# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Zg6a
_database_code_depnum_ccdc_archive 'CCDC 1868043'
loop_
_audit_author_name
_audit_author_address
'Linda J. W. Shimo'
; The Weizmann Institute of Science
Israel
;
_audit_update_record             
;
2018-09-16 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;
# Data collected solved and refined by Yael Diskin-Posner

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C47 H15 Al F15 I3 N6), 3(C5 H5 N)'
_chemical_formula_sum            'C203 H75 Al4 F60 I12 N27'
_chemical_formula_weight         5662.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   16.56630(10)
_cell_length_b                   22.86060(10)
_cell_length_c                   26.44610(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10015.55(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48875
_cell_measurement_theta_min      4.2640
_cell_measurement_theta_max      79.5040

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             5420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    15.778
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73996
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.278
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20347
_reflns_number_gt                19527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+39.1715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.217(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20347
_refine_ls_number_parameters     1421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
I2 I 0.53948(7) 0.55856(5) 0.49249(4) 0.0255(3) Uani 0.517(2) 1 d . . P A 1
I3 I 0.63888(4) 0.50825(3) 0.36781(2) 0.03240(14) Uani 1 1 d . . . . .
I17 I 0.42039(5) 0.42243(3) 0.69777(2) 0.03969(17) Uani 1 1 d . . . . .
I18 I 0.47113(7) 0.53883(5) 0.59288(5) 0.0266(4) Uani 0.483(2) 1 d . . P A 2
Al1 Al 0.50237(15) 0.30679(11) 0.49481(9) 0.0188(5) Uani 1 1 d . . . . .
F21 F 0.4922(3) 0.3817(3) 0.2955(2) 0.0340(13) Uani 1 1 d . . . . .
F22 F 0.5617(5) 0.4119(3) 0.2073(2) 0.0525(19) Uani 1 1 d . . . . .
F23 F 0.7257(5) 0.4144(3) 0.1994(2) 0.0526(19) Uani 1 1 d . . . . .
F24 F 0.8192(4) 0.3824(4) 0.2799(3) 0.0548(19) Uani 1 1 d . . . . .
F25 F 0.7492(3) 0.3507(3) 0.3673(3) 0.0429(15) Uani 1 1 d . . . . .
F27 F 0.4063(3) 0.1205(3) 0.3857(2) 0.0295(12) Uani 1 1 d . . . . .
F28 F 0.3966(4) 0.0080(3) 0.3621(2) 0.0406(14) Uani 1 1 d . . . . .
F29 F 0.4811(4) -0.0737(3) 0.4158(3) 0.0465(17) Uani 1 1 d . . . . .
F30 F 0.5779(4) -0.0381(3) 0.4936(3) 0.0439(15) Uani 1 1 d . . . . .
F31 F 0.5908(3) 0.0755(2) 0.5165(2) 0.0308(12) Uani 1 1 d . . . . .
F33 F 0.2732(3) 0.2858(3) 0.6460(2) 0.0385(14) Uani 1 1 d . . . . .
F34 F 0.2265(4) 0.2636(3) 0.7419(2) 0.0391(15) Uani 1 1 d . . . . .
F35 F 0.3397(4) 0.2449(3) 0.8144(2) 0.0436(15) Uani 1 1 d . . . . .
F36 F 0.4996(4) 0.2483(4) 0.7906(2) 0.054(2) Uani 1 1 d . . . . .
F37 F 0.5452(3) 0.2662(4) 0.6938(2) 0.0445(17) Uani 1 1 d . . . . .
N1 N 0.5307(4) 0.3792(3) 0.4640(3) 0.0180(14) Uani 1 1 d . . . . .
N2 N 0.5311(4) 0.2652(3) 0.4353(3) 0.0190(14) Uani 1 1 d . . . . .
N3 N 0.4728(4) 0.2395(3) 0.5326(3) 0.0204(14) Uani 1 1 d . . . . .
N4 N 0.4784(4) 0.3560(3) 0.5505(3) 0.0205(14) Uani 1 1 d . . . . .
N5 N 0.3807(4) 0.3208(3) 0.4686(3) 0.0218(14) Uani 1 1 d . . . . .
N6 N 0.6243(4) 0.3014(3) 0.5226(3) 0.0202(14) Uani 1 1 d . . . . .
C1 C 0.5225(5) 0.4277(4) 0.4937(3) 0.0208(16) Uani 1 1 d . . . . .
C2 C 0.5520(5) 0.4760(4) 0.4666(3) 0.0222(17) Uani 1 1 d . . . . .
H2 H 0.5529 0.5155 0.4778 0.027 Uiso 0.483(2) 1 calc R U P A 2
C3 C 0.5796(5) 0.4555(4) 0.4207(3) 0.0215(17) Uani 1 1 d . . . . .
C4 C 0.5650(5) 0.3941(4) 0.4188(3) 0.0194(16) Uani 1 1 d . . . . .
C5 C 0.5806(5) 0.3492(4) 0.3830(3) 0.0196(16) Uani 1 1 d . . . . .
C6 C 0.5658(5) 0.2895(4) 0.3915(3) 0.0186(16) Uani 1 1 d . . . . .
C7 C 0.5862(5) 0.2417(4) 0.3582(3) 0.0219(17) Uani 1 1 d . . . . .
H7 H 0.6098 0.2451 0.3256 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5657(5) 0.1915(4) 0.3816(3) 0.0214(17) Uani 1 1 d . . . . .
H8 H 0.5733 0.1532 0.3685 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5306(5) 0.2057(4) 0.4293(3) 0.0190(16) Uani 1 1 d . . . . .
C10 C 0.5021(5) 0.1669(4) 0.4664(3) 0.0186(16) Uani 1 1 d . . . . .
C11 C 0.4760(5) 0.1830(4) 0.5159(3) 0.0206(17) Uani 1 1 d . . . . .
C12 C 0.4484(5) 0.1450(4) 0.5557(3) 0.0229(17) Uani 1 1 d . . . . .
H12 H 0.4435 0.1036 0.5540 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4307(5) 0.1792(4) 0.5960(3) 0.0265(19) Uani 1 1 d . . . . .
H13 H 0.4113 0.1661 0.6279 0.032 Uiso 1 1 calc R U . . .
C0AA C 0.4464(5) 0.2388(4) 0.5822(3) 0.0205(17) Uani 1 1 d . . . . .
C15 C 0.4370(5) 0.2883(4) 0.6137(3) 0.0234(18) Uani 1 1 d . . . . .
C16 C 0.4531(5) 0.3470(4) 0.5990(3) 0.0208(17) Uani 1 1 d . . . . .
C17 C 0.4493(5) 0.4023(5) 0.6228(3) 0.027(2) Uani 1 1 d . . . . .
C18 C 0.4741(5) 0.4443(4) 0.5884(4) 0.0257(18) Uani 1 1 d . . . . .
H18 H 0.4783 0.4852 0.5943 0.031 Uiso 0.517(2) 1 calc R U P A 1
C19 C 0.4920(5) 0.4143(4) 0.5428(3) 0.0218(17) Uani 1 1 d . . . . .
C20 C 0.6192(5) 0.3649(4) 0.3344(3) 0.0198(16) Uani 1 1 d . . . . .
C21 C 0.5735(6) 0.3805(4) 0.2914(3) 0.0231(17) Uani 1 1 d . . . . .
C22 C 0.6082(7) 0.3974(5) 0.2467(4) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.6911(8) 0.3980(5) 0.2422(4) 0.038(3) Uani 1 1 d . . . . .
C24 C 0.7382(6) 0.3816(5) 0.2834(4) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.7018(6) 0.3649(5) 0.3277(4) 0.028(2) Uani 1 1 d . . . . .
C26 C 0.4976(5) 0.1036(4) 0.4520(3) 0.0211(17) Uani 1 1 d . . . . .
C27 C 0.4508(5) 0.0835(4) 0.4127(3) 0.0236(17) Uani 1 1 d . . . . .
C28 C 0.4443(6) 0.0247(4) 0.3995(4) 0.030(2) Uani 1 1 d . . . . .
C29 C 0.4872(6) -0.0159(5) 0.4271(4) 0.034(2) Uani 1 1 d . . . . .
C30 C 0.5357(6) 0.0017(4) 0.4672(4) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.5414(5) 0.0606(4) 0.4785(4) 0.0271(19) Uani 1 1 d . . . . .
C32 C 0.4108(6) 0.2764(4) 0.6669(3) 0.0240(18) Uani 1 1 d . . . . .
C33 C 0.3299(5) 0.2754(4) 0.6809(3) 0.0237(18) Uani 1 1 d . . . . .
C34 C 0.3055(6) 0.2654(5) 0.7296(4) 0.030(2) Uani 1 1 d . . . . .
C35 C 0.3628(6) 0.2556(5) 0.7672(4) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.4435(6) 0.2565(6) 0.7543(4) 0.037(2) Uani 1 1 d . . . . .
C37 C 0.4667(6) 0.2669(5) 0.7048(4) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.3185(5) 0.3242(4) 0.5008(4) 0.0267(19) Uani 1 1 d . . . . .
H38 H 0.3282 0.3169 0.5357 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2404(6) 0.3377(4) 0.4856(4) 0.030(2) Uani 1 1 d . . . . .
H39 H 0.1979 0.3390 0.5097 0.036 Uiso 1 1 calc R U . . .
C40 C 0.2249(6) 0.3492(4) 0.4354(4) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.1722 0.3589 0.4241 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2893(6) 0.3460(4) 0.4021(4) 0.030(2) Uani 1 1 d . . . . .
H41 H 0.2809 0.3533 0.3671 0.036 Uiso 1 1 calc R U . . .
C42 C 0.3659(5) 0.3322(4) 0.4194(4) 0.0232(17) Uani 1 1 d . . . . .
H42 H 0.4093 0.3307 0.3960 0.028 Uiso 1 1 calc R U . . .
C43 C 0.6415(5) 0.2928(4) 0.5719(3) 0.0235(17) Uani 1 1 d . . . . .
H43 H 0.5977 0.2865 0.5945 0.028 Uiso 1 1 calc R U . . .
C44 C 0.7186(6) 0.2925(4) 0.5914(4) 0.0270(19) Uani 1 1 d . . . . .
H44 H 0.7273 0.2866 0.6266 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7828(6) 0.3010(4) 0.5591(4) 0.0265(19) Uani 1 1 d . . . . .
H45 H 0.8367 0.3003 0.5714 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7670(5) 0.3105(4) 0.5082(4) 0.0275(19) Uani 1 1 d . . . . .
H46 H 0.8100 0.3170 0.4850 0.033 Uiso 1 1 calc R U . . .
C47 C 0.6880(5) 0.3104(4) 0.4918(3) 0.0230(18) Uani 1 1 d . . . . .
H47 H 0.6778 0.3171 0.4569 0.028 Uiso 1 1 calc R U . . .
I49 I 0.23717(4) 0.45584(3) 0.58955(2) 0.0252(2) Uani 0.906(3) 1 d . . P B 3
I50 I 0.15792(6) 0.56316(3) 0.68878(3) 0.0524(2) Uani 1 1 d . . . . .
I64 I 0.38045(4) 0.48997(3) 0.35627(2) 0.02682(13) Uani 1 1 d . . . . .
I65 I 0.3029(10) 0.4517(8) 0.4949(7) 0.098(5) Uiso 0.094(3) 1 d . . P B 4
Al2 Al 0.26154(14) 0.68781(11) 0.49390(9) 0.0172(5) Uani 1 1 d . . . . .
F68 F 0.0301(3) 0.7078(3) 0.6464(2) 0.0371(14) Uani 1 1 d . . . . .
F69 F -0.0132(4) 0.7315(3) 0.7429(2) 0.0383(15) Uani 1 1 d . . . . .
F70 F 0.1030(4) 0.7462(3) 0.8148(2) 0.0437(16) Uani 1 1 d . . . . .
F71 F 0.2605(4) 0.7383(4) 0.7893(2) 0.0527(19) Uani 1 1 d . . . . .
F72 F 0.3037(4) 0.7176(3) 0.6925(2) 0.0440(16) Uani 1 1 d . . . . .
F74 F 0.3459(3) 0.9201(3) 0.5273(2) 0.0324(12) Uani 1 1 d . . . . .
F75 F 0.3270(4) 1.0336(3) 0.5091(3) 0.0453(16) Uani 1 1 d . . . . .
F76 F 0.2328(5) 1.0710(3) 0.4303(3) 0.0540(18) Uani 1 1 d . . . . .
F77 F 0.1601(4) 0.9912(3) 0.3696(2) 0.0431(14) Uani 1 1 d . . . . .
F78 F 0.1747(3) 0.8772(2) 0.3883(2) 0.0272(11) Uani 1 1 d . . . . .
F80 F 0.5075(3) 0.6521(3) 0.3685(2) 0.0361(13) Uani 1 1 d . . . . .
F81 F 0.5824(4) 0.6259(4) 0.2812(3) 0.0517(19) Uani 1 1 d . . . . .
F82 F 0.4941(5) 0.5931(3) 0.1989(2) 0.057(2) Uani 1 1 d . . . . .
F83 F 0.3301(5) 0.5968(3) 0.2029(2) 0.0495(18) Uani 1 1 d . . . . .
F84 F 0.2552(4) 0.6223(3) 0.2905(2) 0.0352(13) Uani 1 1 d . . . . .
N7 N 0.2371(4) 0.6353(3) 0.5479(3) 0.0204(14) Uani 1 1 d . . . . .
N8 N 0.2315(4) 0.7527(3) 0.5341(3) 0.0182(13) Uani 1 1 d . . . . .
N9 N 0.2914(4) 0.7321(3) 0.4361(3) 0.0171(13) Uani 1 1 d . . . . .
N10 N 0.2900(4) 0.6162(3) 0.4612(3) 0.0196(14) Uani 1 1 d . . . . .
N11 N 0.1396(4) 0.6762(3) 0.4664(3) 0.0187(14) Uani 1 1 d . . . . .
N12 N 0.3835(4) 0.6930(3) 0.5225(3) 0.0221(15) Uani 1 1 d . . . . .
C03P C -0.0164(6) 0.6573(5) 0.4306(4) 0.033(2) Uani 1 1 d . . . . .
H03P H -0.0696 0.6513 0.4183 0.040 Uiso 1 1 calc R U . . .
C48 C 0.2506(5) 0.5771(4) 0.5388(3) 0.0215(17) Uani 1 1 d . . . . .
C49 C 0.2291(5) 0.5465(4) 0.5827(3) 0.0228(17) Uani 1 1 d . . . . .
H49 H 0.2328 0.5054 0.5875 0.027 Uiso 0.094(3) 1 calc R U P B 4
C50 C 0.2018(5) 0.5861(5) 0.6174(3) 0.0248(19) Uani 1 1 d . . . . .
C51 C 0.2085(5) 0.6418(4) 0.5965(3) 0.0223(17) Uani 1 1 d . . . . .
C52 C 0.1932(5) 0.7012(4) 0.6130(3) 0.0204(17) Uani 1 1 d . . . . .
C53 C 0.2035(5) 0.7519(4) 0.5836(3) 0.0215(17) Uani 1 1 d . . . . .
C54 C 0.1898(5) 0.8103(4) 0.5997(3) 0.0223(18) Uani 1 1 d . . . . .
H54 H 0.1707 0.8220 0.6320 0.027 Uiso 1 1 calc R U . . .
C55 C 0.2088(5) 0.8467(4) 0.5603(3) 0.0214(17) Uani 1 1 d . . . . .
H55 H 0.2046 0.8882 0.5602 0.026 Uiso 1 1 calc R U . . .
C56 C 0.2363(5) 0.8105(4) 0.5192(3) 0.0166(15) Uani 1 1 d . . . . .
C57 C 0.2637(5) 0.8294(4) 0.4713(3) 0.0180(15) Uani 1 1 d . . . . .
C58 C 0.2917(5) 0.7912(4) 0.4331(3) 0.0165(15) Uani 1 1 d . . . . .
C59 C 0.3280(5) 0.8080(4) 0.3854(3) 0.0226(17) Uani 1 1 d . . . . .
H59 H 0.3372 0.8467 0.3737 0.027 Uiso 1 1 calc R U . . .
C60 C 0.3462(5) 0.7577(4) 0.3606(3) 0.0204(16) Uani 1 1 d . . . . .
H60 H 0.3695 0.7552 0.3278 0.024 Uiso 1 1 calc R U . . .
C61 C 0.3250(5) 0.7096(4) 0.3916(3) 0.0167(15) Uani 1 1 d . . . . .
C62 C 0.3386(5) 0.6500(4) 0.3812(3) 0.0189(16) Uani 1 1 d . . . . .
C63 C 0.3224(5) 0.6038(4) 0.4152(3) 0.0169(15) Uani 1 1 d . . . . .
C64 C 0.3332(5) 0.5414(4) 0.4142(3) 0.0182(15) Uani 1 1 d . . . . .
C65 C 0.3082(5) 0.5188(4) 0.4601(3) 0.0224(17) Uani 1 1 d . . . . .
H65 H 0.3087 0.4789 0.4700 0.027 Uiso 0.906(3) 1 calc R U P B 5
C66 C 0.2819(5) 0.5666(4) 0.4891(3) 0.0201(16) Uani 1 1 d . . . . .
C67 C 0.1684(5) 0.7113(4) 0.6667(3) 0.0210(17) Uani 1 1 d . . . . .
C68 C 0.0880(6) 0.7151(4) 0.6812(3) 0.0265(19) Uani 1 1 d . . . . .
C69 C 0.0655(6) 0.7272(5) 0.7302(3) 0.027(2) Uani 1 1 d . . . . .
C70 C 0.1243(7) 0.7347(5) 0.7668(3) 0.031(2) Uani 1 1 d . . . . .
C71 C 0.2035(7) 0.7313(5) 0.7543(4) 0.033(2) Uani 1 1 d . . . . .
C72 C 0.2252(6) 0.7198(5) 0.7038(3) 0.031(2) Uani 1 1 d . . . . .
C73 C 0.2598(5) 0.8928(4) 0.4600(3) 0.0185(16) Uani 1 1 d . . . . .
C74 C 0.2978(5) 0.9359(4) 0.4888(3) 0.0238(17) Uani 1 1 d . . . . .
C75 C 0.2884(6) 0.9947(5) 0.4800(4) 0.033(2) Uani 1 1 d . . . . .
C76 C 0.2417(6) 1.0138(4) 0.4394(4) 0.034(2) Uani 1 1 d . . . . .
C77 C 0.2053(6) 0.9727(5) 0.4094(4) 0.032(2) Uani 1 1 d . . . . .
C78 C 0.2138(5) 0.9148(4) 0.4188(4) 0.0245(18) Uani 1 1 d . . . . .
C79 C 0.3787(5) 0.6369(4) 0.3320(3) 0.0194(16) Uani 1 1 d . . . . .
C80 C 0.4614(6) 0.6379(4) 0.3284(3) 0.0238(18) Uani 1 1 d . . . . .
C81 C 0.5006(7) 0.6238(5) 0.2834(4) 0.033(2) Uani 1 1 d . . . . .
C82 C 0.4564(7) 0.6085(5) 0.2425(4) 0.036(2) Uani 1 1 d . . . . .
C83 C 0.3736(7) 0.6084(4) 0.2440(3) 0.031(2) Uani 1 1 d . . . . .
C84 C 0.3354(6) 0.6232(4) 0.2888(3) 0.0258(18) Uani 1 1 d . . . . .
C85 C 0.1256(5) 0.6694(4) 0.4165(3) 0.0252(18) Uani 1 1 d . . . . .
H85 H 0.1699 0.6709 0.3938 0.030 Uiso 1 1 calc R U . . .
C86 C 0.0490(6) 0.6601(5) 0.3974(4) 0.034(2) Uani 1 1 d . . . . .
H86 H 0.0410 0.6558 0.3620 0.041 Uiso 1 1 calc R U . . .
C87 C -0.0021(6) 0.6633(5) 0.4813(4) 0.030(2) Uani 1 1 d . . . . .
H87 H -0.0453 0.6608 0.5048 0.035 Uiso 1 1 calc R U . . .
C88 C 0.0771(6) 0.6731(4) 0.4979(4) 0.0268(19) Uani 1 1 d . . . . .
H88 H 0.0865 0.6777 0.5331 0.032 Uiso 1 1 calc R U . . .
C89 C 0.4000(5) 0.6947(4) 0.5721(3) 0.0235(18) Uani 1 1 d . . . . .
H89 H 0.3561 0.6949 0.5952 0.028 Uiso 1 1 calc R U . . .
C90 C 0.4772(6) 0.6963(5) 0.5915(4) 0.030(2) Uani 1 1 d . . . . .
H90 H 0.4859 0.6988 0.6269 0.036 Uiso 1 1 calc R U . . .
C91 C 0.5420(6) 0.6941(5) 0.5585(4) 0.032(2) Uani 1 1 d . . . . .
H91 H 0.5959 0.6938 0.5708 0.039 Uiso 1 1 calc R U . . .
C92 C 0.5268(6) 0.6924(6) 0.5076(4) 0.043(3) Uani 1 1 d . . . . .
H92 H 0.5700 0.6917 0.4840 0.051 Uiso 1 1 calc R U . . .
C93 C 0.4477(5) 0.6918(6) 0.4912(4) 0.035(2) Uani 1 1 d . . . . .
H93 H 0.4380 0.6904 0.4558 0.042 Uiso 1 1 calc R U . . .
N13 N 0.7440(8) 0.5734(6) 0.2944(5) 0.065(3) Uani 1 1 d . . . . .
C94 C 0.8032(10) 0.6106(9) 0.3042(6) 0.073(5) Uani 1 1 d . . . . .
H94 H 0.8145 0.6203 0.3384 0.087 Uiso 1 1 calc R U . . .
C95 C 0.8479(10) 0.6353(12) 0.2674(7) 0.092(7) Uani 1 1 d . . . . .
H95 H 0.8920 0.6601 0.2756 0.110 Uiso 1 1 calc R U . . .
C96 C 0.8280(12) 0.6237(11) 0.2164(7) 0.089(6) Uani 1 1 d . . . . .
H96 H 0.8599 0.6392 0.1898 0.107 Uiso 1 1 calc R U . . .
C97 C 0.7632(13) 0.5902(7) 0.2064(6) 0.071(5) Uani 1 1 d . . . . .
H97 H 0.7437 0.5850 0.1729 0.085 Uiso 1 1 calc R U . . .
C98 C 0.7278(11) 0.5648(7) 0.2458(6) 0.064(4) Uani 1 1 d . . . . .
H98 H 0.6864 0.5374 0.2384 0.076 Uiso 1 1 calc R U . . .
C14 C 0.1205(16) 0.5276(11) 0.3439(9) 0.044(5) Uani 0.5 1 d . . P . .
H14 H 0.1769 0.5303 0.3378 0.053 Uiso 0.5 1 calc R U P . .
C99 C 0.0943(17) 0.5139(11) 0.3889(10) 0.050(6) Uani 0.5 1 d . . P . .
H99 H 0.1313 0.5095 0.4161 0.060 Uiso 0.5 1 calc R U P . .
C100 C 0.0137(16) 0.5061(13) 0.3969(10) 0.053(7) Uani 0.5 1 d . . P . .
H100 H -0.0042 0.4944 0.4294 0.063 Uiso 0.5 1 calc R U P . .
C101 C -0.0424(14) 0.5146(11) 0.3594(9) 0.041(5) Uani 0.5 1 d . . P . .
H101 H -0.0984 0.5085 0.3649 0.050 Uiso 0.5 1 calc R U P . .
C102 C -0.0148(18) 0.5311(14) 0.3170(13) 0.066(9) Uani 0.5 1 d . . P . .
H102 H -0.0528 0.5394 0.2911 0.080 Uiso 0.5 1 calc R U P . .
N103 N 0.0671(13) 0.5382(10) 0.3052(7) 0.046(5) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 C2 2.018(9) . ?
I3 C3 2.092(9) . ?
I17 C17 2.092(8) . ?
I18 C18 2.165(9) . ?
Al1 N4 1.895(8) . ?
Al1 N2 1.899(8) . ?
Al1 N3 1.899(8) . ?
Al1 N1 1.903(8) . ?
Al1 N6 2.154(8) . ?
Al1 N5 2.155(8) . ?
F21 C21 1.351(11) . ?
F22 C22 1.338(12) . ?
F23 C23 1.322(12) . ?
F24 C24 1.345(12) . ?
F25 C25 1.348(12) . ?
F27 C27 1.329(11) . ?
F28 C28 1.323(12) . ?
F29 C29 1.360(12) . ?
F30 C30 1.343(12) . ?
F31 C31 1.339(11) . ?
F33 C33 1.338(11) . ?
F34 C34 1.347(11) . ?
F35 C35 1.329(11) . ?
F36 C36 1.349(12) . ?
F37 C37 1.333(11) . ?
N1 C1 1.366(11) . ?
N1 C4 1.368(11) . ?
N2 C9 1.371(11) . ?
N2 C6 1.407(11) . ?
N3 C11 1.367(12) . ?
N3 C0AA 1.383(11) . ?
N4 C16 1.365(11) . ?
N4 C19 1.366(12) . ?
N5 C38 1.341(12) . ?
N5 C42 1.348(12) . ?
N6 C43 1.348(11) . ?
N6 C47 1.348(11) . ?
C1 C2 1.406(13) . ?
C1 C19 1.425(12) . ?
C2 C3 1.380(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(12) . ?
C4 C5 1.421(12) . ?
C5 C6 1.404(12) . ?
C5 C20 1.480(12) . ?
C6 C7 1.443(12) . ?
C7 C8 1.349(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(12) . ?
C10 C11 1.426(11) . ?
C10 C26 1.499(12) . ?
C11 C12 1.440(12) . ?
C12 C13 1.356(13) . ?
C12 H12 0.9500 . ?
C13 C0AA 1.435(13) . ?
C13 H13 0.9500 . ?
C0AA C15 1.412(13) . ?
C15 C16 1.423(14) . ?
C15 C32 1.497(12) . ?
C16 C17 1.413(14) . ?
C17 C18 1.384(14) . ?
C18 C19 1.420(12) . ?
C18 H18 0.9500 . ?
C20 C25 1.379(13) . ?
C20 C21 1.413(12) . ?
C21 C22 1.370(13) . ?
C22 C23 1.378(17) . ?
C23 C24 1.393(17) . ?
C24 C25 1.372(14) . ?
C26 C27 1.376(13) . ?
C26 C31 1.408(13) . ?
C27 C28 1.393(13) . ?
C28 C29 1.377(16) . ?
C29 C30 1.390(16) . ?
C30 C31 1.383(14) . ?
C32 C37 1.381(13) . ?
C32 C33 1.390(13) . ?
C33 C34 1.371(13) . ?
C34 C35 1.393(15) . ?
C35 C36 1.380(15) . ?
C36 C37 1.385(14) . ?
C38 C39 1.390(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(13) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.378(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
I49 C49 2.084(9) . ?
I50 C50 2.090(8) . ?
I64 C64 2.084(8) . ?
I65 C65 1.793(19) . ?
Al2 N8 1.890(7) . ?
Al2 N9 1.898(7) . ?
Al2 N7 1.908(8) . ?
Al2 N10 1.911(8) . ?
Al2 N12 2.160(8) . ?
Al2 N11 2.164(7) . ?
F68 C68 1.340(11) . ?
F69 C69 1.350(11) . ?
F70 C70 1.344(10) . ?
F71 C71 1.332(12) . ?
F72 C72 1.336(11) . ?
F74 C74 1.341(11) . ?
F75 C75 1.340(12) . ?
F76 C76 1.337(12) . ?
F77 C77 1.360(12) . ?
F78 C78 1.343(11) . ?
F80 C80 1.346(11) . ?
F81 C81 1.357(13) . ?
F82 C82 1.357(10) . ?
F83 C83 1.333(11) . ?
F84 C84 1.329(12) . ?
N7 C48 1.370(11) . ?
N7 C51 1.379(10) . ?
N8 C56 1.383(11) . ?
N8 C53 1.388(11) . ?
N9 C58 1.354(11) . ?
N9 C61 1.400(10) . ?
N10 C63 1.358(10) . ?
N10 C66 1.359(11) . ?
N11 C88 1.331(12) . ?
N11 C85 1.348(11) . ?
N12 C89 1.342(11) . ?
N12 C93 1.348(11) . ?
C03P C87 1.367(15) . ?
C03P C86 1.396(15) . ?
C03P H03P 0.9500 . ?
C48 C49 1.403(12) . ?
C48 C66 1.433(12) . ?
C49 C50 1.367(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(13) . ?
C51 C52 1.448(13) . ?
C52 C53 1.408(13) . ?
C52 C67 1.497(11) . ?
C53 C54 1.418(13) . ?
C54 C55 1.369(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.440(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.412(12) . ?
C57 C58 1.414(12) . ?
C57 C73 1.483(12) . ?
C58 C59 1.449(12) . ?
C59 C60 1.357(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.416(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.409(12) . ?
C62 C63 1.414(12) . ?
C62 C79 1.490(11) . ?
C63 C64 1.438(12) . ?
C64 C65 1.380(11) . ?
C65 C66 1.405(13) . ?
C65 H65 0.9500 . ?
C67 C72 1.374(13) . ?
C67 C68 1.388(13) . ?
C68 C69 1.376(12) . ?
C69 C70 1.384(15) . ?
C70 C71 1.355(15) . ?
C71 C72 1.407(13) . ?
C73 C74 1.396(12) . ?
C73 C78 1.421(13) . ?
C74 C75 1.373(14) . ?
C75 C76 1.393(16) . ?
C76 C77 1.370(16) . ?
C77 C78 1.355(14) . ?
C79 C80 1.374(13) . ?
C79 C84 1.386(12) . ?
C80 C81 1.393(13) . ?
C81 C82 1.353(16) . ?
C82 C83 1.373(17) . ?
C83 C84 1.383(13) . ?
C85 C86 1.382(13) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.403(13) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.378(13) . ?
C89 H89 0.9500 . ?
C90 C91 1.384(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.368(15) . ?
C91 H91 0.9500 . ?
C92 C93 1.380(13) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
N13 C94 1.32(2) . ?
N13 C98 1.33(2) . ?
C94 C95 1.35(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.41(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.35(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.33(2) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C14 C99 1.31(4) . ?
C14 N103 1.37(3) . ?
C14 H14 0.9500 . ?
C99 C100 1.36(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.37(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.27(4) . ?
C101 H101 0.9500 . ?
C102 N103 1.40(4) . ?
C102 H102 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
N4 Al1 N2 173.4(4) . . ?
N4 Al1 N3 91.0(3) . . ?
N2 Al1 N3 95.5(3) . . ?
N4 Al1 N1 82.4(3) . . ?
N2 Al1 N1 91.1(3) . . ?
N3 Al1 N1 173.3(3) . . ?
N4 Al1 N6 88.0(3) . . ?
N2 Al1 N6 91.1(3) . . ?
N3 Al1 N6 90.9(3) . . ?
N1 Al1 N6 87.9(3) . . ?
N4 Al1 N5 88.1(3) . . ?
N2 Al1 N5 92.4(3) . . ?
N3 Al1 N5 92.8(3) . . ?
N1 Al1 N5 87.9(3) . . ?
N6 Al1 N5 174.6(3) . . ?
C1 N1 C4 110.0(7) . . ?
C1 N1 Al1 115.8(6) . . ?
C4 N1 Al1 133.9(6) . . ?
C9 N2 C6 107.4(7) . . ?
C9 N2 Al1 126.3(6) . . ?
C6 N2 Al1 125.9(6) . . ?
C11 N3 C0AA 108.0(7) . . ?
C11 N3 Al1 125.8(6) . . ?
C0AA N3 Al1 126.1(6) . . ?
C16 N4 C19 109.7(7) . . ?
C16 N4 Al1 134.8(7) . . ?
C19 N4 Al1 115.4(6) . . ?
C38 N5 C42 117.5(8) . . ?
C38 N5 Al1 121.5(6) . . ?
C42 N5 Al1 120.6(6) . . ?
C43 N6 C47 116.2(7) . . ?
C43 N6 Al1 122.4(6) . . ?
C47 N6 Al1 121.3(6) . . ?
N1 C1 C2 108.1(7) . . ?
N1 C1 C19 112.6(8) . . ?
C2 C1 C19 139.2(8) . . ?
C3 C2 C1 107.2(8) . . ?
C3 C2 I2 130.7(7) . . ?
C1 C2 I2 121.7(6) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 108.1(8) . . ?
C2 C3 I3 123.1(7) . . ?
C4 C3 I3 128.6(6) . . ?
N1 C4 C5 118.6(8) . . ?
N1 C4 C3 106.6(7) . . ?
C5 C4 C3 134.8(8) . . ?
C6 C5 C4 124.3(8) . . ?
C6 C5 C20 116.8(7) . . ?
C4 C5 C20 118.8(8) . . ?
C5 C6 N2 125.9(8) . . ?
C5 C6 C7 126.6(8) . . ?
N2 C6 C7 107.5(7) . . ?
C8 C7 C6 107.8(7) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 108.3(8) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C10 123.3(8) . . ?
N2 C9 C8 109.0(7) . . ?
C10 C9 C8 127.7(8) . . ?
C9 C10 C11 125.5(8) . . ?
C9 C10 C26 116.7(7) . . ?
C11 C10 C26 117.8(8) . . ?
N3 C11 C10 123.6(8) . . ?
N3 C11 C12 108.7(7) . . ?
C10 C11 C12 127.7(8) . . ?
C13 C12 C11 107.2(8) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C0AA 108.0(8) . . ?
C12 C13 H13 126.0 . . ?
C0AA C13 H13 126.0 . . ?
N3 C0AA C15 125.8(8) . . ?
N3 C0AA C13 108.0(8) . . ?
C15 C0AA C13 126.2(8) . . ?
C0AA C15 C16 125.0(8) . . ?
C0AA C15 C32 116.2(8) . . ?
C16 C15 C32 118.8(8) . . ?
N4 C16 C17 107.3(8) . . ?
N4 C16 C15 117.2(8) . . ?
C17 C16 C15 135.5(8) . . ?
C18 C17 C16 108.4(7) . . ?
C18 C17 I17 122.5(7) . . ?
C16 C17 I17 129.0(7) . . ?
C17 C18 C19 106.5(8) . . ?
C17 C18 I18 130.6(7) . . ?
C19 C18 I18 122.2(7) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N4 C19 C18 108.1(8) . . ?
N4 C19 C1 113.8(7) . . ?
C18 C19 C1 138.1(9) . . ?
C25 C20 C21 115.3(8) . . ?
C25 C20 C5 122.7(8) . . ?
C21 C20 C5 121.9(8) . . ?
F21 C21 C22 118.9(8) . . ?
F21 C21 C20 118.3(8) . . ?
C22 C21 C20 122.7(9) . . ?
F22 C22 C21 120.0(10) . . ?
F22 C22 C23 120.2(9) . . ?
C21 C22 C23 119.8(10) . . ?
F23 C23 C22 120.6(11) . . ?
F23 C23 C24 120.2(11) . . ?
C22 C23 C24 119.2(9) . . ?
F24 C24 C25 120.1(10) . . ?
F24 C24 C23 120.1(9) . . ?
C25 C24 C23 119.8(10) . . ?
F25 C25 C24 118.2(9) . . ?
F25 C25 C20 118.6(8) . . ?
C24 C25 C20 123.1(9) . . ?
C27 C26 C31 115.7(9) . . ?
C27 C26 C10 122.8(8) . . ?
C31 C26 C10 121.5(8) . . ?
F27 C27 C26 120.4(8) . . ?
F27 C27 C28 115.9(8) . . ?
C26 C27 C28 123.6(9) . . ?
F28 C28 C29 120.7(9) . . ?
F28 C28 C27 120.8(9) . . ?
C29 C28 C27 118.5(9) . . ?
F29 C29 C28 120.1(10) . . ?
F29 C29 C30 119.4(10) . . ?
C28 C29 C30 120.6(9) . . ?
F30 C30 C31 120.8(10) . . ?
F30 C30 C29 120.2(9) . . ?
C31 C30 C29 119.0(10) . . ?
F31 C31 C30 116.8(9) . . ?
F31 C31 C26 120.7(8) . . ?
C30 C31 C26 122.5(9) . . ?
C37 C32 C33 116.8(8) . . ?
C37 C32 C15 121.1(8) . . ?
C33 C32 C15 122.2(8) . . ?
F33 C33 C34 118.0(8) . . ?
F33 C33 C32 119.4(8) . . ?
C34 C33 C32 122.6(9) . . ?
F34 C34 C33 121.2(9) . . ?
F34 C34 C35 119.0(9) . . ?
C33 C34 C35 119.7(9) . . ?
F35 C35 C36 120.9(10) . . ?
F35 C35 C34 120.3(9) . . ?
C36 C35 C34 118.8(9) . . ?
F36 C36 C35 119.3(10) . . ?
F36 C36 C37 120.4(9) . . ?
C35 C36 C37 120.3(9) . . ?
F37 C37 C32 119.9(9) . . ?
F37 C37 C36 118.3(9) . . ?
C32 C37 C36 121.8(9) . . ?
N5 C38 C39 123.0(9) . . ?
N5 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 119.6(9) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 117.4(9) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 H40 121.3 . . ?
C42 C41 C40 120.4(10) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
N5 C42 C41 122.0(9) . . ?
N5 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
N6 C43 C44 123.9(8) . . ?
N6 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
C43 C44 C45 118.8(9) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 118.5(8) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C47 C46 C45 118.9(9) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
N6 C47 C46 123.6(9) . . ?
N6 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
N8 Al2 N9 95.9(3) . . ?
N8 Al2 N7 91.0(3) . . ?
N9 Al2 N7 173.1(3) . . ?
N8 Al2 N10 172.4(3) . . ?
N9 Al2 N10 91.6(3) . . ?
N7 Al2 N10 81.5(3) . . ?
N8 Al2 N12 90.4(3) . . ?
N9 Al2 N12 90.5(3) . . ?
N7 Al2 N12 88.3(3) . . ?
N10 Al2 N12 88.5(3) . . ?
N8 Al2 N11 92.3(3) . . ?
N9 Al2 N11 92.2(3) . . ?
N7 Al2 N11 88.6(3) . . ?
N10 Al2 N11 88.5(3) . . ?
N12 Al2 N11 176.0(3) . . ?
C48 N7 C51 108.9(7) . . ?
C48 N7 Al2 116.4(6) . . ?
C51 N7 Al2 134.7(6) . . ?
C56 N8 C53 107.4(7) . . ?
C56 N8 Al2 125.1(6) . . ?
C53 N8 Al2 127.4(6) . . ?
C58 N9 C61 108.3(7) . . ?
C58 N9 Al2 125.6(6) . . ?
C61 N9 Al2 125.8(6) . . ?
C63 N10 C66 110.5(7) . . ?
C63 N10 Al2 133.0(6) . . ?
C66 N10 Al2 116.4(6) . . ?
C88 N11 C85 118.3(7) . . ?
C88 N11 Al2 121.5(6) . . ?
C85 N11 Al2 120.2(6) . . ?
C89 N12 C93 116.1(8) . . ?
C89 N12 Al2 122.3(6) . . ?
C93 N12 Al2 121.5(6) . . ?
C87 C03P C86 118.5(9) . . ?
C87 C03P H03P 120.7 . . ?
C86 C03P H03P 120.7 . . ?
N7 C48 C49 107.3(7) . . ?
N7 C48 C66 112.5(7) . . ?
C49 C48 C66 140.1(8) . . ?
C50 C49 C48 108.0(8) . . ?
C50 C49 I49 128.5(6) . . ?
C48 C49 I49 123.5(6) . . ?
C50 C49 H49 126.0 . . ?
C48 C49 H49 126.0 . . ?
C49 C50 C51 108.3(7) . . ?
C49 C50 I50 123.7(7) . . ?
C51 C50 I50 128.0(7) . . ?
N7 C51 C50 107.5(8) . . ?
N7 C51 C52 116.2(8) . . ?
C50 C51 C52 136.4(8) . . ?
C53 C52 C51 125.8(8) . . ?
C53 C52 C67 115.5(8) . . ?
C51 C52 C67 118.6(8) . . ?
N8 C53 C52 124.9(8) . . ?
N8 C53 C54 109.0(8) . . ?
C52 C53 C54 126.1(8) . . ?
C55 C54 C53 107.9(7) . . ?
C55 C54 H54 126.1 . . ?
C53 C54 H54 126.1 . . ?
C54 C55 C56 107.3(8) . . ?
C54 C55 H55 126.4 . . ?
C56 C55 H55 126.4 . . ?
N8 C56 C57 124.4(7) . . ?
N8 C56 C55 108.4(7) . . ?
C57 C56 C55 127.1(8) . . ?
C56 C57 C58 124.0(8) . . ?
C56 C57 C73 117.8(7) . . ?
C58 C57 C73 118.2(7) . . ?
N9 C58 C57 124.8(8) . . ?
N9 C58 C59 108.6(7) . . ?
C57 C58 C59 126.5(8) . . ?
C60 C59 C58 106.8(8) . . ?
C60 C59 H59 126.6 . . ?
C58 C59 H59 126.6 . . ?
C59 C60 C61 108.8(7) . . ?
C59 C60 H60 125.6 . . ?
C61 C60 H60 125.6 . . ?
N9 C61 C62 125.6(7) . . ?
N9 C61 C60 107.6(7) . . ?
C62 C61 C60 126.7(7) . . ?
C61 C62 C63 124.6(7) . . ?
C61 C62 C79 115.9(7) . . ?
C63 C62 C79 119.4(7) . . ?
N10 C63 C62 119.3(7) . . ?
N10 C63 C64 105.8(7) . . ?
C62 C63 C64 134.9(7) . . ?
C65 C64 C63 108.5(7) . . ?
C65 C64 I64 123.2(6) . . ?
C63 C64 I64 128.3(6) . . ?
C64 C65 C66 106.4(8) . . ?
C64 C65 I65 141.8(9) . . ?
C66 C65 I65 111.7(8) . . ?
C64 C65 H65 126.8 . . ?
C66 C65 H65 126.8 . . ?
N10 C66 C65 108.8(7) . . ?
N10 C66 C48 113.2(8) . . ?
C65 C66 C48 138.0(8) . . ?
C72 C67 C68 116.8(8) . . ?
C72 C67 C52 120.8(8) . . ?
C68 C67 C52 122.3(8) . . ?
F68 C68 C69 118.5(9) . . ?
F68 C68 C67 119.3(8) . . ?
C69 C68 C67 122.2(9) . . ?
F69 C69 C68 120.7(9) . . ?
F69 C69 C70 119.8(8) . . ?
C68 C69 C70 119.5(9) . . ?
F70 C70 C71 119.7(9) . . ?
F70 C70 C69 120.0(9) . . ?
C71 C70 C69 120.3(8) . . ?
F71 C71 C70 120.7(9) . . ?
F71 C71 C72 120.0(9) . . ?
C70 C71 C72 119.3(9) . . ?
F72 C72 C67 120.1(8) . . ?
F72 C72 C71 118.0(9) . . ?
C67 C72 C71 121.9(9) . . ?
C74 C73 C78 114.3(8) . . ?
C74 C73 C57 124.0(8) . . ?
C78 C73 C57 121.6(8) . . ?
F74 C74 C75 117.4(8) . . ?
F74 C74 C73 119.5(8) . . ?
C75 C74 C73 123.1(9) . . ?
F75 C75 C74 119.9(10) . . ?
F75 C75 C76 119.9(9) . . ?
C74 C75 C76 120.2(9) . . ?
F76 C76 C77 121.3(10) . . ?
F76 C76 C75 120.4(10) . . ?
C77 C76 C75 118.3(9) . . ?
C78 C77 F77 120.2(10) . . ?
C78 C77 C76 121.3(10) . . ?
F77 C77 C76 118.5(9) . . ?
F78 C78 C77 117.7(9) . . ?
F78 C78 C73 119.5(8) . . ?
C77 C78 C73 122.8(9) . . ?
C80 C79 C84 117.5(8) . . ?
C80 C79 C62 120.2(8) . . ?
C84 C79 C62 122.3(8) . . ?
F80 C80 C79 120.9(8) . . ?
F80 C80 C81 117.7(9) . . ?
C79 C80 C81 121.4(9) . . ?
C82 C81 F81 121.0(9) . . ?
C82 C81 C80 119.4(10) . . ?
F81 C81 C80 119.6(10) . . ?
C81 C82 F82 119.8(11) . . ?
C81 C82 C83 121.1(9) . . ?
F82 C82 C83 119.0(10) . . ?
F83 C83 C82 121.1(9) . . ?
F83 C83 C84 120.0(10) . . ?
C82 C83 C84 118.9(9) . . ?
F84 C84 C83 118.8(8) . . ?
F84 C84 C79 119.5(8) . . ?
C83 C84 C79 121.6(9) . . ?
N11 C85 C86 122.2(9) . . ?
N11 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C85 C86 C03P 119.3(10) . . ?
C85 C86 H86 120.4 . . ?
C03P C86 H86 120.4 . . ?
C03P C87 C88 119.1(9) . . ?
C03P C87 H87 120.5 . . ?
C88 C87 H87 120.5 . . ?
N11 C88 C87 122.6(9) . . ?
N11 C88 H88 118.7 . . ?
C87 C88 H88 118.7 . . ?
N12 C89 C90 123.6(9) . . ?
N12 C89 H89 118.2 . . ?
C90 C89 H89 118.2 . . ?
C89 C90 C91 119.0(9) . . ?
C89 C90 H90 120.5 . . ?
C91 C90 H90 120.5 . . ?
C92 C91 C90 118.5(9) . . ?
C92 C91 H91 120.7 . . ?
C90 C91 H91 120.7 . . ?
C91 C92 C93 119.0(10) . . ?
C91 C92 H92 120.5 . . ?
C93 C92 H92 120.5 . . ?
N12 C93 C92 123.8(10) . . ?
N12 C93 H93 118.1 . . ?
C92 C93 H93 118.1 . . ?
C94 N13 C98 115.8(13) . . ?
N13 C94 C95 122.4(17) . . ?
N13 C94 H94 118.8 . . ?
C95 C94 H94 118.8 . . ?
C94 C95 C96 118.9(18) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
C97 C96 C95 118.7(15) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C98 C97 C96 116.5(16) . . ?
C98 C97 H97 121.8 . . ?
C96 C97 H97 121.8 . . ?
N13 C98 C97 127.2(16) . . ?
N13 C98 H98 116.4 . . ?
C97 C98 H98 116.4 . . ?
C99 C14 N103 120(2) . . ?
C99 C14 H14 119.8 . . ?
N103 C14 H14 119.8 . . ?
C14 C99 C100 120(2) . . ?
C14 C99 H99 120.1 . . ?
C100 C99 H99 120.1 . . ?
C99 C100 C101 122(2) . . ?
C99 C100 H100 118.9 . . ?
C101 C100 H100 118.9 . . ?
C102 C101 C100 116(2) . . ?
C102 C101 H101 122.1 . . ?
C100 C101 H101 122.1 . . ?
C101 C102 N103 125(2) . . ?
C101 C102 H102 117.3 . . ?
N103 C102 H102 117.3 . . ?
C14 N103 C102 116(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Al1 N2 C9 -2.6(7) . . . . ?
N1 Al1 N2 C9 176.4(7) . . . . ?
N6 Al1 N2 C9 88.4(7) . . . . ?
N5 Al1 N2 C9 -95.7(7) . . . . ?
N3 Al1 N2 C6 -174.5(7) . . . . ?
N1 Al1 N2 C6 4.4(7) . . . . ?
N6 Al1 N2 C6 -83.5(7) . . . . ?
N5 Al1 N2 C6 92.4(7) . . . . ?
N4 Al1 N3 C11 -178.8(7) . . . . ?
N2 Al1 N3 C11 0.4(7) . . . . ?
N6 Al1 N3 C11 -90.8(7) . . . . ?
N5 Al1 N3 C11 93.1(7) . . . . ?
N4 Al1 N3 C0AA -0.6(7) . . . . ?
N2 Al1 N3 C0AA 178.6(7) . . . . ?
N6 Al1 N3 C0AA 87.4(7) . . . . ?
N5 Al1 N3 C0AA -88.7(7) . . . . ?
N3 Al1 N4 C16 2.2(8) . . . . ?
N1 Al1 N4 C16 -176.9(8) . . . . ?
N6 Al1 N4 C16 -88.7(8) . . . . ?
N5 Al1 N4 C16 94.9(8) . . . . ?
N3 Al1 N4 C19 178.8(6) . . . . ?
N1 Al1 N4 C19 -0.3(6) . . . . ?
N6 Al1 N4 C19 87.9(6) . . . . ?
N5 Al1 N4 C19 -88.4(6) . . . . ?
C4 N1 C1 C2 0.4(9) . . . . ?
Al1 N1 C1 C2 175.2(5) . . . . ?
C4 N1 C1 C19 -176.0(7) . . . . ?
Al1 N1 C1 C19 -1.2(9) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
C19 C1 C2 C3 173.8(10) . . . . ?
N1 C1 C2 I2 172.4(6) . . . . ?
C19 C1 C2 I2 -12.6(15) . . . . ?
C1 C2 C3 C4 1.6(9) . . . . ?
I2 C2 C3 C4 -171.3(6) . . . . ?
C1 C2 C3 I3 -174.7(6) . . . . ?
I2 C2 C3 I3 12.4(11) . . . . ?
C1 N1 C4 C5 178.4(7) . . . . ?
Al1 N1 C4 C5 4.8(12) . . . . ?
C1 N1 C4 C3 0.5(9) . . . . ?
Al1 N1 C4 C3 -173.0(6) . . . . ?
C2 C3 C4 N1 -1.3(9) . . . . ?
I3 C3 C4 N1 174.7(6) . . . . ?
C2 C3 C4 C5 -178.6(9) . . . . ?
I3 C3 C4 C5 -2.6(14) . . . . ?
N1 C4 C5 C6 -2.4(12) . . . . ?
C3 C4 C5 C6 174.7(9) . . . . ?
N1 C4 C5 C20 -178.8(7) . . . . ?
C3 C4 C5 C20 -1.7(14) . . . . ?
C4 C5 C6 N2 2.4(13) . . . . ?
C20 C5 C6 N2 178.9(7) . . . . ?
C4 C5 C6 C7 -174.9(8) . . . . ?
C20 C5 C6 C7 1.5(12) . . . . ?
C9 N2 C6 C5 -177.4(8) . . . . ?
Al1 N2 C6 C5 -4.2(12) . . . . ?
C9 N2 C6 C7 0.3(9) . . . . ?
Al1 N2 C6 C7 173.5(6) . . . . ?
C5 C6 C7 C8 176.7(8) . . . . ?
N2 C6 C7 C8 -1.0(9) . . . . ?
C6 C7 C8 C9 1.2(10) . . . . ?
C6 N2 C9 C10 178.2(8) . . . . ?
Al1 N2 C9 C10 5.1(12) . . . . ?
C6 N2 C9 C8 0.4(9) . . . . ?
Al1 N2 C9 C8 -172.8(6) . . . . ?
C7 C8 C9 N2 -1.0(10) . . . . ?
C7 C8 C9 C10 -178.7(8) . . . . ?
N2 C9 C10 C11 -5.0(13) . . . . ?
C8 C9 C10 C11 172.4(8) . . . . ?
N2 C9 C10 C26 173.8(8) . . . . ?
C8 C9 C10 C26 -8.8(13) . . . . ?
C0AA N3 C11 C10 -179.0(8) . . . . ?
Al1 N3 C11 C10 -0.5(12) . . . . ?
C0AA N3 C11 C12 1.7(9) . . . . ?
Al1 N3 C11 C12 -179.8(6) . . . . ?
C9 C10 C11 N3 2.6(13) . . . . ?
C26 C10 C11 N3 -176.2(8) . . . . ?
C9 C10 C11 C12 -178.2(8) . . . . ?
C26 C10 C11 C12 3.0(13) . . . . ?
N3 C11 C12 C13 -1.2(10) . . . . ?
C10 C11 C12 C13 179.5(8) . . . . ?
C11 C12 C13 C0AA 0.3(10) . . . . ?
C11 N3 C0AA C15 178.2(8) . . . . ?
Al1 N3 C0AA C15 -0.3(12) . . . . ?
C11 N3 C0AA C13 -1.5(9) . . . . ?
Al1 N3 C0AA C13 -180.0(6) . . . . ?
C12 C13 C0AA N3 0.7(10) . . . . ?
C12 C13 C0AA C15 -179.0(8) . . . . ?
N3 C0AA C15 C16 0.3(14) . . . . ?
C13 C0AA C15 C16 179.9(8) . . . . ?
N3 C0AA C15 C32 -177.4(7) . . . . ?
C13 C0AA C15 C32 2.2(13) . . . . ?
C19 N4 C16 C17 0.9(9) . . . . ?
Al1 N4 C16 C17 177.7(6) . . . . ?
C19 N4 C16 C15 -179.3(7) . . . . ?
Al1 N4 C16 C15 -2.6(12) . . . . ?
C0AA C15 C16 N4 1.0(13) . . . . ?
C32 C15 C16 N4 178.7(7) . . . . ?
C0AA C15 C16 C17 -179.3(9) . . . . ?
C32 C15 C16 C17 -1.7(15) . . . . ?
N4 C16 C17 C18 -1.2(10) . . . . ?
C15 C16 C17 C18 179.2(9) . . . . ?
N4 C16 C17 I17 -177.0(6) . . . . ?
C15 C16 C17 I17 3.3(15) . . . . ?
C16 C17 C18 C19 1.0(10) . . . . ?
I17 C17 C18 C19 177.1(6) . . . . ?
C16 C17 C18 I18 171.5(6) . . . . ?
I17 C17 C18 I18 -12.3(12) . . . . ?
C16 N4 C19 C18 -0.3(9) . . . . ?
Al1 N4 C19 C18 -177.8(6) . . . . ?
C16 N4 C19 C1 177.1(7) . . . . ?
Al1 N4 C19 C1 -0.3(9) . . . . ?
C17 C18 C19 N4 -0.4(10) . . . . ?
I18 C18 C19 N4 -171.9(6) . . . . ?
C17 C18 C19 C1 -176.9(10) . . . . ?
I18 C18 C19 C1 11.6(15) . . . . ?
N1 C1 C19 N4 1.0(10) . . . . ?
C2 C1 C19 N4 -173.9(10) . . . . ?
N1 C1 C19 C18 177.4(10) . . . . ?
C2 C1 C19 C18 2.5(19) . . . . ?
C6 C5 C20 C25 -86.2(11) . . . . ?
C4 C5 C20 C25 90.4(11) . . . . ?
C6 C5 C20 C21 93.3(10) . . . . ?
C4 C5 C20 C21 -90.1(10) . . . . ?
C25 C20 C21 F21 -179.6(8) . . . . ?
C5 C20 C21 F21 0.8(13) . . . . ?
C25 C20 C21 C22 -3.0(14) . . . . ?
C5 C20 C21 C22 177.4(9) . . . . ?
F21 C21 C22 F22 -3.1(14) . . . . ?
C20 C21 C22 F22 -179.7(9) . . . . ?
F21 C21 C22 C23 178.2(9) . . . . ?
C20 C21 C22 C23 1.6(15) . . . . ?
F22 C22 C23 F23 1.7(17) . . . . ?
C21 C22 C23 F23 -179.7(9) . . . . ?
F22 C22 C23 C24 -178.7(10) . . . . ?
C21 C22 C23 C24 -0.1(16) . . . . ?
F23 C23 C24 F24 0.1(16) . . . . ?
C22 C23 C24 F24 -179.4(10) . . . . ?
F23 C23 C24 C25 179.7(10) . . . . ?
C22 C23 C24 C25 0.1(17) . . . . ?
F24 C24 C25 F25 1.3(16) . . . . ?
C23 C24 C25 F25 -178.3(10) . . . . ?
F24 C24 C25 C20 177.8(10) . . . . ?
C23 C24 C25 C20 -1.7(17) . . . . ?
C21 C20 C25 F25 179.6(8) . . . . ?
C5 C20 C25 F25 -0.8(15) . . . . ?
C21 C20 C25 C24 3.1(15) . . . . ?
C5 C20 C25 C24 -177.4(9) . . . . ?
C9 C10 C26 C27 -60.3(11) . . . . ?
C11 C10 C26 C27 118.7(9) . . . . ?
C9 C10 C26 C31 119.9(9) . . . . ?
C11 C10 C26 C31 -61.1(11) . . . . ?
C31 C26 C27 F27 179.2(7) . . . . ?
C10 C26 C27 F27 -0.7(12) . . . . ?
C31 C26 C27 C28 1.4(12) . . . . ?
C10 C26 C27 C28 -178.4(8) . . . . ?
F27 C27 C28 F28 0.4(12) . . . . ?
C26 C27 C28 F28 178.2(8) . . . . ?
F27 C27 C28 C29 -178.1(8) . . . . ?
C26 C27 C28 C29 -0.3(13) . . . . ?
F28 C28 C29 F29 0.4(14) . . . . ?
C27 C28 C29 F29 178.9(8) . . . . ?
F28 C28 C29 C30 -178.5(8) . . . . ?
C27 C28 C29 C30 0.0(14) . . . . ?
F29 C29 C30 F30 1.7(14) . . . . ?
C28 C29 C30 F30 -179.4(9) . . . . ?
F29 C29 C30 C31 -179.9(8) . . . . ?
C28 C29 C30 C31 -1.0(14) . . . . ?
F30 C30 C31 F31 0.3(13) . . . . ?
C29 C30 C31 F31 -178.1(8) . . . . ?
F30 C30 C31 C26 -179.3(8) . . . . ?
C29 C30 C31 C26 2.3(14) . . . . ?
C27 C26 C31 F31 178.0(7) . . . . ?
C10 C26 C31 F31 -2.2(12) . . . . ?
C27 C26 C31 C30 -2.4(13) . . . . ?
C10 C26 C31 C30 177.4(8) . . . . ?
C0AA C15 C32 C37 89.9(11) . . . . ?
C16 C15 C32 C37 -88.0(12) . . . . ?
C0AA C15 C32 C33 -91.1(11) . . . . ?
C16 C15 C32 C33 91.0(11) . . . . ?
C37 C32 C33 F33 178.4(9) . . . . ?
C15 C32 C33 F33 -0.7(14) . . . . ?
C37 C32 C33 C34 0.0(15) . . . . ?
C15 C32 C33 C34 -179.1(10) . . . . ?
F33 C33 C34 F34 2.8(15) . . . . ?
C32 C33 C34 F34 -178.8(9) . . . . ?
F33 C33 C34 C35 -178.6(9) . . . . ?
C32 C33 C34 C35 -0.2(16) . . . . ?
F34 C34 C35 F35 -0.1(16) . . . . ?
C33 C34 C35 F35 -178.8(10) . . . . ?
F34 C34 C35 C36 178.8(10) . . . . ?
C33 C34 C35 C36 0.2(17) . . . . ?
F35 C35 C36 F36 -2.5(18) . . . . ?
C34 C35 C36 F36 178.6(11) . . . . ?
F35 C35 C36 C37 179.0(11) . . . . ?
C34 C35 C36 C37 0.0(18) . . . . ?
C33 C32 C37 F37 178.8(10) . . . . ?
C15 C32 C37 F37 -2.2(16) . . . . ?
C33 C32 C37 C36 0.2(16) . . . . ?
C15 C32 C37 C36 179.3(10) . . . . ?
F36 C36 C37 F37 2.7(18) . . . . ?
C35 C36 C37 F37 -178.8(11) . . . . ?
F36 C36 C37 C32 -178.8(11) . . . . ?
C35 C36 C37 C32 -0.3(19) . . . . ?
C42 N5 C38 C39 1.1(14) . . . . ?
Al1 N5 C38 C39 174.8(7) . . . . ?
N5 C38 C39 C40 -1.0(15) . . . . ?
C38 C39 C40 C41 0.6(15) . . . . ?
C39 C40 C41 C42 -0.5(15) . . . . ?
C38 N5 C42 C41 -1.0(13) . . . . ?
Al1 N5 C42 C41 -174.7(7) . . . . ?
C40 C41 C42 N5 0.8(15) . . . . ?
C47 N6 C43 C44 -0.3(14) . . . . ?
Al1 N6 C43 C44 -176.1(7) . . . . ?
N6 C43 C44 C45 -0.7(15) . . . . ?
C43 C44 C45 C46 1.2(14) . . . . ?
C44 C45 C46 C47 -0.8(14) . . . . ?
C43 N6 C47 C46 0.7(14) . . . . ?
Al1 N6 C47 C46 176.5(8) . . . . ?
C45 C46 C47 N6 -0.1(15) . . . . ?
N9 Al2 N8 C56 -1.2(7) . . . . ?
N7 Al2 N8 C56 177.7(7) . . . . ?
N12 Al2 N8 C56 89.4(7) . . . . ?
N11 Al2 N8 C56 -93.6(7) . . . . ?
N9 Al2 N8 C53 -179.1(7) . . . . ?
N7 Al2 N8 C53 -0.2(7) . . . . ?
N12 Al2 N8 C53 -88.5(7) . . . . ?
N11 Al2 N8 C53 88.5(7) . . . . ?
N8 Al2 N9 C58 3.4(7) . . . . ?
N10 Al2 N9 C58 -175.5(7) . . . . ?
N12 Al2 N9 C58 -87.0(7) . . . . ?
N11 Al2 N9 C58 95.9(7) . . . . ?
N8 Al2 N9 C61 175.9(6) . . . . ?
N10 Al2 N9 C61 -3.0(7) . . . . ?
N12 Al2 N9 C61 85.5(7) . . . . ?
N11 Al2 N9 C61 -91.5(6) . . . . ?
C51 N7 C48 C49 0.6(10) . . . . ?
Al2 N7 C48 C49 180.0(6) . . . . ?
C51 N7 C48 C66 -179.0(7) . . . . ?
Al2 N7 C48 C66 0.3(9) . . . . ?
N7 C48 C49 C50 0.9(10) . . . . ?
C66 C48 C49 C50 -179.6(11) . . . . ?
N7 C48 C49 I49 179.7(6) . . . . ?
C66 C48 C49 I49 -0.8(16) . . . . ?
C48 C49 C50 C51 -2.1(11) . . . . ?
I49 C49 C50 C51 179.2(7) . . . . ?
C48 C49 C50 I50 177.7(6) . . . . ?
I49 C49 C50 I50 -1.0(12) . . . . ?
C48 N7 C51 C50 -1.9(10) . . . . ?
Al2 N7 C51 C50 178.9(7) . . . . ?
C48 N7 C51 C52 178.2(7) . . . . ?
Al2 N7 C51 C52 -1.0(12) . . . . ?
C49 C50 C51 N7 2.5(10) . . . . ?
I50 C50 C51 N7 -177.3(6) . . . . ?
C49 C50 C51 C52 -177.7(10) . . . . ?
I50 C50 C51 C52 2.5(16) . . . . ?
N7 C51 C52 C53 1.3(13) . . . . ?
C50 C51 C52 C53 -178.5(10) . . . . ?
N7 C51 C52 C67 -175.2(7) . . . . ?
C50 C51 C52 C67 5.0(15) . . . . ?
C56 N8 C53 C52 -177.6(8) . . . . ?
Al2 N8 C53 C52 0.6(12) . . . . ?
C56 N8 C53 C54 0.6(9) . . . . ?
Al2 N8 C53 C54 178.8(6) . . . . ?
C51 C52 C53 N8 -1.2(14) . . . . ?
C67 C52 C53 N8 175.4(7) . . . . ?
C51 C52 C53 C54 -179.0(8) . . . . ?
C67 C52 C53 C54 -2.5(12) . . . . ?
N8 C53 C54 C55 0.3(10) . . . . ?
C52 C53 C54 C55 178.4(8) . . . . ?
C53 C54 C55 C56 -1.0(9) . . . . ?
C53 N8 C56 C57 178.8(7) . . . . ?
Al2 N8 C56 C57 0.6(11) . . . . ?
C53 N8 C56 C55 -1.2(9) . . . . ?
Al2 N8 C56 C55 -179.4(5) . . . . ?
C54 C55 C56 N8 1.4(9) . . . . ?
C54 C55 C56 C57 -178.6(8) . . . . ?
N8 C56 C57 C58 -1.6(13) . . . . ?
C55 C56 C57 C58 178.4(8) . . . . ?
N8 C56 C57 C73 175.9(7) . . . . ?
C55 C56 C57 C73 -4.1(12) . . . . ?
C61 N9 C58 C57 -178.9(7) . . . . ?
Al2 N9 C58 C57 -5.3(11) . . . . ?
C61 N9 C58 C59 -1.0(9) . . . . ?
Al2 N9 C58 C59 172.6(5) . . . . ?
C56 C57 C58 N9 4.1(13) . . . . ?
C73 C57 C58 N9 -173.4(7) . . . . ?
C56 C57 C58 C59 -173.4(8) . . . . ?
C73 C57 C58 C59 9.1(12) . . . . ?
N9 C58 C59 C60 1.7(9) . . . . ?
C57 C58 C59 C60 179.6(8) . . . . ?
C58 C59 C60 C61 -1.7(9) . . . . ?
C58 N9 C61 C62 177.1(8) . . . . ?
Al2 N9 C61 C62 3.5(11) . . . . ?
C58 N9 C61 C60 -0.1(9) . . . . ?
Al2 N9 C61 C60 -173.7(5) . . . . ?
C59 C60 C61 N9 1.2(9) . . . . ?
C59 C60 C61 C62 -175.9(8) . . . . ?
N9 C61 C62 C63 -2.2(13) . . . . ?
C60 C61 C62 C63 174.4(8) . . . . ?
N9 C61 C62 C79 -177.3(7) . . . . ?
C60 C61 C62 C79 -0.7(12) . . . . ?
C66 N10 C63 C62 -177.7(7) . . . . ?
Al2 N10 C63 C62 -2.1(12) . . . . ?
C66 N10 C63 C64 1.5(9) . . . . ?
Al2 N10 C63 C64 177.0(6) . . . . ?
C61 C62 C63 N10 1.3(13) . . . . ?
C79 C62 C63 N10 176.3(7) . . . . ?
C61 C62 C63 C64 -177.5(9) . . . . ?
C79 C62 C63 C64 -2.6(14) . . . . ?
N10 C63 C64 C65 -1.0(9) . . . . ?
C62 C63 C64 C65 177.9(9) . . . . ?
N10 C63 C64 I64 -179.7(6) . . . . ?
C62 C63 C64 I64 -0.7(14) . . . . ?
C63 C64 C65 C66 0.2(9) . . . . ?
I64 C64 C65 C66 178.9(6) . . . . ?
C63 C64 C65 I65 -175.6(12) . . . . ?
I64 C64 C65 I65 3.2(17) . . . . ?
C63 N10 C66 C65 -1.4(10) . . . . ?
Al2 N10 C66 C65 -177.8(6) . . . . ?
C63 N10 C66 C48 177.9(7) . . . . ?
Al2 N10 C66 C48 1.5(9) . . . . ?
C64 C65 C66 N10 0.7(10) . . . . ?
I65 C65 C66 N10 177.9(8) . . . . ?
C64 C65 C66 C48 -178.3(10) . . . . ?
I65 C65 C66 C48 -1.1(15) . . . . ?
N7 C48 C66 N10 -1.2(10) . . . . ?
C49 C48 C66 N10 179.3(11) . . . . ?
N7 C48 C66 C65 177.8(10) . . . . ?
C49 C48 C66 C65 -2(2) . . . . ?
C53 C52 C67 C72 -88.1(11) . . . . ?
C51 C52 C67 C72 88.7(12) . . . . ?
C53 C52 C67 C68 89.1(11) . . . . ?
C51 C52 C67 C68 -94.1(11) . . . . ?
C72 C67 C68 F68 179.3(9) . . . . ?
C52 C67 C68 F68 2.0(14) . . . . ?
C72 C67 C68 C69 0.4(15) . . . . ?
C52 C67 C68 C69 -176.9(9) . . . . ?
F68 C68 C69 F69 0.0(14) . . . . ?
C67 C68 C69 F69 178.9(9) . . . . ?
F68 C68 C69 C70 179.8(9) . . . . ?
C67 C68 C69 C70 -1.3(15) . . . . ?
F69 C69 C70 F70 0.2(15) . . . . ?
C68 C69 C70 F70 -179.6(9) . . . . ?
F69 C69 C70 C71 -179.1(10) . . . . ?
C68 C69 C70 C71 1.1(16) . . . . ?
F70 C70 C71 F71 0.9(17) . . . . ?
C69 C70 C71 F71 -179.8(10) . . . . ?
F70 C70 C71 C72 -179.4(10) . . . . ?
C69 C70 C71 C72 -0.1(17) . . . . ?
C68 C67 C72 F72 -179.1(10) . . . . ?
C52 C67 C72 F72 -1.8(15) . . . . ?
C68 C67 C72 C71 0.7(16) . . . . ?
C52 C67 C72 C71 178.0(10) . . . . ?
F71 C71 C72 F72 -1.3(17) . . . . ?
C70 C71 C72 F72 179.0(11) . . . . ?
F71 C71 C72 C67 178.9(10) . . . . ?
C70 C71 C72 C67 -0.8(17) . . . . ?
C56 C57 C73 C74 57.8(11) . . . . ?
C58 C57 C73 C74 -124.5(9) . . . . ?
C56 C57 C73 C78 -120.1(8) . . . . ?
C58 C57 C73 C78 57.6(10) . . . . ?
C78 C73 C74 F74 -177.0(7) . . . . ?
C57 C73 C74 F74 5.0(12) . . . . ?
C78 C73 C74 C75 3.2(12) . . . . ?
C57 C73 C74 C75 -174.8(8) . . . . ?
F74 C74 C75 F75 0.5(13) . . . . ?
C73 C74 C75 F75 -179.7(8) . . . . ?
F74 C74 C75 C76 177.5(8) . . . . ?
C73 C74 C75 C76 -2.6(14) . . . . ?
F75 C75 C76 F76 -2.4(15) . . . . ?
C74 C75 C76 F76 -179.5(9) . . . . ?
F75 C75 C76 C77 177.8(9) . . . . ?
C74 C75 C76 C77 0.7(15) . . . . ?
F76 C76 C77 C78 -179.5(9) . . . . ?
C75 C76 C77 C78 0.3(15) . . . . ?
F76 C76 C77 F77 0.5(15) . . . . ?
C75 C76 C77 F77 -179.7(9) . . . . ?
F77 C77 C78 F78 -1.6(13) . . . . ?
C76 C77 C78 F78 178.5(8) . . . . ?
F77 C77 C78 C73 -179.6(8) . . . . ?
C76 C77 C78 C73 0.5(14) . . . . ?
C74 C73 C78 F78 179.9(7) . . . . ?
C57 C73 C78 F78 -2.1(12) . . . . ?
C74 C73 C78 C77 -2.2(12) . . . . ?
C57 C73 C78 C77 175.9(8) . . . . ?
C61 C62 C79 C80 85.4(11) . . . . ?
C63 C62 C79 C80 -90.0(10) . . . . ?
C61 C62 C79 C84 -94.9(10) . . . . ?
C63 C62 C79 C84 89.7(11) . . . . ?
C84 C79 C80 F80 178.5(8) . . . . ?
C62 C79 C80 F80 -1.8(14) . . . . ?
C84 C79 C80 C81 -2.0(14) . . . . ?
C62 C79 C80 C81 177.6(9) . . . . ?
F80 C80 C81 C82 179.2(9) . . . . ?
C79 C80 C81 C82 -0.3(15) . . . . ?
F80 C80 C81 F81 -1.3(14) . . . . ?
C79 C80 C81 F81 179.3(9) . . . . ?
F81 C81 C82 F82 2.2(16) . . . . ?
C80 C81 C82 F82 -178.2(9) . . . . ?
F81 C81 C82 C83 -177.5(10) . . . . ?
C80 C81 C82 C83 2.0(16) . . . . ?
C81 C82 C83 F83 175.9(10) . . . . ?
F82 C82 C83 F83 -3.9(16) . . . . ?
C81 C82 C83 C84 -1.3(16) . . . . ?
F82 C82 C83 C84 178.9(9) . . . . ?
F83 C83 C84 F84 3.6(14) . . . . ?
C82 C83 C84 F84 -179.1(9) . . . . ?
F83 C83 C84 C79 -178.4(9) . . . . ?
C82 C83 C84 C79 -1.1(15) . . . . ?
C80 C79 C84 F84 -179.3(8) . . . . ?
C62 C79 C84 F84 1.0(14) . . . . ?
C80 C79 C84 C83 2.7(14) . . . . ?
C62 C79 C84 C83 -176.9(9) . . . . ?
C88 N11 C85 C86 0.9(14) . . . . ?
Al2 N11 C85 C86 178.1(8) . . . . ?
N11 C85 C86 C03P -0.5(16) . . . . ?
C87 C03P C86 C85 -0.5(17) . . . . ?
C86 C03P C87 C88 1.1(16) . . . . ?
C85 N11 C88 C87 -0.2(14) . . . . ?
Al2 N11 C88 C87 -177.4(8) . . . . ?
C03P C87 C88 N11 -0.8(16) . . . . ?
C93 N12 C89 C90 1.1(15) . . . . ?
Al2 N12 C89 C90 178.0(8) . . . . ?
N12 C89 C90 C91 -2.1(16) . . . . ?
C89 C90 C91 C92 2.1(16) . . . . ?
C90 C91 C92 C93 -1.2(19) . . . . ?
C89 N12 C93 C92 -0.2(17) . . . . ?
Al2 N12 C93 C92 -177.1(10) . . . . ?
C91 C92 C93 N12 0(2) . . . . ?
C98 N13 C94 C95 -4(3) . . . . ?
N13 C94 C95 C96 4(3) . . . . ?
C94 C95 C96 C97 3(4) . . . . ?
C95 C96 C97 C98 -8(3) . . . . ?
C94 N13 C98 C97 -2(3) . . . . ?
C96 C97 C98 N13 8(3) . . . . ?
N103 C14 C99 C100 5(4) . . . . ?
C14 C99 C100 C101 -3(4) . . . . ?
C99 C100 C101 C102 -1(4) . . . . ?
C100 C101 C102 N103 3(5) . . . . ?
C99 C14 N103 C102 -2(4) . . . . ?
C101 C102 N103 C14 -2(5) . . . . ?

_refine_diff_density_max         1.578
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_Gross177b
_database_code_depnum_ccdc_archive 'CCDC 1915746'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;technion
Israel
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Gross177b (Chosen)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H7 F24 Ga N4 O, 2(C5 H5 N)'
_chemical_formula_sum            'C50 H17 F24 Ga N6 O'
_chemical_formula_weight         1243.42

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   24.567(7)
_cell_length_b                   7.523(2)
_cell_length_c                   25.895(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.163(7)
_cell_angle_gamma                90
_cell_volume                     4695(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7951
_cell_measurement_theta_min      1.603
_cell_measurement_theta_max      25.053

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            16724
_diffrn_reflns_av_unetI/netI     0.2247
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_full        25.053
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7951
_reflns_number_gt                5775
_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 Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7951
_refine_ls_number_parameters     728
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.894
_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
C1 C 0.8355(3) 0.8007(9) 0.4958(3) 0.0341(17) Uani 1 1 d . . . . .
C2 C 0.8511(3) 0.7066(10) 0.5430(3) 0.0371(18) Uani 1 1 d . . . . .
C3 C 0.9049(3) 0.6379(11) 0.5638(3) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.936968 0.652980 0.548736 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9028(3) 0.5487(11) 0.6080(3) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.932857 0.489962 0.630080 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8465(3) 0.5585(10) 0.6158(3) 0.0389(18) Uani 1 1 d . . . . .
C6 C 0.8255(3) 0.4822(10) 0.6583(3) 0.0361(18) Uani 1 1 d . . . . .
C7 C 0.7695(3) 0.4989(10) 0.6651(3) 0.0348(17) Uani 1 1 d . . . . .
C8 C 0.7447(3) 0.4274(10) 0.7058(2) 0.0359(17) Uani 1 1 d . . . . .
H8 H 0.763297 0.359261 0.734795 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6912(3) 0.4717(10) 0.6966(3) 0.0373(18) Uani 1 1 d . . . . .
H9 H 0.665303 0.442909 0.718273 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6794(3) 0.5708(9) 0.6483(3) 0.0354(17) Uani 1 1 d . . . . .
C11 C 0.6283(3) 0.6275(9) 0.6220(3) 0.0314(16) Uani 1 1 d . . . . .
C12 C 0.6181(2) 0.7109(9) 0.5712(3) 0.0332(17) Uani 1 1 d . . . . .
C13 C 0.5696(3) 0.7558(10) 0.5326(3) 0.0410(18) Uani 1 1 d . . . . .
C14 C 0.5861(3) 0.8244(9) 0.4890(3) 0.0345(17) Uani 1 1 d . . . . .
H14 H 0.562783 0.864717 0.457577 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6444(3) 0.8229(9) 0.5002(3) 0.0297(16) Uani 1 1 d . . . . .
C16 C 0.6890(3) 0.8641(9) 0.4734(3) 0.0306(16) Uani 1 1 d . . . . .
C17 C 0.6969(3) 0.9257(9) 0.4233(3) 0.0340(17) Uani 1 1 d . . . . .
C18 C 0.7533(3) 0.9188(9) 0.4240(3) 0.0350(17) Uani 1 1 d . . . . .
C19 C 0.7802(3) 0.8532(9) 0.4741(3) 0.0323(16) Uani 1 1 d . . . . .
C20 C 0.8827(3) 0.8397(11) 0.4683(3) 0.0424(19) Uani 1 1 d . . . . .
C21 C 0.9071(3) 1.0095(13) 0.4713(4) 0.055(2) Uani 1 1 d . . . . .
C22 C 0.9505(4) 1.0514(17) 0.4498(4) 0.075(3) Uani 1 1 d . . . . .
C23 C 0.9735(4) 0.917(2) 0.4232(4) 0.087(4) Uani 1 1 d . . . . .
C24 C 0.9515(4) 0.748(2) 0.4193(4) 0.089(4) Uani 1 1 d . . . . .
C25 C 0.9053(4) 0.7120(14) 0.4419(4) 0.064(3) Uani 1 1 d . . . . .
C26 C 0.86495(18) 0.3647(7) 0.69542(18) 0.045(2) Uani 1 1 d G . . . .
C31 C 0.8833(2) 0.4171(7) 0.7474(2) 0.067(3) Uani 1 1 d G . . . .
C30 C 0.9209(3) 0.3121(10) 0.78117(16) 0.081(4) Uani 1 1 d G . . . .
C29 C 0.9402(2) 0.1548(10) 0.7631(2) 0.085(4) Uani 1 1 d G . . . .
C28 C 0.9219(2) 0.1024(7) 0.7111(3) 0.072(3) Uani 1 1 d G . . . .
C27 C 0.8843(2) 0.2073(7) 0.67731(17) 0.048(2) Uani 1 1 d G . . . .
C32 C 0.5800(3) 0.5838(10) 0.6460(3) 0.0388(18) Uani 1 1 d . . . . .
C33 C 0.5589(3) 0.4114(10) 0.6464(3) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.5130(3) 0.3715(12) 0.6665(4) 0.064(3) Uani 1 1 d . . . . .
C35 C 0.4849(3) 0.5081(13) 0.6867(4) 0.062(3) Uani 1 1 d . . . . .
C36 C 0.5052(3) 0.6763(12) 0.6887(3) 0.052(2) Uani 1 1 d . . . . .
C37 C 0.5515(3) 0.7161(10) 0.6690(3) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.5097(3) 0.7436(12) 0.5368(3) 0.052(2) Uani 1 1 d . . . . .
C39 C 0.6510(3) 0.9870(12) 0.3803(3) 0.055(2) Uani 1 1 d . . . . .
C40 C 0.7795(3) 0.9703(12) 0.3785(3) 0.047(2) Uani 1 1 d . . . . .
F1 F 0.88606(19) 1.1394(7) 0.4968(2) 0.0682(14) Uani 1 1 d . . . . .
F2 F 0.9731(2) 1.2134(9) 0.4529(3) 0.108(2) Uani 1 1 d . . . . .
F3 F 1.0189(2) 0.9502(12) 0.4027(3) 0.144(3) Uani 1 1 d . . . . .
F4 F 0.9728(3) 0.6171(12) 0.3940(3) 0.136(3) Uani 1 1 d . . . . .
F5 F 0.8840(2) 0.5465(8) 0.4367(2) 0.0848(17) Uani 1 1 d . . . . .
F6 F 0.86890(17) 0.1548(6) 0.62871(18) 0.0579(12) Uani 1 1 d . . . . .
F7 F 0.9409(2) -0.0503(9) 0.6941(2) 0.102(2) Uani 1 1 d . . . . .
F8 F 0.9762(3) 0.0534(12) 0.7948(3) 0.144(3) Uani 1 1 d . . . . .
F9 F 0.9369(3) 0.3522(13) 0.83068(19) 0.137(3) Uani 1 1 d . . . . .
F10 F 0.8663(2) 0.5650(9) 0.76518(19) 0.0890(18) Uani 1 1 d . . . . .
F11 F 0.58424(17) 0.2783(5) 0.62590(19) 0.0570(12) Uani 1 1 d . . . . .
F12 F 0.4935(2) 0.2035(7) 0.6653(3) 0.0906(19) Uani 1 1 d . . . . .
F13 F 0.43891(18) 0.4737(8) 0.7051(2) 0.094(2) Uani 1 1 d . . . . .
F14 F 0.47722(18) 0.8097(7) 0.7077(2) 0.0764(16) Uani 1 1 d . . . . .
F15 F 0.56975(17) 0.8844(6) 0.6695(2) 0.0617(13) Uani 1 1 d . . . . .
F16 F 0.49523(17) 0.8551(7) 0.57185(19) 0.0682(15) Uani 1 1 d . . . . .
F17 F 0.49482(16) 0.5780(7) 0.5499(2) 0.0676(14) Uani 1 1 d . . . . .
F18 F 0.47667(16) 0.7792(7) 0.49093(19) 0.0716(16) Uani 1 1 d . . . . .
F19 F 0.6600(2) 1.1503(7) 0.36130(19) 0.0764(15) Uani 1 1 d . . . . .
F20 F 0.60236(18) 1.0049(9) 0.39781(19) 0.0829(18) Uani 1 1 d . . . . .
F21 F 0.6406(2) 0.8784(8) 0.33961(19) 0.0776(16) Uani 1 1 d . . . . .
F22 F 0.81058(19) 1.1196(7) 0.3885(2) 0.0719(15) Uani 1 1 d . . . . .
F23 F 0.74436(18) 0.9949(9) 0.33472(17) 0.087(2) Uani 1 1 d . . . . .
F24 F 0.81541(19) 0.8477(8) 0.36811(17) 0.0672(14) Uani 1 1 d . . . . .
O1 O 0.75724(19) 0.9619(6) 0.61220(15) 0.0452(13) Uani 1 1 d D . . . .
H1A H 0.743148 0.963514 0.642106 0.068 Uiso 1 1 d R U . . .
H1B H 0.739167 1.053964 0.593946 0.068 Uiso 1 1 d R U . . .
Ga1 Ga 0.74250(3) 0.74829(10) 0.57518(3) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.8158(2) 0.6575(8) 0.5770(2) 0.0341(14) Uani 1 1 d . . . . .
N2 N 0.7291(2) 0.5879(7) 0.6313(2) 0.0324(13) Uani 1 1 d . . . . .
N3 N 0.6635(2) 0.7569(7) 0.54944(19) 0.0280(12) Uani 1 1 d . . . . .
N4 N 0.7400(2) 0.8243(7) 0.5019(2) 0.0286(13) Uani 1 1 d . . . . .
C41 C 0.7902(4) 0.9613(13) 0.7482(4) 0.073(3) Uani 1 1 d . . . . .
H41 H 0.824034 0.934683 0.737361 0.087 Uiso 1 1 calc R U . . .
C42 C 0.7898(6) 0.9932(17) 0.8002(5) 0.110(5) Uani 1 1 d . . . . .
H42 H 0.822920 0.990910 0.826209 0.132 Uiso 1 1 calc R U . . .
C43 C 0.7405(8) 1.0276(19) 0.8125(6) 0.121(6) Uani 1 1 d . . . . .
H43 H 0.738625 1.048403 0.848270 0.145 Uiso 1 1 calc R U . . .
C44 C 0.6940(6) 1.0339(16) 0.7765(7) 0.108(5) Uani 1 1 d . . . . .
H44 H 0.659400 1.059882 0.786046 0.129 Uiso 1 1 calc R U . . .
C45 C 0.6974(4) 1.0010(13) 0.7241(5) 0.076(3) Uani 1 1 d . . . . .
H45 H 0.665300 1.003849 0.696950 0.091 Uiso 1 1 calc R U . . .
N5 N 0.7446(4) 0.9674(9) 0.71419(18) 0.0576(19) Uani 1 1 d D . . . .
C46 C 0.6707(4) 1.2753(12) 0.5308(4) 0.064(3) Uani 1 1 d . . . . .
H46 H 0.644089 1.236655 0.550557 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6542(4) 1.3758(11) 0.4847(4) 0.062(2) Uani 1 1 d . . . . .
H47 H 0.616360 1.406680 0.472589 0.075 Uiso 1 1 calc R U . . .
C48 C 0.6937(4) 1.4271(11) 0.4582(3) 0.063(3) Uani 1 1 d . . . . .
H48 H 0.683378 1.495705 0.427000 0.075 Uiso 1 1 calc R U . . .
C49 C 0.7482(4) 1.3824(11) 0.4751(3) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.775788 1.420038 0.456404 0.064 Uiso 1 1 calc R U . . .
C50 C 0.7618(3) 1.2820(10) 0.5199(4) 0.054(2) Uani 1 1 d . . . . .
H50 H 0.799087 1.245270 0.532174 0.064 Uiso 1 1 calc R U . . .
N6 N 0.7221(3) 1.2366(7) 0.5459(2) 0.0574(18) Uani 1 1 d 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
C1 C2 1.401(9) . ?
C1 C19 1.422(9) . ?
C1 C20 1.503(9) . ?
C2 N1 1.399(8) . ?
C2 C3 1.425(9) . ?
C3 C4 1.336(10) . ?
C4 C5 1.438(10) . ?
C5 N1 1.356(8) . ?
C5 C6 1.424(9) . ?
C6 C7 1.425(9) . ?
C6 C26 1.512(7) . ?
C7 N2 1.364(8) . ?
C7 C8 1.422(9) . ?
C8 C9 1.334(9) . ?
C9 C10 1.438(9) . ?
C10 C11 1.375(9) . ?
C10 N2 1.382(8) . ?
C11 C12 1.436(9) . ?
C11 C32 1.478(9) . ?
C12 N3 1.387(7) . ?
C12 C13 1.438(9) . ?
C13 C14 1.373(9) . ?
C13 C38 1.499(10) . ?
C14 C15 1.404(9) . ?
C15 N3 1.365(8) . ?
C15 C16 1.441(9) . ?
C16 N4 1.359(7) . ?
C16 C17 1.424(9) . ?
C17 C18 1.385(9) . ?
C17 C39 1.496(10) . ?
C18 C19 1.425(9) . ?
C18 C40 1.501(10) . ?
C19 N4 1.347(8) . ?
C20 C25 1.357(12) . ?
C20 C21 1.406(11) . ?
C21 C22 1.333(11) . ?
C21 F1 1.338(10) . ?
C22 F2 1.335(12) . ?
C22 C23 1.404(16) . ?
C23 F3 1.348(10) . ?
C23 C24 1.377(16) . ?
C24 F4 1.342(13) . ?
C24 C25 1.402(13) . ?
C25 F5 1.347(11) . ?
C26 C31 1.3900 . ?
C26 C27 1.3900 . ?
C31 F10 1.305(7) . ?
C31 C30 1.3900 . ?
C30 F9 1.301(6) . ?
C30 C29 1.3900 . ?
C29 F8 1.326(7) . ?
C29 C28 1.3900 . ?
C28 F7 1.345(7) . ?
C28 C27 1.3900 . ?
C27 F6 1.303(6) . ?
C32 C33 1.397(10) . ?
C32 C37 1.413(10) . ?
C33 F11 1.342(8) . ?
C33 C34 1.365(11) . ?
C34 F12 1.350(10) . ?
C34 C35 1.394(12) . ?
C35 F13 1.334(8) . ?
C35 C36 1.357(12) . ?
C36 F14 1.360(9) . ?
C36 C37 1.369(10) . ?
C37 F15 1.342(8) . ?
C38 F18 1.329(8) . ?
C38 F16 1.334(9) . ?
C38 F17 1.359(9) . ?
C39 F21 1.318(10) . ?
C39 F19 1.358(10) . ?
C39 F20 1.364(9) . ?
C40 F23 1.298(8) . ?
C40 F24 1.338(9) . ?
C40 F22 1.354(9) . ?
O1 Ga1 1.870(4) . ?
Ga1 N1 1.918(5) . ?
Ga1 N3 1.928(5) . ?
Ga1 N2 1.966(5) . ?
Ga1 N4 1.971(5) . ?
C41 N5 1.284(10) . ?
C41 C42 1.369(15) . ?
C42 C43 1.336(17) . ?
C43 C44 1.329(16) . ?
C44 C45 1.396(16) . ?
C45 N5 1.262(11) . ?
C46 N6 1.281(10) . ?
C46 C47 1.405(12) . ?
C47 C48 1.349(12) . ?
C48 C49 1.368(11) . ?
C49 C50 1.369(11) . ?
C50 N6 1.335(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C19 124.3(6) . . ?
C2 C1 C20 114.1(6) . . ?
C19 C1 C20 121.7(6) . . ?
N1 C2 C1 125.8(6) . . ?
N1 C2 C3 108.0(6) . . ?
C1 C2 C3 126.1(6) . . ?
C4 C3 C2 108.6(6) . . ?
C3 C4 C5 107.0(7) . . ?
N1 C5 C6 124.1(6) . . ?
N1 C5 C4 109.7(7) . . ?
C6 C5 C4 126.2(7) . . ?
C5 C6 C7 124.3(6) . . ?
C5 C6 C26 116.4(5) . . ?
C7 C6 C26 119.2(6) . . ?
N2 C7 C8 107.3(6) . . ?
N2 C7 C6 124.3(6) . . ?
C8 C7 C6 128.4(6) . . ?
C9 C8 C7 108.9(6) . . ?
C8 C9 C10 108.0(6) . . ?
C11 C10 N2 126.4(6) . . ?
C11 C10 C9 127.0(6) . . ?
N2 C10 C9 106.4(6) . . ?
C10 C11 C12 124.7(6) . . ?
C10 C11 C32 117.0(6) . . ?
C12 C11 C32 118.1(6) . . ?
N3 C12 C11 118.1(5) . . ?
N3 C12 C13 106.4(6) . . ?
C11 C12 C13 135.4(6) . . ?
C14 C13 C12 108.8(5) . . ?
C14 C13 C38 122.2(6) . . ?
C12 C13 C38 128.9(7) . . ?
C13 C14 C15 106.2(6) . . ?
N3 C15 C14 110.3(6) . . ?
N3 C15 C16 111.8(5) . . ?
C14 C15 C16 137.8(6) . . ?
N4 C16 C17 107.1(5) . . ?
N4 C16 C15 113.5(6) . . ?
C17 C16 C15 139.3(6) . . ?
C18 C17 C16 106.7(6) . . ?
C18 C17 C39 129.0(7) . . ?
C16 C17 C39 124.3(6) . . ?
C17 C18 C19 108.2(6) . . ?
C17 C18 C40 124.2(6) . . ?
C19 C18 C40 127.7(6) . . ?
N4 C19 C1 119.2(6) . . ?
N4 C19 C18 106.5(5) . . ?
C1 C19 C18 134.0(6) . . ?
C25 C20 C21 117.4(8) . . ?
C25 C20 C1 121.8(8) . . ?
C21 C20 C1 120.7(8) . . ?
C22 C21 F1 116.7(9) . . ?
C22 C21 C20 123.9(10) . . ?
F1 C21 C20 119.3(7) . . ?
C21 C22 F2 123.2(12) . . ?
C21 C22 C23 117.6(10) . . ?
F2 C22 C23 119.1(9) . . ?
F3 C23 C24 119.1(13) . . ?
F3 C23 C22 120.0(13) . . ?
C24 C23 C22 120.9(9) . . ?
F4 C24 C23 121.9(11) . . ?
F4 C24 C25 119.1(13) . . ?
C23 C24 C25 119.0(11) . . ?
F5 C25 C20 121.1(8) . . ?
F5 C25 C24 117.8(10) . . ?
C20 C25 C24 121.1(11) . . ?
C31 C26 C27 120.0 . . ?
C31 C26 C6 119.9(4) . . ?
C27 C26 C6 120.1(4) . . ?
F10 C31 C30 118.8(5) . . ?
F10 C31 C26 121.2(5) . . ?
C30 C31 C26 120.0 . . ?
F9 C30 C29 118.2(7) . . ?
F9 C30 C31 121.7(7) . . ?
C29 C30 C31 120.0 . . ?
F8 C29 C30 120.7(6) . . ?
F8 C29 C28 119.3(6) . . ?
C30 C29 C28 120.0 . . ?
F7 C28 C27 120.6(5) . . ?
F7 C28 C29 119.4(5) . . ?
C27 C28 C29 120.0 . . ?
F6 C27 C28 118.0(4) . . ?
F6 C27 C26 122.0(4) . . ?
C28 C27 C26 120.0 . . ?
C33 C32 C37 115.8(6) . . ?
C33 C32 C11 122.6(7) . . ?
C37 C32 C11 121.6(7) . . ?
F11 C33 C34 117.9(7) . . ?
F11 C33 C32 119.3(6) . . ?
C34 C33 C32 122.9(8) . . ?
F12 C34 C33 120.9(9) . . ?
F12 C34 C35 120.0(8) . . ?
C33 C34 C35 119.1(8) . . ?
F13 C35 C36 119.8(9) . . ?
F13 C35 C34 120.4(8) . . ?
C36 C35 C34 119.8(7) . . ?
C35 C36 F14 119.7(7) . . ?
C35 C36 C37 121.0(8) . . ?
F14 C36 C37 119.2(8) . . ?
F15 C37 C36 120.2(7) . . ?
F15 C37 C32 118.5(6) . . ?
C36 C37 C32 121.3(7) . . ?
F18 C38 F16 106.5(6) . . ?
F18 C38 F17 105.1(7) . . ?
F16 C38 F17 106.7(7) . . ?
F18 C38 C13 111.2(7) . . ?
F16 C38 C13 113.8(7) . . ?
F17 C38 C13 112.9(7) . . ?
F21 C39 F19 106.9(7) . . ?
F21 C39 F20 106.4(7) . . ?
F19 C39 F20 104.2(7) . . ?
F21 C39 C17 113.9(7) . . ?
F19 C39 C17 113.4(7) . . ?
F20 C39 C17 111.4(7) . . ?
F23 C40 F24 106.0(7) . . ?
F23 C40 F22 107.7(7) . . ?
F24 C40 F22 104.0(6) . . ?
F23 C40 C18 114.1(6) . . ?
F24 C40 C18 112.3(7) . . ?
F22 C40 C18 112.1(7) . . ?
O1 Ga1 N1 101.9(2) . . ?
O1 Ga1 N3 103.3(2) . . ?
N1 Ga1 N3 153.9(2) . . ?
O1 Ga1 N2 101.1(2) . . ?
N1 Ga1 N2 93.1(2) . . ?
N3 Ga1 N2 88.6(2) . . ?
O1 Ga1 N4 102.2(2) . . ?
N1 Ga1 N4 88.9(2) . . ?
N3 Ga1 N4 79.4(2) . . ?
N2 Ga1 N4 155.7(2) . . ?
C5 N1 C2 106.7(5) . . ?
C5 N1 Ga1 126.8(5) . . ?
C2 N1 Ga1 125.7(4) . . ?
C7 N2 C10 109.3(5) . . ?
C7 N2 Ga1 124.8(4) . . ?
C10 N2 Ga1 125.2(4) . . ?
C15 N3 C12 108.2(5) . . ?
C15 N3 Ga1 118.5(4) . . ?
C12 N3 Ga1 133.3(4) . . ?
C19 N4 C16 111.6(5) . . ?
C19 N4 Ga1 132.2(4) . . ?
C16 N4 Ga1 116.1(4) . . ?
N5 C41 C42 119.9(10) . . ?
C43 C42 C41 116.5(12) . . ?
C44 C43 C42 122.5(13) . . ?
C43 C44 C45 118.0(12) . . ?
N5 C45 C44 117.7(10) . . ?
C45 N5 C41 125.5(8) . . ?
N6 C46 C47 119.2(8) . . ?
C48 C47 C46 118.0(8) . . ?
C47 C48 C49 121.5(9) . . ?
C48 C49 C50 118.1(8) . . ?
N6 C50 C49 119.1(8) . . ?
C46 N6 C50 124.2(7) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.099

