#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:13:22 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/77/1567741.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_1567741
loop_
_publ_author_name
'Dabringhaus, Philipp'
'Krossing, Ingo'
_publ_section_title
;
 From mixed group 13 cations [M(AlCp*)3]+ (M = Ga/In/Tl) to an Al4+
 cluster
;
_journal_issue                   41
_journal_name_full               'Chemical Science'
_journal_page_first              12078
_journal_page_last               12086
_journal_paper_doi               10.1039/D2SC04637G
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C16 Al F36 O4, C9 H21 Ga N3, 3(C10 H15 Al)'
_chemical_formula_sum            'C55 H66 Al4 F36 Ga N3 O4'
_chemical_formula_weight         1694.57
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V107 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                117.464(12)
_cell_angle_beta                 90.245(14)
_cell_angle_gamma                90.863(16)
_cell_formula_units_Z            4
_cell_length_a                   17.181(7)
_cell_length_b                   21.399(6)
_cell_length_c                   21.691(5)
_cell_measurement_reflns_used    5010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3175
_cell_measurement_theta_min      2.2195
_cell_volume                     7075(4)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28962
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.579
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.664579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_recrystallization_method
'layering a solution of the complex in 1,2-difluorobenzene with n-pentane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2783
_refine_ls_number_reflns         28962
_refine_ls_number_restraints     39668
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²+29.0408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19856
_reflns_number_total             28962
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00102
_twin_individual_twin_matrix_12  0.00052
_twin_individual_twin_matrix_13  1.00002
_twin_individual_twin_matrix_21  -1.00019
_twin_individual_twin_matrix_22  -0.00037
_twin_individual_twin_matrix_23  -0.03697
_twin_individual_twin_matrix_31  0.00037
_twin_individual_twin_matrix_32  -0.99983
_twin_individual_twin_matrix_33  -0.01095
_cod_data_source_file            d2sc04637g2.cif
_cod_data_source_block           mo_IK_PD537A_0m_5
_cod_depositor_comments
'Adding full bibliography for 1567740--1567746.cif.'
_cod_database_code               1567741
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.74273(5) 0.73906(4) 0.61815(4) 0.02046(17) Uani 1 1 d . . . . .
Ga2 Ga 1.25413(5) 0.26853(4) -0.11447(4) 0.02272(18) Uani 1 1 d . . . . .
Al1 Al 0.75648(13) 0.80354(10) 0.75993(9) 0.0164(4) Uani 1 1 d . . . . .
Al2 Al 0.66524(14) 0.86275(12) 0.69485(12) 0.0211(5) Uani 1 1 d . . . . .
Al3 Al 0.82895(14) 0.86167(12) 0.68429(11) 0.0210(5) Uani 1 1 d . . . . .
Al4 Al 1.17024(14) 0.14482(12) -0.18878(12) 0.0216(5) Uani 1 1 d . . . . .
Al5 Al 1.26074(14) 0.20353(10) -0.25599(9) 0.0203(4) Uani 1 1 d . . . . .
Al6 Al 1.33491(14) 0.14696(13) -0.18008(12) 0.0243(5) Uani 1 1 d . . . . .
Al7 Al 0.75102(14) 0.32496(10) 0.16933(11) 0.0261(5) Uani 1 1 d . . . . .
Al8 Al 0.23243(15) 0.67360(11) 0.34797(10) 0.0243(5) Uani 1 1 d . . . . .
N1 N 0.6560(4) 0.6425(3) 0.5643(3) 0.0237(14) Uani 1 1 d . . . . .
N2 N 1.2570(4) 0.2976(3) 0.0025(3) 0.0294(14) Uani 1 1 d . . . . .
C1 C 0.5970(5) 0.6477(5) 0.6138(5) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.553825 0.614910 0.589483 0.055 Uiso 1 1 calc R U . . .
H1B H 0.577731 0.695887 0.636978 0.055 Uiso 1 1 calc R U . . .
H1C H 0.619553 0.635724 0.648545 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6211(5) 0.6518(5) 0.5070(4) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.588694 0.694334 0.526397 0.042 Uiso 1 1 calc R U . . .
H2B H 0.586829 0.610695 0.478668 0.042 Uiso 1 1 calc R U . . .
N3 N 0.7424(4) 0.7113(3) 0.5020(2) 0.0208(12) Uani 1 1 d . . . . .
N4 N 0.8220(4) 0.6427(3) 0.5685(3) 0.0220(13) Uani 1 1 d . . . . .
N5 N 1.1719(4) 0.3642(4) -0.0635(4) 0.0324(17) Uani 1 1 d . . . . .
N6 N 1.3393(4) 0.3662(4) -0.0643(4) 0.0316(16) Uani 1 1 d . . . . .
C3 C 0.6833(5) 0.6592(4) 0.4608(4) 0.0300(18) Uani 1 1 d . . . . .
H3A H 0.707995 0.613177 0.433303 0.036 Uiso 1 1 calc R U . . .
H3B H 0.658705 0.673508 0.427982 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8231(5) 0.6876(4) 0.4807(4) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.860349 0.727137 0.506019 0.039 Uiso 1 1 calc R U . . .
H4B H 0.828717 0.671833 0.430294 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7314(5) 0.7772(4) 0.4973(4) 0.0287(18) Uani 1 1 d . . . . .
H5A H 0.743821 0.769498 0.450310 0.043 Uiso 1 1 calc R U . . .
H5B H 0.765916 0.814163 0.530994 0.043 Uiso 1 1 calc R U . . .
H5C H 0.677173 0.791661 0.507505 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8409(5) 0.6267(5) 0.4969(5) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.810776 0.584362 0.464434 0.051 Uiso 1 1 calc R U . . .
H6B H 0.896884 0.615831 0.489135 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8929(5) 0.6588(5) 0.6129(5) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.926330 0.617583 0.594819 0.054 Uiso 1 1 calc R U . . .
H7B H 0.877931 0.670767 0.660540 0.054 Uiso 1 1 calc R U . . .
H7C H 0.921278 0.698775 0.612638 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7760(5) 0.5862(4) 0.5737(4) 0.0333(19) Uani 1 1 d . . . . .
H8A H 0.769007 0.598746 0.623304 0.040 Uiso 1 1 calc R U . . .
H8B H 0.805140 0.541734 0.551851 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6977(5) 0.5749(4) 0.5390(5) 0.0345(19) Uani 1 1 d . . . . .
H9A H 0.704244 0.554187 0.488074 0.041 Uiso 1 1 calc R U . . .
H9B H 0.666365 0.541340 0.548764 0.041 Uiso 1 1 calc R U . . .
C10 C 1.1111(5) 0.3583(6) -0.1140(5) 0.043(2) Uani 1 1 d . . . . .
H10A H 1.134655 0.365077 -0.151643 0.065 Uiso 1 1 calc R U . . .
H10B H 1.072091 0.394400 -0.090765 0.065 Uiso 1 1 calc R U . . .
H10C H 1.086194 0.311517 -0.133271 0.065 Uiso 1 1 calc R U . . .
C11 C 1.1358(5) 0.3547(5) -0.0067(5) 0.040(2) Uani 1 1 d . . . . .
H11A H 1.102453 0.311595 -0.026914 0.048 Uiso 1 1 calc R U . . .
H11B H 1.102064 0.395225 0.020253 0.048 Uiso 1 1 calc R U . . .
C12 C 1.1957(6) 0.3487(5) 0.0417(4) 0.042(2) Uani 1 1 d . . . . .
H12A H 1.220130 0.395545 0.070726 0.051 Uiso 1 1 calc R U . . .
H12B H 1.169387 0.333316 0.073113 0.051 Uiso 1 1 calc R U . . .
C13 C 1.3376(6) 0.3238(5) 0.0240(5) 0.039(2) Uani 1 1 d . . . . .
H13A H 1.373968 0.284754 -0.000222 0.047 Uiso 1 1 calc R U . . .
H13B H 1.343689 0.340313 0.074567 0.047 Uiso 1 1 calc R U . . .
C14 C 1.3584(6) 0.3836(5) 0.0078(4) 0.039(2) Uani 1 1 d . . . . .
H14A H 1.329925 0.426162 0.039451 0.047 Uiso 1 1 calc R U . . .
H14B H 1.414840 0.394496 0.016168 0.047 Uiso 1 1 calc R U . . .
C15 C 1.4088(5) 0.3505(5) -0.1062(5) 0.041(2) Uani 1 1 d . . . . .
H15A H 1.393956 0.330549 -0.155363 0.062 Uiso 1 1 calc R U . . .
H15B H 1.439910 0.316455 -0.098781 0.062 Uiso 1 1 calc R U . . .
H15C H 1.439612 0.393895 -0.092656 0.062 Uiso 1 1 calc R U . . .
C16 C 1.2941(6) 0.4226(5) -0.0694(5) 0.042(2) Uani 1 1 d . . . . .
H16A H 1.324067 0.467557 -0.046205 0.051 Uiso 1 1 calc R U . . .
H16B H 1.288005 0.410754 -0.119067 0.051 Uiso 1 1 calc R U . . .
C17 C 1.2427(6) 0.2313(4) 0.0069(4) 0.035(2) Uani 1 1 d . . . . .
H17A H 1.189357 0.214301 -0.008646 0.052 Uiso 1 1 calc R U . . .
H17B H 1.249855 0.240017 0.055045 0.052 Uiso 1 1 calc R U . . .
H17C H 1.279485 0.195700 -0.022919 0.052 Uiso 1 1 calc R U . . .
C18 C 1.2157(6) 0.4327(5) -0.0378(4) 0.043(2) Uani 1 1 d . . . . .
H18A H 1.185856 0.465214 -0.049406 0.051 Uiso 1 1 calc R U . . .
H18B H 1.221321 0.454409 0.013367 0.051 Uiso 1 1 calc R U . . .
O1_1 O 0.1373(4) 0.6447(3) 0.3521(4) 0.0338(13) Uani 0.867(5) 1 d D U P A 1
C1_1 C 0.0900(5) 0.5970(4) 0.3583(4) 0.0338(10) Uani 0.867(5) 1 d D U P A 1
C2_1 C 0.1008(5) 0.6002(5) 0.4311(4) 0.0412(13) Uani 0.867(5) 1 d D U P A 1
F1_1 F 0.1638(4) 0.5677(4) 0.4341(5) 0.0515(17) Uani 0.867(5) 1 d D U P A 1
F2_1 F 0.0398(4) 0.5706(4) 0.4469(4) 0.0553(16) Uani 0.867(5) 1 d D U P A 1
F3_1 F 0.1063(5) 0.6662(4) 0.4807(3) 0.0617(18) Uani 0.867(5) 1 d D U P A 1
C3_1 C 0.0054(5) 0.6155(4) 0.3506(5) 0.0399(12) Uani 0.867(5) 1 d D U P A 1
F4_1 F -0.0006(4) 0.6293(4) 0.2970(3) 0.0502(14) Uani 0.867(5) 1 d D U P A 1
F5_1 F -0.0164(3) 0.6731(3) 0.4063(3) 0.0446(13) Uani 0.867(5) 1 d D U P A 1
F6_1 F -0.0461(3) 0.5648(3) 0.3403(3) 0.0502(14) Uani 0.867(5) 1 d D U P A 1
C4_1 C 0.1071(5) 0.5201(4) 0.3014(5) 0.0452(14) Uani 0.867(5) 1 d D U P A 1
F7_1 F 0.0778(6) 0.5085(4) 0.2403(4) 0.0651(19) Uani 0.867(5) 1 d D U P A 1
F8_1 F 0.0751(4) 0.4727(3) 0.3167(4) 0.0629(17) Uani 0.867(5) 1 d D U P A 1
F9_1 F 0.1828(4) 0.5107(3) 0.2940(4) 0.0553(15) Uani 0.867(5) 1 d D U P A 1
O1_2 O 0.2379(9) 0.7629(5) 0.3815(6) 0.042(2) Uani 0.590(7) 1 d D U P A 1
C1_2 C 0.2244(7) 0.8284(6) 0.4355(6) 0.0546(15) Uani 0.590(7) 1 d D U P A 1
C2_2 C 0.2861(8) 0.8744(6) 0.4219(7) 0.063(2) Uani 0.590(7) 1 d D U P A 1
F1_2 F 0.2652(8) 0.8862(6) 0.3693(6) 0.071(2) Uani 0.590(7) 1 d D U P A 1
F2_2 F 0.3007(9) 0.9353(6) 0.4778(7) 0.094(3) Uani 0.590(7) 1 d D U P A 1
F3_2 F 0.3531(7) 0.8400(7) 0.4056(8) 0.077(3) Uani 0.590(7) 1 d D U P A 1
C3_2 C 0.2412(8) 0.8315(6) 0.5068(6) 0.0593(18) Uani 0.590(7) 1 d D U P A 1
F4_2 F 0.2025(7) 0.7774(5) 0.5076(4) 0.054(2) Uani 0.590(7) 1 d D U P A 1
F5_2 F 0.3158(6) 0.8270(6) 0.5182(5) 0.067(2) Uani 0.590(7) 1 d D U P A 1
F6_2 F 0.2153(9) 0.8907(6) 0.5591(6) 0.089(3) Uani 0.590(7) 1 d D U P A 1
C4_2 C 0.1430(8) 0.8556(7) 0.4347(8) 0.068(2) Uani 0.590(7) 1 d D U P A 1
F7_2 F 0.0885(9) 0.8281(7) 0.4602(8) 0.080(3) Uani 0.590(7) 1 d D U P A 1
F8_2 F 0.1408(8) 0.9252(5) 0.4690(8) 0.092(3) Uani 0.590(7) 1 d D U P A 1
F9_2 F 0.1183(8) 0.8380(6) 0.3709(6) 0.077(3) Uani 0.590(7) 1 d D U P A 1
O1_3 O 0.2997(8) 0.6495(10) 0.3900(12) 0.042(2) Uani 0.500(6) 1 d D U P A 1
C1_3 C 0.3632(8) 0.6179(6) 0.3965(6) 0.0365(14) Uani 0.500(6) 1 d D U P A 1
C2_3 C 0.4338(7) 0.6523(7) 0.3793(7) 0.0437(18) Uani 0.500(6) 1 d D U P A 1
F1_3 F 0.4368(7) 0.6323(7) 0.3115(5) 0.045(2) Uani 0.500(6) 1 d D U P A 1
F2_3 F 0.5006(6) 0.6306(7) 0.3913(6) 0.051(2) Uani 0.500(6) 1 d D U P A 1
F3_3 F 0.4291(8) 0.7218(6) 0.4115(7) 0.059(3) Uani 0.500(6) 1 d D U P A 1
C3_3 C 0.3716(8) 0.6266(7) 0.4704(6) 0.0414(18) Uani 0.500(6) 1 d D U P A 1
F4_3 F 0.3065(8) 0.6109(8) 0.4935(9) 0.045(3) Uani 0.500(6) 1 d D U P A 1
F5_3 F 0.3903(9) 0.6926(6) 0.5163(6) 0.059(3) Uani 0.500(6) 1 d D U P A 1
F6_3 F 0.4280(7) 0.5866(7) 0.4763(6) 0.060(2) Uani 0.500(6) 1 d D U P A 1
C4_3 C 0.3598(8) 0.5369(7) 0.3448(7) 0.0475(19) Uani 0.500(6) 1 d D U P A 1
F7_3 F 0.3038(9) 0.5068(9) 0.3641(9) 0.056(3) Uani 0.500(6) 1 d D U P A 1
F8_3 F 0.4271(7) 0.5074(7) 0.3370(7) 0.068(3) Uani 0.500(6) 1 d D U P A 1
F9_3 F 0.3387(8) 0.5274(6) 0.2816(5) 0.057(3) Uani 0.500(6) 1 d D U P A 1
O1_4 O 0.2597(16) 0.6375(14) 0.2642(9) 0.0687(16) Uani 0.492(7) 1 d D U P A 1
C1_4 C 0.2602(8) 0.6346(7) 0.1999(7) 0.0702(13) Uani 0.492(7) 1 d D U P A 1
C2_4 C 0.1811(9) 0.6048(8) 0.1626(7) 0.0705(16) Uani 0.492(7) 1 d D U P A 1
F1_4 F 0.1751(9) 0.5358(7) 0.1449(6) 0.075(2) Uani 0.492(7) 1 d D U P A 1
F2_4 F 0.1700(9) 0.6087(8) 0.1038(5) 0.074(2) Uani 0.492(7) 1 d D U P A 1
F3_4 F 0.1221(8) 0.6360(9) 0.2036(6) 0.074(2) Uani 0.492(7) 1 d D U P A 1
C3_4 C 0.2786(9) 0.7069(8) 0.2028(7) 0.0728(15) Uani 0.492(7) 1 d D U P A 1
F4_4 F 0.3345(9) 0.7404(8) 0.2493(7) 0.077(2) Uani 0.492(7) 1 d D U P A 1
F5_4 F 0.2153(9) 0.7468(8) 0.2223(7) 0.081(2) Uani 0.492(7) 1 d D U P A 1
F6_4 F 0.2982(9) 0.6985(8) 0.1398(6) 0.0754(19) Uani 0.492(7) 1 d D U P A 1
C4_4 C 0.3268(9) 0.5829(8) 0.1616(7) 0.0738(16) Uani 0.492(7) 1 d D U P A 1
F7_4 F 0.3974(9) 0.6126(10) 0.1848(7) 0.078(3) Uani 0.492(7) 1 d D U P A 1
F8_4 F 0.3206(10) 0.5628(8) 0.0936(5) 0.077(2) Uani 0.492(7) 1 d D U P A 1
F9_4 F 0.3268(10) 0.5242(7) 0.1686(7) 0.079(2) Uani 0.492(7) 1 d D U P A 1
O1_5 O 0.7126(4) 0.2412(2) 0.1220(3) 0.0354(14) Uani 1 1 d D U . B 1
C1_5 C 0.7208(4) 0.1737(3) 0.0741(3) 0.0331(16) Uani 1 1 d D U . B 1
C2_5 C 0.7851(5) 0.1385(4) 0.0985(4) 0.0432(19) Uani 1 1 d D U . B 1
F1_5 F 0.7592(4) 0.1247(2) 0.1480(3) 0.0552(14) Uani 1 1 d D U . B 1
F2_5 F 0.8095(4) 0.0795(3) 0.0461(3) 0.0640(17) Uani 1 1 d D U . B 1
F3_5 F 0.8468(3) 0.1830(3) 0.1233(3) 0.0516(13) Uani 1 1 d D U . B 1
C3_5 C 0.7414(5) 0.1683(4) 0.0032(3) 0.0430(19) Uani 1 1 d D U . B 1
F4_5 F 0.7028(4) 0.2154(3) -0.0085(3) 0.0611(16) Uani 1 1 d D U . B 1
F5_5 F 0.8174(3) 0.1841(3) 0.0011(3) 0.0571(15) Uani 1 1 d D U . B 1
F6_5 F 0.7272(5) 0.1051(3) -0.0486(3) 0.074(2) Uani 1 1 d D U . B 1
C4_5 C 0.6420(5) 0.1341(4) 0.0679(4) 0.049(2) Uani 1 1 d D U . B 1
F7_5 F 0.5893(4) 0.1491(4) 0.0309(3) 0.0726(19) Uani 1 1 d D U . B 1
F8_5 F 0.6502(4) 0.0633(3) 0.0343(3) 0.0684(19) Uani 1 1 d D U . B 1
F9_5 F 0.6119(4) 0.1506(3) 0.1285(3) 0.0590(16) Uani 1 1 d D U . B 1
O1_6 O 0.6783(6) 0.3852(7) 0.2045(8) 0.0354(16) Uani 0.658(6) 1 d D U P B 1
C1_6 C 0.6063(6) 0.4034(5) 0.1959(5) 0.0400(12) Uani 0.658(6) 1 d D U P B 1
C2_6 C 0.6083(6) 0.4842(5) 0.2218(6) 0.0445(15) Uani 0.658(6) 1 d D U P B 1
F1_6 F 0.6440(5) 0.5000(4) 0.1770(5) 0.0512(17) Uani 0.658(6) 1 d D U P B 1
F2_6 F 0.5371(6) 0.5122(7) 0.2359(6) 0.053(2) Uani 0.658(6) 1 d D U P B 1
F3_6 F 0.6474(5) 0.5180(4) 0.2821(5) 0.0512(19) Uani 0.658(6) 1 d D U P B 1
C3_6 C 0.5471(6) 0.3851(5) 0.2400(6) 0.0466(15) Uani 0.658(6) 1 d D U P B 1
F4_6 F 0.5616(5) 0.3217(4) 0.2346(6) 0.056(2) Uani 0.658(6) 1 d D U P B 1
F5_6 F 0.5570(5) 0.4306(4) 0.3077(4) 0.0545(19) Uani 0.658(6) 1 d D U P B 1
F6_6 F 0.4738(5) 0.3871(5) 0.2228(5) 0.0539(19) Uani 0.658(6) 1 d D U P B 1
C4_6 C 0.5782(7) 0.3672(6) 0.1194(6) 0.0542(16) Uani 0.658(6) 1 d D U P B 1
F7_6 F 0.5535(7) 0.3004(5) 0.0991(6) 0.069(2) Uani 0.658(6) 1 d D U P B 1
F8_6 F 0.5179(5) 0.3997(6) 0.1082(6) 0.068(2) Uani 0.658(6) 1 d D U P B 1
F9_6 F 0.6371(6) 0.3646(5) 0.0781(5) 0.061(2) Uani 0.658(6) 1 d D U P B 1
O1_7 O 0.8061(3) 0.3338(3) 0.2404(2) 0.0344(13) Uani 1 1 d D U . C 1
C1_7 C 0.8104(4) 0.3427(4) 0.3069(3) 0.0360(17) Uani 1 1 d D U . C 1
C2_7 C 0.7737(5) 0.2793(4) 0.3124(4) 0.0437(19) Uani 1 1 d D U . C 1
F1_7 F 0.8184(4) 0.2234(3) 0.2830(3) 0.0595(16) Uani 1 1 d D U . C 1
F2_7 F 0.7601(4) 0.2919(3) 0.3776(2) 0.0639(17) Uani 1 1 d D U . C 1
F3_7 F 0.7063(3) 0.2600(3) 0.2767(3) 0.0591(15) Uani 1 1 d D U . C 1
C3_7 C 0.7676(5) 0.4109(4) 0.3572(4) 0.047(2) Uani 1 1 d D U . C 1
F4_7 F 0.7815(4) 0.4634(3) 0.3416(3) 0.0613(17) Uani 1 1 d D U . C 1
F5_7 F 0.6906(4) 0.3997(3) 0.3542(3) 0.0676(17) Uani 1 1 d D U . C 1
F6_7 F 0.7912(4) 0.4336(3) 0.4230(2) 0.0620(17) Uani 1 1 d D U . C 1
C4_7 C 0.8967(5) 0.3509(4) 0.3292(4) 0.048(2) Uani 1 1 d D U . C 1
F7_7 F 0.9240(4) 0.4146(3) 0.3418(3) 0.0665(18) Uani 1 1 d D U . C 1
F8_7 F 0.9083(4) 0.3433(4) 0.3871(3) 0.0679(18) Uani 1 1 d D U . C 1
F9_7 F 0.9396(3) 0.3022(3) 0.2792(3) 0.0575(15) Uani 1 1 d D U . C 1
O1_8 O 0.8093(3) 0.3419(3) 0.1149(3) 0.0294(12) Uani 1 1 d D U . D 1
C1_8 C 0.8695(4) 0.3809(3) 0.1093(3) 0.0267(14) Uani 1 1 d D U . D 1
C2_8 C 0.8686(4) 0.3700(4) 0.0338(3) 0.0354(17) Uani 1 1 d D U . D 1
F1_8 F 0.8965(4) 0.3075(3) -0.0097(2) 0.0558(16) Uani 1 1 d D U . D 1
F2_8 F 0.9131(4) 0.4191(3) 0.0269(3) 0.0546(15) Uani 1 1 d D U . D 1
F3_8 F 0.7974(3) 0.3726(3) 0.0124(3) 0.0587(16) Uani 1 1 d D U . D 1
C3_8 C 0.8594(4) 0.4612(4) 0.1600(3) 0.0297(15) Uani 1 1 d D U . D 1
F4_8 F 0.8381(3) 0.4701(2) 0.2224(2) 0.0415(12) Uani 1 1 d D U . D 1
F5_8 F 0.8014(3) 0.4865(3) 0.1367(3) 0.0486(13) Uani 1 1 d D U . D 1
F6_8 F 0.9221(3) 0.4996(3) 0.1674(3) 0.0523(14) Uani 1 1 d D U . D 1
C4_8 C 0.9477(4) 0.3567(4) 0.1255(3) 0.0319(16) Uani 1 1 d D U . D 1
F7_8 F 0.9581(3) 0.3820(3) 0.1943(2) 0.0421(12) Uani 1 1 d D U . D 1
F8_8 F 1.0093(3) 0.3786(3) 0.1032(3) 0.0516(14) Uani 1 1 d D U . D 1
F9_8 F 0.9496(3) 0.2871(3) 0.0970(3) 0.0508(14) Uani 1 1 d D U . D 1
O1_9 O 0.1634(16) 0.6229(18) 0.3301(19) 0.035(3) Uani 0.133(5) 1 d D U P A 2
C1_9 C 0.0972(14) 0.6025(11) 0.3513(12) 0.040(2) Uani 0.133(5) 1 d D U P A 2
C2_9 C 0.0814(16) 0.5241(12) 0.2979(14) 0.049(3) Uani 0.133(5) 1 d D U P A 2
F1_9 F 0.067(3) 0.523(2) 0.2365(16) 0.053(4) Uani 0.133(5) 1 d D U P A 2
F2_9 F 0.0205(19) 0.4955(17) 0.314(2) 0.054(4) Uani 0.133(5) 1 d D U P A 2
F3_9 F 0.1428(19) 0.4844(15) 0.290(2) 0.052(4) Uani 0.133(5) 1 d D U P A 2
C3_9 C 0.1071(16) 0.6119(15) 0.4257(13) 0.043(2) Uani 0.133(5) 1 d D U P A 2
F4_9 F 0.143(2) 0.6728(17) 0.4679(16) 0.044(4) Uani 0.133(5) 1 d D U P A 2
F5_9 F 0.147(3) 0.560(2) 0.428(3) 0.048(4) Uani 0.133(5) 1 d D U P A 2
F6_9 F 0.0384(17) 0.612(2) 0.4552(18) 0.047(4) Uani 0.133(5) 1 d D U P A 2
C4_9 C 0.0295(14) 0.6480(13) 0.3484(13) 0.043(2) Uani 0.133(5) 1 d D U P A 2
F7_9 F 0.031(2) 0.7124(13) 0.4017(15) 0.048(4) Uani 0.133(5) 1 d D U P A 2
F8_9 F -0.0398(15) 0.6208(19) 0.351(2) 0.052(4) Uani 0.133(5) 1 d D U P A 2
F9_9 F 0.033(2) 0.657(2) 0.2920(15) 0.050(4) Uani 0.133(5) 1 d D U P A 2
O1_11 O 0.2895(7) 0.6388(9) 0.3913(11) 0.035(2) Uani 0.500(6) 1 d D U P A 2
C1_11 C 0.3628(8) 0.6294(6) 0.4063(6) 0.0386(14) Uani 0.500(6) 1 d D U P A 2
C2_11 C 0.3834(8) 0.5504(7) 0.3643(7) 0.0509(19) Uani 0.500(6) 1 d D U P A 2
F1_11 F 0.3934(9) 0.5347(7) 0.2992(6) 0.073(3) Uani 0.500(6) 1 d D U P A 2
F2_11 F 0.4458(7) 0.5361(7) 0.3911(7) 0.070(3) Uani 0.500(6) 1 d D U P A 2
F3_11 F 0.3281(9) 0.5068(9) 0.3645(11) 0.066(3) Uani 0.500(6) 1 d D U P A 2
C3_11 C 0.3623(8) 0.6473(7) 0.4840(6) 0.0412(17) Uani 0.500(6) 1 d D U P A 2
F4_11 F 0.3298(9) 0.7086(5) 0.5224(6) 0.064(3) Uani 0.500(6) 1 d D U P A 2
F5_11 F 0.3235(8) 0.5978(8) 0.4924(10) 0.044(3) Uani 0.500(6) 1 d D U P A 2
F6_11 F 0.4326(6) 0.6531(7) 0.5113(5) 0.055(2) Uani 0.500(6) 1 d D U P A 2
C4_11 C 0.4211(8) 0.6795(8) 0.3969(7) 0.0466(18) Uani 0.500(6) 1 d D U P A 2
F7_11 F 0.4083(8) 0.7474(6) 0.4431(6) 0.060(3) Uani 0.500(6) 1 d D U P A 2
F8_11 F 0.4943(6) 0.6753(8) 0.4138(7) 0.062(3) Uani 0.500(6) 1 d D U P A 2
F9_11 F 0.4178(7) 0.6764(8) 0.3346(6) 0.060(3) Uani 0.500(6) 1 d D U P A 2
O1_13 O 0.2261(14) 0.7576(7) 0.3968(10) 0.055(3) Uani 0.410(7) 1 d D U P A 2
C1_13 C 0.2096(9) 0.8269(7) 0.4291(7) 0.0535(17) Uani 0.410(7) 1 d D U P A 2
C2_13 C 0.1227(9) 0.8297(8) 0.4095(9) 0.065(2) Uani 0.410(7) 1 d D U P A 2
F1_13 F 0.0805(12) 0.8026(8) 0.4434(10) 0.065(3) Uani 0.410(7) 1 d D U P A 2
F2_13 F 0.0984(10) 0.8934(7) 0.4249(9) 0.069(3) Uani 0.410(7) 1 d D U P A 2
F3_13 F 0.1074(10) 0.7886(8) 0.3419(7) 0.075(3) Uani 0.410(7) 1 d D U P A 2
C3_13 C 0.2605(10) 0.8701(7) 0.4038(8) 0.063(2) Uani 0.410(7) 1 d D U P A 2
F4_13 F 0.3374(9) 0.8605(8) 0.4028(10) 0.066(3) Uani 0.410(7) 1 d D U P A 2
F5_13 F 0.2396(12) 0.8595(8) 0.3406(7) 0.071(3) Uani 0.410(7) 1 d D U P A 2
F6_13 F 0.2522(11) 0.9395(5) 0.4432(8) 0.064(3) Uani 0.410(7) 1 d D U P A 2
C4_13 C 0.2203(10) 0.8550(8) 0.5079(7) 0.063(2) Uani 0.410(7) 1 d D U P A 2
F7_13 F 0.2943(9) 0.8750(10) 0.5265(8) 0.078(3) Uani 0.410(7) 1 d D U P A 2
F8_13 F 0.1762(11) 0.9122(8) 0.5416(8) 0.076(3) Uani 0.410(7) 1 d D U P A 2
F9_13 F 0.2021(11) 0.8108(9) 0.5333(9) 0.070(3) Uani 0.410(7) 1 d D U P A 2
O1_12 O 0.6734(17) 0.382(2) 0.200(2) 0.045(3) Uani 0.212(6) 1 d D U P B 2
C1_12 C 0.6059(12) 0.4021(10) 0.1835(10) 0.0481(17) Uani 0.212(6) 1 d D U P B 2
C2_12 C 0.6096(13) 0.4024(11) 0.1121(11) 0.0516(19) Uani 0.212(6) 1 d D U P B 2
F1_12 F 0.639(2) 0.3411(12) 0.0659(15) 0.056(3) Uani 0.212(6) 1 d D U P B 2
F2_12 F 0.5391(13) 0.4072(16) 0.0882(16) 0.058(3) Uani 0.212(6) 1 d D U P B 2
F3_12 F 0.6483(13) 0.4598(11) 0.1197(14) 0.055(3) Uani 0.212(6) 1 d D U P B 2
C3_12 C 0.5923(14) 0.4786(11) 0.2407(11) 0.052(2) Uani 0.212(6) 1 d D U P B 2
F4_12 F 0.5778(14) 0.4781(12) 0.3006(11) 0.055(3) Uani 0.212(6) 1 d D U P B 2
F5_12 F 0.6582(15) 0.5168(14) 0.2518(15) 0.057(3) Uani 0.212(6) 1 d D U P B 2
F6_12 F 0.539(2) 0.509(2) 0.2204(19) 0.056(3) Uani 0.212(6) 1 d D U P B 2
C4_12 C 0.5369(12) 0.3522(11) 0.1789(12) 0.053(2) Uani 0.212(6) 1 d D U P B 2
F7_12 F 0.5410(17) 0.3374(16) 0.2313(14) 0.056(3) Uani 0.212(6) 1 d D U P B 2
F8_12 F 0.4687(12) 0.3794(14) 0.1765(16) 0.060(3) Uani 0.212(6) 1 d D U P B 2
F9_12 F 0.5403(18) 0.2924(12) 0.1187(13) 0.054(4) Uani 0.212(6) 1 d D U P B 2
O1_14 O 0.6685(17) 0.378(2) 0.163(2) 0.050(2) Uani 0.129(4) 1 d D U P B 3
C1_14 C 0.6016(15) 0.3964(11) 0.1416(12) 0.0510(18) Uani 0.129(4) 1 d D U P B 3
C2_14 C 0.6114(16) 0.3897(14) 0.0680(13) 0.055(2) Uani 0.129(4) 1 d D U P B 3
F1_14 F 0.622(2) 0.3241(14) 0.0184(17) 0.060(4) Uani 0.129(4) 1 d D U P B 3
F2_14 F 0.5519(18) 0.414(2) 0.047(2) 0.059(4) Uani 0.129(4) 1 d D U P B 3
F3_14 F 0.6733(17) 0.4267(18) 0.0648(19) 0.055(4) Uani 0.129(4) 1 d D U P B 3
C3_14 C 0.5846(16) 0.4738(12) 0.1942(14) 0.053(2) Uani 0.129(4) 1 d D U P B 3
F4_14 F 0.613(2) 0.4900(19) 0.2571(15) 0.054(3) Uani 0.129(4) 1 d D U P B 3
F5_14 F 0.615(2) 0.5196(17) 0.175(2) 0.057(3) Uani 0.129(4) 1 d D U P B 3
F6_14 F 0.5079(16) 0.484(2) 0.201(2) 0.057(4) Uani 0.129(4) 1 d D U P B 3
C4_14 C 0.5365(15) 0.3473(13) 0.1453(15) 0.054(2) Uani 0.129(4) 1 d D U P B 3
F7_14 F 0.488(2) 0.380(2) 0.1974(19) 0.055(4) Uani 0.129(4) 1 d D U P B 3
F8_14 F 0.495(2) 0.3177(19) 0.0871(16) 0.057(4) Uani 0.129(4) 1 d D U P B 3
F9_14 F 0.566(2) 0.2964(17) 0.157(2) 0.057(3) Uani 0.129(4) 1 d D U P B 3
C1_15 C 0.5283(4) 0.8745(4) 0.7033(4) 0.0303(16) Uani 1 1 d D U . E 1
C2_15 C 0.5510(4) 0.8781(4) 0.6423(3) 0.0295(17) Uani 1 1 d D U . E 1
C3_15 C 0.6003(4) 0.9385(3) 0.6629(3) 0.0256(15) Uani 1 1 d D U . E 1
C4_15 C 0.6086(4) 0.9721(3) 0.7365(3) 0.0240(15) Uani 1 1 d D U . E 1
C5_15 C 0.5643(4) 0.9309(4) 0.7610(3) 0.0282(16) Uani 1 1 d D U . E 1
C6_15 C 0.5512(6) 0.9530(5) 0.8366(4) 0.043(2) Uani 1 1 d D U . E 1
H6A_15 H 0.505913 0.983443 0.852379 0.065 Uiso 1 1 calc R U . E 1
H6B_15 H 0.597352 0.978786 0.863603 0.065 Uiso 1 1 calc R U . E 1
H6C_15 H 0.541949 0.911123 0.843080 0.065 Uiso 1 1 calc R U . E 1
C7_15 C 0.6512(5) 1.0386(4) 0.7822(4) 0.0345(19) Uani 1 1 d D U . E 1
H7A_15 H 0.669961 1.060973 0.754408 0.052 Uiso 1 1 calc R U . E 1
H7B_15 H 0.695547 1.028137 0.804238 0.052 Uiso 1 1 calc R U . E 1
H7C_15 H 0.616141 1.070445 0.818065 0.052 Uiso 1 1 calc R U . E 1
C8_15 C 0.6325(5) 0.9643(4) 0.6143(4) 0.0333(19) Uani 1 1 d D U . E 1
H8A_15 H 0.677532 0.936141 0.590217 0.050 Uiso 1 1 calc R U . E 1
H8B_15 H 0.648713 1.013846 0.640834 0.050 Uiso 1 1 calc R U . E 1
H8C_15 H 0.592401 0.959655 0.580143 0.050 Uiso 1 1 calc R U . E 1
C9_15 C 0.5194(5) 0.8335(4) 0.5701(4) 0.037(2) Uani 1 1 d D U . E 1
H9A_15 H 0.554850 0.836488 0.536311 0.056 Uiso 1 1 calc R U . E 1
H9B_15 H 0.468080 0.850465 0.565567 0.056 Uiso 1 1 calc R U . E 1
H9C_15 H 0.514512 0.784413 0.561475 0.056 Uiso 1 1 calc R U . E 1
C10_15 C 0.4715(5) 0.8214(5) 0.7060(6) 0.048(2) Uani 1 1 d D U . E 1
H10A_15 H 0.465820 0.781085 0.659677 0.071 Uiso 1 1 calc R U . E 1
H10B_15 H 0.420766 0.843318 0.721418 0.071 Uiso 1 1 calc R U . E 1
H10C_15 H 0.490849 0.805272 0.738722 0.071 Uiso 1 1 calc R U . E 1
C1_16 C 0.7406(4) 0.7279(3) 0.8113(3) 0.0231(13) Uani 1 1 d D U . F 1
C2_16 C 0.6927(4) 0.7876(3) 0.8452(3) 0.0198(14) Uani 1 1 d D U . F 1
C3_16 C 0.7425(4) 0.8479(3) 0.8799(3) 0.0228(14) Uani 1 1 d D U . F 1
C4_16 C 0.8207(4) 0.8260(4) 0.8674(3) 0.0260(15) Uani 1 1 d D U . F 1
C5_16 C 0.8191(4) 0.7522(4) 0.8257(3) 0.0252(15) Uani 1 1 d D U . F 1
C6_16 C 0.8887(5) 0.7062(5) 0.8044(5) 0.042(2) Uani 1 1 d D U . F 1
H6A_16 H 0.878072 0.664957 0.759501 0.062 Uiso 1 1 calc R U . F 1
H6B_16 H 0.899961 0.690660 0.839471 0.062 Uiso 1 1 calc R U . F 1
H6C_16 H 0.933622 0.732664 0.800231 0.062 Uiso 1 1 calc R U . F 1
C7_16 C 0.8910(5) 0.8718(5) 0.8999(4) 0.044(2) Uani 1 1 d D U . F 1
H7A_16 H 0.931932 0.859838 0.865132 0.067 Uiso 1 1 calc R U . F 1
H7B_16 H 0.909760 0.864316 0.938626 0.067 Uiso 1 1 calc R U . F 1
H7C_16 H 0.877300 0.921324 0.917097 0.067 Uiso 1 1 calc R U . F 1
C8_16 C 0.7179(6) 0.9220(4) 0.9240(4) 0.036(2) Uani 1 1 d D U . F 1
H8A_16 H 0.730441 0.950401 0.900439 0.055 Uiso 1 1 calc R U . F 1
H8B_16 H 0.745504 0.941514 0.968812 0.055 Uiso 1 1 calc R U . F 1
H8C_16 H 0.661694 0.922587 0.931555 0.055 Uiso 1 1 calc R U . F 1
C9_16 C 0.6058(4) 0.7848(4) 0.8470(4) 0.0315(17) Uani 1 1 d D U . F 1
H9A_16 H 0.584656 0.768817 0.799974 0.047 Uiso 1 1 calc R U . F 1
H9B_16 H 0.586537 0.831889 0.877626 0.047 Uiso 1 1 calc R U . F 1
H9C_16 H 0.589332 0.751982 0.864512 0.047 Uiso 1 1 calc R U . F 1
C10_16 C 0.7128(5) 0.6520(3) 0.7744(4) 0.0285(17) Uani 1 1 d D U . F 1
H10A_16 H 0.662121 0.649145 0.752244 0.043 Uiso 1 1 calc R U . F 1
H10B_16 H 0.707647 0.633694 0.808148 0.043 Uiso 1 1 calc R U . F 1
H10C_16 H 0.750465 0.624030 0.739008 0.043 Uiso 1 1 calc R U . F 1
C1_17 C 0.9586(4) 0.8649(4) 0.6451(3) 0.0306(17) Uani 1 1 d D U . G 1
C2_17 C 0.9579(4) 0.8942(4) 0.7185(3) 0.0262(16) Uani 1 1 d D U . G 1
C3_17 C 0.9120(4) 0.9551(4) 0.7450(3) 0.0281(16) Uani 1 1 d D U . G 1
C4_17 C 0.8836(5) 0.9631(4) 0.6876(4) 0.0323(17) Uani 1 1 d D U . G 1
C5_17 C 0.9128(5) 0.9069(4) 0.6258(4) 0.0363(18) Uani 1 1 d D U . G 1
C6_17 C 0.9026(6) 0.8979(7) 0.5536(5) 0.065(4) Uani 1 1 d D U . G 1
H6A_17 H 0.943860 0.924372 0.544149 0.098 Uiso 1 1 calc R U . G 1
H6B_17 H 0.851776 0.915698 0.549227 0.098 Uiso 1 1 calc R U . G 1
H6C_17 H 0.905637 0.847890 0.520281 0.098 Uiso 1 1 calc R U . G 1
C7_17 C 0.8367(6) 1.0214(5) 0.6897(7) 0.059(3) Uani 1 1 d D U . G 1
H7A_17 H 0.868613 1.050398 0.675061 0.089 Uiso 1 1 calc R U . G 1
H7B_17 H 0.818685 1.050486 0.737215 0.089 Uiso 1 1 calc R U . G 1
H7C_17 H 0.791600 1.002054 0.658337 0.089 Uiso 1 1 calc R U . G 1
C8_17 C 0.8978(6) 1.0050(4) 0.8198(4) 0.038(2) Uani 1 1 d D U . G 1
H8A_17 H 0.876272 1.048666 0.823409 0.056 Uiso 1 1 calc R U . G 1
H8B_17 H 0.947034 1.015511 0.845941 0.056 Uiso 1 1 calc R U . G 1
H8C_17 H 0.860840 0.983320 0.838887 0.056 Uiso 1 1 calc R U . G 1
C9_17 C 1.0042(5) 0.8673(4) 0.7608(4) 0.0347(19) Uani 1 1 d D U . G 1
H9A_17 H 0.977583 0.825870 0.759419 0.052 Uiso 1 1 calc R U . G 1
H9B_17 H 1.008653 0.904282 0.809028 0.052 Uiso 1 1 calc R U . G 1
H9C_17 H 1.056343 0.854412 0.741251 0.052 Uiso 1 1 calc R U . G 1
C10_17 C 1.0075(5) 0.8033(5) 0.5976(5) 0.046(2) Uani 1 1 d D U . G 1
H10A_17 H 0.985969 0.782750 0.550273 0.070 Uiso 1 1 calc R U . G 1
H10B_17 H 1.007132 0.767682 0.614057 0.070 Uiso 1 1 calc R U . G 1
H10C_17 H 1.061121 0.819749 0.597778 0.070 Uiso 1 1 calc R U . G 1
C1_18 C 1.1107(4) 0.0369(3) -0.2294(3) 0.0278(16) Uani 1 1 d D U . H 1
C2_18 C 1.1058(4) 0.0685(3) -0.1562(3) 0.0241(15) Uani 1 1 d D U . H 1
C3_18 C 1.0578(4) 0.1280(3) -0.1351(3) 0.0269(16) Uani 1 1 d D U . H 1
C4_18 C 1.0330(5) 0.1333(4) -0.1947(4) 0.0334(17) Uani 1 1 d D U . H 1
C5_18 C 1.0653(5) 0.0765(4) -0.2534(3) 0.0300(17) Uani 1 1 d D U . H 1
C6_18 C 1.0509(6) 0.0562(5) -0.3279(4) 0.047(2) Uani 1 1 d D U . H 1
H6A_18 H 1.100691 0.052274 -0.351133 0.070 Uiso 1 1 calc R U . H 1
H6B_18 H 1.019471 0.092115 -0.331757 0.070 Uiso 1 1 calc R U . H 1
H6C_18 H 1.022915 0.010719 -0.350028 0.070 Uiso 1 1 calc R U . H 1
C7_18 C 0.9776(5) 0.1857(5) -0.1972(5) 0.046(2) Uani 1 1 d D U . H 1
H7A_18 H 0.994141 0.198822 -0.232933 0.070 Uiso 1 1 calc R U . H 1
H7B_18 H 0.977408 0.227795 -0.151900 0.070 Uiso 1 1 calc R U . H 1
H7C_18 H 0.925080 0.164708 -0.208414 0.070 Uiso 1 1 calc R U . H 1
C8_18 C 1.0291(6) 0.1720(5) -0.0621(4) 0.042(2) Uani 1 1 d D U . H 1
H8A_18 H 1.017365 0.219407 -0.055335 0.063 Uiso 1 1 calc R U . H 1
H8B_18 H 1.069476 0.175133 -0.028653 0.063 Uiso 1 1 calc R U . H 1
H8C_18 H 0.981917 0.150049 -0.054852 0.063 Uiso 1 1 calc R U . H 1
C9_18 C 1.1394(5) 0.0414(4) -0.1089(4) 0.0333(19) Uani 1 1 d D U . H 1
H9A_18 H 1.168279 -0.001590 -0.136575 0.050 Uiso 1 1 calc R U . H 1
H9B_18 H 1.097143 0.031051 -0.084676 0.050 Uiso 1 1 calc R U . H 1
H9C_18 H 1.174659 0.077273 -0.074874 0.050 Uiso 1 1 calc R U . H 1
C10_18 C 1.1507(6) -0.0314(4) -0.2774(4) 0.040(2) Uani 1 1 d D U . H 1
H10A_18 H 1.116121 -0.059964 -0.316819 0.060 Uiso 1 1 calc R U . H 1
H10B_18 H 1.162617 -0.057683 -0.251704 0.060 Uiso 1 1 calc R U . H 1
H10C_18 H 1.199086 -0.020461 -0.294505 0.060 Uiso 1 1 calc R U . H 1
C1_19 C 1.1943(4) 0.2167(3) -0.3435(3) 0.0236(15) Uani 1 1 d D U . I 1
C2_19 C 1.2454(5) 0.1585(3) -0.3756(3) 0.0292(16) Uani 1 1 d D U . I 1
C3_19 C 1.3221(4) 0.1851(4) -0.3611(3) 0.0339(17) Uani 1 1 d D U . I 1
C4_19 C 1.3205(4) 0.2594(4) -0.3195(4) 0.0321(16) Uani 1 1 d D U . I 1
C5_19 C 1.2412(4) 0.2782(3) -0.3095(3) 0.0230(14) Uani 1 1 d D U . I 1
C6_19 C 1.2126(5) 0.3525(4) -0.2735(4) 0.036(2) Uani 1 1 d D U . I 1
H6A_19 H 1.225275 0.376529 -0.301331 0.054 Uiso 1 1 calc R U . I 1
H6B_19 H 1.237743 0.377673 -0.227658 0.054 Uiso 1 1 calc R U . I 1
H6C_19 H 1.156035 0.351795 -0.267959 0.054 Uiso 1 1 calc R U . I 1
C7_19 C 1.3897(5) 0.3084(5) -0.2948(5) 0.048(2) Uani 1 1 d D U . I 1
H7A_19 H 1.423904 0.294714 -0.266938 0.072 Uiso 1 1 calc R U . I 1
H7B_19 H 1.372313 0.356656 -0.266288 0.072 Uiso 1 1 calc R U . I 1
H7C_19 H 1.418155 0.305808 -0.334893 0.072 Uiso 1 1 calc R U . I 1
C8_19 C 1.3942(6) 0.1421(6) -0.3913(5) 0.059(3) Uani 1 1 d D U . I 1
H8A_19 H 1.389454 0.117272 -0.442058 0.089 Uiso 1 1 calc R U . I 1
H8B_19 H 1.399679 0.107686 -0.373552 0.089 Uiso 1 1 calc R U . I 1
H8C_19 H 1.440168 0.173436 -0.377751 0.089 Uiso 1 1 calc R U . I 1
C9_19 C 1.2221(6) 0.0829(3) -0.4215(4) 0.043(2) Uani 1 1 d D U . I 1
H9A_19 H 1.165663 0.079369 -0.429640 0.064 Uiso 1 1 calc R U . I 1
H9B_19 H 1.236441 0.054304 -0.398711 0.064 Uiso 1 1 calc R U . I 1
H9C_19 H 1.248914 0.065707 -0.465936 0.064 Uiso 1 1 calc R U . I 1
C10_19 C 1.1071(4) 0.2145(4) -0.3481(4) 0.0318(18) Uani 1 1 d D U . I 1
H10A_19 H 1.090594 0.224324 -0.386031 0.048 Uiso 1 1 calc R U . I 1
H10B_19 H 1.086029 0.250077 -0.304195 0.048 Uiso 1 1 calc R U . I 1
H10C_19 H 1.087751 0.167715 -0.357144 0.048 Uiso 1 1 calc R U . I 1
C1_20 C 1.4169(4) 0.0562(4) -0.2405(3) 0.0308(16) Uani 1 1 d D U . J 1
C2_20 C 1.3864(4) 0.0470(4) -0.1839(4) 0.0307(17) Uani 1 1 d D U . J 1
C3_20 C 1.4163(4) 0.1024(4) -0.1211(4) 0.0333(17) Uani 1 1 d D U . J 1
C4_20 C 1.4641(5) 0.1469(4) -0.1375(4) 0.0361(18) Uani 1 1 d D U . J 1
C5_20 C 1.4638(5) 0.1179(4) -0.2115(4) 0.0336(17) Uani 1 1 d D U . J 1
C6_20 C 1.5095(6) 0.1474(5) -0.2512(5) 0.049(3) Uani 1 1 d D U . J 1
H6A_20 H 1.510317 0.112635 -0.300440 0.074 Uiso 1 1 calc R U . J 1
H6B_20 H 1.562886 0.158301 -0.232842 0.074 Uiso 1 1 calc R U . J 1
H6C_20 H 1.485018 0.190448 -0.246423 0.074 Uiso 1 1 calc R U . J 1
C7_20 C 1.5156(6) 0.2067(5) -0.0894(5) 0.056(3) Uani 1 1 d D U . J 1
H7A_20 H 1.564481 0.188227 -0.081567 0.084 Uiso 1 1 calc R U . J 1
H7B_20 H 1.489406 0.233166 -0.044941 0.084 Uiso 1 1 calc R U . J 1
H7C_20 H 1.526801 0.237988 -0.110096 0.084 Uiso 1 1 calc R U . J 1
C8_20 C 1.4043(7) 0.1069(6) -0.0506(5) 0.059(3) Uani 1 1 d D U . J 1
H8A_20 H 1.352311 0.088432 -0.048759 0.089 Uiso 1 1 calc R U . J 1
H8B_20 H 1.409032 0.156210 -0.015067 0.089 Uiso 1 1 calc R U . J 1
H8C_20 H 1.443716 0.079117 -0.042079 0.089 Uiso 1 1 calc R U . J 1
C9_20 C 1.3393(5) -0.0158(5) -0.1904(6) 0.055(3) Uani 1 1 d D U . J 1
H9A_20 H 1.309835 -0.036200 -0.234331 0.082 Uiso 1 1 calc R U . J 1
H9B_20 H 1.303215 -0.000976 -0.151553 0.082 Uiso 1 1 calc R U . J 1
H9C_20 H 1.374381 -0.051181 -0.189627 0.082 Uiso 1 1 calc R U . J 1
C10_20 C 1.4018(6) 0.0071(5) -0.3161(4) 0.047(2) Uani 1 1 d D U . J 1
H10A_20 H 1.436430 0.019830 -0.344451 0.071 Uiso 1 1 calc R U . J 1
H10B_20 H 1.347530 0.010745 -0.327830 0.071 Uiso 1 1 calc R U . J 1
H10C_20 H 1.411734 -0.041429 -0.325233 0.071 Uiso 1 1 calc R U . J 1
O1_10 O 0.260(2) 0.639(2) 0.2637(14) 0.0690(16) Uani 0.286(6) 1 d D U P A 3
C1_10 C 0.2586(10) 0.6507(9) 0.2071(9) 0.0700(14) Uani 0.286(6) 1 d D U P A 3
C2_10 C 0.2983(12) 0.7221(10) 0.2233(9) 0.0711(15) Uani 0.286(6) 1 d D U P A 3
F1_10 F 0.2516(14) 0.7764(10) 0.2520(10) 0.076(2) Uani 0.286(6) 1 d D U P A 3
F2_10 F 0.3263(14) 0.7214(12) 0.1660(9) 0.072(2) Uani 0.286(6) 1 d D U P A 3
F3_10 F 0.3594(12) 0.7354(12) 0.2660(10) 0.066(2) Uani 0.286(6) 1 d D U P A 3
C3_10 C 0.3105(12) 0.5933(10) 0.1510(9) 0.0718(16) Uani 0.286(6) 1 d D U P A 3
F4_10 F 0.2925(16) 0.5321(10) 0.1496(10) 0.073(2) Uani 0.286(6) 1 d D U P A 3
F5_10 F 0.3856(12) 0.6115(16) 0.1664(12) 0.073(3) Uani 0.286(6) 1 d D U P A 3
F6_10 F 0.2925(15) 0.5875(13) 0.0886(9) 0.073(2) Uani 0.286(6) 1 d D U P A 3
C4_10 C 0.1752(11) 0.6426(11) 0.1775(10) 0.0720(16) Uani 0.286(6) 1 d D U P A 3
F7_10 F 0.1518(14) 0.5754(11) 0.1450(11) 0.075(2) Uani 0.286(6) 1 d D U P A 3
F8_10 F 0.1727(14) 0.6659(13) 0.1303(9) 0.075(2) Uani 0.286(6) 1 d D U P A 3
F9_10 F 0.1233(12) 0.6790(13) 0.2254(10) 0.075(3) Uani 0.286(6) 1 d D U P A 3
O1_21 O 0.271(2) 0.6732(16) 0.2707(10) 0.0708(16) Uani 0.221(4) 1 d D U P A 2
C1_21 C 0.2692(11) 0.6579(9) 0.2026(10) 0.0713(14) Uani 0.221(4) 1 d D U P A 2
C2_21 C 0.2140(13) 0.5945(11) 0.1611(10) 0.0727(16) Uani 0.221(4) 1 d D U P A 2
F1_21 F 0.1407(13) 0.6107(17) 0.1788(14) 0.075(2) Uani 0.221(4) 1 d D U P A 2
F2_21 F 0.2191(19) 0.5728(15) 0.0929(9) 0.075(2) Uani 0.221(4) 1 d D U P A 2
F3_21 F 0.2330(19) 0.5404(12) 0.1728(12) 0.075(2) Uani 0.221(4) 1 d D U P A 2
C3_21 C 0.3511(12) 0.6431(12) 0.1696(11) 0.0733(16) Uani 0.221(4) 1 d D U P A 2
F4_21 F 0.4062(14) 0.6871(14) 0.2105(11) 0.074(3) Uani 0.221(4) 1 d D U P A 2
F5_21 F 0.3707(17) 0.5783(12) 0.1571(14) 0.075(2) Uani 0.221(4) 1 d D U P A 2
F6_21 F 0.3501(17) 0.6493(15) 0.1108(10) 0.075(2) Uani 0.221(4) 1 d D U P A 2
C4_21 C 0.2408(13) 0.7270(11) 0.2032(11) 0.0733(15) Uani 0.221(4) 1 d D U P A 2
F7_21 F 0.3019(15) 0.7710(14) 0.2196(13) 0.073(2) Uani 0.221(4) 1 d D U P A 2
F8_21 F 0.2069(17) 0.7175(15) 0.1457(10) 0.076(2) Uani 0.221(4) 1 d D U P A 2
F9_21 F 0.1867(16) 0.7533(15) 0.2530(11) 0.074(3) Uani 0.221(4) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ga1 N3 76.2(2) . . ?
N4 Ga1 N1 75.6(2) . . ?
N3 Ga1 N1 74.7(2) . . ?
N4 Ga1 Al1 111.06(16) . . ?
N3 Ga1 Al1 165.80(15) . . ?
N1 Ga1 Al1 118.44(16) . . ?
N4 Ga1 Al3 111.14(18) . . ?
N3 Ga1 Al3 105.67(16) . . ?
N1 Ga1 Al3 173.26(17) . . ?
Al1 Ga1 Al3 60.59(7) . . ?
N4 Ga1 Al2 170.80(17) . . ?
N3 Ga1 Al2 110.72(16) . . ?
N1 Ga1 Al2 111.70(17) . . ?
Al1 Ga1 Al2 60.86(7) . . ?
Al3 Ga1 Al2 61.72(7) . . ?
N2 Ga2 N5 75.8(2) . . ?
N2 Ga2 N6 75.6(2) . . ?
N5 Ga2 N6 76.0(2) . . ?
N2 Ga2 Al6 105.92(17) . . ?
N5 Ga2 Al6 173.3(2) . . ?
N6 Ga2 Al6 110.8(2) . . ?
N2 Ga2 Al5 166.30(16) . . ?
N5 Ga2 Al5 116.62(18) . . ?
N6 Ga2 Al5 111.87(17) . . ?
Al6 Ga2 Al5 61.03(7) . . ?
N2 Ga2 Al4 110.28(18) . . ?
N5 Ga2 Al4 111.1(2) . . ?
N6 Ga2 Al4 171.49(19) . . ?
Al6 Ga2 Al4 62.19(7) . . ?
Al5 Ga2 Al4 61.07(7) . . ?
C2_16 Al1 C3_16 35.7(2) . . ?
C2_16 Al1 C1_16 35.4(2) . . ?
C3_16 Al1 C1_16 58.5(2) . . ?
C2_16 Al1 C4_16 58.4(2) . . ?
C3_16 Al1 C4_16 34.6(2) . . ?
C1_16 Al1 C4_16 57.8(2) . . ?
C2_16 Al1 C5_16 57.8(2) . . ?
C3_16 Al1 C5_16 57.1(2) . . ?
C1_16 Al1 C5_16 34.5(2) . . ?
C4_16 Al1 C5_16 34.0(2) . . ?
C2_16 Al1 Ga1 132.93(18) . . ?
C3_16 Al1 Ga1 167.97(19) . . ?
C1_16 Al1 Ga1 114.96(16) . . ?
C4_16 Al1 Ga1 153.17(19) . . ?
C5_16 Al1 Ga1 124.36(17) . . ?
C2_16 Al1 Al3 164.02(18) . . ?
C3_16 Al1 Al3 130.43(17) . . ?
C1_16 Al1 Al3 157.02(19) . . ?
C4_16 Al1 Al3 115.44(19) . . ?
C5_16 Al1 Al3 126.83(19) . . ?
Ga1 Al1 Al3 59.84(6) . . ?
C2_16 Al1 Al2 113.98(18) . . ?
C3_16 Al1 Al2 117.02(19) . . ?
C1_16 Al1 Al2 138.5(2) . . ?
C4_16 Al1 Al2 144.30(19) . . ?
C5_16 Al1 Al2 171.75(18) . . ?
Ga1 Al1 Al2 59.96(7) . . ?
Al3 Al1 Al2 61.16(8) . . ?
C5_15 Al2 C4_15 36.1(2) . . ?
C5_15 Al2 C3_15 59.2(2) . . ?
C4_15 Al2 C3_15 35.6(2) . . ?
C5_15 Al2 C2_15 58.7(2) . . ?
C4_15 Al2 C2_15 59.1(2) . . ?
C3_15 Al2 C2_15 35.2(2) . . ?
C5_15 Al2 C1_15 35.0(2) . . ?
C4_15 Al2 C1_15 58.9(2) . . ?
C3_15 Al2 C1_15 58.3(2) . . ?
C2_15 Al2 C1_15 34.8(2) . . ?
C5_15 Al2 Ga1 155.3(2) . . ?
C4_15 Al2 Ga1 165.69(19) . . ?
C3_15 Al2 Ga1 132.02(19) . . ?
C2_15 Al2 Ga1 115.55(19) . . ?
C1_15 Al2 Ga1 125.6(2) . . ?
C5_15 Al2 Al1 114.9(2) . . ?
C4_15 Al2 Al1 131.67(19) . . ?
C3_15 Al2 Al1 165.7(2) . . ?
C2_15 Al2 Al1 155.7(2) . . ?
C1_15 Al2 Al1 125.65(19) . . ?
Ga1 Al2 Al1 59.17(6) . . ?
C5_15 Al2 Al3 142.0(2) . . ?
C4_15 Al2 Al3 115.9(2) . . ?
C3_15 Al2 Al3 116.3(2) . . ?
C2_15 Al2 Al3 141.7(2) . . ?
C1_15 Al2 Al3 174.3(2) . . ?
Ga1 Al2 Al3 58.89(7) . . ?
Al1 Al2 Al3 59.09(8) . . ?
C3_17 Al3 C4_17 35.8(2) . . ?
C3_17 Al3 C2_17 35.6(2) . . ?
C4_17 Al3 C2_17 58.8(2) . . ?
C3_17 Al3 C5_17 58.8(2) . . ?
C4_17 Al3 C5_17 35.2(2) . . ?
C2_17 Al3 C5_17 57.8(2) . . ?
C3_17 Al3 C1_17 58.5(2) . . ?
C4_17 Al3 C1_17 57.9(3) . . ?
C2_17 Al3 C1_17 34.8(2) . . ?
C5_17 Al3 C1_17 34.0(2) . . ?
C3_17 Al3 Ga1 171.8(2) . . ?
C4_17 Al3 Ga1 151.0(2) . . ?
C2_17 Al3 Ga1 137.4(2) . . ?
C5_17 Al3 Ga1 124.0(2) . . ?
C1_17 Al3 Ga1 118.57(19) . . ?
C3_17 Al3 Al1 116.28(19) . . ?
C4_17 Al3 Al1 145.6(2) . . ?
C2_17 Al3 Al1 112.59(19) . . ?
C5_17 Al3 Al1 169.8(2) . . ?
C1_17 Al3 Al1 136.0(2) . . ?
Ga1 Al3 Al1 59.57(6) . . ?
C3_17 Al3 Al2 126.0(2) . . ?
C4_17 Al3 Al2 114.4(2) . . ?
C2_17 Al3 Al2 158.2(2) . . ?
C5_17 Al3 Al2 130.5(2) . . ?
C1_17 Al3 Al2 162.8(2) . . ?
Ga1 Al3 Al2 59.39(7) . . ?
Al1 Al3 Al2 59.75(8) . . ?
C1_18 Al4 C5_18 36.0(2) . . ?
C1_18 Al4 C2_18 35.7(2) . . ?
C5_18 Al4 C2_18 59.3(2) . . ?
C1_18 Al4 C4_18 59.2(3) . . ?
C5_18 Al4 C4_18 35.2(2) . . ?
C2_18 Al4 C4_18 58.7(2) . . ?
C1_18 Al4 C3_18 58.7(2) . . ?
C5_18 Al4 C3_18 58.3(2) . . ?
C2_18 Al4 C3_18 35.1(2) . . ?
C4_18 Al4 C3_18 34.7(2) . . ?
C1_18 Al4 Ga2 166.3(2) . . ?
C5_18 Al4 Ga2 155.3(2) . . ?
C2_18 Al4 Ga2 132.65(19) . . ?
C4_18 Al4 Ga2 125.6(2) . . ?
C3_18 Al4 Ga2 116.61(19) . . ?
C1_18 Al4 Al5 131.06(19) . . ?
C5_18 Al4 Al5 114.7(2) . . ?
C2_18 Al4 Al5 165.0(2) . . ?
C4_18 Al4 Al5 125.7(2) . . ?
C3_18 Al4 Al5 156.4(2) . . ?
Ga2 Al4 Al5 58.91(7) . . ?
C1_18 Al4 Al6 116.0(2) . . ?
C5_18 Al4 Al6 142.4(2) . . ?
C2_18 Al4 Al6 116.0(2) . . ?
C4_18 Al4 Al6 174.6(2) . . ?
C3_18 Al4 Al6 141.6(2) . . ?
Ga2 Al4 Al6 58.32(8) . . ?
Al5 Al4 Al6 59.02(8) . . ?
C2_19 Al5 C1_19 35.7(2) . . ?
C2_19 Al5 C3_19 34.7(2) . . ?
C1_19 Al5 C3_19 58.0(2) . . ?
C2_19 Al5 C5_19 58.0(2) . . ?
C1_19 Al5 C5_19 34.7(2) . . ?
C3_19 Al5 C5_19 57.0(2) . . ?
C2_19 Al5 C4_19 57.9(2) . . ?
C1_19 Al5 C4_19 57.8(2) . . ?
C3_19 Al5 C4_19 34.5(2) . . ?
C5_19 Al5 C4_19 34.1(2) . . ?
C2_19 Al5 Ga2 169.6(2) . . ?
C1_19 Al5 Ga2 134.19(18) . . ?
C3_19 Al5 Ga2 151.1(2) . . ?
C5_19 Al5 Ga2 115.44(16) . . ?
C4_19 Al5 Ga2 122.20(19) . . ?
C2_19 Al5 Al6 129.86(18) . . ?
C1_19 Al5 Al6 163.29(18) . . ?
C3_19 Al5 Al6 115.8(2) . . ?
C5_19 Al5 Al6 158.3(2) . . ?
C4_19 Al5 Al6 127.5(2) . . ?
Ga2 Al5 Al6 59.45(7) . . ?
C2_19 Al5 Al4 118.1(2) . . ?
C1_19 Al5 Al4 114.0(2) . . ?
C3_19 Al5 Al4 146.5(2) . . ?
C5_19 Al5 Al4 137.21(19) . . ?
C4_19 Al5 Al4 171.2(2) . . ?
Ga2 Al5 Al4 60.02(7) . . ?
Al6 Al5 Al4 61.30(8) . . ?
C1_20 Al6 C2_20 36.4(2) . . ?
C1_20 Al6 C5_20 35.6(2) . . ?
C2_20 Al6 C5_20 59.2(2) . . ?
C1_20 Al6 C3_20 59.3(2) . . ?
C2_20 Al6 C3_20 35.3(2) . . ?
C5_20 Al6 C3_20 58.1(2) . . ?
C1_20 Al6 C4_20 59.1(3) . . ?
C2_20 Al6 C4_20 58.6(3) . . ?
C5_20 Al6 C4_20 35.1(2) . . ?
C3_20 Al6 C4_20 34.4(2) . . ?
C1_20 Al6 Ga2 170.1(2) . . ?
C2_20 Al6 Ga2 151.5(2) . . ?
C5_20 Al6 Ga2 135.9(2) . . ?
C3_20 Al6 Ga2 123.59(19) . . ?
C4_20 Al6 Ga2 117.0(2) . . ?
C1_20 Al6 Al5 116.2(2) . . ?
C2_20 Al6 Al5 145.1(2) . . ?
C5_20 Al6 Al5 113.7(2) . . ?
C3_20 Al6 Al5 171.4(2) . . ?
C4_20 Al6 Al5 137.3(2) . . ?
Ga2 Al6 Al5 59.52(7) . . ?
C1_20 Al6 Al4 127.5(2) . . ?
C2_20 Al6 Al4 114.3(2) . . ?
C5_20 Al6 Al4 160.3(2) . . ?
C3_20 Al6 Al4 128.9(2) . . ?
C4_20 Al6 Al4 160.7(2) . . ?
Ga2 Al6 Al4 59.48(8) . . ?
Al5 Al6 Al4 59.68(9) . . ?
O1_8 Al7 O1_6 112.7(5) . . ?
O1_8 Al7 O1_5 107.2(3) . . ?
O1_6 Al7 O1_5 110.8(5) . . ?
O1_8 Al7 O1_7 109.0(3) . . ?
O1_6 Al7 O1_7 104.7(5) . . ?
O1_5 Al7 O1_7 112.5(3) . . ?
O1_9 Al8 O1_13 123.2(15) . . ?
O1_4 Al8 O1_3 106.2(11) . . ?
O1_4 Al8 O1_2 108.4(9) . . ?
O1_3 Al8 O1_2 107.7(9) . . ?
O1_9 Al8 O1_11 98.1(15) . . ?
O1_13 Al8 O1_11 108.5(10) . . ?
O1_4 Al8 O1_1 109.0(9) . . ?
O1_3 Al8 O1_1 113.9(7) . . ?
O1_2 Al8 O1_1 111.3(6) . . ?
O1_9 Al8 O1_21 110.6(16) . . ?
O1_13 Al8 O1_21 99.7(12) . . ?
O1_11 Al8 O1_21 118.0(12) . . ?
C1 N1 C2 110.3(7) . . ?
C1 N1 C9 110.7(6) . . ?
C2 N1 C9 112.2(7) . . ?
C1 N1 Ga1 108.6(5) . . ?
C2 N1 Ga1 103.9(5) . . ?
C9 N1 Ga1 111.0(5) . . ?
C13 N2 C17 110.9(7) . . ?
C13 N2 C12 114.7(7) . . ?
C17 N2 C12 109.0(7) . . ?
C13 N2 Ga2 103.2(5) . . ?
C17 N2 Ga2 106.7(4) . . ?
C12 N2 Ga2 111.9(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.5(7) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 N3 C5 110.2(6) . . ?
C3 N3 C4 113.4(6) . . ?
C5 N3 C4 108.2(6) . . ?
C3 N3 Ga1 114.0(4) . . ?
C5 N3 Ga1 107.6(4) . . ?
C4 N3 Ga1 103.0(4) . . ?
C6 N4 C8 113.7(7) . . ?
C6 N4 C7 111.7(6) . . ?
C8 N4 C7 109.2(6) . . ?
C6 N4 Ga1 110.8(5) . . ?
C8 N4 Ga1 103.5(5) . . ?
C7 N4 Ga1 107.5(5) . . ?
C10 N5 C11 109.0(7) . . ?
C10 N5 C18 110.7(7) . . ?
C11 N5 C18 112.5(7) . . ?
C10 N5 Ga2 109.3(5) . . ?
C11 N5 Ga2 103.3(5) . . ?
C18 N5 Ga2 111.8(5) . . ?
C15 N6 C14 111.1(7) . . ?
C15 N6 C16 110.9(7) . . ?
C14 N6 C16 112.3(7) . . ?
C15 N6 Ga2 108.3(5) . . ?
C14 N6 Ga2 111.1(5) . . ?
C16 N6 Ga2 102.7(5) . . ?
N3 C3 C2 111.1(6) . . ?
N3 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C6 109.4(6) . . ?
N3 C4 H4A 109.8 . . ?
C6 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C6 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C4 112.8(6) . . ?
N4 C6 H6A 109.0 . . ?
C4 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 112.0(7) . . ?
N4 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C8 110.8(7) . . ?
N1 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 112.4(7) . . ?
N5 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N5 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C11 111.5(7) . . ?
N2 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 112.0(7) . . ?
N2 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N6 C14 C13 111.9(7) . . ?
N6 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N6 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 N6 113.6(7) . . ?
C18 C16 H16A 108.8 . . ?
N6 C16 H16A 108.8 . . ?
C18 C16 H16B 108.8 . . ?
N6 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 N5 111.2(7) . . ?
C16 C18 H18A 109.4 . . ?
N5 C18 H18A 109.4 . . ?
C16 C18 H18B 109.4 . . ?
N5 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C1_1 O1_1 Al8 148.4(6) . . ?
O1_1 C1_1 C3_1 107.7(6) . . ?
O1_1 C1_1 C2_1 110.6(7) . . ?
C3_1 C1_1 C2_1 108.9(6) . . ?
O1_1 C1_1 C4_1 111.4(7) . . ?
C3_1 C1_1 C4_1 109.8(7) . . ?
C2_1 C1_1 C4_1 108.3(6) . . ?
F1_1 C2_1 F3_1 107.9(8) . . ?
F1_1 C2_1 F2_1 108.0(7) . . ?
F3_1 C2_1 F2_1 106.5(8) . . ?
F1_1 C2_1 C1_1 111.6(7) . . ?
F3_1 C2_1 C1_1 111.2(7) . . ?
F2_1 C2_1 C1_1 111.4(7) . . ?
F6_1 C3_1 F5_1 107.5(7) . . ?
F6_1 C3_1 F4_1 107.3(7) . . ?
F5_1 C3_1 F4_1 106.5(7) . . ?
F6_1 C3_1 C1_1 114.1(7) . . ?
F5_1 C3_1 C1_1 111.3(7) . . ?
F4_1 C3_1 C1_1 109.8(7) . . ?
F9_1 C4_1 F8_1 109.9(8) . . ?
F9_1 C4_1 F7_1 107.4(8) . . ?
F8_1 C4_1 F7_1 106.8(8) . . ?
F9_1 C4_1 C1_1 110.3(7) . . ?
F8_1 C4_1 C1_1 111.5(7) . . ?
F7_1 C4_1 C1_1 110.8(7) . . ?
C1_2 O1_2 Al8 149.2(9) . . ?
O1_2 C1_2 C4_2 114.1(11) . . ?
O1_2 C1_2 C3_2 112.1(9) . . ?
C4_2 C1_2 C3_2 109.8(9) . . ?
O1_2 C1_2 C2_2 101.4(9) . . ?
C4_2 C1_2 C2_2 109.8(9) . . ?
C3_2 C1_2 C2_2 109.2(9) . . ?
F2_2 C2_2 F1_2 109.6(12) . . ?
F2_2 C2_2 F3_2 106.3(12) . . ?
F1_2 C2_2 F3_2 107.9(12) . . ?
F2_2 C2_2 C1_2 112.5(11) . . ?
F1_2 C2_2 C1_2 111.7(10) . . ?
F3_2 C2_2 C1_2 108.5(10) . . ?
F5_2 C3_2 F4_2 109.3(11) . . ?
F5_2 C3_2 F6_2 107.7(11) . . ?
F4_2 C3_2 F6_2 107.9(11) . . ?
F5_2 C3_2 C1_2 113.1(10) . . ?
F4_2 C3_2 C1_2 106.8(9) . . ?
F6_2 C3_2 C1_2 111.9(11) . . ?
F9_2 C4_2 F8_2 106.1(12) . . ?
F9_2 C4_2 F7_2 104.2(12) . . ?
F8_2 C4_2 F7_2 109.1(12) . . ?
F9_2 C4_2 C1_2 111.9(11) . . ?
F8_2 C4_2 C1_2 112.0(11) . . ?
F7_2 C4_2 C1_2 113.0(11) . . ?
C1_3 O1_3 Al8 156.5(17) . . ?
O1_3 C1_3 C3_3 111.2(12) . . ?
O1_3 C1_3 C2_3 107.2(11) . . ?
C3_3 C1_3 C2_3 110.1(9) . . ?
O1_3 C1_3 C4_3 110.8(12) . . ?
C3_3 C1_3 C4_3 108.1(9) . . ?
C2_3 C1_3 C4_3 109.4(9) . . ?
F2_3 C2_3 F3_3 112.3(12) . . ?
F2_3 C2_3 F1_3 102.4(11) . . ?
F3_3 C2_3 F1_3 107.3(11) . . ?
F2_3 C2_3 C1_3 112.7(10) . . ?
F3_3 C2_3 C1_3 110.7(10) . . ?
F1_3 C2_3 C1_3 111.0(10) . . ?
F4_3 C3_3 F5_3 105.7(12) . . ?
F4_3 C3_3 F6_3 107.1(12) . . ?
F5_3 C3_3 F6_3 105.5(12) . . ?
F4_3 C3_3 C1_3 113.1(12) . . ?
F5_3 C3_3 C1_3 112.1(10) . . ?
F6_3 C3_3 C1_3 112.8(10) . . ?
F8_3 C4_3 F7_3 114.1(13) . . ?
F8_3 C4_3 F9_3 105.6(12) . . ?
F7_3 C4_3 F9_3 105.6(12) . . ?
F8_3 C4_3 C1_3 112.7(11) . . ?
F7_3 C4_3 C1_3 108.9(11) . . ?
F9_3 C4_3 C1_3 109.4(10) . . ?
C1_4 O1_4 Al8 152.3(19) . . ?
O1_4 C1_4 C3_4 112.8(13) . . ?
O1_4 C1_4 C2_4 109.7(13) . . ?
C3_4 C1_4 C2_4 110.4(10) . . ?
O1_4 C1_4 C4_4 103.9(13) . . ?
C3_4 C1_4 C4_4 109.4(10) . . ?
C2_4 C1_4 C4_4 110.6(10) . . ?
F3_4 C2_4 F2_4 107.4(12) . . ?
F3_4 C2_4 F1_4 107.2(13) . . ?
F2_4 C2_4 F1_4 105.3(12) . . ?
F3_4 C2_4 C1_4 111.5(11) . . ?
F2_4 C2_4 C1_4 115.5(12) . . ?
F1_4 C2_4 C1_4 109.5(12) . . ?
F4_4 C3_4 F6_4 111.3(13) . . ?
F4_4 C3_4 F5_4 107.7(13) . . ?
F6_4 C3_4 F5_4 107.5(13) . . ?
F4_4 C3_4 C1_4 110.2(12) . . ?
F6_4 C3_4 C1_4 110.3(11) . . ?
F5_4 C3_4 C1_4 109.8(12) . . ?
F9_4 C4_4 F8_4 106.6(12) . . ?
F9_4 C4_4 F7_4 104.6(13) . . ?
F8_4 C4_4 F7_4 109.3(13) . . ?
F9_4 C4_4 C1_4 115.2(12) . . ?
F8_4 C4_4 C1_4 108.9(12) . . ?
F7_4 C4_4 C1_4 111.9(12) . . ?
C1_5 O1_5 Al7 150.1(5) . . ?
O1_5 C1_5 C3_5 111.2(6) . . ?
O1_5 C1_5 C4_5 107.8(6) . . ?
C3_5 C1_5 C4_5 109.2(6) . . ?
O1_5 C1_5 C2_5 109.9(6) . . ?
C3_5 C1_5 C2_5 110.3(6) . . ?
C4_5 C1_5 C2_5 108.3(6) . . ?
F1_5 C2_5 F2_5 109.3(6) . . ?
F1_5 C2_5 F3_5 108.6(6) . . ?
F2_5 C2_5 F3_5 107.6(7) . . ?
F1_5 C2_5 C1_5 111.0(6) . . ?
F2_5 C2_5 C1_5 111.4(6) . . ?
F3_5 C2_5 C1_5 108.9(6) . . ?
F6_5 C3_5 F4_5 108.8(7) . . ?
F6_5 C3_5 F5_5 107.8(7) . . ?
F4_5 C3_5 F5_5 105.1(7) . . ?
F6_5 C3_5 C1_5 112.9(6) . . ?
F4_5 C3_5 C1_5 111.0(6) . . ?
F5_5 C3_5 C1_5 110.9(6) . . ?
F9_5 C4_5 F7_5 107.5(7) . . ?
F9_5 C4_5 F8_5 107.9(7) . . ?
F7_5 C4_5 F8_5 106.1(7) . . ?
F9_5 C4_5 C1_5 112.2(6) . . ?
F7_5 C4_5 C1_5 111.2(7) . . ?
F8_5 C4_5 C1_5 111.6(7) . . ?
C1_6 O1_6 Al7 146.2(11) . . ?
O1_6 C1_6 C4_6 113.2(9) . . ?
O1_6 C1_6 C2_6 107.1(9) . . ?
C4_6 C1_6 C2_6 108.2(8) . . ?
O1_6 C1_6 C3_6 110.2(9) . . ?
C4_6 C1_6 C3_6 108.7(8) . . ?
C2_6 C1_6 C3_6 109.4(8) . . ?
F1_6 C2_6 F3_6 106.7(9) . . ?
F1_6 C2_6 F2_6 110.7(10) . . ?
F3_6 C2_6 F2_6 104.1(9) . . ?
F1_6 C2_6 C1_6 110.9(9) . . ?
F3_6 C2_6 C1_6 111.5(9) . . ?
F2_6 C2_6 C1_6 112.7(9) . . ?
F6_6 C3_6 F4_6 109.4(9) . . ?
F6_6 C3_6 F5_6 108.3(9) . . ?
F4_6 C3_6 F5_6 105.6(9) . . ?
F6_6 C3_6 C1_6 113.4(9) . . ?
F4_6 C3_6 C1_6 110.2(8) . . ?
F5_6 C3_6 C1_6 109.6(8) . . ?
F8_6 C4_6 F9_6 109.7(10) . . ?
F8_6 C4_6 F7_6 105.6(10) . . ?
F9_6 C4_6 F7_6 107.3(10) . . ?
F8_6 C4_6 C1_6 112.6(9) . . ?
F9_6 C4_6 C1_6 109.7(9) . . ?
F7_6 C4_6 C1_6 111.8(9) . . ?
C1_7 O1_7 Al7 150.0(5) . . ?
O1_7 C1_7 C4_7 108.4(6) . . ?
O1_7 C1_7 C2_7 111.3(6) . . ?
C4_7 C1_7 C2_7 109.5(6) . . ?
O1_7 C1_7 C3_7 110.1(6) . . ?
C4_7 C1_7 C3_7 108.3(6) . . ?
C2_7 C1_7 C3_7 109.1(6) . . ?
F1_7 C2_7 F2_7 108.4(7) . . ?
F1_7 C2_7 F3_7 105.2(6) . . ?
F2_7 C2_7 F3_7 108.2(7) . . ?
F1_7 C2_7 C1_7 111.1(6) . . ?
F2_7 C2_7 C1_7 113.5(6) . . ?
F3_7 C2_7 C1_7 110.1(6) . . ?
F4_7 C3_7 F6_7 106.7(6) . . ?
F4_7 C3_7 F5_7 107.8(7) . . ?
F6_7 C3_7 F5_7 108.0(7) . . ?
F4_7 C3_7 C1_7 111.6(6) . . ?
F6_7 C3_7 C1_7 111.4(6) . . ?
F5_7 C3_7 C1_7 111.0(6) . . ?
F7_7 C4_7 F9_7 108.3(7) . . ?
F7_7 C4_7 F8_7 108.0(7) . . ?
F9_7 C4_7 F8_7 106.8(7) . . ?
F7_7 C4_7 C1_7 110.1(7) . . ?
F9_7 C4_7 C1_7 110.8(6) . . ?
F8_7 C4_7 C1_7 112.7(7) . . ?
C1_8 O1_8 Al7 146.7(5) . . ?
O1_8 C1_8 C4_8 110.8(5) . . ?
O1_8 C1_8 C2_8 107.0(6) . . ?
C4_8 C1_8 C2_8 109.9(5) . . ?
O1_8 C1_8 C3_8 111.1(5) . . ?
C4_8 C1_8 C3_8 109.1(5) . . ?
C2_8 C1_8 C3_8 108.8(5) . . ?
F3_8 C2_8 F1_8 107.0(7) . . ?
F3_8 C2_8 F2_8 108.2(6) . . ?
F1_8 C2_8 F2_8 106.9(6) . . ?
F3_8 C2_8 C1_8 111.5(6) . . ?
F1_8 C2_8 C1_8 111.3(6) . . ?
F2_8 C2_8 C1_8 111.7(6) . . ?
F6_8 C3_8 F4_8 108.5(6) . . ?
F6_8 C3_8 F5_8 108.2(6) . . ?
F4_8 C3_8 F5_8 106.2(6) . . ?
F6_8 C3_8 C1_8 113.8(6) . . ?
F4_8 C3_8 C1_8 110.2(5) . . ?
F5_8 C3_8 C1_8 109.5(6) . . ?
F9_8 C4_8 F8_8 107.7(6) . . ?
F9_8 C4_8 F7_8 107.6(6) . . ?
F8_8 C4_8 F7_8 106.1(6) . . ?
F9_8 C4_8 C1_8 110.7(6) . . ?
F8_8 C4_8 C1_8 113.6(5) . . ?
F7_8 C4_8 C1_8 110.8(5) . . ?
C1_9 O1_9 Al8 149(3) . . ?
O1_9 C1_9 C3_9 111.0(17) . . ?
O1_9 C1_9 C4_9 108.3(17) . . ?
C3_9 C1_9 C4_9 109.9(14) . . ?
O1_9 C1_9 C2_9 106.2(16) . . ?
C3_9 C1_9 C2_9 111.7(14) . . ?
C4_9 C1_9 C2_9 109.5(14) . . ?
F3_9 C2_9 F2_9 108.3(19) . . ?
F3_9 C2_9 F1_9 107(2) . . ?
F2_9 C2_9 F1_9 108(2) . . ?
F3_9 C2_9 C1_9 112.1(17) . . ?
F2_9 C2_9 C1_9 113.4(18) . . ?
F1_9 C2_9 C1_9 107.0(18) . . ?
F5_9 C3_9 F4_9 108(2) . . ?
F5_9 C3_9 F6_9 106(2) . . ?
F4_9 C3_9 F6_9 105.8(19) . . ?
F5_9 C3_9 C1_9 113(2) . . ?
F4_9 C3_9 C1_9 112.1(18) . . ?
F6_9 C3_9 C1_9 112.1(18) . . ?
F9_9 C4_9 F7_9 105.4(19) . . ?
F9_9 C4_9 F8_9 109(2) . . ?
F7_9 C4_9 F8_9 105.0(19) . . ?
F9_9 C4_9 C1_9 111.6(17) . . ?
F7_9 C4_9 C1_9 112.7(17) . . ?
F8_9 C4_9 C1_9 112.4(17) . . ?
C1_11 O1_11 Al8 144.1(13) . . ?
O1_11 C1_11 C4_11 112.4(11) . . ?
O1_11 C1_11 C3_11 105.2(12) . . ?
C4_11 C1_11 C3_11 108.4(9) . . ?
O1_11 C1_11 C2_11 109.5(11) . . ?
C4_11 C1_11 C2_11 113.6(10) . . ?
C3_11 C1_11 C2_11 107.3(9) . . ?
F1_11 C2_11 F2_11 111.5(12) . . ?
F1_11 C2_11 F3_11 105.8(14) . . ?
F2_11 C2_11 F3_11 105.5(13) . . ?
F1_11 C2_11 C1_11 109.6(11) . . ?
F2_11 C2_11 C1_11 110.6(11) . . ?
F3_11 C2_11 C1_11 113.6(12) . . ?
F4_11 C3_11 F6_11 105.0(12) . . ?
F4_11 C3_11 F5_11 108.6(12) . . ?
F6_11 C3_11 F5_11 107.5(12) . . ?
F4_11 C3_11 C1_11 111.6(10) . . ?
F6_11 C3_11 C1_11 113.7(10) . . ?
F5_11 C3_11 C1_11 110.2(12) . . ?
F8_11 C4_11 F9_11 109.9(11) . . ?
F8_11 C4_11 F7_11 98.9(12) . . ?
F9_11 C4_11 F7_11 106.2(12) . . ?
F8_11 C4_11 C1_11 115.6(11) . . ?
F9_11 C4_11 C1_11 113.7(11) . . ?
F7_11 C4_11 C1_11 111.2(10) . . ?
C1_13 O1_13 Al8 169.0(18) . . ?
O1_13 C1_13 C4_13 108.9(12) . . ?
O1_13 C1_13 C3_13 112.5(12) . . ?
C4_13 C1_13 C3_13 110.2(11) . . ?
O1_13 C1_13 C2_13 104.4(13) . . ?
C4_13 C1_13 C2_13 111.3(11) . . ?
C3_13 C1_13 C2_13 109.5(11) . . ?
F2_13 C2_13 F1_13 110.0(14) . . ?
F2_13 C2_13 F3_13 107.3(13) . . ?
F1_13 C2_13 F3_13 105.8(14) . . ?
F2_13 C2_13 C1_13 114.5(13) . . ?
F1_13 C2_13 C1_13 106.4(13) . . ?
F3_13 C2_13 C1_13 112.6(12) . . ?
F5_13 C3_13 F4_13 107.0(14) . . ?
F5_13 C3_13 F6_13 103.7(13) . . ?
F4_13 C3_13 F6_13 104.6(13) . . ?
F5_13 C3_13 C1_13 112.1(12) . . ?
F4_13 C3_13 C1_13 116.6(13) . . ?
F6_13 C3_13 C1_13 111.8(12) . . ?
F9_13 C4_13 F7_13 106.2(14) . . ?
F9_13 C4_13 F8_13 106.6(14) . . ?
F7_13 C4_13 F8_13 107.4(14) . . ?
F9_13 C4_13 C1_13 116.6(13) . . ?
F7_13 C4_13 C1_13 110.2(12) . . ?
F8_13 C4_13 C1_13 109.4(12) . . ?
C1_12 O1_12 Al7 146(3) . . ?
O1_12 C1_12 C2_12 112.4(19) . . ?
O1_12 C1_12 C3_12 106.5(18) . . ?
C2_12 C1_12 C3_12 108.4(13) . . ?
O1_12 C1_12 C4_12 111.6(18) . . ?
C2_12 C1_12 C4_12 106.8(12) . . ?
C3_12 C1_12 C4_12 111.2(13) . . ?
F3_12 C2_12 F1_12 115.7(19) . . ?
F3_12 C2_12 F2_12 104.8(17) . . ?
F1_12 C2_12 F2_12 106.8(18) . . ?
F3_12 C2_12 C1_12 109.1(15) . . ?
F1_12 C2_12 C1_12 108.1(17) . . ?
F2_12 C2_12 C1_12 112.4(17) . . ?
F6_12 C3_12 F4_12 115(2) . . ?
F6_12 C3_12 F5_12 106.9(19) . . ?
F4_12 C3_12 F5_12 105.3(17) . . ?
F6_12 C3_12 C1_12 110.8(18) . . ?
F4_12 C3_12 C1_12 109.4(15) . . ?
F5_12 C3_12 C1_12 109.4(16) . . ?
F7_12 C4_12 F8_12 111.4(18) . . ?
F7_12 C4_12 F9_12 109.6(18) . . ?
F8_12 C4_12 F9_12 104.8(18) . . ?
F7_12 C4_12 C1_12 109.6(16) . . ?
F8_12 C4_12 C1_12 111.9(16) . . ?
F9_12 C4_12 C1_12 109.5(15) . . ?
C1_14 O1_14 Al7 162(3) . . ?
O1_14 C1_14 C2_14 110.1(17) . . ?
O1_14 C1_14 C3_14 107.5(17) . . ?
C2_14 C1_14 C3_14 110.2(14) . . ?
O1_14 C1_14 C4_14 106.4(17) . . ?
C2_14 C1_14 C4_14 113.1(14) . . ?
C3_14 C1_14 C4_14 109.4(14) . . ?
F2_14 C2_14 F1_14 106.4(19) . . ?
F2_14 C2_14 F3_14 104.4(19) . . ?
F1_14 C2_14 F3_14 105.0(19) . . ?
F2_14 C2_14 C1_14 114.0(18) . . ?
F1_14 C2_14 C1_14 114.5(19) . . ?
F3_14 C2_14 C1_14 111.7(18) . . ?
F5_14 C3_14 F4_14 108(2) . . ?
F5_14 C3_14 F6_14 107(2) . . ?
F4_14 C3_14 F6_14 106(2) . . ?
F5_14 C3_14 C1_14 112.5(18) . . ?
F4_14 C3_14 C1_14 111.5(18) . . ?
F6_14 C3_14 C1_14 111.0(18) . . ?
F8_14 C4_14 F7_14 108(2) . . ?
F8_14 C4_14 F9_14 109(2) . . ?
F7_14 C4_14 F9_14 104(2) . . ?
F8_14 C4_14 C1_14 111.5(18) . . ?
F7_14 C4_14 C1_14 113.3(19) . . ?
F9_14 C4_14 C1_14 111.3(18) . . ?
C5_15 C1_15 C2_15 108.6(6) . . ?
C5_15 C1_15 C10_15 125.8(7) . . ?
C2_15 C1_15 C10_15 125.5(7) . . ?
C5_15 C1_15 Al2 70.5(4) . . ?
C2_15 C1_15 Al2 72.6(4) . . ?
C10_15 C1_15 Al2 125.5(5) . . ?
C1_15 C2_15 C3_15 107.6(6) . . ?
C1_15 C2_15 C9_15 126.5(7) . . ?
C3_15 C2_15 C9_15 125.3(7) . . ?
C1_15 C2_15 Al2 72.6(4) . . ?
C3_15 C2_15 Al2 71.0(4) . . ?
C9_15 C2_15 Al2 128.9(5) . . ?
C2_15 C3_15 C4_15 108.6(6) . . ?
C2_15 C3_15 C8_15 124.6(6) . . ?
C4_15 C3_15 C8_15 126.7(6) . . ?
C2_15 C3_15 Al2 73.7(4) . . ?
C4_15 C3_15 Al2 71.6(4) . . ?
C8_15 C3_15 Al2 124.1(5) . . ?
C3_15 C4_15 C5_15 107.0(6) . . ?
C3_15 C4_15 C7_15 128.6(6) . . ?
C5_15 C4_15 C7_15 124.3(6) . . ?
C3_15 C4_15 Al2 72.8(4) . . ?
C5_15 C4_15 Al2 71.9(4) . . ?
C7_15 C4_15 Al2 122.5(5) . . ?
C1_15 C5_15 C4_15 108.2(6) . . ?
C1_15 C5_15 C6_15 127.8(7) . . ?
C4_15 C5_15 C6_15 123.5(7) . . ?
C1_15 C5_15 Al2 74.5(4) . . ?
C4_15 C5_15 Al2 72.0(4) . . ?
C6_15 C5_15 Al2 126.1(6) . . ?
C5_15 C6_15 H6A_15 109.5 . . ?
C5_15 C6_15 H6B_15 109.5 . . ?
H6A_15 C6_15 H6B_15 109.5 . . ?
C5_15 C6_15 H6C_15 109.5 . . ?
H6A_15 C6_15 H6C_15 109.5 . . ?
H6B_15 C6_15 H6C_15 109.5 . . ?
C4_15 C7_15 H7A_15 109.5 . . ?
C4_15 C7_15 H7B_15 109.5 . . ?
H7A_15 C7_15 H7B_15 109.5 . . ?
C4_15 C7_15 H7C_15 109.5 . . ?
H7A_15 C7_15 H7C_15 109.5 . . ?
H7B_15 C7_15 H7C_15 109.5 . . ?
C3_15 C8_15 H8A_15 109.5 . . ?
C3_15 C8_15 H8B_15 109.5 . . ?
H8A_15 C8_15 H8B_15 109.5 . . ?
C3_15 C8_15 H8C_15 109.5 . . ?
H8A_15 C8_15 H8C_15 109.5 . . ?
H8B_15 C8_15 H8C_15 109.5 . . ?
C2_15 C9_15 H9A_15 109.5 . . ?
C2_15 C9_15 H9B_15 109.5 . . ?
H9A_15 C9_15 H9B_15 109.5 . . ?
C2_15 C9_15 H9C_15 109.5 . . ?
H9A_15 C9_15 H9C_15 109.5 . . ?
H9B_15 C9_15 H9C_15 109.5 . . ?
C1_15 C10_15 H10A_15 109.5 . . ?
C1_15 C10_15 H10B_15 109.5 . . ?
H10A_15 C10_15 H10B_15 109.5 . . ?
C1_15 C10_15 H10C_15 109.5 . . ?
H10A_15 C10_15 H10C_15 109.5 . . ?
H10B_15 C10_15 H10C_15 109.5 . . ?
C5_16 C1_16 C2_16 107.3(5) . . ?
C5_16 C1_16 C10_16 126.5(6) . . ?
C2_16 C1_16 C10_16 125.9(6) . . ?
C5_16 C1_16 Al1 75.0(4) . . ?
C2_16 C1_16 Al1 70.1(3) . . ?
C10_16 C1_16 Al1 125.8(4) . . ?
C1_16 C2_16 C3_16 107.7(6) . . ?
C1_16 C2_16 C9_16 124.8(6) . . ?
C3_16 C2_16 C9_16 127.4(6) . . ?
C1_16 C2_16 Al1 74.5(3) . . ?
C3_16 C2_16 Al1 73.3(3) . . ?
C9_16 C2_16 Al1 121.2(4) . . ?
C4_16 C3_16 C2_16 108.6(5) . . ?
C4_16 C3_16 C8_16 124.8(6) . . ?
C2_16 C3_16 C8_16 126.6(7) . . ?
C4_16 C3_16 Al1 75.5(4) . . ?
C2_16 C3_16 Al1 71.0(3) . . ?
C8_16 C3_16 Al1 120.8(4) . . ?
C5_16 C4_16 C3_16 107.3(6) . . ?
C5_16 C4_16 C7_16 126.7(7) . . ?
C3_16 C4_16 C7_16 125.6(7) . . ?
C5_16 C4_16 Al1 73.4(4) . . ?
C3_16 C4_16 Al1 69.8(4) . . ?
C7_16 C4_16 Al1 127.5(5) . . ?
C4_16 C5_16 C1_16 109.2(6) . . ?
C4_16 C5_16 C6_16 125.5(7) . . ?
C1_16 C5_16 C6_16 125.1(6) . . ?
C4_16 C5_16 Al1 72.6(4) . . ?
C1_16 C5_16 Al1 70.6(4) . . ?
C6_16 C5_16 Al1 126.6(5) . . ?
C5_16 C6_16 H6A_16 109.5 . . ?
C5_16 C6_16 H6B_16 109.5 . . ?
H6A_16 C6_16 H6B_16 109.5 . . ?
C5_16 C6_16 H6C_16 109.5 . . ?
H6A_16 C6_16 H6C_16 109.5 . . ?
H6B_16 C6_16 H6C_16 109.5 . . ?
C4_16 C7_16 H7A_16 109.5 . . ?
C4_16 C7_16 H7B_16 109.5 . . ?
H7A_16 C7_16 H7B_16 109.5 . . ?
C4_16 C7_16 H7C_16 109.5 . . ?
H7A_16 C7_16 H7C_16 109.5 . . ?
H7B_16 C7_16 H7C_16 109.5 . . ?
C3_16 C8_16 H8A_16 109.5 . . ?
C3_16 C8_16 H8B_16 109.5 . . ?
H8A_16 C8_16 H8B_16 109.5 . . ?
C3_16 C8_16 H8C_16 109.5 . . ?
H8A_16 C8_16 H8C_16 109.5 . . ?
H8B_16 C8_16 H8C_16 109.5 . . ?
C2_16 C9_16 H9A_16 109.5 . . ?
C2_16 C9_16 H9B_16 109.5 . . ?
H9A_16 C9_16 H9B_16 109.5 . . ?
C2_16 C9_16 H9C_16 109.5 . . ?
H9A_16 C9_16 H9C_16 109.5 . . ?
H9B_16 C9_16 H9C_16 109.5 . . ?
C1_16 C10_16 H10A_16 109.5 . . ?
C1_16 C10_16 H10B_16 109.5 . . ?
H10A_16 C10_16 H10B_16 109.5 . . ?
C1_16 C10_16 H10C_16 109.5 . . ?
H10A_16 C10_16 H10C_16 109.5 . . ?
H10B_16 C10_16 H10C_16 109.5 . . ?
C5_17 C1_17 C2_17 108.2(6) . . ?
C5_17 C1_17 C10_17 126.7(7) . . ?
C2_17 C1_17 C10_17 124.9(7) . . ?
C5_17 C1_17 Al3 72.8(4) . . ?
C2_17 C1_17 Al3 69.7(3) . . ?
C10_17 C1_17 Al3 127.9(5) . . ?
C3_17 C2_17 C1_17 108.4(6) . . ?
C3_17 C2_17 C9_17 126.4(6) . . ?
C1_17 C2_17 C9_17 125.0(6) . . ?
C3_17 C2_17 Al3 70.8(4) . . ?
C1_17 C2_17 Al3 75.4(4) . . ?
C9_17 C2_17 Al3 123.4(5) . . ?
C2_17 C3_17 C4_17 107.5(6) . . ?
C2_17 C3_17 C8_17 127.3(7) . . ?
C4_17 C3_17 C8_17 125.1(7) . . ?
C2_17 C3_17 Al3 73.6(4) . . ?
C4_17 C3_17 Al3 73.4(4) . . ?
C8_17 C3_17 Al3 120.7(5) . . ?
C3_17 C4_17 C5_17 107.9(6) . . ?
C3_17 C4_17 C7_17 127.3(8) . . ?
C5_17 C4_17 C7_17 124.6(7) . . ?
C3_17 C4_17 Al3 70.8(4) . . ?
C5_17 C4_17 Al3 75.2(4) . . ?
C7_17 C4_17 Al3 123.2(6) . . ?
C1_17 C5_17 C4_17 107.9(6) . . ?
C1_17 C5_17 C6_17 125.8(8) . . ?
C4_17 C5_17 C6_17 126.0(8) . . ?
C1_17 C5_17 Al3 73.2(4) . . ?
C4_17 C5_17 Al3 69.6(4) . . ?
C6_17 C5_17 Al3 126.9(6) . . ?
C5_17 C6_17 H6A_17 109.5 . . ?
C5_17 C6_17 H6B_17 109.5 . . ?
H6A_17 C6_17 H6B_17 109.5 . . ?
C5_17 C6_17 H6C_17 109.5 . . ?
H6A_17 C6_17 H6C_17 109.5 . . ?
H6B_17 C6_17 H6C_17 109.5 . . ?
C4_17 C7_17 H7A_17 109.5 . . ?
C4_17 C7_17 H7B_17 109.5 . . ?
H7A_17 C7_17 H7B_17 109.5 . . ?
C4_17 C7_17 H7C_17 109.5 . . ?
H7A_17 C7_17 H7C_17 109.5 . . ?
H7B_17 C7_17 H7C_17 109.5 . . ?
C3_17 C8_17 H8A_17 109.5 . . ?
C3_17 C8_17 H8B_17 109.5 . . ?
H8A_17 C8_17 H8B_17 109.5 . . ?
C3_17 C8_17 H8C_17 109.5 . . ?
H8A_17 C8_17 H8C_17 109.5 . . ?
H8B_17 C8_17 H8C_17 109.5 . . ?
C2_17 C9_17 H9A_17 109.5 . . ?
C2_17 C9_17 H9B_17 109.5 . . ?
H9A_17 C9_17 H9B_17 109.5 . . ?
C2_17 C9_17 H9C_17 109.5 . . ?
H9A_17 C9_17 H9C_17 109.5 . . ?
H9B_17 C9_17 H9C_17 109.5 . . ?
C1_17 C10_17 H10A_17 109.5 . . ?
C1_17 C10_17 H10B_17 109.5 . . ?
H10A_17 C10_17 H10B_17 109.5 . . ?
C1_17 C10_17 H10C_17 109.5 . . ?
H10A_17 C10_17 H10C_17 109.5 . . ?
H10B_17 C10_17 H10C_17 109.5 . . ?
C2_18 C1_18 C5_18 108.3(6) . . ?
C2_18 C1_18 C10_18 127.7(7) . . ?
C5_18 C1_18 C10_18 123.8(7) . . ?
C2_18 C1_18 Al4 73.9(3) . . ?
C5_18 C1_18 Al4 73.3(4) . . ?
C10_18 C1_18 Al4 122.9(5) . . ?
C1_18 C2_18 C3_18 107.4(6) . . ?
C1_18 C2_18 C9_18 127.0(6) . . ?
C3_18 C2_18 C9_18 125.5(6) . . ?
C1_18 C2_18 Al4 70.4(3) . . ?
C3_18 C2_18 Al4 74.1(3) . . ?
C9_18 C2_18 Al4 124.7(5) . . ?
C4_18 C3_18 C2_18 108.8(6) . . ?
C4_18 C3_18 C8_18 125.7(7) . . ?
C2_18 C3_18 C8_18 125.0(6) . . ?
C4_18 C3_18 Al4 72.5(4) . . ?
C2_18 C3_18 Al4 70.8(3) . . ?
C8_18 C3_18 Al4 129.0(5) . . ?
C3_18 C4_18 C5_18 107.6(6) . . ?
C3_18 C4_18 C7_18 127.1(7) . . ?
C5_18 C4_18 C7_18 125.2(7) . . ?
C3_18 C4_18 Al4 72.8(4) . . ?
C5_18 C4_18 Al4 70.5(4) . . ?
C7_18 C4_18 Al4 125.7(6) . . ?
C4_18 C5_18 C1_18 107.9(6) . . ?
C4_18 C5_18 C6_18 127.8(7) . . ?
C1_18 C5_18 C6_18 124.1(7) . . ?
C4_18 C5_18 Al4 74.2(5) . . ?
C1_18 C5_18 Al4 70.6(4) . . ?
C6_18 C5_18 Al4 124.4(6) . . ?
C5_18 C6_18 H6A_18 109.5 . . ?
C5_18 C6_18 H6B_18 109.5 . . ?
H6A_18 C6_18 H6B_18 109.5 . . ?
C5_18 C6_18 H6C_18 109.5 . . ?
H6A_18 C6_18 H6C_18 109.5 . . ?
H6B_18 C6_18 H6C_18 109.5 . . ?
C4_18 C7_18 H7A_18 109.5 . . ?
C4_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C4_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C3_18 C8_18 H8A_18 109.5 . . ?
C3_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C3_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C2_18 C9_18 H9A_18 109.5 . . ?
C2_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C2_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C1_18 C10_18 H10A_18 109.5 . . ?
C1_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C1_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C5_19 C1_19 C2_19 107.3(6) . . ?
C5_19 C1_19 C10_19 125.6(6) . . ?
C2_19 C1_19 C10_19 127.0(6) . . ?
C5_19 C1_19 Al5 74.9(4) . . ?
C2_19 C1_19 Al5 71.7(3) . . ?
C10_19 C1_19 Al5 121.9(5) . . ?
C3_19 C2_19 C1_19 107.8(6) . . ?
C3_19 C2_19 C9_19 125.5(7) . . ?
C1_19 C2_19 C9_19 126.6(7) . . ?
C3_19 C2_19 Al5 74.8(4) . . ?
C1_19 C2_19 Al5 72.6(3) . . ?
C9_19 C2_19 Al5 122.0(4) . . ?
C2_19 C3_19 C4_19 109.0(6) . . ?
C2_19 C3_19 C8_19 125.0(8) . . ?
C4_19 C3_19 C8_19 125.7(8) . . ?
C2_19 C3_19 Al5 70.6(3) . . ?
C4_19 C3_19 Al5 74.5(4) . . ?
C8_19 C3_19 Al5 125.9(5) . . ?
C5_19 C4_19 C3_19 106.8(6) . . ?
C5_19 C4_19 C7_19 126.9(7) . . ?
C3_19 C4_19 C7_19 126.2(7) . . ?
C5_19 C4_19 Al5 71.8(4) . . ?
C3_19 C4_19 Al5 71.1(4) . . ?
C7_19 C4_19 Al5 124.9(5) . . ?
C1_19 C5_19 C4_19 109.1(6) . . ?
C1_19 C5_19 C6_19 125.9(6) . . ?
C4_19 C5_19 C6_19 124.8(6) . . ?
C1_19 C5_19 Al5 70.4(4) . . ?
C4_19 C5_19 Al5 74.0(4) . . ?
C6_19 C5_19 Al5 125.5(5) . . ?
C5_19 C6_19 H6A_19 109.5 . . ?
C5_19 C6_19 H6B_19 109.5 . . ?
H6A_19 C6_19 H6B_19 109.5 . . ?
C5_19 C6_19 H6C_19 109.5 . . ?
H6A_19 C6_19 H6C_19 109.5 . . ?
H6B_19 C6_19 H6C_19 109.5 . . ?
C4_19 C7_19 H7A_19 109.5 . . ?
C4_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
C4_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
C3_19 C8_19 H8A_19 109.5 . . ?
C3_19 C8_19 H8B_19 109.5 . . ?
H8A_19 C8_19 H8B_19 109.5 . . ?
C3_19 C8_19 H8C_19 109.5 . . ?
H8A_19 C8_19 H8C_19 109.5 . . ?
H8B_19 C8_19 H8C_19 109.5 . . ?
C2_19 C9_19 H9A_19 109.5 . . ?
C2_19 C9_19 H9B_19 109.5 . . ?
H9A_19 C9_19 H9B_19 109.5 . . ?
C2_19 C9_19 H9C_19 109.5 . . ?
H9A_19 C9_19 H9C_19 109.5 . . ?
H9B_19 C9_19 H9C_19 109.5 . . ?
C1_19 C10_19 H10A_19 109.5 . . ?
C1_19 C10_19 H10B_19 109.5 . . ?
H10A_19 C10_19 H10B_19 109.5 . . ?
C1_19 C10_19 H10C_19 109.5 . . ?
H10A_19 C10_19 H10C_19 109.5 . . ?
H10B_19 C10_19 H10C_19 109.5 . . ?
C5_20 C1_20 C2_20 107.0(6) . . ?
C5_20 C1_20 C10_20 127.9(7) . . ?
C2_20 C1_20 C10_20 125.2(7) . . ?
C5_20 C1_20 Al6 73.9(4) . . ?
C2_20 C1_20 Al6 72.1(3) . . ?
C10_20 C1_20 Al6 120.5(5) . . ?
C3_20 C2_20 C1_20 108.3(6) . . ?
C3_20 C2_20 C9_20 125.7(7) . . ?
C1_20 C2_20 C9_20 125.5(7) . . ?
C3_20 C2_20 Al6 75.6(4) . . ?
C1_20 C2_20 Al6 71.5(4) . . ?
C9_20 C2_20 Al6 124.8(5) . . ?
C4_20 C3_20 C2_20 108.5(6) . . ?
C4_20 C3_20 C8_20 127.0(8) . . ?
C2_20 C3_20 C8_20 124.2(7) . . ?
C4_20 C3_20 Al6 73.7(4) . . ?
C2_20 C3_20 Al6 69.1(4) . . ?
C8_20 C3_20 Al6 127.6(6) . . ?
C3_20 C4_20 C5_20 107.0(6) . . ?
C3_20 C4_20 C7_20 127.8(7) . . ?
C5_20 C4_20 C7_20 124.6(7) . . ?
C3_20 C4_20 Al6 71.9(4) . . ?
C5_20 C4_20 Al6 69.7(5) . . ?
C7_20 C4_20 Al6 130.4(6) . . ?
C1_20 C5_20 C4_20 109.2(6) . . ?
C1_20 C5_20 C6_20 126.0(7) . . ?
C4_20 C5_20 C6_20 124.7(7) . . ?
C1_20 C5_20 Al6 70.6(4) . . ?
C4_20 C5_20 Al6 75.2(5) . . ?
C6_20 C5_20 Al6 122.5(6) . . ?
C5_20 C6_20 H6A_20 109.5 . . ?
C5_20 C6_20 H6B_20 109.5 . . ?
H6A_20 C6_20 H6B_20 109.5 . . ?
C5_20 C6_20 H6C_20 109.5 . . ?
H6A_20 C6_20 H6C_20 109.5 . . ?
H6B_20 C6_20 H6C_20 109.5 . . ?
C4_20 C7_20 H7A_20 109.5 . . ?
C4_20 C7_20 H7B_20 109.5 . . ?
H7A_20 C7_20 H7B_20 109.5 . . ?
C4_20 C7_20 H7C_20 109.5 . . ?
H7A_20 C7_20 H7C_20 109.5 . . ?
H7B_20 C7_20 H7C_20 109.5 . . ?
C3_20 C8_20 H8A_20 109.5 . . ?
C3_20 C8_20 H8B_20 109.5 . . ?
H8A_20 C8_20 H8B_20 109.5 . . ?
C3_20 C8_20 H8C_20 109.5 . . ?
H8A_20 C8_20 H8C_20 109.5 . . ?
H8B_20 C8_20 H8C_20 109.5 . . ?
C2_20 C9_20 H9A_20 109.5 . . ?
C2_20 C9_20 H9B_20 109.5 . . ?
H9A_20 C9_20 H9B_20 109.5 . . ?
C2_20 C9_20 H9C_20 109.5 . . ?
H9A_20 C9_20 H9C_20 109.5 . . ?
H9B_20 C9_20 H9C_20 109.5 . . ?
C1_20 C10_20 H10A_20 109.5 . . ?
C1_20 C10_20 H10B_20 109.5 . . ?
H10A_20 C10_20 H10B_20 109.5 . . ?
C1_20 C10_20 H10C_20 109.5 . . ?
H10A_20 C10_20 H10C_20 109.5 . . ?
H10B_20 C10_20 H10C_20 109.5 . . ?
C1_10 O1_10 Al8 142(3) . . ?
O1_10 C1_10 C4_10 111.0(17) . . ?
O1_10 C1_10 C2_10 111.2(17) . . ?
C4_10 C1_10 C2_10 113.6(13) . . ?
O1_10 C1_10 C3_10 106.5(17) . . ?
C4_10 C1_10 C3_10 108.7(12) . . ?
C2_10 C1_10 C3_10 105.5(12) . . ?
F1_10 C2_10 F2_10 107.2(16) . . ?
F1_10 C2_10 F3_10 107.4(17) . . ?
F2_10 C2_10 F3_10 105.6(15) . . ?
F1_10 C2_10 C1_10 113.8(15) . . ?
F2_10 C2_10 C1_10 111.0(14) . . ?
F3_10 C2_10 C1_10 111.3(14) . . ?
F4_10 C3_10 F6_10 107.3(16) . . ?
F4_10 C3_10 F5_10 112.5(18) . . ?
F6_10 C3_10 F5_10 110.6(17) . . ?
F4_10 C3_10 C1_10 107.6(15) . . ?
F6_10 C3_10 C1_10 109.2(15) . . ?
F5_10 C3_10 C1_10 109.5(15) . . ?
F9_10 C4_10 F8_10 106.6(16) . . ?
F9_10 C4_10 F7_10 108.7(17) . . ?
F8_10 C4_10 F7_10 106.3(16) . . ?
F9_10 C4_10 C1_10 113.2(15) . . ?
F8_10 C4_10 C1_10 110.0(15) . . ?
F7_10 C4_10 C1_10 111.7(15) . . ?
C1_21 O1_21 Al8 154(2) . . ?
O1_21 C1_21 C2_21 110.5(15) . . ?
O1_21 C1_21 C3_21 112.6(16) . . ?
C2_21 C1_21 C3_21 109.9(13) . . ?
O1_21 C1_21 C4_21 104.1(15) . . ?
C2_21 C1_21 C4_21 112.6(13) . . ?
C3_21 C1_21 C4_21 107.0(13) . . ?
F1_21 C2_21 F2_21 107.8(18) . . ?
F1_21 C2_21 F3_21 108.8(18) . . ?
F2_21 C2_21 F3_21 107.6(17) . . ?
F1_21 C2_21 C1_21 111.2(16) . . ?
F2_21 C2_21 C1_21 111.5(16) . . ?
F3_21 C2_21 C1_21 109.9(16) . . ?
F4_21 C3_21 F5_21 107.4(18) . . ?
F4_21 C3_21 F6_21 107.0(17) . . ?
F5_21 C3_21 F6_21 111.1(18) . . ?
F4_21 C3_21 C1_21 113.5(16) . . ?
F5_21 C3_21 C1_21 108.1(16) . . ?
F6_21 C3_21 C1_21 109.8(16) . . ?
F8_21 C4_21 F7_21 112.2(18) . . ?
F8_21 C4_21 F9_21 106.5(17) . . ?
F7_21 C4_21 F9_21 110.2(18) . . ?
F8_21 C4_21 C1_21 114.1(17) . . ?
F7_21 C4_21 C1_21 107.5(16) . . ?
F9_21 C4_21 C1_21 106.2(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N4 2.305(6) . ?
Ga1 N3 2.306(5) . ?
Ga1 N1 2.350(7) . ?
Ga1 Al1 2.736(2) . ?
Ga1 Al3 2.744(3) . ?
Ga1 Al2 2.759(2) . ?
Ga2 N2 2.317(6) . ?
Ga2 N5 2.328(7) . ?
Ga2 N6 2.343(7) . ?
Ga2 Al6 2.726(3) . ?
Ga2 Al5 2.728(2) . ?
Ga2 Al4 2.759(3) . ?
Al1 C2_16 2.309(6) . ?
Al1 C3_16 2.338(6) . ?
Al1 C1_16 2.365(6) . ?
Al1 C4_16 2.411(7) . ?
Al1 C5_16 2.421(7) . ?
Al1 Al3 2.765(3) . ?
Al1 Al2 2.783(3) . ?
Al2 C5_15 2.316(8) . ?
Al2 C4_15 2.317(7) . ?
Al2 C3_15 2.332(7) . ?
Al2 C2_15 2.367(7) . ?
Al2 C1_15 2.368(8) . ?
Al2 Al3 2.823(3) . ?
Al3 C3_17 2.288(8) . ?
Al3 C4_17 2.321(8) . ?
Al3 C2_17 2.325(7) . ?
Al3 C5_17 2.393(8) . ?
Al3 C1_17 2.399(7) . ?
Al4 C1_18 2.280(7) . ?
Al4 C5_18 2.315(8) . ?
Al4 C2_18 2.325(6) . ?
Al4 C4_18 2.363(8) . ?
Al4 C3_18 2.367(7) . ?
Al4 Al5 2.788(3) . ?
Al4 Al6 2.833(3) . ?
Al5 C2_19 2.325(6) . ?
Al5 C1_19 2.338(7) . ?
Al5 C3_19 2.380(6) . ?
Al5 C5_19 2.396(6) . ?
Al5 C4_19 2.424(7) . ?
Al5 Al6 2.769(3) . ?
Al6 C1_20 2.286(7) . ?
Al6 C2_20 2.293(7) . ?
Al6 C5_20 2.328(8) . ?
Al6 C3_20 2.378(7) . ?
Al6 C4_20 2.400(9) . ?
Al7 O1_8 1.710(5) . ?
Al7 O1_6 1.719(12) . ?
Al7 O1_5 1.722(5) . ?
Al7 O1_12 1.73(3) . ?
Al7 O1_7 1.739(6) . ?
Al7 O1_14 1.88(3) . ?
Al8 O1_9 1.52(3) . ?
Al8 O1_13 1.618(14) . ?
Al8 O1_4 1.685(18) . ?
Al8 O1_3 1.695(16) . ?
Al8 O1_10 1.70(3) . ?
Al8 O1_2 1.703(9) . ?
Al8 O1_11 1.749(15) . ?
Al8 O1_1 1.756(7) . ?
Al8 O1_21 1.80(2) . ?
N1 C1 1.448(10) . ?
N1 C2 1.474(10) . ?
N1 C9 1.486(10) . ?
N2 C13 1.475(11) . ?
N2 C17 1.482(9) . ?
N2 C12 1.489(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.524(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C3 1.453(10) . ?
N3 C5 1.475(8) . ?
N3 C4 1.484(10) . ?
N4 C6 1.466(10) . ?
N4 C8 1.482(10) . ?
N4 C7 1.485(10) . ?
N5 C10 1.471(11) . ?
N5 C11 1.476(10) . ?
N5 C18 1.495(12) . ?
N6 C15 1.452(11) . ?
N6 C14 1.464(10) . ?
N6 C16 1.491(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C6 1.531(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.500(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.517(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.487(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O1_1 C1_1 1.352(9) . ?
C1_1 C3_1 1.540(10) . ?
C1_1 C2_1 1.558(9) . ?
C1_1 C4_1 1.568(9) . ?
C2_1 F1_1 1.313(9) . ?
C2_1 F3_1 1.325(9) . ?
C2_1 F2_1 1.340(9) . ?
C3_1 F6_1 1.324(9) . ?
C3_1 F5_1 1.328(9) . ?
C3_1 F4_1 1.330(9) . ?
C4_1 F9_1 1.318(9) . ?
C4_1 F8_1 1.319(9) . ?
C4_1 F7_1 1.325(10) . ?
O1_2 C1_2 1.373(11) . ?
C1_2 C4_2 1.526(12) . ?
C1_2 C3_2 1.542(12) . ?
C1_2 C2_2 1.556(12) . ?
C2_2 F2_2 1.327(12) . ?
C2_2 F1_2 1.327(12) . ?
C2_2 F3_2 1.335(12) . ?
C3_2 F5_2 1.318(12) . ?
C3_2 F4_2 1.333(12) . ?
C3_2 F6_2 1.335(11) . ?
C4_2 F9_2 1.322(12) . ?
C4_2 F8_2 1.323(12) . ?
C4_2 F7_2 1.349(12) . ?
O1_3 C1_3 1.333(12) . ?
C1_3 C3_3 1.532(11) . ?
C1_3 C2_3 1.544(12) . ?
C1_3 C4_3 1.572(12) . ?
C2_3 F2_3 1.313(12) . ?
C2_3 F3_3 1.323(12) . ?
C2_3 F1_3 1.331(12) . ?
C3_3 F4_3 1.328(12) . ?
C3_3 F5_3 1.334(12) . ?
C3_3 F6_3 1.345(12) . ?
C4_3 F8_3 1.301(12) . ?
C4_3 F7_3 1.323(12) . ?
C4_3 F9_3 1.338(12) . ?
O1_4 C1_4 1.368(12) . ?
C1_4 C3_4 1.546(12) . ?
C1_4 C2_4 1.549(12) . ?
C1_4 C4_4 1.555(12) . ?
C2_4 F3_4 1.319(13) . ?
C2_4 F2_4 1.329(12) . ?
C2_4 F1_4 1.345(13) . ?
C3_4 F4_4 1.326(12) . ?
C3_4 F6_4 1.339(12) . ?
C3_4 F5_4 1.339(13) . ?
C4_4 F9_4 1.333(13) . ?
C4_4 F8_4 1.336(12) . ?
C4_4 F7_4 1.345(13) . ?
O1_5 C1_5 1.345(7) . ?
C1_5 C3_5 1.532(8) . ?
C1_5 C4_5 1.558(9) . ?
C1_5 C2_5 1.566(9) . ?
C2_5 F1_5 1.316(8) . ?
C2_5 F2_5 1.326(8) . ?
C2_5 F3_5 1.346(9) . ?
C3_5 F6_5 1.317(8) . ?
C3_5 F4_5 1.332(8) . ?
C3_5 F5_5 1.350(9) . ?
C4_5 F9_5 1.304(9) . ?
C4_5 F7_5 1.345(9) . ?
C4_5 F8_5 1.355(8) . ?
O1_6 C1_6 1.340(10) . ?
C1_6 C4_6 1.544(11) . ?
C1_6 C2_6 1.551(11) . ?
C1_6 C3_6 1.565(11) . ?
C2_6 F1_6 1.320(11) . ?
C2_6 F3_6 1.338(11) . ?
C2_6 F2_6 1.344(11) . ?
C3_6 F6_6 1.319(11) . ?
C3_6 F4_6 1.334(11) . ?
C3_6 F5_6 1.345(11) . ?
C4_6 F8_6 1.338(11) . ?
C4_6 F9_6 1.339(11) . ?
C4_6 F7_6 1.349(11) . ?
O1_7 C1_7 1.367(7) . ?
C1_7 C4_7 1.539(9) . ?
C1_7 C2_7 1.540(9) . ?
C1_7 C3_7 1.560(9) . ?
C2_7 F1_7 1.324(8) . ?
C2_7 F2_7 1.335(8) . ?
C2_7 F3_7 1.340(9) . ?
C3_7 F4_7 1.331(8) . ?
C3_7 F6_7 1.337(8) . ?
C3_7 F5_7 1.337(9) . ?
C4_7 F7_7 1.338(9) . ?
C4_7 F9_7 1.340(9) . ?
C4_7 F8_7 1.352(8) . ?
O1_8 C1_8 1.358(8) . ?
C1_8 C4_8 1.542(8) . ?
C1_8 C2_8 1.545(8) . ?
C1_8 C3_8 1.568(8) . ?
C2_8 F3_8 1.318(8) . ?
C2_8 F1_8 1.328(8) . ?
C2_8 F2_8 1.355(8) . ?
C3_8 F6_8 1.308(8) . ?
C3_8 F4_8 1.330(7) . ?
C3_8 F5_8 1.344(8) . ?
C4_8 F9_8 1.325(8) . ?
C4_8 F8_8 1.330(8) . ?
C4_8 F7_8 1.342(7) . ?
O1_9 C1_9 1.366(14) . ?
C1_9 C3_9 1.542(13) . ?
C1_9 C4_9 1.547(13) . ?
C1_9 C2_9 1.556(13) . ?
C2_9 F3_9 1.328(14) . ?
C2_9 F2_9 1.329(14) . ?
C2_9 F1_9 1.339(14) . ?
C3_9 F5_9 1.330(14) . ?
C3_9 F4_9 1.335(14) . ?
C3_9 F6_9 1.343(14) . ?
C4_9 F9_9 1.327(14) . ?
C4_9 F7_9 1.329(14) . ?
C4_9 F8_9 1.329(14) . ?
O1_11 C1_11 1.340(12) . ?
C1_11 C4_11 1.536(12) . ?
C1_11 C3_11 1.547(12) . ?
C1_11 C2_11 1.555(12) . ?
C2_11 F1_11 1.305(12) . ?
C2_11 F2_11 1.322(12) . ?
C2_11 F3_11 1.323(12) . ?
C3_11 F4_11 1.320(12) . ?
C3_11 F6_11 1.322(12) . ?
C3_11 F5_11 1.326(12) . ?
C4_11 F8_11 1.325(12) . ?
C4_11 F9_11 1.325(12) . ?
C4_11 F7_11 1.354(13) . ?
O1_13 C1_13 1.350(13) . ?
C1_13 C4_13 1.537(12) . ?
C1_13 C3_13 1.539(12) . ?
C1_13 C2_13 1.561(13) . ?
C2_13 F2_13 1.319(13) . ?
C2_13 F1_13 1.338(13) . ?
C2_13 F3_13 1.339(13) . ?
C3_13 F5_13 1.329(13) . ?
C3_13 F4_13 1.338(13) . ?
C3_13 F6_13 1.339(13) . ?
C4_13 F9_13 1.330(13) . ?
C4_13 F7_13 1.334(13) . ?
C4_13 F8_13 1.348(13) . ?
O1_12 C1_12 1.350(14) . ?
C1_12 C2_12 1.553(13) . ?
C1_12 C3_12 1.554(13) . ?
C1_12 C4_12 1.556(13) . ?
C2_12 F3_12 1.328(14) . ?
C2_12 F1_12 1.338(14) . ?
C2_12 F2_12 1.340(14) . ?
C3_12 F6_12 1.326(14) . ?
C3_12 F4_12 1.329(14) . ?
C3_12 F5_12 1.340(14) . ?
C4_12 F7_12 1.318(14) . ?
C4_12 F8_12 1.327(14) . ?
C4_12 F9_12 1.344(14) . ?
O1_14 C1_14 1.360(15) . ?
C1_14 C2_14 1.543(13) . ?
C1_14 C3_14 1.551(13) . ?
C1_14 C4_14 1.553(13) . ?
C2_14 F2_14 1.331(14) . ?
C2_14 F1_14 1.335(14) . ?
C2_14 F3_14 1.339(14) . ?
C3_14 F5_14 1.327(14) . ?
C3_14 F4_14 1.329(14) . ?
C3_14 F6_14 1.338(14) . ?
C4_14 F8_14 1.324(14) . ?
C4_14 F7_14 1.325(14) . ?
C4_14 F9_14 1.339(14) . ?
C1_15 C5_15 1.409(9) . ?
C1_15 C2_15 1.416(8) . ?
C1_15 C10_15 1.510(9) . ?
C2_15 C3_15 1.421(9) . ?
C2_15 C9_15 1.502(9) . ?
C3_15 C4_15 1.422(8) . ?
C3_15 C8_15 1.500(8) . ?
C4_15 C5_15 1.434(8) . ?
C4_15 C7_15 1.484(9) . ?
C5_15 C6_15 1.500(8) . ?
C6_15 H6A_15 0.9800 . ?
C6_15 H6B_15 0.9800 . ?
C6_15 H6C_15 0.9800 . ?
C7_15 H7A_15 0.9800 . ?
C7_15 H7B_15 0.9800 . ?
C7_15 H7C_15 0.9800 . ?
C8_15 H8A_15 0.9800 . ?
C8_15 H8B_15 0.9800 . ?
C8_15 H8C_15 0.9800 . ?
C9_15 H9A_15 0.9800 . ?
C9_15 H9B_15 0.9800 . ?
C9_15 H9C_15 0.9800 . ?
C10_15 H10A_15 0.9800 . ?
C10_15 H10B_15 0.9800 . ?
C10_15 H10C_15 0.9800 . ?
C1_16 C5_16 1.419(8) . ?
C1_16 C2_16 1.422(8) . ?
C1_16 C10_16 1.510(8) . ?
C2_16 C3_16 1.425(8) . ?
C2_16 C9_16 1.494(9) . ?
C3_16 C4_16 1.415(9) . ?
C3_16 C8_16 1.494(8) . ?
C4_16 C5_16 1.411(8) . ?
C4_16 C7_16 1.495(9) . ?
C5_16 C6_16 1.495(9) . ?
C6_16 H6A_16 0.9800 . ?
C6_16 H6B_16 0.9800 . ?
C6_16 H6C_16 0.9800 . ?
C7_16 H7A_16 0.9800 . ?
C7_16 H7B_16 0.9800 . ?
C7_16 H7C_16 0.9800 . ?
C8_16 H8A_16 0.9800 . ?
C8_16 H8B_16 0.9800 . ?
C8_16 H8C_16 0.9800 . ?
C9_16 H9A_16 0.9800 . ?
C9_16 H9B_16 0.9800 . ?
C9_16 H9C_16 0.9800 . ?
C10_16 H10A_16 0.9800 . ?
C10_16 H10B_16 0.9800 . ?
C10_16 H10C_16 0.9800 . ?
C1_17 C5_17 1.402(9) . ?
C1_17 C2_17 1.416(8) . ?
C1_17 C10_17 1.514(9) . ?
C2_17 C3_17 1.412(8) . ?
C2_17 C9_17 1.518(8) . ?
C3_17 C4_17 1.417(9) . ?
C3_17 C8_17 1.498(8) . ?
C4_17 C5_17 1.426(9) . ?
C4_17 C7_17 1.479(9) . ?
C5_17 C6_17 1.496(9) . ?
C6_17 H6A_17 0.9800 . ?
C6_17 H6B_17 0.9800 . ?
C6_17 H6C_17 0.9800 . ?
C7_17 H7A_17 0.9800 . ?
C7_17 H7B_17 0.9800 . ?
C7_17 H7C_17 0.9800 . ?
C8_17 H8A_17 0.9800 . ?
C8_17 H8B_17 0.9800 . ?
C8_17 H8C_17 0.9800 . ?
C9_17 H9A_17 0.9800 . ?
C9_17 H9B_17 0.9800 . ?
C9_17 H9C_17 0.9800 . ?
C10_17 H10A_17 0.9800 . ?
C10_17 H10B_17 0.9800 . ?
C10_17 H10C_17 0.9800 . ?
C1_18 C2_18 1.413(8) . ?
C1_18 C5_18 1.421(9) . ?
C1_18 C10_18 1.525(9) . ?
C2_18 C3_18 1.416(8) . ?
C2_18 C9_18 1.509(8) . ?
C3_18 C4_18 1.412(9) . ?
C3_18 C8_18 1.512(9) . ?
C4_18 C5_18 1.416(9) . ?
C4_18 C7_18 1.502(9) . ?
C5_18 C6_18 1.486(9) . ?
C6_18 H6A_18 0.9800 . ?
C6_18 H6B_18 0.9800 . ?
C6_18 H6C_18 0.9800 . ?
C7_18 H7A_18 0.9800 . ?
C7_18 H7B_18 0.9800 . ?
C7_18 H7C_18 0.9800 . ?
C8_18 H8A_18 0.9800 . ?
C8_18 H8B_18 0.9800 . ?
C8_18 H8C_18 0.9800 . ?
C9_18 H9A_18 0.9800 . ?
C9_18 H9B_18 0.9800 . ?
C9_18 H9C_18 0.9800 . ?
C10_18 H10A_18 0.9800 . ?
C10_18 H10B_18 0.9800 . ?
C10_18 H10C_18 0.9800 . ?
C1_19 C5_19 1.412(8) . ?
C1_19 C2_19 1.430(8) . ?
C1_19 C10_19 1.499(9) . ?
C2_19 C3_19 1.403(9) . ?
C2_19 C9_19 1.503(8) . ?
C3_19 C4_19 1.423(9) . ?
C3_19 C8_19 1.516(9) . ?
C4_19 C5_19 1.415(8) . ?
C4_19 C7_19 1.495(9) . ?
C5_19 C6_19 1.504(8) . ?
C6_19 H6A_19 0.9800 . ?
C6_19 H6B_19 0.9800 . ?
C6_19 H6C_19 0.9800 . ?
C7_19 H7A_19 0.9800 . ?
C7_19 H7B_19 0.9800 . ?
C7_19 H7C_19 0.9800 . ?
C8_19 H8A_19 0.9800 . ?
C8_19 H8B_19 0.9800 . ?
C8_19 H8C_19 0.9800 . ?
C9_19 H9A_19 0.9800 . ?
C9_19 H9B_19 0.9800 . ?
C9_19 H9C_19 0.9800 . ?
C10_19 H10A_19 0.9800 . ?
C10_19 H10B_19 0.9800 . ?
C10_19 H10C_19 0.9800 . ?
C1_20 C5_20 1.410(9) . ?
C1_20 C2_20 1.429(8) . ?
C1_20 C10_20 1.503(9) . ?
C2_20 C3_20 1.418(9) . ?
C2_20 C9_20 1.508(9) . ?
C3_20 C4_20 1.415(9) . ?
C3_20 C8_20 1.501(9) . ?
C4_20 C5_20 1.429(9) . ?
C4_20 C7_20 1.496(9) . ?
C5_20 C6_20 1.500(9) . ?
C6_20 H6A_20 0.9800 . ?
C6_20 H6B_20 0.9800 . ?
C6_20 H6C_20 0.9800 . ?
C7_20 H7A_20 0.9800 . ?
C7_20 H7B_20 0.9800 . ?
C7_20 H7C_20 0.9800 . ?
C8_20 H8A_20 0.9800 . ?
C8_20 H8B_20 0.9800 . ?
C8_20 H8C_20 0.9800 . ?
C9_20 H9A_20 0.9800 . ?
C9_20 H9B_20 0.9800 . ?
C9_20 H9C_20 0.9800 . ?
C10_20 H10A_20 0.9800 . ?
C10_20 H10B_20 0.9800 . ?
C10_20 H10C_20 0.9800 . ?
O1_10 C1_10 1.364(14) . ?
C1_10 C4_10 1.542(13) . ?
C1_10 C2_10 1.546(13) . ?
C1_10 C3_10 1.564(13) . ?
C2_10 F1_10 1.322(13) . ?
C2_10 F2_10 1.329(14) . ?
C2_10 F3_10 1.334(14) . ?
C3_10 F4_10 1.328(13) . ?
C3_10 F6_10 1.334(13) . ?
C3_10 F5_10 1.338(13) . ?
C4_10 F9_10 1.328(13) . ?
C4_10 F8_10 1.330(14) . ?
C4_10 F7_10 1.330(14) . ?
O1_21 C1_21 1.358(14) . ?
C1_21 C2_21 1.541(13) . ?
C1_21 C3_21 1.552(13) . ?
C1_21 C4_21 1.558(13) . ?
C2_21 F1_21 1.323(14) . ?
C2_21 F2_21 1.332(14) . ?
C2_21 F3_21 1.340(14) . ?
C3_21 F4_21 1.327(14) . ?
C3_21 F5_21 1.334(14) . ?
C3_21 F6_21 1.343(14) . ?
C4_21 F8_21 1.299(14) . ?
C4_21 F7_21 1.332(14) . ?
C4_21 F9_21 1.346(14) . ?
