#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:49:51 +0300 (Tue, 05 May 2020) $
#$Revision: 251587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126220.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_7126220
loop_
_publ_author_name
'Do, Dinh Cao Huan'
'Protchenko, Andrey V.'
'Fuentes, M Ángeles'
'Hicks, Jamie'
'Vasko, Petra'
'Aldridge, Simon'
_publ_section_title
;
 N-H cleavage vs. Werner complex formation: reactivity of cationic group
 14 tetrelenes towards amines.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4684
_journal_page_last               4687
_journal_paper_doi               10.1039/d0cc00875c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C16 Al F36 O4, C35 H58 Ge N5'
_chemical_formula_sum            'C51 H58 Al F36 Ge N5 O4'
_chemical_formula_weight         1588.59
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                80.757(3)
_cell_angle_beta                 87.515(2)
_cell_angle_gamma                86.337(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2303(3)
_cell_length_b                   14.7524(5)
_cell_length_c                   20.0867(5)
_cell_measurement_reflns_used    13639
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.0010
_cell_measurement_theta_min      3.9110
_cell_volume                     3276.07(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.251
_diffrn_reflns_theta_min         3.474
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0456
_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)+(0.0751P)²+1.4284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11489
_reflns_number_total             13531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00875c2.cif
_cod_data_source_block           331hdjh19_a
_cod_depositor_comments
'Adding full bibliography for 7126216--7126223.cif.'
_cod_database_code               7126220
_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.
;
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.901
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
Ge1 Ge -0.15263(2) 0.20063(2) 0.21227(2) 0.02052(8) Uani 1 1 d . . . . .
Al1 Al 0.50337(5) 0.34056(4) 0.70902(3) 0.02108(13) Uani 1 1 d . . . . .
F1 F 0.14959(18) 0.2944(2) 0.55857(11) 0.0792(8) Uani 1 1 d . . . . .
F2 F 0.15241(16) 0.3250(2) 0.65978(11) 0.0697(7) Uani 1 1 d . . . . .
F3 F 0.2181(2) 0.19241(18) 0.63905(12) 0.0731(7) Uani 1 1 d . . . . .
F4 F 0.3592(2) 0.22162(17) 0.51548(10) 0.0647(6) Uani 1 1 d . . . . .
F5 F 0.51382(16) 0.28958(17) 0.53473(9) 0.0591(5) Uani 1 1 d . . . . .
F6 F 0.4559(2) 0.17694(14) 0.60621(10) 0.0605(5) Uani 1 1 d . . . . .
F7 F 0.4322(3) 0.45659(15) 0.56014(12) 0.0705(6) Uani 1 1 d . . . . .
F8 F 0.2419(2) 0.46717(17) 0.57818(12) 0.0763(7) Uani 1 1 d . . . . .
F9 F 0.3158(3) 0.40910(17) 0.49253(10) 0.0738(7) Uani 1 1 d . . . . .
F10 F 0.75292(19) 0.13611(11) 0.67454(11) 0.0557(5) Uani 1 1 d . . . . .
F11 F 0.76974(17) 0.21127(14) 0.57522(9) 0.0509(4) Uani 1 1 d . . . . .
F12 F 0.91716(15) 0.19630(13) 0.64089(11) 0.0549(5) Uani 1 1 d . . . . .
F13 F 0.7145(2) 0.39245(16) 0.56044(11) 0.0670(6) Uani 1 1 d . . . . .
F14 F 0.89655(17) 0.37664(14) 0.58858(12) 0.0604(5) Uani 1 1 d . . . . .
F15 F 0.7710(2) 0.45929(12) 0.63959(13) 0.0653(6) Uani 1 1 d . . . . .
F16 F 0.92524(15) 0.3232(2) 0.72435(12) 0.0714(7) Uani 1 1 d . . . . .
F17 F 0.75517(16) 0.36284(15) 0.76590(10) 0.0560(5) Uani 1 1 d . . . . .
F18 F 0.8102(2) 0.22072(18) 0.77325(11) 0.0720(6) Uani 1 1 d . . . . .
F19 F 0.5845(2) 0.61122(13) 0.64037(11) 0.0666(6) Uani 1 1 d . . . . .
F20 F 0.67841(16) 0.59485(15) 0.73352(13) 0.0635(6) Uani 1 1 d . . . . .
F21 F 0.5274(2) 0.69327(13) 0.71667(14) 0.0705(6) Uani 1 1 d . . . . .
F22 F 0.60041(18) 0.46677(15) 0.83392(9) 0.0556(5) Uani 1 1 d . . . . .
F23 F 0.50452(17) 0.59571(15) 0.84071(11) 0.0579(5) Uani 1 1 d . . . . .
F24 F 0.4102(2) 0.47067(16) 0.84813(10) 0.0617(5) Uani 1 1 d . . . . .
F25 F 0.3445(2) 0.60127(16) 0.65943(12) 0.0705(6) Uani 1 1 d . . . . .
F26 F 0.31266(15) 0.62528(14) 0.76144(12) 0.0584(5) Uani 1 1 d . . . . .
F27 F 0.28785(15) 0.49190(15) 0.73474(13) 0.0636(6) Uani 1 1 d . . . . .
F28 F 0.5994(2) 0.2307(2) 0.90003(11) 0.0828(8) Uani 1 1 d . . . . .
F29 F 0.4262(3) 0.2791(2) 0.93241(11) 0.0855(8) Uani 1 1 d . . . . .
F30 F 0.4712(3) 0.1344(2) 0.94498(11) 0.0913(9) Uani 1 1 d . . . . .
F31 F 0.2588(2) 0.30440(19) 0.83881(18) 0.0879(9) Uani 1 1 d . . . . .
F32 F 0.2538(2) 0.16489(18) 0.88744(12) 0.0717(7) Uani 1 1 d . . . . .
F33 F 0.2575(2) 0.1962(2) 0.77978(12) 0.0762(7) Uani 1 1 d . . . . .
F34 F 0.4220(3) 0.05028(15) 0.83736(12) 0.0705(6) Uani 1 1 d . . . . .
F35 F 0.4746(2) 0.12793(15) 0.74204(10) 0.0657(6) Uani 1 1 d . . . . .
F36 F 0.5977(2) 0.10118(19) 0.82106(15) 0.0821(7) Uani 1 1 d . . . . .
O1 O 0.38469(14) 0.32404(12) 0.66210(8) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.63240(14) 0.29579(11) 0.67387(8) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.52133(14) 0.45580(12) 0.71206(9) 0.0306(3) Uani 1 1 d . . . . .
O4 O 0.48017(16) 0.28653(13) 0.79096(8) 0.0338(4) Uani 1 1 d . . . . .
N1 N -0.08024(15) 0.30813(12) 0.15911(8) 0.0209(3) Uani 1 1 d . . . . .
N2 N -0.08905(15) 0.22223(12) 0.29723(8) 0.0211(3) Uani 1 1 d . . . . .
N3 N -0.01818(19) 0.45904(14) 0.14349(10) 0.0305(4) Uani 1 1 d . . . . .
N4 N -0.03340(19) 0.31769(14) 0.37236(10) 0.0296(4) Uani 1 1 d . . . . .
N5 N 0.00223(17) 0.11344(13) 0.19043(9) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.046158 0.146574 0.157078 0.031 Uiso 1 1 calc R U . . .
H5B H 0.047116 0.103452 0.227839 0.031 Uiso 1 1 calc R U . . .
C1 C -0.05433(19) 0.29588(14) 0.09003(10) 0.0229(4) Uani 1 1 d . . . . .
C2 C -0.1501(2) 0.28687(15) 0.04850(11) 0.0248(4) Uani 1 1 d . . . . .
C3 C -0.1229(2) 0.26095(17) -0.01480(11) 0.0311(5) Uani 1 1 d . . . . .
H3 H -0.186245 0.253669 -0.042997 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0070(2) 0.24578(18) -0.03720(12) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.009046 0.227103 -0.079959 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0864(2) 0.25788(18) 0.00296(12) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.166310 0.249014 -0.013364 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0656(2) 0.28278(15) 0.06677(11) 0.0257(4) Uani 1 1 d . . . . .
C7 C 0.1731(2) 0.29923(18) 0.10628(12) 0.0311(5) Uani 1 1 d . . . . .
H7 H 0.144406 0.308518 0.152653 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2298(2) 0.3874(2) 0.07157(14) 0.0424(6) Uani 1 1 d . . . . .
H8A H 0.264191 0.377899 0.027364 0.064 Uiso 1 1 calc R U . . .
H8B H 0.292882 0.402451 0.099542 0.064 Uiso 1 1 calc R U . . .
H8C H 0.168645 0.438212 0.065660 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2690(2) 0.2196(2) 0.11287(15) 0.0433(6) Uani 1 1 d . . . . .
H9A H 0.233533 0.162942 0.134857 0.065 Uiso 1 1 calc R U . . .
H9B H 0.333736 0.233671 0.140046 0.065 Uiso 1 1 calc R U . . .
H9C H 0.300824 0.211295 0.067905 0.065 Uiso 1 1 calc R U . . .
C10 C -0.2810(2) 0.30787(17) 0.06763(12) 0.0295(4) Uani 1 1 d . . . . .
H10 H -0.284240 0.330039 0.112212 0.035 Uiso 1 1 calc R U . . .
C11 C -0.3554(2) 0.2233(2) 0.07446(13) 0.0379(5) Uani 1 1 d . . . . .
H11A H -0.349726 0.198187 0.032048 0.057 Uiso 1 1 calc R U . . .
H11B H -0.439010 0.240918 0.084663 0.057 Uiso 1 1 calc R U . . .
H11C H -0.325127 0.176522 0.111060 0.057 Uiso 1 1 calc R U . . .
C12 C -0.3372(2) 0.38484(19) 0.01529(14) 0.0377(5) Uani 1 1 d . . . . .
H12A H -0.291461 0.439904 0.011929 0.057 Uiso 1 1 calc R U . . .
H12B H -0.419876 0.399290 0.029426 0.057 Uiso 1 1 calc R U . . .
H12C H -0.335817 0.364277 -0.028783 0.057 Uiso 1 1 calc R U . . .
C13 C -0.04426(18) 0.38003(14) 0.18621(10) 0.0221(4) Uani 1 1 d . . . . .
C14 C -0.03526(19) 0.37780(14) 0.25556(11) 0.0240(4) Uani 1 1 d . . . . .
H14 H -0.015262 0.433670 0.268962 0.029 Uiso 1 1 calc R U . . .
C15 C -0.05178(18) 0.30406(14) 0.30827(10) 0.0219(4) Uani 1 1 d . . . . .
C16 C -0.0971(2) 0.49746(17) 0.08900(12) 0.0344(5) Uani 1 1 d . . . . .
H16A H -0.152129 0.451234 0.081846 0.052 Uiso 1 1 calc R U . . .
H16B H -0.049416 0.515301 0.047478 0.052 Uiso 1 1 calc R U . . .
H16C H -0.142826 0.551659 0.101035 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0479(3) 0.52877(18) 0.16817(14) 0.0420(6) Uani 1 1 d . . . . .
H17A H -0.006395 0.564732 0.194793 0.063 Uiso 1 1 calc R U . . .
H17B H 0.081821 0.569700 0.129730 0.063 Uiso 1 1 calc R U . . .
H17C H 0.112351 0.498495 0.196501 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0347(3) 0.39450(18) 0.38433(13) 0.0377(5) Uani 1 1 d . . . . .
H18A H 0.102076 0.402046 0.351630 0.057 Uiso 1 1 calc R U . . .
H18B H 0.064772 0.381846 0.430175 0.057 Uiso 1 1 calc R U . . .
H18C H -0.017094 0.451035 0.379211 0.057 Uiso 1 1 calc R U . . .
C19 C -0.1085(3) 0.27976(18) 0.42987(12) 0.0366(5) Uani 1 1 d . . . . .
H19A H -0.177714 0.253499 0.413717 0.055 Uiso 1 1 calc R U . . .
H19B H -0.135796 0.328721 0.455581 0.055 Uiso 1 1 calc R U . . .
H19C H -0.062416 0.231557 0.458955 0.055 Uiso 1 1 calc R U . . .
C20 C -0.07264(19) 0.13811(14) 0.34478(10) 0.0226(4) Uani 1 1 d . . . . .
C21 C 0.0442(2) 0.10191(15) 0.36120(10) 0.0261(4) Uani 1 1 d . . . . .
C22 C 0.0563(2) 0.01631(17) 0.40227(11) 0.0314(5) Uani 1 1 d . . . . .
H22 H 0.133710 -0.008534 0.414809 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0424(3) -0.03339(16) 0.42522(12) 0.0364(5) Uani 1 1 d . . . . .
H23 H -0.031926 -0.092469 0.451879 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1550(3) 0.00293(17) 0.40935(12) 0.0343(5) Uani 1 1 d . . . . .
H24 H -0.221861 -0.031369 0.425811 0.041 Uiso 1 1 calc R U . . .
C25 C -0.1739(2) 0.08905(16) 0.36963(11) 0.0280(4) Uani 1 1 d . . . . .
C26 C -0.3021(2) 0.12715(18) 0.35830(13) 0.0353(5) Uani 1 1 d . . . . .
H26 H -0.299805 0.190551 0.331842 0.042 Uiso 1 1 calc R U . . .
C27 C -0.3707(3) 0.1336(3) 0.42577(17) 0.0534(8) Uani 1 1 d . . . . .
H27A H -0.377334 0.071742 0.451539 0.080 Uiso 1 1 calc R U . . .
H27B H -0.450700 0.162304 0.416767 0.080 Uiso 1 1 calc R U . . .
H27C H -0.327557 0.170922 0.451852 0.080 Uiso 1 1 calc R U . . .
C28 C -0.3706(2) 0.0682(2) 0.31802(16) 0.0438(6) Uani 1 1 d . . . . .
H28A H -0.328690 0.064909 0.274595 0.066 Uiso 1 1 calc R U . . .
H28B H -0.451357 0.096176 0.310189 0.066 Uiso 1 1 calc R U . . .
H28C H -0.375503 0.006102 0.343641 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1568(2) 0.15238(17) 0.33843(12) 0.0315(5) Uani 1 1 d . . . . .
H29 H 0.134115 0.208281 0.305283 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2525(2) 0.0946(2) 0.30496(15) 0.0422(6) Uani 1 1 d . . . . .
H30A H 0.280842 0.042169 0.337946 0.063 Uiso 1 1 calc R U . . .
H30B H 0.319516 0.132462 0.288496 0.063 Uiso 1 1 calc R U . . .
H30C H 0.218538 0.072090 0.266984 0.063 Uiso 1 1 calc R U . . .
C31 C 0.2122(3) 0.1837(2) 0.39925(15) 0.0437(6) Uani 1 1 d . . . . .
H31A H 0.153554 0.223392 0.420279 0.066 Uiso 1 1 calc R U . . .
H31B H 0.282848 0.218005 0.383879 0.066 Uiso 1 1 calc R U . . .
H31C H 0.235369 0.129739 0.432244 0.066 Uiso 1 1 calc R U . . .
C32 C -0.0120(2) 0.02095(15) 0.16967(12) 0.0304(5) Uani 1 1 d . . . . .
C33 C -0.0962(3) 0.0342(2) 0.11134(15) 0.0471(7) Uani 1 1 d . . . . .
H33A H -0.174944 0.057388 0.126359 0.071 Uiso 1 1 calc R U . . .
H33B H -0.103514 -0.024726 0.095757 0.071 Uiso 1 1 calc R U . . .
H33C H -0.064608 0.078665 0.074253 0.071 Uiso 1 1 calc R U . . .
C34 C 0.1105(3) -0.0173(2) 0.14756(18) 0.0487(7) Uani 1 1 d . . . . .
H34A H 0.144120 0.026291 0.110618 0.073 Uiso 1 1 calc R U . . .
H34B H 0.102093 -0.076239 0.132151 0.073 Uiso 1 1 calc R U . . .
H34C H 0.163725 -0.026456 0.185748 0.073 Uiso 1 1 calc R U . . .
C35 C -0.0608(3) -0.04155(17) 0.23061(14) 0.0411(6) Uani 1 1 d . . . . .
H35A H -0.006710 -0.045142 0.268050 0.062 Uiso 1 1 calc R U . . .
H35B H -0.067595 -0.103178 0.219312 0.062 Uiso 1 1 calc R U . . .
H35C H -0.139777 -0.016788 0.243911 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3401(2) 0.31836(18) 0.60179(11) 0.0297(5) Uani 1 1 d . . . . .
C37 C 0.2131(3) 0.2816(3) 0.61511(16) 0.0515(8) Uani 1 1 d . . . . .
C38 C 0.4182(3) 0.2500(2) 0.56439(14) 0.0421(6) Uani 1 1 d . . . . .
C39 C 0.3320(3) 0.4142(2) 0.55684(16) 0.0508(7) Uani 1 1 d . . . . .
C40 C 0.75132(19) 0.29815(15) 0.66548(12) 0.0257(4) Uani 1 1 d . . . . .
C41 C 0.7991(2) 0.20926(17) 0.63859(13) 0.0328(5) Uani 1 1 d . . . . .
C42 C 0.7841(3) 0.38272(19) 0.61245(16) 0.0421(6) Uani 1 1 d . . . . .
C43 C 0.8125(2) 0.3022(2) 0.73287(15) 0.0417(6) Uani 1 1 d . . . . .
C44 C 0.4882(2) 0.53175(17) 0.73850(14) 0.0330(5) Uani 1 1 d . . . . .
C45 C 0.5704(3) 0.6092(2) 0.70708(19) 0.0506(7) Uani 1 1 d . . . . .
C46 C 0.5017(3) 0.5158(2) 0.81651(16) 0.0451(6) Uani 1 1 d . . . . .
C47 C 0.3556(3) 0.5630(2) 0.72414(18) 0.0468(7) Uani 1 1 d . . . . .
C48 C 0.4391(2) 0.2127(2) 0.83185(12) 0.0372(5) Uani 1 1 d . . . . .
C49 C 0.4861(4) 0.2132(3) 0.90314(15) 0.0603(9) Uani 1 1 d . . . . .
C50 C 0.2999(3) 0.2201(3) 0.83551(18) 0.0555(8) Uani 1 1 d . . . . .
C51 C 0.4810(3) 0.1213(2) 0.80744(16) 0.0521(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 N1 93.58(7) . . ?
N2 Ge1 N5 92.70(7) . . ?
N1 Ge1 N5 90.47(7) . . ?
O1 Al1 O2 108.96(8) . . ?
O1 Al1 O4 109.02(9) . . ?
O2 Al1 O4 110.63(9) . . ?
O1 Al1 O3 112.91(9) . . ?
O2 Al1 O3 108.03(8) . . ?
O4 Al1 O3 107.29(9) . . ?
C36 O1 Al1 149.58(15) . . ?
C40 O2 Al1 147.08(15) . . ?
C44 O3 Al1 149.07(17) . . ?
C48 O4 Al1 146.76(16) . . ?
C13 N1 C1 123.60(17) . . ?
C13 N1 Ge1 123.75(14) . . ?
C1 N1 Ge1 112.10(13) . . ?
C15 N2 C20 122.97(17) . . ?
C15 N2 Ge1 124.54(14) . . ?
C20 N2 Ge1 112.11(13) . . ?
C13 N3 C16 120.7(2) . . ?
C13 N3 C17 119.67(19) . . ?
C16 N3 C17 113.1(2) . . ?
C15 N4 C19 122.5(2) . . ?
C15 N4 C18 120.4(2) . . ?
C19 N4 C18 114.11(19) . . ?
C32 N5 Ge1 120.81(15) . . ?
C2 C1 C6 120.64(19) . . ?
C2 C1 N1 118.89(18) . . ?
C6 C1 N1 120.09(19) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C10 118.3(2) . . ?
C1 C2 C10 123.59(19) . . ?
C4 C3 C2 121.8(2) . . ?
C3 C4 C5 119.7(2) . . ?
C4 C5 C6 121.4(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 118.1(2) . . ?
C1 C6 C7 123.5(2) . . ?
C6 C7 C9 113.8(2) . . ?
C6 C7 C8 109.1(2) . . ?
C9 C7 C8 108.9(2) . . ?
C2 C10 C11 112.7(2) . . ?
C2 C10 C12 110.6(2) . . ?
C11 C10 C12 109.2(2) . . ?
N1 C13 N3 118.37(19) . . ?
N1 C13 C14 122.97(19) . . ?
N3 C13 C14 118.65(19) . . ?
C13 C14 C15 128.8(2) . . ?
N2 C15 N4 119.83(19) . . ?
N2 C15 C14 122.16(19) . . ?
N4 C15 C14 117.97(19) . . ?
C25 C20 C21 120.9(2) . . ?
C25 C20 N2 119.01(19) . . ?
C21 C20 N2 119.81(19) . . ?
C22 C21 C20 117.9(2) . . ?
C22 C21 C29 118.3(2) . . ?
C20 C21 C29 123.8(2) . . ?
C23 C22 C21 121.5(2) . . ?
C24 C23 C22 119.9(2) . . ?
C23 C24 C25 121.7(2) . . ?
C24 C25 C20 118.0(2) . . ?
C24 C25 C26 118.3(2) . . ?
C20 C25 C26 123.6(2) . . ?
C25 C26 C28 111.8(2) . . ?
C25 C26 C27 111.4(2) . . ?
C28 C26 C27 108.9(2) . . ?
C21 C29 C30 113.7(2) . . ?
C21 C29 C31 110.0(2) . . ?
C30 C29 C31 108.0(2) . . ?
N5 C32 C35 107.50(19) . . ?
N5 C32 C33 108.36(19) . . ?
C35 C32 C33 111.9(2) . . ?
N5 C32 C34 108.6(2) . . ?
C35 C32 C34 110.2(2) . . ?
C33 C32 C34 110.2(2) . . ?
O1 C36 C39 110.7(2) . . ?
O1 C36 C37 107.5(2) . . ?
C39 C36 C37 109.6(2) . . ?
O1 C36 C38 111.21(19) . . ?
C39 C36 C38 109.3(2) . . ?
C37 C36 C38 108.4(2) . . ?
F2 C37 F3 108.0(3) . . ?
F2 C37 F1 107.4(3) . . ?
F3 C37 F1 107.5(3) . . ?
F2 C37 C36 110.3(3) . . ?
F3 C37 C36 111.4(3) . . ?
F1 C37 C36 112.1(3) . . ?
F6 C38 F5 107.4(3) . . ?
F6 C38 F4 108.1(3) . . ?
F5 C38 F4 106.4(2) . . ?
F6 C38 C36 111.5(2) . . ?
F5 C38 C36 110.8(2) . . ?
F4 C38 C36 112.3(2) . . ?
F9 C39 F7 107.9(3) . . ?
F9 C39 F8 108.0(3) . . ?
F7 C39 F8 107.6(3) . . ?
F9 C39 C36 112.6(3) . . ?
F7 C39 C36 109.8(3) . . ?
F8 C39 C36 110.8(3) . . ?
O2 C40 C41 108.15(18) . . ?
O2 C40 C43 111.87(19) . . ?
C41 C40 C43 108.65(19) . . ?
O2 C40 C42 110.1(2) . . ?
C41 C40 C42 108.52(19) . . ?
C43 C40 C42 109.5(2) . . ?
F10 C41 F11 107.2(2) . . ?
F10 C41 F12 107.3(2) . . ?
F11 C41 F12 107.5(2) . . ?
F10 C41 C40 110.67(19) . . ?
F11 C41 C40 111.2(2) . . ?
F12 C41 C40 112.7(2) . . ?
F13 C42 F15 107.9(3) . . ?
F13 C42 F14 107.2(3) . . ?
F15 C42 F14 107.0(2) . . ?
F13 C42 C40 110.9(2) . . ?
F15 C42 C40 110.4(2) . . ?
F14 C42 C40 113.1(2) . . ?
F17 C43 F16 108.2(2) . . ?
F17 C43 F18 106.7(3) . . ?
F16 C43 F18 107.2(3) . . ?
F17 C43 C40 110.9(2) . . ?
F16 C43 C40 113.2(2) . . ?
F18 C43 C40 110.3(2) . . ?
O3 C44 C45 108.3(2) . . ?
O3 C44 C47 111.3(2) . . ?
C45 C44 C47 109.8(2) . . ?
O3 C44 C46 111.6(2) . . ?
C45 C44 C46 108.1(2) . . ?
C47 C44 C46 107.7(2) . . ?
F19 C45 F20 107.8(3) . . ?
F19 C45 F21 106.9(3) . . ?
F20 C45 F21 107.7(3) . . ?
F19 C45 C44 110.7(3) . . ?
F20 C45 C44 110.5(3) . . ?
F21 C45 C44 113.1(2) . . ?
F22 C46 F24 107.6(3) . . ?
F22 C46 F23 107.5(2) . . ?
F24 C46 F23 107.4(2) . . ?
F22 C46 C44 111.3(2) . . ?
F24 C46 C44 111.0(2) . . ?
F23 C46 C44 111.9(3) . . ?
F27 C47 F26 109.1(3) . . ?
F27 C47 F25 106.9(3) . . ?
F26 C47 F25 106.9(3) . . ?
F27 C47 C44 110.7(2) . . ?
F26 C47 C44 112.5(2) . . ?
F25 C47 C44 110.4(3) . . ?
O4 C48 C51 112.3(2) . . ?
O4 C48 C49 107.5(2) . . ?
C51 C48 C49 109.6(3) . . ?
O4 C48 C50 109.8(3) . . ?
C51 C48 C50 108.6(3) . . ?
C49 C48 C50 109.0(3) . . ?
F28 C49 F30 109.0(4) . . ?
F28 C49 F29 107.3(3) . . ?
F30 C49 F29 105.9(3) . . ?
F28 C49 C48 111.1(3) . . ?
F30 C49 C48 113.1(3) . . ?
F29 C49 C48 110.3(3) . . ?
F31 C50 F32 108.3(3) . . ?
F31 C50 F33 107.5(4) . . ?
F32 C50 F33 106.6(3) . . ?
F31 C50 C48 111.4(3) . . ?
F32 C50 C48 113.1(3) . . ?
F33 C50 C48 109.7(3) . . ?
F35 C51 F34 109.5(3) . . ?
F35 C51 F36 105.8(3) . . ?
F34 C51 F36 106.7(3) . . ?
F35 C51 C48 111.5(3) . . ?
F34 C51 C48 113.3(3) . . ?
F36 C51 C48 109.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N2 1.9577(17) . ?
Ge1 N1 1.9651(17) . ?
Ge1 N5 2.1681(18) . ?
Al1 O1 1.7170(17) . ?
Al1 O2 1.7242(15) . ?
Al1 O4 1.7263(18) . ?
Al1 O3 1.7357(17) . ?
F1 C37 1.348(4) . ?
F2 C37 1.325(4) . ?
F3 C37 1.324(5) . ?
F4 C38 1.343(3) . ?
F5 C38 1.327(4) . ?
F6 C38 1.315(4) . ?
F7 C39 1.331(5) . ?
F8 C39 1.337(4) . ?
F9 C39 1.327(4) . ?
F10 C41 1.320(3) . ?
F11 C41 1.324(3) . ?
F12 C41 1.329(3) . ?
F13 C42 1.316(4) . ?
F14 C42 1.334(3) . ?
F15 C42 1.328(3) . ?
F16 C43 1.320(3) . ?
F17 C43 1.317(3) . ?
F18 C43 1.339(4) . ?
F19 C45 1.338(4) . ?
F20 C45 1.336(4) . ?
F21 C45 1.342(3) . ?
F22 C46 1.313(4) . ?
F23 C46 1.348(3) . ?
F24 C46 1.340(4) . ?
F25 C47 1.339(4) . ?
F26 C47 1.331(3) . ?
F27 C47 1.319(4) . ?
F28 C49 1.312(5) . ?
F29 C49 1.346(5) . ?
F30 C49 1.335(4) . ?
F31 C50 1.310(5) . ?
F32 C50 1.324(4) . ?
F33 C50 1.341(4) . ?
F34 C51 1.323(4) . ?
F35 C51 1.306(4) . ?
F36 C51 1.356(5) . ?
O1 C36 1.348(3) . ?
O2 C40 1.341(3) . ?
O3 C44 1.340(3) . ?
O4 C48 1.348(3) . ?
N1 C13 1.358(3) . ?
N1 C1 1.443(3) . ?
N2 C15 1.357(3) . ?
N2 C20 1.446(3) . ?
N3 C13 1.372(3) . ?
N3 C16 1.458(3) . ?
N3 C17 1.465(3) . ?
N4 C15 1.361(3) . ?
N4 C19 1.458(3) . ?
N4 C18 1.463(3) . ?
N5 C32 1.509(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.401(3) . ?
C2 C10 1.528(3) . ?
C3 C4 1.375(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.395(3) . ?
C6 C7 1.526(3) . ?
C7 C9 1.535(4) . ?
C7 C8 1.537(4) . ?
C10 C11 1.531(3) . ?
C10 C12 1.541(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.406(3) . ?
C20 C25 1.416(3) . ?
C20 C21 1.417(3) . ?
C21 C22 1.395(3) . ?
C21 C29 1.524(3) . ?
C22 C23 1.389(4) . ?
C23 C24 1.372(4) . ?
C24 C25 1.397(3) . ?
C25 C26 1.524(4) . ?
C26 C28 1.539(4) . ?
C26 C27 1.543(4) . ?
C29 C30 1.529(4) . ?
C29 C31 1.542(3) . ?
C32 C35 1.514(4) . ?
C32 C33 1.518(4) . ?
C32 C34 1.528(4) . ?
C36 C39 1.550(4) . ?
C36 C37 1.555(4) . ?
C36 C38 1.557(4) . ?
C40 C41 1.553(3) . ?
C40 C43 1.555(3) . ?
C40 C42 1.557(3) . ?
C44 C45 1.552(4) . ?
C44 C47 1.555(3) . ?
C44 C46 1.559(4) . ?
C48 C51 1.546(4) . ?
C48 C49 1.549(4) . ?
C48 C50 1.559(4) . ?
