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

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

data_ama63fmi_sq
_database_code_depnum_ccdc_archive 'CCDC 2002363'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-04 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         'C62 H26 Al F20 N6'
_chemical_formula_sum            'C62 H26 Al F20 N6'
_chemical_formula_weight         1261.87

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'
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'

_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                   10.6538(2)
_cell_length_b                   21.0744(4)
_cell_length_c                   27.7419(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.1860(15)
_cell_angle_gamma                90
_cell_volume                     6228.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    33939
_cell_measurement_theta_min      3.815
_cell_measurement_theta_max      68.969

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             2532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.208
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7777
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33534
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.815
_diffrn_reflns_theta_max         68.969
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11446
_reflns_number_gt                6478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0792P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11446
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_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 0.60471(9) 0.68776(5) 0.70075(4) 0.0369(2) Uani 1 1 d . . . . .
C1 C 0.4130(3) 0.72285(18) 0.63292(12) 0.0395(8) Uani 1 1 d . . . . .
N1 N 0.5256(2) 0.74365(14) 0.64935(10) 0.0387(7) Uani 1 1 d . . . . .
C2 C 0.3693(3) 0.66680(17) 0.65555(13) 0.0400(8) Uani 1 1 d . . . . .
N2 N 0.4432(2) 0.64642(14) 0.69307(10) 0.0365(7) Uani 1 1 d . . . . .
C3 C 0.2671(3) 0.62978(18) 0.64087(13) 0.0431(9) Uani 1 1 d . . . . .
H3 H 0.2181 0.6423 0.6138 0.052 Uiso 1 1 calc R U . . .
N3 N 0.6144(3) 0.60727(13) 0.74896(10) 0.0371(7) Uani 1 1 d . . . . .
C4 C 0.2376(3) 0.57510(18) 0.66564(14) 0.0472(9) Uani 1 1 d . . . . .
H4 H 0.1667 0.5506 0.6562 0.057 Uiso 1 1 calc R U . . .
N4 N 0.5951(2) 0.74671(13) 0.75480(10) 0.0364(6) Uani 1 1 d . . . . .
C5 C 0.3122(3) 0.55549(18) 0.70478(14) 0.0462(9) Uani 1 1 d . . . . .
H5 H 0.2916 0.5185 0.7227 0.055 Uiso 1 1 calc R U . . .
N5 N 0.7751(2) 0.70946(14) 0.70385(10) 0.0380(7) Uani 1 1 d . . . . .
C6 C 0.4162(3) 0.59140(18) 0.71647(13) 0.0421(8) Uani 1 1 d . . . . .
N6 N 0.6851(3) 0.63022(14) 0.64454(10) 0.0407(7) Uani 1 1 d . . . . .
C7 C 0.5147(3) 0.57199(17) 0.75065(13) 0.0407(8) Uani 1 1 d . . . . .
C8 C 0.7160(3) 0.59956(16) 0.78217(13) 0.0412(9) Uani 1 1 d . . . . .
C9 C 0.7023(4) 0.61771(17) 0.83006(13) 0.0440(9) Uani 1 1 d . . . . .
F9 F 0.5873(2) 0.63167(10) 0.84724(7) 0.0528(6) Uani 1 1 d . . . . .
C10 C 0.8035(4) 0.62245(19) 0.86055(14) 0.0545(11) Uani 1 1 d . . . . .
F10 F 0.7886(3) 0.64019(12) 0.90627(8) 0.0716(7) Uani 1 1 d . . . . .
C11 C 0.9215(4) 0.60741(19) 0.84340(15) 0.0553(11) Uani 1 1 d . . . . .
F11 F 1.0214(2) 0.61203(13) 0.87284(10) 0.0796(8) Uani 1 1 d . . . . .
C12 C 0.9373(4) 0.58691(19) 0.79712(16) 0.0531(10) Uani 1 1 d . . . . .
F12 F 1.0509(2) 0.57078(12) 0.78079(10) 0.0678(7) Uani 1 1 d . . . . .
C13 C 0.8337(3) 0.58203(18) 0.76744(14) 0.0459(9) Uani 1 1 d . . . . .
F13 F 0.8489(2) 0.55818(11) 0.72279(8) 0.0537(6) Uani 1 1 d . . . . .
C14 C 0.3420(3) 0.75325(18) 0.59322(13) 0.0426(9) Uani 1 1 d . . . . .
C15 C 0.4003(4) 0.7663(2) 0.54932(13) 0.0529(10) Uani 1 1 d . . . . .
H15 H 0.4871 0.7574 0.5455 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3333(4) 0.7920(2) 0.51123(15) 0.0631(12) Uani 1 1 d . . . . .
H16 H 0.3736 0.8001 0.4814 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2070(4) 0.8058(2) 0.51690(16) 0.0673(13) Uani 1 1 d . . . . .
H17 H 0.1608 0.8234 0.4908 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1480(4) 0.7941(2) 0.56023(15) 0.0560(11) Uani 1 1 d . . . . .
H18 H 0.0615 0.8037 0.5640 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2160(3) 0.76807(18) 0.59833(14) 0.0444(9) Uani 1 1 d . . . . .
H19 H 0.1754 0.7604 0.6282 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5012(4) 0.51364(19) 0.77976(14) 0.0492(10) Uani 1 1 d . . . . .
C21 C 0.5891(4) 0.46582(18) 0.77483(14) 0.0530(10) Uani 1 1 d . . . . .
H21 H 0.6611 0.4723 0.7553 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5724(5) 0.4086(2) 0.79823(17) 0.0677(13) Uani 1 1 d . . . . .
H22 H 0.6324 0.3757 0.7944 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4710(6) 0.3992(3) 0.82663(19) 0.0828(17) Uani 1 1 d . . . . .
H23 H 0.4598 0.3595 0.8422 0.099 Uiso 1 1 calc R U . . .
C24 C 0.3833(5) 0.4470(3) 0.83325(19) 0.0807(16) Uani 1 1 d . . . . .
H24 H 0.3146 0.4407 0.8545 0.097 Uiso 1 1 calc R U . . .
C25 C 0.3961(5) 0.5043(2) 0.80877(16) 0.0652(12) Uani 1 1 d . . . . .
H25 H 0.3343 0.5365 0.8118 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5655(3) 0.80529(18) 0.63735(12) 0.0417(8) Uani 1 1 d . . . . .
C27 C 0.4954(3) 0.85910(18) 0.64677(13) 0.0443(9) Uani 1 1 d . . . . .
F27 F 0.38099(19) 0.85252(10) 0.66732(8) 0.0504(5) Uani 1 1 d . . . . .
C28 C 0.5384(4) 0.91930(19) 0.63738(15) 0.0525(10) Uani 1 1 d . . . . .
F28 F 0.4656(2) 0.96964(11) 0.64874(10) 0.0697(7) Uani 1 1 d . . . . .
C29 C 0.6539(4) 0.9284(2) 0.61806(16) 0.0565(11) Uani 1 1 d . . . . .
F29 F 0.6975(3) 0.98701(12) 0.60931(11) 0.0813(8) Uani 1 1 d . . . . .
C30 C 0.7263(4) 0.8763(2) 0.60711(15) 0.0535(10) Uani 1 1 d . . . . .
F30 F 0.8399(2) 0.88421(12) 0.58660(9) 0.0677(7) Uani 1 1 d . . . . .
C31 C 0.6839(3) 0.8158(2) 0.61692(13) 0.0474(9) Uani 1 1 d . . . . .
F31 F 0.75762(19) 0.76750(11) 0.60447(8) 0.0531(6) Uani 1 1 d . . . . .
C32 C 0.7151(3) 0.76591(17) 0.77220(13) 0.0416(8) Uani 1 1 d . . . . .
C33 C 0.8125(3) 0.74387(17) 0.74468(13) 0.0382(8) Uani 1 1 d . . . . .
C34 C 0.9434(3) 0.74686(19) 0.75481(14) 0.0468(9) Uani 1 1 d . . . . .
H34 H 0.9719 0.7674 0.7833 0.056 Uiso 1 1 calc R U . . .
C35 C 1.0283(3) 0.7205(2) 0.72408(14) 0.0509(10) Uani 1 1 d . . . . .
H35 H 1.1155 0.7250 0.7305 0.061 Uiso 1 1 calc R U . . .
C36 C 0.9884(3) 0.6864(2) 0.68279(14) 0.0519(10) Uani 1 1 d . . . . .
H36 H 1.0473 0.6681 0.6612 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8616(3) 0.68072(19) 0.67513(12) 0.0423(9) Uani 1 1 d . . . . .
C38 C 0.8069(3) 0.63801(19) 0.63928(13) 0.0467(9) Uani 1 1 d . . . . .
C39 C 0.4927(3) 0.78368(19) 0.76879(13) 0.0446(9) Uani 1 1 d . . . . .
C40 C 0.3822(4) 0.7572(2) 0.78502(14) 0.0515(10) Uani 1 1 d . . . . .
F40 F 0.37542(19) 0.69309(12) 0.79067(8) 0.0580(6) Uani 1 1 d . . . . .
C41 C 0.2801(4) 0.7931(3) 0.79961(15) 0.0669(14) Uani 1 1 d . . . . .
F41 F 0.1791(2) 0.76273(17) 0.81702(10) 0.0893(10) Uani 1 1 d . . . . .
C42 C 0.2863(5) 0.8585(3) 0.79731(17) 0.0703(14) Uani 1 1 d . . . . .
F42 F 0.1848(3) 0.89236(18) 0.81060(12) 0.1099(12) Uani 1 1 d . . . . .
C43 C 0.3932(5) 0.8866(2) 0.78131(16) 0.0636(12) Uani 1 1 d . . . . .
F43 F 0.3983(3) 0.95018(13) 0.77836(11) 0.0916(10) Uani 1 1 d . . . . .
C44 C 0.4937(4) 0.8507(2) 0.76729(14) 0.0526(10) Uani 1 1 d . . . . .
F44 F 0.5946(2) 0.88166(11) 0.75011(8) 0.0594(6) Uani 1 1 d . . . . .
C45 C 0.7274(3) 0.79707(16) 0.81962(13) 0.0392(8) Uani 1 1 d . . . . .
C46 C 0.6505(3) 0.77905(18) 0.85836(13) 0.0426(9) Uani 1 1 d . . . . .
H46 H 0.5865 0.7483 0.8532 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6656(4) 0.8050(2) 0.90377(14) 0.0531(10) Uani 1 1 d . . . . .
H47 H 0.6117 0.7924 0.9292 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7589(4) 0.8491(2) 0.91228(15) 0.0591(11) Uani 1 1 d . . . . .
H48 H 0.7702 0.8665 0.9436 0.071 Uiso 1 1 calc R U . . .
C49 C 0.8349(4) 0.8677(2) 0.87500(16) 0.0588(11) Uani 1 1 d . . . . .
H49 H 0.8994 0.8979 0.8807 0.071 Uiso 1 1 calc R U . . .
C50 C 0.8191(4) 0.84288(18) 0.82917(14) 0.0497(10) Uani 1 1 d . . . . .
H50 H 0.8714 0.8573 0.8038 0.060 Uiso 1 1 calc R U . . .
C51 C 0.8876(3) 0.6029(3) 0.60507(15) 0.0596(12) Uani 1 1 d . . . . .
C52 C 0.9630(4) 0.6352(3) 0.57328(16) 0.0819(18) Uani 1 1 d . . . . .
H52 H 0.9586 0.6801 0.5711 0.098 Uiso 1 1 calc R U . . .
C53 C 1.0454(5) 0.6016(5) 0.5444(2) 0.110(3) Uani 1 1 d . . . . .
H53 H 1.0979 0.6237 0.5225 0.132 Uiso 1 1 calc R U . . .
C54 C 1.0515(6) 0.5377(5) 0.5473(3) 0.131(4) Uani 1 1 d . . . . .
H54 H 1.1101 0.5153 0.5279 0.158 Uiso 1 1 calc R U . . .
C55 C 0.9730(5) 0.5043(3) 0.5781(2) 0.106(3) Uani 1 1 d . . . . .
H55 H 0.9762 0.4593 0.5794 0.127 Uiso 1 1 calc R U . . .
C56 C 0.8898(4) 0.5373(3) 0.60717(18) 0.0766(16) Uani 1 1 d . . . . .
H56 H 0.8349 0.5152 0.6282 0.092 Uiso 1 1 calc R U . . .
C57 C 0.6146(3) 0.59592(19) 0.60946(13) 0.0452(9) Uani 1 1 d . . . . .
C58 C 0.5916(4) 0.6211(2) 0.56391(14) 0.0491(10) Uani 1 1 d . . . . .
F58 F 0.6526(2) 0.67390(13) 0.55018(8) 0.0611(6) Uani 1 1 d . . . . .
C59 C 0.5035(4) 0.5944(2) 0.53317(14) 0.0583(12) Uani 1 1 d . . . . .
F59 F 0.4846(2) 0.62084(14) 0.48972(8) 0.0769(8) Uani 1 1 d . . . . .
C60 C 0.4398(4) 0.5422(2) 0.54658(15) 0.0585(12) Uani 1 1 d . . . . .
F60 F 0.3538(2) 0.51654(13) 0.51664(9) 0.0754(8) Uani 1 1 d . . . . .
C61 C 0.4640(4) 0.5129(2) 0.59021(16) 0.0549(11) Uani 1 1 d . . . . .
F61 F 0.4029(2) 0.46095(12) 0.60312(9) 0.0666(7) Uani 1 1 d . . . . .
C62 C 0.5532(3) 0.54014(19) 0.62042(13) 0.0465(9) Uani 1 1 d . . . . .
F62 F 0.5794(2) 0.51080(10) 0.66239(8) 0.0543(6) 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
Al1 N5 1.874(3) . ?
Al1 N2 1.939(3) . ?
Al1 N4 1.950(3) . ?
Al1 N1 2.031(3) . ?
Al1 N6 2.155(3) . ?
Al1 N3 2.162(3) . ?
C1 N1 1.354(4) . ?
C1 C2 1.417(5) . ?
C1 C14 1.480(4) . ?
N1 C26 1.407(5) . ?
C2 N2 1.372(4) . ?
C2 C3 1.399(5) . ?
N2 C6 1.360(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
N3 C7 1.297(4) . ?
N3 C8 1.429(4) . ?
C4 C5 1.406(5) . ?
C4 H4 0.9500 . ?
N4 C39 1.397(5) . ?
N4 C32 1.424(4) . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
N5 C37 1.362(4) . ?
N5 C33 1.402(4) . ?
C6 C7 1.470(5) . ?
N6 C38 1.316(4) . ?
N6 C57 1.424(4) . ?
C7 C20 1.479(5) . ?
C8 C13 1.371(5) . ?
C8 C9 1.390(5) . ?
C9 F9 1.348(4) . ?
C9 C10 1.372(5) . ?
C10 F10 1.332(4) . ?
C10 C11 1.382(6) . ?
C11 F11 1.343(4) . ?
C11 C12 1.366(6) . ?
C12 F12 1.337(5) . ?
C12 C13 1.379(5) . ?
C13 F13 1.347(4) . ?
C14 C19 1.386(5) . ?
C14 C15 1.396(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.383(6) . ?
C20 C25 1.395(6) . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 C31 1.403(5) . ?
C27 F27 1.355(4) . ?
C27 C28 1.374(5) . ?
C28 F28 1.352(5) . ?
C28 C29 1.358(6) . ?
C29 F29 1.341(4) . ?
C29 C30 1.377(6) . ?
C30 F30 1.349(4) . ?
C30 C31 1.379(6) . ?
C31 F31 1.333(4) . ?
C32 C33 1.371(5) . ?
C32 C45 1.476(5) . ?
C33 C34 1.424(5) . ?
C34 C35 1.364(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.461(5) . ?
C38 C51 1.481(5) . ?
C39 C40 1.379(5) . ?
C39 C44 1.412(6) . ?
C40 F40 1.362(5) . ?
C40 C41 1.387(6) . ?
C41 F41 1.343(5) . ?
C41 C42 1.382(7) . ?
C42 F42 1.348(5) . ?
C42 C43 1.358(7) . ?
C43 F43 1.344(5) . ?
C43 C44 1.369(6) . ?
C44 F44 1.346(5) . ?
C45 C50 1.398(5) . ?
C45 C46 1.406(5) . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.375(7) . ?
C51 C56 1.383(7) . ?
C52 C53 1.384(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.351(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.380(6) . ?
C57 C58 1.391(5) . ?
C58 F58 1.345(5) . ?
C58 C59 1.385(5) . ?
C59 F59 1.342(5) . ?
C59 C60 1.346(6) . ?
C60 F60 1.348(4) . ?
C60 C61 1.382(6) . ?
C61 F61 1.323(5) . ?
C61 C62 1.390(5) . ?
C62 F62 1.347(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
N5 Al1 N2 166.79(14) . . ?
N5 Al1 N4 82.10(12) . . ?
N2 Al1 N4 108.77(13) . . ?
N5 Al1 N1 106.89(13) . . ?
N2 Al1 N1 79.47(12) . . ?
N4 Al1 N1 98.49(12) . . ?
N5 Al1 N6 77.48(12) . . ?
N2 Al1 N6 91.28(12) . . ?
N4 Al1 N6 159.52(12) . . ?
N1 Al1 N6 89.05(12) . . ?
N5 Al1 N3 96.83(12) . . ?
N2 Al1 N3 75.88(11) . . ?
N4 Al1 N3 91.53(12) . . ?
N1 Al1 N3 155.25(12) . . ?
N6 Al1 N3 89.31(12) . . ?
N1 C1 C2 114.4(3) . . ?
N1 C1 C14 124.1(3) . . ?
C2 C1 C14 121.5(3) . . ?
C1 N1 C26 119.1(3) . . ?
C1 N1 Al1 114.4(2) . . ?
C26 N1 Al1 125.2(2) . . ?
N2 C2 C3 119.4(3) . . ?
N2 C2 C1 114.1(3) . . ?
C3 C2 C1 126.3(3) . . ?
C6 N2 C2 120.4(3) . . ?
C6 N2 Al1 121.3(2) . . ?
C2 N2 Al1 116.7(2) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C7 N3 C8 122.0(3) . . ?
C7 N3 Al1 115.8(2) . . ?
C8 N3 Al1 121.5(2) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C39 N4 C32 116.7(3) . . ?
C39 N4 Al1 127.7(2) . . ?
C32 N4 Al1 113.1(2) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C37 N5 C33 120.8(3) . . ?
C37 N5 Al1 121.5(2) . . ?
C33 N5 Al1 115.9(2) . . ?
N2 C6 C5 121.8(3) . . ?
N2 C6 C7 113.1(3) . . ?
C5 C6 C7 124.8(3) . . ?
C38 N6 C57 120.3(3) . . ?
C38 N6 Al1 113.8(2) . . ?
C57 N6 Al1 124.8(2) . . ?
N3 C7 C6 113.6(3) . . ?
N3 C7 C20 125.3(3) . . ?
C6 C7 C20 120.9(3) . . ?
C13 C8 C9 117.3(3) . . ?
C13 C8 N3 122.0(3) . . ?
C9 C8 N3 120.2(3) . . ?
F9 C9 C10 118.6(3) . . ?
F9 C9 C8 119.7(3) . . ?
C10 C9 C8 121.6(4) . . ?
F10 C10 C9 120.8(4) . . ?
F10 C10 C11 120.2(4) . . ?
C9 C10 C11 119.0(4) . . ?
F11 C11 C12 119.6(4) . . ?
F11 C11 C10 119.6(4) . . ?
C12 C11 C10 120.8(3) . . ?
F12 C12 C11 120.9(4) . . ?
F12 C12 C13 120.1(4) . . ?
C11 C12 C13 118.9(4) . . ?
F13 C13 C8 119.2(3) . . ?
F13 C13 C12 118.6(4) . . ?
C8 C13 C12 122.2(4) . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 C1 121.0(3) . . ?
C15 C14 C1 120.4(3) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.8(4) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C25 119.9(4) . . ?
C21 C20 C7 119.0(4) . . ?
C25 C20 C7 120.9(4) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C27 C26 C31 115.6(4) . . ?
C27 C26 N1 123.3(3) . . ?
C31 C26 N1 121.0(3) . . ?
F27 C27 C28 118.4(3) . . ?
F27 C27 C26 118.8(3) . . ?
C28 C27 C26 122.8(4) . . ?
F28 C28 C29 120.2(4) . . ?
F28 C28 C27 119.3(4) . . ?
C29 C28 C27 120.6(4) . . ?
F29 C29 C28 121.1(4) . . ?
F29 C29 C30 120.0(4) . . ?
C28 C29 C30 118.9(4) . . ?
F30 C30 C29 119.9(4) . . ?
F30 C30 C31 119.5(4) . . ?
C29 C30 C31 120.6(4) . . ?
F31 C31 C30 117.5(3) . . ?
F31 C31 C26 121.0(4) . . ?
C30 C31 C26 121.5(4) . . ?
C33 C32 N4 113.3(3) . . ?
C33 C32 C45 125.6(3) . . ?
N4 C32 C45 120.4(3) . . ?
C32 C33 N5 114.3(3) . . ?
C32 C33 C34 128.1(3) . . ?
N5 C33 C34 117.3(3) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 117.5(4) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
N5 C37 C36 122.6(3) . . ?
N5 C37 C38 113.7(3) . . ?
C36 C37 C38 123.3(4) . . ?
N6 C38 C37 113.1(3) . . ?
N6 C38 C51 125.7(4) . . ?
C37 C38 C51 120.8(3) . . ?
C40 C39 N4 122.2(4) . . ?
C40 C39 C44 114.9(4) . . ?
N4 C39 C44 122.9(4) . . ?
F40 C40 C39 119.0(4) . . ?
F40 C40 C41 117.7(4) . . ?
C39 C40 C41 123.1(4) . . ?
F41 C41 C42 122.1(4) . . ?
F41 C41 C40 118.4(5) . . ?
C42 C41 C40 119.5(5) . . ?
F42 C42 C43 122.2(5) . . ?
F42 C42 C41 118.5(5) . . ?
C43 C42 C41 119.4(4) . . ?
F43 C43 C42 119.2(4) . . ?
F43 C43 C44 120.1(5) . . ?
C42 C43 C44 120.6(5) . . ?
F44 C44 C43 117.3(4) . . ?
F44 C44 C39 120.1(4) . . ?
C43 C44 C39 122.6(5) . . ?
C50 C45 C46 116.8(3) . . ?
C50 C45 C32 122.4(3) . . ?
C46 C45 C32 120.7(3) . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.9(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C45 121.2(4) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
C52 C51 C56 120.8(5) . . ?
C52 C51 C38 120.4(5) . . ?
C56 C51 C38 118.8(4) . . ?
C51 C52 C53 119.4(7) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.5(7) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.7(6) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 119.4(7) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C51 C56 C55 119.2(6) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C62 C57 C58 116.3(3) . . ?
C62 C57 N6 122.1(3) . . ?
C58 C57 N6 121.2(4) . . ?
F58 C58 C59 119.2(4) . . ?
F58 C58 C57 119.2(3) . . ?
C59 C58 C57 121.5(4) . . ?
F59 C59 C60 120.9(4) . . ?
F59 C59 C58 119.0(5) . . ?
C60 C59 C58 120.2(4) . . ?
C59 C60 F60 120.0(4) . . ?
C59 C60 C61 121.0(4) . . ?
F60 C60 C61 119.0(5) . . ?
F61 C61 C60 121.1(4) . . ?
F61 C61 C62 121.0(4) . . ?
C60 C61 C62 117.9(4) . . ?
F62 C62 C57 119.0(3) . . ?
F62 C62 C61 118.1(4) . . ?
C57 C62 C61 122.9(4) . . ?

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
C2 C1 N1 C26 -166.4(3) . . . . ?
C14 C1 N1 C26 16.3(5) . . . . ?
C2 C1 N1 Al1 1.7(4) . . . . ?
C14 C1 N1 Al1 -175.6(3) . . . . ?
N1 C1 C2 N2 5.4(5) . . . . ?
C14 C1 C2 N2 -177.2(3) . . . . ?
N1 C1 C2 C3 -169.4(3) . . . . ?
C14 C1 C2 C3 7.9(6) . . . . ?
C3 C2 N2 C6 -1.3(5) . . . . ?
C1 C2 N2 C6 -176.6(3) . . . . ?
C3 C2 N2 Al1 164.8(3) . . . . ?
C1 C2 N2 Al1 -10.4(4) . . . . ?
N2 C2 C3 C4 3.4(5) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
N2 Al1 N5 C37 29.0(7) . . . . ?
N4 Al1 N5 C37 175.2(3) . . . . ?
N1 Al1 N5 C37 -88.3(3) . . . . ?
N6 Al1 N5 C37 -3.2(3) . . . . ?
N3 Al1 N5 C37 84.6(3) . . . . ?
N2 Al1 N5 C33 -135.4(5) . . . . ?
N4 Al1 N5 C33 10.8(2) . . . . ?
N1 Al1 N5 C33 107.3(3) . . . . ?
N6 Al1 N5 C33 -167.5(3) . . . . ?
N3 Al1 N5 C33 -79.8(3) . . . . ?
C2 N2 C6 C5 -2.4(5) . . . . ?
Al1 N2 C6 C5 -167.8(3) . . . . ?
C2 N2 C6 C7 171.5(3) . . . . ?
Al1 N2 C6 C7 6.0(4) . . . . ?
C4 C5 C6 N2 3.8(6) . . . . ?
C4 C5 C6 C7 -169.3(4) . . . . ?
C8 N3 C7 C6 174.4(3) . . . . ?
Al1 N3 C7 C6 4.0(4) . . . . ?
C8 N3 C7 C20 -11.5(6) . . . . ?
Al1 N3 C7 C20 178.0(3) . . . . ?
N2 C6 C7 N3 -6.3(5) . . . . ?
C5 C6 C7 N3 167.4(4) . . . . ?
N2 C6 C7 C20 179.4(3) . . . . ?
C5 C6 C7 C20 -7.0(6) . . . . ?
C7 N3 C8 C13 116.9(4) . . . . ?
Al1 N3 C8 C13 -73.2(4) . . . . ?
C7 N3 C8 C9 -71.5(5) . . . . ?
Al1 N3 C8 C9 98.4(4) . . . . ?
C13 C8 C9 F9 -176.0(3) . . . . ?
N3 C8 C9 F9 12.0(5) . . . . ?
C13 C8 C9 C10 4.7(6) . . . . ?
N3 C8 C9 C10 -167.3(3) . . . . ?
F9 C9 C10 F10 0.3(6) . . . . ?
C8 C9 C10 F10 179.7(3) . . . . ?
F9 C9 C10 C11 179.2(3) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
F10 C10 C11 F11 -1.3(6) . . . . ?
C9 C10 C11 F11 179.8(4) . . . . ?
F10 C10 C11 C12 177.6(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
F11 C11 C12 F12 0.6(6) . . . . ?
C10 C11 C12 F12 -178.3(4) . . . . ?
F11 C11 C12 C13 179.6(4) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C9 C8 C13 F13 173.5(3) . . . . ?
N3 C8 C13 F13 -14.7(5) . . . . ?
C9 C8 C13 C12 -5.3(6) . . . . ?
N3 C8 C13 C12 166.5(4) . . . . ?
F12 C12 C13 F13 2.9(6) . . . . ?
C11 C12 C13 F13 -176.1(4) . . . . ?
F12 C12 C13 C8 -178.3(3) . . . . ?
C11 C12 C13 C8 2.8(6) . . . . ?
N1 C1 C14 C19 -130.5(4) . . . . ?
C2 C1 C14 C19 52.4(5) . . . . ?
N1 C1 C14 C15 51.0(5) . . . . ?
C2 C1 C14 C15 -126.1(4) . . . . ?
C19 C14 C15 C16 -1.6(6) . . . . ?
C1 C14 C15 C16 177.0(4) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C15 C16 C17 C18 0.0(7) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C15 C14 C19 C18 1.4(6) . . . . ?
C1 C14 C19 C18 -177.1(4) . . . . ?
C17 C18 C19 C14 -0.6(6) . . . . ?
N3 C7 C20 C21 -53.9(5) . . . . ?
C6 C7 C20 C21 119.8(4) . . . . ?
N3 C7 C20 C25 131.5(4) . . . . ?
C6 C7 C20 C25 -54.9(5) . . . . ?
C25 C20 C21 C22 0.6(6) . . . . ?
C7 C20 C21 C22 -174.1(3) . . . . ?
C20 C21 C22 C23 -0.9(6) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 3.0(7) . . . . ?
C23 C24 C25 C20 -3.3(7) . . . . ?
C21 C20 C25 C24 1.5(6) . . . . ?
C7 C20 C25 C24 176.0(4) . . . . ?
C1 N1 C26 C27 55.3(5) . . . . ?
Al1 N1 C26 C27 -111.4(3) . . . . ?
C1 N1 C26 C31 -128.0(4) . . . . ?
Al1 N1 C26 C31 65.3(4) . . . . ?
C31 C26 C27 F27 -178.8(3) . . . . ?
N1 C26 C27 F27 -2.0(5) . . . . ?
C31 C26 C27 C28 -0.7(5) . . . . ?
N1 C26 C27 C28 176.2(3) . . . . ?
F27 C27 C28 F28 -0.2(5) . . . . ?
C26 C27 C28 F28 -178.3(3) . . . . ?
F27 C27 C28 C29 178.2(3) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
F28 C28 C29 F29 -0.8(6) . . . . ?
C27 C28 C29 F29 -179.1(4) . . . . ?
F28 C28 C29 C30 179.6(4) . . . . ?
C27 C28 C29 C30 1.3(6) . . . . ?
F29 C29 C30 F30 -1.5(6) . . . . ?
C28 C29 C30 F30 178.1(4) . . . . ?
F29 C29 C30 C31 178.5(4) . . . . ?
C28 C29 C30 C31 -1.9(6) . . . . ?
F30 C30 C31 F31 -1.3(5) . . . . ?
C29 C30 C31 F31 178.6(3) . . . . ?
F30 C30 C31 C26 -178.7(3) . . . . ?
C29 C30 C31 C26 1.2(6) . . . . ?
C27 C26 C31 F31 -177.3(3) . . . . ?
N1 C26 C31 F31 5.8(5) . . . . ?
C27 C26 C31 C30 0.0(5) . . . . ?
N1 C26 C31 C30 -176.9(3) . . . . ?
C39 N4 C32 C33 -157.7(3) . . . . ?
Al1 N4 C32 C33 5.8(4) . . . . ?
C39 N4 C32 C45 31.8(5) . . . . ?
Al1 N4 C32 C45 -164.8(3) . . . . ?
N4 C32 C33 N5 2.8(5) . . . . ?
C45 C32 C33 N5 172.7(3) . . . . ?
N4 C32 C33 C34 -171.1(3) . . . . ?
C45 C32 C33 C34 -1.2(6) . . . . ?
C37 N5 C33 C32 -175.1(3) . . . . ?
Al1 N5 C33 C32 -10.7(4) . . . . ?
C37 N5 C33 C34 -0.5(5) . . . . ?
Al1 N5 C33 C34 163.9(3) . . . . ?
C32 C33 C34 C35 177.7(4) . . . . ?
N5 C33 C34 C35 4.0(6) . . . . ?
C33 C34 C35 C36 -3.6(6) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C33 N5 C37 C36 -3.5(6) . . . . ?
Al1 N5 C37 C36 -167.1(3) . . . . ?
C33 N5 C37 C38 169.9(3) . . . . ?
Al1 N5 C37 C38 6.4(4) . . . . ?
C35 C36 C37 N5 3.9(6) . . . . ?
C35 C36 C37 C38 -168.9(4) . . . . ?
C57 N6 C38 C37 172.9(3) . . . . ?
Al1 N6 C38 C37 4.1(4) . . . . ?
C57 N6 C38 C51 -14.0(6) . . . . ?
Al1 N6 C38 C51 177.2(3) . . . . ?
N5 C37 C38 N6 -6.5(5) . . . . ?
C36 C37 C38 N6 166.8(4) . . . . ?
N5 C37 C38 C51 180.0(4) . . . . ?
C36 C37 C38 C51 -6.7(6) . . . . ?
C32 N4 C39 C40 -134.7(4) . . . . ?
Al1 N4 C39 C40 64.7(4) . . . . ?
C32 N4 C39 C44 45.6(5) . . . . ?
Al1 N4 C39 C44 -115.0(3) . . . . ?
N4 C39 C40 F40 4.5(5) . . . . ?
C44 C39 C40 F40 -175.8(3) . . . . ?
N4 C39 C40 C41 179.2(3) . . . . ?
C44 C39 C40 C41 -1.0(5) . . . . ?
F40 C40 C41 F41 -2.0(5) . . . . ?
C39 C40 C41 F41 -176.8(3) . . . . ?
F40 C40 C41 C42 175.9(4) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
F41 C41 C42 F42 -3.7(6) . . . . ?
C40 C41 C42 F42 178.5(4) . . . . ?
F41 C41 C42 C43 177.1(4) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
F42 C42 C43 F43 -0.3(7) . . . . ?
C41 C42 C43 F43 178.9(4) . . . . ?
F42 C42 C43 C44 -178.8(4) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
F43 C43 C44 F44 -1.0(6) . . . . ?
C42 C43 C44 F44 177.5(4) . . . . ?
F43 C43 C44 C39 -178.8(3) . . . . ?
C42 C43 C44 C39 -0.3(6) . . . . ?
C40 C39 C44 F44 -177.2(3) . . . . ?
N4 C39 C44 F44 2.6(5) . . . . ?
C40 C39 C44 C43 0.6(5) . . . . ?
N4 C39 C44 C43 -179.6(3) . . . . ?
C33 C32 C45 C50 43.0(6) . . . . ?
N4 C32 C45 C50 -147.7(4) . . . . ?
C33 C32 C45 C46 -133.5(4) . . . . ?
N4 C32 C45 C46 35.8(5) . . . . ?
C50 C45 C46 C47 -0.6(5) . . . . ?
C32 C45 C46 C47 176.1(3) . . . . ?
C45 C46 C47 C48 -0.8(6) . . . . ?
C46 C47 C48 C49 1.0(6) . . . . ?
C47 C48 C49 C50 0.2(7) . . . . ?
C48 C49 C50 C45 -1.7(6) . . . . ?
C46 C45 C50 C49 1.8(6) . . . . ?
C32 C45 C50 C49 -174.8(4) . . . . ?
N6 C38 C51 C52 126.4(4) . . . . ?
C37 C38 C51 C52 -60.9(5) . . . . ?
N6 C38 C51 C56 -56.4(6) . . . . ?
C37 C38 C51 C56 116.3(4) . . . . ?
C56 C51 C52 C53 -2.5(6) . . . . ?
C38 C51 C52 C53 174.7(4) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C53 C54 C55 1.8(9) . . . . ?
C53 C54 C55 C56 -1.6(8) . . . . ?
C52 C51 C56 C55 2.7(6) . . . . ?
C38 C51 C56 C55 -174.5(4) . . . . ?
C54 C55 C56 C51 -0.6(7) . . . . ?
C38 N6 C57 C62 116.9(4) . . . . ?
Al1 N6 C57 C62 -75.6(4) . . . . ?
C38 N6 C57 C58 -71.1(5) . . . . ?
Al1 N6 C57 C58 96.4(4) . . . . ?
C62 C57 C58 F58 -177.2(3) . . . . ?
N6 C57 C58 F58 10.4(5) . . . . ?
C62 C57 C58 C59 5.5(6) . . . . ?
N6 C57 C58 C59 -166.9(3) . . . . ?
F58 C58 C59 F59 2.3(6) . . . . ?
C57 C58 C59 F59 179.6(3) . . . . ?
F58 C58 C59 C60 -178.8(4) . . . . ?
C57 C58 C59 C60 -1.5(6) . . . . ?
F59 C59 C60 F60 -1.4(6) . . . . ?
C58 C59 C60 F60 179.8(3) . . . . ?
F59 C59 C60 C61 176.4(4) . . . . ?
C58 C59 C60 C61 -2.4(6) . . . . ?
C59 C60 C61 F61 -178.9(4) . . . . ?
F60 C60 C61 F61 -1.0(6) . . . . ?
C59 C60 C61 C62 2.0(6) . . . . ?
F60 C60 C61 C62 179.9(3) . . . . ?
C58 C57 C62 F62 174.7(3) . . . . ?
N6 C57 C62 F62 -12.9(5) . . . . ?
C58 C57 C62 C61 -6.0(5) . . . . ?
N6 C57 C62 C61 166.4(3) . . . . ?
F61 C61 C62 F62 2.6(5) . . . . ?
C60 C61 C62 F62 -178.3(3) . . . . ?
F61 C61 C62 C57 -176.7(3) . . . . ?
C60 C61 C62 C57 2.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C34 H34 F41 0.95 2.40 3.060(4) 126.7 1_655
C5 H5 F43 0.95 2.48 3.191(5) 131.2 2_546

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051


####################################################################### 
# 
# 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_amb1_a
_database_code_depnum_ccdc_archive 'CCDC 2002365'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-04 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 H13 Al Cl2 F10 N3, 1(C4 H8 O)'
_chemical_formula_sum            'C35 H21 Al Cl2 F10 N3 O'
_chemical_formula_weight         787.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.3802(9)
_cell_length_b                   15.1258(9)
_cell_length_c                   17.4402(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.9500(10)
_cell_angle_gamma                90
_cell_volume                     3296.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.66

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.498
_exptl_crystal_size_min          0.408
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42565
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         27.686
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7707
_reflns_number_gt                6403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0297P)²+1.8868P] 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         7707
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Cl01 Cl 0.66334(3) 0.74709(2) 0.30531(2) 0.02707(9) Uani 1 1 d . . . . .
Cl02 Cl 0.66583(3) 0.60368(2) 0.46633(2) 0.02737(9) Uani 1 1 d . . . . .
Al03 Al 0.76084(3) 0.69025(3) 0.42161(3) 0.01877(9) Uani 1 1 d . . . . .
F004 F 0.78806(7) 0.43714(6) 0.44002(5) 0.0274(2) Uani 1 1 d . . . . .
F005 F 0.75964(8) 0.59654(6) 0.20042(5) 0.0312(2) Uani 1 1 d . . . . .
F006 F 0.73669(7) 0.73178(6) 0.64031(5) 0.0298(2) Uani 1 1 d . . . . .
F007 F 0.59727(7) 0.90850(6) 0.40217(6) 0.0333(2) Uani 1 1 d . . . . .
F008 F 0.64153(8) 0.46404(7) 0.10740(6) 0.0384(2) Uani 1 1 d . . . . .
F009 F 0.59085(8) 0.32013(7) 0.18033(6) 0.0370(2) Uani 1 1 d . . . . .
F00A F 0.55845(8) 0.76018(7) 0.67439(6) 0.0376(2) Uani 1 1 d . . . . .
F00B F 0.39894(7) 0.86570(7) 0.57394(7) 0.0396(3) Uani 1 1 d . . . . .
F00C F 0.66645(8) 0.30568(6) 0.34643(6) 0.0350(2) Uani 1 1 d . . . . .
F00D F 0.41932(7) 0.93715(7) 0.43679(7) 0.0385(2) Uani 1 1 d . . . . .
N2 N 0.90827(9) 0.72125(8) 0.46475(7) 0.0183(2) Uani 1 1 d . . . . .
N1 N 0.82934(9) 0.59271(8) 0.37373(7) 0.0189(2) Uani 1 1 d . . . . .
N3 N 0.76093(9) 0.79387(8) 0.49728(7) 0.0200(2) Uani 1 1 d . . . . .
O1 O 0.32151(10) 0.72190(10) 0.44358(9) 0.0461(3) Uani 1 1 d . . . . .
C6 C 0.94100(11) 0.79323(9) 0.51563(8) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.97964(11) 0.67823(9) 0.43758(8) 0.0183(3) Uani 1 1 d . . . . .
C00K C 0.87283(11) 0.90700(10) 0.59368(9) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.85521(11) 0.83196(9) 0.53579(8) 0.0196(3) Uani 1 1 d . . . . .
C00M C 0.77273(11) 0.52177(9) 0.32283(9) 0.0200(3) Uani 1 1 d . . . . .
C3 C 1.08529(11) 0.70577(10) 0.46086(9) 0.0209(3) Uani 1 1 d . . . . .
H3 H 1.1341 0.6753 0.4419 0.025 Uiso 1 1 calc R U . . .
C00O C 0.99275(11) 0.54459(9) 0.35041(8) 0.0198(3) Uani 1 1 d . . . . .
C00P C 0.74871(11) 0.44608(10) 0.35806(9) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.93169(11) 0.60387(9) 0.38549(8) 0.0186(3) Uani 1 1 d . . . . .
C00R C 0.67116(11) 0.81686(10) 0.51890(9) 0.0216(3) Uani 1 1 d . . . . .
C4 C 1.11897(11) 0.77921(10) 0.51271(9) 0.0233(3) Uani 1 1 d . . . . .
H4 H 1.1910 0.7989 0.5293 0.028 Uiso 1 1 calc R U . . .
C5 C 1.04634(11) 0.82329(10) 0.53984(9) 0.0225(3) Uani 1 1 d . . . . .
H5 H 1.0684 0.8735 0.5746 0.027 Uiso 1 1 calc R U . . .
C00U C 0.73670(12) 0.52581(10) 0.23763(9) 0.0230(3) Uani 1 1 d . . . . .
C00V C 0.65870(12) 0.78212(10) 0.58863(9) 0.0241(3) Uani 1 1 d . . . . .
C00W C 0.81506(12) 0.98575(10) 0.56914(10) 0.0250(3) Uani 1 1 d . . . . .
H00W H 0.7642 0.9913 0.5150 0.030 Uiso 1 1 calc R U . . .
C00X C 0.58790(12) 0.86914(10) 0.46817(10) 0.0248(3) Uani 1 1 d . . . . .
C00Y C 0.94787(12) 0.89979(10) 0.67354(9) 0.0247(3) Uani 1 1 d . . . . .
H00Y H 0.9883 0.8470 0.6904 0.030 Uiso 1 1 calc R U . . .
C00Z C 1.01364(12) 0.45740(10) 0.37761(10) 0.0266(3) Uani 1 1 d . . . . .
H00Z H 0.9904 0.4362 0.4197 0.032 Uiso 1 1 calc R U . . .
C010 C 0.67733(12) 0.45774(11) 0.18982(9) 0.0271(3) Uani 1 1 d . . . . .
C011 C 0.56777(13) 0.79701(11) 0.60697(10) 0.0279(3) Uani 1 1 d . . . . .
C012 C 0.65230(12) 0.38448(10) 0.22644(10) 0.0272(3) Uani 1 1 d . . . . .
C013 C 0.68905(12) 0.37787(10) 0.31087(10) 0.0256(3) Uani 1 1 d . . . . .
C014 C 0.49714(12) 0.88490(10) 0.48657(11) 0.0292(4) Uani 1 1 d . . . . .
C015 C 0.48647(12) 0.84903(11) 0.55549(11) 0.0295(4) Uani 1 1 d . . . . .
C016 C 0.83204(13) 1.05573(11) 0.62390(11) 0.0301(4) Uani 1 1 d . . . . .
H016 H 0.7935 1.1094 0.6069 0.036 Uiso 1 1 calc R U . . .
C017 C 1.02671(13) 0.57509(11) 0.28857(10) 0.0295(3) Uani 1 1 d . . . . .
H017 H 1.0131 0.6345 0.2700 0.035 Uiso 1 1 calc R U . . .
C018 C 1.10140(13) 0.43193(11) 0.28117(10) 0.0304(4) Uani 1 1 d . . . . .
H018 H 1.1383 0.3935 0.2573 0.037 Uiso 1 1 calc R U . . .
C019 C 1.06851(13) 0.40171(11) 0.34288(10) 0.0310(4) Uani 1 1 d . . . . .
H019 H 1.0834 0.3425 0.3618 0.037 Uiso 1 1 calc R U . . .
C01A C 0.90543(13) 1.04742(11) 0.70372(11) 0.0314(4) Uani 1 1 d . . . . .
H01A H 0.9159 1.0949 0.7414 0.038 Uiso 1 1 calc R U . . .
C01B C 0.96315(12) 0.96980(11) 0.72815(10) 0.0292(3) Uani 1 1 d . . . . .
H01B H 1.0134 0.9644 0.7825 0.035 Uiso 1 1 calc R U . . .
C01C C 1.08055(15) 0.51843(12) 0.25395(11) 0.0350(4) Uani 1 1 d . . . . .
H01C H 1.1032 0.5391 0.2114 0.042 Uiso 1 1 calc R U . . .
C01D C 0.38553(15) 0.64373(14) 0.47117(12) 0.0415(4) Uani 1 1 d . . . . .
H01D H 0.3682 0.6146 0.5157 0.050 Uiso 1 1 calc R U . . .
H01E H 0.4626 0.6589 0.4920 0.050 Uiso 1 1 calc R U . . .
C01E C 0.35883(18) 0.58366(13) 0.39744(12) 0.0432(4) Uani 1 1 d . . . . .
H01F H 0.2929 0.5492 0.3891 0.052 Uiso 1 1 calc R U . . .
H01G H 0.4185 0.5428 0.4020 0.052 Uiso 1 1 calc R U . . .
C01F C 0.29145(19) 0.72786(14) 0.35697(13) 0.0487(5) Uani 1 1 d . . . . .
H01H H 0.3163 0.7846 0.3418 0.058 Uiso 1 1 calc R U . . .
H01I H 0.2126 0.7249 0.3303 0.058 Uiso 1 1 calc R U . . .
C01G C 0.3427(2) 0.65139(14) 0.32954(13) 0.0520(5) Uani 1 1 d . . . . .
H01J H 0.4118 0.6689 0.3253 0.062 Uiso 1 1 calc R U . . .
H01K H 0.2950 0.6281 0.2758 0.062 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
Cl01 Al03 2.1594(6) . ?
Cl02 Al03 2.1560(6) . ?
Al03 N2 1.9016(12) . ?
Al03 N3 2.0487(13) . ?
Al03 N1 2.0644(12) . ?
F004 C00P 1.3418(16) . ?
F005 C00U 1.3425(18) . ?
F006 C00V 1.3449(17) . ?
F007 C00X 1.3411(19) . ?
F008 C010 1.3462(17) . ?
F009 C012 1.3406(17) . ?
F00A C011 1.3466(19) . ?
F00B C015 1.3447(17) . ?
F00C C013 1.3426(18) . ?
F00D C014 1.3476(18) . ?
N2 C2 1.3723(18) . ?
N2 C6 1.3736(18) . ?
N1 C1 1.3211(18) . ?
N1 C00M 1.4255(18) . ?
N3 C7 1.3298(18) . ?
N3 C00R 1.4245(18) . ?
O1 C01F 1.420(3) . ?
O1 C01D 1.438(3) . ?
C6 C5 1.3949(19) . ?
C6 C7 1.4398(19) . ?
C2 C3 1.3879(19) . ?
C2 C1 1.444(2) . ?
C00K C00Y 1.400(2) . ?
C00K C00W 1.401(2) . ?
C00K C7 1.481(2) . ?
C00M C00U 1.390(2) . ?
C00M C00P 1.390(2) . ?
C3 C4 1.401(2) . ?
C3 H3 0.9500 . ?
C00O C017 1.390(2) . ?
C00O C00Z 1.396(2) . ?
C00O C1 1.4843(19) . ?
C00P C013 1.382(2) . ?
C00R C00V 1.388(2) . ?
C00R C00X 1.394(2) . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C00U C010 1.383(2) . ?
C00V C011 1.383(2) . ?
C00W C016 1.389(2) . ?
C00W H00W 0.9500 . ?
C00X C014 1.383(2) . ?
C00Y C01B 1.390(2) . ?
C00Y H00Y 0.9500 . ?
C00Z C019 1.391(2) . ?
C00Z H00Z 0.9500 . ?
C010 C012 1.379(2) . ?
C011 C015 1.382(2) . ?
C012 C013 1.379(2) . ?
C014 C015 1.372(3) . ?
C016 C01A 1.393(2) . ?
C016 H016 0.9500 . ?
C017 C01C 1.389(2) . ?
C017 H017 0.9500 . ?
C018 C019 1.378(2) . ?
C018 C01C 1.386(2) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A C01B 1.386(2) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D C01E 1.509(3) . ?
C01D H01D 0.9900 . ?
C01D H01E 0.9900 . ?
C01E C01G 1.522(3) . ?
C01E H01F 0.9900 . ?
C01E H01G 0.9900 . ?
C01F C01G 1.507(3) . ?
C01F H01H 0.9900 . ?
C01F H01I 0.9900 . ?
C01G H01J 0.9900 . ?
C01G H01K 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al03 N3 78.17(5) . . ?
N2 Al03 N1 77.79(5) . . ?
N3 Al03 N1 155.41(5) . . ?
N2 Al03 Cl02 132.00(4) . . ?
N3 Al03 Cl02 95.52(4) . . ?
N1 Al03 Cl02 96.70(4) . . ?
N2 Al03 Cl01 117.79(4) . . ?
N3 Al03 Cl01 99.29(4) . . ?
N1 Al03 Cl01 96.38(4) . . ?
Cl02 Al03 Cl01 110.20(2) . . ?
C2 N2 C6 119.89(12) . . ?
C2 N2 Al03 119.87(9) . . ?
C6 N2 Al03 119.80(9) . . ?
C1 N1 C00M 118.91(12) . . ?
C1 N1 Al03 115.56(10) . . ?
C00M N1 Al03 125.16(9) . . ?
C7 N3 C00R 119.86(12) . . ?
C7 N3 Al03 116.02(10) . . ?
C00R N3 Al03 123.43(9) . . ?
C01F O1 C01D 108.45(14) . . ?
N2 C6 C5 120.54(13) . . ?
N2 C6 C7 112.48(12) . . ?
C5 C6 C7 126.94(13) . . ?
N2 C2 C3 121.22(13) . . ?
N2 C2 C1 112.27(12) . . ?
C3 C2 C1 126.49(13) . . ?
C00Y C00K C00W 119.42(14) . . ?
C00Y C00K C7 120.08(13) . . ?
C00W C00K C7 120.49(13) . . ?
N3 C7 C6 113.31(12) . . ?
N3 C7 C00K 124.56(13) . . ?
C6 C7 C00K 122.13(12) . . ?
C00U C00M C00P 117.52(13) . . ?
C00U C00M N1 122.45(13) . . ?
C00P C00M N1 120.00(13) . . ?
C2 C3 C4 119.06(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C017 C00O C00Z 119.74(14) . . ?
C017 C00O C1 120.00(13) . . ?
C00Z C00O C1 120.24(13) . . ?
F004 C00P C013 118.84(13) . . ?
F004 C00P C00M 119.28(13) . . ?
C013 C00P C00M 121.82(14) . . ?
N1 C1 C2 113.57(12) . . ?
N1 C1 C00O 123.48(13) . . ?
C2 C1 C00O 122.93(12) . . ?
C00V C00R C00X 116.83(13) . . ?
C00V C00R N3 121.07(13) . . ?
C00X C00R N3 121.91(14) . . ?
C5 C4 C3 119.74(13) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.55(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
F005 C00U C010 118.89(13) . . ?
F005 C00U C00M 120.00(13) . . ?
C010 C00U C00M 121.12(14) . . ?
F006 C00V C011 118.24(14) . . ?
F006 C00V C00R 119.60(13) . . ?
C011 C00V C00R 122.16(14) . . ?
C016 C00W C00K 120.08(14) . . ?
C016 C00W H00W 120.0 . . ?
C00K C00W H00W 120.0 . . ?
F007 C00X C014 118.81(14) . . ?
F007 C00X C00R 119.84(13) . . ?
C014 C00X C00R 121.28(15) . . ?
C01B C00Y C00K 120.00(15) . . ?
C01B C00Y H00Y 120.0 . . ?
C00K C00Y H00Y 120.0 . . ?
C019 C00Z C00O 119.81(14) . . ?
C019 C00Z H00Z 120.1 . . ?
C00O C00Z H00Z 120.1 . . ?
F008 C010 C012 119.92(14) . . ?
F008 C010 C00U 119.97(15) . . ?
C012 C010 C00U 120.09(14) . . ?
F00A C011 C015 120.37(14) . . ?
F00A C011 C00V 119.91(15) . . ?
C015 C011 C00V 119.72(15) . . ?
F009 C012 C010 120.27(14) . . ?
F009 C012 C013 119.73(15) . . ?
C010 C012 C013 119.99(14) . . ?
F00C C013 C012 119.92(14) . . ?
F00C C013 C00P 120.65(14) . . ?
C012 C013 C00P 119.43(14) . . ?
F00D C014 C015 119.86(14) . . ?
F00D C014 C00X 119.46(16) . . ?
C015 C014 C00X 120.67(14) . . ?
F00B C015 C014 120.53(15) . . ?
F00B C015 C011 120.12(16) . . ?
C014 C015 C011 119.34(14) . . ?
C00W C016 C01A 120.13(15) . . ?
C00W C016 H016 119.9 . . ?
C01A C016 H016 119.9 . . ?
C01C C017 C00O 119.78(15) . . ?
C01C C017 H017 120.1 . . ?
C00O C017 H017 120.1 . . ?
C019 C018 C01C 119.95(15) . . ?
C019 C018 H018 120.0 . . ?
C01C C018 H018 120.0 . . ?
C018 C019 C00Z 120.33(15) . . ?
C018 C019 H019 119.8 . . ?
C00Z C019 H019 119.8 . . ?
C01B C01A C016 119.99(15) . . ?
C01B C01A H01A 120.0 . . ?
C016 C01A H01A 120.0 . . ?
C01A C01B C00Y 120.37(15) . . ?
C01A C01B H01B 119.8 . . ?
C00Y C01B H01B 119.8 . . ?
C018 C01C C017 120.39(15) . . ?
C018 C01C H01C 119.8 . . ?
C017 C01C H01C 119.8 . . ?
O1 C01D C01E 106.18(16) . . ?
O1 C01D H01D 110.5 . . ?
C01E C01D H01D 110.5 . . ?
O1 C01D H01E 110.5 . . ?
C01E C01D H01E 110.5 . . ?
H01D C01D H01E 108.7 . . ?
C01D C01E C01G 100.50(16) . . ?
C01D C01E H01F 111.7 . . ?
C01G C01E H01F 111.7 . . ?
C01D C01E H01G 111.7 . . ?
C01G C01E H01G 111.7 . . ?
H01F C01E H01G 109.4 . . ?
O1 C01F C01G 107.51(17) . . ?
O1 C01F H01H 110.2 . . ?
C01G C01F H01H 110.2 . . ?
O1 C01F H01I 110.2 . . ?
C01G C01F H01I 110.2 . . ?
H01H C01F H01I 108.5 . . ?
C01F C01G C01E 102.95(16) . . ?
C01F C01G H01J 111.2 . . ?
C01E C01G H01J 111.2 . . ?
C01F C01G H01K 111.2 . . ?
C01E C01G H01K 111.2 . . ?
H01J C01G H01K 109.1 . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_TJS64FMI
_database_code_depnum_ccdc_archive 'CCDC 2002366'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-04 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          ?
_chemical_formula_moiety         
'(C39 H29 Al Cl F10 N3 O2), 0.5(C6 H12), 0.5(C4 H8 O)'
_chemical_formula_sum            'C44 H39 Al Cl F10 N3 O2.50'
_chemical_formula_weight         902.21

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'
Cl Cl 0.3639 0.7018 '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                   9.8433(3)
_cell_length_b                   10.2481(3)
_cell_length_c                   20.4010(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.1935(14)
_cell_angle_gamma                90
_cell_volume                     2003.63(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      70.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    1.867
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_T_max  0.6787
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14050
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         70.356
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7584
_reflns_number_gt                7079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.996

_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       'Apex3 (2017.3) (Bruker, 2017)'
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0435P)²+0.8875P] 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 
; 
 Flack x determined using 3097 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.011(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7584
_refine_ls_number_parameters     604
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.056
_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
Cl1 Cl -0.09818(9) 0.90156(9) 0.25148(4) 0.0362(2) Uani 1 1 d . . . . .
Al1 Al 0.12086(11) 0.84437(10) 0.26081(5) 0.0269(2) Uani 1 1 d . . . . .
C1 C 0.0481(4) 0.9336(3) 0.11578(16) 0.0264(7) Uani 1 1 d . . . . .
N1 N 0.1542(3) 0.9029(3) 0.17187(13) 0.0263(5) Uani 1 1 d . . . . .
O1 O 0.0509(3) 0.6662(2) 0.21619(12) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.0116(4) 0.8532(3) 0.05949(17) 0.0288(7) Uani 1 1 d . . . . .
N2 N 0.3074(3) 0.7952(3) 0.27071(13) 0.0256(6) Uani 1 1 d . . . . .
O2 O 0.1830(3) 1.0248(2) 0.30045(12) 0.0339(5) Uani 1 1 d . . . . .
C3 C -0.0940(4) 0.8834(4) 0.00497(17) 0.0333(8) Uani 1 1 d . . . . .
F3 F 0.0813(2) 0.74080(19) 0.05817(10) 0.0363(5) Uani 1 1 d . . . . .
N3 N 0.1540(3) 0.7571(3) 0.35141(13) 0.0268(6) Uani 1 1 d . . . . .
C4 C -0.1714(4) 0.9964(4) 0.00477(18) 0.0347(8) Uani 1 1 d . . . . .
F4 F -0.1235(3) 0.8030(2) -0.04868(10) 0.0459(6) Uani 1 1 d . . . . .
C5 C -0.1393(4) 1.0780(4) 0.05988(19) 0.0338(8) Uani 1 1 d . . . . .
F5 F -0.2736(2) 1.0262(3) -0.04869(11) 0.0449(5) Uani 1 1 d . . . . .
C6 C -0.0314(4) 1.0475(3) 0.11364(16) 0.0291(7) Uani 1 1 d . . . . .
F6 F -0.2105(3) 1.1902(2) 0.05979(12) 0.0466(6) Uani 1 1 d . . . . .
C7 C 0.2869(4) 0.8801(3) 0.16316(16) 0.0269(7) Uani 1 1 d . . . . .
F7 F 0.0018(2) 1.1339(2) 0.16416(10) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.3327(4) 0.9206(3) 0.10252(16) 0.0279(7) Uani 1 1 d . . . . .
C9 C 0.4125(4) 0.8402(4) 0.07130(17) 0.0322(7) Uani 1 1 d . . . . .
H9 H 0.438968 0.756136 0.089412 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4540(4) 0.8809(4) 0.01414(18) 0.0386(8) Uani 1 1 d . . . . .
H10 H 0.509717 0.825116 -0.006165 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4150(4) 1.0020(4) -0.01354(19) 0.0399(9) Uani 1 1 d . . . . .
H11 H 0.443290 1.029274 -0.052887 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3347(4) 1.0830(4) 0.0161(2) 0.0392(9) Uani 1 1 d . . . . .
H12 H 0.306980 1.165996 -0.003094 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2943(4) 1.0440(3) 0.07397(18) 0.0312(7) Uani 1 1 d . . . . .
H13 H 0.240221 1.101059 0.094485 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3769(4) 0.8241(3) 0.22068(16) 0.0268(7) Uani 1 1 d . . . . .
C15 C 0.5205(4) 0.8065(3) 0.23285(17) 0.0304(7) Uani 1 1 d . . . . .
H15 H 0.569495 0.829771 0.199485 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5926(4) 0.7546(4) 0.29426(18) 0.0330(7) Uani 1 1 d . . . . .
H16 H 0.690621 0.741885 0.302562 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5208(4) 0.7214(3) 0.34338(17) 0.0290(7) Uani 1 1 d . . . . .
H17 H 0.569545 0.685561 0.385067 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3780(4) 0.7410(3) 0.33113(16) 0.0249(6) Uani 1 1 d . . . . .
C19 C 0.2887(4) 0.7143(3) 0.37535(16) 0.0270(7) Uani 1 1 d . . . . .
C20 C 0.3345(3) 0.6520(3) 0.44156(16) 0.0264(7) Uani 1 1 d . . . . .
C21 C 0.4092(4) 0.5341(4) 0.45026(18) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.436725 0.494936 0.413100 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4430(4) 0.4748(4) 0.5129(2) 0.0356(8) Uani 1 1 d . . . . .
H22 H 0.495615 0.396245 0.518587 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4013(4) 0.5281(4) 0.56723(19) 0.0389(8) Uani 1 1 d . . . . .
H23 H 0.422325 0.484765 0.609511 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3285(4) 0.6452(4) 0.55997(18) 0.0380(8) Uani 1 1 d . . . . .
H24 H 0.301331 0.683102 0.597512 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2955(4) 0.7068(3) 0.49775(17) 0.0306(7) Uani 1 1 d . . . . .
H25 H 0.245842 0.786975 0.493057 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0513(4) 0.6999(3) 0.38070(16) 0.0263(7) Uani 1 1 d . . . . .
C27 C -0.0295(4) 0.7714(3) 0.41498(16) 0.0293(7) Uani 1 1 d . . . . .
F27 F -0.0087(2) 0.9000(2) 0.42439(10) 0.0370(5) Uani 1 1 d . . . . .
C28 C -0.1283(4) 0.7145(4) 0.44432(18) 0.0334(8) Uani 1 1 d . . . . .
F28 F -0.2027(3) 0.7879(2) 0.47720(12) 0.0453(6) Uani 1 1 d . . . . .
C29 C -0.1486(4) 0.5811(4) 0.44063(19) 0.0359(8) Uani 1 1 d . . . . .
F29 F -0.2451(2) 0.5261(3) 0.46863(12) 0.0475(6) Uani 1 1 d . . . . .
C30 C -0.0691(4) 0.5061(4) 0.40744(18) 0.0341(8) Uani 1 1 d . . . . .
F30 F -0.0864(3) 0.3761(2) 0.40446(12) 0.0461(6) Uani 1 1 d . . . . .
C31 C 0.0271(4) 0.5652(3) 0.37786(17) 0.0298(7) Uani 1 1 d . . . . .
F31 F 0.1031(2) 0.48816(19) 0.34632(11) 0.0376(5) Uani 1 1 d . . . . .
C32 C 0.1507(4) 0.5650(3) 0.20807(19) 0.0348(8) Uani 1 1 d . . . . .
H32A H 0.215882 0.548278 0.249996 0.042 Uiso 1 1 calc R U . . .
H32B H 0.201479 0.590608 0.175189 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0630(5) 0.4462(4) 0.1849(2) 0.0467(10) Uani 1 1 d . . . . .
H33A H 0.042052 0.399571 0.222208 0.056 Uiso 1 1 calc R U . . .
H33B H 0.108244 0.388348 0.159569 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0672(5) 0.5058(4) 0.1410(2) 0.0518(12) Uani 1 1 d . . . . .
H34A H -0.145304 0.447584 0.135710 0.062 Uiso 1 1 calc R U . . .
H34B H -0.052946 0.528317 0.097337 0.062 Uiso 1 1 calc R U . . .
C35 C -0.0884(4) 0.6271(4) 0.1806(2) 0.0449(10) Uani 1 1 d . . . . .
H35A H -0.132436 0.695149 0.150857 0.054 Uiso 1 1 calc R U . . .
H35B H -0.145395 0.607651 0.211780 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3016(5) 1.0945(4) 0.2852(2) 0.0406(9) Uani 1 1 d . . . . .
H36A H 0.286369 1.110445 0.237693 0.049 Uiso 1 1 calc R U . . .
H36B H 0.385609 1.044393 0.299333 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3130(5) 1.2233(4) 0.3238(2) 0.0437(9) Uani 1 1 d . . . . .
H37A H 0.408712 1.245831 0.342432 0.052 Uiso 1 1 calc R U . . .
H37B H 0.268822 1.293042 0.295419 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2379(6) 1.1946(4) 0.3781(2) 0.0494(11) Uani 1 1 d . . . . .
H38A H 0.204228 1.273045 0.394584 0.059 Uiso 1 1 calc R U . . .
H38B H 0.296803 1.148835 0.414920 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1183(6) 1.1090(4) 0.3415(3) 0.0562(13) Uani 1 1 d . . . . .
H39A H 0.079905 1.059102 0.372807 0.067 Uiso 1 1 calc R U . . .
H39B H 0.045538 1.160573 0.314121 0.067 Uiso 1 1 calc R U . . .
O41 O 0.5995(12) 0.1963(10) 0.2044(7) 0.105(3) Uani 0.5 1 d D U P A 1
C42 C 0.730(3) 0.252(3) 0.243(2) 0.104(6) Uani 0.5 1 d D U P A 1
H42A H 0.755884 0.210223 0.286534 0.125 Uiso 0.5 1 calc R U P A 1
H42B H 0.802986 0.239618 0.220211 0.125 Uiso 0.5 1 calc R U P A 1
C43 C 0.7089(12) 0.3897(16) 0.2524(7) 0.077(3) Uani 0.5 1 d D U P A 1
H43A H 0.763420 0.440978 0.228545 0.092 Uiso 0.5 1 calc R U P A 1
H43B H 0.733364 0.413027 0.299229 0.092 Uiso 0.5 1 calc R U P A 1
C44 C 0.561(2) 0.4081(17) 0.2246(15) 0.079(4) Uani 0.5 1 d D U P A 1
H44A H 0.513556 0.416679 0.260674 0.095 Uiso 0.5 1 calc R U P A 1
H44B H 0.546671 0.487179 0.198753 0.095 Uiso 0.5 1 calc R U P A 1
C45 C 0.502(3) 0.300(2) 0.182(2) 0.070(4) Uani 0.5 1 d D U P A 1
H45A H 0.410815 0.277519 0.188497 0.084 Uiso 0.5 1 calc R U P A 1
H45B H 0.494760 0.319424 0.135465 0.084 Uiso 0.5 1 calc R U P A 1
C41B C 0.624(2) 0.2675(15) 0.1826(11) 0.105(4) Uani 0.5 1 d D U P B 2
H41B H 0.677090 0.311775 0.152405 0.126 Uiso 0.5 1 calc R U P B 2
C42B C 0.705(4) 0.278(3) 0.2540(19) 0.108(7) Uani 0.5 1 d D U P B 2
H42C H 0.687961 0.205348 0.280505 0.130 Uiso 0.5 1 calc R U P B 2
H42D H 0.803225 0.286349 0.256898 0.130 Uiso 0.5 1 calc R U P B 2
C43B C 0.6470(13) 0.3965(15) 0.2735(6) 0.074(3) Uani 0.5 1 d D U P B 2
H43C H 0.719391 0.460619 0.285810 0.088 Uiso 0.5 1 calc R U P B 2
H43D H 0.609359 0.379921 0.312218 0.088 Uiso 0.5 1 calc R U P B 2
C44B C 0.532(3) 0.4493(18) 0.2165(14) 0.079(4) Uani 0.5 1 d D U P B 2
H44C H 0.457362 0.486373 0.233365 0.095 Uiso 0.5 1 calc R U P B 2
H44D H 0.567875 0.514084 0.190845 0.095 Uiso 0.5 1 calc R U P B 2
C45B C 0.486(3) 0.333(2) 0.176(2) 0.069(4) Uani 0.5 1 d D U P B 2
H45C H 0.443762 0.354416 0.130090 0.082 Uiso 0.5 1 calc R U P B 2
H45D H 0.422996 0.281046 0.194615 0.082 Uiso 0.5 1 calc R U P B 2
C46B C 0.6230(19) 0.1262(16) 0.1706(10) 0.110(5) Uani 0.5 1 d D . P B 2
H46A H 0.718974 0.094695 0.176299 0.165 Uiso 0.5 1 calc R U P B 2
H46B H 0.578547 0.081926 0.202796 0.165 Uiso 0.5 1 calc R U P B 2
H46C H 0.570513 0.107642 0.124631 0.165 Uiso 0.5 1 calc R U P B 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
Cl1 Al1 2.2003(13) . ?
Al1 N2 1.870(3) . ?
Al1 N1 2.008(3) . ?
Al1 N3 2.012(3) . ?
Al1 O2 2.055(3) . ?
Al1 O1 2.085(3) . ?
C1 C2 1.392(5) . ?
C1 N1 1.398(4) . ?
C1 C6 1.400(5) . ?
N1 C7 1.378(4) . ?
O1 C35 1.454(5) . ?
O1 C32 1.464(4) . ?
C2 F3 1.344(4) . ?
C2 C3 1.373(5) . ?
N2 C14 1.385(4) . ?
N2 C18 1.386(4) . ?
O2 C39 1.448(5) . ?
O2 C36 1.461(5) . ?
C3 F4 1.347(4) . ?
C3 C4 1.386(5) . ?
N3 C19 1.377(5) . ?
N3 C26 1.414(4) . ?
C4 F5 1.339(4) . ?
C4 C5 1.378(6) . ?
C5 F6 1.347(4) . ?
C5 C6 1.377(5) . ?
C6 F7 1.342(4) . ?
C7 C14 1.420(5) . ?
C7 C8 1.470(4) . ?
C8 C9 1.389(5) . ?
C8 C13 1.407(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C15 C16 1.396(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(5) . ?
C19 C20 1.469(5) . ?
C20 C21 1.405(5) . ?
C20 C25 1.406(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 C31 1.400(5) . ?
C27 F27 1.341(4) . ?
C27 C28 1.382(5) . ?
C28 F28 1.333(4) . ?
C28 C29 1.381(6) . ?
C29 F29 1.339(4) . ?
C29 C30 1.380(6) . ?
C30 F30 1.343(4) . ?
C30 C31 1.375(5) . ?
C31 F31 1.347(4) . ?
C32 C33 1.505(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C33 C34 1.514(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C34 C35 1.524(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C36 C37 1.528(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C37 C38 1.493(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C38 C39 1.520(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
O41 C45 1.43(2) . ?
O41 C42 1.46(3) . ?
C42 C43 1.44(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C43 C44 1.45(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C44 C45 1.45(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C41B C46B 1.468(18) . ?
C41B C45B 1.49(2) . ?
C41B C42B 1.50(3) . ?
C41B H41B 1.0000 . ?
C42B C43B 1.43(2) . ?
C42B H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C43B C44B 1.53(2) . ?
C43B H43C 0.9600 . ?
C43B H43D 0.9600 . ?
C44B C45B 1.46(2) . ?
C44B H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C45B H45C 0.9600 . ?
C45B H45D 0.9600 . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 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
N2 Al1 N1 79.59(12) . . ?
N2 Al1 N3 80.32(12) . . ?
N1 Al1 N3 159.63(13) . . ?
N2 Al1 O2 90.20(12) . . ?
N1 Al1 O2 89.51(11) . . ?
N3 Al1 O2 93.85(11) . . ?
N2 Al1 O1 91.68(12) . . ?
N1 Al1 O1 88.44(11) . . ?
N3 Al1 O1 88.86(11) . . ?
O2 Al1 O1 176.93(11) . . ?
N2 Al1 Cl1 178.78(10) . . ?
N1 Al1 Cl1 101.60(9) . . ?
N3 Al1 Cl1 98.51(9) . . ?
O2 Al1 Cl1 89.55(9) . . ?
O1 Al1 Cl1 88.63(8) . . ?
C2 C1 N1 123.1(3) . . ?
C2 C1 C6 115.5(3) . . ?
N1 C1 C6 121.4(3) . . ?
C7 N1 C1 119.1(3) . . ?
C7 N1 Al1 114.9(2) . . ?
C1 N1 Al1 124.2(2) . . ?
C35 O1 C32 109.2(3) . . ?
C35 O1 Al1 129.7(2) . . ?
C32 O1 Al1 120.4(2) . . ?
F3 C2 C3 118.2(3) . . ?
F3 C2 C1 119.1(3) . . ?
C3 C2 C1 122.7(3) . . ?
C14 N2 C18 120.6(3) . . ?
C14 N2 Al1 120.1(2) . . ?
C18 N2 Al1 119.0(2) . . ?
C39 O2 C36 108.1(3) . . ?
C39 O2 Al1 129.3(3) . . ?
C36 O2 Al1 122.4(2) . . ?
F4 C3 C2 120.2(3) . . ?
F4 C3 C4 119.5(3) . . ?
C2 C3 C4 120.3(3) . . ?
C19 N3 C26 116.2(3) . . ?
C19 N3 Al1 114.1(2) . . ?
C26 N3 Al1 126.2(2) . . ?
F5 C4 C5 121.1(3) . . ?
F5 C4 C3 120.2(3) . . ?
C5 C4 C3 118.7(3) . . ?
F6 C5 C6 120.1(3) . . ?
F6 C5 C4 119.6(3) . . ?
C6 C5 C4 120.2(3) . . ?
F7 C6 C5 118.1(3) . . ?
F7 C6 C1 119.3(3) . . ?
C5 C6 C1 122.5(3) . . ?
N1 C7 C14 113.1(3) . . ?
N1 C7 C8 122.9(3) . . ?
C14 C7 C8 123.8(3) . . ?
C9 C8 C13 118.0(3) . . ?
C9 C8 C7 122.1(3) . . ?
C13 C8 C7 119.8(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
N2 C14 C15 119.6(3) . . ?
N2 C14 C7 112.0(3) . . ?
C15 C14 C7 128.1(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 N2 120.1(3) . . ?
C17 C18 C19 127.3(3) . . ?
N2 C18 C19 112.6(3) . . ?
N3 C19 C18 113.5(3) . . ?
N3 C19 C20 122.2(3) . . ?
C18 C19 C20 124.2(3) . . ?
C21 C20 C25 118.2(3) . . ?
C21 C20 C19 122.1(3) . . ?
C25 C20 C19 119.5(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 C26 C31 115.6(3) . . ?
C27 C26 N3 122.9(3) . . ?
C31 C26 N3 121.5(3) . . ?
F27 C27 C28 116.9(3) . . ?
F27 C27 C26 120.5(3) . . ?
C28 C27 C26 122.5(3) . . ?
F28 C28 C29 119.8(3) . . ?
F28 C28 C27 120.1(3) . . ?
C29 C28 C27 120.1(3) . . ?
F29 C29 C30 120.7(4) . . ?
F29 C29 C28 120.1(4) . . ?
C30 C29 C28 119.1(3) . . ?
F30 C30 C31 120.6(3) . . ?
F30 C30 C29 119.7(3) . . ?
C31 C30 C29 119.7(3) . . ?
F31 C31 C30 117.7(3) . . ?
F31 C31 C26 119.3(3) . . ?
C30 C31 C26 122.9(3) . . ?
O1 C32 C33 104.9(3) . . ?
O1 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
O1 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 101.9(3) . . ?
C32 C33 H33A 111.4 . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C34 C33 H33B 111.4 . . ?
H33A C33 H33B 109.2 . . ?
C33 C34 C35 102.4(3) . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34B 111.3 . . ?
C35 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
O1 C35 C34 105.2(4) . . ?
O1 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
O1 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O2 C36 C37 106.3(3) . . ?
O2 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O2 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 102.8(3) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C37 C38 C39 102.1(3) . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
C39 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
O2 C39 C38 103.5(4) . . ?
O2 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
O2 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C45 O41 C42 108.9(18) . . ?
C43 C42 O41 108.8(19) . . ?
C43 C42 H42A 109.9 . . ?
O41 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C42 C43 C44 103.6(16) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C45 C44 C43 111.5(17) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
O41 C45 C44 103.1(17) . . ?
O41 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
O41 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C46B C41B C45B 117.0(18) . . ?
C46B C41B C42B 102.6(18) . . ?
C45B C41B C42B 109(2) . . ?
C46B C41B H41B 109.3 . . ?
C45B C41B H41B 109.3 . . ?
C42B C41B H41B 109.3 . . ?
C43B C42B C41B 100.3(19) . . ?
C43B C42B H42C 111.7 . . ?
C41B C42B H42C 111.7 . . ?
C43B C42B H42D 111.7 . . ?
C41B C42B H42D 111.7 . . ?
H42C C42B H42D 109.5 . . ?
C42B C43B C44B 111.1(17) . . ?
C42B C43B H43C 109.4 . . ?
C44B C43B H43C 109.4 . . ?
C42B C43B H43D 109.4 . . ?
C44B C43B H43D 109.4 . . ?
H43C C43B H43D 108.0 . . ?
C45B C44B C43B 102.8(15) . . ?
C45B C44B H44C 111.2 . . ?
C43B C44B H44C 111.2 . . ?
C45B C44B H44D 111.2 . . ?
C43B C44B H44D 111.2 . . ?
H44C C44B H44D 109.1 . . ?
C44B C45B C41B 99(2) . . ?
C44B C45B H45C 112.0 . . ?
C41B C45B H45C 112.0 . . ?
C44B C45B H45D 112.0 . . ?
C41B C45B H45D 112.0 . . ?
H45C C45B H45D 109.6 . . ?
C41B C46B H46A 109.5 . . ?
C41B C46B H46B 109.5 . . ?
H46A C46B H46B 109.5 . . ?
C41B C46B H46C 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 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
C2 C1 N1 C7 57.1(4) . . . . ?
C6 C1 N1 C7 -124.6(3) . . . . ?
C2 C1 N1 Al1 -106.5(3) . . . . ?
C6 C1 N1 Al1 71.8(4) . . . . ?
N1 C1 C2 F3 -0.4(5) . . . . ?
C6 C1 C2 F3 -178.8(3) . . . . ?
N1 C1 C2 C3 179.2(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
N1 Al1 N2 C14 3.2(2) . . . . ?
N3 Al1 N2 C14 179.9(3) . . . . ?
O2 Al1 N2 C14 -86.2(2) . . . . ?
O1 Al1 N2 C14 91.4(2) . . . . ?
N1 Al1 N2 C18 177.2(3) . . . . ?
N3 Al1 N2 C18 -6.2(2) . . . . ?
O2 Al1 N2 C18 87.7(2) . . . . ?
O1 Al1 N2 C18 -94.7(2) . . . . ?
F3 C2 C3 F4 -1.5(5) . . . . ?
C1 C2 C3 F4 178.9(3) . . . . ?
F3 C2 C3 C4 178.2(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
F4 C3 C4 F5 -0.8(5) . . . . ?
C2 C3 C4 F5 179.5(3) . . . . ?
F4 C3 C4 C5 -179.6(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
F5 C4 C5 F6 -0.8(5) . . . . ?
C3 C4 C5 F6 178.0(3) . . . . ?
F5 C4 C5 C6 -178.3(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
F6 C5 C6 F7 -1.7(5) . . . . ?
C4 C5 C6 F7 175.7(3) . . . . ?
F6 C5 C6 C1 -178.5(3) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C2 C1 C6 F7 -176.3(3) . . . . ?
N1 C1 C6 F7 5.2(5) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
N1 C1 C6 C5 -178.0(3) . . . . ?
C1 N1 C7 C14 -167.7(3) . . . . ?
Al1 N1 C7 C14 -2.6(4) . . . . ?
C1 N1 C7 C8 17.4(5) . . . . ?
Al1 N1 C7 C8 -177.5(2) . . . . ?
N1 C7 C8 C9 -137.3(4) . . . . ?
C14 C7 C8 C9 48.3(5) . . . . ?
N1 C7 C8 C13 41.9(5) . . . . ?
C14 C7 C8 C13 -132.4(4) . . . . ?
C13 C8 C9 C10 0.6(5) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C9 C8 C13 C12 0.4(5) . . . . ?
C7 C8 C13 C12 -178.9(3) . . . . ?
C18 N2 C14 C15 -4.2(5) . . . . ?
Al1 N2 C14 C15 169.6(2) . . . . ?
C18 N2 C14 C7 -179.4(3) . . . . ?
Al1 N2 C14 C7 -5.5(4) . . . . ?
N1 C7 C14 N2 5.0(4) . . . . ?
C8 C7 C14 N2 179.8(3) . . . . ?
N1 C7 C14 C15 -169.7(3) . . . . ?
C8 C7 C14 C15 5.2(5) . . . . ?
N2 C14 C15 C16 2.8(5) . . . . ?
C7 C14 C15 C16 177.1(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 N2 -1.0(5) . . . . ?
C16 C17 C18 C19 -179.3(3) . . . . ?
C14 N2 C18 C17 3.3(4) . . . . ?
Al1 N2 C18 C17 -170.6(2) . . . . ?
C14 N2 C18 C19 -178.1(3) . . . . ?
Al1 N2 C18 C19 8.0(4) . . . . ?
C26 N3 C19 C18 160.8(3) . . . . ?
Al1 N3 C19 C18 0.3(4) . . . . ?
C26 N3 C19 C20 -21.6(4) . . . . ?
Al1 N3 C19 C20 178.0(2) . . . . ?
C17 C18 C19 N3 173.5(3) . . . . ?
N2 C18 C19 N3 -4.9(4) . . . . ?
C17 C18 C19 C20 -4.1(5) . . . . ?
N2 C18 C19 C20 177.4(3) . . . . ?
N3 C19 C20 C21 131.0(4) . . . . ?
C18 C19 C20 C21 -51.6(5) . . . . ?
N3 C19 C20 C25 -44.9(5) . . . . ?
C18 C19 C20 C25 132.5(4) . . . . ?
C25 C20 C21 C22 -0.1(5) . . . . ?
C19 C20 C21 C22 -176.1(3) . . . . ?
C20 C21 C22 C23 1.6(6) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C20 0.1(6) . . . . ?
C21 C20 C25 C24 -0.7(5) . . . . ?
C19 C20 C25 C24 175.3(3) . . . . ?
C19 N3 C26 C27 119.3(4) . . . . ?
Al1 N3 C26 C27 -82.9(4) . . . . ?
C19 N3 C26 C31 -59.3(4) . . . . ?
Al1 N3 C26 C31 98.4(4) . . . . ?
C31 C26 C27 F27 175.8(3) . . . . ?
N3 C26 C27 F27 -2.9(5) . . . . ?
C31 C26 C27 C28 -0.4(5) . . . . ?
N3 C26 C27 C28 -179.1(3) . . . . ?
F27 C27 C28 F28 3.3(5) . . . . ?
C26 C27 C28 F28 179.5(3) . . . . ?
F27 C27 C28 C29 -175.6(3) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
F28 C28 C29 F29 1.6(6) . . . . ?
C27 C28 C29 F29 -179.5(3) . . . . ?
F28 C28 C29 C30 -178.9(3) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
F29 C29 C30 F30 -1.5(6) . . . . ?
C28 C29 C30 F30 178.9(3) . . . . ?
F29 C29 C30 C31 178.6(3) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
F30 C30 C31 F31 -0.2(5) . . . . ?
C29 C30 C31 F31 179.6(3) . . . . ?
F30 C30 C31 C26 -178.6(3) . . . . ?
C29 C30 C31 C26 1.2(6) . . . . ?
C27 C26 C31 F31 -178.9(3) . . . . ?
N3 C26 C31 F31 -0.2(5) . . . . ?
C27 C26 C31 C30 -0.6(5) . . . . ?
N3 C26 C31 C30 178.1(3) . . . . ?
C35 O1 C32 C33 -17.0(4) . . . . ?
Al1 O1 C32 C33 171.3(2) . . . . ?
O1 C32 C33 C34 35.4(4) . . . . ?
C32 C33 C34 C35 -39.9(4) . . . . ?
C32 O1 C35 C34 -8.4(4) . . . . ?
Al1 O1 C35 C34 162.3(2) . . . . ?
C33 C34 C35 O1 30.2(4) . . . . ?
C39 O2 C36 C37 4.2(4) . . . . ?
Al1 O2 C36 C37 179.9(2) . . . . ?
O2 C36 C37 C38 21.5(4) . . . . ?
C36 C37 C38 C39 -37.7(4) . . . . ?
C36 O2 C39 C38 -27.9(4) . . . . ?
Al1 O2 C39 C38 156.8(2) . . . . ?
C37 C38 C39 O2 41.0(4) . . . . ?
C45 O41 C42 C43 7(4) . . . . ?
O41 C42 C43 C44 6(4) . . . . ?
C42 C43 C44 C45 -17(4) . . . . ?
C42 O41 C45 C44 -16(4) . . . . ?
C43 C44 C45 O41 21(4) . . . . ?
C46B C41B C42B C43B -152(2) . . . . ?
C45B C41B C42B C43B -28(4) . . . . ?
C41B C42B C43B C44B 2(4) . . . . ?
C42B C43B C44B C45B 24(4) . . . . ?
C43B C44B C45B C41B -38(3) . . . . ?
C46B C41B C45B C44B 158(2) . . . . ?
C42B C41B C45B C44B 43(3) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_ama77_a
_database_code_depnum_ccdc_archive 'CCDC 2002364'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-04 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         'C70 H66 Al N10, 3(C6 H6)'
_chemical_formula_sum            'C88 H84 Al N10'
_chemical_formula_weight         1308.63
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.1574(4)
_cell_length_b                   16.2905(3)
_cell_length_c                   19.3440(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.1050(10)
_cell_angle_gamma                90
_cell_volume                     7148.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    21619
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      68.66

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21026
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.340
_diffrn_reflns_theta_max         68.656
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6497
_reflns_number_gt                5191
_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       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+11.4087P] 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         6497
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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 0.5000 0.66527(5) 0.2500 0.0252(2) Uani 1 2 d S T P . .
N3 N 0.44053(7) 0.57415(11) 0.25204(9) 0.0252(4) Uani 1 1 d . . . . .
N1 N 0.56561(7) 0.74735(11) 0.29224(9) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.50554(7) 0.66629(11) 0.35090(9) 0.0251(4) Uani 1 1 d . . . . .
N5 N 0.36225(9) 0.34074(12) 0.02310(10) 0.0378(4) Uani 1 1 d . . . . .
N4 N 0.71308(9) 0.83362(13) 0.13180(11) 0.0435(5) Uani 1 1 d . . . . .
C28 C 0.41768(8) 0.51464(13) 0.19533(10) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.60385(9) 0.77222(13) 0.25457(11) 0.0271(4) Uani 1 1 d . . . . .
C29 C 0.42734(9) 0.43121(13) 0.20921(11) 0.0281(4) Uani 1 1 d . . . . .
H29 H 0.4466 0.4131 0.2583 0.034 Uiso 1 1 calc R U . . .
C2 C 0.54426(9) 0.72028(13) 0.39857(11) 0.0285(4) Uani 1 1 d . . . . .
C6 C 0.46728(9) 0.62123(13) 0.37336(11) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.58037(9) 0.76175(13) 0.36535(11) 0.0287(4) Uani 1 1 d . . . . .
C30 C 0.40957(9) 0.37388(13) 0.15322(11) 0.0291(4) Uani 1 1 d . . . . .
H30 H 0.4176 0.3174 0.1644 0.035 Uiso 1 1 calc R U . . .
C32 C 0.36965(9) 0.48210(14) 0.06656(11) 0.0307(5) Uani 1 1 d . . . . .
H32 H 0.3493 0.5004 0.0178 0.037 Uiso 1 1 calc R U . . .
C14 C 0.38657(9) 0.51320(13) 0.32844(10) 0.0278(4) Uani 1 1 d . . . . .
C31 C 0.37977(9) 0.39798(14) 0.07989(11) 0.0293(4) Uani 1 1 d . . . . .
C8 C 0.62730(9) 0.81871(14) 0.40724(11) 0.0312(5) Uani 1 1 d . . . . .
C7 C 0.43137(10) 0.56687(14) 0.31537(11) 0.0331(5) Uani 1 1 d . . . . .
C33 C 0.38869(9) 0.53912(14) 0.12288(11) 0.0293(4) Uani 1 1 d . . . . .
H33 H 0.3819 0.5959 0.1119 0.035 Uiso 1 1 calc R U . . .
C21 C 0.66206(9) 0.74616(14) 0.27664(11) 0.0320(5) Uani 1 1 d . . . . .
H21 H 0.6773 0.7131 0.3195 0.038 Uiso 1 1 calc R U . . .
C3 C 0.54186(10) 0.73110(14) 0.46932(11) 0.0341(5) Uani 1 1 d . . . . .
H3 H 0.5677 0.7689 0.5022 0.041 Uiso 1 1 calc R U . . .
C23 C 0.67770(10) 0.81579(14) 0.17419(12) 0.0351(5) Uani 1 1 d . . . . .
C25 C 0.58288(10) 0.81996(14) 0.19114(12) 0.0328(5) Uani 1 1 d . . . . .
H25 H 0.5431 0.8380 0.1745 0.039 Uiso 1 1 calc R U . . .
C22 C 0.69835(10) 0.76746(15) 0.23743(12) 0.0371(5) Uani 1 1 d . . . . .
H22 H 0.7380 0.7488 0.2539 0.045 Uiso 1 1 calc R U . . .
C5 C 0.46420(10) 0.63032(15) 0.44287(12) 0.0348(5) Uani 1 1 d . . . . .
H5 H 0.4371 0.5989 0.4577 0.042 Uiso 1 1 calc R U . . .
C19 C 0.32775(10) 0.52031(15) 0.28318(12) 0.0369(5) Uani 1 1 d . . . . .
H19 H 0.3167 0.5580 0.2433 0.044 Uiso 1 1 calc R U . . .
C15 C 0.40137(11) 0.45721(14) 0.38600(12) 0.0365(5) Uani 1 1 d . . . . .
H15 H 0.4414 0.4518 0.4169 0.044 Uiso 1 1 calc R U . . .
C24 C 0.61891(10) 0.84164(15) 0.15187(12) 0.0372(5) Uani 1 1 d . . . . .
H24 H 0.6035 0.8747 0.1090 0.045 Uiso 1 1 calc R U . . .
C4 C 0.50213(10) 0.68709(15) 0.49141(11) 0.0363(5) Uani 1 1 d . . . . .
H4 H 0.5003 0.6950 0.5392 0.044 Uiso 1 1 calc R U . . .
C13 C 0.66906(10) 0.79507(16) 0.47440(12) 0.0378(5) Uani 1 1 d . . . . .
H13 H 0.6672 0.7417 0.4933 0.045 Uiso 1 1 calc R U . . .
C35 C 0.31707(11) 0.36296(16) -0.04614(12) 0.0398(5) Uani 1 1 d . . . . .
H35A H 0.2800 0.3741 -0.0378 0.060 Uiso 1 1 calc R U . . .
H35B H 0.3113 0.3176 -0.0812 0.060 Uiso 1 1 calc R U . . .
H35C H 0.3295 0.4121 -0.0662 0.060 Uiso 1 1 calc R U . . .
C17 C 0.30149(12) 0.41642(16) 0.35527(13) 0.0459(6) Uani 1 1 d . . . . .
H17 H 0.2724 0.3835 0.3646 0.055 Uiso 1 1 calc R U . . .
C12 C 0.71331(11) 0.84890(18) 0.51378(14) 0.0467(6) Uani 1 1 d . . . . .
H12 H 0.7411 0.8324 0.5597 0.056 Uiso 1 1 calc R U . . .
C34 C 0.37187(12) 0.25436(15) 0.03912(13) 0.0417(6) Uani 1 1 d . . . . .
H34A H 0.4134 0.2450 0.0687 0.063 Uiso 1 1 calc R U . . .
H34B H 0.3620 0.2235 -0.0071 0.063 Uiso 1 1 calc R U . . .
H34C H 0.3468 0.2358 0.0666 0.063 Uiso 1 1 calc R U . . .
C9 C 0.63215(11) 0.89699(15) 0.38048(14) 0.0402(5) Uani 1 1 d . . . . .
H9 H 0.6047 0.9141 0.3345 0.048 Uiso 1 1 calc R U . . .
C16 C 0.35893(12) 0.40917(16) 0.39928(13) 0.0441(6) Uani 1 1 d . . . . .
H16 H 0.3698 0.3712 0.4390 0.053 Uiso 1 1 calc R U . . .
C18 C 0.28500(11) 0.47114(18) 0.29715(14) 0.0466(6) Uani 1 1 d . . . . .
H18 H 0.2448 0.4755 0.2667 0.056 Uiso 1 1 calc R U . . .
C10 C 0.67656(12) 0.95015(17) 0.42024(16) 0.0491(6) Uani 1 1 d . . . . .
H10 H 0.6791 1.0035 0.4016 0.059 Uiso 1 1 calc R U . . .
C11 C 0.71694(12) 0.92587(18) 0.48655(16) 0.0514(7) Uani 1 1 d . . . . .
H11 H 0.7474 0.9624 0.5135 0.062 Uiso 1 1 calc R U . . .
C27 C 0.77425(12) 0.8070(2) 0.15975(15) 0.0551(7) Uani 1 1 d . . . . .
H27A H 0.7953 0.8370 0.2051 0.083 Uiso 1 1 calc R U . . .
H27B H 0.7927 0.8180 0.1228 0.083 Uiso 1 1 calc R U . . .
H27C H 0.7759 0.7480 0.1702 0.083 Uiso 1 1 calc R U . . .
C26 C 0.70404(14) 0.91015(17) 0.09142(15) 0.0554(8) Uani 1 1 d . . . . .
H26A H 0.6617 0.9192 0.0665 0.083 Uiso 1 1 calc R U . . .
H26B H 0.7237 0.9076 0.0548 0.083 Uiso 1 1 calc R U . . .
H26C H 0.7206 0.9555 0.1256 0.083 Uiso 1 1 calc R U . . .
C016 C 0.46630(14) 0.9753(2) 0.54081(17) 0.0614(8) Uani 1 1 d . . . . .
H016 H 0.4432 0.9586 0.5694 0.074 Uiso 1 1 calc R U . . .
C017 C 0.63947(15) 0.8085(2) 0.66581(17) 0.0643(8) Uani 1 1 d . . . . .
H017 H 0.6581 0.7769 0.6387 0.077 Uiso 1 1 calc R U . . .
C018 C 0.59967(16) 0.7742(2) 0.69183(19) 0.0722(9) Uani 1 1 d . . . . .
H018 H 0.5897 0.7180 0.6818 0.087 Uiso 1 1 calc R U . . .
C019 C 0.57313(18) 0.8181(3) 0.7324(2) 0.0843(12) Uani 1 1 d . . . . .
H019 H 0.5463 0.7921 0.7515 0.101 Uiso 1 1 calc R U . . .
C01A C 0.58587(19) 0.9012(3) 0.7452(2) 0.0843(11) Uani 1 1 d . . . . .
H01A H 0.5675 0.9328 0.7725 0.101 Uiso 1 1 calc R U . . .
C01B C 0.62462(17) 0.9361(2) 0.7183(2) 0.0827(11) Uani 1 1 d . . . . .
H01B H 0.6332 0.9929 0.7259 0.099 Uiso 1 1 calc R U . . .
C01C C 0.65221(17) 0.8895(2) 0.6795(2) 0.0772(10) Uani 1 1 d . . . . .
H01C H 0.6805 0.9146 0.6622 0.093 Uiso 1 1 calc R U . . .
C01D C 0.4535(2) 1.0450(2) 0.5020(2) 0.0923(13) Uani 1 1 d . . . . .
H01D H 0.4207 1.0771 0.5023 0.111 Uiso 1 1 calc R U . . .
C01E C 0.5120(2) 0.9290(2) 0.5392(2) 0.0926(13) Uani 1 1 d . . . . .
H01E H 0.5208 0.8789 0.5659 0.111 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 N2 1.9101(16) . ?
Al1 N2 1.9102(16) 2_655 ?
Al1 N1 2.0193(18) 2_655 ?
Al1 N1 2.0194(18) . ?
Al1 N3 2.0755(18) 2_655 ?
Al1 N3 2.0755(18) . ?
N3 C7 1.323(3) . ?
N3 C28 1.425(2) . ?
N1 C1 1.355(2) . ?
N1 C20 1.418(2) . ?
N2 C6 1.363(3) . ?
N2 C2 1.381(3) . ?
N5 C31 1.391(3) . ?
N5 C34 1.442(3) . ?
N5 C35 1.453(3) . ?
N4 C23 1.403(3) . ?
N4 C26 1.447(3) . ?
N4 C27 1.454(3) . ?
C28 C29 1.389(3) . ?
C28 C33 1.393(3) . ?
C20 C21 1.388(3) . ?
C20 C25 1.393(3) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C2 C3 1.401(3) . ?
C2 C1 1.420(3) . ?
C6 C5 1.380(3) . ?
C6 C7 1.458(3) . ?
C1 C8 1.473(3) . ?
C30 C31 1.408(3) . ?
C30 H30 0.9500 . ?
C32 C33 1.385(3) . ?
C32 C31 1.400(3) . ?
C32 H32 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C19 1.394(3) . ?
C14 C7 1.479(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.398(3) . ?
C33 H33 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C23 C22 1.395(3) . ?
C23 C24 1.400(3) . ?
C25 C24 1.383(3) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C5 C4 1.409(3) . ?
C5 H5 0.9500 . ?
C19 C18 1.405(3) . ?
C19 H19 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C4 H4 0.9500 . ?
C13 C12 1.390(3) . ?
C13 H13 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 C16 1.361(4) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C12 C11 1.374(4) . ?
C12 H12 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C016 C01E 1.346(4) . ?
C016 C01D 1.337(5) . ?
C016 H016 0.9500 . ?
C017 C018 1.350(5) . ?
C017 C01C 1.360(5) . ?
C017 H017 0.9500 . ?
C018 C019 1.373(5) . ?
C018 H018 0.9500 . ?
C019 C01A 1.391(5) . ?
C019 H019 0.9500 . ?
C01A C01B 1.343(5) . ?
C01A H01A 0.9500 . ?
C01B C01C 1.388(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D C01E 1.404(5) 5_676 ?
C01D H01D 0.9500 . ?
C01E C01D 1.404(5) 5_676 ?
C01E H01E 0.9500 . ?

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 Al1 N2 179.00(12) . 2_655 ?
N2 Al1 N1 100.21(7) . 2_655 ?
N2 Al1 N1 79.12(7) 2_655 2_655 ?
N2 Al1 N1 79.12(7) . . ?
N2 Al1 N1 100.21(7) 2_655 . ?
N1 Al1 N1 97.06(10) 2_655 . ?
N2 Al1 N3 102.70(7) . 2_655 ?
N2 Al1 N3 78.03(7) 2_655 2_655 ?
N1 Al1 N3 156.64(6) 2_655 2_655 ?
N1 Al1 N3 91.67(7) . 2_655 ?
N2 Al1 N3 78.03(7) . . ?
N2 Al1 N3 102.70(7) 2_655 . ?
N1 Al1 N3 91.67(7) 2_655 . ?
N1 Al1 N3 156.64(6) . . ?
N3 Al1 N3 88.68(10) 2_655 . ?
C7 N3 C28 120.52(17) . . ?
C7 N3 Al1 114.77(14) . . ?
C28 N3 Al1 124.01(12) . . ?
C1 N1 C20 120.18(17) . . ?
C1 N1 Al1 115.18(13) . . ?
C20 N1 Al1 122.72(13) . . ?
C6 N2 C2 120.55(17) . . ?
C6 N2 Al1 120.26(13) . . ?
C2 N2 Al1 118.78(13) . . ?
C31 N5 C34 120.09(19) . . ?
C31 N5 C35 119.28(19) . . ?
C34 N5 C35 117.10(19) . . ?
C23 N4 C26 119.0(2) . . ?
C23 N4 C27 117.8(2) . . ?
C26 N4 C27 113.8(2) . . ?
C29 C28 C33 117.87(18) . . ?
C29 C28 N3 121.45(18) . . ?
C33 C28 N3 120.50(19) . . ?
C21 C20 C25 117.71(19) . . ?
C21 C20 N1 121.63(19) . . ?
C25 C20 N1 120.55(18) . . ?
C30 C29 C28 121.55(19) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
N2 C2 C3 119.12(19) . . ?
N2 C2 C1 112.44(17) . . ?
C3 C2 C1 128.4(2) . . ?
N2 C6 C5 121.50(19) . . ?
N2 C6 C7 111.79(17) . . ?
C5 C6 C7 126.70(19) . . ?
N1 C1 C2 114.07(18) . . ?
N1 C1 C8 124.04(18) . . ?
C2 C1 C8 121.81(18) . . ?
C29 C30 C31 121.0(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C33 C32 C31 121.46(19) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C15 C14 C19 119.0(2) . . ?
C15 C14 C7 121.6(2) . . ?
C19 C14 C7 119.4(2) . . ?
N5 C31 C32 121.60(19) . . ?
N5 C31 C30 121.3(2) . . ?
C32 C31 C30 117.05(19) . . ?
C9 C8 C13 118.1(2) . . ?
C9 C8 C1 121.2(2) . . ?
C13 C8 C1 120.7(2) . . ?
N3 C7 C6 114.41(18) . . ?
N3 C7 C14 125.19(19) . . ?
C6 C7 C14 120.29(18) . . ?
C32 C33 C28 121.1(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C22 C23 C24 117.3(2) . . ?
C22 C23 N4 121.6(2) . . ?
C24 C23 N4 121.0(2) . . ?
C24 C25 C20 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C14 C19 C18 119.3(2) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C3 C4 C5 119.84(19) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C01E C016 C01D 119.8(3) . . ?
C01E C016 H016 120.1 . . ?
C01D C016 H016 120.1 . . ?
C018 C017 C01C 118.1(4) . . ?
C018 C017 H017 121.0 . . ?
C01C C017 H017 121.0 . . ?
C017 C018 C019 122.0(4) . . ?
C017 C018 H018 119.0 . . ?
C019 C018 H018 119.0 . . ?
C018 C019 C01A 119.4(4) . . ?
C018 C019 H019 120.3 . . ?
C01A C019 H019 120.3 . . ?
C01B C01A C019 118.9(4) . . ?
C01B C01A H01A 120.5 . . ?
C019 C01A H01A 120.5 . . ?
C01A C01B C01C 120.4(4) . . ?
C01A C01B H01B 119.8 . . ?
C01C C01B H01B 119.8 . . ?
C017 C01C C01B 121.1(4) . . ?
C017 C01C H01C 119.4 . . ?
C01B C01C H01C 119.4 . . ?
C016 C01D C01E 120.5(3) . 5_676 ?
C016 C01D H01D 119.8 . . ?
C01E C01D H01D 119.8 5_676 . ?
C016 C01E C01D 119.7(3) . 5_676 ?
C016 C01E H01E 120.1 . . ?
C01D C01E H01E 120.1 5_676 . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.049

