O1 C65 C68 112.9(16) . . ?
C66 C65 C68 104.1(15) . . ?
C67 C65 C68 111.6(16) . . ?
F3 C66 F1 107.9(18) . . ?
F3 C66 F2 105.6(19) . . ?
F1 C66 F2 102.3(15) . . ?
F3 C66 C65 114.3(16) . . ?
F1 C66 C65 115.3(18) . . ?
F2 C66 C65 110.3(17) . . ?
F4 C67 F5 117.4(19) . . ?
F4 C67 F6 106.4(16) . . ?
F5 C67 F6 98.8(17) . . ?
F4 C67 C65 112.5(18) . . ?
F5 C67 C65 111.5(14) . . ?
F6 C67 C65 108.9(17) . . ?
F7 C68 F8 111.5(18) . . ?
F7 C68 F9 110(2) . . ?
F8 C68 F9 103.2(18) . . ?
F7 C68 C65 112.9(17) . . ?
F8 C68 C65 113.9(18) . . ?
F9 C68 C65 104.7(15) . . ?
O2 C69 C71 110.0(16) . . ?
O2 C69 C72 112.4(19) . . ?
C71 C69 C72 108(2) . . ?
O2 C69 C70 109.2(19) . . ?
C71 C69 C70 108(2) . . ?
C72 C69 C70 109.0(17) . . ?
F10 C70 F12 106.9(18) . . ?
F10 C70 F11 109(2) . . ?
F12 C70 F11 103.6(19) . . ?
F10 C70 C69 111.0(19) . . ?
F12 C70 C69 113(2) . . ?
F11 C70 C69 113.1(17) . . ?
F14 C71 F15 111(2) . . ?
F14 C71 F13 109(2) . . ?
F15 C71 F13 106(2) . . ?
F14 C71 C69 114(2) . . ?
F15 C71 C69 111(2) . . ?
F13 C71 C69 105(2) . . ?
F17 C72 F18 116(2) . . ?
F17 C72 F16 108.1(18) . . ?
F18 C72 F16 100(2) . . ?
F17 C72 C69 114(2) . . ?
F18 C72 C69 108.8(16) . . ?
F16 C72 C69 109(2) . . ?
O3 C73 C75 117.4(15) . . ?
O3 C73 C74 110.6(12) . . ?
C75 C73 C74 111(2) . . ?
O3 C73 C76 107.1(12) . . ?
C75 C73 C76 107(2) . . ?
C74 C73 C76 103.3(12) . . ?
F19 C74 F20 111(2) . . ?
F19 C74 F21 109.2(18) . . ?
F20 C74 F21 103.5(15) . . ?
F19 C74 C73 114.1(14) . . ?
F20 C74 C73 108.1(16) . . ?
F21 C74 C73 110.3(18) . . ?
F22 C75 F24 110(2) . . ?
F22 C75 C73 121(3) . . ?
F24 C75 C73 109(3) . . ?
F22 C75 F23 105(3) . . ?
F24 C75 F23 100(2) . . ?
C73 C75 F23 109(2) . . ?
F27 C76 F25 109.6(19) . . ?
F27 C76 F26 106.0(19) . . ?
F25 C76 F26 106.8(17) . . ?
F27 C76 C73 112.9(15) . . ?
F25 C76 C73 112.4(17) . . ?
F26 C76 C73 108.8(16) . . ?
O4 C77 C79 110.5(11) . . ?
O4 C77 C79A 115.0(12) . . ?
O4 C77 C78 107.0(10) . . ?
C79 C77 C78 110.5(9) . . ?
O4 C77 C80A 111.3(12) . . ?
C79A C77 C80A 108.3(9) . . ?
O4 C77 C80 110.9(11) . . ?
C79 C77 C80 109.1(8) . . ?
C78 C77 C80 108.9(8) . . ?
O4 C77 C78A 104.9(12) . . ?
C79A C77 C78A 108.8(9) . . ?
C80A C77 C78A 108.3(9) . . ?
F30 C78 F29 106.9(11) . . ?
F30 C78 F28 106.1(10) . . ?
F29 C78 F28 105.2(10) . . ?
F30 C78 C77 113.1(14) . . ?
F29 C78 C77 113.4(17) . . ?
F28 C78 C77 111.5(13) . . ?
F29A C78A F28A 106.6(11) . . ?
F29A C78A F30A 106.6(11) . . ?
F28A C78A F30A 106.5(11) . . ?
F29A C78A C77 119(2) . . ?
F28A C78A C77 116(2) . . ?
F30A C78A C77 100(3) . . ?
F32 C79 F33 108.7(10) . . ?
F32 C79 F31 107.0(10) . . ?
F33 C79 F31 107.1(10) . . ?
F32 C79 C77 112.0(15) . . ?
F33 C79 C77 115.7(14) . . ?
F31 C79 C77 105.9(16) . . ?
F31A C79A F33A 109.6(11) . . ?
F31A C79A F32A 108.8(11) . . ?
F33A C79A F32A 108.2(11) . . ?
F31A C79A C77 113.1(18) . . ?
F33A C79A C77 113.6(17) . . ?
F32A C79A C77 103(2) . . ?
F35 C80 F36 107.3(10) . . ?
F35 C80 F34 107.0(10) . . ?
F36 C80 F34 106.4(10) . . ?
F35 C80 C77 109.6(15) . . ?
F36 C80 C77 116.5(17) . . ?
F34 C80 C77 109.5(16) . . ?
F35A C80A F34A 108.5(11) . . ?
F35A C80A F36A 108.3(11) . . ?
F34A C80A F36A 107.6(11) . . ?
F35A C80A C77 115.7(19) . . ?
F34A C80A C77 107.3(18) . . ?
F36A C80A C77 109.2(19) . . ?
O5 C81 C83 112.3(10) . . ?
O5 C81 C84 112.4(11) . . ?
C83 C81 C84 108.8(8) . . ?
O5 C81 C82 106.1(11) . . ?
C83 C81 C82 108.9(9) . . ?
C84 C81 C82 108.2(8) . . ?
F37 C82 F39 105.6(9) . . ?
F37 C82 F38 106.1(9) . . ?
F39 C82 F38 105.9(9) . . ?
F37 C82 C81 115.2(11) . . ?
F39 C82 C81 113.8(11) . . ?
F38 C82 C81 109.5(10) . . ?
F42 C83 F41 107.2(9) . . ?
F42 C83 F40 106.5(9) . . ?
F41 C83 F40 105.9(8) . . ?
F42 C83 C81 115.7(10) . . ?
F41 C83 C81 109.3(10) . . ?
F40 C83 C81 111.8(10) . . ?
F43 C84 F45 107.6(9) . . ?
F43 C84 F44 106.6(9) . . ?
F45 C84 F44 107.4(8) . . ?
F43 C84 C81 111.4(10) . . ?
F45 C84 C81 109.6(10) . . ?
F44 C84 C81 114.0(10) . . ?
O6 C85 C87 108.8(13) . . ?
O6 C85 C88 112.6(12) . . ?
C87 C85 C88 109.4(9) . . ?
O6 C85 C86 110.8(12) . . ?
C87 C85 C86 107.4(9) . . ?
C88 C85 C86 107.6(9) . . ?
F46 C86 F47 107.2(9) . . ?
F46 C86 F48 107.0(9) . . ?
F47 C86 F48 107.7(9) . . ?
F46 C86 C85 109.3(11) . . ?
F47 C86 C85 112.4(12) . . ?
F48 C86 C85 113.0(11) . . ?
F50 C87 F51 107.0(9) . . ?
F50 C87 F49 107.6(10) . . ?
F51 C87 F49 105.8(9) . . ?
F50 C87 C85 109.0(12) . . ?
F51 C87 C85 113.0(12) . . ?
F49 C87 C85 114.0(12) . . ?
F54 C88 F52 106.9(10) . . ?
F54 C88 F53 106.2(9) . . ?
F52 C88 F53 107.0(10) . . ?
F54 C88 C85 110.0(12) . . ?
F52 C88 C85 113.8(13) . . ?
F53 C88 C85 112.5(12) . . ?
O7 C89 C90 109.6(11) . . ?
O7 C89 C91 106.1(13) . . ?
C90 C89 C91 110.0(9) . . ?
O7 C89 C92 114.9(13) . . ?
C90 C89 C92 108.8(9) . . ?
C91 C89 C92 107.5(8) . . ?
F57 C90 F55 106.8(10) . . ?
F57 C90 F56 106.3(10) . . ?
F55 C90 F56 106.7(10) . . ?
F57 C90 C89 115.1(12) . . ?
F55 C90 C89 111.7(12) . . ?
F56 C90 C89 109.7(13) . . ?
F58 C91 F59 109.7(10) . . ?
F58 C91 F60 110.1(11) . . ?
F59 C91 F60 107.5(10) . . ?
F58 C91 C89 105.0(14) . . ?
F59 C91 C89 110.6(13) . . ?
F60 C91 C89 114.1(13) . . ?
F63 C92 F61 108.3(10) . . ?
F63 C92 F62 108.2(11) . . ?
F61 C92 F62 107.1(10) . . ?
F63 C92 C89 113.7(17) . . ?
F61 C92 C89 105.9(11) . . ?
F62 C92 C89 113.3(15) . . ?
O8 C93 C96 113.0(13) . . ?
O8 C93 C94 112.9(13) . . ?
C96 C93 C94 108.4(10) . . ?
O8 C93 C95 104.0(13) . . ?
C96 C93 C95 109.2(10) . . ?
C94 C93 C95 109.2(9) . . ?
F64 C94 F65 107.9(10) . . ?
F64 C94 F66 107.1(10) . . ?
F65 C94 F66 106.5(10) . . ?
F64 C94 C93 110.2(12) . . ?
F65 C94 C93 112.5(12) . . ?
F66 C94 C93 112.4(14) . . ?
F68 C95 F69 105.2(10) . . ?
F68 C95 F67 106.0(10) . . ?
F69 C95 F67 105.0(10) . . ?
F68 C95 C93 114.5(13) . . ?
F69 C95 C93 108.0(13) . . ?
F67 C95 C93 117.1(14) . . ?
F72 C96 F71 107.1(10) . . ?
F72 C96 F70 106.6(10) . . ?
F71 C96 F70 105.9(10) . . ?
F72 C96 C93 115.6(15) . . ?
F71 C96 C93 105.8(15) . . ?
F70 C96 C93 115.1(13) . . ?

_refine_diff_density_max         1.489
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_249hdmaf19
_database_code_depnum_ccdc_archive 'CCDC 1981264'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT090_249hdmaf19          
;
PROBLEM:  Poor Data / Parameter Ratio (Zmax > 18) ... 5.28 Note 
RESPONSE: This Alert is related to the extended degree of disorder
affecting both the anion and the hexane solvent molecule that affect
the quality of the data.
;
_vrf_PLAT973_249hdmaf19          
;
PROBLEM: Check Calcd Positive Resid. Density on Sn1  1.64 eA-3  
RESPONSE: The alert is mainly due to a q peak that not assigned to any 
element and that when inspected closely the electron density appears to be next 
to the Sn atom. These are the ripples (residual density) features that are
very closed to the heavy atom and are typically more pronounced for
heavier atoms, for example element Sn in this compound.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C16 Al F36 O4, C35 H58 N5 Sn, C6 H14'
_chemical_formula_sum            'C57 H72 Al F36 N5 O4 Sn'
_chemical_formula_weight         1720.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.02790(10)
_cell_length_b                   19.9344(2)
_cell_length_c                   17.9479(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.2930(10)
_cell_angle_gamma                90
_cell_volume                     3767.22(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28885
_cell_measurement_theta_min      4.1460
_cell_measurement_theta_max      75.8880

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.035
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.62658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            57095
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.401
_diffrn_reflns_theta_max         76.249
_diffrn_reflns_theta_full        67.684
_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 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15603
_reflns_number_gt                14668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
Twin matrix (-1.000 0.000 0.000/0.000 -1.000 0.000/0.000 0.000 -1.000)
was applied to produce an HKLF5 file with ROTAX for 
twin refinement. The twin fraction refined to 0.500.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+2.9058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.500(10)
_chemical_absolute_configuration .
_refine_ls_number_reflns         15603
_refine_ls_number_parameters     1529
_refine_ls_number_restraints     3548
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.36277(2) 0.50337(6) 0.65455(2) 0.02600(11) Uani 1 1 d . . . . .
N1 N 0.4332(8) 0.4275(4) 0.5931(5) 0.0266(17) Uani 1 1 d . . . . .
N2 N 0.4361(8) 0.5787(4) 0.5924(5) 0.0244(16) Uani 1 1 d . . . . .
N3 N 0.4670(8) 0.3842(5) 0.4784(5) 0.0330(19) Uani 1 1 d . . . . .
N4 N 0.4635(9) 0.6210(4) 0.4777(6) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.5606(4) 0.5033(7) 0.7485(2) 0.0371(8) Uani 1 1 d . . . . .
H5A H 0.602915 0.466245 0.740011 0.044 Uiso 1 1 calc R U . . .
H5B H 0.604011 0.539558 0.739030 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4512(9) 0.4385(5) 0.5205(6) 0.0248(19) Uani 1 1 d . . . . .
C2 C 0.4536(4) 0.5048(7) 0.4903(3) 0.0281(8) Uani 1 1 d . . . . .
H2 H 0.455530 0.506463 0.437738 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4537(9) 0.5668(5) 0.5246(6) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.3835(12) 0.3274(5) 0.4734(8) 0.040(3) Uani 1 1 d . . . . .
H4A H 0.357913 0.309868 0.420030 0.060 Uiso 1 1 calc R U . . .
H4B H 0.307962 0.341579 0.487400 0.060 Uiso 1 1 calc R U . . .
H4C H 0.428012 0.292345 0.509518 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5174(12) 0.3943(6) 0.4119(6) 0.042(3) Uani 1 1 d . . . . .
H5C H 0.560187 0.353308 0.403058 0.063 Uiso 1 1 calc R U . . .
H5D H 0.578166 0.431543 0.423332 0.063 Uiso 1 1 calc R U . . .
H5E H 0.447382 0.404787 0.365087 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5101(13) 0.6136(6) 0.4117(8) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.589024 0.587623 0.426781 0.068 Uiso 1 1 calc R U . . .
H6B H 0.526464 0.658051 0.393340 0.068 Uiso 1 1 calc R U . . .
H6C H 0.446576 0.590231 0.369808 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3801(12) 0.6800(6) 0.4692(8) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.416031 0.717346 0.447260 0.064 Uiso 1 1 calc R U . . .
H7B H 0.373002 0.692877 0.520485 0.064 Uiso 1 1 calc R U . . .
H7C H 0.295641 0.669027 0.434320 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5704(5) 0.5043(7) 0.8336(3) 0.0413(11) Uani 1 1 d D U . . .
C12 C 0.4759(10) 0.3674(6) 0.6387(7) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.3794(12) 0.3289(6) 0.6606(6) 0.031(3) Uani 1 1 d . . . . .
C14 C 0.4286(14) 0.2774(6) 0.7118(9) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.370917 0.251078 0.729573 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5577(13) 0.2612(7) 0.7395(8) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.586217 0.226176 0.776421 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6401(12) 0.2958(6) 0.7133(8) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.726417 0.281942 0.728165 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6052(11) 0.3503(5) 0.6659(7) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.7085(10) 0.3868(5) 0.6428(7) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.670533 0.428603 0.614516 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7569(13) 0.3429(5) 0.5852(9) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.685161 0.330930 0.539901 0.071 Uiso 1 1 calc R U . . .
H19B H 0.796290 0.301883 0.611766 0.071 Uiso 1 1 calc R U . . .
H19C H 0.819622 0.368239 0.567742 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8211(10) 0.4074(6) 0.7114(8) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.875870 0.437990 0.693254 0.069 Uiso 1 1 calc R U . . .
H20B H 0.869652 0.367372 0.734372 0.069 Uiso 1 1 calc R U . . .
H20C H 0.790409 0.429958 0.750838 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2426(11) 0.3408(5) 0.6310(7) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.228987 0.379539 0.594080 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1708(12) 0.2786(6) 0.5841(9) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.083057 0.291214 0.556412 0.071 Uiso 1 1 calc R U . . .
H22B H 0.170764 0.241839 0.620343 0.071 Uiso 1 1 calc R U . . .
H22C H 0.213840 0.264050 0.546337 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1823(11) 0.3588(5) 0.6947(8) 0.044(3) Uani 1 1 d . . . . .
H23A H 0.179092 0.318894 0.725842 0.066 Uiso 1 1 calc R U . . .
H23B H 0.095969 0.375622 0.670627 0.066 Uiso 1 1 calc R U . . .
H23C H 0.233162 0.393634 0.728429 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4726(10) 0.6391(4) 0.6361(6) 0.0239(19) Uani 1 1 d . . . . .
C25 C 0.6036(10) 0.6564(5) 0.6632(7) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.6412(12) 0.7110(5) 0.7167(8) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.728608 0.721901 0.737668 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5471(15) 0.7496(6) 0.7388(9) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.572411 0.787229 0.772304 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4238(11) 0.7327(5) 0.7124(7) 0.035(2) Uani 1 1 d . . . . .
H28 H 0.362291 0.757332 0.728551 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3853(12) 0.6769(6) 0.6592(7) 0.034(3) Uani 1 1 d . . . . .
C30 C 0.2381(9) 0.6647(6) 0.6285(8) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.220648 0.626786 0.590239 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1703(15) 0.7270(8) 0.5884(10) 0.062(4) Uani 1 1 d . . . . .
H31A H 0.196493 0.736479 0.541864 0.093 Uiso 1 1 calc R U . . .
H31B H 0.192230 0.765174 0.624323 0.093 Uiso 1 1 calc R U . . .
H31C H 0.078284 0.719642 0.573108 0.093 Uiso 1 1 calc R U . . .
C32 C 0.1830(14) 0.6470(7) 0.6961(8) 0.052(3) Uani 1 1 d . . . . .
H32A H 0.090146 0.644660 0.676116 0.078 Uiso 1 1 calc R U . . .
H32B H 0.207492 0.681659 0.736567 0.078 Uiso 1 1 calc R U . . .
H32C H 0.216441 0.603512 0.718471 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7084(10) 0.6192(6) 0.6366(8) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.670969 0.577548 0.607743 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8225(13) 0.5991(7) 0.7083(9) 0.054(3) Uani 1 1 d . . . . .
H34A H 0.880321 0.569785 0.691114 0.081 Uiso 1 1 calc R U . . .
H34B H 0.790859 0.575395 0.746586 0.081 Uiso 1 1 calc R U . . .
H34C H 0.868088 0.639625 0.732259 0.081 Uiso 1 1 calc R U . . .
C35 C 0.7576(11) 0.6619(6) 0.5846(7) 0.043(3) Uani 1 1 d . . . . .
H35A H 0.818923 0.636389 0.566032 0.064 Uiso 1 1 calc R U . . .
H35B H 0.799473 0.701500 0.613377 0.064 Uiso 1 1 calc R U . . .
H35C H 0.687028 0.676235 0.539817 0.064 Uiso 1 1 calc R U . . .
C9 C 0.549(3) 0.4321(12) 0.853(2) 0.053(5) Uani 0.40(2) 1 d D U P A 1
H9A H 0.460056 0.419776 0.827094 0.080 Uiso 0.40(2) 1 calc R U P A 1
H9B H 0.567382 0.427013 0.909318 0.080 Uiso 0.40(2) 1 calc R U P A 1
H9C H 0.604793 0.402650 0.834074 0.080 Uiso 0.40(2) 1 calc R U P A 1
C10 C 0.706(2) 0.526(2) 0.878(2) 0.057(5) Uani 0.40(2) 1 d D U P A 1
H10A H 0.766637 0.498589 0.860016 0.085 Uiso 0.40(2) 1 calc R U P A 1
H10B H 0.721325 0.518356 0.933970 0.085 Uiso 0.40(2) 1 calc R U P A 1
H10C H 0.717991 0.573085 0.868156 0.085 Uiso 0.40(2) 1 calc R U P A 1
C11 C 0.470(2) 0.5511(13) 0.8468(14) 0.046(3) Uani 0.40(2) 1 d D U P A 1
H11A H 0.494297 0.597806 0.842204 0.069 Uiso 0.40(2) 1 calc R U P A 1
H11B H 0.461439 0.543586 0.899070 0.069 Uiso 0.40(2) 1 calc R U P A 1
H11C H 0.387910 0.542119 0.807620 0.069 Uiso 0.40(2) 1 calc R U P A 1
C9A C 0.4948(19) 0.4448(9) 0.8494(15) 0.061(5) Uani 0.60(2) 1 d D U P A 2
H9AA H 0.406765 0.458642 0.842337 0.092 Uiso 0.60(2) 1 calc R U P A 2
H9AB H 0.532709 0.429172 0.903021 0.092 Uiso 0.60(2) 1 calc R U P A 2
H9AC H 0.496180 0.408478 0.812905 0.092 Uiso 0.60(2) 1 calc R U P A 2
C10A C 0.7074(15) 0.4933(12) 0.8836(12) 0.051(4) Uani 0.60(2) 1 d D U P A 2
H10D H 0.751038 0.464500 0.855575 0.077 Uiso 0.60(2) 1 calc R U P A 2
H10E H 0.707938 0.471792 0.932823 0.077 Uiso 0.60(2) 1 calc R U P A 2
H10F H 0.751070 0.536658 0.894662 0.077 Uiso 0.60(2) 1 calc R U P A 2
C11A C 0.5184(18) 0.5723(9) 0.8496(10) 0.046(3) Uani 0.60(2) 1 d D U P A 2
H11D H 0.569935 0.608339 0.837605 0.069 Uiso 0.60(2) 1 calc R U P A 2
H11E H 0.521716 0.574865 0.904745 0.069 Uiso 0.60(2) 1 calc R U P A 2
H11F H 0.430223 0.577028 0.816875 0.069 Uiso 0.60(2) 1 calc R U P A 2
Al1 Al 0.88880(12) 0.5034(2) 0.23277(8) 0.0294(3) Uani 1 1 d D . . . .
F1 F 0.8703(13) 0.3253(9) 0.2434(11) 0.106(3) Uani 0.653(7) 1 d D U P B 1
F1AA F 0.8832(13) 0.4395(7) 0.0632(9) 0.087(3) Uani 0.653(7) 1 d D U P B 1
F2 F 1.0765(13) 0.3146(7) 0.2908(8) 0.088(3) Uani 0.653(7) 1 d D U P B 1
F3 F 0.9655(17) 0.2597(8) 0.1887(11) 0.107(4) Uani 0.653(7) 1 d D U P B 1
F4 F 1.2084(12) 0.4037(7) 0.2468(8) 0.093(3) Uani 0.653(7) 1 d D U P B 1
F5 F 1.1686(15) 0.3237(7) 0.1571(10) 0.080(3) Uani 0.653(7) 1 d D U P B 1
F6 F 1.1504(14) 0.4293(7) 0.1251(8) 0.090(3) Uani 0.653(7) 1 d D U P B 1
F7 F 0.9432(17) 0.3426(9) 0.0438(10) 0.085(3) Uani 0.653(7) 1 d D U P B 1
F9 F 0.7880(11) 0.3575(7) 0.0922(8) 0.077(3) Uani 0.653(7) 1 d D U P B 1
F10 F 0.7917(19) 0.6412(10) 0.0763(13) 0.088(3) Uani 0.488(9) 1 d D U P B 1
F11 F 0.909(2) 0.5602(9) 0.0648(14) 0.095(4) Uani 0.488(9) 1 d D U P B 1
F12 F 0.964(2) 0.6594(10) 0.0486(15) 0.087(4) Uani 0.488(9) 1 d D U P B 1
F13 F 0.8566(16) 0.7055(7) 0.2239(11) 0.086(3) Uani 0.488(9) 1 d D U P B 1
F14 F 0.9752(19) 0.7452(7) 0.1606(11) 0.087(3) Uani 0.488(9) 1 d D U P B 1
F15 F 1.0520(18) 0.7129(8) 0.2756(11) 0.091(3) Uani 0.488(9) 1 d D U P B 1
F16 F 1.187(3) 0.6684(10) 0.1551(14) 0.082(4) Uani 0.488(9) 1 d D U P B 1
F17 F 1.1420(18) 0.5618(8) 0.1514(12) 0.089(3) Uani 0.488(9) 1 d D U P B 1
F18 F 1.204(2) 0.6178(11) 0.2626(11) 0.096(4) Uani 0.488(9) 1 d D U P B 1
F19 F 0.4511(15) 0.5668(10) 0.1967(12) 0.082(4) Uani 0.529(8) 1 d D U P B 1
F20 F 0.6498(15) 0.5954(9) 0.2685(9) 0.077(3) Uani 0.529(8) 1 d D U P B 1
F21 F 0.5778(17) 0.6301(8) 0.1534(10) 0.089(3) Uani 0.529(8) 1 d D U P B 1
F22 F 0.4511(13) 0.4550(8) 0.2220(10) 0.073(3) Uani 0.529(8) 1 d D U P B 1
F23 F 0.6288(17) 0.4002(8) 0.2383(13) 0.083(3) Uani 0.529(8) 1 d D U P B 1
F24 F 0.6091(10) 0.4905(7) 0.3051(6) 0.057(3) Uani 0.529(8) 1 d D U P B 1
F25 F 0.4092(13) 0.4889(10) 0.0783(11) 0.073(3) Uani 0.529(8) 1 d D U P B 1
F26 F 0.5423(15) 0.5690(9) 0.0640(10) 0.087(3) Uani 0.529(8) 1 d D U P B 1
F27 F 0.5723(14) 0.4575(8) 0.0458(8) 0.079(3) Uani 0.529(8) 1 d D U P B 1
F28 F 0.9784(9) 0.4657(5) 0.5317(5) 0.064(2) Uani 0.664(7) 1 d D U P B 1
F29 F 0.8771(12) 0.4047(5) 0.4275(6) 0.065(2) Uani 0.664(7) 1 d D U P B 1
F30 F 0.7916(8) 0.5070(8) 0.4601(6) 0.052(2) Uani 0.664(7) 1 d D U P B 1
F31 F 1.0293(10) 0.6267(5) 0.4050(8) 0.077(3) Uani 0.664(7) 1 d D U P B 1
F32 F 0.9848(13) 0.5689(9) 0.5173(7) 0.084(3) Uani 0.664(7) 1 d D U P B 1
F33 F 0.8355(10) 0.6054(6) 0.4128(8) 0.071(3) Uani 0.664(7) 1 d D U P B 1
F34 F 1.1473(10) 0.5180(7) 0.3659(6) 0.060(2) Uani 0.664(7) 1 d D U P B 1
F35 F 1.1302(11) 0.4288(7) 0.4265(8) 0.087(3) Uani 0.664(7) 1 d D U P B 1
F36 F 1.1744(8) 0.5157(6) 0.4905(5) 0.053(2) Uani 0.664(7) 1 d D U P B 1
O1 O 0.9539(13) 0.4295(7) 0.2205(8) 0.051(3) Uani 0.653(7) 1 d D U P B 1
O2 O 0.9449(18) 0.5840(8) 0.2254(11) 0.053(3) Uani 0.488(9) 1 d D U P B 1
O3 O 0.7311(13) 0.4912(10) 0.1805(13) 0.039(3) Uani 0.529(8) 1 d D U P B 1
O4 O 0.8904(12) 0.4976(9) 0.3309(7) 0.039(3) Uani 0.664(7) 1 d D U P B 1
C36 C 0.9925(16) 0.3827(9) 0.1790(10) 0.052(2) Uani 0.653(7) 1 d D U P B 1
C37 C 0.9790(15) 0.3166(9) 0.2264(11) 0.085(3) Uani 0.653(7) 1 d D U P B 1
C38 C 1.1356(17) 0.3854(8) 0.1763(9) 0.072(3) Uani 0.653(7) 1 d D U P B 1
C39 C 0.9015(14) 0.3784(8) 0.0933(10) 0.066(3) Uani 0.653(7) 1 d D U P B 1
C40 C 0.990(2) 0.6268(11) 0.1780(13) 0.060(3) Uani 0.488(9) 1 d D U P B 1
C41 C 0.914(2) 0.6229(10) 0.0924(13) 0.075(3) Uani 0.488(9) 1 d D U P B 1
C42 C 0.9661(18) 0.6950(10) 0.2081(11) 0.076(3) Uani 0.488(9) 1 d D U P B 1
C43 C 1.130(2) 0.6201(11) 0.1868(12) 0.081(3) Uani 0.488(9) 1 d D U P B 1
C44 C 0.6071(18) 0.5087(11) 0.1733(11) 0.042(2) Uani 0.529(8) 1 d D U P B 1
C45 C 0.5703(18) 0.5807(10) 0.1987(11) 0.070(3) Uani 0.529(8) 1 d D U P B 1
C46 C 0.5763(15) 0.4621(8) 0.2339(10) 0.060(2) Uani 0.529(8) 1 d D U P B 1
C47 C 0.5324(13) 0.5011(10) 0.0851(8) 0.059(2) Uani 0.529(8) 1 d D U P B 1
C48 C 0.9602(11) 0.5105(8) 0.4056(8) 0.0413(19) Uani 0.664(7) 1 d D U P B 1
C49 C 0.9026(10) 0.4699(5) 0.4584(6) 0.0421(19) Uani 0.664(7) 1 d D U P B 1
C50 C 0.9497(11) 0.5874(6) 0.4319(8) 0.059(2) Uani 0.664(7) 1 d D U P B 1
C51 C 1.1045(7) 0.4990(8) 0.4208(5) 0.0424(17) Uani 0.664(7) 1 d D U P B 1
F1A F 0.8318(17) 0.3031(12) 0.1708(15) 0.095(4) Uani 0.347(7) 1 d D U P B 2
F2A F 0.972(2) 0.3046(12) 0.2824(12) 0.101(4) Uani 0.347(7) 1 d D U P B 2
F2AA F 1.005(2) 0.4326(10) 0.0644(14) 0.093(3) Uani 0.347(7) 1 d D U P B 2
F3A F 1.024(2) 0.2641(12) 0.1853(15) 0.083(4) Uani 0.347(7) 1 d D U P B 2
F4A F 1.1868(19) 0.3580(10) 0.2820(11) 0.084(4) Uani 0.347(7) 1 d D U P B 2
F5A F 1.200(2) 0.3543(11) 0.1658(14) 0.075(6) Uani 0.347(7) 1 d D U P B 2
F6A F 1.186(2) 0.4492(9) 0.2216(14) 0.095(4) Uani 0.347(7) 1 d D U P B 2
F7A F 0.962(3) 0.3269(11) 0.0652(18) 0.080(5) Uani 0.347(7) 1 d D U P B 2
F9A F 0.8186(17) 0.4023(12) 0.0682(13) 0.079(3) Uani 0.347(7) 1 d D U P B 2
F10A F 0.7945(19) 0.6599(9) 0.1118(11) 0.088(3) Uani 0.512(9) 1 d D U P B 2
F11A F 0.872(2) 0.5840(9) 0.0575(13) 0.099(4) Uani 0.512(9) 1 d D U P B 2
F12A F 0.931(2) 0.6872(8) 0.0582(13) 0.088(4) Uani 0.512(9) 1 d D U P B 2
F13A F 0.8943(15) 0.6653(7) 0.2627(10) 0.083(3) Uani 0.512(9) 1 d D U P B 2
F14A F 0.9923(16) 0.7372(6) 0.2106(10) 0.081(3) Uani 0.512(9) 1 d D U P B 2
F15A F 1.0969(17) 0.6728(8) 0.3018(11) 0.098(4) Uani 0.512(9) 1 d D U P B 2
F16A F 1.175(3) 0.6826(8) 0.1692(13) 0.083(4) Uani 0.512(9) 1 d D U P B 2
F17A F 1.135(2) 0.5867(9) 0.1081(10) 0.095(3) Uani 0.512(9) 1 d D U P B 2
F18A F 1.2096(19) 0.5858(9) 0.2337(11) 0.094(4) Uani 0.512(9) 1 d D U P B 2
F19A F 0.4648(17) 0.5841(12) 0.2148(12) 0.078(4) Uani 0.471(8) 1 d D U P B 2
F20A F 0.6172(15) 0.5382(9) 0.2958(9) 0.074(3) Uani 0.471(8) 1 d D U P B 2
F21A F 0.6483(16) 0.6076(8) 0.2116(9) 0.077(3) Uani 0.471(8) 1 d D U P B 2
F22A F 0.4631(15) 0.4229(10) 0.2040(12) 0.072(3) Uani 0.471(8) 1 d D U P B 2
F23A F 0.5747(17) 0.3891(8) 0.1284(10) 0.089(4) Uani 0.471(8) 1 d D U P B 2
F24A F 0.6682(16) 0.4064(10) 0.2590(12) 0.076(4) Uani 0.471(8) 1 d D U P B 2
F25A F 0.4104(16) 0.5193(11) 0.0684(13) 0.076(4) Uani 0.471(8) 1 d D U P B 2
F26A F 0.5366(16) 0.5966(9) 0.0984(10) 0.086(3) Uani 0.471(8) 1 d D U P B 2
F27A F 0.5770(12) 0.5209(8) 0.0388(6) 0.067(3) Uani 0.471(8) 1 d D U P B 2
F28A F 0.9787(15) 0.4116(9) 0.4987(9) 0.046(3) Uani 0.336(7) 1 d D U P B 2
F29A F 0.8332(15) 0.3997(9) 0.3831(10) 0.051(3) Uani 0.336(7) 1 d D U P B 2
F30A F 0.801(2) 0.4819(12) 0.4631(13) 0.056(3) Uani 0.336(7) 1 d D U P B 2
F31A F 1.1048(15) 0.5804(12) 0.4225(13) 0.065(3) Uani 0.336(7) 1 d D U P B 2
F32A F 0.991(2) 0.6021(13) 0.5116(12) 0.069(4) Uani 0.336(7) 1 d D U P B 2
F33A F 0.8789(18) 0.6040(12) 0.3869(14) 0.081(4) Uani 0.336(7) 1 d D U P B 2
F34A F 1.150(2) 0.4814(14) 0.3652(12) 0.062(3) Uani 0.336(7) 1 d D U P B 2
F35A F 1.058(2) 0.3976(9) 0.4072(14) 0.079(4) Uani 0.336(7) 1 d D U P B 2
F36A F 1.1719(19) 0.4741(12) 0.4880(10) 0.057(3) Uani 0.336(7) 1 d D U P B 2
O1A O 0.986(3) 0.4475(13) 0.2005(16) 0.051(3) Uani 0.347(7) 1 d D U P B 2
O2A O 0.9789(14) 0.5609(7) 0.2044(10) 0.046(3) Uani 0.512(9) 1 d D U P B 2
O3A O 0.7340(14) 0.5112(11) 0.1776(13) 0.036(3) Uani 0.471(8) 1 d D U P B 2
O4A O 0.908(3) 0.5168(16) 0.3273(17) 0.044(4) Uani 0.336(7) 1 d D U P B 2
C36A C 0.992(3) 0.3825(14) 0.1807(17) 0.059(3) Uani 0.347(7) 1 d D U P B 2
C37A C 0.953(2) 0.3105(14) 0.2062(13) 0.086(3) Uani 0.347(7) 1 d D U P B 2
C38A C 1.144(3) 0.3854(13) 0.2083(16) 0.076(3) Uani 0.347(7) 1 d D U P B 2
C39A C 0.9388(19) 0.3871(11) 0.0886(15) 0.073(3) Uani 0.347(7) 1 d D U P B 2
C40A C 1.000(2) 0.6239(11) 0.1783(12) 0.059(3) Uani 0.512(9) 1 d D U P B 2
C41A C 0.905(2) 0.6374(9) 0.1015(11) 0.080(3) Uani 0.512(9) 1 d D U P B 2
C42A C 0.9934(17) 0.6743(8) 0.2381(11) 0.074(3) Uani 0.512(9) 1 d D U P B 2
C43A C 1.1338(19) 0.6202(10) 0.1723(11) 0.080(3) Uani 0.512(9) 1 d D U P B 2
C44A C 0.611(2) 0.4996(11) 0.1744(12) 0.041(2) Uani 0.471(8) 1 d D U P B 2
C45A C 0.5779(18) 0.5562(11) 0.2230(12) 0.067(3) Uani 0.471(8) 1 d D U P B 2
C46A C 0.5786(17) 0.4271(11) 0.1909(11) 0.063(3) Uani 0.471(8) 1 d D U P B 2
C47A C 0.5314(17) 0.5286(11) 0.0975(10) 0.069(3) Uani 0.471(8) 1 d D U P B 2
C48A C 0.965(2) 0.4965(12) 0.4024(16) 0.045(3) Uani 0.336(7) 1 d D U P B 2
C49A C 0.8928(17) 0.4499(10) 0.4414(12) 0.058(3) Uani 0.336(7) 1 d D U P B 2
C50A C 0.9800(19) 0.5689(11) 0.4364(14) 0.070(3) Uani 0.336(7) 1 d D U P B 2
C51A C 1.0988(19) 0.4654(11) 0.4172(12) 0.065(3) Uani 0.336(7) 1 d D U P B 2
C52 C 1.081(4) 0.4829(17) 0.861(2) 0.106(6) Uani 0.492(15) 1 d D U P C 1
H52A H 1.094708 0.491169 0.810655 0.159 Uiso 0.492(15) 1 calc R U P C 1
H52B H 0.991219 0.474023 0.854217 0.159 Uiso 0.492(15) 1 calc R U P C 1
H52C H 1.107841 0.522492 0.894790 0.159 Uiso 0.492(15) 1 calc R U P C 1
C53 C 1.169(4) 0.4156(16) 0.9045(18) 0.109(5) Uani 0.492(15) 1 d D U P C 1
H53A H 1.137921 0.384138 0.860150 0.130 Uiso 0.492(15) 1 calc R U P C 1
H53B H 1.251260 0.431243 0.899580 0.130 Uiso 0.492(15) 1 calc R U P C 1
C54 C 1.226(4) 0.3587(18) 0.972(2) 0.114(5) Uani 0.492(15) 1 d D U P C 1
H54A H 1.150901 0.332351 0.974448 0.137 Uiso 0.492(15) 1 calc R U P C 1
H54B H 1.252712 0.384391 1.021750 0.137 Uiso 0.492(15) 1 calc R U P C 1
C55 C 1.339(3) 0.3024(18) 0.981(2) 0.119(5) Uani 0.492(15) 1 d D U P C 1
H55A H 1.397986 0.329116 0.960675 0.142 Uiso 0.492(15) 1 calc R U P C 1
H55B H 1.295662 0.272685 0.936842 0.142 Uiso 0.492(15) 1 calc R U P C 1
C56 C 1.444(3) 0.2464(17) 1.037(2) 0.122(6) Uani 0.492(15) 1 d D U P C 1
H56A H 1.466334 0.264412 1.090969 0.147 Uiso 0.492(15) 1 calc R U P C 1
H56B H 1.394626 0.205031 1.037270 0.147 Uiso 0.492(15) 1 calc R U P C 1
C57 C 1.584(3) 0.2203(18) 1.025(2) 0.117(6) Uani 0.492(15) 1 d D U P C 1
H57A H 1.624687 0.187981 1.065870 0.175 Uiso 0.492(15) 1 calc R U P C 1
H57B H 1.567693 0.198865 0.973690 0.175 Uiso 0.492(15) 1 calc R U P C 1
H57C H 1.640238 0.258939 1.028015 0.175 Uiso 0.492(15) 1 calc R U P C 1
C52A C 1.104(3) 0.5163(14) 0.8415(13) 0.096(6) Uani 0.508(15) 1 d D U P C 2
H52D H 1.098227 0.563793 0.853862 0.144 Uiso 0.508(15) 1 calc R U P C 2
H52E H 1.182663 0.508667 0.827476 0.144 Uiso 0.508(15) 1 calc R U P C 2
H52F H 1.031015 0.503725 0.797488 0.144 Uiso 0.508(15) 1 calc R U P C 2
C53A C 1.106(4) 0.4693(13) 0.9197(16) 0.108(5) Uani 0.508(15) 1 d D U P C 2
H53C H 1.179231 0.484031 0.963869 0.130 Uiso 0.508(15) 1 calc R U P C 2
H53D H 1.028177 0.479109 0.933998 0.130 Uiso 0.508(15) 1 calc R U P C 2
C54A C 1.117(3) 0.3863(12) 0.911(2) 0.114(5) Uani 0.508(15) 1 d D U P C 2
H54C H 1.094242 0.376093 0.854588 0.137 Uiso 0.508(15) 1 calc R U P C 2
H54D H 1.049775 0.365918 0.930374 0.137 Uiso 0.508(15) 1 calc R U P C 2
C55A C 1.252(3) 0.3461(19) 0.955(2) 0.115(5) Uani 0.508(15) 1 d D U P C 2
H55C H 1.305155 0.386548 0.971946 0.138 Uiso 0.508(15) 1 calc R U P C 2
H55D H 1.271925 0.332737 0.906278 0.138 Uiso 0.508(15) 1 calc R U P C 2
C56A C 1.353(3) 0.2902(18) 1.016(2) 0.114(5) Uani 0.508(15) 1 d D U P C 2
H56C H 1.305372 0.249144 1.020431 0.137 Uiso 0.508(15) 1 calc R U P C 2
H56D H 1.385807 0.310368 1.068430 0.137 Uiso 0.508(15) 1 calc R U P C 2
C57A C 1.481(3) 0.2688(16) 0.982(2) 0.114(5) Uani 0.508(15) 1 d D U P C 2
H57D H 1.535882 0.236996 1.017986 0.171 Uiso 0.508(15) 1 calc R U P C 2
H57E H 1.448540 0.248066 0.930105 0.171 Uiso 0.508(15) 1 calc R U P C 2
H57F H 1.528926 0.309253 0.978075 0.171 Uiso 0.508(15) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.148(8) . ?
Sn1 N2 2.166(8) . ?
Sn1 N5 2.327(4) . ?
N1 C1 1.393(13) . ?
N1 C12 1.448(15) . ?
N2 C3 1.308(13) . ?
N2 C24 1.427(12) . ?
N3 C1 1.361(13) . ?
N3 C4 1.445(14) . ?
N3 C5 1.473(13) . ?
N4 C3 1.393(12) . ?
N4 C6 1.433(15) . ?
N4 C7 1.473(14) . ?
N5 C8 1.499(6) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
C1 C2 1.432(16) . ?
C2 C3 1.381(16) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.517(19) . ?
C8 C11 1.523(18) . ?
C8 C9A 1.524(16) . ?
C8 C10A 1.527(14) . ?
C8 C11A 1.531(15) . ?
C8 C10 1.533(19) . ?
C12 C17 1.404(16) . ?
C12 C13 1.458(16) . ?
C13 C14 1.377(19) . ?
C13 C21 1.462(17) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.333(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.510(14) . ?
C18 C20 1.523(16) . ?
C18 C19 1.566(16) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.526(16) . ?
C21 C22 1.573(16) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.380(16) . ?
C24 C25 1.424(14) . ?
C25 C26 1.429(16) . ?
C25 C33 1.563(16) . ?
C26 C27 1.439(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.34(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.445(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.571(16) . ?
C30 C31 1.517(18) . ?
C30 C32 1.551(16) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.482(17) . ?
C33 C34 1.561(17) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
Al1 O4A 1.67(3) . ?
Al1 O1 1.682(13) . ?
Al1 O2A 1.692(14) . ?
Al1 O3A 1.707(14) . ?
Al1 O3 1.730(13) . ?
Al1 O2 1.742(16) . ?
Al1 O4 1.760(13) . ?
Al1 O1A 1.76(2) . ?
F1 C37 1.333(17) . ?
F1AA C39 1.323(16) . ?
F2 C37 1.324(17) . ?
F3 C37 1.306(17) . ?
F4 C38 1.333(17) . ?
F5 C38 1.356(18) . ?
F6 C38 1.314(16) . ?
F7 C39 1.325(16) . ?
F9 C39 1.313(16) . ?
F10 C41 1.342(19) . ?
F11 C41 1.340(18) . ?
F12 C41 1.307(19) . ?
F13 C42 1.336(18) . ?
F14 C42 1.338(19) . ?
F15 C42 1.345(19) . ?
F16 C43 1.36(2) . ?
F17 C43 1.351(18) . ?
F18 C43 1.36(2) . ?
F19 C45 1.334(18) . ?
F20 C45 1.330(17) . ?
F21 C45 1.295(18) . ?
F22 C46 1.340(17) . ?
F23 C46 1.356(18) . ?
F24 C46 1.344(16) . ?
F25 C47 1.350(15) . ?
F26 C47 1.417(18) . ?
F27 C47 1.278(16) . ?
F28 C49 1.336(12) . ?
F29 C49 1.407(12) . ?
F30 C49 1.438(12) . ?
F31 C50 1.368(13) . ?
F32 C50 1.510(15) . ?
F33 C50 1.255(14) . ?
F34 C51 1.269(12) . ?
F35 C51 1.427(16) . ?
F36 C51 1.303(10) . ?
O1 C36 1.339(18) . ?
O2 C40 1.40(2) . ?
O3 C44 1.380(16) . ?
O4 C48 1.358(12) . ?
C36 C39 1.570(19) . ?
C36 C38 1.594(18) . ?
C36 C37 1.598(19) . ?
C40 C43 1.51(2) . ?
C40 C42 1.51(2) . ?
C40 C41 1.52(2) . ?
C44 C46 1.543(18) . ?
C44 C47 1.560(16) . ?
C44 C45 1.594(19) . ?
C48 C49 1.523(14) . ?
C48 C51 1.549(12) . ?
C48 C50 1.617(16) . ?
F1A C37A 1.31(2) . ?
F2A C37A 1.326(19) . ?
F2AA C39A 1.317(19) . ?
F3A C37A 1.34(2) . ?
F4A C38A 1.38(2) . ?
F5A C38A 1.28(4) . ?
F6A C38A 1.35(2) . ?
F7A C39A 1.32(2) . ?
F9A C39A 1.301(19) . ?
F10A C41A 1.365(19) . ?
F11A C41A 1.311(18) . ?
F12A C41A 1.343(18) . ?
F13A C42A 1.308(17) . ?
F14A C42A 1.345(16) . ?
F15A C42A 1.355(18) . ?
F16A C43A 1.331(18) . ?
F17A C43A 1.334(18) . ?
F18A C43A 1.353(19) . ?
F19A C45A 1.334(18) . ?
F20A C45A 1.299(19) . ?
F21A C45A 1.339(19) . ?
F22A C46A 1.364(18) . ?
F23A C46A 1.344(18) . ?
F24A C46A 1.386(18) . ?
F25A C47A 1.294(18) . ?
F26A C47A 1.358(19) . ?
F27A C47A 1.304(18) . ?
F28A C49A 1.399(18) . ?
F29A C49A 1.455(19) . ?
F30A C49A 1.350(18) . ?
F31A C50A 1.487(19) . ?
F32A C50A 1.476(19) . ?
F33A C50A 1.39(2) . ?
F34A C51A 1.264(18) . ?
F35A C51A 1.421(19) . ?
F36A C51A 1.299(18) . ?
O1A C36A 1.35(3) . ?
O2A C40A 1.39(2) . ?
O3A C44A 1.355(17) . ?
O4A C48A 1.37(2) . ?
C36A C39A 1.58(2) . ?
C36A C38A 1.60(2) . ?
C36A C37A 1.60(2) . ?
C40A C41A 1.49(2) . ?
C40A C42A 1.49(2) . ?
C40A C43A 1.51(2) . ?
C44A C47A 1.515(18) . ?
C44A C45A 1.537(18) . ?
C44A C46A 1.541(19) . ?
C48A C49A 1.53(2) . ?
C48A C51A 1.55(2) . ?
C48A C50A 1.56(2) . ?
C52 C53 1.70(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.65(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.65(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.71(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.70(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C52A C53A 1.68(2) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A C54A 1.67(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.67(2) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.72(2) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.74(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 88.63(14) . . ?
N1 Sn1 N5 88.1(3) . . ?
N2 Sn1 N5 87.7(3) . . ?
C1 N1 C12 123.1(9) . . ?
C1 N1 Sn1 122.9(7) . . ?
C12 N1 Sn1 113.5(7) . . ?
C3 N2 C24 124.6(8) . . ?
C3 N2 Sn1 122.3(6) . . ?
C24 N2 Sn1 112.9(6) . . ?
C1 N3 C4 118.2(9) . . ?
C1 N3 C5 118.8(9) . . ?
C4 N3 C5 116.4(9) . . ?
C3 N4 C6 122.1(9) . . ?
C3 N4 C7 121.6(9) . . ?
C6 N4 C7 111.2(9) . . ?
C8 N5 Sn1 120.4(3) . . ?
C8 N5 H5A 107.2 . . ?
Sn1 N5 H5A 107.2 . . ?
C8 N5 H5B 107.2 . . ?
Sn1 N5 H5B 107.2 . . ?
H5A N5 H5B 106.9 . . ?
N3 C1 N1 118.1(9) . . ?
N3 C1 C2 120.3(8) . . ?
N1 C1 C2 121.6(8) . . ?
C3 C2 C1 130.9(4) . . ?
C3 C2 H2 114.6 . . ?
C1 C2 H2 114.6 . . ?
N2 C3 C2 126.6(9) . . ?
N2 C3 N4 118.7(9) . . ?
C2 C3 N4 114.4(9) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5C 109.5 . . ?
N3 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
N3 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C9 104.4(16) . . ?
N5 C8 C11 109.4(12) . . ?
C9 C8 C11 112.0(16) . . ?
N5 C8 C9A 107.5(12) . . ?
N5 C8 C10A 110.9(10) . . ?
C9A C8 C10A 106.2(16) . . ?
N5 C8 C11A 106.7(10) . . ?
C9A C8 C11A 113.4(12) . . ?
C10A C8 C11A 112.1(12) . . ?
N5 C8 C10 107.2(16) . . ?
C9 C8 C10 110(2) . . ?
C11 C8 C10 113(2) . . ?
C17 C12 N1 121.5(10) . . ?
C17 C12 C13 121.7(11) . . ?
N1 C12 C13 116.6(10) . . ?
C14 C13 C12 113.5(12) . . ?
C14 C13 C21 121.5(11) . . ?
C12 C13 C21 125.0(11) . . ?
C13 C14 C15 124.5(12) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C16 C15 C14 118.9(12) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.5(12) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C12 118.7(11) . . ?
C16 C17 C18 117.3(10) . . ?
C12 C17 C18 124.0(10) . . ?
C17 C18 C20 114.1(10) . . ?
C17 C18 C19 110.2(9) . . ?
C20 C18 C19 109.2(9) . . ?
C17 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 C23 113.5(10) . . ?
C13 C21 C22 111.6(10) . . ?
C23 C21 C22 109.0(9) . . ?
C13 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.5(10) . . ?
C29 C24 N2 121.2(10) . . ?
C25 C24 N2 119.0(9) . . ?
C24 C25 C26 118.5(10) . . ?
C24 C25 C33 123.2(10) . . ?
C26 C25 C33 118.3(10) . . ?
C25 C26 C27 120.3(12) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.4(11) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.6(11) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 121.7(12) . . ?
C24 C29 C30 123.4(11) . . ?
C28 C29 C30 114.9(11) . . ?
C31 C30 C32 107.7(10) . . ?
C31 C30 C29 110.6(11) . . ?
C32 C30 C29 111.4(11) . . ?
C31 C30 H30 109.0 . . ?
C32 C30 H30 109.0 . . ?
C29 C30 H30 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 108.1(10) . . ?
C35 C33 C25 111.2(9) . . ?
C34 C33 C25 111.0(11) . . ?
C35 C33 H33 108.8 . . ?
C34 C33 H33 108.8 . . ?
C25 C33 H33 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C11A H11D 109.5 . . ?
C8 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O4A Al1 O2A 106.7(12) . . ?
O4A Al1 O3A 112.4(15) . . ?
O2A Al1 O3A 109.8(9) . . ?
O1 Al1 O3 101.8(9) . . ?
O1 Al1 O2 128.6(6) . . ?
O3 Al1 O2 114.3(9) . . ?
O1 Al1 O4 101.3(8) . . ?
O3 Al1 O4 104.1(9) . . ?
O2 Al1 O4 103.8(8) . . ?
O4A Al1 O1A 122.0(15) . . ?
O2A Al1 O1A 81.9(8) . . ?
O3A Al1 O1A 118.0(12) . . ?
C36 O1 Al1 154.4(12) . . ?
C40 O2 Al1 143.9(15) . . ?
C44 O3 Al1 145.4(18) . . ?
C48 O4 Al1 144.1(11) . . ?
O1 C36 C39 111.4(13) . . ?
O1 C36 C38 118.3(16) . . ?
C39 C36 C38 108.8(12) . . ?
O1 C36 C37 100.5(13) . . ?
C39 C36 C37 110.1(13) . . ?
C38 C36 C37 107.1(11) . . ?
F3 C37 F2 111.3(14) . . ?
F3 C37 F1 105.0(14) . . ?
F2 C37 F1 110.9(15) . . ?
F3 C37 C36 117.0(16) . . ?
F2 C37 C36 108.0(13) . . ?
F1 C37 C36 104.4(14) . . ?
F6 C38 F4 108.5(14) . . ?
F6 C38 F5 109.2(15) . . ?
F4 C38 F5 111.0(14) . . ?
F6 C38 C36 112.0(14) . . ?
F4 C38 C36 107.6(15) . . ?
F5 C38 C36 108.7(14) . . ?
F9 C39 F1AA 104.9(12) . . ?
F9 C39 F7 109.8(14) . . ?
F1AA C39 F7 105.3(14) . . ?
F9 C39 C36 111.1(13) . . ?
F1AA C39 C36 109.0(14) . . ?
F7 C39 C36 116.0(14) . . ?
O2 C40 C43 114.9(19) . . ?
O2 C40 C42 101.5(17) . . ?
C43 C40 C42 108.8(15) . . ?
O2 C40 C41 113.4(19) . . ?
C43 C40 C41 109.9(15) . . ?
C42 C40 C41 107.7(15) . . ?
F12 C41 F11 105.9(17) . . ?
F12 C41 F10 107.3(17) . . ?
F11 C41 F10 104.3(16) . . ?
F12 C41 C40 112.1(19) . . ?
F11 C41 C40 111.7(19) . . ?
F10 C41 C40 114.9(19) . . ?
F13 C42 F14 105.2(16) . . ?
F13 C42 F15 101.9(15) . . ?
F14 C42 F15 102.0(16) . . ?
F13 C42 C40 118.7(17) . . ?
F14 C42 C40 113.0(16) . . ?
F15 C42 C40 114.1(16) . . ?
F17 C43 F18 109.1(17) . . ?
F17 C43 F16 106.6(16) . . ?
F18 C43 F16 103.1(17) . . ?
F17 C43 C40 105.6(17) . . ?
F18 C43 C40 113.4(19) . . ?
F16 C43 C40 119(2) . . ?
O3 C44 C46 101.6(16) . . ?
O3 C44 C47 106.2(14) . . ?
C46 C44 C47 119.8(16) . . ?
O3 C44 C45 122.1(18) . . ?
C46 C44 C45 102.3(14) . . ?
C47 C44 C45 106.0(14) . . ?
F21 C45 F20 106.0(17) . . ?
F21 C45 F19 112.8(18) . . ?
F20 C45 F19 116.1(17) . . ?
F21 C45 C44 115.8(16) . . ?
F20 C45 C44 108.4(16) . . ?
F19 C45 C44 97.9(16) . . ?
F22 C46 F24 99.8(14) . . ?
F22 C46 F23 108.4(15) . . ?
F24 C46 F23 109.7(15) . . ?
F22 C46 C44 112.5(15) . . ?
F24 C46 C44 111.3(14) . . ?
F23 C46 C44 114.2(17) . . ?
F27 C47 F25 109.2(17) . . ?
F27 C47 F26 115.8(16) . . ?
F25 C47 F26 107.6(15) . . ?
F27 C47 C44 117.5(14) . . ?
F25 C47 C44 108.9(14) . . ?
F26 C47 C44 96.9(14) . . ?
O4 C48 C49 107.1(11) . . ?
O4 C48 C51 113.4(11) . . ?
C49 C48 C51 114.1(10) . . ?
O4 C48 C50 113.6(14) . . ?
C49 C48 C50 104.0(9) . . ?
C51 C48 C50 104.4(10) . . ?
F28 C49 F29 108.9(9) . . ?
F28 C49 F30 107.4(9) . . ?
F29 C49 F30 114.3(10) . . ?
F28 C49 C48 113.0(10) . . ?
F29 C49 C48 108.5(10) . . ?
F30 C49 C48 104.8(9) . . ?
F33 C50 F31 115.8(12) . . ?
F33 C50 F32 106.4(12) . . ?
F31 C50 F32 120.0(11) . . ?
F33 C50 C48 110.2(11) . . ?
F31 C50 C48 109.3(11) . . ?
F32 C50 C48 92.7(10) . . ?
F34 C51 F36 114.8(10) . . ?
F34 C51 F35 103.7(10) . . ?
F36 C51 F35 97.6(10) . . ?
F34 C51 C48 114.7(10) . . ?
F36 C51 C48 114.5(8) . . ?
F35 C51 C48 109.3(10) . . ?
C36A O1A Al1 141(3) . . ?
C40A O2A Al1 152.9(13) . . ?
C44A O3A Al1 145.2(18) . . ?
C48A O4A Al1 147(3) . . ?
O1A C36A C39A 101(2) . . ?
O1A C36A C38A 91(2) . . ?
C39A C36A C38A 110.4(18) . . ?
O1A C36A C37A 139(3) . . ?
C39A C36A C37A 107.6(16) . . ?
C38A C36A C37A 106.6(16) . . ?
F1A C37A F2A 108.2(18) . . ?
F1A C37A F3A 113(2) . . ?
F2A C37A F3A 107.7(19) . . ?
F1A C37A C36A 106(2) . . ?
F2A C37A C36A 114(2) . . ?
F3A C37A C36A 108(2) . . ?
F5A C38A F6A 111(2) . . ?
F5A C38A F4A 107(2) . . ?
F6A C38A F4A 102(2) . . ?
F5A C38A C36A 117(2) . . ?
F6A C38A C36A 112(3) . . ?
F4A C38A C36A 108(2) . . ?
F9A C39A F2AA 111.3(18) . . ?
F9A C39A F7A 113.8(19) . . ?
F2AA C39A F7A 110(2) . . ?
F9A C39A C36A 110(2) . . ?
F2AA C39A C36A 108(2) . . ?
F7A C39A C36A 103(2) . . ?
O2A C40A C41A 109.5(15) . . ?
O2A C40A C42A 108.5(15) . . ?
C41A C40A C42A 112.0(15) . . ?
O2A C40A C43A 104.2(15) . . ?
C41A C40A C43A 112.1(15) . . ?
C42A C40A C43A 110.1(14) . . ?
F11A C41A F12A 108.6(16) . . ?
F11A C41A F10A 104.4(16) . . ?
F12A C41A F10A 100.8(14) . . ?
F11A C41A C40A 113.9(17) . . ?
F12A C41A C40A 117.2(18) . . ?
F10A C41A C40A 110.3(16) . . ?
F13A C42A F14A 109.6(13) . . ?
F13A C42A F15A 106.9(14) . . ?
F14A C42A F15A 104.1(12) . . ?
F13A C42A C40A 112.2(15) . . ?
F14A C42A C40A 111.2(15) . . ?
F15A C42A C40A 112.5(16) . . ?
F16A C43A F17A 109.9(16) . . ?
F16A C43A F18A 111.8(17) . . ?
F17A C43A F18A 106.8(16) . . ?
F16A C43A C40A 108(2) . . ?
F17A C43A C40A 110.1(17) . . ?
F18A C43A C40A 110.4(17) . . ?
O3A C44A C47A 106.1(16) . . ?
O3A C44A C45A 104.9(17) . . ?
C47A C44A C45A 93.7(16) . . ?
O3A C44A C46A 116.2(19) . . ?
C47A C44A C46A 115.2(18) . . ?
C45A C44A C46A 117.9(17) . . ?
F20A C45A F19A 104.4(16) . . ?
F20A C45A F21A 109.3(17) . . ?
F19A C45A F21A 103.2(17) . . ?
F20A C45A C44A 107.7(17) . . ?
F19A C45A C44A 128.3(19) . . ?
F21A C45A C44A 103.1(15) . . ?
F23A C46A F22A 108.0(15) . . ?
F23A C46A F24A 113.9(17) . . ?
F22A C46A F24A 106.7(16) . . ?
F23A C46A C44A 108.6(17) . . ?
F22A C46A C44A 112.1(18) . . ?
F24A C46A C44A 107.6(16) . . ?
F25A C47A F27A 104.9(17) . . ?
F25A C47A F26A 100.4(16) . . ?
F27A C47A F26A 95.9(16) . . ?
F25A C47A C44A 124(2) . . ?
F27A C47A C44A 115.6(17) . . ?
F26A C47A C44A 111.0(16) . . ?
O4A C48A C49A 119(2) . . ?
O4A C48A C51A 115(2) . . ?
C49A C48A C51A 106.2(15) . . ?
O4A C48A C50A 94(2) . . ?
C49A C48A C50A 113.1(17) . . ?
C51A C48A C50A 108.8(16) . . ?
F30A C49A F28A 116.6(17) . . ?
F30A C49A F29A 108.3(15) . . ?
F28A C49A F29A 102.5(14) . . ?
F30A C49A C48A 112.7(18) . . ?
F28A C49A C48A 109.7(16) . . ?
F29A C49A C48A 106.0(17) . . ?
F33A C50A F32A 101.1(15) . . ?
F33A C50A F31A 115.0(18) . . ?
F32A C50A F31A 104.9(15) . . ?
F33A C50A C48A 104.2(19) . . ?
F32A C50A C48A 138(2) . . ?
F31A C50A C48A 94.0(16) . . ?
F34A C51A F36A 114.0(17) . . ?
F34A C51A F35A 110.1(17) . . ?
F36A C51A F35A 109.3(17) . . ?
F34A C51A C48A 112(2) . . ?
F36A C51A C48A 113.4(19) . . ?
F35A C51A C48A 96.1(16) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C52 157(3) . . ?
C54 C53 H53A 97.1 . . ?
C52 C53 H53A 97.1 . . ?
C54 C53 H53B 97.1 . . ?
C52 C53 H53B 97.1 . . ?
H53A C53 H53B 103.5 . . ?
C53 C54 C55 131(3) . . ?
C53 C54 H54A 104.6 . . ?
C55 C54 H54A 104.6 . . ?
C53 C54 H54B 104.6 . . ?
C55 C54 H54B 104.6 . . ?
H54A C54 H54B 105.7 . . ?
C54 C55 C56 149(3) . . ?
C54 C55 H55A 99.3 . . ?
C56 C55 H55A 99.3 . . ?
C54 C55 H55B 99.3 . . ?
C56 C55 H55B 99.3 . . ?
H55A C55 H55B 104.0 . . ?
C57 C56 C55 127(4) . . ?
C57 C56 H56A 105.5 . . ?
C55 C56 H56A 105.5 . . ?
C57 C56 H56B 105.5 . . ?
C55 C56 H56B 105.5 . . ?
H56A C56 H56B 106.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53A C52A H52D 109.5 . . ?
C53A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C53A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C54A C53A C52A 117.3(18) . . ?
C54A C53A H53C 108.0 . . ?
C52A C53A H53C 108.0 . . ?
C54A C53A H53D 108.0 . . ?
C52A C53A H53D 108.0 . . ?
H53C C53A H53D 107.2 . . ?
C53A C54A C55A 120(3) . . ?
C53A C54A H54C 107.2 . . ?
C55A C54A H54C 107.2 . . ?
C53A C54A H54D 107.2 . . ?
C55A C54A H54D 107.2 . . ?
H54C C54A H54D 106.8 . . ?
C54A C55A C56A 158(3) . . ?
C54A C55A H55C 96.8 . . ?
C56A C55A H55C 96.8 . . ?
C54A C55A H55D 96.8 . . ?
C56A C55A H55D 96.8 . . ?
H55C C55A H55D 103.5 . . ?
C55A C56A C57A 111.7(18) . . ?
C55A C56A H56C 109.3 . . ?
C57A C56A H56C 109.3 . . ?
C55A C56A H56D 109.3 . . ?
C57A C56A H56D 109.3 . . ?
H56C C56A H56D 107.9 . . ?
C56A C57A H57D 109.5 . . ?
C56A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N3 C1 N1 44.5(14) . . . . ?
C5 N3 C1 N1 -164.8(10) . . . . ?
C4 N3 C1 C2 -135.7(10) . . . . ?
C5 N3 C1 C2 14.9(14) . . . . ?
C12 N1 C1 N3 23.7(14) . . . . ?
Sn1 N1 C1 N3 -164.8(7) . . . . ?
C12 N1 C1 C2 -156.0(8) . . . . ?
Sn1 N1 C1 C2 15.5(12) . . . . ?
N3 C1 C2 C3 -172.1(10) . . . . ?
N1 C1 C2 C3 7.7(9) . . . . ?
C24 N2 C3 C2 160.7(8) . . . . ?
Sn1 N2 C3 C2 -13.4(14) . . . . ?
C24 N2 C3 N4 -25.0(15) . . . . ?
Sn1 N2 C3 N4 160.8(7) . . . . ?
C1 C2 C3 N2 -8.9(11) . . . . ?
C1 C2 C3 N4 176.7(9) . . . . ?
C6 N4 C3 N2 165.9(11) . . . . ?
C7 N4 C3 N2 -41.4(15) . . . . ?
C6 N4 C3 C2 -19.1(14) . . . . ?
C7 N4 C3 C2 133.5(11) . . . . ?
Sn1 N5 C8 C9 80.5(16) . . . . ?
Sn1 N5 C8 C11 -39.6(17) . . . . ?
Sn1 N5 C8 C9A 55.6(15) . . . . ?
Sn1 N5 C8 C10A 171.3(12) . . . . ?
Sn1 N5 C8 C11A -66.3(13) . . . . ?
Sn1 N5 C8 C10 -163.0(19) . . . . ?
C1 N1 C12 C17 62.2(14) . . . . ?
Sn1 N1 C12 C17 -110.1(11) . . . . ?
C1 N1 C12 C13 -123.2(11) . . . . ?
Sn1 N1 C12 C13 64.6(11) . . . . ?
C17 C12 C13 C14 2.4(16) . . . . ?
N1 C12 C13 C14 -172.2(10) . . . . ?
C17 C12 C13 C21 -176.0(11) . . . . ?
N1 C12 C13 C21 9.4(16) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C21 C13 C14 C15 176.8(13) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C17 6(2) . . . . ?
C15 C16 C17 C12 -5(2) . . . . ?
C15 C16 C17 C18 177.6(12) . . . . ?
N1 C12 C17 C16 175.2(11) . . . . ?
C13 C12 C17 C16 0.8(18) . . . . ?
N1 C12 C17 C18 -7.9(17) . . . . ?
C13 C12 C17 C18 177.7(10) . . . . ?
C16 C17 C18 C20 -52.9(14) . . . . ?
C12 C17 C18 C20 130.1(12) . . . . ?
C16 C17 C18 C19 70.3(14) . . . . ?
C12 C17 C18 C19 -106.7(12) . . . . ?
C14 C13 C21 C23 62.7(14) . . . . ?
C12 C13 C21 C23 -119.1(11) . . . . ?
C14 C13 C21 C22 -60.8(14) . . . . ?
C12 C13 C21 C22 117.4(12) . . . . ?
C3 N2 C24 C29 124.0(12) . . . . ?
Sn1 N2 C24 C29 -61.3(11) . . . . ?
C3 N2 C24 C25 -62.8(14) . . . . ?
Sn1 N2 C24 C25 111.8(9) . . . . ?
C29 C24 C25 C26 2.7(17) . . . . ?
N2 C24 C25 C26 -170.6(10) . . . . ?
C29 C24 C25 C33 -176.4(11) . . . . ?
N2 C24 C25 C33 10.3(16) . . . . ?
C24 C25 C26 C27 -3.3(18) . . . . ?
C33 C25 C26 C27 175.9(11) . . . . ?
C25 C26 C27 C28 3.1(19) . . . . ?
C26 C27 C28 C29 -2.2(19) . . . . ?
C25 C24 C29 C28 -1.8(17) . . . . ?
N2 C24 C29 C28 171.3(10) . . . . ?
C25 C24 C29 C30 176.1(11) . . . . ?
N2 C24 C29 C30 -10.8(17) . . . . ?
C27 C28 C29 C24 1.6(19) . . . . ?
C27 C28 C29 C30 -176.5(12) . . . . ?
C24 C29 C30 C31 -120.8(13) . . . . ?
C28 C29 C30 C31 57.2(14) . . . . ?
C24 C29 C30 C32 119.4(13) . . . . ?
C28 C29 C30 C32 -62.6(14) . . . . ?
C24 C25 C33 C35 108.7(12) . . . . ?
C26 C25 C33 C35 -70.5(14) . . . . ?
C24 C25 C33 C34 -131.0(11) . . . . ?
C26 C25 C33 C34 49.9(14) . . . . ?
O3 Al1 O1 C36 69(3) . . . . ?
O2 Al1 O1 C36 -65(3) . . . . ?
O4 Al1 O1 C36 176(3) . . . . ?
O1 Al1 O2 C40 51(3) . . . . ?
O3 Al1 O2 C40 -80(3) . . . . ?
O4 Al1 O2 C40 168(3) . . . . ?
O1 Al1 O3 C44 152(3) . . . . ?
O2 Al1 O3 C44 -65(3) . . . . ?
O4 Al1 O3 C44 47(3) . . . . ?
O1 Al1 O4 C48 90(3) . . . . ?
O3 Al1 O4 C48 -165(2) . . . . ?
O2 Al1 O4 C48 -45(3) . . . . ?
Al1 O1 C36 C39 -36(4) . . . . ?
Al1 O1 C36 C38 92(3) . . . . ?
Al1 O1 C36 C37 -152(3) . . . . ?
O1 C36 C37 F3 156.5(15) . . . . ?
C39 C36 C37 F3 38.9(19) . . . . ?
C38 C36 C37 F3 -79.2(17) . . . . ?
O1 C36 C37 F2 -77.0(16) . . . . ?
C39 C36 C37 F2 165.3(13) . . . . ?
C38 C36 C37 F2 47.2(17) . . . . ?
O1 C36 C37 F1 41.0(16) . . . . ?
C39 C36 C37 F1 -76.6(16) . . . . ?
C38 C36 C37 F1 165.3(14) . . . . ?
O1 C36 C38 F6 -81.0(18) . . . . ?
C39 C36 C38 F6 47.4(18) . . . . ?
C37 C36 C38 F6 166.4(14) . . . . ?
O1 C36 C38 F4 38.1(18) . . . . ?
C39 C36 C38 F4 166.6(13) . . . . ?
C37 C36 C38 F4 -74.5(16) . . . . ?
O1 C36 C38 F5 158.3(15) . . . . ?
C39 C36 C38 F5 -73.2(15) . . . . ?
C37 C36 C38 F5 45.7(17) . . . . ?
O1 C36 C39 F9 -65.4(18) . . . . ?
C38 C36 C39 F9 162.4(13) . . . . ?
C37 C36 C39 F9 45.3(18) . . . . ?
O1 C36 C39 F1AA 49.8(18) . . . . ?
C38 C36 C39 F1AA -82.5(15) . . . . ?
C37 C36 C39 F1AA 160.4(13) . . . . ?
O1 C36 C39 F7 168.3(16) . . . . ?
C38 C36 C39 F7 36.1(19) . . . . ?
C37 C36 C39 F7 -81.0(17) . . . . ?
Al1 O2 C40 C43 -84(3) . . . . ?
Al1 O2 C40 C42 159(2) . . . . ?
Al1 O2 C40 C41 43(3) . . . . ?
O2 C40 C41 F12 -174.9(19) . . . . ?
C43 C40 C41 F12 -45(2) . . . . ?
C42 C40 C41 F12 74(2) . . . . ?
O2 C40 C41 F11 -56(2) . . . . ?
C43 C40 C41 F11 74(2) . . . . ?
C42 C40 C41 F11 -167.7(18) . . . . ?
O2 C40 C41 F10 62(2) . . . . ?
C43 C40 C41 F10 -167.6(17) . . . . ?
C42 C40 C41 F10 -49(2) . . . . ?
O2 C40 C42 F13 -42(2) . . . . ?
C43 C40 C42 F13 -163.7(18) . . . . ?
C41 C40 C42 F13 77(2) . . . . ?
O2 C40 C42 F14 -166.0(19) . . . . ?
C43 C40 C42 F14 73(2) . . . . ?
C41 C40 C42 F14 -47(2) . . . . ?
O2 C40 C42 F15 78(2) . . . . ?
C43 C40 C42 F15 -43(2) . . . . ?
C41 C40 C42 F15 -162.5(17) . . . . ?
O2 C40 C43 F17 74(2) . . . . ?
C42 C40 C43 F17 -173.5(17) . . . . ?
C41 C40 C43 F17 -56(2) . . . . ?
O2 C40 C43 F18 -46(2) . . . . ?
C42 C40 C43 F18 67(2) . . . . ?
C41 C40 C43 F18 -175.2(17) . . . . ?
O2 C40 C43 F16 -167.0(19) . . . . ?
C42 C40 C43 F16 -54(2) . . . . ?
C41 C40 C43 F16 64(2) . . . . ?
Al1 O3 C44 C46 -83(3) . . . . ?
Al1 O3 C44 C47 151(2) . . . . ?
Al1 O3 C44 C45 29(4) . . . . ?
O3 C44 C45 F21 73(2) . . . . ?
C46 C44 C45 F21 -175.0(15) . . . . ?
C47 C44 C45 F21 -49(2) . . . . ?
O3 C44 C45 F20 -46(2) . . . . ?
C46 C44 C45 F20 66.1(18) . . . . ?
C47 C44 C45 F20 -167.7(16) . . . . ?
O3 C44 C45 F19 -167.1(19) . . . . ?
C46 C44 C45 F19 -54.8(17) . . . . ?
C47 C44 C45 F19 71.4(17) . . . . ?
O3 C44 C46 F22 -161.1(16) . . . . ?
C47 C44 C46 F22 -45(2) . . . . ?
C45 C44 C46 F22 72.0(17) . . . . ?
O3 C44 C46 F24 87.9(17) . . . . ?
C47 C44 C46 F24 -155.6(15) . . . . ?
C45 C44 C46 F24 -39.0(17) . . . . ?
O3 C44 C46 F23 -37(2) . . . . ?
C47 C44 C46 F23 79(2) . . . . ?
C45 C44 C46 F23 -163.9(14) . . . . ?
O3 C44 C47 F27 29(2) . . . . ?
C46 C44 C47 F27 -85(2) . . . . ?
C45 C44 C47 F27 160.2(17) . . . . ?
O3 C44 C47 F25 153.8(19) . . . . ?
C46 C44 C47 F25 40(2) . . . . ?
C45 C44 C47 F25 -75(2) . . . . ?
O3 C44 C47 F26 -94.9(18) . . . . ?
C46 C44 C47 F26 151.1(16) . . . . ?
C45 C44 C47 F26 36.4(16) . . . . ?
Al1 O4 C48 C49 -164(2) . . . . ?
Al1 O4 C48 C51 -37(3) . . . . ?
Al1 O4 C48 C50 82(2) . . . . ?
O4 C48 C49 F28 165.4(12) . . . . ?
C51 C48 C49 F28 39.0(14) . . . . ?
C50 C48 C49 F28 -74.1(11) . . . . ?
O4 C48 C49 F29 44.5(14) . . . . ?
C51 C48 C49 F29 -81.8(12) . . . . ?
C50 C48 C49 F29 165.1(10) . . . . ?
O4 C48 C49 F30 -78.0(14) . . . . ?
C51 C48 C49 F30 155.7(10) . . . . ?
C50 C48 C49 F30 42.6(11) . . . . ?
O4 C48 C50 F33 47.4(15) . . . . ?
C49 C48 C50 F33 -68.7(13) . . . . ?
C51 C48 C50 F33 171.4(11) . . . . ?
O4 C48 C50 F31 -80.9(13) . . . . ?
C49 C48 C50 F31 163.0(10) . . . . ?
C51 C48 C50 F31 43.1(13) . . . . ?
O4 C48 C50 F32 155.9(11) . . . . ?
C49 C48 C50 F32 39.9(10) . . . . ?
C51 C48 C50 F32 -80.1(10) . . . . ?
O4 C48 C51 F34 39.5(19) . . . . ?
C49 C48 C51 F34 162.5(12) . . . . ?
C50 C48 C51 F34 -84.6(14) . . . . ?
O4 C48 C51 F36 175.4(15) . . . . ?
C49 C48 C51 F36 -61.6(16) . . . . ?
C50 C48 C51 F36 51.3(15) . . . . ?
O4 C48 C51 F35 -76.3(15) . . . . ?
C49 C48 C51 F35 46.6(13) . . . . ?
C50 C48 C51 F35 159.5(10) . . . . ?
O4A Al1 O1A C36A 91(4) . . . . ?
O2A Al1 O1A C36A -164(4) . . . . ?
O3A Al1 O1A C36A -56(4) . . . . ?
O4A Al1 O2A C40A -85(3) . . . . ?
O3A Al1 O2A C40A 37(3) . . . . ?
O1A Al1 O2A C40A 154(4) . . . . ?
O4A Al1 O3A C44A -38(4) . . . . ?
O2A Al1 O3A C44A -157(3) . . . . ?
O1A Al1 O3A C44A 112(3) . . . . ?
O2A Al1 O4A C48A -103(4) . . . . ?
O3A Al1 O4A C48A 137(4) . . . . ?
O1A Al1 O4A C48A -12(5) . . . . ?
Al1 O1A C36A C39A 98(3) . . . . ?
Al1 O1A C36A C38A -151(3) . . . . ?
Al1 O1A C36A C37A -35(6) . . . . ?
O1A C36A C37A F1A 81(4) . . . . ?
C39A C36A C37A F1A -50(3) . . . . ?
C38A C36A C37A F1A -168(2) . . . . ?
O1A C36A C37A F2A -38(4) . . . . ?
C39A C36A C37A F2A -169(2) . . . . ?
C38A C36A C37A F2A 73(3) . . . . ?
O1A C36A C37A F3A -157(4) . . . . ?
C39A C36A C37A F3A 72(2) . . . . ?
C38A C36A C37A F3A -47(2) . . . . ?
O1A C36A C38A F5A -140(2) . . . . ?
C39A C36A C38A F5A -38(3) . . . . ?
C37A C36A C38A F5A 78(2) . . . . ?
O1A C36A C38A F6A -12(3) . . . . ?
C39A C36A C38A F6A 90(3) . . . . ?
C37A C36A C38A F6A -153(2) . . . . ?
O1A C36A C38A F4A 99(3) . . . . ?
C39A C36A C38A F4A -159(2) . . . . ?
C37A C36A C38A F4A -42(3) . . . . ?
O1A C36A C39A F9A -69(3) . . . . ?
C38A C36A C39A F9A -163(2) . . . . ?
C37A C36A C39A F9A 81(2) . . . . ?
O1A C36A C39A F2AA 53(3) . . . . ?
C38A C36A C39A F2AA -42(3) . . . . ?
C37A C36A C39A F2AA -158(2) . . . . ?
O1A C36A C39A F7A 170(2) . . . . ?
C38A C36A C39A F7A 75(2) . . . . ?
C37A C36A C39A F7A -41(2) . . . . ?
Al1 O2A C40A C41A -61(3) . . . . ?
Al1 O2A C40A C42A 62(3) . . . . ?
Al1 O2A C40A C43A 179(3) . . . . ?
O2A C40A C41A F11A -34(2) . . . . ?
C42A C40A C41A F11A -154.7(18) . . . . ?
C43A C40A C41A F11A 81(2) . . . . ?
O2A C40A C41A F12A -162.7(17) . . . . ?
C42A C40A C41A F12A 77(2) . . . . ?
C43A C40A C41A F12A -48(2) . . . . ?
O2A C40A C41A F10A 82.7(18) . . . . ?
C42A C40A C41A F10A -38(2) . . . . ?
C43A C40A C41A F10A -162.1(15) . . . . ?
O2A C40A C42A F13A -46.6(19) . . . . ?
C41A C40A C42A F13A 74(2) . . . . ?
C43A C40A C42A F13A -160.2(15) . . . . ?
O2A C40A C42A F14A -169.8(15) . . . . ?
C41A C40A C42A F14A -49(2) . . . . ?
C43A C40A C42A F14A 76.7(18) . . . . ?
O2A C40A C42A F15A 73.9(18) . . . . ?
C41A C40A C42A F15A -165.1(15) . . . . ?
C43A C40A C42A F15A -40(2) . . . . ?
O2A C40A C43A F16A -162.7(17) . . . . ?
C41A C40A C43A F16A 79(2) . . . . ?
C42A C40A C43A F16A -46(2) . . . . ?
O2A C40A C43A F17A 77.3(18) . . . . ?
C41A C40A C43A F17A -41(2) . . . . ?
C42A C40A C43A F17A -166.4(16) . . . . ?
O2A C40A C43A F18A -40.3(19) . . . . ?
C41A C40A C43A F18A -158.6(16) . . . . ?
C42A C40A C43A F18A 76(2) . . . . ?
Al1 O3A C44A C47A 177(3) . . . . ?
Al1 O3A C44A C45A 79(4) . . . . ?
Al1 O3A C44A C46A -53(4) . . . . ?
O3A C44A C45A F20A -83(2) . . . . ?
C47A C44A C45A F20A 168.8(16) . . . . ?
C46A C44A C45A F20A 48(2) . . . . ?
O3A C44A C45A F19A 151(2) . . . . ?
C47A C44A C45A F19A 43(3) . . . . ?
C46A C44A C45A F19A -78(3) . . . . ?
O3A C44A C45A F21A 32(2) . . . . ?
C47A C44A C45A F21A -75.8(17) . . . . ?
C46A C44A C45A F21A 163.0(16) . . . . ?
O3A C44A C46A F23A -75(2) . . . . ?
C47A C44A C46A F23A 50(2) . . . . ?
C45A C44A C46A F23A 159.6(16) . . . . ?
O3A C44A C46A F22A 166.1(17) . . . . ?
C47A C44A C46A F22A -69(2) . . . . ?
C45A C44A C46A F22A 40(2) . . . . ?
O3A C44A C46A F24A 49(2) . . . . ?
C47A C44A C46A F24A 174.0(17) . . . . ?
C45A C44A C46A F24A -77(2) . . . . ?
O3A C44A C47A F25A 170(2) . . . . ?
C45A C44A C47A F25A -83(2) . . . . ?
C46A C44A C47A F25A 40(3) . . . . ?
O3A C44A C47A F27A 38(3) . . . . ?
C45A C44A C47A F27A 144.5(17) . . . . ?
C46A C44A C47A F27A -92(2) . . . . ?
O3A C44A C47A F26A -70(2) . . . . ?
C45A C44A C47A F26A 36.7(19) . . . . ?
C46A C44A C47A F26A 160.0(17) . . . . ?
Al1 O4A C48A C49A -94(5) . . . . ?
Al1 O4A C48A C51A 33(5) . . . . ?
Al1 O4A C48A C50A 146(4) . . . . ?
O4A C48A C49A F30A -75(3) . . . . ?
C51A C48A C49A F30A 153.3(18) . . . . ?
C50A C48A C49A F30A 34(3) . . . . ?
O4A C48A C49A F28A 153(3) . . . . ?
C51A C48A C49A F28A 22(2) . . . . ?
C50A C48A C49A F28A -98(2) . . . . ?
O4A C48A C49A F29A 43(3) . . . . ?
C51A C48A C49A F29A -88.4(19) . . . . ?
C50A C48A C49A F29A 152.3(18) . . . . ?
O4A C48A C50A F33A 29(2) . . . . ?
C49A C48A C50A F33A -95(2) . . . . ?
C51A C48A C50A F33A 147.5(19) . . . . ?
O4A C48A C50A F32A 155(3) . . . . ?
C49A C48A C50A F32A 31(3) . . . . ?
C51A C48A C50A F32A -87(3) . . . . ?
O4A C48A C50A F31A -88(2) . . . . ?
C49A C48A C50A F31A 148.3(19) . . . . ?
C51A C48A C50A F31A 31(2) . . . . ?
O4A C48A C51A F34A 20(3) . . . . ?
C49A C48A C51A F34A 153(2) . . . . ?
C50A C48A C51A F34A -84(2) . . . . ?
O4A C48A C51A F36A 151(2) . . . . ?
C49A C48A C51A F36A -75(2) . . . . ?
C50A C48A C51A F36A 47(2) . . . . ?
O4A C48A C51A F35A -95(2) . . . . ?
C49A C48A C51A F35A 39(2) . . . . ?
C50A C48A C51A F35A 160.8(19) . . . . ?
C52 C53 C54 C55 -171(7) . . . . ?
C53 C54 C55 C56 164(5) . . . . ?
C54 C55 C56 C57 -154(6) . . . . ?
C52A C53A C54A C55A 106(3) . . . . ?
C53A C54A C55A C56A 120(8) . . . . ?
C54A C55A C56A C57A 154(7) . . . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_090hdjh17_a
_database_code_depnum_ccdc_archive 'CCDC 1981266'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H47 N4 Si, C16 Al F36 O4'
_chemical_formula_sum            'C47 H47 Al F36 N4 O4 Si'
_chemical_formula_weight         1470.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.99300(10)
_cell_length_b                   19.5525(2)
_cell_length_c                   21.6682(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.0120(10)
_cell_angle_gamma                90
_cell_volume                     5870.51(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24648
_cell_measurement_theta_min      3.0400
_cell_measurement_theta_max      76.1270

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.995
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            69419
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.058
_diffrn_reflns_theta_max         76.249
_diffrn_reflns_theta_full        67.684
_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             12227
_reflns_number_gt                10140
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1604P)²+10.9465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12227
_refine_ls_number_parameters     892
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2547
_refine_ls_wR_factor_gt          0.2387
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.30705(6) 0.74563(4) 0.65164(4) 0.01517(19) Uani 1 1 d . . . . .
Al1 Al 0.84065(6) 0.75334(4) 0.53441(4) 0.0127(2) Uani 1 1 d . . . . .
F16 F 0.56175(18) 0.75740(14) 0.39970(10) 0.0406(6) Uani 1 1 d . . . . .
F12 F 0.66834(18) 0.74066(15) 0.61673(10) 0.0433(6) Uani 1 1 d . . . . .
F14 F 0.64331(19) 0.62732(12) 0.54445(12) 0.0433(6) Uani 1 1 d . . . . .
F11 F 0.51753(17) 0.72823(16) 0.58128(11) 0.0431(6) Uani 1 1 d . . . . .
F18 F 0.46827(15) 0.78234(15) 0.46664(11) 0.0426(6) Uani 1 1 d . . . . .
F17 F 0.58777(18) 0.84777(13) 0.45498(13) 0.0436(6) Uani 1 1 d . . . . .
O2 O 0.71916(16) 0.76050(12) 0.50319(12) 0.0248(5) Uani 1 1 d . . . . .
O3 O 0.85621(17) 0.67456(12) 0.56963(11) 0.0258(5) Uani 1 1 d . . . . .
O4 O 0.87230(18) 0.81566(12) 0.58955(11) 0.0285(5) Uani 1 1 d . . . . .
F15 F 0.6618(2) 0.64367(13) 0.44928(12) 0.0451(6) Uani 1 1 d . . . . .
O1 O 0.90710(18) 0.76520(14) 0.47415(11) 0.0280(5) Uani 1 1 d . . . . .
F10 F 0.58504(17) 0.82609(13) 0.57784(12) 0.0426(6) Uani 1 1 d . . . . .
F13 F 0.51994(18) 0.64849(14) 0.47682(13) 0.0474(6) Uani 1 1 d . . . . .
N1 N 0.38444(16) 0.67689(11) 0.67702(10) 0.0120(4) Uani 1 1 d . . . . .
N2 N 0.38252(17) 0.81429(12) 0.68054(10) 0.0129(4) Uani 1 1 d . . . . .
N3 N 0.52791(18) 0.62443(12) 0.72436(12) 0.0174(5) Uani 1 1 d . . . . .
N4 N 0.52164(19) 0.86626(13) 0.73594(12) 0.0191(5) Uani 1 1 d . . . . .
F5 F 1.0343(2) 0.77610(18) 0.34529(13) 0.0571(8) Uani 1 1 d . . . . .
F22 F 1.0781(2) 0.62352(16) 0.65586(16) 0.0602(8) Uani 1 1 d . . . . .
F9 F 0.7529(2) 0.7431(2) 0.36709(13) 0.0640(10) Uani 1 1 d . . . . .
F3 F 0.8643(3) 0.64301(15) 0.42470(14) 0.0604(8) Uani 1 1 d . . . . .
F4 F 1.0812(2) 0.7840(2) 0.44367(15) 0.0699(10) Uani 1 1 d . . . . .
F23 F 1.04244(19) 0.70326(17) 0.58889(17) 0.0619(9) Uani 1 1 d . . . . .
F8 F 0.7982(2) 0.84421(18) 0.39477(16) 0.0651(9) Uani 1 1 d . . . . .
F1 F 1.0160(3) 0.65796(18) 0.42226(17) 0.0704(10) Uani 1 1 d . . . . .
F2 F 0.9148(3) 0.66641(18) 0.33869(14) 0.0734(11) Uani 1 1 d . . . . .
F6 F 0.9919(3) 0.86234(16) 0.39671(18) 0.0714(10) Uani 1 1 d . . . . .
C27 C 0.47582(19) 0.68169(14) 0.70990(12) 0.0123(5) Uani 1 1 d . . . . .
F7 F 0.8451(2) 0.7983(2) 0.31383(13) 0.0774(12) Uani 1 1 d . . . . .
F19 F 0.8558(3) 0.54542(15) 0.53933(17) 0.0714(10) Uani 1 1 d . . . . .
C28 C 0.5158(2) 0.74532(14) 0.72806(13) 0.0141(5) Uani 1 1 d . . . . .
H28 H 0.5785 0.7451 0.7515 0.017 Uiso 1 1 calc R U . . .
C29 C 0.4727(2) 0.80940(14) 0.71514(12) 0.0128(5) Uani 1 1 d . . . . .
C2 C 0.3018(2) 0.59136(14) 0.73415(13) 0.0148(5) Uani 1 1 d . . . . .
C1 C 0.33009(19) 0.61260(13) 0.67725(13) 0.0131(5) Uani 1 1 d . . . . .
F31 F 0.8237(3) 0.99342(14) 0.5913(2) 0.0771(11) Uani 1 1 d . . . . .
C14 C 0.3084(2) 0.91484(15) 0.62285(13) 0.0168(5) Uani 1 1 d . . . . .
C18 C 0.2884(2) 0.89758(14) 0.73287(13) 0.0174(5) Uani 1 1 d . . . . .
F30 F 1.0085(4) 0.9695(2) 0.5865(3) 0.0520(13) Uani 0.6 1 d D . P A 1
F35 F 0.9210(5) 0.9495(2) 0.6988(3) 0.0522(14) Uani 0.6 1 d D U P B 1
C6 C 0.3023(2) 0.57693(14) 0.62133(13) 0.0156(5) Uani 1 1 d . . . . .
C13 C 0.3267(2) 0.87774(13) 0.67899(13) 0.0142(5) Uani 1 1 d . . . . .
F21 F 1.0021(3) 0.5794(2) 0.5381(2) 0.0810(8) Uani 1 1 d . . . . .
F20 F 0.9623(3) 0.5164(2) 0.6161(2) 0.0810(8) Uani 1 1 d . . . . .
C10 C 0.3230(2) 0.63134(15) 0.79462(13) 0.0191(6) Uani 1 1 d . . . . .
H10 H 0.3594 0.6736 0.7863 0.023 Uiso 1 1 calc R U . . .
F33 F 0.7566(3) 0.91202(16) 0.53406(19) 0.0861(13) Uani 1 1 d . U . . .
C4 C 0.2190(2) 0.49564(15) 0.67907(15) 0.0215(6) Uani 1 1 d . . . . .
H4 H 0.1814 0.4553 0.6796 0.026 Uiso 1 1 calc R U . . .
F32 F 0.7397(2) 0.9160(2) 0.6285(2) 0.0890(14) Uani 1 1 d . . . . .
F25 F 0.9186(3) 0.5946(3) 0.71534(19) 0.0567(12) Uani 0.7 1 d D U P C 1
C5 C 0.2460(2) 0.51856(15) 0.62368(14) 0.0200(6) Uani 1 1 d . . . . .
H5 H 0.2257 0.4939 0.5864 0.024 Uiso 1 1 calc R U . . .
F24 F 0.9985(3) 0.71333(19) 0.67939(18) 0.0903(15) Uani 1 1 d . . . . .
C3 C 0.2467(2) 0.53144(15) 0.73371(14) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.2280 0.5151 0.7716 0.023 Uiso 1 1 calc R U . . .
F27 F 0.8220(4) 0.6772(3) 0.68635(19) 0.0636(16) Uani 0.7 1 d D . P C 1
C17 C 0.2335(2) 0.95742(15) 0.72979(15) 0.0222(6) Uani 1 1 d . . . . .
H17 H 0.2085 0.9728 0.7659 0.027 Uiso 1 1 calc R U . . .
C31 C 0.5218(2) 0.92876(15) 0.69864(15) 0.0236(6) Uani 1 1 d . . . . .
H31A H 0.4990 0.9182 0.6548 0.035 Uiso 1 1 calc R U . . .
H31B H 0.5875 0.9472 0.7025 0.035 Uiso 1 1 calc R U . . .
H31C H 0.4789 0.9627 0.7137 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3311(2) 0.59868(16) 0.55891(14) 0.0219(6) Uani 1 1 d . . . . .
H7 H 0.3813 0.6352 0.5669 0.026 Uiso 1 1 calc R U . . .
C32 C 0.9170(2) 0.75674(17) 0.41433(14) 0.0223(6) Uani 1 1 d . . . . .
C40 C 0.9123(2) 0.63350(17) 0.60946(15) 0.0255(7) Uani 1 1 d . . . . .
C15 C 0.2517(2) 0.97347(15) 0.62229(15) 0.0225(6) Uani 1 1 d . . . . .
H15 H 0.2382 0.9993 0.5850 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3005(2) 0.85648(16) 0.79295(14) 0.0225(6) Uani 1 1 d . . . . .
H19 H 0.3340 0.8128 0.7853 0.027 Uiso 1 1 calc R U . . .
C44 C 0.8935(2) 0.88080(17) 0.60514(16) 0.0265(7) Uani 1 1 d . . . . .
C16 C 0.2148(2) 0.99475(15) 0.67515(16) 0.0244(6) Uani 1 1 d . . . . .
H16 H 0.1767 1.0350 0.6739 0.029 Uiso 1 1 calc R U . . .
C36 C 0.6280(2) 0.74255(16) 0.50653(14) 0.0199(6) Uani 1 1 d . . . . .
C22 C 0.3468(2) 0.89304(16) 0.56350(14) 0.0213(6) Uani 1 1 d . . . . .
H22 H 0.3943 0.8553 0.5745 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5287(2) 0.56826(16) 0.67951(16) 0.0244(6) Uani 1 1 d . . . . .
H25A H 0.4925 0.5293 0.6929 0.037 Uiso 1 1 calc R U . . .
H25B H 0.5954 0.5544 0.6774 0.037 Uiso 1 1 calc R U . . .
H25C H 0.4986 0.5836 0.6383 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3848(3) 0.59044(17) 0.84542(14) 0.0265(7) Uani 1 1 d . . . . .
H11A H 0.3512 0.5480 0.8534 0.040 Uiso 1 1 calc R U . . .
H11B H 0.3959 0.6177 0.8837 0.040 Uiso 1 1 calc R U . . .
H11C H 0.4468 0.5794 0.8317 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6129(2) 0.62667(18) 0.77199(16) 0.0274(7) Uani 1 1 d . . . . .
H26A H 0.6678 0.6451 0.7538 0.041 Uiso 1 1 calc R U . . .
H26B H 0.6283 0.5804 0.7876 0.041 Uiso 1 1 calc R U . . .
H26C H 0.5997 0.6560 0.8065 0.041 Uiso 1 1 calc R U . . .
F29 F 1.0376(3) 0.8667(2) 0.5611(3) 0.0584(15) Uani 0.6 1 d D U P A 1
F28 F 0.9251(4) 0.9246(2) 0.5058(2) 0.0571(14) Uani 0.6 1 d D . P A 1
F26 F 0.7868(3) 0.5765(3) 0.6501(3) 0.077(2) Uani 0.7 1 d D . P C 1
C37 C 0.5988(3) 0.7592(2) 0.57193(17) 0.0309(8) Uani 1 1 d . . . . .
C30 C 0.6046(3) 0.86064(18) 0.78492(17) 0.0299(7) Uani 1 1 d . . . . .
H30A H 0.5918 0.8254 0.8149 0.045 Uiso 1 1 calc R U . . .
H30B H 0.6155 0.9047 0.8064 0.045 Uiso 1 1 calc R U . . .
H30C H 0.6621 0.8481 0.7663 0.045 Uiso 1 1 calc R U . . .
F36 F 0.8551(5) 0.8515(4) 0.7057(2) 0.081(2) Uani 0.6 1 d D . P B 1
C9 C 0.3740(3) 0.53930(19) 0.52574(17) 0.0309(7) Uani 1 1 d . . . . .
H9A H 0.4307 0.5213 0.5525 0.046 Uiso 1 1 calc R U . . .
H9B H 0.3932 0.5556 0.4865 0.046 Uiso 1 1 calc R U . . .
H9C H 0.3257 0.5030 0.5171 0.046 Uiso 1 1 calc R U . . .
F34 F 1.0052(4) 0.8584(3) 0.6953(3) 0.0677(17) Uani 0.6 1 d D U P B 1
C24 C 0.2649(3) 0.8652(2) 0.51585(15) 0.0319(7) Uani 1 1 d . . . . .
H24A H 0.2334 0.8270 0.5342 0.048 Uiso 1 1 calc R U . . .
H24B H 0.2913 0.8493 0.4788 0.048 Uiso 1 1 calc R U . . .
H24C H 0.2176 0.9015 0.5040 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2441(3) 0.6286(2) 0.51596(16) 0.0338(8) Uani 1 1 d . . . . .
H8A H 0.1951 0.5930 0.5060 0.051 Uiso 1 1 calc R U . . .
H8B H 0.2653 0.6452 0.4774 0.051 Uiso 1 1 calc R U . . .
H8C H 0.2166 0.6666 0.5372 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2287(3) 0.6531(2) 0.81726(18) 0.0339(8) Uani 1 1 d . . . . .
H12A H 0.1908 0.6810 0.7852 0.051 Uiso 1 1 calc R U . . .
H12B H 0.2434 0.6798 0.8557 0.051 Uiso 1 1 calc R U . . .
H12C H 0.1917 0.6123 0.8254 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6129(3) 0.66419(19) 0.49350(17) 0.0301(7) Uani 1 1 d . . . . .
C39 C 0.5603(2) 0.7833(2) 0.45654(16) 0.0292(7) Uani 1 1 d . . . . .
C20 C 0.3624(3) 0.8946(2) 0.84596(16) 0.0354(8) Uani 1 1 d . . . . .
H20A H 0.4255 0.9052 0.8335 0.053 Uiso 1 1 calc R U . . .
H20B H 0.3712 0.8658 0.8833 0.053 Uiso 1 1 calc R U . . .
H20C H 0.3300 0.9372 0.8549 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3991(3) 0.9515(2) 0.53480(17) 0.0320(8) Uani 1 1 d . . . . .
H23A H 0.3526 0.9874 0.5200 0.048 Uiso 1 1 calc R U . . .
H23B H 0.4291 0.9339 0.4997 0.048 Uiso 1 1 calc R U . . .
H23C H 0.4490 0.9705 0.5664 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2023(3) 0.8386(2) 0.8124(2) 0.0373(8) Uani 1 1 d . . . . .
H21A H 0.1700 0.8807 0.8229 0.056 Uiso 1 1 calc R U . . .
H21B H 0.2118 0.8084 0.8489 0.056 Uiso 1 1 calc R U . . .
H21C H 0.1624 0.8153 0.7780 0.056 Uiso 1 1 calc R U . . .
C33 C 0.9283(4) 0.6794(2) 0.3993(2) 0.0468(11) Uani 1 1 d . . . . .
C35 C 0.8275(3) 0.7862(3) 0.37131(19) 0.0452(10) Uani 1 1 d . . . . .
C34 C 1.0078(3) 0.7951(3) 0.3995(2) 0.0428(10) Uani 1 1 d . . . . .
C47 C 0.8038(4) 0.9273(2) 0.5882(3) 0.0521(12) Uani 1 1 d . . . . .
C42 C 1.0113(4) 0.6683(3) 0.6336(3) 0.0523(12) Uani 1 1 d . . . . .
C46 C 0.9185(5) 0.8859(3) 0.6769(3) 0.0401(17) Uani 0.6 1 d D U P B 1
C41 C 0.9320(4) 0.5667(3) 0.5758(3) 0.0603(14) Uani 1 1 d . . . . .
C45 C 0.9681(5) 0.9128(3) 0.5629(3) 0.0398(16) Uani 0.6 1 d D . P A 1
C43 C 0.8611(4) 0.6206(3) 0.6661(3) 0.060(2) Uani 0.7 1 d D . P C 1
F36A F 0.8980(7) 0.8478(6) 0.7064(6) 0.066(3) Uiso 0.4 1 d D . P B 2
F34A F 1.0343(6) 0.8625(5) 0.6736(5) 0.067(3) Uiso 0.4 1 d D . P B 2
F35A F 0.9509(9) 0.9498(5) 0.6931(7) 0.085(5) Uiso 0.4 1 d D . P B 2
C46A C 0.9451(8) 0.8867(6) 0.6699(6) 0.054(4) Uiso 0.4 1 d D . P B 2
F29A F 1.0540(10) 0.8540(6) 0.5933(6) 0.107(5) Uiso 0.4 1 d D . P B 2
F28A F 0.9688(9) 0.9126(6) 0.5215(5) 0.086(4) Uiso 0.4 1 d D . P B 2
F30A F 1.0184(10) 0.9583(5) 0.6106(5) 0.080(4) Uiso 0.4 1 d D . P B 2
C45A C 0.9853(9) 0.9014(6) 0.5826(5) 0.051(4) Uiso 0.4 1 d D . P B 2
F26A F 0.7953(12) 0.5532(8) 0.6283(7) 0.085(5) Uiso 0.3 1 d D U P C 2
F27A F 0.8104(14) 0.6476(7) 0.6803(9) 0.088(6) Uiso 0.3 1 d D U P C 2
F25A F 0.9179(12) 0.5687(9) 0.6996(9) 0.099(7) Uiso 0.3 1 d D U P C 2
C43A C 0.8591(12) 0.5995(8) 0.6542(8) 0.108(8) Uiso 0.3 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.765(2) . ?
Si1 N2 1.768(2) . ?
Al1 O3 1.719(2) . ?
Al1 O4 1.721(2) . ?
Al1 O1 1.721(2) . ?
Al1 O2 1.745(2) . ?
F16 C39 1.334(4) . ?
F12 C37 1.325(4) . ?
F14 C38 1.337(4) . ?
F11 C37 1.329(4) . ?
F18 C39 1.337(4) . ?
F17 C39 1.319(5) . ?
O2 C36 1.335(4) . ?
O3 C40 1.348(4) . ?
O4 C44 1.340(4) . ?
F15 C38 1.316(4) . ?
O1 C32 1.333(4) . ?
F10 C37 1.331(5) . ?
F13 C38 1.336(4) . ?
N1 C27 1.378(3) . ?
N1 C1 1.470(3) . ?
N2 C29 1.378(4) . ?
N2 C13 1.464(3) . ?
N3 C27 1.349(4) . ?
N3 C26 1.463(4) . ?
N3 C25 1.468(4) . ?
N4 C29 1.350(4) . ?
N4 C30 1.464(4) . ?
N4 C31 1.465(4) . ?
F5 C34 1.333(5) . ?
F22 C42 1.322(5) . ?
F9 C35 1.334(6) . ?
F3 C33 1.322(5) . ?
F4 C34 1.321(6) . ?
F23 C42 1.309(6) . ?
F8 C35 1.331(6) . ?
F1 C33 1.326(7) . ?
F2 C33 1.326(5) . ?
F6 C34 1.333(6) . ?
C27 C28 1.398(4) . ?
F7 C35 1.324(5) . ?
F19 C41 1.303(6) . ?
C28 C29 1.402(4) . ?
C2 C3 1.402(4) . ?
C2 C1 1.409(4) . ?
C2 C10 1.519(4) . ?
C1 C6 1.405(4) . ?
F31 C47 1.323(5) . ?
C14 C15 1.393(4) . ?
C14 C13 1.409(4) . ?
C14 C22 1.522(4) . ?
C18 C17 1.396(4) . ?
C18 C13 1.406(4) . ?
C18 C19 1.519(4) . ?
F30 C45 1.316(6) . ?
F35 C46 1.331(5) . ?
C6 C5 1.392(4) . ?
C6 C7 1.525(4) . ?
F21 C41 1.385(8) . ?
F20 C41 1.344(7) . ?
C10 C11 1.527(4) . ?
C10 C12 1.530(5) . ?
F33 C47 1.299(6) . ?
C4 C5 1.382(4) . ?
C4 C3 1.383(4) . ?
F32 C47 1.355(7) . ?
F25 C43 1.343(5) . ?
F24 C42 1.357(7) . ?
F27 C43 1.336(6) . ?
C17 C16 1.384(5) . ?
C7 C9 1.532(4) . ?
C7 C8 1.541(5) . ?
C32 C34 1.548(5) . ?
C32 C33 1.560(6) . ?
C32 C35 1.563(5) . ?
C40 C43A 1.463(18) . ?
C40 C43 1.527(6) . ?
C40 C41 1.540(6) . ?
C40 C42 1.565(6) . ?
C15 C16 1.384(5) . ?
C19 C20 1.532(5) . ?
C19 C21 1.532(5) . ?
C44 C46A 1.490(13) . ?
C44 C45A 1.492(13) . ?
C44 C46 1.548(7) . ?
C44 C47 1.551(6) . ?
C44 C45 1.606(8) . ?
C36 C39 1.555(4) . ?
C36 C37 1.562(5) . ?
C36 C38 1.567(5) . ?
C22 C24 1.532(5) . ?
C22 C23 1.534(4) . ?
F29 C45 1.331(6) . ?
F28 C45 1.319(6) . ?
F26 C43 1.359(6) . ?
F36 C46 1.334(7) . ?
F34 C46 1.337(6) . ?
F36A C46A 1.335(8) . ?
F34A C46A 1.327(8) . ?
F35A C46A 1.331(8) . ?
F29A C45A 1.332(8) . ?
F28A C45A 1.330(7) . ?
F30A C45A 1.320(8) . ?
F26A C43A 1.338(8) . ?
F27A C43A 1.332(8) . ?
F25A C43A 1.334(8) . ?

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 Si1 N2 99.07(11) . . ?
O3 Al1 O4 108.77(12) . . ?
O3 Al1 O1 114.15(13) . . ?
O4 Al1 O1 108.51(13) . . ?
O3 Al1 O2 107.46(12) . . ?
O4 Al1 O2 110.78(13) . . ?
O1 Al1 O2 107.17(12) . . ?
C36 O2 Al1 147.6(2) . . ?
C40 O3 Al1 147.6(2) . . ?
C44 O4 Al1 151.0(2) . . ?
C32 O1 Al1 149.5(2) . . ?
C27 N1 C1 120.0(2) . . ?
C27 N1 Si1 126.46(19) . . ?
C1 N1 Si1 110.93(17) . . ?
C29 N2 C13 121.1(2) . . ?
C29 N2 Si1 126.61(19) . . ?
C13 N2 Si1 110.18(17) . . ?
C27 N3 C26 119.9(2) . . ?
C27 N3 C25 121.4(2) . . ?
C26 N3 C25 114.2(2) . . ?
C29 N4 C30 119.6(2) . . ?
C29 N4 C31 122.8(2) . . ?
C30 N4 C31 113.6(2) . . ?
N3 C27 N1 119.8(2) . . ?
N3 C27 C28 119.4(2) . . ?
N1 C27 C28 120.8(2) . . ?
C27 C28 C29 126.5(3) . . ?
N4 C29 N2 120.5(2) . . ?
N4 C29 C28 119.0(2) . . ?
N2 C29 C28 120.4(2) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C10 118.5(2) . . ?
C1 C2 C10 123.9(2) . . ?
C6 C1 C2 122.0(2) . . ?
C6 C1 N1 120.2(2) . . ?
C2 C1 N1 117.6(2) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C22 119.4(3) . . ?
C13 C14 C22 122.8(3) . . ?
C17 C18 C13 117.5(3) . . ?
C17 C18 C19 118.7(3) . . ?
C13 C18 C19 123.8(3) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 118.8(3) . . ?
C1 C6 C7 123.4(2) . . ?
C18 C13 C14 122.0(3) . . ?
C18 C13 N2 118.6(2) . . ?
C14 C13 N2 119.2(2) . . ?
C2 C10 C11 112.0(2) . . ?
C2 C10 C12 110.2(3) . . ?
C11 C10 C12 109.9(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C3 C2 121.1(3) . . ?
C16 C17 C18 121.3(3) . . ?
C6 C7 C9 112.0(3) . . ?
C6 C7 C8 111.0(3) . . ?
C9 C7 C8 109.4(3) . . ?
O1 C32 C34 109.9(3) . . ?
O1 C32 C33 110.5(3) . . ?
C34 C32 C33 108.5(3) . . ?
O1 C32 C35 110.6(3) . . ?
C34 C32 C35 108.1(3) . . ?
C33 C32 C35 109.2(3) . . ?
O3 C40 C43A 113.0(7) . . ?
O3 C40 C43 108.5(3) . . ?
O3 C40 C41 109.2(3) . . ?
C43A C40 C41 94.0(7) . . ?
C43 C40 C41 112.0(4) . . ?
O3 C40 C42 111.4(3) . . ?
C43A C40 C42 119.0(7) . . ?
C43 C40 C42 107.2(4) . . ?
C41 C40 C42 108.6(4) . . ?
C16 C15 C14 121.2(3) . . ?
C18 C19 C20 111.7(3) . . ?
C18 C19 C21 111.1(3) . . ?
C20 C19 C21 109.8(3) . . ?
O4 C44 C46A 111.8(5) . . ?
O4 C44 C45A 110.2(5) . . ?
C46A C44 C45A 87.8(6) . . ?
O4 C44 C46 109.0(3) . . ?
O4 C44 C47 110.7(3) . . ?
C46A C44 C47 116.5(5) . . ?
C45A C44 C47 118.0(5) . . ?
C46 C44 C47 105.2(4) . . ?
O4 C44 C45 111.4(3) . . ?
C46 C44 C45 118.2(4) . . ?
C47 C44 C45 101.9(4) . . ?
C15 C16 C17 120.1(3) . . ?
O2 C36 C39 108.7(3) . . ?
O2 C36 C37 111.5(3) . . ?
C39 C36 C37 108.4(3) . . ?
O2 C36 C38 110.7(3) . . ?
C39 C36 C38 108.8(3) . . ?
C37 C36 C38 108.7(3) . . ?
C14 C22 C24 110.5(3) . . ?
C14 C22 C23 112.2(3) . . ?
C24 C22 C23 110.2(3) . . ?
F12 C37 F11 108.7(3) . . ?
F12 C37 F10 107.4(3) . . ?
F11 C37 F10 107.1(3) . . ?
F12 C37 C36 110.5(3) . . ?
F11 C37 C36 112.4(3) . . ?
F10 C37 C36 110.6(3) . . ?
F15 C38 F13 108.6(3) . . ?
F15 C38 F14 107.4(3) . . ?
F13 C38 F14 106.6(3) . . ?
F15 C38 C36 111.0(3) . . ?
F13 C38 C36 112.0(3) . . ?
F14 C38 C36 111.0(3) . . ?
F17 C39 F16 107.3(3) . . ?
F17 C39 F18 108.0(3) . . ?
F16 C39 F18 106.5(3) . . ?
F17 C39 C36 110.9(3) . . ?
F16 C39 C36 111.3(3) . . ?
F18 C39 C36 112.7(3) . . ?
F3 C33 F2 107.3(4) . . ?
F3 C33 F1 108.7(4) . . ?
F2 C33 F1 107.9(4) . . ?
F3 C33 C32 109.9(4) . . ?
F2 C33 C32 112.8(4) . . ?
F1 C33 C32 110.1(4) . . ?
F7 C35 F8 108.4(4) . . ?
F7 C35 F9 107.1(4) . . ?
F8 C35 F9 106.6(4) . . ?
F7 C35 C32 112.8(3) . . ?
F8 C35 C32 110.5(4) . . ?
F9 C35 C32 111.2(4) . . ?
F4 C34 F6 107.7(4) . . ?
F4 C34 F5 108.0(4) . . ?
F6 C34 F5 107.5(4) . . ?
F4 C34 C32 110.3(4) . . ?
F6 C34 C32 110.5(4) . . ?
F5 C34 C32 112.6(3) . . ?
F33 C47 F31 110.2(5) . . ?
F33 C47 F32 104.2(5) . . ?
F31 C47 F32 106.2(4) . . ?
F33 C47 C44 111.8(4) . . ?
F31 C47 C44 113.8(4) . . ?
F32 C47 C44 109.9(4) . . ?
F23 C42 F22 108.9(4) . . ?
F23 C42 F24 107.0(5) . . ?
F22 C42 F24 108.7(4) . . ?
F23 C42 C40 110.5(4) . . ?
F22 C42 C40 112.5(4) . . ?
F24 C42 C40 109.0(4) . . ?
F35 C46 F36 106.8(6) . . ?
F35 C46 F34 106.9(5) . . ?
F36 C46 F34 107.0(6) . . ?
F35 C46 C44 114.2(5) . . ?
F36 C46 C44 111.5(5) . . ?
F34 C46 C44 110.1(5) . . ?
F19 C41 F20 108.6(5) . . ?
F19 C41 F21 106.6(5) . . ?
F20 C41 F21 109.2(4) . . ?
F19 C41 C40 111.9(4) . . ?
F20 C41 C40 112.0(5) . . ?
F21 C41 C40 108.4(4) . . ?
F30 C45 F28 109.3(6) . . ?
F30 C45 F29 107.8(5) . . ?
F28 C45 F29 109.2(5) . . ?
F30 C45 C44 112.7(5) . . ?
F28 C45 C44 110.8(5) . . ?
F29 C45 C44 106.8(5) . . ?
F27 C43 F25 106.3(5) . . ?
F27 C43 F26 106.0(5) . . ?
F25 C43 F26 108.4(5) . . ?
F27 C43 C40 112.7(4) . . ?
F25 C43 C40 113.9(4) . . ?
F26 C43 C40 109.1(5) . . ?
F34A C46A F35A 107.4(8) . . ?
F34A C46A F36A 107.4(8) . . ?
F35A C46A F36A 108.2(8) . . ?
F34A C46A C44 111.0(9) . . ?
F35A C46A C44 115.0(10) . . ?
F36A C46A C44 107.5(9) . . ?
F30A C45A F28A 108.7(8) . . ?
F30A C45A F29A 107.9(8) . . ?
F28A C45A F29A 108.0(8) . . ?
F30A C45A C44 109.9(10) . . ?
F28A C45A C44 109.4(10) . . ?
F29A C45A C44 112.8(10) . . ?
F27A C43A F25A 107.9(9) . . ?
F27A C43A F26A 107.8(9) . . ?
F25A C43A F26A 108.1(9) . . ?
F27A C43A C40 107.3(14) . . ?
F25A C43A C40 112.0(14) . . ?
F26A C43A C40 113.6(14) . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_331hdjh19_a
_database_code_depnum_ccdc_archive 'CCDC 1981262'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C35 H58 Ge N5'
_chemical_formula_sum            'C51 H58 Al F36 Ge N5 O4'
_chemical_formula_weight         1588.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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                   11.2303(3)
_cell_length_b                   14.7524(5)
_cell_length_c                   20.0867(5)
_cell_angle_alpha                80.757(3)
_cell_angle_beta                 87.515(2)
_cell_angle_gamma                86.337(3)
_cell_volume                     3276.07(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13639
_cell_measurement_theta_min      3.9110
_cell_measurement_theta_max      76.0010

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.139
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            35392
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         76.251
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13531
_reflns_number_gt                11489
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0751P)²+1.4284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13531
_refine_ls_number_parameters     898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ge1 Ge -0.15263(2) 0.20063(2) 0.21227(2) 0.02052(8) Uani 1 1 d . . . . .
Al1 Al 0.50337(5) 0.34056(4) 0.70902(3) 0.02108(13) Uani 1 1 d . . . . .
F1 F 0.14959(18) 0.2944(2) 0.55857(11) 0.0792(8) Uani 1 1 d . . . . .
F2 F 0.15241(16) 0.3250(2) 0.65978(11) 0.0697(7) Uani 1 1 d . . . . .
F3 F 0.2181(2) 0.19241(18) 0.63905(12) 0.0731(7) Uani 1 1 d . . . . .
F4 F 0.3592(2) 0.22162(17) 0.51548(10) 0.0647(6) Uani 1 1 d . . . . .
F5 F 0.51382(16) 0.28958(17) 0.53473(9) 0.0591(5) Uani 1 1 d . . . . .
F6 F 0.4559(2) 0.17694(14) 0.60621(10) 0.0605(5) Uani 1 1 d . . . . .
F7 F 0.4322(3) 0.45659(15) 0.56014(12) 0.0705(6) Uani 1 1 d . . . . .
F8 F 0.2419(2) 0.46717(17) 0.57818(12) 0.0763(7) Uani 1 1 d . . . . .
F9 F 0.3158(3) 0.40910(17) 0.49253(10) 0.0738(7) Uani 1 1 d . . . . .
F10 F 0.75292(19) 0.13611(11) 0.67454(11) 0.0557(5) Uani 1 1 d . . . . .
F11 F 0.76974(17) 0.21127(14) 0.57522(9) 0.0509(4) Uani 1 1 d . . . . .
F12 F 0.91716(15) 0.19630(13) 0.64089(11) 0.0549(5) Uani 1 1 d . . . . .
F13 F 0.7145(2) 0.39245(16) 0.56044(11) 0.0670(6) Uani 1 1 d . . . . .
F14 F 0.89655(17) 0.37664(14) 0.58858(12) 0.0604(5) Uani 1 1 d . . . . .
F15 F 0.7710(2) 0.45929(12) 0.63959(13) 0.0653(6) Uani 1 1 d . . . . .
F16 F 0.92524(15) 0.3232(2) 0.72435(12) 0.0714(7) Uani 1 1 d . . . . .
F17 F 0.75517(16) 0.36284(15) 0.76590(10) 0.0560(5) Uani 1 1 d . . . . .
F18 F 0.8102(2) 0.22072(18) 0.77325(11) 0.0720(6) Uani 1 1 d . . . . .
F19 F 0.5845(2) 0.61122(13) 0.64037(11) 0.0666(6) Uani 1 1 d . . . . .
F20 F 0.67841(16) 0.59485(15) 0.73352(13) 0.0635(6) Uani 1 1 d . . . . .
F21 F 0.5274(2) 0.69327(13) 0.71667(14) 0.0705(6) Uani 1 1 d . . . . .
F22 F 0.60041(18) 0.46677(15) 0.83392(9) 0.0556(5) Uani 1 1 d . . . . .
F23 F 0.50452(17) 0.59571(15) 0.84071(11) 0.0579(5) Uani 1 1 d . . . . .
F24 F 0.4102(2) 0.47067(16) 0.84813(10) 0.0617(5) Uani 1 1 d . . . . .
F25 F 0.3445(2) 0.60127(16) 0.65943(12) 0.0705(6) Uani 1 1 d . . . . .
F26 F 0.31266(15) 0.62528(14) 0.76144(12) 0.0584(5) Uani 1 1 d . . . . .
F27 F 0.28785(15) 0.49190(15) 0.73474(13) 0.0636(6) Uani 1 1 d . . . . .
F28 F 0.5994(2) 0.2307(2) 0.90003(11) 0.0828(8) Uani 1 1 d . . . . .
F29 F 0.4262(3) 0.2791(2) 0.93241(11) 0.0855(8) Uani 1 1 d . . . . .
F30 F 0.4712(3) 0.1344(2) 0.94498(11) 0.0913(9) Uani 1 1 d . . . . .
F31 F 0.2588(2) 0.30440(19) 0.83881(18) 0.0879(9) Uani 1 1 d . . . . .
F32 F 0.2538(2) 0.16489(18) 0.88744(12) 0.0717(7) Uani 1 1 d . . . . .
F33 F 0.2575(2) 0.1962(2) 0.77978(12) 0.0762(7) Uani 1 1 d . . . . .
F34 F 0.4220(3) 0.05028(15) 0.83736(12) 0.0705(6) Uani 1 1 d . . . . .
F35 F 0.4746(2) 0.12793(15) 0.74204(10) 0.0657(6) Uani 1 1 d . . . . .
F36 F 0.5977(2) 0.10118(19) 0.82106(15) 0.0821(7) Uani 1 1 d . . . . .
O1 O 0.38469(14) 0.32404(12) 0.66210(8) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.63240(14) 0.29579(11) 0.67387(8) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.52133(14) 0.45580(12) 0.71206(9) 0.0306(3) Uani 1 1 d . . . . .
O4 O 0.48017(16) 0.28653(13) 0.79096(8) 0.0338(4) Uani 1 1 d . . . . .
N1 N -0.08024(15) 0.30813(12) 0.15911(8) 0.0209(3) Uani 1 1 d . . . . .
N2 N -0.08905(15) 0.22223(12) 0.29723(8) 0.0211(3) Uani 1 1 d . . . . .
N3 N -0.01818(19) 0.45904(14) 0.14349(10) 0.0305(4) Uani 1 1 d . . . . .
N4 N -0.03340(19) 0.31769(14) 0.37236(10) 0.0296(4) Uani 1 1 d . . . . .
N5 N 0.00223(17) 0.11344(13) 0.19043(9) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.046158 0.146574 0.157078 0.031 Uiso 1 1 calc R U . . .
H5B H 0.047116 0.103452 0.227839 0.031 Uiso 1 1 calc R U . . .
C1 C -0.05433(19) 0.29588(14) 0.09003(10) 0.0229(4) Uani 1 1 d . . . . .
C2 C -0.1501(2) 0.28687(15) 0.04850(11) 0.0248(4) Uani 1 1 d . . . . .
C3 C -0.1229(2) 0.26095(17) -0.01480(11) 0.0311(5) Uani 1 1 d . . . . .
H3 H -0.186245 0.253669 -0.042997 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0070(2) 0.24578(18) -0.03720(12) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.009046 0.227103 -0.079959 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0864(2) 0.25788(18) 0.00296(12) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.166310 0.249014 -0.013364 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0656(2) 0.28278(15) 0.06677(11) 0.0257(4) Uani 1 1 d . . . . .
C7 C 0.1731(2) 0.29923(18) 0.10628(12) 0.0311(5) Uani 1 1 d . . . . .
H7 H 0.144406 0.308518 0.152653 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2298(2) 0.3874(2) 0.07157(14) 0.0424(6) Uani 1 1 d . . . . .
H8A H 0.264191 0.377899 0.027364 0.064 Uiso 1 1 calc R U . . .
H8B H 0.292882 0.402451 0.099542 0.064 Uiso 1 1 calc R U . . .
H8C H 0.168645 0.438212 0.065660 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2690(2) 0.2196(2) 0.11287(15) 0.0433(6) Uani 1 1 d . . . . .
H9A H 0.233533 0.162942 0.134857 0.065 Uiso 1 1 calc R U . . .
H9B H 0.333736 0.233671 0.140046 0.065 Uiso 1 1 calc R U . . .
H9C H 0.300824 0.211295 0.067905 0.065 Uiso 1 1 calc R U . . .
C10 C -0.2810(2) 0.30787(17) 0.06763(12) 0.0295(4) Uani 1 1 d . . . . .
H10 H -0.284240 0.330039 0.112212 0.035 Uiso 1 1 calc R U . . .
C11 C -0.3554(2) 0.2233(2) 0.07446(13) 0.0379(5) Uani 1 1 d . . . . .
H11A H -0.349726 0.198187 0.032048 0.057 Uiso 1 1 calc R U . . .
H11B H -0.439010 0.240918 0.084663 0.057 Uiso 1 1 calc R U . . .
H11C H -0.325127 0.176522 0.111060 0.057 Uiso 1 1 calc R U . . .
C12 C -0.3372(2) 0.38484(19) 0.01529(14) 0.0377(5) Uani 1 1 d . . . . .
H12A H -0.291461 0.439904 0.011929 0.057 Uiso 1 1 calc R U . . .
H12B H -0.419876 0.399290 0.029426 0.057 Uiso 1 1 calc R U . . .
H12C H -0.335817 0.364277 -0.028783 0.057 Uiso 1 1 calc R U . . .
C13 C -0.04426(18) 0.38003(14) 0.18621(10) 0.0221(4) Uani 1 1 d . . . . .
C14 C -0.03526(19) 0.37780(14) 0.25556(11) 0.0240(4) Uani 1 1 d . . . . .
H14 H -0.015262 0.433670 0.268962 0.029 Uiso 1 1 calc R U . . .
C15 C -0.05178(18) 0.30406(14) 0.30827(10) 0.0219(4) Uani 1 1 d . . . . .
C16 C -0.0971(2) 0.49746(17) 0.08900(12) 0.0344(5) Uani 1 1 d . . . . .
H16A H -0.152129 0.451234 0.081846 0.052 Uiso 1 1 calc R U . . .
H16B H -0.049416 0.515301 0.047478 0.052 Uiso 1 1 calc R U . . .
H16C H -0.142826 0.551659 0.101035 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0479(3) 0.52877(18) 0.16817(14) 0.0420(6) Uani 1 1 d . . . . .
H17A H -0.006395 0.564732 0.194793 0.063 Uiso 1 1 calc R U . . .
H17B H 0.081821 0.569700 0.129730 0.063 Uiso 1 1 calc R U . . .
H17C H 0.112351 0.498495 0.196501 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0347(3) 0.39450(18) 0.38433(13) 0.0377(5) Uani 1 1 d . . . . .
H18A H 0.102076 0.402046 0.351630 0.057 Uiso 1 1 calc R U . . .
H18B H 0.064772 0.381846 0.430175 0.057 Uiso 1 1 calc R U . . .
H18C H -0.017094 0.451035 0.379211 0.057 Uiso 1 1 calc R U . . .
C19 C -0.1085(3) 0.27976(18) 0.42987(12) 0.0366(5) Uani 1 1 d . . . . .
H19A H -0.177714 0.253499 0.413717 0.055 Uiso 1 1 calc R U . . .
H19B H -0.135796 0.328721 0.455581 0.055 Uiso 1 1 calc R U . . .
H19C H -0.062416 0.231557 0.458955 0.055 Uiso 1 1 calc R U . . .
C20 C -0.07264(19) 0.13811(14) 0.34478(10) 0.0226(4) Uani 1 1 d . . . . .
C21 C 0.0442(2) 0.10191(15) 0.36120(10) 0.0261(4) Uani 1 1 d . . . . .
C22 C 0.0563(2) 0.01631(17) 0.40227(11) 0.0314(5) Uani 1 1 d . . . . .
H22 H 0.133710 -0.008534 0.414809 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0424(3) -0.03339(16) 0.42522(12) 0.0364(5) Uani 1 1 d . . . . .
H23 H -0.031926 -0.092469 0.451879 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1550(3) 0.00293(17) 0.40935(12) 0.0343(5) Uani 1 1 d . . . . .
H24 H -0.221861 -0.031369 0.425811 0.041 Uiso 1 1 calc R U . . .
C25 C -0.1739(2) 0.08905(16) 0.36963(11) 0.0280(4) Uani 1 1 d . . . . .
C26 C -0.3021(2) 0.12715(18) 0.35830(13) 0.0353(5) Uani 1 1 d . . . . .
H26 H -0.299805 0.190551 0.331842 0.042 Uiso 1 1 calc R U . . .
C27 C -0.3707(3) 0.1336(3) 0.42577(17) 0.0534(8) Uani 1 1 d . . . . .
H27A H -0.377334 0.071742 0.451539 0.080 Uiso 1 1 calc R U . . .
H27B H -0.450700 0.162304 0.416767 0.080 Uiso 1 1 calc R U . . .
H27C H -0.327557 0.170922 0.451852 0.080 Uiso 1 1 calc R U . . .
C28 C -0.3706(2) 0.0682(2) 0.31802(16) 0.0438(6) Uani 1 1 d . . . . .
H28A H -0.328690 0.064909 0.274595 0.066 Uiso 1 1 calc R U . . .
H28B H -0.451357 0.096176 0.310189 0.066 Uiso 1 1 calc R U . . .
H28C H -0.375503 0.006102 0.343641 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1568(2) 0.15238(17) 0.33843(12) 0.0315(5) Uani 1 1 d . . . . .
H29 H 0.134115 0.208281 0.305283 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2525(2) 0.0946(2) 0.30496(15) 0.0422(6) Uani 1 1 d . . . . .
H30A H 0.280842 0.042169 0.337946 0.063 Uiso 1 1 calc R U . . .
H30B H 0.319516 0.132462 0.288496 0.063 Uiso 1 1 calc R U . . .
H30C H 0.218538 0.072090 0.266984 0.063 Uiso 1 1 calc R U . . .
C31 C 0.2122(3) 0.1837(2) 0.39925(15) 0.0437(6) Uani 1 1 d . . . . .
H31A H 0.153554 0.223392 0.420279 0.066 Uiso 1 1 calc R U . . .
H31B H 0.282848 0.218005 0.383879 0.066 Uiso 1 1 calc R U . . .
H31C H 0.235369 0.129739 0.432244 0.066 Uiso 1 1 calc R U . . .
C32 C -0.0120(2) 0.02095(15) 0.16967(12) 0.0304(5) Uani 1 1 d . . . . .
C33 C -0.0962(3) 0.0342(2) 0.11134(15) 0.0471(7) Uani 1 1 d . . . . .
H33A H -0.174944 0.057388 0.126359 0.071 Uiso 1 1 calc R U . . .
H33B H -0.103514 -0.024726 0.095757 0.071 Uiso 1 1 calc R U . . .
H33C H -0.064608 0.078665 0.074253 0.071 Uiso 1 1 calc R U . . .
C34 C 0.1105(3) -0.0173(2) 0.14756(18) 0.0487(7) Uani 1 1 d . . . . .
H34A H 0.144120 0.026291 0.110618 0.073 Uiso 1 1 calc R U . . .
H34B H 0.102093 -0.076239 0.132151 0.073 Uiso 1 1 calc R U . . .
H34C H 0.163725 -0.026456 0.185748 0.073 Uiso 1 1 calc R U . . .
C35 C -0.0608(3) -0.04155(17) 0.23061(14) 0.0411(6) Uani 1 1 d . . . . .
H35A H -0.006710 -0.045142 0.268050 0.062 Uiso 1 1 calc R U . . .
H35B H -0.067595 -0.103178 0.219312 0.062 Uiso 1 1 calc R U . . .
H35C H -0.139777 -0.016788 0.243911 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3401(2) 0.31836(18) 0.60179(11) 0.0297(5) Uani 1 1 d . . . . .
C37 C 0.2131(3) 0.2816(3) 0.61511(16) 0.0515(8) Uani 1 1 d . . . . .
C38 C 0.4182(3) 0.2500(2) 0.56439(14) 0.0421(6) Uani 1 1 d . . . . .
C39 C 0.3320(3) 0.4142(2) 0.55684(16) 0.0508(7) Uani 1 1 d . . . . .
C40 C 0.75132(19) 0.29815(15) 0.66548(12) 0.0257(4) Uani 1 1 d . . . . .
C41 C 0.7991(2) 0.20926(17) 0.63859(13) 0.0328(5) Uani 1 1 d . . . . .
C42 C 0.7841(3) 0.38272(19) 0.61245(16) 0.0421(6) Uani 1 1 d . . . . .
C43 C 0.8125(2) 0.3022(2) 0.73287(15) 0.0417(6) Uani 1 1 d . . . . .
C44 C 0.4882(2) 0.53175(17) 0.73850(14) 0.0330(5) Uani 1 1 d . . . . .
C45 C 0.5704(3) 0.6092(2) 0.70708(19) 0.0506(7) Uani 1 1 d . . . . .
C46 C 0.5017(3) 0.5158(2) 0.81651(16) 0.0451(6) Uani 1 1 d . . . . .
C47 C 0.3556(3) 0.5630(2) 0.72414(18) 0.0468(7) Uani 1 1 d . . . . .
C48 C 0.4391(2) 0.2127(2) 0.83185(12) 0.0372(5) Uani 1 1 d . . . . .
C49 C 0.4861(4) 0.2132(3) 0.90314(15) 0.0603(9) Uani 1 1 d . . . . .
C50 C 0.2999(3) 0.2201(3) 0.83551(18) 0.0555(8) Uani 1 1 d . . . . .
C51 C 0.4810(3) 0.1213(2) 0.80744(16) 0.0521(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N2 1.9577(17) . ?
Ge1 N1 1.9651(17) . ?
Ge1 N5 2.1681(18) . ?
Al1 O1 1.7170(17) . ?
Al1 O2 1.7242(15) . ?
Al1 O4 1.7263(18) . ?
Al1 O3 1.7357(17) . ?
F1 C37 1.348(4) . ?
F2 C37 1.325(4) . ?
F3 C37 1.324(5) . ?
F4 C38 1.343(3) . ?
F5 C38 1.327(4) . ?
F6 C38 1.315(4) . ?
F7 C39 1.331(5) . ?
F8 C39 1.337(4) . ?
F9 C39 1.327(4) . ?
F10 C41 1.320(3) . ?
F11 C41 1.324(3) . ?
F12 C41 1.329(3) . ?
F13 C42 1.316(4) . ?
F14 C42 1.334(3) . ?
F15 C42 1.328(3) . ?
F16 C43 1.320(3) . ?
F17 C43 1.317(3) . ?
F18 C43 1.339(4) . ?
F19 C45 1.338(4) . ?
F20 C45 1.336(4) . ?
F21 C45 1.342(3) . ?
F22 C46 1.313(4) . ?
F23 C46 1.348(3) . ?
F24 C46 1.340(4) . ?
F25 C47 1.339(4) . ?
F26 C47 1.331(3) . ?
F27 C47 1.319(4) . ?
F28 C49 1.312(5) . ?
F29 C49 1.346(5) . ?
F30 C49 1.335(4) . ?
F31 C50 1.310(5) . ?
F32 C50 1.324(4) . ?
F33 C50 1.341(4) . ?
F34 C51 1.323(4) . ?
F35 C51 1.306(4) . ?
F36 C51 1.356(5) . ?
O1 C36 1.348(3) . ?
O2 C40 1.341(3) . ?
O3 C44 1.340(3) . ?
O4 C48 1.348(3) . ?
N1 C13 1.358(3) . ?
N1 C1 1.443(3) . ?
N2 C15 1.357(3) . ?
N2 C20 1.446(3) . ?
N3 C13 1.372(3) . ?
N3 C16 1.458(3) . ?
N3 C17 1.465(3) . ?
N4 C15 1.361(3) . ?
N4 C19 1.458(3) . ?
N4 C18 1.463(3) . ?
N5 C32 1.509(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.401(3) . ?
C2 C10 1.528(3) . ?
C3 C4 1.375(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.395(3) . ?
C6 C7 1.526(3) . ?
C7 C9 1.535(4) . ?
C7 C8 1.537(4) . ?
C10 C11 1.531(3) . ?
C10 C12 1.541(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.406(3) . ?
C20 C25 1.416(3) . ?
C20 C21 1.417(3) . ?
C21 C22 1.395(3) . ?
C21 C29 1.524(3) . ?
C22 C23 1.389(4) . ?
C23 C24 1.372(4) . ?
C24 C25 1.397(3) . ?
C25 C26 1.524(4) . ?
C26 C28 1.539(4) . ?
C26 C27 1.543(4) . ?
C29 C30 1.529(4) . ?
C29 C31 1.542(3) . ?
C32 C35 1.514(4) . ?
C32 C33 1.518(4) . ?
C32 C34 1.528(4) . ?
C36 C39 1.550(4) . ?
C36 C37 1.555(4) . ?
C36 C38 1.557(4) . ?
C40 C41 1.553(3) . ?
C40 C43 1.555(3) . ?
C40 C42 1.557(3) . ?
C44 C45 1.552(4) . ?
C44 C47 1.555(3) . ?
C44 C46 1.559(4) . ?
C48 C51 1.546(4) . ?
C48 C49 1.549(4) . ?
C48 C50 1.559(4) . ?

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
N2 Ge1 N1 93.58(7) . . ?
N2 Ge1 N5 92.70(7) . . ?
N1 Ge1 N5 90.47(7) . . ?
O1 Al1 O2 108.96(8) . . ?
O1 Al1 O4 109.02(9) . . ?
O2 Al1 O4 110.63(9) . . ?
O1 Al1 O3 112.91(9) . . ?
O2 Al1 O3 108.03(8) . . ?
O4 Al1 O3 107.29(9) . . ?
C36 O1 Al1 149.58(15) . . ?
C40 O2 Al1 147.08(15) . . ?
C44 O3 Al1 149.07(17) . . ?
C48 O4 Al1 146.76(16) . . ?
C13 N1 C1 123.60(17) . . ?
C13 N1 Ge1 123.75(14) . . ?
C1 N1 Ge1 112.10(13) . . ?
C15 N2 C20 122.97(17) . . ?
C15 N2 Ge1 124.54(14) . . ?
C20 N2 Ge1 112.11(13) . . ?
C13 N3 C16 120.7(2) . . ?
C13 N3 C17 119.67(19) . . ?
C16 N3 C17 113.1(2) . . ?
C15 N4 C19 122.5(2) . . ?
C15 N4 C18 120.4(2) . . ?
C19 N4 C18 114.11(19) . . ?
C32 N5 Ge1 120.81(15) . . ?
C2 C1 C6 120.64(19) . . ?
C2 C1 N1 118.89(18) . . ?
C6 C1 N1 120.09(19) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C10 118.3(2) . . ?
C1 C2 C10 123.59(19) . . ?
C4 C3 C2 121.8(2) . . ?
C3 C4 C5 119.7(2) . . ?
C4 C5 C6 121.4(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 118.1(2) . . ?
C1 C6 C7 123.5(2) . . ?
C6 C7 C9 113.8(2) . . ?
C6 C7 C8 109.1(2) . . ?
C9 C7 C8 108.9(2) . . ?
C2 C10 C11 112.7(2) . . ?
C2 C10 C12 110.6(2) . . ?
C11 C10 C12 109.2(2) . . ?
N1 C13 N3 118.37(19) . . ?
N1 C13 C14 122.97(19) . . ?
N3 C13 C14 118.65(19) . . ?
C13 C14 C15 128.8(2) . . ?
N2 C15 N4 119.83(19) . . ?
N2 C15 C14 122.16(19) . . ?
N4 C15 C14 117.97(19) . . ?
C25 C20 C21 120.9(2) . . ?
C25 C20 N2 119.01(19) . . ?
C21 C20 N2 119.81(19) . . ?
C22 C21 C20 117.9(2) . . ?
C22 C21 C29 118.3(2) . . ?
C20 C21 C29 123.8(2) . . ?
C23 C22 C21 121.5(2) . . ?
C24 C23 C22 119.9(2) . . ?
C23 C24 C25 121.7(2) . . ?
C24 C25 C20 118.0(2) . . ?
C24 C25 C26 118.3(2) . . ?
C20 C25 C26 123.6(2) . . ?
C25 C26 C28 111.8(2) . . ?
C25 C26 C27 111.4(2) . . ?
C28 C26 C27 108.9(2) . . ?
C21 C29 C30 113.7(2) . . ?
C21 C29 C31 110.0(2) . . ?
C30 C29 C31 108.0(2) . . ?
N5 C32 C35 107.50(19) . . ?
N5 C32 C33 108.36(19) . . ?
C35 C32 C33 111.9(2) . . ?
N5 C32 C34 108.6(2) . . ?
C35 C32 C34 110.2(2) . . ?
C33 C32 C34 110.2(2) . . ?
O1 C36 C39 110.7(2) . . ?
O1 C36 C37 107.5(2) . . ?
C39 C36 C37 109.6(2) . . ?
O1 C36 C38 111.21(19) . . ?
C39 C36 C38 109.3(2) . . ?
C37 C36 C38 108.4(2) . . ?
F2 C37 F3 108.0(3) . . ?
F2 C37 F1 107.4(3) . . ?
F3 C37 F1 107.5(3) . . ?
F2 C37 C36 110.3(3) . . ?
F3 C37 C36 111.4(3) . . ?
F1 C37 C36 112.1(3) . . ?
F6 C38 F5 107.4(3) . . ?
F6 C38 F4 108.1(3) . . ?
F5 C38 F4 106.4(2) . . ?
F6 C38 C36 111.5(2) . . ?
F5 C38 C36 110.8(2) . . ?
F4 C38 C36 112.3(2) . . ?
F9 C39 F7 107.9(3) . . ?
F9 C39 F8 108.0(3) . . ?
F7 C39 F8 107.6(3) . . ?
F9 C39 C36 112.6(3) . . ?
F7 C39 C36 109.8(3) . . ?
F8 C39 C36 110.8(3) . . ?
O2 C40 C41 108.15(18) . . ?
O2 C40 C43 111.87(19) . . ?
C41 C40 C43 108.65(19) . . ?
O2 C40 C42 110.1(2) . . ?
C41 C40 C42 108.52(19) . . ?
C43 C40 C42 109.5(2) . . ?
F10 C41 F11 107.2(2) . . ?
F10 C41 F12 107.3(2) . . ?
F11 C41 F12 107.5(2) . . ?
F10 C41 C40 110.67(19) . . ?
F11 C41 C40 111.2(2) . . ?
F12 C41 C40 112.7(2) . . ?
F13 C42 F15 107.9(3) . . ?
F13 C42 F14 107.2(3) . . ?
F15 C42 F14 107.0(2) . . ?
F13 C42 C40 110.9(2) . . ?
F15 C42 C40 110.4(2) . . ?
F14 C42 C40 113.1(2) . . ?
F17 C43 F16 108.2(2) . . ?
F17 C43 F18 106.7(3) . . ?
F16 C43 F18 107.2(3) . . ?
F17 C43 C40 110.9(2) . . ?
F16 C43 C40 113.2(2) . . ?
F18 C43 C40 110.3(2) . . ?
O3 C44 C45 108.3(2) . . ?
O3 C44 C47 111.3(2) . . ?
C45 C44 C47 109.8(2) . . ?
O3 C44 C46 111.6(2) . . ?
C45 C44 C46 108.1(2) . . ?
C47 C44 C46 107.7(2) . . ?
F19 C45 F20 107.8(3) . . ?
F19 C45 F21 106.9(3) . . ?
F20 C45 F21 107.7(3) . . ?
F19 C45 C44 110.7(3) . . ?
F20 C45 C44 110.5(3) . . ?
F21 C45 C44 113.1(2) . . ?
F22 C46 F24 107.6(3) . . ?
F22 C46 F23 107.5(2) . . ?
F24 C46 F23 107.4(2) . . ?
F22 C46 C44 111.3(2) . . ?
F24 C46 C44 111.0(2) . . ?
F23 C46 C44 111.9(3) . . ?
F27 C47 F26 109.1(3) . . ?
F27 C47 F25 106.9(3) . . ?
F26 C47 F25 106.9(3) . . ?
F27 C47 C44 110.7(2) . . ?
F26 C47 C44 112.5(2) . . ?
F25 C47 C44 110.4(3) . . ?
O4 C48 C51 112.3(2) . . ?
O4 C48 C49 107.5(2) . . ?
C51 C48 C49 109.6(3) . . ?
O4 C48 C50 109.8(3) . . ?
C51 C48 C50 108.6(3) . . ?
C49 C48 C50 109.0(3) . . ?
F28 C49 F30 109.0(4) . . ?
F28 C49 F29 107.3(3) . . ?
F30 C49 F29 105.9(3) . . ?
F28 C49 C48 111.1(3) . . ?
F30 C49 C48 113.1(3) . . ?
F29 C49 C48 110.3(3) . . ?
F31 C50 F32 108.3(3) . . ?
F31 C50 F33 107.5(4) . . ?
F32 C50 F33 106.6(3) . . ?
F31 C50 C48 111.4(3) . . ?
F32 C50 C48 113.1(3) . . ?
F33 C50 C48 109.7(3) . . ?
F35 C51 F34 109.5(3) . . ?
F35 C51 F36 105.8(3) . . ?
F34 C51 F36 106.7(3) . . ?
F35 C51 C48 111.5(3) . . ?
F34 C51 C48 113.3(3) . . ?
F36 C51 C48 109.6(3) . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_121hdmaf18
_database_code_depnum_ccdc_archive 'CCDC 1981267'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_121hdmaf18          
;
PROBLEM: Check Calcd Resid. Dens.  0.11A   From Ge1             5.02 eA-3  
RESPONSE: The alert is mainly due to a q peak that not assigned to any 
element and that when inspected closely the electron density appears to be next 
to the Ge element. These are the ripples (residual density) features that are
very closed to the heavy atom and are typically more pronounced for
heavier atoms, for example element Ge in this compound.
;
_vrf_PLAT094_121hdmaf18          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.74 Report
RESPONSE: The alert is mainly due to a q peak that not assigned to any 
element and that when inspected closely the electron density appears to be next 
to the Ge element. These are the ripples (residual density) features that are
very closed to the heavy atom and are typically more pronounced for
heavier atoms, for example element Ge in this compound.
;
_vrf_PLAT097_121hdmaf18          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.81 eA-3 
RESPONSE: The alert is mainly due to a q peak that not assigned to any 
element and that when inspected closely the electron density appears to be next 
to the Ge element. These are the ripples (residual density) features that are
very closed to the heavy atom and are typically more pronounced for
heavier atoms, for example element Ge in this compound.
;
_vrf_PLAT973_121hdmaf18          
;
PROBLEM: Check Calcd Positive Resid. Density on       Al1       1.86 eA-3 
RESPONSE: The alert is mainly due to a q peak that not assigned to any 
element and that when inspected closely the electron density appears to be next 
to the Al element. These are the ripples (residual density) features that are
very closed to the heavy atom and are typically more pronounced for
heavier atoms, for example element Ge and Al in this compound and that also generates
a positive residual density on the Al element.
;
# end Validation Reply Form
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C31 H47 Ge N4, Al C16 F36 O4'
_chemical_formula_sum            'C47 H47 Al F36 Ge N4 O4'
_chemical_formula_weight         1515.45
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.9314(3)
_cell_length_b                   19.6837(3)
_cell_length_c                   21.7403(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.072(2)
_cell_angle_gamma                90
_cell_volume                     5902.59(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26665
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1490
_cell_measurement_theta_min      4.0790
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10609
_reflns_number_total             12071
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         4.809
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.469
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         12071
_refine_ls_number_restraints     3263
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.561
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2905
_refine_ls_wR_factor_ref         0.3068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F15A-F13A \\sim F13A-F14A \\sim F14A-F15A
 with sigma of 0.02
 F11A-F12A \\sim F12A-F10A \\sim F10A-F11A
 with sigma of 0.02
 F11A-C39A \\sim F12A-C39A \\sim F10A-C39A
 with sigma of 0.02
 F26A-F27A \\sim F27A-F25A \\sim F25A-F26A
 with sigma of 0.04
 F24A-F22A \\sim F22A-F23A \\sim F23A-F24A
 with sigma of 0.04
 F21A-F20A \\sim F20A-F19A \\sim F19A-F21A
 with sigma of 0.04
 F29A-F28A \\sim F28A-F30A \\sim F30A-F29A
 with sigma of 0.04
 F31A-F33A \\sim F33A-F32A \\sim F32A-F31A
 with sigma of 0.04
 C45A-C43A \\sim C43A-C44A \\sim C44A-C45A
 with sigma of 0.04
 F8A-F9A \\sim F9A-F7A \\sim F7A-F8A
 with sigma of 0.04
 F4A-F6A \\sim F6A-F5A \\sim F5A-F4A
 with sigma of 0.04
 F2A-F3A \\sim F3A-F1A \\sim F1A-F2A
 with sigma of 0.02
 C37A-C36A \\sim C36A-C35A \\sim C35A-C37A
 with sigma of 0.04
 C35A-O1A \\sim C36A-O1A \\sim C37A-O1A
 with sigma of 0.04
 F12-C39 \\sim F11-C39 \\sim F10-C39
 with sigma of 0.02
 C37-C36 \\sim C36-C35 \\sim C35-C37
 with sigma of 0.04
 F6-F5 \\sim F5-F4 \\sim F4-F6
 with sigma of 0.04
 F7-F9 \\sim F9-F8 \\sim F8-F7
 with sigma of 0.04
 F3-F1 \\sim F1-F2 \\sim F2-F3
 with sigma of 0.04
 C45-C43 \\sim C43-C44 \\sim C44-C45
 with sigma of 0.04
 F23-F22 \\sim F22-F24 \\sim F24-F23
 with sigma of 0.04
 F20-F19 \\sim F19-F21 \\sim F21-F20
 with sigma of 0.04
 F25-F27 \\sim F27-F26 \\sim F26-F25
 with sigma of 0.04
 Al1-O2 \\sim Al1-O2A
 with sigma of 0.02
 F18-C41 \\sim F17-C41 \\sim F16-C41 \\sim F18A-C41A \\sim F17A-C41A \\sim
F16A-C41A
 with sigma of 0.02
 F15-C40 \\sim F15A-C40A \\sim F14-C40 \\sim F14A-C40A \\sim F13-C40 \\sim
F13A-C40A
 with sigma of 0.02
 O2-C38 \\sim O2A-C38A
 with sigma of 0.02
 C39-C38 \\sim C41-C38 \\sim C40-C38 \\sim C39A-C38A \\sim C41A-C38A \\sim
C40A-C38A
 with sigma of 0.02
 F27-C45 \\sim F27A-C45A \\sim F26A-C45A \\sim F26-C45 \\sim F25A-C45A \\sim
F25-C45
 with sigma of 0.02
 Al1-O3A \\sim Al1-O3
 with sigma of 0.02
 O3A-C42 \\sim O3-C42
 with sigma of 0.02
 F21-C43 \\sim F21A-C43A \\sim F20-C43 \\sim F20A-C43A \\sim F19A-C43A \\sim
F19-C43
 with sigma of 0.02
 Al1-O4A \\sim Al1-O4
 with sigma of 0.02
 F28-C47 \\sim F28A-C47A \\sim F30A-C47A \\sim F30-C47 \\sim F29-C47 \\sim
F29A-C47A
 with sigma of 0.02
 F32-C48 \\sim F33-C48 \\sim F31A-C48A \\sim F31-C48 \\sim F32A-C48A \\sim
F33A-C48A
 with sigma of 0.02
 C43-C42 \\sim C43A-C42 \\sim C45-C42 \\sim C45A-C42 \\sim C44-C42 \\sim
C44A-C42
 with sigma of 0.02
 F22A-C44A \\sim F23A-C44A \\sim F22-C44 \\sim F23-C44 \\sim F24-C44 \\sim
F24A-C44A
 with sigma of 0.02
 F8A-C37A \\sim F8-C37 \\sim F7-C37 \\sim F7A-C37A \\sim F9-C37 \\sim F9A-C37A
 with sigma of 0.02
 F3A-C35A \\sim F3-C35 \\sim F2A-C35A \\sim F2-C35 \\sim F1-C35 \\sim F1A-C35A
 with sigma of 0.02
 C36A-C34 \\sim C36-C34 \\sim C35A-C34 \\sim C35-C34 \\sim C37A-C34 \\sim
C37-C34
 with sigma of 0.02
 F6-C36 \\sim F6A-C36A \\sim F4A-C36A \\sim F4-C36 \\sim F5-C36 \\sim F5A-C36A
 with sigma of 0.02
 Al1-O1A \\sim Al1-O1
 with sigma of 0.02
 O1A-C34 \\sim O1-C34
 with sigma of 0.02
 C48A-C47A \\sim C47A-C49A \\sim C49A-C48A
 with sigma of 0.04
 F35-C49 \\sim F35A-C49A \\sim F36A-C49A \\sim F36-C49 \\sim F34-C49 \\sim
F34A-C49A
 with sigma of 0.02
 O4A-C46A \\sim O4-C46
 with sigma of 0.02
 C48A-C46A \\sim C48-C46 \\sim C49A-C46A \\sim C49-C46 \\sim C47A-C46A \\sim
C47-C46
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim
F18 \\sim O2 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim F10A \\sim F11A
\\sim F12A \\sim F13A \\sim F14A \\sim F15A \\sim F16A \\sim F17A \\sim F18A
\\sim O2A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F25 \\sim F26 \\sim
F27 \\sim O3 \\sim C43 \\sim C44 \\sim C45 \\sim F19A \\sim F20A \\sim F21A
\\sim F22A \\sim F23A \\sim F24A \\sim F25A \\sim F26A \\sim F27A \\sim O3A
\\sim C43A \\sim C44A \\sim C45A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C34 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8
\\sim F9 \\sim O1 \\sim C35 \\sim C36 \\sim C37 \\sim F1A \\sim F2A \\sim F3A
\\sim F4A \\sim F5A \\sim F6A \\sim F7A \\sim F8A \\sim F9A \\sim O1A \\sim
C35A \\sim C36A \\sim C37A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F28 \\sim F29 \\sim F30 \\sim F31 \\sim F32 \\sim F33 \\sim F34 \\sim F35 \\sim
F36 \\sim O4 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim F28A \\sim F29A
\\sim F30A \\sim F31A \\sim F32A \\sim F33A \\sim F34A \\sim F35A \\sim F36A
\\sim O4A \\sim C46A \\sim C47A \\sim C48A \\sim C49A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F16A)
\\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(F14) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13A)
\\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C40) \\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C39) \\sim Ueq, Uanis(C39A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C43) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C45A) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F27A) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F26A) \\sim Ueq, Uanis(F26)
\\sim Ueq, Uanis(F25A) \\sim Ueq, Uanis(F25) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(F22A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(O3A) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A)
\\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C47) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F28) \\sim Ueq, Uanis(F28A) \\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F29A)
\\sim Ueq, Uanis(F30A) \\sim Ueq, Uanis(F30) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C48) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F31A) \\sim Ueq, Uanis(F32A) \\sim Ueq, Uanis(F33A) \\sim Ueq, Uanis(F32)
\\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F31) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C44A) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C35A) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(F6A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5A)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(F1A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C49) \\sim Ueq, Uanis(C49A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F34) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F36A) \\sim Ueq, Uanis(F35)
\\sim Ueq, Uanis(F35A) \\sim Ueq, Uanis(F34A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C46) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O2) = Uanis(O2A)
Uanis(C36A) = Uanis(C36)
Uanis(O1) = Uanis(O1A)
4. Rigid body (RIGU) restrains
 F10, F11, F12, F13, F14, F15, F16, F17, F18, O2, C38, C39, C40, C41, F10A,
 F11A, F12A, F13A, F14A, F15A, F16A, F17A, F18A, O2A, C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F19, F20, F21, F22, F23, F24, F25, F26, F27, O3, C43, C44, C45, F19A, F20A,
 F21A, F22A, F23A, F24A, F25A, F26A, F27A, O3A, C43A, C44A, C45A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, F1, F2, F3, F4, F5, F6, F7, F8, F9, O1, C35, C36, C37, F1A, F2A, F3A,
 F4A, F5A, F6A, F7A, F8A, F9A, O1A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F28, F29, F30, F31, F32, F33, F34, F35, F36, O4, C46, C47, C48, C49, F28A,
 F29A, F30A, F31A, F32A, F33A, F34A, F35A, F36A, O4A, C46A, C47A, C48A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=
 Sof(F24A)=Sof(F25A)=Sof(F26A)=Sof(F27A)=Sof(F28A)=Sof(F29A)=Sof(F30A)=
 Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=Sof(F35A)=Sof(F36A)=Sof(O1A)=Sof(O2A)=
 Sof(O3A)=Sof(O4A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=Sof(C38A)=Sof(C39A)=Sof(C40A)=
 Sof(C41A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=
 Sof(C49A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=
 Sof(F26)=Sof(F27)=Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=
 Sof(F34)=Sof(F35)=Sof(F36)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C35)=Sof(C36)=
 Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=Sof(C43)=Sof(C44)=Sof(C45)=
 Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25), C26(H26)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.70163(2) 0.25325(2) 0.35238(2) 0.0183(2) Uani 1 1 d . . . . .
N1 N 0.61713(17) 0.32438(12) 0.32324(10) 0.0151(4) Uani 1 1 d . . . . .
N2 N 0.61856(17) 0.18235(12) 0.32047(10) 0.0159(5) Uani 1 1 d . . . . .
N3 N 0.47305(18) 0.37388(13) 0.27341(12) 0.0212(5) Uani 1 1 d . . . . .
N4 N 0.47751(19) 0.13363(13) 0.26452(12) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.5260(2) 0.31732(14) 0.29036(12) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.4862(2) 0.25387(12) 0.27388(14) 0.0172(6) Uani 1 1 d . . . . .
H2 H 0.422534 0.254027 0.251489 0.021 Uiso 1 1 calc R . . . .
C3 C 0.5286(2) 0.18963(14) 0.28629(12) 0.0161(5) Uani 1 1 d . . . . .
C5 C 0.3950(3) 0.14001(18) 0.21494(17) 0.0334(8) Uani 1 1 d . . . . .
H5A H 0.409405 0.174520 0.185072 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.337149 0.153504 0.232930 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.383152 0.096263 0.193702 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.4739(2) 0.07209(15) 0.30160(15) 0.0269(6) Uani 1 1 d . . . . .
H6A H 0.406657 0.056248 0.298529 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.498683 0.081968 0.345115 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.513761 0.036731 0.286060 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.3886(2) 0.36956(17) 0.22472(16) 0.0291(7) Uani 1 1 d . . . . .
H8A H 0.374018 0.414719 0.206829 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.332501 0.352743 0.242794 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.402912 0.338341 0.192095 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.4685(2) 0.43034(16) 0.31711(17) 0.0280(7) Uani 1 1 d . . . . .
H9A H 0.511672 0.466939 0.307377 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.489063 0.414338 0.359608 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.401907 0.447402 0.313494 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.67031(19) 0.38843(13) 0.32235(13) 0.0161(5) Uani 1 1 d . . . . .
C11 C 0.7004(2) 0.40918(14) 0.26600(13) 0.0191(5) Uani 1 1 d . . . . .
C12 C 0.7551(2) 0.46825(15) 0.26653(15) 0.0238(6) Uani 1 1 d . . . . .
H12 H 0.774667 0.483816 0.228848 0.029 Uiso 1 1 calc R . . . .
C13 C 0.7818(2) 0.50518(16) 0.32068(16) 0.0266(6) Uani 1 1 d . . . . .
H13 H 0.819210 0.545451 0.319890 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7536(2) 0.48284(16) 0.37587(15) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.773277 0.507649 0.412977 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6967(2) 0.42469(15) 0.37819(13) 0.0196(6) Uani 1 1 d . . . . .
C16 C 0.6662(2) 0.40347(16) 0.43965(14) 0.0249(6) Uani 1 1 d . . . . .
H16 H 0.616200 0.366947 0.431347 0.030 Uiso 1 1 calc R . . . .
C17 C 0.6218(3) 0.4628(2) 0.47179(18) 0.0378(8) Uani 1 1 d . . . . .
H17A H 0.561784 0.477466 0.446260 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.667809 0.500685 0.477051 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.607424 0.448019 0.512571 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.7531(3) 0.3746(2) 0.48373(16) 0.0377(8) Uani 1 1 d . . . . .
H18A H 0.781941 0.336912 0.463299 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.730796 0.358240 0.521886 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.801604 0.410379 0.494025 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.6789(2) 0.36927(15) 0.20552(14) 0.0231(6) Uani 1 1 d . . . . .
H19 H 0.641738 0.327562 0.213789 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6181(3) 0.40975(18) 0.15431(15) 0.0318(7) Uani 1 1 d . . . . .
H20A H 0.606773 0.382301 0.116374 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.652660 0.451414 0.146102 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.555779 0.421554 0.167542 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.7742(3) 0.3469(2) 0.18396(19) 0.0391(8) Uani 1 1 d . . . . .
H21A H 0.760311 0.315618 0.148805 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.814962 0.324067 0.218204 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.808384 0.386905 0.171090 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.6727(2) 0.11895(14) 0.32071(13) 0.0170(5) Uani 1 1 d . . . . .
C23 C 0.6919(2) 0.08162(15) 0.37671(13) 0.0201(6) Uani 1 1 d . . . . .
C24 C 0.7488(2) 0.02347(16) 0.37686(15) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.763462 -0.002137 0.414030 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7845(2) 0.00227(16) 0.32320(17) 0.0288(7) Uani 1 1 d . . . . .
H25 H 0.822036 -0.038051 0.323742 0.035 Uiso 1 1 calc R . . . .
C26 C 0.7652(2) 0.03984(16) 0.26941(16) 0.0270(6) Uani 1 1 d . . . . .
H26 H 0.789604 0.024730 0.233115 0.032 Uiso 1 1 calc R . . . .
C27 C 0.7107(2) 0.09951(15) 0.26688(14) 0.0204(6) Uani 1 1 d . . . . .
C28 C 0.6968(3) 0.14069(16) 0.20707(14) 0.0265(6) Uani 1 1 d . . . . .
H28 H 0.661854 0.183553 0.214760 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6361(3) 0.1022(2) 0.15394(16) 0.0401(8) Uani 1 1 d . . . . .
H29A H 0.624315 0.131623 0.117280 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.574079 0.088970 0.166716 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.671244 0.061486 0.143852 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.7959(3) 0.1599(2) 0.1884(2) 0.0425(9) Uani 1 1 d . . . . .
H30A H 0.826301 0.119394 0.173324 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.837746 0.178374 0.224497 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.786796 0.194159 0.155341 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.6539(2) 0.10242(17) 0.43602(14) 0.0238(6) Uani 1 1 d . . . . .
H31 H 0.606220 0.140043 0.425433 0.029 Uiso 1 1 calc R . . . .
C32 C 0.6017(3) 0.0449(2) 0.46463(17) 0.0378(8) Uani 1 1 d . . . . .
H32A H 0.545272 0.030588 0.435382 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.580214 0.060690 0.503213 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.645975 0.006345 0.473678 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.7364(3) 0.1299(2) 0.48369(16) 0.0355(8) Uani 1 1 d . . . . .
H33A H 0.781038 0.092925 0.497980 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.709335 0.149076 0.519175 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.771443 0.165432 0.464377 0.053 Uiso 1 1 calc GR . . . .
Al1 Al 0.15992(7) 0.24738(4) 0.46465(4) 0.0166(3) Uani 1 1 d D . . . .
C34 C 0.0894(3) 0.3670(2) 0.38998(18) 0.0377(7) Uani 1 1 d D U . . .
C42 C 0.1056(3) 0.12097(19) 0.39400(18) 0.0358(8) Uani 1 1 d D . . . .
F1 F 0.0844(4) 0.4071(4) 0.2854(3) 0.0912(15) Uani 0.8584(18) 1 d D U P A 1
F2 F 0.2167(4) 0.4253(3) 0.3532(3) 0.0985(15) Uani 0.8584(18) 1 d D U P A 1
F3 F 0.1801(4) 0.3220(3) 0.3148(2) 0.0880(14) Uani 0.8584(18) 1 d D U P A 1
F4 F -0.0788(3) 0.3752(2) 0.3437(2) 0.0668(11) Uani 0.8584(18) 1 d D U P A 1
F5 F -0.0019(4) 0.2863(2) 0.3219(2) 0.0866(13) Uani 0.8584(18) 1 d D U P A 1
F6 F -0.0420(3) 0.2982(2) 0.4122(2) 0.0695(11) Uani 0.8584(18) 1 d D U P A 1
F7 F -0.0011(4) 0.4215(3) 0.4597(2) 0.0871(12) Uani 0.8584(18) 1 d D U P A 1
F8 F 0.0392(4) 0.4827(3) 0.3837(3) 0.0902(15) Uani 0.8584(18) 1 d D U P A 1
F9 F 0.1500(4) 0.4527(3) 0.4585(3) 0.0831(14) Uani 0.8584(18) 1 d D U P A 1
F10 F 0.3405(2) 0.35522(15) 0.55033(14) 0.0450(6) Uani 0.8584(18) 1 d D U P A 1
F11 F 0.3601(2) 0.37129(14) 0.45517(13) 0.0423(6) Uani 0.8584(18) 1 d D U P A 1
F12 F 0.4844(2) 0.35033(18) 0.52178(16) 0.0453(7) Uani 0.8584(18) 1 d D U P A 1
F13 F 0.3339(3) 0.2605(2) 0.3834(2) 0.0451(9) Uani 0.8584(18) 1 d D U P A 1
F14 F 0.41637(19) 0.17400(15) 0.42223(13) 0.0415(6) Uani 0.8584(18) 1 d D U P A
1
F15 F 0.4862(2) 0.27150(19) 0.41942(14) 0.0435(7) Uani 0.8584(18) 1 d D U P A 1
F16 F 0.4137(2) 0.15231(14) 0.54499(14) 0.0461(6) Uani 0.8584(18) 1 d D U P A 1
F17 F 0.5336(2) 0.21489(19) 0.53375(16) 0.0438(7) Uani 0.8584(18) 1 d D U P A 1
F18 F 0.4424(5) 0.2407(3) 0.5997(2) 0.0451(10) Uani 0.8584(18) 1 d D U P A 1
F19 F 0.1767(3) 0.00863(19) 0.4061(2) 0.0729(11) Uani 0.8584(18) 1 d D U P A 1
F20 F 0.2457(3) 0.0883(2) 0.4640(2) 0.0792(12) Uani 0.8584(18) 1 d D U P A 1
F21 F 0.2582(3) 0.0843(2) 0.3690(3) 0.0777(11) Uani 0.8584(18) 1 d D U P A 1
F22 F 0.1273(5) 0.1505(3) 0.2933(2) 0.0983(14) Uani 0.8584(18) 1 d D U P A 1
F23 F -0.0192(4) 0.1400(3) 0.3131(3) 0.1075(17) Uani 0.8584(18) 1 d D U P A 1
F24 F 0.0688(4) 0.0518(2) 0.3028(2) 0.0859(12) Uani 0.8584(18) 1 d D U P A 1
F25 F 0.0659(5) 0.0793(3) 0.4915(2) 0.0943(13) Uani 0.8584(18) 1 d D U P A 1
F26 F -0.0420(3) 0.1373(3) 0.4327(3) 0.0959(14) Uani 0.8584(18) 1 d D U P A 1
F27 F -0.0140(4) 0.0361(2) 0.4085(3) 0.0882(13) Uani 0.8584(18) 1 d D U P A 1
F28 F 0.1349(3) 0.3580(3) 0.5737(2) 0.0606(11) Uani 0.8584(18) 1 d D U P A 1
F29 F -0.0177(4) 0.3425(2) 0.5745(2) 0.0678(11) Uani 0.8584(18) 1 d D U P A 1
F30 F 0.0859(4) 0.3353(2) 0.65931(18) 0.0673(10) Uani 0.8584(18) 1 d D U P A 1
F31 F -0.0367(2) 0.2273(2) 0.65223(16) 0.0606(8) Uani 0.8584(18) 1 d D U P A 1
F32 F 0.0046(3) 0.1403(2) 0.6019(2) 0.0693(10) Uani 0.8584(18) 1 d D U P A 1
F33 F -0.0831(2) 0.2192(3) 0.55420(17) 0.0670(9) Uani 0.8584(18) 1 d D U P A 1
F34 F 0.2477(3) 0.2586(2) 0.6323(2) 0.0615(10) Uani 0.8584(18) 1 d D U P A 1
F35 F 0.2002(3) 0.1564(2) 0.60415(18) 0.0624(9) Uani 0.8584(18) 1 d D U P A 1
F36 F 0.1533(3) 0.2023(3) 0.68457(16) 0.0682(10) Uani 0.8584(18) 1 d D U P A 1
O1 O 0.1444(5) 0.3249(3) 0.4291(3) 0.0365(6) Uani 0.8584(18) 1 d D U P A 1
O2 O 0.2818(2) 0.23985(15) 0.49693(17) 0.0257(6) Uani 0.8584(18) 1 d D U P A 1
O3 O 0.1291(3) 0.18500(18) 0.40968(17) 0.0316(8) Uani 0.8584(18) 1 d D U P A 1
O4 O 0.0919(3) 0.2356(2) 0.52442(16) 0.0311(7) Uani 0.8584(18) 1 d D U P A 1
C35 C 0.1419(5) 0.3796(4) 0.3334(3) 0.0769(14) Uani 0.8584(18) 1 d D U P A 1
C36 C -0.0118(4) 0.3321(3) 0.3661(3) 0.0605(10) Uani 0.8584(18) 1 d D U P A 1
C37 C 0.0681(5) 0.4320(3) 0.4243(3) 0.0701(13) Uani 0.8584(18) 1 d D U P A 1
C38 C 0.3735(3) 0.2577(2) 0.4935(2) 0.0238(8) Uani 0.8584(18) 1 d D U P A 1
C39 C 0.3900(3) 0.3346(2) 0.50591(18) 0.0305(7) Uani 0.8584(18) 1 d D U P A 1
C40 C 0.4045(3) 0.2389(2) 0.4282(2) 0.0361(9) Uani 0.8584(18) 1 d D U P A 1
C41 C 0.4418(3) 0.2165(2) 0.54345(18) 0.0317(7) Uani 0.8584(18) 1 d D U P A 1
C43 C 0.1961(4) 0.0740(3) 0.4096(3) 0.0593(12) Uani 0.8584(18) 1 d D U P A 1
C44 C 0.0712(5) 0.1143(3) 0.3246(3) 0.0746(14) Uani 0.8584(18) 1 d D U P A 1
C45 C 0.0274(5) 0.0912(4) 0.4316(4) 0.0803(15) Uani 0.8584(18) 1 d D U P A 1
C46 C 0.0821(4) 0.2445(3) 0.5833(2) 0.0320(8) Uani 0.8584(18) 1 d D U P A 1
C47 C 0.0703(4) 0.3218(3) 0.5983(2) 0.0521(11) Uani 0.8584(18) 1 d D U P A 1
C48 C -0.0099(3) 0.2071(3) 0.5983(2) 0.0475(9) Uani 0.8584(18) 1 d D U P A 1
C49 C 0.1715(4) 0.2154(3) 0.6279(2) 0.0497(10) Uani 0.8584(18) 1 d D U P A 1
F1A F 0.0670(17) 0.2915(11) 0.3014(10) 0.072(3) Uani 0.1416(18) 1 d D U P A 2
F2A F 0.059(2) 0.3953(17) 0.279(2) 0.081(3) Uani 0.1416(18) 1 d D U P A 2
F3A F 0.1982(17) 0.3540(17) 0.3158(17) 0.080(3) Uani 0.1416(18) 1 d D U P A 2
F4A F -0.065(2) 0.3961(13) 0.3534(12) 0.063(3) Uani 0.1416(18) 1 d D U P A 2
F5A F -0.053(2) 0.2975(12) 0.3868(13) 0.069(3) Uani 0.1416(18) 1 d D U P A 2
F6A F -0.0394(17) 0.3831(13) 0.4455(10) 0.063(2) Uani 0.1416(18) 1 d D U P A 2
F7A F 0.122(3) 0.457(3) 0.4624(13) 0.078(3) Uani 0.1416(18) 1 d D U P A 2
F8A F 0.071(2) 0.4881(17) 0.3690(14) 0.070(3) Uani 0.1416(18) 1 d D U P A 2
F9A F 0.2097(15) 0.4584(14) 0.3894(13) 0.071(3) Uani 0.1416(18) 1 d D U P A 2
F10A F 0.430(3) 0.2548(15) 0.6031(15) 0.038(3) Uani 0.1416(18) 1 d D U P A 2
F11A F 0.4579(17) 0.3489(10) 0.5401(10) 0.047(3) Uani 0.1416(18) 1 d D U P A 2
F12A F 0.5370(18) 0.2439(11) 0.5301(12) 0.047(3) Uani 0.1416(18) 1 d D U P A 2
F13A F 0.3423(17) 0.2396(12) 0.3842(14) 0.040(3) Uani 0.1416(18) 1 d D U P A 2
F14A F 0.4920(13) 0.2389(11) 0.4163(10) 0.046(2) Uani 0.1416(18) 1 d D U P A 2
F15A F 0.4124(13) 0.3263(9) 0.4229(9) 0.051(2) Uani 0.1416(18) 1 d D U P A 2
F16A F 0.3685(17) 0.1263(12) 0.4494(10) 0.063(3) Uani 0.1416(18) 1 d D U P A 2
F17A F 0.3389(16) 0.1461(12) 0.5468(10) 0.056(3) Uani 0.1416(18) 1 d D U P A 2
F18A F 0.4784(13) 0.1436(11) 0.5242(10) 0.054(2) Uani 0.1416(18) 1 d D U P A 2
F19A F 0.149(2) 0.0117(12) 0.4276(14) 0.068(3) Uani 0.1416(18) 1 d D U P A 2
F20A F 0.197(2) 0.0904(13) 0.4864(11) 0.074(3) Uani 0.1416(18) 1 d D U P A 2
F21A F 0.2661(16) 0.0841(13) 0.4071(13) 0.069(2) Uani 0.1416(18) 1 d D U P A 2
F22A F 0.1945(19) 0.1917(12) 0.3274(11) 0.077(3) Uani 0.1416(18) 1 d D U P A 2
F23A F 0.048(2) 0.1652(13) 0.2913(11) 0.079(3) Uani 0.1416(18) 1 d D U P A 2
F24A F 0.155(2) 0.0978(13) 0.2871(11) 0.081(3) Uani 0.1416(18) 1 d D U P A 2
F25A F -0.001(3) 0.0973(17) 0.4622(12) 0.089(3) Uani 0.1416(18) 1 d D U P A 2
F26A F -0.065(2) 0.1478(14) 0.3733(15) 0.094(3) Uani 0.1416(18) 1 d D U P A 2
F27A F -0.016(3) 0.0451(14) 0.3697(14) 0.090(3) Uani 0.1416(18) 1 d D U P A 2
F28A F 0.1660(19) 0.3500(18) 0.5828(14) 0.056(3) Uani 0.1416(18) 1 d D U P A 2
F29A F 0.0110(17) 0.3504(15) 0.5962(12) 0.060(3) Uani 0.1416(18) 1 d D U P A 2
F30A F 0.1301(19) 0.3129(15) 0.6715(10) 0.065(3) Uani 0.1416(18) 1 d D U P A 2
F31A F -0.1086(15) 0.2466(10) 0.5846(11) 0.056(2) Uani 0.1416(18) 1 d D U P A 2
F32A F -0.0563(17) 0.2435(10) 0.4990(9) 0.059(3) Uani 0.1416(18) 1 d D U P A 2
F33A F -0.0299(17) 0.1570(11) 0.5689(12) 0.062(3) Uani 0.1416(18) 1 d D U P A 2
F34A F 0.244(2) 0.2284(14) 0.6290(15) 0.060(3) Uani 0.1416(18) 1 d D U P A 2
F35A F 0.1477(18) 0.1340(11) 0.5807(11) 0.059(3) Uani 0.1416(18) 1 d D U P A 2
F36A F 0.1200(19) 0.1693(14) 0.6649(11) 0.062(3) Uani 0.1416(18) 1 d D U P A 2
O1A O 0.145(3) 0.3245(13) 0.4283(18) 0.0365(6) Uani 0.1416(18) 1 d D U P A 2
O2A O 0.2817(10) 0.2489(9) 0.4715(11) 0.0257(6) Uani 0.1416(18) 1 d D U P A 2
O3A O 0.1082(18) 0.1783(10) 0.4256(11) 0.033(4) Uani 0.1416(18) 1 d D U P A 2
O4A O 0.118(2) 0.2519(13) 0.5354(10) 0.035(3) Uani 0.1416(18) 1 d D U P A 2
C35A C 0.1041(17) 0.3512(12) 0.3219(8) 0.072(2) Uani 0.1416(18) 1 d D U P A 2
C36A C -0.0169(11) 0.3579(11) 0.3957(10) 0.0605(10) Uani 0.1416(18) 1 d D U P A
2
C37A C 0.1226(16) 0.4406(8) 0.4031(12) 0.070(2) Uani 0.1416(18) 1 d D U P A 2
C38A C 0.3748(16) 0.2421(13) 0.4961(12) 0.0337(18) Uani 0.1416(18) 1 d D U P A
2
C39A C 0.4521(16) 0.2770(10) 0.5449(10) 0.0411(18) Uani 0.1416(18) 1 d D U P A
2
C40A C 0.4075(15) 0.2590(10) 0.4316(13) 0.0412(19) Uani 0.1416(18) 1 d D U P A
2
C41A C 0.3893(14) 0.1625(12) 0.5017(9) 0.046(2) Uani 0.1416(18) 1 d D U P A 2
C43A C 0.1833(14) 0.0732(11) 0.4277(10) 0.070(2) Uani 0.1416(18) 1 d D U P A 2
C44A C 0.1275(16) 0.1418(12) 0.3285(8) 0.075(2) Uani 0.1416(18) 1 d D U P A 2
C45A C 0.0000(12) 0.1035(13) 0.4004(12) 0.087(3) Uani 0.1416(18) 1 d D U P A 2
C46A C 0.0785(17) 0.2470(14) 0.5867(12) 0.0429(19) Uani 0.1416(18) 1 d D U P A
2
C47A C 0.0976(16) 0.3225(14) 0.6115(11) 0.056(2) Uani 0.1416(18) 1 d D U P A 2
C48A C -0.0288(16) 0.2253(11) 0.5600(10) 0.0544(19) Uani 0.1416(18) 1 d D U P A
2
C49A C 0.1579(18) 0.1933(12) 0.6144(11) 0.057(2) Uani 0.1416(18) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.881(2) . ?
Ge1 N2 1.882(2) . ?
N1 C1 1.374(4) . ?
N1 C10 1.464(3) . ?
N2 C3 1.372(4) . ?
N2 C22 1.458(3) . ?
N3 C1 1.358(4) . ?
N3 C8 1.471(4) . ?
N3 C9 1.469(4) . ?
N4 C3 1.361(4) . ?
N4 C5 1.467(4) . ?
N4 C6 1.460(4) . ?
C1 C2 1.393(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.410(4) . ?
C10 C15 1.412(4) . ?
C11 C12 1.389(4) . ?
C11 C19 1.525(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(4) . ?
C15 C16 1.517(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.535(5) . ?
C16 C18 1.542(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.525(5) . ?
C19 C21 1.534(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.415(4) . ?
C22 C27 1.404(4) . ?
C23 C24 1.391(4) . ?
C23 C31 1.517(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(4) . ?
C27 C28 1.521(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.532(5) . ?
C28 C30 1.540(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.525(5) . ?
C31 C33 1.534(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Al1 O1 1.709(4) . ?
Al1 O2 1.750(3) . ?
Al1 O3 1.725(3) . ?
Al1 O4 1.728(3) . ?
Al1 O1A 1.710(15) . ?
Al1 O2A 1.682(14) . ?
Al1 O3A 1.707(13) . ?
Al1 O4A 1.722(16) . ?
C34 O1 1.347(5) . ?
C34 C35 1.536(7) . ?
C34 C36 1.588(7) . ?
C34 C37 1.531(7) . ?
C34 O1A 1.347(17) . ?
C34 C35A 1.554(15) . ?
C34 C36A 1.514(15) . ?
C34 C37A 1.537(15) . ?
C42 O3 1.334(5) . ?
C42 C43 1.562(6) . ?
C42 C44 1.522(6) . ?
C42 C45 1.565(8) . ?
C42 O3A 1.320(14) . ?
C42 C43A 1.540(16) . ?
C42 C44A 1.554(15) . ?
C42 C45A 1.537(16) . ?
F1 C35 1.338(7) . ?
F2 C35 1.398(9) . ?
F3 C35 1.338(8) . ?
F4 C36 1.305(7) . ?
F5 C36 1.340(7) . ?
F6 C36 1.321(7) . ?
F7 C37 1.332(8) . ?
F8 C37 1.356(7) . ?
F9 C37 1.335(8) . ?
F10 C39 1.326(5) . ?
F11 C39 1.335(5) . ?
F12 C39 1.348(5) . ?
F13 C40 1.352(6) . ?
F14 C40 1.298(6) . ?
F15 C40 1.344(5) . ?
F16 C41 1.325(5) . ?
F17 C41 1.325(5) . ?
F18 C41 1.311(6) . ?
F19 C43 1.314(7) . ?
F20 C43 1.313(7) . ?
F21 C43 1.335(7) . ?
F22 C44 1.317(9) . ?
F23 C44 1.347(8) . ?
F24 C44 1.318(7) . ?
F25 C45 1.357(9) . ?
F26 C45 1.328(8) . ?
F27 C45 1.296(7) . ?
F28 C47 1.320(6) . ?
F29 C47 1.327(7) . ?
F30 C47 1.340(6) . ?
F31 C48 1.340(5) . ?
F32 C48 1.331(7) . ?
F33 C48 1.319(6) . ?
F34 C49 1.354(6) . ?
F35 C49 1.356(7) . ?
F36 C49 1.317(6) . ?
O2 C38 1.338(5) . ?
O4 C46 1.317(6) . ?
C38 C39 1.550(5) . ?
C38 C40 1.584(6) . ?
C38 C41 1.565(5) . ?
C46 C47 1.570(7) . ?
C46 C48 1.552(6) . ?
C46 C49 1.575(7) . ?
F1A C35A 1.335(16) . ?
F2A C35A 1.356(16) . ?
F3A C35A 1.336(16) . ?
F4A C36A 1.298(16) . ?
F5A C36A 1.296(16) . ?
F6A C36A 1.270(15) . ?
F7A C37A 1.329(16) . ?
F8A C37A 1.338(16) . ?
F9A C37A 1.335(16) . ?
F10A C39A 1.41(2) . ?
F11A C39A 1.42(2) . ?
F12A C39A 1.43(2) . ?
F13A C40A 1.331(16) . ?
F14A C40A 1.328(16) . ?
F15A C40A 1.340(16) . ?
F16A C41A 1.337(15) . ?
F17A C41A 1.324(15) . ?
F18A C41A 1.322(15) . ?
F19A C43A 1.302(16) . ?
F20A C43A 1.308(16) . ?
F21A C43A 1.313(15) . ?
F22A C44A 1.357(16) . ?
F23A C44A 1.355(16) . ?
F24A C44A 1.346(16) . ?
F25A C45A 1.351(16) . ?
F26A C45A 1.335(16) . ?
F27A C45A 1.332(16) . ?
F28A C47A 1.325(16) . ?
F29A C47A 1.325(16) . ?
F30A C47A 1.333(16) . ?
F31A C48A 1.365(15) . ?
F32A C48A 1.377(16) . ?
F33A C48A 1.360(16) . ?
F34A C49A 1.381(16) . ?
F35A C49A 1.375(16) . ?
F36A C49A 1.367(16) . ?
O2A C38A 1.339(18) . ?
O4A C46A 1.316(19) . ?
C38A C39A 1.559(16) . ?
C38A C40A 1.568(16) . ?
C38A C41A 1.584(16) . ?
C46A C47A 1.591(16) . ?
C46A C48A 1.584(16) . ?
C46A C49A 1.586(16) . ?

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 Ge1 N2 95.99(12) . . ?
C1 N1 Ge1 126.08(19) . . ?
C1 N1 C10 120.9(2) . . ?
C10 N1 Ge1 110.58(17) . . ?
C3 N2 Ge1 126.15(19) . . ?
C3 N2 C22 121.6(2) . . ?
C22 N2 Ge1 110.05(17) . . ?
C1 N3 C8 119.8(2) . . ?
C1 N3 C9 121.0(3) . . ?
C9 N3 C8 114.0(2) . . ?
C3 N4 C5 120.3(3) . . ?
C3 N4 C6 122.5(3) . . ?
C6 N4 C5 113.1(3) . . ?
N1 C1 C2 122.0(3) . . ?
N3 C1 N1 119.0(3) . . ?
N3 C1 C2 118.9(3) . . ?
C1 C2 H2 116.0 . . ?
C1 C2 C3 128.0(3) . . ?
C3 C2 H2 116.0 . . ?
N2 C3 C2 121.7(3) . . ?
N4 C3 N2 119.8(3) . . ?
N4 C3 C2 118.5(3) . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 118.3(2) . . ?
C11 C10 C15 121.8(3) . . ?
C15 C10 N1 119.7(2) . . ?
C10 C11 C19 123.6(3) . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 C19 118.7(3) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C16 123.2(3) . . ?
C14 C15 C10 117.6(3) . . ?
C14 C15 C16 119.2(3) . . ?
C15 C16 H16 108.3 . . ?
C15 C16 C17 111.9(3) . . ?
C15 C16 C18 110.9(3) . . ?
C17 C16 H16 108.3 . . ?
C17 C16 C18 109.2(3) . . ?
C18 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19 108.2 . . ?
C11 C19 C20 112.5(3) . . ?
C11 C19 C21 109.7(3) . . ?
C20 C19 H19 108.2 . . ?
C20 C19 C21 110.0(3) . . ?
C21 C19 H19 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 118.9(2) . . ?
C27 C22 N2 119.1(2) . . ?
C27 C22 C23 121.8(3) . . ?
C22 C23 C31 123.0(3) . . ?
C24 C23 C22 117.9(3) . . ?
C24 C23 C31 119.1(3) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(3) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C28 123.4(3) . . ?
C26 C27 C22 117.6(3) . . ?
C26 C27 C28 119.0(3) . . ?
C27 C28 H28 108.2 . . ?
C27 C28 C29 111.8(3) . . ?
C27 C28 C30 110.2(3) . . ?
C29 C28 H28 108.2 . . ?
C29 C28 C30 110.0(3) . . ?
C30 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31 107.7 . . ?
C23 C31 C32 112.9(3) . . ?
C23 C31 C33 110.6(3) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C33 110.0(3) . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 Al1 O2 108.1(2) . . ?
O1 Al1 O3 108.6(3) . . ?
O1 Al1 O4 114.3(3) . . ?
O3 Al1 O2 110.53(17) . . ?
O3 Al1 O4 108.43(19) . . ?
O4 Al1 O2 106.91(18) . . ?
O1A Al1 O4A 109.4(18) . . ?
O2A Al1 O1A 94.6(14) . . ?
O2A Al1 O3A 114.1(11) . . ?
O2A Al1 O4A 112.7(13) . . ?
O3A Al1 O1A 117.5(16) . . ?
O3A Al1 O4A 108.2(11) . . ?
O1 C34 C35 108.2(5) . . ?
O1 C34 C36 109.9(4) . . ?
O1 C34 C37 109.8(5) . . ?
C35 C34 C36 108.0(4) . . ?
C37 C34 C35 113.7(5) . . ?
C37 C34 C36 107.2(4) . . ?
O1A C34 C35A 108.9(19) . . ?
O1A C34 C36A 111.1(16) . . ?
O1A C34 C37A 109.8(16) . . ?
C36A C34 C35A 108.4(11) . . ?
C36A C34 C37A 111.6(11) . . ?
C37A C34 C35A 106.8(12) . . ?
O3 C42 C43 110.0(4) . . ?
O3 C42 C44 111.5(4) . . ?
O3 C42 C45 112.6(4) . . ?
C43 C42 C45 105.4(4) . . ?
C44 C42 C43 107.2(4) . . ?
C44 C42 C45 109.9(5) . . ?
O3A C42 C43A 108.0(16) . . ?
O3A C42 C44A 104.9(14) . . ?
O3A C42 C45A 95.8(14) . . ?
C43A C42 C44A 112.5(11) . . ?
C45A C42 C43A 116.0(12) . . ?
C45A C42 C44A 117.2(11) . . ?
C34 O1 Al1 149.2(5) . . ?
C38 O2 Al1 146.8(3) . . ?
C42 O3 Al1 151.3(3) . . ?
C46 O4 Al1 148.8(4) . . ?
F1 C35 C34 112.9(6) . . ?
F1 C35 F2 108.5(6) . . ?
F1 C35 F3 109.1(7) . . ?
F2 C35 C34 106.0(5) . . ?
F3 C35 C34 111.1(5) . . ?
F3 C35 F2 109.1(6) . . ?
F4 C36 C34 113.5(5) . . ?
F4 C36 F5 108.0(5) . . ?
F4 C36 F6 108.9(5) . . ?
F5 C36 C34 110.5(5) . . ?
F6 C36 C34 109.5(4) . . ?
F6 C36 F5 106.2(6) . . ?
F7 C37 C34 111.0(5) . . ?
F7 C37 F8 108.5(6) . . ?
F7 C37 F9 110.8(6) . . ?
F8 C37 C34 111.0(6) . . ?
F9 C37 C34 108.5(5) . . ?
F9 C37 F8 106.9(6) . . ?
O2 C38 C39 111.5(3) . . ?
O2 C38 C40 111.8(4) . . ?
O2 C38 C41 108.6(3) . . ?
C39 C38 C40 109.4(3) . . ?
C39 C38 C41 108.9(3) . . ?
C41 C38 C40 106.6(3) . . ?
F10 C39 F11 107.6(4) . . ?
F10 C39 F12 109.4(4) . . ?
F10 C39 C38 110.2(3) . . ?
F11 C39 F12 105.5(3) . . ?
F11 C39 C38 111.3(3) . . ?
F12 C39 C38 112.6(4) . . ?
F13 C40 C38 108.1(4) . . ?
F14 C40 F13 109.1(4) . . ?
F14 C40 F15 109.4(4) . . ?
F14 C40 C38 112.0(4) . . ?
F15 C40 F13 107.0(4) . . ?
F15 C40 C38 111.0(4) . . ?
F16 C41 F17 106.0(4) . . ?
F16 C41 C38 111.0(3) . . ?
F17 C41 C38 114.1(3) . . ?
F18 C41 F16 106.6(4) . . ?
F18 C41 F17 106.1(4) . . ?
F18 C41 C38 112.5(4) . . ?
F19 C43 C42 114.4(5) . . ?
F19 C43 F21 105.0(5) . . ?
F20 C43 C42 112.0(4) . . ?
F20 C43 F19 109.9(5) . . ?
F20 C43 F21 104.7(5) . . ?
F21 C43 C42 110.1(5) . . ?
F22 C44 C42 109.9(5) . . ?
F22 C44 F23 108.0(7) . . ?
F22 C44 F24 107.8(6) . . ?
F23 C44 C42 107.9(5) . . ?
F24 C44 C42 115.2(5) . . ?
F24 C44 F23 107.9(6) . . ?
F25 C45 C42 110.8(5) . . ?
F26 C45 C42 108.3(6) . . ?
F26 C45 F25 107.0(6) . . ?
F27 C45 C42 114.5(5) . . ?
F27 C45 F25 108.8(7) . . ?
F27 C45 F26 107.1(6) . . ?
O4 C46 C47 111.0(4) . . ?
O4 C46 C48 110.1(4) . . ?
O4 C46 C49 111.7(4) . . ?
C47 C46 C49 108.7(4) . . ?
C48 C46 C47 107.6(4) . . ?
C48 C46 C49 107.6(4) . . ?
F28 C47 F29 108.7(5) . . ?
F28 C47 F30 105.6(5) . . ?
F28 C47 C46 110.0(5) . . ?
F29 C47 F30 109.7(5) . . ?
F29 C47 C46 109.6(5) . . ?
F30 C47 C46 113.1(5) . . ?
F31 C48 C46 112.5(4) . . ?
F32 C48 F31 107.5(4) . . ?
F32 C48 C46 111.0(4) . . ?
F33 C48 F31 107.5(4) . . ?
F33 C48 F32 108.5(5) . . ?
F33 C48 C46 109.8(4) . . ?
F34 C49 F35 107.1(4) . . ?
F34 C49 C46 111.1(4) . . ?
F35 C49 C46 109.0(4) . . ?
F36 C49 F34 108.1(5) . . ?
F36 C49 F35 107.1(5) . . ?
F36 C49 C46 114.1(4) . . ?
C34 O1A Al1 149(2) . . ?
C38A O2A Al1 160(2) . . ?
C42 O3A Al1 156.8(19) . . ?
C46A O4A Al1 171(2) . . ?
F1A C35A C34 113.4(17) . . ?
F1A C35A F2A 102.5(16) . . ?
F1A C35A F3A 110.0(17) . . ?
F2A C35A C34 114(3) . . ?
F3A C35A C34 110(2) . . ?
F3A C35A F2A 105.6(17) . . ?
F4A C36A C34 107(2) . . ?
F5A C36A C34 118(2) . . ?
F5A C36A F4A 105.8(19) . . ?
F6A C36A C34 112.7(17) . . ?
F6A C36A F4A 102.3(19) . . ?
F6A C36A F5A 110(2) . . ?
F7A C37A C34 111(3) . . ?
F7A C37A F8A 107(2) . . ?
F7A C37A F9A 107(2) . . ?
F8A C37A C34 116(2) . . ?
F9A C37A C34 117.6(19) . . ?
F9A C37A F8A 97.4(18) . . ?
O2A C38A C39A 140(2) . . ?
O2A C38A C40A 90.5(17) . . ?
O2A C38A C41A 103.6(17) . . ?
C39A C38A C40A 104.8(18) . . ?
C39A C38A C41A 108.3(16) . . ?
C40A C38A C41A 103.2(19) . . ?
F10A C39A F11A 113.3(15) . . ?
F10A C39A F12A 110.6(15) . . ?
F10A C39A C38A 105(2) . . ?
F11A C39A F12A 112.3(14) . . ?
F11A C39A C38A 115.4(19) . . ?
F12A C39A C38A 99.3(18) . . ?
F13A C40A F15A 102.6(18) . . ?
F13A C40A C38A 112(2) . . ?
F14A C40A F13A 104.6(18) . . ?
F14A C40A F15A 101.2(17) . . ?
F14A C40A C38A 123(2) . . ?
F15A C40A C38A 111.2(19) . . ?
F16A C41A C38A 117(2) . . ?
F17A C41A F16A 115(2) . . ?
F17A C41A C38A 102.9(19) . . ?
F18A C41A F16A 104(2) . . ?
F18A C41A F17A 103(2) . . ?
F18A C41A C38A 114.2(19) . . ?
F19A C43A C42 109(2) . . ?
F19A C43A F20A 104.4(18) . . ?
F19A C43A F21A 119.7(19) . . ?
F20A C43A C42 108(2) . . ?
F20A C43A F21A 105.7(18) . . ?
F21A C43A C42 109.3(17) . . ?
F22A C44A C42 115.5(17) . . ?
F23A C44A C42 112.8(18) . . ?
F23A C44A F22A 104(2) . . ?
F24A C44A C42 124(2) . . ?
F24A C44A F22A 101.0(17) . . ?
F24A C44A F23A 96.2(17) . . ?
F25A C45A C42 105(2) . . ?
F26A C45A C42 114(2) . . ?
F26A C45A F25A 114(2) . . ?
F27A C45A C42 104(2) . . ?
F27A C45A F25A 113(2) . . ?
F27A C45A F26A 106.5(19) . . ?
O4A C46A C47A 98(2) . . ?
O4A C46A C48A 101(2) . . ?
O4A C46A C49A 91(2) . . ?
C48A C46A C47A 118.7(16) . . ?
C48A C46A C49A 122.1(17) . . ?
C49A C46A C47A 114.8(15) . . ?
F28A C47A F29A 113.7(19) . . ?
F28A C47A F30A 110.5(19) . . ?
F28A C47A C46A 109(2) . . ?
F29A C47A F30A 118(2) . . ?
F29A C47A C46A 102(2) . . ?
F30A C47A C46A 103(2) . . ?
F31A C48A F32A 99.6(17) . . ?
F31A C48A C46A 124(2) . . ?
F32A C48A C46A 113.8(19) . . ?
F33A C48A F31A 102.8(18) . . ?
F33A C48A F32A 113(2) . . ?
F33A C48A C46A 104.1(18) . . ?
F34A C49A C46A 106.9(19) . . ?
F35A C49A F34A 125(3) . . ?
F35A C49A C46A 110.5(19) . . ?
F36A C49A F34A 114(2) . . ?
F36A C49A F35A 96(2) . . ?
F36A C49A C46A 102(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 N1 C1 N3 178.93(19) . . . . ?
Ge1 N1 C1 C2 -1.1(4) . . . . ?
Ge1 N1 C10 C11 96.5(3) . . . . ?
Ge1 N1 C10 C15 -78.4(3) . . . . ?
Ge1 N2 C3 N4 178.00(19) . . . . ?
Ge1 N2 C3 C2 -3.3(4) . . . . ?
Ge1 N2 C22 C23 80.9(3) . . . . ?
Ge1 N2 C22 C27 -94.1(3) . . . . ?
N1 Ge1 N2 C3 1.6(2) . . . . ?
N1 Ge1 N2 C22 164.79(16) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
N1 C10 C11 C12 -176.8(2) . . . . ?
N1 C10 C11 C19 1.3(4) . . . . ?
N1 C10 C15 C14 175.4(3) . . . . ?
N1 C10 C15 C16 -4.8(4) . . . . ?
N2 Ge1 N1 C1 0.5(2) . . . . ?
N2 Ge1 N1 C10 -161.55(16) . . . . ?
N2 C22 C23 C24 -176.1(3) . . . . ?
N2 C22 C23 C31 3.6(4) . . . . ?
N2 C22 C27 C26 177.6(3) . . . . ?
N2 C22 C27 C28 -1.2(4) . . . . ?
N3 C1 C2 C3 179.5(3) . . . . ?
C1 N1 C10 C11 -66.6(3) . . . . ?
C1 N1 C10 C15 118.4(3) . . . . ?
C1 C2 C3 N2 2.8(5) . . . . ?
C1 C2 C3 N4 -178.5(3) . . . . ?
C3 N2 C22 C23 -115.1(3) . . . . ?
C3 N2 C22 C27 70.0(3) . . . . ?
C5 N4 C3 N2 -163.5(3) . . . . ?
C5 N4 C3 C2 17.7(4) . . . . ?
C6 N4 C3 N2 40.9(4) . . . . ?
C6 N4 C3 C2 -137.9(3) . . . . ?
C8 N3 C1 N1 163.3(3) . . . . ?
C8 N3 C1 C2 -16.7(4) . . . . ?
C9 N3 C1 N1 -43.5(4) . . . . ?
C9 N3 C1 C2 136.5(3) . . . . ?
C10 N1 C1 N3 -20.7(4) . . . . ?
C10 N1 C1 C2 159.3(3) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C10 C11 C19 C20 118.9(3) . . . . ?
C10 C11 C19 C21 -118.3(3) . . . . ?
C10 C15 C16 C17 -130.0(3) . . . . ?
C10 C15 C16 C18 107.9(3) . . . . ?
C11 C10 C15 C14 0.6(4) . . . . ?
C11 C10 C15 C16 -179.5(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C11 C19 C20 -63.1(4) . . . . ?
C12 C11 C19 C21 59.7(4) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
C13 C14 C15 C10 1.1(5) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C14 C15 C16 C17 49.9(4) . . . . ?
C14 C15 C16 C18 -72.2(4) . . . . ?
C15 C10 C11 C12 -1.9(4) . . . . ?
C15 C10 C11 C19 176.1(3) . . . . ?
C19 C11 C12 C13 -176.5(3) . . . . ?
C22 N2 C3 N4 16.6(4) . . . . ?
C22 N2 C3 C2 -164.6(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C22 C23 C31 C32 128.5(3) . . . . ?
C22 C23 C31 C33 -107.8(3) . . . . ?
C22 C27 C28 C29 -114.9(3) . . . . ?
C22 C27 C28 C30 122.4(3) . . . . ?
C23 C22 C27 C26 2.8(4) . . . . ?
C23 C22 C27 C28 -176.0(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C23 C31 C32 -51.8(4) . . . . ?
C24 C23 C31 C33 71.9(4) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C22 -2.3(5) . . . . ?
C25 C26 C27 C28 176.6(3) . . . . ?
C26 C27 C28 C29 66.3(4) . . . . ?
C26 C27 C28 C30 -56.4(4) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
C27 C22 C23 C31 178.4(3) . . . . ?
C31 C23 C24 C25 179.4(3) . . . . ?
Al1 O2 C38 C39 65.9(6) . . . . ?
Al1 O2 C38 C40 -56.8(6) . . . . ?
Al1 O2 C38 C41 -174.0(4) . . . . ?
Al1 O4 C46 C47 66.2(9) . . . . ?
Al1 O4 C46 C48 -174.8(6) . . . . ?
Al1 O4 C46 C49 -55.3(9) . . . . ?
Al1 O2A C38A C39A -73(7) . . . . ?
Al1 O2A C38A C40A 173(5) . . . . ?
Al1 O2A C38A C41A 69(6) . . . . ?
O1 Al1 O2 C38 -28.5(6) . . . . ?
O1 Al1 O3 C42 -163.9(7) . . . . ?
O1 Al1 O4 C46 -83.4(8) . . . . ?
O1 C34 C35 F1 165.1(7) . . . . ?
O1 C34 C35 F2 -76.2(6) . . . . ?
O1 C34 C35 F3 42.1(7) . . . . ?
O1 C34 C36 F4 160.8(6) . . . . ?
O1 C34 C36 F5 -77.8(6) . . . . ?
O1 C34 C36 F6 38.8(7) . . . . ?
O1 C34 C37 F7 -77.6(6) . . . . ?
O1 C34 C37 F8 161.6(6) . . . . ?
O1 C34 C37 F9 44.4(7) . . . . ?
O2 Al1 O1 C34 165.9(12) . . . . ?
O2 Al1 O3 C42 77.6(7) . . . . ?
O2 Al1 O4 C46 36.2(8) . . . . ?
O2 C38 C39 F10 38.3(5) . . . . ?
O2 C38 C39 F11 -81.0(4) . . . . ?
O2 C38 C39 F12 160.7(4) . . . . ?
O2 C38 C40 F13 47.5(5) . . . . ?
O2 C38 C40 F14 -72.7(5) . . . . ?
O2 C38 C40 F15 164.6(4) . . . . ?
O2 C38 C41 F16 42.4(5) . . . . ?
O2 C38 C41 F17 162.1(4) . . . . ?
O2 C38 C41 F18 -77.0(5) . . . . ?
O3 Al1 O1 C34 45.9(13) . . . . ?
O3 Al1 O2 C38 90.2(5) . . . . ?
O3 Al1 O4 C46 155.4(7) . . . . ?
O3 C42 C43 F19 168.7(5) . . . . ?
O3 C42 C43 F20 42.7(6) . . . . ?
O3 C42 C43 F21 -73.4(5) . . . . ?
O3 C42 C44 F22 42.6(7) . . . . ?
O3 C42 C44 F23 -75.0(6) . . . . ?
O3 C42 C44 F24 164.4(6) . . . . ?
O3 C42 C45 F25 -71.9(6) . . . . ?
O3 C42 C45 F26 45.2(7) . . . . ?
O3 C42 C45 F27 164.6(6) . . . . ?
O4 Al1 O1 C34 -75.2(13) . . . . ?
O4 Al1 O2 C38 -151.9(5) . . . . ?
O4 Al1 O3 C42 -39.2(7) . . . . ?
O4 C46 C47 F28 -45.5(6) . . . . ?
O4 C46 C47 F29 74.0(6) . . . . ?
O4 C46 C47 F30 -163.3(5) . . . . ?
O4 C46 C48 F31 -164.8(5) . . . . ?
O4 C46 C48 F32 74.7(6) . . . . ?
O4 C46 C48 F33 -45.2(6) . . . . ?
O4 C46 C49 F34 78.7(5) . . . . ?
O4 C46 C49 F35 -39.1(6) . . . . ?
O4 C46 C49 F36 -158.8(5) . . . . ?
C35 C34 O1 Al1 -113.3(12) . . . . ?
C35 C34 C36 F4 -81.4(6) . . . . ?
C35 C34 C36 F5 40.0(6) . . . . ?
C35 C34 C36 F6 156.7(5) . . . . ?
C35 C34 C37 F7 161.0(5) . . . . ?
C35 C34 C37 F8 40.3(7) . . . . ?
C35 C34 C37 F9 -77.0(7) . . . . ?
C36 C34 O1 Al1 4.4(14) . . . . ?
C36 C34 C35 F1 46.1(8) . . . . ?
C36 C34 C35 F2 164.8(5) . . . . ?
C36 C34 C35 F3 -76.8(6) . . . . ?
C36 C34 C37 F7 41.7(6) . . . . ?
C36 C34 C37 F8 -79.0(6) . . . . ?
C36 C34 C37 F9 163.8(5) . . . . ?
C37 C34 O1 Al1 122.1(12) . . . . ?
C37 C34 C35 F1 -72.7(8) . . . . ?
C37 C34 C35 F2 46.0(6) . . . . ?
C37 C34 C35 F3 164.4(5) . . . . ?
C37 C34 C36 F4 41.5(6) . . . . ?
C37 C34 C36 F5 162.9(5) . . . . ?
C37 C34 C36 F6 -80.4(6) . . . . ?
C39 C38 C40 F13 -76.4(5) . . . . ?
C39 C38 C40 F14 163.3(4) . . . . ?
C39 C38 C40 F15 40.6(5) . . . . ?
C39 C38 C41 F16 163.9(3) . . . . ?
C39 C38 C41 F17 -76.3(5) . . . . ?
C39 C38 C41 F18 44.6(5) . . . . ?
C40 C38 C39 F10 162.4(4) . . . . ?
C40 C38 C39 F11 43.1(4) . . . . ?
C40 C38 C39 F12 -75.2(4) . . . . ?
C40 C38 C41 F16 -78.2(4) . . . . ?
C40 C38 C41 F17 41.5(5) . . . . ?
C40 C38 C41 F18 162.5(4) . . . . ?
C41 C38 C39 F10 -81.5(4) . . . . ?
C41 C38 C39 F11 159.2(3) . . . . ?
C41 C38 C39 F12 40.9(4) . . . . ?
C41 C38 C40 F13 165.9(4) . . . . ?
C41 C38 C40 F14 45.7(5) . . . . ?
C41 C38 C40 F15 -77.0(5) . . . . ?
C43 C42 O3 Al1 -71.3(8) . . . . ?
C43 C42 C44 F22 -77.9(6) . . . . ?
C43 C42 C44 F23 164.6(5) . . . . ?
C43 C42 C44 F24 44.0(7) . . . . ?
C43 C42 C45 F25 48.0(6) . . . . ?
C43 C42 C45 F26 165.1(5) . . . . ?
C43 C42 C45 F27 -75.5(7) . . . . ?
C44 C42 O3 Al1 169.8(6) . . . . ?
C44 C42 C43 F19 -70.0(6) . . . . ?
C44 C42 C43 F20 164.1(5) . . . . ?
C44 C42 C43 F21 48.0(6) . . . . ?
C44 C42 C45 F25 163.2(5) . . . . ?
C44 C42 C45 F26 -79.7(6) . . . . ?
C44 C42 C45 F27 39.8(8) . . . . ?
C45 C42 O3 Al1 45.9(9) . . . . ?
C45 C42 C43 F19 47.1(6) . . . . ?
C45 C42 C43 F20 -78.9(6) . . . . ?
C45 C42 C43 F21 165.0(5) . . . . ?
C45 C42 C44 F22 168.1(5) . . . . ?
C45 C42 C44 F23 50.5(7) . . . . ?
C45 C42 C44 F24 -70.1(7) . . . . ?
C47 C46 C48 F31 -43.7(6) . . . . ?
C47 C46 C48 F32 -164.2(5) . . . . ?
C47 C46 C48 F33 75.9(5) . . . . ?
C47 C46 C49 F34 -44.1(5) . . . . ?
C47 C46 C49 F35 -162.0(4) . . . . ?
C47 C46 C49 F36 78.4(6) . . . . ?
C48 C46 C47 F28 -166.0(5) . . . . ?
C48 C46 C47 F29 -46.5(6) . . . . ?
C48 C46 C47 F30 76.2(6) . . . . ?
C48 C46 C49 F34 -160.3(4) . . . . ?
C48 C46 C49 F35 81.8(5) . . . . ?
C48 C46 C49 F36 -37.9(6) . . . . ?
C49 C46 C47 F28 77.8(5) . . . . ?
C49 C46 C47 F29 -162.7(4) . . . . ?
C49 C46 C47 F30 -40.0(6) . . . . ?
C49 C46 C48 F31 73.2(6) . . . . ?
C49 C46 C48 F32 -47.3(6) . . . . ?
C49 C46 C48 F33 -167.2(4) . . . . ?
O1A Al1 O2A C38A 137(6) . . . . ?
O1A Al1 O3A C42 107(5) . . . . ?
O1A C34 C35A F1A 69(2) . . . . ?
O1A C34 C35A F2A -174(2) . . . . ?
O1A C34 C35A F3A -55(2) . . . . ?
O1A C34 C36A F4A -174(2) . . . . ?
O1A C34 C36A F5A -56(3) . . . . ?
O1A C34 C36A F6A 74(3) . . . . ?
O1A C34 C37A F7A -56(3) . . . . ?
O1A C34 C37A F8A -178(3) . . . . ?
O1A C34 C37A F9A 67(3) . . . . ?
O2A Al1 O1A C34 154(7) . . . . ?
O2A Al1 O3A C42 -2(6) . . . . ?
O2A C38A C39A F10A 78(4) . . . . ?
O2A C38A C39A F11A -47(4) . . . . ?
O2A C38A C39A F12A -168(3) . . . . ?
O2A C38A C40A F13A -30(2) . . . . ?
O2A C38A C40A F14A -155.9(19) . . . . ?
O2A C38A C40A F15A 84.4(19) . . . . ?
O2A C38A C41A F16A 57(3) . . . . ?
O2A C38A C41A F17A -70(2) . . . . ?
O2A C38A C41A F18A 179(2) . . . . ?
O3A Al1 O1A C34 34(7) . . . . ?
O3A Al1 O2A C38A -100(6) . . . . ?
O3A C42 C43A F19A 138.9(19) . . . . ?
O3A C42 C43A F20A 26(2) . . . . ?
O3A C42 C43A F21A -88(2) . . . . ?
O3A C42 C44A F22A 38(2) . . . . ?
O3A C42 C44A F23A -82(2) . . . . ?
O3A C42 C44A F24A 163(2) . . . . ?
O3A C42 C45A F25A -61(2) . . . . ?
O3A C42 C45A F26A 64(2) . . . . ?
O3A C42 C45A F27A 180(2) . . . . ?
O4A Al1 O1A C34 -90(7) . . . . ?
O4A Al1 O2A C38A 24(6) . . . . ?
O4A Al1 O3A C42 -129(5) . . . . ?
O4A C46A C47A F28A -18(3) . . . . ?
O4A C46A C47A F29A 102(2) . . . . ?
O4A C46A C47A F30A -135(2) . . . . ?
O4A C46A C48A F31A -144(2) . . . . ?
O4A C46A C48A F32A -23(2) . . . . ?
O4A C46A C48A F33A 100(2) . . . . ?
O4A C46A C49A F34A 72(2) . . . . ?
O4A C46A C49A F35A -67(2) . . . . ?
O4A C46A C49A F36A -168(2) . . . . ?
C35A C34 O1A Al1 -85(7) . . . . ?
C35A C34 C36A F4A -55(2) . . . . ?
C35A C34 C36A F5A 64(2) . . . . ?
C35A C34 C36A F6A -166.1(18) . . . . ?
C35A C34 C37A F7A -174(2) . . . . ?
C35A C34 C37A F8A 64(2) . . . . ?
C35A C34 C37A F9A -50(2) . . . . ?
C36A C34 O1A Al1 34(7) . . . . ?
C36A C34 C35A F1A -52(2) . . . . ?
C36A C34 C35A F2A 65.3(18) . . . . ?
C36A C34 C35A F3A -175.7(17) . . . . ?
C36A C34 C37A F7A 68(2) . . . . ?
C36A C34 C37A F8A -55(2) . . . . ?
C36A C34 C37A F9A -168.8(18) . . . . ?
C37A C34 O1A Al1 158(6) . . . . ?
C37A C34 C35A F1A -172.1(17) . . . . ?
C37A C34 C35A F2A -55.1(18) . . . . ?
C37A C34 C35A F3A 63.9(19) . . . . ?
C37A C34 C36A F4A 63(2) . . . . ?
C37A C34 C36A F5A -178.8(19) . . . . ?
C37A C34 C36A F6A -49(2) . . . . ?
C39A C38A C40A F13A -172.5(16) . . . . ?
C39A C38A C40A F14A 62(2) . . . . ?
C39A C38A C40A F15A -58(2) . . . . ?
C39A C38A C41A F16A -148(2) . . . . ?
C39A C38A C41A F17A 85(2) . . . . ?
C39A C38A C41A F18A -26(3) . . . . ?
C40A C38A C39A F10A -172.8(16) . . . . ?
C40A C38A C39A F11A 62(2) . . . . ?
C40A C38A C39A F12A -58.4(19) . . . . ?
C40A C38A C41A F16A -37(2) . . . . ?
C40A C38A C41A F17A -164.2(18) . . . . ?
C40A C38A C41A F18A 85(2) . . . . ?
C41A C38A C39A F10A -63(2) . . . . ?
C41A C38A C39A F11A 171.5(16) . . . . ?
C41A C38A C39A F12A 51(2) . . . . ?
C41A C38A C40A F13A 74.1(19) . . . . ?
C41A C38A C40A F14A -52(2) . . . . ?
C41A C38A C40A F15A -171.5(15) . . . . ?
C43A C42 O3A Al1 47(5) . . . . ?
C43A C42 C44A F22A -79(2) . . . . ?
C43A C42 C44A F23A 160.6(17) . . . . ?
C43A C42 C44A F24A 46(2) . . . . ?
C43A C42 C45A F25A 52(2) . . . . ?
C43A C42 C45A F26A 176.8(19) . . . . ?
C43A C42 C45A F27A -67(2) . . . . ?
C44A C42 O3A Al1 -73(5) . . . . ?
C44A C42 C43A F19A -105.9(18) . . . . ?
C44A C42 C43A F20A 141.3(17) . . . . ?
C44A C42 C43A F21A 27(2) . . . . ?
C44A C42 C45A F25A -171.3(18) . . . . ?
C44A C42 C45A F26A -46(2) . . . . ?
C44A C42 C45A F27A 70(2) . . . . ?
C45A C42 O3A Al1 167(5) . . . . ?
C45A C42 C43A F19A 33(2) . . . . ?
C45A C42 C43A F20A -80(2) . . . . ?
C45A C42 C43A F21A 165.5(17) . . . . ?
C45A C42 C44A F22A 142.5(19) . . . . ?
C45A C42 C44A F23A 22(2) . . . . ?
C45A C42 C44A F24A -92(2) . . . . ?
C47A C46A C48A F31A -38(3) . . . . ?
C47A C46A C48A F32A 83(2) . . . . ?
C47A C46A C48A F33A -154(2) . . . . ?
C47A C46A C49A F34A -28(3) . . . . ?
C47A C46A C49A F35A -166(2) . . . . ?
C47A C46A C49A F36A 92(2) . . . . ?
C48A C46A C47A F28A -126(2) . . . . ?
C48A C46A C47A F29A -6(3) . . . . ?
C48A C46A C47A F30A 117(2) . . . . ?
C48A C46A C49A F34A 176(2) . . . . ?
C48A C46A C49A F35A 37(3) . . . . ?
C48A C46A C49A F36A -64(3) . . . . ?
C49A C46A C47A F28A 77(2) . . . . ?
C49A C46A C47A F29A -163(2) . . . . ?
C49A C46A C47A F30A -40(2) . . . . ?
C49A C46A C48A F31A 117(2) . . . . ?
C49A C46A C48A F32A -122(2) . . . . ?
C49A C46A C48A F33A 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_343hdjh19_a
_database_code_depnum_ccdc_archive 'CCDC 1981265'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C35 H58 N5 Si'
_chemical_formula_sum            'C51 H58 Al F36 N5 O4 Si'
_chemical_formula_weight         1544.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1801(6)
_cell_length_b                   14.7647(9)
_cell_length_c                   20.0683(8)
_cell_angle_alpha                82.558(4)
_cell_angle_beta                 87.937(4)
_cell_angle_gamma                85.473(5)
_cell_volume                     3273.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4590
_cell_measurement_theta_min      2.2210
_cell_measurement_theta_max      75.9990

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.822
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            27682
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         77.385
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13555
_reflns_number_gt                7629
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13555
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2381
_refine_ls_wR_factor_gt          0.2003
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 1.10452(10) 0.79579(8) 0.79387(5) 0.0293(2) Uani 1 1 d . . . . .
H1 H 1.222(5) 0.812(4) 0.797(2) 0.035 Uiso 1 1 d . U . . .
Al1 Al 0.49432(11) 0.65920(9) 0.29450(5) 0.0290(2) Uani 1 1 d . . . . .
F1 F 0.4144(4) 0.3903(3) 0.35615(18) 0.0724(11) Uani 1 1 d . . . . .
F2 F 0.4746(4) 0.3083(2) 0.2784(2) 0.0730(11) Uani 1 1 d . . . . .
F3 F 0.3217(3) 0.4079(3) 0.2626(2) 0.0666(10) Uani 1 1 d . . . . .
F4 F 0.6550(4) 0.3975(3) 0.34096(19) 0.0763(11) Uani 1 1 d . . . . .
F5 F 0.7132(3) 0.5064(3) 0.2689(2) 0.0662(10) Uani 1 1 d . . . . .
F6 F 0.6901(3) 0.3734(2) 0.23858(18) 0.0598(8) Uani 1 1 d . . . . .
F7 F 0.4017(3) 0.5351(3) 0.16641(15) 0.0606(9) Uani 1 1 d . . . . .
F8 F 0.5931(3) 0.5285(3) 0.15451(16) 0.0653(10) Uani 1 1 d . . . . .
F9 F 0.4986(3) 0.4061(3) 0.15740(17) 0.0606(9) Uani 1 1 d . . . . .
F10 F 0.7442(4) 0.6940(4) 0.1734(3) 0.0992(16) Uani 1 1 d . . . . .
F11 F 0.7351(4) 0.8083(3) 0.22952(18) 0.0814(14) Uani 1 1 d . . . . .
F12 F 0.7456(4) 0.8293(3) 0.12175(19) 0.0841(14) Uani 1 1 d . . . . .
F13 F 0.5302(5) 0.8568(4) 0.06094(17) 0.1043(19) Uani 1 1 d . . . . .
F14 F 0.5823(5) 0.7140(3) 0.07383(18) 0.0948(17) Uani 1 1 d . . . . .
F15 F 0.4044(4) 0.7608(4) 0.10217(18) 0.0917(16) Uani 1 1 d . . . . .
F16 F 0.5129(4) 0.8721(3) 0.26314(16) 0.0714(11) Uani 1 1 d . . . . .
F17 F 0.5679(4) 0.9466(3) 0.16941(19) 0.0779(12) Uani 1 1 d . . . . .
F18 F 0.3931(4) 0.8938(3) 0.1813(3) 0.0907(14) Uani 1 1 d . . . . .
F19 F 0.2820(4) 0.6028(3) 0.4366(2) 0.0906(15) Uani 1 1 d . . . . .
F20 F 0.2213(4) 0.5441(3) 0.3532(3) 0.0997(17) Uani 1 1 d . . . . .
F21 F 0.0982(3) 0.6245(3) 0.4093(2) 0.0770(12) Uani 1 1 d . . . . .
F22 F 0.1888(4) 0.7861(4) 0.23113(18) 0.0836(13) Uani 1 1 d . . . . .
F23 F 0.2444(3) 0.6453(3) 0.2322(2) 0.0800(13) Uani 1 1 d . . . . .
F24 F 0.0711(3) 0.6859(4) 0.2732(2) 0.0879(15) Uani 1 1 d . . . . .
F25 F 0.0762(3) 0.8059(3) 0.36388(19) 0.0641(9) Uani 1 1 d . . . . .
F26 F 0.2226(3) 0.7837(3) 0.43197(16) 0.0658(9) Uani 1 1 d . . . . .
F27 F 0.2445(4) 0.8632(2) 0.33684(19) 0.0667(10) Uani 1 1 d . . . . .
F28 F 0.6356(4) 0.7798(3) 0.49072(19) 0.0833(13) Uani 1 1 d . . . . .
F29 F 0.5409(5) 0.8246(3) 0.3995(2) 0.0865(14) Uani 1 1 d . . . . .
F30 F 0.4806(3) 0.7125(4) 0.46786(18) 0.0843(14) Uani 1 1 d . . . . .
F31 F 0.8473(3) 0.7034(4) 0.44865(19) 0.0909(16) Uani 1 1 d . . . . .
F32 F 0.7790(4) 0.8068(3) 0.36967(19) 0.0899(16) Uani 1 1 d . . . . .
F33 F 0.8456(3) 0.6740(4) 0.34647(18) 0.0811(14) Uani 1 1 d . . . . .
F34 F 0.7567(5) 0.5339(3) 0.4242(2) 0.0866(13) Uani 1 1 d . . . . .
F35 F 0.6808(5) 0.5946(3) 0.51092(17) 0.0906(15) Uani 1 1 d . . . . .
F36 F 0.5648(5) 0.5475(3) 0.44150(19) 0.0877(15) Uani 1 1 d . . . . .
O1 O 0.4782(3) 0.5444(2) 0.29012(14) 0.0365(6) Uani 1 1 d . . . . .
O2 O 0.5176(3) 0.7115(2) 0.21358(14) 0.0411(8) Uani 1 1 d . . . . .
O3 O 0.3641(3) 0.7051(2) 0.32970(14) 0.0344(6) Uani 1 1 d . . . . .
O4 O 0.6134(3) 0.6770(2) 0.34201(13) 0.0364(6) Uani 1 1 d . . . . .
N1 N 1.0105(4) 0.8829(3) 0.81288(17) 0.0392(8) Uani 1 1 d . . . . .
H1A H 0.934853 0.874049 0.806997 0.047 Uiso 1 1 calc R U . . .
N2 N 1.0739(3) 0.6920(2) 0.84290(15) 0.0293(7) Uani 1 1 d . . . . .
N3 N 1.0823(3) 0.7736(2) 0.71055(15) 0.0289(7) Uani 1 1 d . . . . .
N4 N 1.0193(4) 0.5395(3) 0.85647(17) 0.0377(8) Uani 1 1 d . . . . .
N5 N 1.0349(4) 0.6784(3) 0.63114(17) 0.0382(8) Uani 1 1 d . . . . .
C1 C 1.0252(5) 0.9716(3) 0.8373(2) 0.0421(10) Uani 1 1 d . . . . .
C2 C 0.9121(7) 0.9974(5) 0.8785(4) 0.0729(19) Uani 1 1 d . . . . .
H2A H 0.841902 1.002615 0.850007 0.109 Uiso 1 1 calc R U . . .
H2B H 0.920327 1.056146 0.895026 0.109 Uiso 1 1 calc R U . . .
H2C H 0.901926 0.949881 0.916718 0.109 Uiso 1 1 calc R U . . .
C3 C 1.1337(6) 0.9646(4) 0.8822(3) 0.0601(15) Uani 1 1 d . . . . .
H3A H 1.127716 0.913018 0.917797 0.090 Uiso 1 1 calc R U . . .
H3B H 1.135847 1.021476 0.902342 0.090 Uiso 1 1 calc R U . . .
H3C H 1.207318 0.954996 0.855158 0.090 Uiso 1 1 calc R U . . .
C4 C 1.0402(5) 1.0451(4) 0.7773(3) 0.0519(12) Uani 1 1 d . . . . .
H4A H 1.114988 1.030636 0.752593 0.078 Uiso 1 1 calc R U . . .
H4B H 1.043143 1.104849 0.793359 0.078 Uiso 1 1 calc R U . . .
H4C H 0.972213 1.047102 0.747600 0.078 Uiso 1 1 calc R U . . .
C5 C 1.0517(4) 0.7036(3) 0.91336(17) 0.0304(8) Uani 1 1 d . . . . .
C6 C 1.1497(4) 0.7094(3) 0.95465(18) 0.0328(8) Uani 1 1 d . . . . .
C7 C 1.1247(4) 0.7346(3) 1.01839(19) 0.0389(10) Uani 1 1 d . . . . .
H7 H 1.189456 0.741279 1.046289 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0091(5) 0.7501(3) 1.0423(2) 0.0426(10) Uani 1 1 d . . . . .
H8 H 0.994567 0.767390 1.086004 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9132(4) 0.7402(3) 1.0019(2) 0.0401(10) Uani 1 1 d . . . . .
H9 H 0.833320 0.749650 1.018765 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9325(4) 0.7170(3) 0.93760(19) 0.0362(9) Uani 1 1 d . . . . .
C11 C 0.8237(4) 0.7049(4) 0.8969(2) 0.0409(10) Uani 1 1 d . . . . .
H11 H 0.851974 0.695999 0.850170 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7303(5) 0.7868(4) 0.8928(3) 0.0538(13) Uani 1 1 d . . . . .
H12A H 0.696737 0.793417 0.937797 0.081 Uiso 1 1 calc R U . . .
H12B H 0.665909 0.776816 0.863272 0.081 Uiso 1 1 calc R U . . .
H12C H 0.768533 0.842548 0.874562 0.081 Uiso 1 1 calc R U . . .
C13 C 0.7647(5) 0.6180(4) 0.9285(3) 0.0536(13) Uani 1 1 d . . . . .
H13A H 0.825855 0.566511 0.934801 0.080 Uiso 1 1 calc R U . . .
H13B H 0.703157 0.603802 0.898619 0.080 Uiso 1 1 calc R U . . .
H13C H 0.727494 0.628323 0.972078 0.080 Uiso 1 1 calc R U . . .
C14 C 1.2801(4) 0.6876(3) 0.9342(2) 0.0387(10) Uani 1 1 d . . . . .
H14 H 1.281852 0.666124 0.888943 0.046 Uiso 1 1 calc R U . . .
C15 C 1.3559(4) 0.7698(4) 0.9297(2) 0.0474(12) Uani 1 1 d . . . . .
H15A H 1.328488 0.815673 0.892655 0.071 Uiso 1 1 calc R U . . .
H15B H 1.440333 0.749864 0.921682 0.071 Uiso 1 1 calc R U . . .
H15C H 1.347713 0.796589 0.972018 0.071 Uiso 1 1 calc R U . . .
C16 C 1.3379(5) 0.6096(4) 0.9843(2) 0.0482(12) Uani 1 1 d . . . . .
H16A H 1.420352 0.593757 0.969183 0.072 Uiso 1 1 calc R U . . .
H16B H 1.291273 0.555725 0.986625 0.072 Uiso 1 1 calc R U . . .
H16C H 1.338806 0.629696 1.028949 0.072 Uiso 1 1 calc R U . . .
C17 C 1.0403(3) 0.6178(3) 0.81515(19) 0.0296(8) Uani 1 1 d . . . . .
C18 C 1.0288(4) 0.6186(3) 0.74629(19) 0.0321(8) Uani 1 1 d . . . . .
H18 H 1.004600 0.564111 0.731962 0.039 Uiso 1 1 calc R U . . .
C19 C 1.0490(4) 0.6915(3) 0.69540(18) 0.0298(8) Uani 1 1 d . . . . .
C20 C 1.0984(5) 0.5035(3) 0.9116(2) 0.0428(10) Uani 1 1 d . . . . .
H20A H 1.168067 0.540166 0.909825 0.064 Uiso 1 1 calc R U . . .
H20B H 1.125533 0.439701 0.907345 0.064 Uiso 1 1 calc R U . . .
H20C H 1.054732 0.506468 0.954563 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9549(5) 0.4687(3) 0.8312(2) 0.0494(13) Uani 1 1 d . . . . .
H21A H 0.888985 0.497708 0.803185 0.074 Uiso 1 1 calc R U . . .
H21B H 0.922313 0.428658 0.869241 0.074 Uiso 1 1 calc R U . . .
H21C H 1.010235 0.432277 0.804390 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9688(5) 0.6025(4) 0.6154(2) 0.0471(12) Uani 1 1 d . . . . .
H22A H 1.022019 0.546146 0.619370 0.071 Uiso 1 1 calc R U . . .
H22B H 0.939842 0.615999 0.569433 0.071 Uiso 1 1 calc R U . . .
H22C H 0.900345 0.594476 0.646958 0.071 Uiso 1 1 calc R U . . .
C23 C 1.1087(5) 0.7177(4) 0.5747(2) 0.0474(12) Uani 1 1 d . . . . .
H23A H 1.170352 0.752012 0.591525 0.071 Uiso 1 1 calc R U . . .
H23B H 1.057974 0.759102 0.543440 0.071 Uiso 1 1 calc R U . . .
H23C H 1.147396 0.668456 0.551333 0.071 Uiso 1 1 calc R U . . .
C24 C 1.0698(4) 0.8576(3) 0.66325(17) 0.0294(8) Uani 1 1 d . . . . .
C25 C 1.1729(4) 0.9018(3) 0.64001(18) 0.0338(8) Uani 1 1 d . . . . .
C26 C 1.1562(5) 0.9848(3) 0.5976(2) 0.0420(10) Uani 1 1 d . . . . .
H26 H 1.224115 1.017229 0.582212 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0431(5) 1.0206(3) 0.5778(2) 0.0444(11) Uani 1 1 d . . . . .
H27 H 1.033751 1.076544 0.548517 0.053 Uiso 1 1 calc R U . . .
C28 C 0.9442(4) 0.9749(3) 0.6006(2) 0.0402(9) Uani 1 1 d . . . . .
H28 H 0.867136 0.999731 0.586044 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9529(4) 0.8940(3) 0.64407(18) 0.0341(8) Uani 1 1 d . . . . .
C30 C 0.8390(4) 0.8489(3) 0.6682(2) 0.0367(9) Uani 1 1 d . . . . .
H30 H 0.861464 0.794577 0.701757 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7781(5) 0.8148(4) 0.6095(3) 0.0545(13) Uani 1 1 d . . . . .
H31A H 0.749258 0.867440 0.577725 0.082 Uiso 1 1 calc R U . . .
H31B H 0.710240 0.779849 0.626804 0.082 Uiso 1 1 calc R U . . .
H31C H 0.836210 0.775492 0.586432 0.082 Uiso 1 1 calc R U . . .
C32 C 0.7491(4) 0.9122(4) 0.7019(3) 0.0482(11) Uani 1 1 d . . . . .
H32A H 0.789146 0.939022 0.736454 0.072 Uiso 1 1 calc R U . . .
H32B H 0.683472 0.877327 0.722654 0.072 Uiso 1 1 calc R U . . .
H32C H 0.716789 0.961220 0.668174 0.072 Uiso 1 1 calc R U . . .
C33 C 1.3002(4) 0.8641(4) 0.6568(2) 0.0415(10) Uani 1 1 d . . . . .
H33 H 1.296393 0.803055 0.684611 0.050 Uiso 1 1 calc R U . . .
C34 C 1.3611(5) 0.9279(4) 0.6980(3) 0.0530(13) Uani 1 1 d . . . . .
H34A H 1.367177 0.987756 0.671106 0.080 Uiso 1 1 calc R U . . .
H34B H 1.441669 0.901000 0.709924 0.080 Uiso 1 1 calc R U . . .
H34C H 1.313279 0.935386 0.739042 0.080 Uiso 1 1 calc R U . . .
C35 C 1.3780(5) 0.8515(5) 0.5934(3) 0.0587(14) Uani 1 1 d . . . . .
H35A H 1.340051 0.811170 0.566716 0.088 Uiso 1 1 calc R U . . .
H35B H 1.457750 0.824045 0.606542 0.088 Uiso 1 1 calc R U . . .
H35C H 1.385832 0.911192 0.566578 0.088 Uiso 1 1 calc R U . . .
C36 C 0.5127(4) 0.4687(3) 0.2618(2) 0.0387(9) Uani 1 1 d . . . . .
C37 C 0.4312(5) 0.3921(4) 0.2905(3) 0.0528(12) Uani 1 1 d . . . . .
C38 C 0.6461(5) 0.4360(4) 0.2769(3) 0.0531(12) Uani 1 1 d . . . . .
C39 C 0.5005(5) 0.4854(4) 0.1830(3) 0.0498(12) Uani 1 1 d . . . . .
C40 C 0.5587(5) 0.7838(4) 0.1743(2) 0.0442(11) Uani 1 1 d . . . . .
C41 C 0.6994(6) 0.7785(6) 0.1746(3) 0.0658(18) Uani 1 1 d . . . . .
C42 C 0.5179(7) 0.7803(5) 0.1013(3) 0.071(2) Uani 1 1 d . . . . .
C43 C 0.5093(6) 0.8754(5) 0.1974(3) 0.0616(15) Uani 1 1 d . . . . .
C44 C 0.2443(4) 0.7030(3) 0.3373(2) 0.0366(9) Uani 1 1 d . . . . .
C45 C 0.2109(5) 0.6183(4) 0.3851(3) 0.0597(15) Uani 1 1 d . . . . .
C46 C 0.1844(5) 0.7047(5) 0.2678(3) 0.0612(16) Uani 1 1 d . . . . .
C47 C 0.1959(5) 0.7905(4) 0.3679(2) 0.0441(10) Uani 1 1 d . . . . .
C48 C 0.6574(4) 0.6836(4) 0.4029(2) 0.0409(10) Uani 1 1 d . . . . .
C49 C 0.5766(6) 0.7523(5) 0.4406(3) 0.0611(16) Uani 1 1 d . . . . .
C50 C 0.7855(6) 0.7171(6) 0.3918(3) 0.0641(17) Uani 1 1 d . . . . .
C51 C 0.6639(7) 0.5889(5) 0.4459(3) 0.0639(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.671(4) . ?
Si1 N2 1.761(3) . ?
Si1 N3 1.775(3) . ?
Al1 O4 1.721(3) . ?
Al1 O3 1.724(3) . ?
Al1 O2 1.726(3) . ?
Al1 O1 1.732(3) . ?
F1 C37 1.321(6) . ?
F2 C37 1.341(6) . ?
F3 C37 1.356(7) . ?
F4 C38 1.341(7) . ?
F5 C38 1.320(7) . ?
F6 C38 1.331(6) . ?
F7 C39 1.307(6) . ?
F8 C39 1.331(6) . ?
F9 C39 1.340(6) . ?
F10 C41 1.311(9) . ?
F11 C41 1.324(7) . ?
F12 C41 1.330(7) . ?
F13 C42 1.315(7) . ?
F14 C42 1.335(10) . ?
F15 C42 1.323(8) . ?
F16 C43 1.317(7) . ?
F17 C43 1.333(7) . ?
F18 C43 1.348(8) . ?
F19 C45 1.313(8) . ?
F20 C45 1.334(7) . ?
F21 C45 1.335(6) . ?
F22 C46 1.329(8) . ?
F23 C46 1.327(7) . ?
F24 C46 1.316(6) . ?
F25 C47 1.343(6) . ?
F26 C47 1.319(6) . ?
F27 C47 1.316(6) . ?
F28 C49 1.345(5) . ?
F29 C49 1.307(7) . ?
F30 C49 1.331(8) . ?
F31 C50 1.339(6) . ?
F32 C50 1.337(9) . ?
F33 C50 1.313(8) . ?
F34 C51 1.360(8) . ?
F35 C51 1.339(6) . ?
F36 C51 1.318(8) . ?
O1 C36 1.342(5) . ?
O2 C40 1.343(5) . ?
O3 C44 1.345(5) . ?
O4 C48 1.352(5) . ?
N1 C1 1.479(6) . ?
N2 C17 1.375(5) . ?
N2 C5 1.456(5) . ?
N3 C19 1.369(5) . ?
N3 C24 1.462(5) . ?
N4 C17 1.363(5) . ?
N4 C20 1.460(5) . ?
N4 C21 1.467(5) . ?
N5 C19 1.345(5) . ?
N5 C22 1.463(5) . ?
N5 C23 1.463(5) . ?
C1 C3 1.525(7) . ?
C1 C4 1.527(6) . ?
C1 C2 1.535(8) . ?
C5 C10 1.410(6) . ?
C5 C6 1.412(5) . ?
C6 C7 1.390(6) . ?
C6 C14 1.522(6) . ?
C7 C8 1.375(7) . ?
C8 C9 1.395(6) . ?
C9 C10 1.382(6) . ?
C10 C11 1.524(6) . ?
C11 C12 1.529(7) . ?
C11 C13 1.542(7) . ?
C14 C15 1.525(6) . ?
C14 C16 1.544(6) . ?
C17 C18 1.391(5) . ?
C18 C19 1.411(5) . ?
C24 C25 1.405(5) . ?
C24 C29 1.420(6) . ?
C25 C26 1.402(6) . ?
C25 C33 1.519(6) . ?
C26 C27 1.384(7) . ?
C27 C28 1.374(7) . ?
C28 C29 1.384(6) . ?
C29 C30 1.519(6) . ?
C30 C32 1.519(7) . ?
C30 C31 1.539(6) . ?
C33 C35 1.539(6) . ?
C33 C34 1.541(6) . ?
C36 C37 1.549(7) . ?
C36 C38 1.558(6) . ?
C36 C39 1.577(6) . ?
C40 C43 1.541(9) . ?
C40 C42 1.558(6) . ?
C40 C41 1.569(8) . ?
C44 C45 1.536(7) . ?
C44 C47 1.552(7) . ?
C44 C46 1.566(7) . ?
C48 C51 1.543(8) . ?
C48 C50 1.551(7) . ?
C48 C49 1.557(8) . ?

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 Si1 N2 111.89(18) . . ?
N1 Si1 N3 110.36(18) . . ?
N2 Si1 N3 103.27(16) . . ?
O4 Al1 O3 108.76(15) . . ?
O4 Al1 O2 108.49(15) . . ?
O3 Al1 O2 110.81(18) . . ?
O4 Al1 O1 113.17(17) . . ?
O3 Al1 O1 108.07(15) . . ?
O2 Al1 O1 107.55(16) . . ?
C36 O1 Al1 148.3(3) . . ?
C40 O2 Al1 146.6(3) . . ?
C44 O3 Al1 146.6(3) . . ?
C48 O4 Al1 149.1(3) . . ?
C1 N1 Si1 134.6(3) . . ?
C17 N2 C5 123.0(3) . . ?
C17 N2 Si1 122.5(2) . . ?
C5 N2 Si1 111.9(3) . . ?
C19 N3 C24 122.4(3) . . ?
C19 N3 Si1 123.2(2) . . ?
C24 N3 Si1 112.3(3) . . ?
C17 N4 C20 121.7(4) . . ?
C17 N4 C21 119.7(3) . . ?
C20 N4 C21 113.2(4) . . ?
C19 N5 C22 120.4(4) . . ?
C19 N5 C23 123.9(4) . . ?
C22 N5 C23 113.4(4) . . ?
N1 C1 C3 110.9(4) . . ?
N1 C1 C4 109.4(4) . . ?
C3 C1 C4 109.9(4) . . ?
N1 C1 C2 108.4(4) . . ?
C3 C1 C2 108.8(5) . . ?
C4 C1 C2 109.4(5) . . ?
C10 C5 C6 121.0(4) . . ?
C10 C5 N2 119.3(3) . . ?
C6 C5 N2 119.4(3) . . ?
C7 C6 C5 117.7(4) . . ?
C7 C6 C14 118.3(4) . . ?
C5 C6 C14 124.0(4) . . ?
C8 C7 C6 122.0(4) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 121.1(4) . . ?
C9 C10 C5 118.6(4) . . ?
C9 C10 C11 118.3(4) . . ?
C5 C10 C11 123.1(4) . . ?
C10 C11 C12 113.5(4) . . ?
C10 C11 C13 108.8(4) . . ?
C12 C11 C13 109.4(4) . . ?
C6 C14 C15 113.4(4) . . ?
C6 C14 C16 110.3(4) . . ?
C15 C14 C16 108.7(4) . . ?
N4 C17 N2 118.9(3) . . ?
N4 C17 C18 118.4(4) . . ?
N2 C17 C18 122.7(3) . . ?
C17 C18 C19 127.1(4) . . ?
N5 C19 N3 120.5(4) . . ?
N5 C19 C18 118.2(4) . . ?
N3 C19 C18 121.3(3) . . ?
C25 C24 C29 121.9(4) . . ?
C25 C24 N3 119.3(4) . . ?
C29 C24 N3 118.8(3) . . ?
C26 C25 C24 117.4(4) . . ?
C26 C25 C33 118.6(4) . . ?
C24 C25 C33 124.1(4) . . ?
C27 C26 C25 121.4(4) . . ?
C28 C27 C26 119.7(4) . . ?
C27 C28 C29 122.3(5) . . ?
C28 C29 C24 117.2(4) . . ?
C28 C29 C30 119.1(4) . . ?
C24 C29 C30 123.7(4) . . ?
C32 C30 C29 112.8(4) . . ?
C32 C30 C31 108.8(4) . . ?
C29 C30 C31 110.8(4) . . ?
C25 C33 C35 112.2(4) . . ?
C25 C33 C34 110.8(4) . . ?
C35 C33 C34 108.7(4) . . ?
O1 C36 C37 108.4(4) . . ?
O1 C36 C38 111.4(4) . . ?
C37 C36 C38 109.2(4) . . ?
O1 C36 C39 111.7(4) . . ?
C37 C36 C39 108.4(4) . . ?
C38 C36 C39 107.6(4) . . ?
F1 C37 F2 107.9(5) . . ?
F1 C37 F3 107.1(5) . . ?
F2 C37 F3 107.1(5) . . ?
F1 C37 C36 111.1(4) . . ?
F2 C37 C36 113.4(4) . . ?
F3 C37 C36 109.8(5) . . ?
F5 C38 F6 109.7(5) . . ?
F5 C38 F4 107.3(4) . . ?
F6 C38 F4 107.0(5) . . ?
F5 C38 C36 110.3(5) . . ?
F6 C38 C36 112.6(4) . . ?
F4 C38 C36 109.8(5) . . ?
F7 C39 F8 108.5(5) . . ?
F7 C39 F9 108.0(4) . . ?
F8 C39 F9 107.8(5) . . ?
F7 C39 C36 110.8(4) . . ?
F8 C39 C36 110.3(4) . . ?
F9 C39 C36 111.3(5) . . ?
O2 C40 C43 112.0(4) . . ?
O2 C40 C42 107.9(4) . . ?
C43 C40 C42 108.9(5) . . ?
O2 C40 C41 110.3(5) . . ?
C43 C40 C41 108.7(5) . . ?
C42 C40 C41 108.9(5) . . ?
F10 C41 F11 108.7(7) . . ?
F10 C41 F12 107.5(6) . . ?
F11 C41 F12 107.8(5) . . ?
F10 C41 C40 110.6(5) . . ?
F11 C41 C40 109.8(5) . . ?
F12 C41 C40 112.2(6) . . ?
F13 C42 F15 108.8(7) . . ?
F13 C42 F14 106.9(6) . . ?
F15 C42 F14 107.0(6) . . ?
F13 C42 C40 113.6(5) . . ?
F15 C42 C40 110.0(5) . . ?
F14 C42 C40 110.3(6) . . ?
F16 C43 F17 108.3(5) . . ?
F16 C43 F18 106.3(6) . . ?
F17 C43 F18 106.9(6) . . ?
F16 C43 C40 111.1(5) . . ?
F17 C43 C40 113.3(5) . . ?
F18 C43 C40 110.6(5) . . ?
O3 C44 C45 111.0(4) . . ?
O3 C44 C47 107.6(4) . . ?
C45 C44 C47 109.0(4) . . ?
O3 C44 C46 110.9(4) . . ?
C45 C44 C46 110.2(5) . . ?
C47 C44 C46 108.0(4) . . ?
F19 C45 F21 107.5(6) . . ?
F19 C45 F20 107.6(6) . . ?
F21 C45 F20 106.1(5) . . ?
F19 C45 C44 111.2(4) . . ?
F21 C45 C44 113.7(5) . . ?
F20 C45 C44 110.4(5) . . ?
F24 C46 F23 108.8(5) . . ?
F24 C46 F22 107.3(6) . . ?
F23 C46 F22 105.9(5) . . ?
F24 C46 C44 113.2(5) . . ?
F23 C46 C44 110.1(5) . . ?
F22 C46 C44 111.3(5) . . ?
F27 C47 F26 107.5(5) . . ?
F27 C47 F25 107.6(5) . . ?
F26 C47 F25 107.6(4) . . ?
F27 C47 C44 110.8(4) . . ?
F26 C47 C44 110.6(4) . . ?
F25 C47 C44 112.5(4) . . ?
O4 C48 C51 109.9(4) . . ?
O4 C48 C50 108.0(4) . . ?
C51 C48 C50 109.4(5) . . ?
O4 C48 C49 111.0(4) . . ?
C51 C48 C49 108.8(5) . . ?
C50 C48 C49 109.7(5) . . ?
F29 C49 F30 108.8(6) . . ?
F29 C49 F28 108.4(6) . . ?
F30 C49 F28 107.3(5) . . ?
F29 C49 C48 110.9(5) . . ?
F30 C49 C48 110.1(5) . . ?
F28 C49 C48 111.2(5) . . ?
F33 C50 F32 107.9(5) . . ?
F33 C50 F31 108.4(6) . . ?
F32 C50 F31 108.2(6) . . ?
F33 C50 C48 110.4(5) . . ?
F32 C50 C48 109.9(6) . . ?
F31 C50 C48 111.8(5) . . ?
F36 C51 F35 108.1(5) . . ?
F36 C51 F34 107.3(6) . . ?
F35 C51 F34 107.4(6) . . ?
F36 C51 C48 111.0(5) . . ?
F35 C51 C48 112.3(6) . . ?
F34 C51 C48 110.5(5) . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_078hdmaf18
_database_code_depnum_ccdc_archive 'CCDC 1981268'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C16 Al F36 O4, C31 H47 N4 Sn'
_chemical_formula_sum            'C47 H47 Al F36 N4 O4 Sn'
_chemical_formula_weight         1561.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.26100(10)
_cell_length_b                   19.80550(10)
_cell_length_c                   18.81110(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.1710(10)
_cell_angle_gamma                90
_cell_volume                     5898.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    44280
_cell_measurement_theta_min      3.5300
_cell_measurement_theta_max      76.1280

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.080
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.49243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            93156
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.574
_diffrn_reflns_theta_max         76.304
_diffrn_reflns_theta_full        67.684
_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             12311
_reflns_number_gt                11559
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_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)+(0.0743P)²+10.5877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12311
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     2790
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.54572(5) 0.24864(4) 0.37949(4) 0.01617(17) Uani 1 1 d . . . . .
O1 O 0.64079(15) 0.25551(10) 0.35154(12) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.56826(15) 0.26012(11) 0.47232(11) 0.0267(5) Uani 1 1 d . . . . .
O3 O 0.50534(14) 0.17004(11) 0.35231(12) 0.0297(5) Uani 1 1 d . . . . .
O4 O 0.47315(14) 0.30856(12) 0.33930(13) 0.0318(5) Uani 1 1 d . . . . .
C32 C 0.68367(18) 0.23904(15) 0.30175(15) 0.0212(5) Uani 1 1 d . . . . .
C33 C 0.76891(19) 0.27775(17) 0.31793(16) 0.0312(6) Uani 1 1 d D U . . .
C34 C 0.70312(19) 0.16166(17) 0.30409(16) 0.0319(6) Uani 1 1 d D U . . .
C35 C 0.6347(2) 0.25702(16) 0.22281(17) 0.0299(7) Uani 1 1 d D U . . .
C36 C 0.6212(2) 0.25109(14) 0.53752(16) 0.0233(6) Uani 1 1 d D U . . .
C40 C 0.43683(19) 0.12932(16) 0.34015(16) 0.0266(6) Uani 1 1 d D U . . .
C44 C 0.44436(19) 0.37198(16) 0.33531(17) 0.0284(6) Uani 1 1 d D U . . .
F1 F 0.75822(13) 0.34128(10) 0.33592(12) 0.0381(6) Uani 0.947(4) 1 d D U P A 1
F2 F 0.82463(13) 0.24903(11) 0.37367(11) 0.0331(5) Uani 0.947(4) 1 d D U P A 1
F3 F 0.80613(13) 0.27857(13) 0.26098(11) 0.0377(6) Uani 0.947(4) 1 d D U P A 1
F4 F 0.72296(16) 0.13944(11) 0.37242(11) 0.0424(6) Uani 0.948(4) 1 d D U P B 1
F5 F 0.76703(13) 0.14625(11) 0.27281(12) 0.0374(5) Uani 0.948(4) 1 d D U P B 1
F6 F 0.63614(13) 0.12605(11) 0.26849(12) 0.0390(5) Uani 0.948(4) 1 d D U P B 1
F7 F 0.66684(13) 0.22783(13) 0.17133(10) 0.0374(5) Uani 0.963(3) 1 d D U P C 1
F8 F 0.55391(12) 0.23992(12) 0.21268(11) 0.0361(5) Uani 0.963(3) 1 d D U P C 1
F9 F 0.63693(14) 0.32371(11) 0.21191(11) 0.0395(5) Uani 0.963(3) 1 d D U P C 1
F10 F 0.4631(16) 0.2601(14) 0.5241(15) 0.026(5) Uani 0.056(3) 1 d D U P D 1
F11 F 0.523(2) 0.2491(16) 0.6323(15) 0.035(6) Uani 0.056(3) 1 d D U P D 1
F12 F 0.542(2) 0.3357(13) 0.5764(18) 0.034(6) Uani 0.056(3) 1 d D U P D 1
F13 F 0.715(3) 0.332(2) 0.6070(16) 0.053(7) Uani 0.056(3) 1 d D U P D 1
F14 F 0.743(3) 0.283(2) 0.512(3) 0.067(8) Uani 0.056(3) 1 d D U P D 1
F15 F 0.649(3) 0.3632(17) 0.4979(19) 0.050(7) Uani 0.056(3) 1 d D U P D 1
F16 F 0.644(2) 0.1478(18) 0.6246(19) 0.050(7) Uani 0.056(3) 1 d D U P D 1
F17 F 0.7470(17) 0.2043(19) 0.5973(19) 0.048(7) Uani 0.056(3) 1 d D U P D 1
F18 F 0.664(3) 0.144(3) 0.5144(17) 0.052(8) Uani 0.056(3) 1 d D U P D 1
F19 F 0.5362(4) 0.0428(4) 0.3942(4) 0.0543(16) Uani 0.542(5) 1 d D U P E 1
F20 F 0.4060(9) 0.0122(6) 0.3347(6) 0.057(2) Uani 0.542(5) 1 d D U P E 1
F21 F 0.4917(3) 0.0404(3) 0.2774(3) 0.0693(17) Uani 0.542(5) 1 d D U P E 1
F22 F 0.4180(4) 0.1523(4) 0.2142(3) 0.0623(16) Uani 0.542(5) 1 d D U P E 1
F23 F 0.3175(8) 0.1000(7) 0.2398(7) 0.047(2) Uani 0.542(5) 1 d D U P E 1
F24 F 0.3310(3) 0.1985(2) 0.2716(3) 0.0579(14) Uani 0.542(5) 1 d D U P E 1
F25 F 0.3869(6) 0.2021(3) 0.4197(4) 0.0504(18) Uani 0.542(5) 1 d D U P E 1
F26 F 0.4307(4) 0.1048(3) 0.4620(2) 0.0640(15) Uani 0.542(5) 1 d D U P E 1
F27 F 0.3102(5) 0.1148(5) 0.3849(4) 0.0381(16) Uani 0.542(5) 1 d D U P E 1
F28 F 0.3394(5) 0.3389(4) 0.2385(5) 0.079(3) Uani 0.564(11) 1 d D U P F 1
F29 F 0.3044(4) 0.3555(4) 0.3434(7) 0.085(2) Uani 0.564(11) 1 d D U P F 1
F30 F 0.3274(7) 0.4405(4) 0.2760(6) 0.074(3) Uani 0.564(11) 1 d D U P F 1
F31 F 0.5793(5) 0.4052(4) 0.3190(4) 0.0520(16) Uani 0.564(11) 1 d D U P F 1
F32 F 0.4794(6) 0.4036(5) 0.2252(4) 0.063(2) Uani 0.564(11) 1 d D U P F 1
F33 F 0.4869(7) 0.4838(4) 0.3034(5) 0.0468(16) Uani 0.564(11) 1 d D U P F 1
F34 F 0.4109(6) 0.4633(3) 0.4136(4) 0.0639(18) Uani 0.564(11) 1 d D U P F 1
F35 F 0.5347(5) 0.4181(3) 0.4465(3) 0.0612(17) Uani 0.564(11) 1 d D U P F 1
F36 F 0.4235(5) 0.3639(4) 0.4566(3) 0.064(2) Uani 0.564(11) 1 d D U P F 1
C37 C 0.5413(13) 0.2679(13) 0.5680(15) 0.030(5) Uani 0.056(3) 1 d D U P D 1
C38 C 0.6814(16) 0.3102(11) 0.5394(17) 0.050(5) Uani 0.056(3) 1 d D U P D 1
C39 C 0.6658(15) 0.1853(11) 0.5721(16) 0.039(5) Uani 0.056(3) 1 d D U P D 1
C41 C 0.4689(5) 0.0544(4) 0.3393(4) 0.0478(18) Uani 0.542(5) 1 d D U P E 1
C42 C 0.3759(5) 0.1442(4) 0.2657(4) 0.0408(16) Uani 0.542(5) 1 d D U P E 1
C43 C 0.3903(4) 0.1367(4) 0.4022(4) 0.0416(15) Uani 0.542(5) 1 d D U P E 1
C45 C 0.3512(5) 0.3781(4) 0.2970(6) 0.056(2) Uani 0.564(11) 1 d D U P F 1
C46 C 0.4979(6) 0.4177(5) 0.2959(5) 0.040(2) Uani 0.564(11) 1 d D U P F 1
C47 C 0.4532(6) 0.4056(4) 0.4129(4) 0.0483(19) Uani 0.564(11) 1 d D U P F 1
F1A F 0.766(2) 0.3379(9) 0.2833(17) 0.042(7) Uani 0.053(4) 1 d D U P A 2
F2A F 0.834(2) 0.2800(18) 0.3764(15) 0.055(8) Uani 0.053(4) 1 d D U P A 2
F3A F 0.789(3) 0.2311(14) 0.2716(16) 0.058(8) Uani 0.053(4) 1 d D U P A 2
F4A F 0.670(2) 0.149(2) 0.2330(7) 0.064(8) Uani 0.052(4) 1 d D U P B 2
F5A F 0.7838(8) 0.1429(19) 0.320(2) 0.045(7) Uani 0.052(4) 1 d D U P B 2
F6A F 0.661(2) 0.1240(19) 0.3434(19) 0.058(8) Uani 0.052(4) 1 d D U P B 2
F7A F 0.672(2) 0.2837(16) 0.1721(18) 0.035(8) Uani 0.037(3) 1 d D U P C 2
F8A F 0.630(2) 0.1891(5) 0.209(2) 0.025(6) Uani 0.037(3) 1 d D U P C 2
F9A F 0.5541(10) 0.2794(18) 0.207(2) 0.036(7) Uani 0.037(3) 1 d D U P C 2
F10A F 0.50295(16) 0.27298(17) 0.58746(14) 0.0564(7) Uani 0.944(3) 1 d D U P D
2
F11A F 0.62342(19) 0.26612(15) 0.66430(12) 0.0514(7) Uani 0.944(3) 1 d D U P D
2
F12A F 0.5922(2) 0.35343(14) 0.59352(14) 0.0572(7) Uani 0.944(3) 1 d D U P D 2
F13A F 0.75528(17) 0.29494(17) 0.60471(13) 0.0551(7) Uani 0.944(3) 1 d . U P D
2
F14A F 0.75440(15) 0.24308(14) 0.50401(13) 0.0438(6) Uani 0.944(3) 1 d . U P D
2
F15A F 0.70016(19) 0.34201(14) 0.50200(14) 0.0514(6) Uani 0.944(3) 1 d . U P D
2
F16A F 0.70048(18) 0.16331(14) 0.61024(13) 0.0514(7) Uani 0.944(3) 1 d D U P D
2
F17A F 0.56586(19) 0.15066(14) 0.57569(15) 0.0548(7) Uani 0.944(3) 1 d D U P D
2
F18A F 0.6437(2) 0.14077(15) 0.49799(14) 0.0467(7) Uani 0.944(3) 1 d D U P D 2
F19A F 0.4677(5) 0.0624(4) 0.4444(4) 0.083(2) Uani 0.458(5) 1 d D U P E 2
F20A F 0.4081(11) 0.0093(9) 0.3580(8) 0.069(3) Uani 0.458(5) 1 d D U P E 2
F21A F 0.5329(6) 0.0421(5) 0.3577(6) 0.070(2) Uani 0.458(5) 1 d D U P E 2
F22A F 0.4567(5) 0.0886(4) 0.2284(4) 0.072(2) Uani 0.458(5) 1 d D U P E 2
F23A F 0.3316(10) 0.0889(9) 0.2435(11) 0.065(4) Uani 0.458(5) 1 d D U P E 2
F24A F 0.3997(5) 0.1881(4) 0.2259(3) 0.0561(16) Uani 0.458(5) 1 d D U P E 2
F25A F 0.3230(3) 0.2107(3) 0.3326(4) 0.0573(16) Uani 0.458(5) 1 d D U P E 2
F26A F 0.3974(9) 0.1829(6) 0.4404(5) 0.068(3) Uani 0.458(5) 1 d D U P E 2
F27A F 0.3080(11) 0.1137(10) 0.3757(10) 0.093(5) Uani 0.458(5) 1 d D U P E 2
F28A F 0.3729(8) 0.3377(5) 0.2112(4) 0.073(3) Uani 0.436(11) 1 d D U P F 2
F29A F 0.2983(4) 0.3424(4) 0.2928(7) 0.071(3) Uani 0.436(11) 1 d D U P F 2
F30A F 0.3355(9) 0.4318(6) 0.2489(6) 0.064(3) Uani 0.436(11) 1 d D U P F 2
F31A F 0.5851(6) 0.4047(6) 0.3534(7) 0.068(3) Uani 0.436(11) 1 d D U P F 2
F32A F 0.5125(7) 0.4133(6) 0.2439(7) 0.067(3) Uani 0.436(11) 1 d D U P F 2
F33A F 0.4936(12) 0.4838(7) 0.3281(8) 0.076(4) Uani 0.436(11) 1 d D U P F 2
F34A F 0.3722(7) 0.4448(5) 0.3952(6) 0.073(3) Uani 0.436(11) 1 d D U P F 2
F35A F 0.4896(9) 0.4056(5) 0.4527(5) 0.075(3) Uani 0.436(11) 1 d D U P F 2
F36A F 0.3837(7) 0.3394(5) 0.4300(6) 0.074(3) Uani 0.436(11) 1 d D U P F 2
C37A C 0.5849(3) 0.2867(2) 0.59727(19) 0.0398(8) Uani 0.944(3) 1 d D U P D 2
C38A C 0.7093(2) 0.2834(2) 0.5379(2) 0.0369(8) Uani 0.944(3) 1 d D U P D 2
C39A C 0.6324(2) 0.17514(19) 0.55566(18) 0.0361(8) Uani 0.944(3) 1 d D U P D 2
C41A C 0.4599(6) 0.0601(5) 0.3734(6) 0.056(2) Uani 0.458(5) 1 d D U P E 2
C42A C 0.4029(6) 0.1267(5) 0.2565(5) 0.048(2) Uani 0.458(5) 1 d D U P E 2
C43A C 0.3642(5) 0.1619(5) 0.3730(5) 0.0473(19) Uani 0.458(5) 1 d D U P E 2
C45A C 0.3633(6) 0.3701(6) 0.2705(6) 0.045(2) Uani 0.436(11) 1 d D U P F 2
C46A C 0.5098(7) 0.4201(7) 0.3139(7) 0.043(3) Uani 0.436(11) 1 d D U P F 2
C47A C 0.4192(8) 0.3904(6) 0.4045(6) 0.053(3) Uani 0.436(11) 1 d D U P F 2
Sn1 Sn 0.22110(2) 0.25498(2) 0.50319(2) 0.01990(8) Uani 1 1 d . . . . .
N1 N 0.13438(13) 0.17976(11) 0.51451(11) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.13248(14) 0.32930(11) 0.51112(11) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.00608(14) 0.13529(12) 0.53168(12) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.00366(14) 0.37388(12) 0.52583(13) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.05517(16) 0.18984(13) 0.52483(13) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.02072(18) 0.25434(12) 0.52972(14) 0.0155(5) Uani 1 1 d . . . . .
H2 H -0.033814 0.254304 0.540041 0.019 Uiso 1 1 calc R U . . .
C3 C 0.05344(16) 0.31858(13) 0.52191(13) 0.0149(5) Uani 1 1 d . . . . .
C4 C 0.04145(18) 0.07439(14) 0.57065(15) 0.0222(5) Uani 1 1 d . . . . .
H4A H 0.050705 0.040332 0.535495 0.033 Uiso 1 1 calc R U . . .
H4B H 0.002032 0.056661 0.598459 0.033 Uiso 1 1 calc R U . . .
H4C H 0.095345 0.085286 0.604168 0.033 Uiso 1 1 calc R U . . .
C5 C -0.08534(18) 0.14249(16) 0.52204(18) 0.0267(6) Uani 1 1 d . . . . .
H5A H -0.097974 0.158931 0.567517 0.040 Uiso 1 1 calc R U . . .
H5B H -0.112533 0.098572 0.509433 0.040 Uiso 1 1 calc R U . . .
H5C H -0.106748 0.174773 0.482693 0.040 Uiso 1 1 calc R U . . .
C6 C -0.08715(17) 0.36533(15) 0.51721(17) 0.0252(6) Uani 1 1 d . . . . .
H6A H -0.107954 0.331499 0.479360 0.038 Uiso 1 1 calc R U . . .
H6B H -0.115685 0.408462 0.502922 0.038 Uiso 1 1 calc R U . . .
H6C H -0.098853 0.350277 0.563542 0.038 Uiso 1 1 calc R U . . .
C7 C 0.03817(19) 0.43097(15) 0.57245(16) 0.0251(6) Uani 1 1 d . . . . .
H7A H 0.089586 0.416785 0.607436 0.038 Uiso 1 1 calc R U . . .
H7B H -0.003627 0.446589 0.598941 0.038 Uiso 1 1 calc R U . . .
H7C H 0.051674 0.467784 0.542209 0.038 Uiso 1 1 calc R U . . .
C8 C 0.15962(16) 0.11540(13) 0.48873(14) 0.0160(5) Uani 1 1 d . . . . .
C9 C 0.12037(17) 0.09335(13) 0.41788(14) 0.0175(5) Uani 1 1 d . . . . .
C10 C 0.14818(17) 0.03272(14) 0.39385(15) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.121542 0.016183 0.346835 0.025 Uiso 1 1 calc R U . . .
C11 C 0.21334(18) -0.00395(14) 0.43646(16) 0.0236(6) Uani 1 1 d . . . . .
H11 H 0.231216 -0.045011 0.418657 0.028 Uiso 1 1 calc R U . . .
C12 C 0.25267(18) 0.01939(14) 0.50542(16) 0.0227(5) Uani 1 1 d . . . . .
H12 H 0.298003 -0.005712 0.534240 0.027 Uiso 1 1 calc R U . . .
C13 C 0.22678(17) 0.07904(14) 0.53312(14) 0.0185(5) Uani 1 1 d . . . . .
C14 C 0.27090(17) 0.10153(15) 0.60980(14) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.239049 0.140957 0.623118 0.026 Uiso 1 1 calc R U . . .
C15 C 0.36169(19) 0.12459(17) 0.61306(17) 0.0292(6) Uani 1 1 d . . . . .
H15A H 0.394215 0.086873 0.599780 0.044 Uiso 1 1 calc R U . . .
H15B H 0.387813 0.139679 0.662686 0.044 Uiso 1 1 calc R U . . .
H15C H 0.361080 0.161966 0.578803 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2714(2) 0.04595(18) 0.66667(17) 0.0328(7) Uani 1 1 d . . . . .
H16A H 0.213569 0.029921 0.663162 0.049 Uiso 1 1 calc R U . . .
H16B H 0.294148 0.064113 0.715663 0.049 Uiso 1 1 calc R U . . .
H16C H 0.306699 0.008315 0.657515 0.049 Uiso 1 1 calc R U . . .
C17 C 0.05193(19) 0.13295(14) 0.36627(14) 0.0220(5) Uani 1 1 d . . . . .
H17 H 0.041251 0.175286 0.391708 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0310(2) 0.09371(17) 0.34552(17) 0.0297(6) Uani 1 1 d . . . . .
H18A H -0.022539 0.052642 0.319025 0.045 Uiso 1 1 calc R U . . .
H18B H -0.074203 0.121894 0.314354 0.045 Uiso 1 1 calc R U . . .
H18C H -0.049563 0.081435 0.389868 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0815(2) 0.15305(18) 0.29721(17) 0.0352(7) Uani 1 1 d . . . . .
H19A H 0.134898 0.177854 0.311096 0.053 Uiso 1 1 calc R U . . .
H19B H 0.038684 0.181802 0.266415 0.053 Uiso 1 1 calc R U . . .
H19C H 0.089730 0.112326 0.270069 0.053 Uiso 1 1 calc R U . . .
C20 C 0.15632(16) 0.39229(13) 0.48159(13) 0.0155(5) Uani 1 1 d . . . . .
C21 C 0.11966(16) 0.40881(13) 0.40810(14) 0.0181(5) Uani 1 1 d . . . . .
C22 C 0.14867(18) 0.46629(14) 0.37902(15) 0.0221(5) Uani 1 1 d . . . . .
H22 H 0.123873 0.478902 0.330104 0.027 Uiso 1 1 calc R U . . .
C23 C 0.21301(18) 0.50560(14) 0.41987(16) 0.0239(6) Uani 1 1 d . . . . .
H23 H 0.232359 0.544381 0.398810 0.029 Uiso 1 1 calc R U . . .
C24 C 0.24891(17) 0.48805(14) 0.49149(15) 0.0211(5) Uani 1 1 d . . . . .
H24 H 0.293294 0.514952 0.519017 0.025 Uiso 1 1 calc R U . . .
C25 C 0.22148(16) 0.43203(13) 0.52396(14) 0.0175(5) Uani 1 1 d . . . . .
C26 C 0.26270(18) 0.41619(14) 0.60325(14) 0.0216(5) Uani 1 1 d . . . . .
H26 H 0.230232 0.378681 0.619660 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2600(2) 0.47764(17) 0.65289(17) 0.0314(7) Uani 1 1 d . . . . .
H27A H 0.292803 0.514704 0.638612 0.047 Uiso 1 1 calc R U . . .
H27B H 0.284222 0.465224 0.703790 0.047 Uiso 1 1 calc R U . . .
H27C H 0.201329 0.492089 0.647846 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3541(2) 0.39250(18) 0.61136(17) 0.0326(7) Uani 1 1 d . . . . .
H28A H 0.354642 0.350351 0.584198 0.049 Uiso 1 1 calc R U . . .
H28B H 0.379937 0.384872 0.663094 0.049 Uiso 1 1 calc R U . . .
H28C H 0.386033 0.427143 0.591973 0.049 Uiso 1 1 calc R U . . .
C29 C 0.05198(18) 0.36587(14) 0.35911(14) 0.0213(5) Uani 1 1 d . . . . .
H29 H 0.042145 0.325002 0.387277 0.026 Uiso 1 1 calc R U . . .
C30 C -0.03162(19) 0.40466(16) 0.33673(17) 0.0282(6) Uani 1 1 d . . . . .
H30A H -0.050774 0.417771 0.380532 0.042 Uiso 1 1 calc R U . . .
H30B H -0.074279 0.375779 0.305963 0.042 Uiso 1 1 calc R U . . .
H30C H -0.023195 0.445216 0.309389 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0811(2) 0.34223(18) 0.29100(17) 0.0337(7) Uani 1 1 d . . . . .
H31A H 0.086960 0.381384 0.260698 0.051 Uiso 1 1 calc R U . . .
H31B H 0.039176 0.311044 0.262916 0.051 Uiso 1 1 calc R U . . .
H31C H 0.135603 0.319172 0.305930 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.716(2) . ?
Al1 O3 1.721(2) . ?
Al1 O4 1.722(2) . ?
Al1 O1 1.748(2) . ?
O1 C32 1.329(4) . ?
O2 C36 1.340(4) . ?
O3 C40 1.352(4) . ?
O4 C44 1.337(4) . ?
C32 C33 1.552(4) . ?
C32 C35 1.558(4) . ?
C32 C34 1.564(4) . ?
C33 F1 1.325(4) . ?
C33 F2A 1.343(8) . ?
C33 F3 1.345(3) . ?
C33 F2 1.346(4) . ?
C33 F1A 1.352(8) . ?
C33 F3A 1.361(8) . ?
C34 F4 1.327(4) . ?
C34 F5A 1.330(8) . ?
C34 F5 1.341(3) . ?
C34 F6 1.341(3) . ?
C34 F6A 1.345(8) . ?
C34 F4A 1.348(8) . ?
C35 F8 1.327(4) . ?
C35 F7 1.333(3) . ?
C35 F9 1.339(4) . ?
C35 F9A 1.350(8) . ?
C35 F7A 1.351(8) . ?
C35 F8A 1.367(8) . ?
C36 C38 1.522(15) . ?
C36 C39A 1.544(4) . ?
C36 C37A 1.552(4) . ?
C36 C39 1.560(15) . ?
C36 C38A 1.567(5) . ?
C36 C37 1.571(16) . ?
C40 C41A 1.518(9) . ?
C40 C43 1.536(7) . ?
C40 C42A 1.545(9) . ?
C40 C42 1.548(8) . ?
C40 C41 1.573(8) . ?
C40 C43A 1.590(8) . ?
C44 C47A 1.496(9) . ?
C44 C45 1.527(8) . ?
C44 C46A 1.549(11) . ?
C44 C46 1.557(9) . ?
C44 C45A 1.580(10) . ?
C44 C47 1.580(9) . ?
F10 C37 1.358(16) . ?
F11 C37 1.363(16) . ?
F12 C37 1.352(16) . ?
F13 C38 1.338(8) . ?
F14 C38 1.343(8) . ?
F15 C38 1.339(8) . ?
F16 C39 1.349(7) . ?
F17 C39 1.350(7) . ?
F18 C39 1.348(7) . ?
F19 C41 1.343(9) . ?
F20 C41 1.309(10) . ?
F21 C41 1.330(9) . ?
F22 C42 1.318(8) . ?
F23 C42 1.301(10) . ?
F24 C42 1.319(8) . ?
F25 C43 1.341(9) . ?
F26 C43 1.326(9) . ?
F27 C43 1.341(8) . ?
F28 C45 1.324(9) . ?
F29 C45 1.359(10) . ?
F30 C45 1.329(9) . ?
F31 C46 1.320(9) . ?
F32 C46 1.323(9) . ?
F33 C46 1.334(9) . ?
F34 C47 1.336(8) . ?
F35 C47 1.355(9) . ?
F36 C47 1.331(9) . ?
F10A C37A 1.332(5) . ?
F11A C37A 1.337(4) . ?
F12A C37A 1.331(5) . ?
F13A C38A 1.328(4) . ?
F14A C38A 1.340(5) . ?
F15A C38A 1.335(5) . ?
F16A C39A 1.348(4) . ?
F17A C39A 1.317(5) . ?
F18A C39A 1.328(4) . ?
F19A C41A 1.313(11) . ?
F20A C41A 1.302(11) . ?
F21A C41A 1.335(11) . ?
F22A C42A 1.350(10) . ?
F23A C42A 1.354(11) . ?
F24A C42A 1.342(10) . ?
F25A C43A 1.315(10) . ?
F26A C43A 1.326(11) . ?
F27A C43A 1.329(12) . ?
F28A C45A 1.327(11) . ?
F29A C45A 1.340(10) . ?
F30A C45A 1.333(11) . ?
F31A C46A 1.315(11) . ?
F32A C46A 1.334(11) . ?
F33A C46A 1.328(12) . ?
F34A C47A 1.310(11) . ?
F35A C47A 1.323(11) . ?
F36A C47A 1.308(11) . ?
Sn1 N2 2.089(2) . ?
Sn1 N1 2.095(2) . ?
N1 C1 1.360(3) . ?
N1 C8 1.456(3) . ?
N2 C3 1.363(3) . ?
N2 C20 1.454(3) . ?
N3 C1 1.367(3) . ?
N3 C4 1.460(3) . ?
N3 C5 1.463(4) . ?
N4 C3 1.374(3) . ?
N4 C6 1.458(3) . ?
N4 C7 1.462(3) . ?
C1 C2 1.406(4) . ?
C2 C3 1.400(4) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.409(4) . ?
C8 C13 1.412(4) . ?
C9 C10 1.394(4) . ?
C9 C17 1.518(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.524(4) . ?
C14 C15 1.533(4) . ?
C14 C16 1.534(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(4) . ?
C17 C19 1.537(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.412(4) . ?
C20 C21 1.414(4) . ?
C21 C22 1.391(4) . ?
C21 C29 1.524(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.522(4) . ?
C26 C28 1.532(4) . ?
C26 C27 1.541(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.535(4) . ?
C29 C31 1.536(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O3 113.63(11) . . ?
O2 Al1 O4 108.76(12) . . ?
O3 Al1 O4 108.42(11) . . ?
O2 Al1 O1 107.30(12) . . ?
O3 Al1 O1 106.54(11) . . ?
O4 Al1 O1 112.26(11) . . ?
C32 O1 Al1 146.6(2) . . ?
C36 O2 Al1 149.1(2) . . ?
C40 O3 Al1 146.5(2) . . ?
C44 O4 Al1 150.3(2) . . ?
O1 C32 C33 109.2(2) . . ?
O1 C32 C35 112.3(2) . . ?
C33 C32 C35 108.3(2) . . ?
O1 C32 C34 110.8(2) . . ?
C33 C32 C34 108.2(2) . . ?
C35 C32 C34 107.9(2) . . ?
F1 C33 F3 107.5(3) . . ?
F1 C33 F2 107.9(2) . . ?
F3 C33 F2 106.3(3) . . ?
F2A C33 F1A 107.6(9) . . ?
F2A C33 F3A 106.6(9) . . ?
F1A C33 F3A 106.2(8) . . ?
F1 C33 C32 110.8(2) . . ?
F2A C33 C32 132.8(18) . . ?
F3 C33 C32 113.2(2) . . ?
F2 C33 C32 110.9(3) . . ?
F1A C33 C32 113.9(15) . . ?
F3A C33 C32 82.8(19) . . ?
F4 C34 F5 107.9(3) . . ?
F4 C34 F6 107.4(3) . . ?
F5 C34 F6 106.5(2) . . ?
F5A C34 F6A 108.8(9) . . ?
F5A C34 F4A 108.7(9) . . ?
F6A C34 F4A 107.5(9) . . ?
F4 C34 C32 110.8(2) . . ?
F5A C34 C32 117.6(17) . . ?
F5 C34 C32 112.5(3) . . ?
F6 C34 C32 111.4(3) . . ?
F6A C34 C32 115.7(18) . . ?
F4A C34 C32 97(2) . . ?
F8 C35 F7 108.9(3) . . ?
F8 C35 F9 106.9(3) . . ?
F7 C35 F9 106.7(3) . . ?
F9A C35 F7A 106.9(9) . . ?
F9A C35 F8A 105.9(8) . . ?
F7A C35 F8A 105.5(8) . . ?
F8 C35 C32 110.7(2) . . ?
F7 C35 C32 113.2(3) . . ?
F9 C35 C32 110.2(2) . . ?
F9A C35 C32 122.7(19) . . ?
F7A C35 C32 123.1(18) . . ?
F8A C35 C32 86.9(16) . . ?
O2 C36 C38 101.2(11) . . ?
O2 C36 C39A 110.6(2) . . ?
O2 C36 C37A 109.4(3) . . ?
C39A C36 C37A 109.1(3) . . ?
O2 C36 C39 129.4(12) . . ?
C38 C36 C39 113.4(13) . . ?
O2 C36 C38A 110.2(3) . . ?
C39A C36 C38A 109.5(3) . . ?
C37A C36 C38A 108.0(3) . . ?
O2 C36 C37 83.9(10) . . ?
C38 C36 C37 114.2(14) . . ?
C39 C36 C37 111.7(13) . . ?
O3 C40 C41A 110.6(4) . . ?
O3 C40 C43 110.1(3) . . ?
O3 C40 C42A 106.4(4) . . ?
C41A C40 C42A 112.7(6) . . ?
O3 C40 C42 111.9(4) . . ?
C43 C40 C42 110.2(4) . . ?
O3 C40 C41 107.6(4) . . ?
C43 C40 C41 108.6(5) . . ?
C42 C40 C41 108.4(4) . . ?
O3 C40 C43A 110.4(4) . . ?
C41A C40 C43A 110.0(5) . . ?
C42A C40 C43A 106.6(5) . . ?
O4 C44 C47A 110.0(5) . . ?
O4 C44 C45 113.4(4) . . ?
O4 C44 C46A 109.9(6) . . ?
C47A C44 C46A 114.6(7) . . ?
O4 C44 C46 110.3(4) . . ?
C45 C44 C46 109.4(5) . . ?
O4 C44 C45A 103.9(5) . . ?
C47A C44 C45A 109.4(6) . . ?
C46A C44 C45A 108.4(6) . . ?
O4 C44 C47 112.7(4) . . ?
C45 C44 C47 106.0(5) . . ?
C46 C44 C47 104.6(5) . . ?
F12 C37 F10 100(2) . . ?
F12 C37 F11 100(2) . . ?
F10 C37 F11 98.3(19) . . ?
F12 C37 C36 105(2) . . ?
F10 C37 C36 119(2) . . ?
F11 C37 C36 129(2) . . ?
F13 C38 F15 108.7(9) . . ?
F13 C38 F14 108.6(9) . . ?
F15 C38 F14 108.3(9) . . ?
F13 C38 C36 113(3) . . ?
F15 C38 C36 115(2) . . ?
F14 C38 C36 102(3) . . ?
F18 C39 F16 107.3(8) . . ?
F18 C39 F17 107.1(8) . . ?
F16 C39 F17 107.4(8) . . ?
F18 C39 C36 104(3) . . ?
F16 C39 C36 126(2) . . ?
F17 C39 C36 104(2) . . ?
F20 C41 F21 100.2(7) . . ?
F20 C41 F19 115.4(9) . . ?
F21 C41 F19 107.2(7) . . ?
F20 C41 C40 110.3(8) . . ?
F21 C41 C40 111.4(6) . . ?
F19 C41 C40 111.6(6) . . ?
F23 C42 F22 105.2(9) . . ?
F23 C42 F24 102.2(9) . . ?
F22 C42 F24 110.6(7) . . ?
F23 C42 C40 118.3(8) . . ?
F22 C42 C40 110.8(6) . . ?
F24 C42 C40 109.4(6) . . ?
F26 C43 F27 108.6(6) . . ?
F26 C43 F25 107.1(7) . . ?
F27 C43 F25 106.2(8) . . ?
F26 C43 C40 111.4(6) . . ?
F27 C43 C40 113.8(6) . . ?
F25 C43 C40 109.4(6) . . ?
F28 C45 F30 108.8(8) . . ?
F28 C45 F29 110.1(8) . . ?
F30 C45 F29 109.2(8) . . ?
F28 C45 C44 106.7(6) . . ?
F30 C45 C44 113.9(8) . . ?
F29 C45 C44 108.2(6) . . ?
F31 C46 F32 105.9(8) . . ?
F31 C46 F33 107.4(9) . . ?
F32 C46 F33 108.0(8) . . ?
F31 C46 C44 111.2(7) . . ?
F32 C46 C44 109.3(7) . . ?
F33 C46 C44 114.6(7) . . ?
F36 C47 F34 105.3(7) . . ?
F36 C47 F35 106.2(7) . . ?
F34 C47 F35 106.9(7) . . ?
F36 C47 C44 109.9(6) . . ?
F34 C47 C44 115.5(6) . . ?
F35 C47 C44 112.5(6) . . ?
F12A C37A F10A 107.0(3) . . ?
F12A C37A F11A 108.9(3) . . ?
F10A C37A F11A 107.9(3) . . ?
F12A C37A C36 111.1(3) . . ?
F10A C37A C36 109.9(3) . . ?
F11A C37A C36 111.8(3) . . ?
F13A C38A F15A 107.6(3) . . ?
F13A C38A F14A 107.5(3) . . ?
F15A C38A F14A 106.7(3) . . ?
F13A C38A C36 113.1(3) . . ?
F15A C38A C36 110.9(3) . . ?
F14A C38A C36 110.7(3) . . ?
F17A C39A F18A 108.7(3) . . ?
F17A C39A F16A 107.7(3) . . ?
F18A C39A F16A 106.9(3) . . ?
F17A C39A C36 111.0(3) . . ?
F18A C39A C36 110.5(3) . . ?
F16A C39A C36 111.9(3) . . ?
F20A C41A F19A 99.3(9) . . ?
F20A C41A F21A 107.9(13) . . ?
F19A C41A F21A 110.4(10) . . ?
F20A C41A C40 121.3(11) . . ?
F19A C41A C40 110.2(8) . . ?
F21A C41A C40 107.4(7) . . ?
F24A C42A F22A 107.7(9) . . ?
F24A C42A F23A 118.3(12) . . ?
F22A C42A F23A 103.0(11) . . ?
F24A C42A C40 112.1(7) . . ?
F22A C42A C40 107.7(7) . . ?
F23A C42A C40 107.2(10) . . ?
F25A C43A F26A 111.4(9) . . ?
F25A C43A F27A 106.6(12) . . ?
F26A C43A F27A 108.9(12) . . ?
F25A C43A C40 113.5(7) . . ?
F26A C43A C40 108.8(9) . . ?
F27A C43A C40 107.5(11) . . ?
F28A C45A F30A 106.5(9) . . ?
F28A C45A F29A 108.6(10) . . ?
F30A C45A F29A 103.5(9) . . ?
F28A C45A C44 115.0(8) . . ?
F30A C45A C44 112.2(9) . . ?
F29A C45A C44 110.3(7) . . ?
F31A C46A F33A 107.9(13) . . ?
F31A C46A F32A 107.4(11) . . ?
F33A C46A F32A 110.3(11) . . ?
F31A C46A C44 108.5(9) . . ?
F33A C46A C44 110.7(12) . . ?
F32A C46A C44 111.9(9) . . ?
F36A C47A F34A 113.0(10) . . ?
F36A C47A F35A 108.1(9) . . ?
F34A C47A F35A 107.0(10) . . ?
F36A C47A C44 111.2(8) . . ?
F34A C47A C44 110.5(8) . . ?
F35A C47A C44 106.6(8) . . ?
N2 Sn1 N1 90.14(9) . . ?
C1 N1 C8 121.6(2) . . ?
C1 N1 Sn1 126.25(17) . . ?
C8 N1 Sn1 109.96(15) . . ?
C3 N2 C20 122.2(2) . . ?
C3 N2 Sn1 126.17(17) . . ?
C20 N2 Sn1 109.21(15) . . ?
C1 N3 C4 121.9(2) . . ?
C1 N3 C5 120.7(2) . . ?
C4 N3 C5 114.6(2) . . ?
C3 N4 C6 119.7(2) . . ?
C3 N4 C7 119.9(2) . . ?
C6 N4 C7 113.4(2) . . ?
N1 C1 N3 119.3(2) . . ?
N1 C1 C2 123.2(2) . . ?
N3 C1 C2 117.5(2) . . ?
C3 C2 C1 130.7(3) . . ?
C3 C2 H2 114.6 . . ?
C1 C2 H2 114.6 . . ?
N2 C3 N4 118.1(2) . . ?
N2 C3 C2 123.5(2) . . ?
N4 C3 C2 118.4(2) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 121.6(2) . . ?
C9 C8 N1 119.0(2) . . ?
C13 C8 N1 119.2(2) . . ?
C10 C9 C8 117.6(2) . . ?
C10 C9 C17 118.8(2) . . ?
C8 C9 C17 123.6(2) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 118.0(2) . . ?
C12 C13 C14 119.0(2) . . ?
C8 C13 C14 123.0(2) . . ?
C13 C14 C15 111.5(2) . . ?
C13 C14 C16 112.1(2) . . ?
C15 C14 C16 109.5(2) . . ?
C13 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C18 112.1(2) . . ?
C9 C17 C19 110.5(3) . . ?
C18 C17 C19 110.1(2) . . ?
C9 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 121.2(2) . . ?
C25 C20 N2 119.6(2) . . ?
C21 C20 N2 118.9(2) . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 C29 118.8(2) . . ?
C20 C21 C29 123.2(2) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 118.2(2) . . ?
C24 C25 C26 118.8(2) . . ?
C20 C25 C26 123.0(2) . . ?
C25 C26 C28 111.2(2) . . ?
C25 C26 C27 111.4(2) . . ?
C28 C26 C27 110.0(2) . . ?
C25 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C30 111.0(2) . . ?
C21 C29 C31 110.9(2) . . ?
C30 C29 C31 110.2(2) . . ?
C21 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C31 C29 H29 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C32 155.0(4) . . . . ?
O3 Al1 O1 C32 33.0(4) . . . . ?
O4 Al1 O1 C32 -85.5(4) . . . . ?
O3 Al1 O2 C36 81.4(4) . . . . ?
O4 Al1 O2 C36 -157.8(4) . . . . ?
O1 Al1 O2 C36 -36.1(4) . . . . ?
O2 Al1 O3 C40 77.9(4) . . . . ?
O4 Al1 O3 C40 -43.1(4) . . . . ?
O1 Al1 O3 C40 -164.2(4) . . . . ?
O2 Al1 O4 C44 40.7(5) . . . . ?
O3 Al1 O4 C44 164.7(4) . . . . ?
O1 Al1 O4 C44 -77.8(4) . . . . ?
Al1 O1 C32 C33 173.1(3) . . . . ?
Al1 O1 C32 C35 52.9(5) . . . . ?
Al1 O1 C32 C34 -67.8(4) . . . . ?
O1 C32 C33 F1 -42.5(3) . . . . ?
C35 C32 C33 F1 80.0(3) . . . . ?
C34 C32 C33 F1 -163.3(2) . . . . ?
O1 C32 C33 F2A 58(2) . . . . ?
C35 C32 C33 F2A -179(2) . . . . ?
C34 C32 C33 F2A -63(2) . . . . ?
O1 C32 C33 F3 -163.4(3) . . . . ?
C35 C32 C33 F3 -40.9(3) . . . . ?
C34 C32 C33 F3 75.8(3) . . . . ?
O1 C32 C33 F2 77.3(3) . . . . ?
C35 C32 C33 F2 -160.2(2) . . . . ?
C34 C32 C33 F2 -43.5(3) . . . . ?
O1 C32 C33 F1A -91.4(17) . . . . ?
C35 C32 C33 F1A 31.1(17) . . . . ?
C34 C32 C33 F1A 147.8(17) . . . . ?
O1 C32 C33 F3A 164.1(16) . . . . ?
C35 C32 C33 F3A -73.4(16) . . . . ?
C34 C32 C33 F3A 43.3(16) . . . . ?
O1 C32 C34 F4 -39.2(3) . . . . ?
C33 C32 C34 F4 80.5(3) . . . . ?
C35 C32 C34 F4 -162.5(2) . . . . ?
O1 C32 C34 F5A -118.2(19) . . . . ?
C33 C32 C34 F5A 1.5(19) . . . . ?
C35 C32 C34 F5A 118.5(19) . . . . ?
O1 C32 C34 F5 -160.2(2) . . . . ?
C33 C32 C34 F5 -40.4(3) . . . . ?
C35 C32 C34 F5 76.6(3) . . . . ?
O1 C32 C34 F6 80.4(3) . . . . ?
C33 C32 C34 F6 -159.9(2) . . . . ?
C35 C32 C34 F6 -42.9(3) . . . . ?
O1 C32 C34 F6A 12.6(18) . . . . ?
C33 C32 C34 F6A 132.4(18) . . . . ?
C35 C32 C34 F6A -110.7(18) . . . . ?
O1 C32 C34 F4A 126.1(17) . . . . ?
C33 C32 C34 F4A -114.1(17) . . . . ?
C35 C32 C34 F4A 2.9(17) . . . . ?
O1 C32 C35 F8 -43.2(3) . . . . ?
C33 C32 C35 F8 -163.9(3) . . . . ?
C34 C32 C35 F8 79.2(3) . . . . ?
O1 C32 C35 F7 -165.8(3) . . . . ?
C33 C32 C35 F7 73.5(3) . . . . ?
C34 C32 C35 F7 -43.4(3) . . . . ?
O1 C32 C35 F9 74.8(3) . . . . ?
C33 C32 C35 F9 -45.9(3) . . . . ?
C34 C32 C35 F9 -162.8(2) . . . . ?
O1 C32 C35 F9A -7.1(19) . . . . ?
C33 C32 C35 F9A -127.8(19) . . . . ?
C34 C32 C35 F9A 115.3(19) . . . . ?
O1 C32 C35 F7A 139.3(18) . . . . ?
C33 C32 C35 F7A 18.6(18) . . . . ?
C34 C32 C35 F7A -98.3(18) . . . . ?
O1 C32 C35 F8A -114.1(14) . . . . ?
C33 C32 C35 F8A 125.2(14) . . . . ?
C34 C32 C35 F8A 8.3(14) . . . . ?
Al1 O2 C36 C38 83.9(13) . . . . ?
Al1 O2 C36 C39A -63.0(5) . . . . ?
Al1 O2 C36 C37A 176.8(3) . . . . ?
Al1 O2 C36 C39 -49.4(14) . . . . ?
Al1 O2 C36 C38A 58.2(5) . . . . ?
Al1 O2 C36 C37 -162.6(10) . . . . ?
Al1 O3 C40 C41A -134.0(5) . . . . ?
Al1 O3 C40 C43 -43.2(6) . . . . ?
Al1 O3 C40 C42A 103.3(5) . . . . ?
Al1 O3 C40 C42 79.7(5) . . . . ?
Al1 O3 C40 C41 -161.4(4) . . . . ?
Al1 O3 C40 C43A -12.0(6) . . . . ?
Al1 O4 C44 C47A -62.5(7) . . . . ?
Al1 O4 C44 C45 -158.5(5) . . . . ?
Al1 O4 C44 C46A 64.6(7) . . . . ?
Al1 O4 C44 C46 78.5(6) . . . . ?
Al1 O4 C44 C45A -179.5(5) . . . . ?
Al1 O4 C44 C47 -38.0(7) . . . . ?
O2 C36 C37 F12 -89.5(18) . . . . ?
C38 C36 C37 F12 10(2) . . . . ?
C39 C36 C37 F12 140(2) . . . . ?
O2 C36 C37 F10 21.5(19) . . . . ?
C38 C36 C37 F10 121(2) . . . . ?
C39 C36 C37 F10 -109(2) . . . . ?
O2 C36 C37 F11 154(3) . . . . ?
C38 C36 C37 F11 -107(3) . . . . ?
C39 C36 C37 F11 24(3) . . . . ?
O2 C36 C38 F13 151.0(19) . . . . ?
C39 C36 C38 F13 -67(2) . . . . ?
C37 C36 C38 F13 63(2) . . . . ?
O2 C36 C38 F15 25(2) . . . . ?
C39 C36 C38 F15 167(2) . . . . ?
C37 C36 C38 F15 -63(3) . . . . ?
O2 C36 C38 F14 -92.2(17) . . . . ?
C39 C36 C38 F14 50(2) . . . . ?
C37 C36 C38 F14 179(2) . . . . ?
O2 C36 C39 F18 20.4(19) . . . . ?
C38 C36 C39 F18 -109(2) . . . . ?
C37 C36 C39 F18 120.7(19) . . . . ?
O2 C36 C39 F16 -104(2) . . . . ?
C38 C36 C39 F16 127(3) . . . . ?
C37 C36 C39 F16 -3(3) . . . . ?
O2 C36 C39 F17 132.3(17) . . . . ?
C38 C36 C39 F17 3(3) . . . . ?
C37 C36 C39 F17 -127(2) . . . . ?
O3 C40 C41 F20 174.0(6) . . . . ?
C43 C40 C41 F20 54.8(8) . . . . ?
C42 C40 C41 F20 -64.8(8) . . . . ?
O3 C40 C41 F21 -75.6(6) . . . . ?
C43 C40 C41 F21 165.2(5) . . . . ?
C42 C40 C41 F21 45.6(7) . . . . ?
O3 C40 C41 F19 44.2(8) . . . . ?
C43 C40 C41 F19 -74.9(8) . . . . ?
C42 C40 C41 F19 165.4(7) . . . . ?
O3 C40 C42 F23 165.2(9) . . . . ?
C43 C40 C42 F23 -71.9(10) . . . . ?
C41 C40 C42 F23 46.8(10) . . . . ?
O3 C40 C42 F22 43.7(8) . . . . ?
C43 C40 C42 F22 166.6(6) . . . . ?
C41 C40 C42 F22 -74.8(8) . . . . ?
O3 C40 C42 F24 -78.5(6) . . . . ?
C43 C40 C42 F24 44.4(7) . . . . ?
C41 C40 C42 F24 163.0(6) . . . . ?
O3 C40 C43 F26 -75.8(6) . . . . ?
C42 C40 C43 F26 160.3(5) . . . . ?
C41 C40 C43 F26 41.8(6) . . . . ?
O3 C40 C43 F27 161.0(7) . . . . ?
C42 C40 C43 F27 37.1(9) . . . . ?
C41 C40 C43 F27 -81.4(8) . . . . ?
O3 C40 C43 F25 42.4(7) . . . . ?
C42 C40 C43 F25 -81.5(7) . . . . ?
C41 C40 C43 F25 159.9(6) . . . . ?
O4 C44 C45 F28 -43.6(8) . . . . ?
C46 C44 C45 F28 79.9(8) . . . . ?
C47 C44 C45 F28 -167.9(6) . . . . ?
O4 C44 C45 F30 -163.7(7) . . . . ?
C46 C44 C45 F30 -40.1(10) . . . . ?
C47 C44 C45 F30 72.1(9) . . . . ?
O4 C44 C45 F29 74.8(7) . . . . ?
C46 C44 C45 F29 -161.6(7) . . . . ?
C47 C44 C45 F29 -49.4(8) . . . . ?
O4 C44 C46 F31 -43.7(8) . . . . ?
C45 C44 C46 F31 -169.1(7) . . . . ?
C47 C44 C46 F31 77.8(8) . . . . ?
O4 C44 C46 F32 72.9(8) . . . . ?
C45 C44 C46 F32 -52.5(9) . . . . ?
C47 C44 C46 F32 -165.6(7) . . . . ?
O4 C44 C46 F33 -165.7(7) . . . . ?
C45 C44 C46 F33 68.9(9) . . . . ?
C47 C44 C46 F33 -44.2(9) . . . . ?
O4 C44 C47 F36 -48.3(7) . . . . ?
C45 C44 C47 F36 76.3(7) . . . . ?
C46 C44 C47 F36 -168.1(6) . . . . ?
O4 C44 C47 F34 -167.2(6) . . . . ?
C45 C44 C47 F34 -42.5(8) . . . . ?
C46 C44 C47 F34 73.0(8) . . . . ?
O4 C44 C47 F35 69.8(7) . . . . ?
C45 C44 C47 F35 -165.6(6) . . . . ?
C46 C44 C47 F35 -50.1(7) . . . . ?
O2 C36 C37A F12A -73.2(4) . . . . ?
C39A C36 C37A F12A 165.7(3) . . . . ?
C38A C36 C37A F12A 46.7(4) . . . . ?
O2 C36 C37A F10A 45.1(4) . . . . ?
C39A C36 C37A F10A -76.0(4) . . . . ?
C38A C36 C37A F10A 165.0(3) . . . . ?
O2 C36 C37A F11A 164.9(3) . . . . ?
C39A C36 C37A F11A 43.8(4) . . . . ?
C38A C36 C37A F11A -75.2(4) . . . . ?
O2 C36 C38A F13A 160.5(3) . . . . ?
C39A C36 C38A F13A -77.7(4) . . . . ?
C37A C36 C38A F13A 41.1(4) . . . . ?
O2 C36 C38A F15A 39.5(4) . . . . ?
C39A C36 C38A F15A 161.3(3) . . . . ?
C37A C36 C38A F15A -79.9(3) . . . . ?
O2 C36 C38A F14A -78.7(3) . . . . ?
C39A C36 C38A F14A 43.1(4) . . . . ?
C37A C36 C38A F14A 161.9(3) . . . . ?
O2 C36 C39A F17A -75.9(3) . . . . ?
C37A C36 C39A F17A 44.4(4) . . . . ?
C38A C36 C39A F17A 162.5(3) . . . . ?
O2 C36 C39A F18A 44.7(4) . . . . ?
C37A C36 C39A F18A 165.1(3) . . . . ?
C38A C36 C39A F18A -76.9(4) . . . . ?
O2 C36 C39A F16A 163.8(3) . . . . ?
C37A C36 C39A F16A -75.9(4) . . . . ?
C38A C36 C39A F16A 42.1(4) . . . . ?
O3 C40 C41A F20A -168.0(11) . . . . ?
C42A C40 C41A F20A -49.1(14) . . . . ?
C43A C40 C41A F20A 69.7(13) . . . . ?
O3 C40 C41A F19A 76.9(8) . . . . ?
C42A C40 C41A F19A -164.2(7) . . . . ?
C43A C40 C41A F19A -45.4(9) . . . . ?
O3 C40 C41A F21A -43.4(10) . . . . ?
C42A C40 C41A F21A 75.6(10) . . . . ?
C43A C40 C41A F21A -165.6(8) . . . . ?
O3 C40 C42A F24A -45.4(9) . . . . ?
C41A C40 C42A F24A -166.8(8) . . . . ?
C43A C40 C42A F24A 72.4(9) . . . . ?
O3 C40 C42A F22A 72.9(7) . . . . ?
C41A C40 C42A F22A -48.5(9) . . . . ?
C43A C40 C42A F22A -169.3(7) . . . . ?
O3 C40 C42A F23A -176.8(10) . . . . ?
C41A C40 C42A F23A 61.8(12) . . . . ?
C43A C40 C42A F23A -59.0(11) . . . . ?
O3 C40 C43A F25A 77.3(7) . . . . ?
C41A C40 C43A F25A -160.2(7) . . . . ?
C42A C40 C43A F25A -37.8(8) . . . . ?
O3 C40 C43A F26A -47.3(9) . . . . ?
C41A C40 C43A F26A 75.1(10) . . . . ?
C42A C40 C43A F26A -162.4(8) . . . . ?
O3 C40 C43A F27A -165.0(10) . . . . ?
C41A C40 C43A F27A -42.6(12) . . . . ?
C42A C40 C43A F27A 79.9(12) . . . . ?
O4 C44 C45A F28A -45.5(9) . . . . ?
C47A C44 C45A F28A -163.0(8) . . . . ?
C46A C44 C45A F28A 71.4(10) . . . . ?
O4 C44 C45A F30A -167.5(8) . . . . ?
C47A C44 C45A F30A 75.0(9) . . . . ?
C46A C44 C45A F30A -50.6(10) . . . . ?
O4 C44 C45A F29A 77.7(8) . . . . ?
C47A C44 C45A F29A -39.8(10) . . . . ?
C46A C44 C45A F29A -165.4(9) . . . . ?
O4 C44 C46A F31A -45.4(11) . . . . ?
C47A C44 C46A F31A 79.1(11) . . . . ?
C45A C44 C46A F31A -158.4(9) . . . . ?
O4 C44 C46A F33A -163.6(9) . . . . ?
C47A C44 C46A F33A -39.1(12) . . . . ?
C45A C44 C46A F33A 83.4(11) . . . . ?
O4 C44 C46A F32A 72.9(10) . . . . ?
C47A C44 C46A F32A -162.7(9) . . . . ?
C45A C44 C46A F32A -40.1(12) . . . . ?
O4 C44 C47A F36A -37.8(10) . . . . ?
C46A C44 C47A F36A -162.2(9) . . . . ?
C45A C44 C47A F36A 75.7(10) . . . . ?
O4 C44 C47A F34A -164.3(8) . . . . ?
C46A C44 C47A F34A 71.3(11) . . . . ?
C45A C44 C47A F34A -50.7(11) . . . . ?
O4 C44 C47A F35A 79.8(8) . . . . ?
C46A C44 C47A F35A -44.6(10) . . . . ?
C45A C44 C47A F35A -166.6(7) . . . . ?
C8 N1 C1 N3 18.9(3) . . . . ?
Sn1 N1 C1 N3 -179.63(17) . . . . ?
C8 N1 C1 C2 -161.8(2) . . . . ?
Sn1 N1 C1 C2 -0.4(3) . . . . ?
C4 N3 C1 N1 37.6(4) . . . . ?
C5 N3 C1 N1 -162.5(2) . . . . ?
C4 N3 C1 C2 -141.7(3) . . . . ?
C5 N3 C1 C2 18.2(4) . . . . ?
N1 C1 C2 C3 3.8(5) . . . . ?
N3 C1 C2 C3 -176.9(3) . . . . ?
C20 N2 C3 N4 -19.6(3) . . . . ?
Sn1 N2 C3 N4 179.91(17) . . . . ?
C20 N2 C3 C2 160.9(2) . . . . ?
Sn1 N2 C3 C2 0.4(3) . . . . ?
C6 N4 C3 N2 163.3(2) . . . . ?
C7 N4 C3 N2 -48.0(3) . . . . ?
C6 N4 C3 C2 -17.2(4) . . . . ?
C7 N4 C3 C2 131.5(3) . . . . ?
C1 C2 C3 N2 -3.8(5) . . . . ?
C1 C2 C3 N4 176.7(3) . . . . ?
C1 N1 C8 C9 65.1(3) . . . . ?
Sn1 N1 C8 C9 -99.0(2) . . . . ?
C1 N1 C8 C13 -119.4(3) . . . . ?
Sn1 N1 C8 C13 76.5(2) . . . . ?
C13 C8 C9 C10 2.3(4) . . . . ?
N1 C8 C9 C10 177.7(2) . . . . ?
C13 C8 C9 C17 -175.9(2) . . . . ?
N1 C8 C9 C17 -0.5(4) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C17 C9 C10 C11 176.4(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C8 -0.4(4) . . . . ?
C11 C12 C13 C14 178.7(3) . . . . ?
C9 C8 C13 C12 -1.2(4) . . . . ?
N1 C8 C13 C12 -176.6(2) . . . . ?
C9 C8 C13 C14 179.7(2) . . . . ?
N1 C8 C13 C14 4.4(4) . . . . ?
C12 C13 C14 C15 69.9(3) . . . . ?
C8 C13 C14 C15 -111.0(3) . . . . ?
C12 C13 C14 C16 -53.3(3) . . . . ?
C8 C13 C14 C16 125.7(3) . . . . ?
C10 C9 C17 C18 62.9(3) . . . . ?
C8 C9 C17 C18 -119.0(3) . . . . ?
C10 C9 C17 C19 -60.3(3) . . . . ?
C8 C9 C17 C19 117.8(3) . . . . ?
C3 N2 C20 C25 118.5(3) . . . . ?
Sn1 N2 C20 C25 -78.0(2) . . . . ?
C3 N2 C20 C21 -68.0(3) . . . . ?
Sn1 N2 C20 C21 95.5(2) . . . . ?
C25 C20 C21 C22 -1.2(4) . . . . ?
N2 C20 C21 C22 -174.5(2) . . . . ?
C25 C20 C21 C29 177.2(2) . . . . ?
N2 C20 C21 C29 3.8(4) . . . . ?
C20 C21 C22 C23 1.6(4) . . . . ?
C29 C21 C22 C23 -176.9(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C20 0.9(4) . . . . ?
C23 C24 C25 C26 -179.0(3) . . . . ?
C21 C20 C25 C24 -0.1(4) . . . . ?
N2 C20 C25 C24 173.3(2) . . . . ?
C21 C20 C25 C26 179.9(2) . . . . ?
N2 C20 C25 C26 -6.8(4) . . . . ?
C24 C25 C26 C28 -69.4(3) . . . . ?
C20 C25 C26 C28 110.6(3) . . . . ?
C24 C25 C26 C27 53.6(3) . . . . ?
C20 C25 C26 C27 -126.4(3) . . . . ?
C22 C21 C29 C30 -66.0(3) . . . . ?
C20 C21 C29 C30 115.6(3) . . . . ?
C22 C21 C29 C31 56.9(3) . . . . ?
C20 C21 C29 C31 -121.5(3) . . . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.096

