#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:04:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178932 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4116175
loop_
_publ_author_name
'Robert E. LaPointe'
'Gordon R. Roof'
'Khalil A. Abboud'
'Jerzy Klosin'
_publ_section_title
;
 New Family of Weakly Coordinating Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9560
_journal_page_last               9561
_journal_paper_doi               10.1021/ja002664e
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C49 H27 Al2 F30 N3 O'
_chemical_formula_weight         1297.70
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.857(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2640(5)
_cell_length_b                   22.276(1)
_cell_length_c                   12.4462(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2622.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18837
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9483
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0064(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                4128
_reflns_number_total             6122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja002664e_2.cif
_cod_data_source_block           '#4'
_cod_original_sg_symbol_H-M      'P 1 21 1'
_cod_database_code               4116175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.37773(6) 0.38018(2) 0.02371(5) 0.02942(15) Uani 1 1 d . . .
N1 N 0.31340(16) 0.29992(7) 0.02634(15) 0.0313(4) Uani 1 1 d . . .
C1 C 0.3850(3) 0.2500 0.0268(2) 0.0309(6) Uani 1 2 d S . .
H1 H 0.475(3) 0.2500 0.025(3) 0.042(8) Uiso 1 2 d S . .
C2 C 0.1845(2) 0.28020(9) 0.0242(2) 0.0374(5) Uani 1 1 d . . .
H2 H 0.115(3) 0.3074(11) 0.025(2) 0.049(7) Uiso 1 1 d . . .
C4 C 0.2075(2) 0.42584(8) -0.07779(17) 0.0322(4) Uani 1 1 d . . .
C5 C 0.1678(2) 0.48113(9) -0.04933(18) 0.0344(4) Uani 1 1 d . . .
C6 C 0.0516(2) 0.51286(9) -0.1208(2) 0.0416(5) Uani 1 1 d . . .
C7 C -0.0319(2) 0.48972(10) -0.2273(2) 0.0483(6) Uani 1 1 d . . .
C8 C 0.0016(2) 0.43461(11) -0.2606(2) 0.0500(6) Uani 1 1 d . . .
C9 C 0.1191(2) 0.40488(9) -0.18549(19) 0.0397(5) Uani 1 1 d . . .
C10 C 0.5300(2) 0.36864(8) -0.03866(18) 0.0327(4) Uani 1 1 d . . .
C11 C 0.5174(2) 0.38117(10) -0.15055(19) 0.0395(5) Uani 1 1 d . . .
C12 C 0.6231(3) 0.37109(12) -0.1914(2) 0.0511(6) Uani 1 1 d . . .
C13 C 0.7492(2) 0.34693(11) -0.1173(2) 0.0481(6) Uani 1 1 d . . .
C14 C 0.7684(2) 0.33398(9) -0.0053(2) 0.0403(5) Uani 1 1 d . . .
C15 C 0.6594(2) 0.34445(9) 0.03070(18) 0.0351(4) Uani 1 1 d . . .
C16 C 0.4586(2) 0.41031(9) 0.18765(17) 0.0328(4) Uani 1 1 d . . .
C17 C 0.5806(2) 0.44429(9) 0.23422(19) 0.0388(5) Uani 1 1 d . . .
C18 C 0.6405(2) 0.46291(10) 0.3486(2) 0.0424(5) Uani 1 1 d . . .
C19 C 0.5757(2) 0.44761(10) 0.42261(18) 0.0419(5) Uani 1 1 d . . .
C20 C 0.4532(2) 0.41419(10) 0.38131(18) 0.0401(5) Uani 1 1 d . . .
C21 C 0.3984(2) 0.39691(9) 0.26666(18) 0.0354(4) Uani 1 1 d . . .
F1 F 0.24563(13) 0.50702(6) 0.05418(11) 0.0492(3) Uani 1 1 d . . .
F2 F 0.01769(14) 0.56654(6) -0.08829(13) 0.0580(4) Uani 1 1 d . . .
F3 F -0.14548(16) 0.52036(7) -0.29767(15) 0.0744(5) Uani 1 1 d . . .
F4 F -0.07991(18) 0.41113(8) -0.36464(13) 0.0794(5) Uani 1 1 d . . .
F5 F 0.14618(15) 0.35050(6) -0.22217(12) 0.0544(4) Uani 1 1 d . . .
F6 F 0.39596(14) 0.40517(7) -0.22837(12) 0.0562(4) Uani 1 1 d . . .
F7 F 0.60388(18) 0.38436(10) -0.30126(14) 0.0854(6) Uani 1 1 d . . .
F8 F 0.85351(17) 0.33688(8) -0.15499(16) 0.0755(5) Uani 1 1 d . . .
F9 F 0.89305(13) 0.31147(6) 0.06914(14) 0.0556(4) Uani 1 1 d . . .
F10 F 0.68392(13) 0.32920(6) 0.14271(11) 0.0480(3) Uani 1 1 d . . .
F11 F 0.64830(15) 0.46092(6) 0.16441(12) 0.0572(4) Uani 1 1 d . . .
F12 F 0.76012(14) 0.49557(7) 0.38844(13) 0.0605(4) Uani 1 1 d . . .
F13 F 0.63063(15) 0.46520(7) 0.53406(11) 0.0588(4) Uani 1 1 d . . .
F14 F 0.38939(15) 0.39910(7) 0.45394(11) 0.0582(4) Uani 1 1 d . . .
F15 F 0.27755(12) 0.36399(6) 0.23107(11) 0.0481(3) Uani 1 1 d . . .
O1 O -0.1846(4) 0.2500 0.4710(3) 0.0946(11) Uani 1 2 d S . .
C22 C -0.1914(7) 0.2500 0.5831(5) 0.115(2) Uani 1 2 d S . .
H22A H -0.1456 0.2851 0.6259 0.138 Uiso 0.47(4) 1 d PR A 5
H22C H -0.1184 0.2747 0.6366 0.138 Uiso 0.265(19) 1 d PR A 6
H22D H -0.1857 0.2102 0.6142 0.138 Uiso 0.265(19) 1 d PR A 6
C23 C -0.328(2) 0.2500 0.573(2) 0.115(7) Uiso 0.47(4) 2 d SP . 5
H23A H -0.3500 0.2151 0.6086 0.138 Uiso 0.47(4) 1 d PR A 5
C23' C -0.3513(14) 0.2739(9) 0.5479(13) 0.068(4) Uiso 0.265(19) 1 d P . 6
H23C H -0.3484 0.3166 0.5395 0.081 Uiso 0.265(19) 1 d PR A 6
H23D H -0.3896 0.2649 0.6053 0.081 Uiso 0.265(19) 1 d PR A 6
C24 C -0.4236(6) 0.2500 0.4403(6) 0.114(2) Uani 1 2 d S . .
H24A H -0.4513 0.2102 0.4108 0.137 Uiso 0.265(19) 1 d PR A 6
H24B H -0.5060 0.2748 0.4215 0.137 Uiso 0.265(19) 1 d PR A 6
H24C H -0.5078 0.2726 0.3984 0.137 Uiso 0.235(19) 1 d PR A 5
H24D H -0.4496 0.2098 0.4517 0.137 Uiso 0.235(19) 1 d PR A 5
C25 C -0.3347(19) 0.2500 0.3782(12) 0.096(5) Uiso 0.53(4) 2 d SP A 5
H25C H -0.3496 0.2150 0.3300 0.115 Uiso 0.53(4) 1 d PR A 5
C25' C -0.3033(16) 0.2778(11) 0.3912(14) 0.071(5) Uiso 0.235(19) 1 d P . 6
H25A H -0.3206 0.2664 0.3124 0.085 Uiso 0.235(19) 1 d PR A 6
H25B H -0.2968 0.3207 0.3991 0.085 Uiso 0.235(19) 1 d PR A 6
N3 N 0.0731(5) 0.2500 0.4538(3) 0.0877(12) Uani 1 2 d SD . .
H3 H -0.047(7) 0.2500 0.456(5) 0.15(2) Uiso 1 2 d S A .
C26 C 0.1639(5) 0.2500 0.5796(4) 0.078(2) Uani 0.820(13) 2 d SPD B 1
H26A H 0.1423 0.2152 0.6150 0.094 Uiso 0.820(13) 1 d PR B 1
C27 C 0.3203(6) 0.2500 0.6006(9) 0.118(3) Uani 0.820(13) 2 d SPD B 1
H27A H 0.3745 0.2500 0.6831 0.177 Uiso 0.820(13) 2 d SPR B 1
H27B H 0.3427 0.2148 0.5666 0.177 Uiso 0.820(13) 1 d PR B 1
C28 C 0.197(5) 0.2808(18) 0.542(3) 0.15(2) Uiso 0.090(7) 1 d PD . 2
H28C H 0.1779 0.3202 0.5636 0.175 Uiso 0.090(7) 1 d PR B 2
H28D H 0.2658 0.2844 0.5077 0.175 Uiso 0.090(7) 1 d PR B 2
C29 C 0.285(4) 0.2500 0.657(3) 0.094(11) Uiso 0.180(13) 2 d SPD . 2
H29D H 0.3705 0.2672 0.7123 0.141 Uiso 0.180(13) 1 d PR B 2
H29E H 0.2163 0.2500 0.6913 0.141 Uiso 0.180(13) 2 d SPR B 2
C30 C 0.069(2) 0.2743(6) 0.3419(10) 0.114(8) Uiso 0.229(10) 1 d PD . 3
H30E H -0.0050 0.2585 0.2734 0.137 Uiso 0.229(10) 1 d PR . 3
H30F H 0.1585 0.2716 0.3352 0.137 Uiso 0.229(10) 1 d PR . 3
C31 C 0.0367(13) 0.3381(5) 0.3680(11) 0.054(4) Uiso 0.229(10) 1 d PD . 3
H31G H 0.0305 0.3645 0.3031 0.081 Uiso 0.229(10) 1 calc PR . 3
H31H H 0.1125 0.3523 0.4397 0.081 Uiso 0.229(10) 1 calc PR . 3
H31I H -0.0534 0.3388 0.3781 0.081 Uiso 0.229(10) 1 calc PR . 3
C32 C 0.0837(8) 0.3060(3) 0.3907(6) 0.127(2) Uiso 0.771(10) 1 d PD . 4
H32C H 0.0094 0.3071 0.3144 0.152 Uiso 0.386(5) 1 d PR . 4
H32D H 0.1727 0.3063 0.3821 0.152 Uiso 0.386(5) 1 d PR . 4
H32A H 0.0550 0.2963 0.3095 0.152 Uiso 0.386(5) 1 d PR . 4
H32B H 0.1817 0.3171 0.4193 0.152 Uiso 0.386(5) 1 d PR . 4
C33 C 0.0791(13) 0.3596(4) 0.4654(11) 0.110(4) Uiso 0.386(5) 1 d PD . 4
H33D H 0.1482 0.3897 0.4643 0.165 Uiso 0.386(5) 1 calc PR . 4
H33E H 0.1019 0.3463 0.5457 0.165 Uiso 0.386(5) 1 calc PR . 4
H33F H -0.0158 0.3773 0.4341 0.165 Uiso 0.386(5) 1 calc PR . 4
C34 C 0.0029(11) 0.3627(4) 0.3955(12) 0.101(3) Uiso 0.386(5) 1 d PD . 4
H34A H 0.0209 0.3941 0.3478 0.152 Uiso 0.386(5) 1 calc PR . 4
H34B H 0.0345 0.3766 0.4764 0.152 Uiso 0.386(5) 1 calc PR . 4
H34C H -0.0986 0.3540 0.3655 0.152 Uiso 0.386(5) 1 calc PR . 4
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
N1 Al C4 105.36(8) . .
N1 Al C16 107.84(8) . .
C4 Al C16 112.99(8) . .
N1 Al C10 102.26(7) . .
C4 Al C10 116.21(8) . .
C16 Al C10 111.10(8) . .
C1 N1 C2 104.90(17) . .
C1 N1 Al 125.98(14) . .
C2 N1 Al 129.09(13) . .
N1 C1 N1 113.2(2) . 4_565
N1 C1 H1 123.38(12) . .
N1 C1 H1 123.39(12) 4_565 .
C2 C2 N1 108.50(11) 4_565 .
C2 C2 H2 130.2(15) 4_565 .
N1 C2 H2 121.3(15) . .
C9 C4 C5 113.72(18) . .
C9 C4 Al 121.91(15) . .
C5 C4 Al 124.35(15) . .
F1 C5 C6 116.11(18) . .
F1 C5 C4 119.90(17) . .
C6 C5 C4 123.99(19) . .
F2 C6 C7 119.06(19) . .
F2 C6 C5 121.4(2) . .
C7 C6 C5 119.5(2) . .
F3 C7 C6 119.9(2) . .
F3 C7 C8 120.8(2) . .
C6 C7 C8 119.3(2) . .
F4 C8 C9 121.4(2) . .
F4 C8 C7 120.0(2) . .
C9 C8 C7 118.6(2) . .
F5 C9 C8 116.09(19) . .
F5 C9 C4 119.05(18) . .
C8 C9 C4 124.8(2) . .
C11 C10 C15 113.69(17) . .
C11 C10 Al 125.58(15) . .
C15 C10 Al 120.70(15) . .
F6 C11 C10 120.15(18) . .
F6 C11 C12 115.81(19) . .
C10 C11 C12 124.0(2) . .
F7 C12 C13 120.0(2) . .
F7 C12 C11 121.0(2) . .
C13 C12 C11 119.0(2) . .
F8 C13 C14 120.3(2) . .
F8 C13 C12 120.1(2) . .
C14 C13 C12 119.64(19) . .
F9 C14 C13 120.20(18) . .
F9 C14 C15 120.8(2) . .
C13 C14 C15 119.0(2) . .
F10 C15 C14 116.16(19) . .
F10 C15 C10 119.23(16) . .
C14 C15 C10 124.61(19) . .
C21 C16 C17 113.72(18) . .
C21 C16 Al 122.08(15) . .
C17 C16 Al 124.17(15) . .
F11 C17 C18 116.43(18) . .
F11 C17 C16 119.08(18) . .
C18 C17 C16 124.48(19) . .
F12 C18 C19 119.81(19) . .
F12 C18 C17 121.43(19) . .
C19 C18 C17 118.76(19) . .
F13 C19 C18 120.3(2) . .
F13 C19 C20 120.08(19) . .
C18 C19 C20 119.58(19) . .
F14 C20 C21 121.18(19) . .
F14 C20 C19 119.69(19) . .
C21 C20 C19 119.12(19) . .
F15 C21 C20 116.42(17) . .
F15 C21 C16 119.25(18) . .
C20 C21 C16 124.33(19) . .
C25' O1 C25' 53(2) 4_565 .
C25' O1 C22 109.8(7) 4_565 .
C25' O1 C22 109.8(7) . .
C25' O1 H3 121(2) 4_565 .
C25' O1 H3 121(2) . .
C22 O1 H3 122(2) . .
C25' O1 C25 26.8(10) 4_565 .
C25' O1 C25 26.8(10) . .
C22 O1 C25 108.8(6) . .
H3 O1 C25 129(2) . .
C23 C22 O1 110.7(11) . .
C23 C22 C23' 21.9(7) . 4_565
O1 C22 C23' 99.6(6) . 4_565
C23 C22 C23' 21.9(7) . .
O1 C22 C23' 99.6(6) . .
C23' C22 C23' 38.4(14) 4_565 .
C23 C22 H22A 108.4 . .
O1 C22 H22A 110.2 . .
C23' C22 H22A 130.2 4_565 .
C23' C22 H22A 96.3 . .
C23 C22 H22C 124.2 . .
O1 C22 H22C 111.0 . .
C23' C22 H22C 144.5 4_565 .
C23' C22 H22C 115.9 . .
H22A C22 H22C 20.8 . .
C23 C22 H22D 86.3 . .
O1 C22 H22D 112.2 . .
C23' C22 H22D 72.7 4_565 .
C23' C22 H22D 108.0 . .
H22A C22 H22D 125.9 . .
H22C C22 H22D 109.9 . .
C22 C23 C24 107.2(13) . .
C22 C23 H23A 112.0 . .
C24 C23 H23A 108.8 . .
C22 C23 H23C 92.8 . .
C24 C23 H23C 75.3 . .
H23A C23 H23C 151.3 . .
C22 C23 H23D 144.2 . .
C24 C23 H23D 101.7 . .
H23A C23 H23D 77.1 . .
H23C C23 H23D 74.3 . .
C23' C23' C24 67.0(9) 4_565 .
C23' C23' C22 70.8(7) 4_565 .
C24 C23' C22 104.3(9) . .
C23' C23' H23A 29.8 4_565 .
C24 C23' H23A 92.8 . .
C22 C23' H23A 76.6 . .
C23' C23' H23C 172.8 4_565 .
C24 C23' H23C 108.0 . .
C22 C23' H23C 106.5 . .
H23A C23' H23C 157.1 . .
C23' C23' H23D 78.0 4_565 .
C24 C23' H23D 115.2 . .
C22 C23' H23D 113.3 . .
H23A C23' H23D 51.3 . .
H23C C23' H23D 109.0 . .
C23' C24 C23' 46.0(18) . 4_565
C23' C24 C25 108.6(9) . .
C23' C24 C25 108.6(9) 4_565 .
C23' C24 C23 23.1(9) . .
C23' C24 C23 23.1(9) 4_565 .
C25 C24 C23 108.0(11) . .
C23' C24 C25' 107.6(9) . 4_565
C23' C24 C25' 91.0(9) 4_565 4_565
C25 C24 C25' 23.4(7) . 4_565
C23 C24 C25' 97.9(10) . 4_565
C23' C24 C25' 91.0(9) . .
C23' C24 C25' 107.6(9) 4_565 .
C25 C24 C25' 23.4(7) . .
C23 C24 C25' 97.9(10) . .
C25' C24 C25' 42.9(16) 4_565 .
C23' C24 H24A 134.8 . .
C23' C24 H24A 89.0 4_565 .
C25 C24 H24A 87.1 . .
C23 C24 H24A 112.1 . .
C25' C24 H24A 70.9 4_565 .
C25' C24 H24A 110.4 . .
C23' C24 H24B 96.1 . .
C23' C24 H24B 123.8 4_565 .
C25 C24 H24B 124.3 . .
C23 C24 H24B 112.9 . .
C25' C24 H24B 145.0 4_565 .
C25' C24 H24B 113.5 . .
H24A C24 H24B 109.7 . .
C23' C24 H24C 111.2 . .
C23' C24 H24C 140.4 4_565 .
C25 C24 H24C 109.9 . .
C23 C24 H24C 129.6 . .
C25' C24 H24C 128.6 4_565 .
C25' C24 H24C 104.0 . .
H24A C24 H24C 101.9 . .
H24B C24 H24C 17.1 . .
C23' C24 H24D 107.2 . .
C23' C24 H24D 64.4 4_565 .
C25 C24 H24D 111.0 . .
C23 C24 H24D 86.5 . .
C25' C24 H24D 89.7 4_565 .
C25' C24 H24D 132.6 . .
H24A C24 H24D 30.3 . .
H24B C24 H24D 107.7 . .
H24C C24 H24D 109.0 . .
C24 C25 O1 105.3(9) . .
C24 C25 H25C 111.3 . .
O1 C25 H25C 110.0 . .
C24 C25 H25A 144.6 . .
O1 C25 H25A 101.8 . .
H25C C25 H25A 79.4 . .
C25' C25' O1 63.4(11) 4_565 .
C25' C25' C24 68.6(8) 4_565 .
O1 C25' C24 98.0(10) . .
C25' C25' H25C 27.4 4_565 .
O1 C25' H25C 88.0 . .
C24 C25' H25C 74.0 . .
C25' C25' H25A 74.7 4_565 .
O1 C25' H25A 112.2 . .
C24 C25' H25A 113.6 . .
H25C C25' H25A 51.0 . .
C25' C25' H25B 174.3 4_565 .
O1 C25' H25B 111.4 . .
C24 C25' H25B 111.0 . .
H25C C25' H25B 158.3 . .
H25A C25' H25B 110.2 . .
C30 N3 C30 43.0(12) 4_565 .
C30 N3 C26 140.7(9) 4_565 .
C30 N3 C26 140.7(9) . .
C30 N3 C28 125(3) 4_565 .
C30 N3 C28 103(2) . .
C26 N3 C28 37.9(17) . .
C30 N3 C28 103(2) 4_565 4_565
C30 N3 C28 125(3) . 4_565
C26 N3 C28 37.9(17) . 4_565
C28 N3 C28 55(3) . 4_565
C30 N3 C32 35.3(5) 4_565 4_565
C30 N3 C32 78.1(8) . 4_565
C26 N3 C32 114.2(4) . 4_565
C28 N3 C32 124(3) . 4_565
C28 N3 C32 77.8(14) 4_565 4_565
C30 N3 C32 78.1(8) 4_565 .
C30 N3 C32 35.3(5) . .
C26 N3 C32 114.2(4) . .
C28 N3 C32 77.8(14) . .
C28 N3 C32 124(3) 4_565 .
C32 N3 C32 112.5(7) 4_565 .
C30 N3 H3 111(3) 4_565 .
C30 N3 H3 111(3) . .
C26 N3 H3 102(3) . .
C28 N3 H3 124(4) . .
C28 N3 H3 124(4) 4_565 .
C32 N3 H3 106.5(15) 4_565 .
C32 N3 H3 106.5(15) . .
N3 C26 C27 111.7(5) . .
N3 C26 H26A 108.9 . .
C27 C26 H26A 109.7 . .
N3 C26 H29E 167.2 . .
C27 C26 H29E 81.0 . .
H26A C26 H29E 64.9 . .
C26 C27 H27A 108.5 . .
C26 C27 H27B 109.9 . .
H27A C27 H27B 109.5 . .
C26 C27 H28D 77.8 . .
H27A C27 H28D 144.3 . .
H27B C27 H28D 100.4 . .
C26 C27 H29D 97.6 . .
H27A C27 H29D 19.6 . .
H27B C27 H29D 129.1 . .
H28D C27 H29D 127.4 . .
C28 C28 N3 62.5(17) 4_565 .
C28 C28 C29 63.2(17) 4_565 .
N3 C28 C29 121(3) . .
C28 C28 H28C 156.1 4_565 .
N3 C28 H28C 114.7 . .
C29 C28 H28C 105.2 . .
C28 C28 H28D 94.8 4_565 .
N3 C28 H28D 105.9 . .
C29 C28 H28D 100.7 . .
H28C C28 H28D 108.3 . .
C28 C29 C28 54(3) . 4_565
C28 C29 H26A 76.9 . .
C28 C29 H26A 47.5 4_565 .
C28 C29 H27A 121.3 . .
C28 C29 H27A 121.3 4_565 .
H26A C29 H27A 150.1 . .
C28 C29 H29D 122.5 . .
C28 C29 H29D 153.7 4_565 .
H26A C29 H29D 156.5 . .
H27A C29 H29D 34.1 . .
C28 C29 H29E 98.5 . .
C28 C29 H29E 98.5 4_565 .
H26A C29 H29E 52.3 . .
H27A C29 H29E 134.9 . .
H29D C29 H29E 107.8 . .
C30 C30 N3 68.5(6) 4_565 .
C30 C30 C31 159.1(7) 4_565 .
N3 C30 C31 94.1(8) . .
C30 C30 H30E 68.5 4_565 .
N3 C30 H30E 115.4 . .
C31 C30 H30E 111.8 . .
C30 C30 H30F 86.4 4_565 .
N3 C30 H30F 112.3 . .
C31 C30 H30F 111.8 . .
H30E C30 H30F 110.5 . .
C30 C30 H32C 142.0 4_565 .
N3 C30 H32C 114.4 . .
C31 C30 H32C 34.7 . .
H30E C30 H32C 77.4 . .
H30F C30 H32C 122.2 . .
C30 C30 H32D 125.8 4_565 .
N3 C30 H32D 97.3 . .
C31 C30 H32D 66.0 . .
H30E C30 H32D 147.2 . .
H30F C30 H32D 49.8 . .
H32C C30 H32D 92.0 . .
C30 C30 H32A 142.9 4_565 .
N3 C30 H32A 145.5 . .
C31 C30 H32A 51.8 . .
H30E C30 H32A 79.0 . .
H30F C30 H32A 88.6 . .
H32C C30 H32A 34.9 . .
H32D C30 H32A 75.1 . .
C30 C30 H32B 128.8 4_565 .
N3 C30 H32B 84.1 . .
C31 C30 H32B 56.9 . .
H30E C30 H32B 159.3 . .
H30F C30 H32B 64.7 . .
H32C C30 H32B 88.3 . .
H32D C30 H32B 16.6 . .
H32A C30 H32B 80.7 . .
C30 C31 H31G 109.5 . .
C30 C31 H31H 109.5 . .
H31G C31 H31H 109.5 . .
C30 C31 H31I 109.5 . .
H31G C31 H31I 109.5 . .
H31H C31 H31I 109.5 . .
C30 C31 H32C 34.7 . .
H31G C31 H32C 87.0 . .
H31H C31 H32C 143.8 . .
H31I C31 H32C 93.8 . .
C30 C31 H32D 47.3 . .
H31G C31 H32D 97.9 . .
H31H C31 H32D 71.0 . .
H31I C31 H32D 149.9 . .
H32C C31 H32D 75.0 . .
C30 C31 H32A 23.0 . .
H31G C31 H32A 86.6 . .
H31H C31 H32A 121.8 . .
H31I C31 H32A 116.8 . .
H32C C31 H32A 24.3 . .
H32D C31 H32A 51.2 . .
C30 C31 H32B 61.5 . .
H31G C31 H32B 106.4 . .
H31H C31 H32B 52.3 . .
H31I C31 H32B 143.8 . .
H32C C31 H32B 92.7 . .
H32D C31 H32B 19.1 . .
H32A C31 H32B 69.6 . .
N3 C32 C33 107.8(6) . .
N3 C32 C34 121.1(6) . .
C33 C32 C34 35.0(5) . .
N3 C32 H30F 88.2 . .
C33 C32 H30F 149.2 . .
C34 C32 H30F 149.4 . .
N3 C32 H32C 110.4 . .
C33 C32 H32C 112.5 . .
C34 C32 H32C 77.5 . .
H30F C32 H32C 84.6 . .
N3 C32 H32D 109.3 . .
C33 C32 H32D 108.5 . .
C34 C32 H32D 123.6 . .
H30F C32 H32D 40.7 . .
H32C C32 H32D 108.3 . .
N3 C32 H32A 108.1 . .
C33 C32 H32A 138.3 . .
C34 C32 H32A 106.1 . .
H30F C32 H32A 51.6 . .
H32C C32 H32A 33.2 . .
H32D C32 H32A 78.5 . .
N3 C32 H32B 107.4 . .
C33 C32 H32B 81.3 . .
C34 C32 H32B 106.3 . .
H30F C32 H32B 68.7 . .
H32C C32 H32B 132.5 . .
H32D C32 H32B 30.0 . .
H32A C32 H32B 107.2 . .
C32 C33 H28C 82.5 . .
C32 C33 H33D 109.5 . .
H28C C33 H33D 98.3 . .
C32 C33 H33E 109.5 . .
H28C C33 H33E 35.7 . .
H33D C33 H33E 109.5 . .
C32 C33 H33F 109.5 . .
H28C C33 H33F 142.9 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al N1 1.9107(16) .
Al C4 1.992(2) .
Al C16 1.997(2) .
Al C10 2.0138(19) .
N1 C1 1.332(2) .
N1 C2 1.384(2) .
C1 N1 1.332(2) 4_565
C1 H1 0.93(3) .
C2 C2 1.345(4) 4_565
C2 H2 0.94(2) .
C4 C9 1.376(3) .
C4 C5 1.386(3) .
C5 F1 1.353(2) .
C5 C6 1.374(3) .
C6 F2 1.351(2) .
C6 C7 1.370(3) .
C7 F3 1.341(2) .
C7 C8 1.381(3) .
C8 F4 1.345(3) .
C8 C9 1.375(3) .
C9 F5 1.361(2) .
C10 C11 1.376(3) .
C10 C15 1.381(3) .
C11 F6 1.356(2) .
C11 C12 1.384(3) .
C12 F7 1.336(3) .
C12 C13 1.374(3) .
C13 F8 1.344(2) .
C13 C14 1.361(3) .
C14 F9 1.351(2) .
C14 C15 1.377(3) .
C15 F10 1.360(2) .
C16 C21 1.382(3) .
C16 C17 1.383(3) .
C17 F11 1.358(2) .
C17 C18 1.377(3) .
C18 F12 1.345(2) .
C18 C19 1.372(3) .
C19 F13 1.337(2) .
C19 C20 1.377(3) .
C20 F14 1.349(2) .
C20 C21 1.370(3) .
C21 F15 1.359(2) .
O1 C25' 1.383(15) 4_565
O1 C25' 1.383(15) .
O1 C22 1.423(6) .
O1 H3 1.50(7) .
O1 C25 1.524(17) .
C22 C23 1.36(2) .
C22 C23' 1.616(16) 4_565
C22 C23' 1.616(16) .
C22 H22A 0.9600 .
C22 H22C 0.9600 .
C22 H22D 0.9601 .
C23 C24 1.56(3) .
C23 H23A 0.9601 .
C23 H23C 1.5346 .
C23 H23D 0.9278 .
C23' C23' 1.06(4) 4_565
C23' C24 1.362(14) .
C23' H23A 1.5078 .
C23' H23C 0.9600 .
C23' H23D 0.9601 .
C24 C23' 1.362(14) 4_565
C24 C25 1.408(15) .
C24 C25' 1.694(18) 4_565
C24 C25' 1.694(18) .
C24 H24A 0.9600 .
C24 H24B 0.9599 .
C24 H24C 0.9599 .
C24 H24D 0.9600 .
C25 H25C 0.9600 .
C25 H25A 0.9574 .
C25' C25' 1.24(5) 4_565
C25' H25C 1.5766 .
C25' H25A 0.9600 .
C25' H25B 0.9601 .
N3 C30 1.478(6) 4_565
N3 C30 1.478(6) .
N3 C26 1.479(5) .
N3 C28 1.488(6) .
N3 C28 1.488(6) 4_565
N3 C32 1.500(5) 4_565
N3 C32 1.500(5) .
N3 H3 1.24(7) .
C26 C27 1.523(6) .
C26 H26A 0.9600 .
C26 H29E 1.2810 .
C27 H27A 0.9599 .
C27 H27B 0.9601 .
C27 H28D 1.3170 .
C27 H29D 1.3384 .
C28 C28 1.37(8) 4_565
C28 C29 1.525(7) .
C28 H28C 0.9600 .
C28 H28D 0.9601 .
C29 C28 1.525(7) 4_565
C29 H26A 1.5581 .
C29 H27A 0.8463 .
C29 H29D 0.9600 .
C29 H29E 0.9575 .
C30 C30 1.08(3) 4_565
C30 C31 1.523(7) .
C30 H30E 0.9600 .
C30 H30F 0.9600 .
C30 H32C 0.9267 .
C30 H32D 1.2181 .
C30 H32A 0.6159 .
C30 H32B 1.5207 .
C31 H31G 0.9800 .
C31 H31H 0.9800 .
C31 H31I 0.9800 .
C31 H32C 0.9267 .
C31 H32D 1.5138 .
C31 H32A 1.2405 .
C31 H32B 1.4508 .
C32 C33 1.525(7) .
C32 C34 1.526(7) .
C32 H30F 1.4378 .
C32 H32C 0.9600 .
C32 H32D 0.9600 .
C32 H32A 0.9599 .
C32 H32B 0.9601 .
C33 H28C 1.5265 .
C33 H33D 0.9800 .
C33 H33E 0.9800 .
C33 H33F 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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_4
C4 Al N1 C1 142.6(2) . .
C16 Al N1 C1 -96.4(2) . .
C10 Al N1 C1 20.7(2) . .
C4 Al N1 C2 -34.9(2) . .
C16 Al N1 C2 85.99(19) . .
C10 Al N1 C2 -156.82(18) . .
C2 N1 C1 N1 -0.6(3) . 4_565
Al N1 C1 N1 -178.70(10) . 4_565
C1 N1 C2 C2 0.38(18) . 4_565
Al N1 C2 C2 178.34(11) . 4_565
N1 Al C4 C9 -48.51(18) . .
C16 Al C4 C9 -166.00(16) . .
C10 Al C4 C9 63.86(19) . .
N1 Al C4 C5 132.69(16) . .
C16 Al C4 C5 15.20(19) . .
C10 Al C4 C5 -114.93(17) . .
C9 C4 C5 F1 -179.93(18) . .
Al C4 C5 F1 -1.0(3) . .
C9 C4 C5 C6 -0.2(3) . .
Al C4 C5 C6 178.73(16) . .
F1 C5 C6 F2 -0.4(3) . .
C4 C5 C6 F2 179.76(18) . .
F1 C5 C6 C7 179.63(19) . .
C4 C5 C6 C7 -0.2(3) . .
F2 C6 C7 F3 0.1(4) . .
C5 C6 C7 F3 180.0(2) . .
F2 C6 C7 C8 -179.5(2) . .
C5 C6 C7 C8 0.5(4) . .
F3 C7 C8 F4 0.0(4) . .
C6 C7 C8 F4 179.6(2) . .
F3 C7 C8 C9 -180.0(2) . .
C6 C7 C8 C9 -0.4(4) . .
F4 C8 C9 F5 -0.8(3) . .
C7 C8 C9 F5 179.2(2) . .
F4 C8 C9 C4 -179.9(2) . .
C7 C8 C9 C4 0.1(4) . .
C5 C4 C9 F5 -178.93(17) . .
Al C4 C9 F5 2.2(3) . .
C5 C4 C9 C8 0.2(3) . .
Al C4 C9 C8 -178.74(18) . .
N1 Al C10 C11 103.55(18) . .
C4 Al C10 C11 -10.6(2) . .
C16 Al C10 C11 -141.63(18) . .
N1 Al C10 C15 -74.15(17) . .
C4 Al C10 C15 171.71(15) . .
C16 Al C10 C15 40.67(18) . .
C15 C10 C11 F6 -179.93(19) . .
Al C10 C11 F6 2.2(3) . .
C15 C10 C11 C12 -0.3(3) . .
Al C10 C11 C12 -178.10(18) . .
F6 C11 C12 F7 -0.2(3) . .
C10 C11 C12 F7 -179.9(2) . .
F6 C11 C12 C13 179.9(2) . .
C10 C11 C12 C13 0.2(4) . .
F7 C12 C13 F8 0.3(4) . .
C11 C12 C13 F8 -179.8(2) . .
F7 C12 C13 C14 179.5(2) . .
C11 C12 C13 C14 -0.6(4) . .
F8 C13 C14 F9 0.7(3) . .
C12 C13 C14 F9 -178.5(2) . .
F8 C13 C14 C15 -179.6(2) . .
C12 C13 C14 C15 1.2(3) . .
F9 C14 C15 F10 -1.9(3) . .
C13 C14 C15 F10 178.4(2) . .
F9 C14 C15 C10 178.38(19) . .
C13 C14 C15 C10 -1.3(3) . .
C11 C10 C15 F10 -178.91(18) . .
Al C10 C15 F10 -1.0(3) . .
C11 C10 C15 C14 0.8(3) . .
Al C10 C15 C14 178.78(16) . .
N1 Al C16 C21 -38.64(18) . .
C4 Al C16 C21 77.39(18) . .
C10 Al C16 C21 -149.93(16) . .
N1 Al C16 C17 139.12(17) . .
C4 Al C16 C17 -104.85(18) . .
C10 Al C16 C17 27.8(2) . .
C21 C16 C17 F11 -179.16(18) . .
Al C16 C17 F11 2.9(3) . .
C21 C16 C17 C18 1.0(3) . .
Al C16 C17 C18 -176.92(17) . .
F11 C17 C18 F12 -0.3(3) . .
C16 C17 C18 F12 179.5(2) . .
F11 C17 C18 C19 179.6(2) . .
C16 C17 C18 C19 -0.6(4) . .
F12 C18 C19 F13 0.3(3) . .
C17 C18 C19 F13 -179.7(2) . .
F12 C18 C19 C20 180.0(2) . .
C17 C18 C19 C20 0.0(3) . .
F13 C19 C20 F14 -0.3(3) . .
C18 C19 C20 F14 -180.0(2) . .
F13 C19 C20 C21 179.66(19) . .
C18 C19 C20 C21 0.0(3) . .
F14 C20 C21 F15 -0.1(3) . .
C19 C20 C21 F15 179.93(19) . .
F14 C20 C21 C16 -179.45(19) . .
C19 C20 C21 C16 0.6(3) . .
C17 C16 C21 F15 179.65(18) . .
Al C16 C21 F15 -2.4(3) . .
C17 C16 C21 C20 -1.0(3) . .
Al C16 C21 C20 176.95(17) . .
C25' O1 C22 C23 -28.4(11) 4_565 .
C25' O1 C22 C23 28.4(11) . .
H3 O1 C22 C23 180.000(6) . .
C25 O1 C22 C23 0.000(7) . .
C25' O1 C22 C23' -8.9(15) 4_565 4_565
C25' O1 C22 C23' 47.9(10) . 4_565
H3 O1 C22 C23' -160.5(7) . 4_565
C25 O1 C22 C23' 19.5(7) . 4_565
C25' O1 C22 C23' -47.9(10) 4_565 .
C25' O1 C22 C23' 8.9(15) . .
H3 O1 C22 C23' 160.5(7) . .
C25 O1 C22 C23' -19.5(7) . .
O1 C22 C23 C24 0.000(3) . .
C23' C22 C23 C24 -62(3) 4_565 .
C23' C22 C23 C24 62(3) . .
C23 C22 C23' C23' -30(3) . 4_565
O1 C22 C23' C23' 93.4(2) . 4_565
C23 C22 C23' C24 -89(4) . .
O1 C22 C23' C24 34.4(12) . .
C23' C22 C23' C24 -59.0(12) 4_565 .
C22 C23' C24 C23' 61.5(11) . 4_565
C23' C23' C24 C25 -98.2(6) 4_565 .
C22 C23' C24 C25 -36.6(14) . .
C23' C23' C24 C23 -6(3) 4_565 .
C22 C23' C24 C23 56(2) . .
C23' C23' C24 C25' -73.6(10) 4_565 4_565
C22 C23' C24 C25' -12.1(18) . 4_565
C23' C23' C24 C25' -113.8(8) 4_565 .
C22 C23' C24 C25' -52.3(10) . .
C22 C23 C24 C23' -95(3) . .
C22 C23 C24 C23' 95(3) . 4_565
C22 C23 C24 C25 0.000(4) . .
C22 C23 C24 C25' 21.7(8) . 4_565
C22 C23 C24 C25' -21.7(8) . .
C23' C24 C25 O1 24.3(10) . .
C23' C24 C25 O1 -24.3(10) 4_565 .
C23 C24 C25 O1 0.000(2) . .
C25' C24 C25 O1 -67(2) 4_565 .
C25' C24 C25 O1 67(2) . .
C25' O1 C25 C24 97(2) 4_565 .
C25' O1 C25 C24 -97(2) . .
C22 O1 C25 C24 0.000(1) . .
H3 O1 C25 C24 180.000(2) . .
C22 O1 C25' C25' -100.4(5) . 4_565
H3 O1 C25' C25' 107.8(17) . 4_565
C25 O1 C25' C25' -8(2) . 4_565
C25' O1 C25' C24 61.1(12) 4_565 .
C22 O1 C25' C24 -39.3(13) . .
H3 O1 C25' C24 168.9(15) . .
C25 O1 C25' C24 53.5(17) . .
C23' C24 C25' C25' 115.2(9) . 4_565
C23' C24 C25' C25' 71.6(10) 4_565 4_565
C25 C24 C25' C25' -25(2) . 4_565
C23 C24 C25' C25' 93.1(4) . 4_565
C23' C24 C25' O1 58.0(11) . .
C23' C24 C25' O1 14(2) 4_565 .
C25 C24 C25' O1 -82(3) . .
C23 C24 C25' O1 35.9(12) . .
C25' C24 C25' O1 -57.2(13) 4_565 .
C30 N3 C26 C27 35.3(9) 4_565 .
C30 N3 C26 C27 -35.3(9) . .
C28 N3 C26 C27 -49(4) . .
C28 N3 C26 C27 49(4) 4_565 .
C32 N3 C26 C27 65.7(4) 4_565 .
C32 N3 C26 C27 -65.7(4) . .
C30 N3 C28 C28 -82(2) 4_565 4_565
C30 N3 C28 C28 -123(2) . 4_565
C26 N3 C28 C28 48(5) . 4_565
C32 N3 C28 C28 -38.8(9) 4_565 4_565
C32 N3 C28 C28 -147.8(9) . 4_565
C30 N3 C28 C29 -108(5) 4_565 .
C30 N3 C28 C29 -149(5) . .
C26 N3 C28 C29 22(3) . .
C28 N3 C28 C29 -26(7) 4_565 .
C32 N3 C28 C29 -65(6) 4_565 .
C32 N3 C28 C29 -174(6) . .
N3 C28 C29 C28 26(7) . 4_565
C26 N3 C30 C30 118.7(9) . 4_565
C28 N3 C30 C30 127(3) . 4_565
C28 N3 C30 C30 70.7(19) 4_565 4_565
C32 N3 C30 C30 4.9(6) 4_565 4_565
C32 N3 C30 C30 171.7(10) . 4_565
C30 N3 C30 C31 168.0(7) 4_565 .
C26 N3 C30 C31 -73.3(13) . .
C28 N3 C30 C31 -65(3) . .
C28 N3 C30 C31 -121(2) 4_565 .
C32 N3 C30 C31 172.9(12) 4_565 .
C32 N3 C30 C31 -20.3(8) . .
C30 N3 C32 C33 174.6(12) 4_565 .
C30 N3 C32 C33 168.8(18) . .
C26 N3 C32 C33 -44.9(8) . .
C28 N3 C32 C33 -56(3) . .
C28 N3 C32 C33 -87(2) 4_565 .
C32 N3 C32 C33 -177.2(5) 4_565 .
C30 N3 C32 C34 138.7(12) 4_565 .
C30 N3 C32 C34 132.9(18) . .
C26 N3 C32 C34 -80.8(9) . .
C28 N3 C32 C34 -91(3) . .
C28 N3 C32 C34 -123(2) 4_565 .
C32 N3 C32 C34 146.9(6) 4_565 .
