#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:37:58 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/57/7125794.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_7125794
loop_
_publ_author_name
'Cui, Haiyan'
'Xiao, Dengmengfei'
'Zhang, Li'
'Ruan, Huapeng'
'Fang, Yong'
'Zhao, Yue'
'Tan, Gengwen'
'Zhao, Lili'
'Frenking, Gernot'
'Driess, Matthias'
'Wang, Xinping'
_publ_section_title
;
 Isolable cyclic radical cations of heavy main-group elements.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2167
_journal_page_last               2170
_journal_paper_doi               10.1039/c9cc09582a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C76 H79 Al As2 F37 Ge2 N4 O4'
_chemical_formula_weight         2137.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-09 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7185(18)
_cell_length_b                   19.794(2)
_cell_length_c                   22.651(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.73
_cell_volume                     8840.9(14)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36378
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.062(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         9931
_refine_ls_number_restraints     4261
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0971P)²+18.6622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                8935
_reflns_number_total             9931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09582a2.cif
_cod_data_source_block           amcm_a
_cod_depositor_comments
'Adding full bibliography for 7125792--7125794.cif.'
_cod_original_cell_volume        8841.0(15)
_cod_database_code               7125794
_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   0.746
_shelx_estimated_absorpt_t_max   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
F1_6 F 0.3966(16) 0.5422(18) 0.631(2) 0.257(18) Uani 0.5 1 d D U P A -1
C2_6 C 0.4471(17) 0.5154(14) 0.6370(12) 0.106(10) Uani 0.5 1 d D U P A -1
C3_6 C 0.5107(16) 0.5417(12) 0.6373(10) 0.100(8) Uani 0.5 1 d D U P A -1
H3_6 H 0.518757 0.587493 0.631582 0.120 Uiso 0.5 1 calc R U P A -1
C4_6 C 0.5630(15) 0.4957(12) 0.6468(12) 0.074(6) Uani 0.5 1 d D U P A -1
H4_6 H 0.607161 0.511883 0.650115 0.089 Uiso 0.5 1 calc R U P A -1
C5_6 C 0.5519(14) 0.4276(13) 0.6513(17) 0.082(8) Uani 0.5 1 d D U P A -1
H5_6 H 0.588220 0.397587 0.652284 0.099 Uiso 0.5 1 calc R U P A -1
C6_6 C 0.4877(13) 0.4048(12) 0.6544(10) 0.078(8) Uani 0.5 1 d D U P A -1
H6_6 H 0.479591 0.359105 0.661015 0.093 Uiso 0.5 1 calc R U P A -1
C7_6 C 0.4347(17) 0.4480(14) 0.648(2) 0.106(10) Uani 0.5 1 d D U P A -1
H7_6 H 0.390387 0.432187 0.650778 0.127 Uiso 0.5 1 calc R U P A -1
O1_5 O 0.0592(6) 0.6100(10) 0.6340(9) 0.053(3) Uani 0.377(8) 1 d D U P B 2
C1_5 C 0.1229(8) 0.6301(9) 0.6409(8) 0.051(3) Uani 0.377(8) 1 d D U P B 2
C2_5 C 0.1436(9) 0.6649(9) 0.5812(9) 0.067(3) Uani 0.377(8) 1 d D U P B 2
F1_5 F 0.1617(7) 0.6148(8) 0.5441(7) 0.062(3) Uani 0.377(8) 1 d D U P B 2
F2_5 F 0.1925(9) 0.7103(10) 0.5900(9) 0.085(4) Uani 0.377(8) 1 d D U P B 2
F3_5 F 0.0815(8) 0.6911(9) 0.5657(10) 0.061(4) Uani 0.377(8) 1 d D U P B 2
C3_5 C 0.1278(8) 0.6832(10) 0.6915(8) 0.068(3) Uani 0.377(8) 1 d D U P B 2
F4_5 F 0.0968(7) 0.6531(9) 0.7400(7) 0.065(3) Uani 0.377(8) 1 d D U P B 2
F5_5 F 0.0960(8) 0.7407(8) 0.6720(9) 0.073(4) Uani 0.377(8) 1 d D U P B 2
F6_5 F 0.1926(7) 0.6884(10) 0.7099(7) 0.072(4) Uani 0.377(8) 1 d D U P B 2
C4_5 C 0.1779(9) 0.5748(10) 0.6520(9) 0.069(3) Uani 0.377(8) 1 d D U P B 2
F7_5 F 0.1756(11) 0.5617(12) 0.7103(8) 0.094(4) Uani 0.377(8) 1 d D U P B 2
F8_5 F 0.2389(6) 0.5983(10) 0.6310(10) 0.079(4) Uani 0.377(8) 1 d D U P B 2
F9_5 F 0.1626(8) 0.5231(8) 0.6161(8) 0.066(4) Uani 0.377(8) 1 d D U P B 2
O1_4 O 0.0759(6) 0.5849(6) 0.6266(6) 0.061(2) Uani 0.623(8) 1 d D U P B 1
C1_4 C 0.1217(6) 0.6299(6) 0.6430(5) 0.035(2) Uani 0.623(8) 1 d D U P B 1
C2_4 C 0.1176(6) 0.6285(6) 0.7122(5) 0.050(2) Uani 0.623(8) 1 d D U P B 1
F1_4 F 0.0507(5) 0.6314(6) 0.7282(5) 0.072(3) Uani 0.623(8) 1 d D U P B 1
F2_4 F 0.1456(6) 0.6820(5) 0.7380(4) 0.066(2) Uani 0.623(8) 1 d D U P B 1
F3_4 F 0.1428(7) 0.5737(5) 0.7339(5) 0.075(3) Uani 0.623(8) 1 d D U P B 1
C3_4 C 0.1934(7) 0.6042(7) 0.6264(6) 0.056(2) Uani 0.623(8) 1 d D U P B 1
F4_4 F 0.2069(5) 0.6207(5) 0.5712(4) 0.071(3) Uani 0.623(8) 1 d D U P B 1
F5_4 F 0.1987(7) 0.5372(5) 0.6323(7) 0.084(3) Uani 0.623(8) 1 d D U P B 1
F6_4 F 0.2410(5) 0.6309(7) 0.6641(5) 0.085(3) Uani 0.623(8) 1 d D U P B 1
C4_4 C 0.1122(7) 0.7034(6) 0.6224(5) 0.055(2) Uani 0.623(8) 1 d D U P B 1
F7_4 F 0.1048(8) 0.7104(7) 0.5656(5) 0.092(4) Uani 0.623(8) 1 d D U P B 1
F8_4 F 0.1685(6) 0.7395(6) 0.6284(5) 0.087(3) Uani 0.623(8) 1 d D U P B 1
F9_4 F 0.0586(6) 0.7305(6) 0.6504(5) 0.078(3) Uani 0.623(8) 1 d D U P B 1
O1_3 O -0.0123(11) 0.4754(6) 0.6298(6) 0.079(3) Uani 0.5 1 d D U P B -1
C1_3 C 0.0010(10) 0.4227(6) 0.6622(6) 0.071(3) Uani 0.5 1 d D U P B -1
C2_3 C -0.0214(9) 0.4359(8) 0.7269(7) 0.079(3) Uani 0.5 1 d D U P B -1
F1_3 F 0.0096(14) 0.4936(5) 0.7445(5) 0.084(4) Uani 0.5 1 d D U P B -1
F2_3 F 0.0121(12) 0.3893(6) 0.7622(5) 0.088(4) Uani 0.5 1 d D U P B -1
F3_3 F -0.0873(9) 0.4279(9) 0.7310(9) 0.101(4) Uani 0.5 1 d D U P B -1
C3_3 C -0.0402(10) 0.3621(9) 0.6372(8) 0.086(3) Uani 0.5 1 d D U P B -1
F4_3 F -0.0122(11) 0.3396(7) 0.5869(5) 0.099(4) Uani 0.5 1 d D U P B -1
F5_3 F -0.1037(8) 0.3778(9) 0.6233(8) 0.100(4) Uani 0.5 1 d D U P B -1
F6_3 F -0.0430(10) 0.3097(7) 0.6748(7) 0.098(4) Uani 0.5 1 d D U P B -1
C4_3 C 0.0783(10) 0.4044(8) 0.6629(8) 0.082(3) Uani 0.5 1 d D U P B -1
F7_3 F 0.1030(10) 0.4161(8) 0.6079(7) 0.093(4) Uani 0.5 1 d D U P B -1
F8_3 F 0.0878(11) 0.3403(7) 0.6771(9) 0.101(4) Uani 0.5 1 d D U P B -1
F9_3 F 0.1083(10) 0.4476(8) 0.7016(7) 0.095(4) Uani 0.5 1 d D U P B -1
O1_2 O 0.0141(4) 0.5546(6) 0.5304(4) 0.040(2) Uani 0.5 1 d D U P B -1
C1_2 C 0.0004(9) 0.5387(4) 0.4747(4) 0.0259(14) Uani 0.5 1 d D U P B -1
C2_2 C 0.0589(7) 0.4936(7) 0.4515(6) 0.047(2) Uani 0.5 1 d D U P B -1
F1_2 F 0.1160(4) 0.5298(5) 0.4442(6) 0.054(2) Uani 0.5 1 d D U P B -1
F2_2 F 0.0458(7) 0.4681(7) 0.3992(6) 0.084(3) Uani 0.5 1 d D U P B -1
F3_2 F 0.0731(8) 0.4495(6) 0.4991(6) 0.065(3) Uani 0.5 1 d D U P B -1
C3_2 C -0.0679(7) 0.5022(7) 0.4674(7) 0.048(2) Uani 0.5 1 d D U P B -1
F4_2 F -0.1167(4) 0.5311(5) 0.4968(5) 0.051(2) Uani 0.5 1 d D U P B -1
F5_2 F -0.0618(8) 0.4353(6) 0.4720(9) 0.079(3) Uani 0.5 1 d D U P B -1
F6_2 F -0.0893(6) 0.5007(9) 0.4115(5) 0.080(3) Uani 0.5 1 d D U P B -1
C4_2 C 0.0044(10) 0.6061(5) 0.4400(5) 0.040(2) Uani 0.5 1 d D U P B -1
F7_2 F -0.0534(7) 0.6390(8) 0.4400(6) 0.054(3) Uani 0.5 1 d D U P B -1
F8_2 F 0.0143(7) 0.5945(7) 0.3828(5) 0.080(4) Uani 0.5 1 d D U P B -1
F9_2 F 0.0509(7) 0.6454(7) 0.4662(7) 0.056(3) Uani 0.5 1 d D U P B -1
As1 As 0.500000 0.53701(4) 0.47136(4) 0.0255(2) Uani 1 2 d S T P . .
As2 As 0.500000 0.48789(5) 0.31051(4) 0.0282(2) Uani 1 2 d S T P . .
Ge1 Ge 0.500000 0.43983(4) 0.40738(4) 0.01967(19) Uani 1 2 d S T P . .
Ge2 Ge 0.500000 0.58509(4) 0.37493(4) 0.02151(19) Uani 1 2 d S T P . .
N1 N 0.4291(2) 0.3747(2) 0.4254(2) 0.0207(10) Uani 1 1 d . . . . .
N2 N 0.5712(3) 0.6494(3) 0.3575(3) 0.0268(11) Uani 1 1 d . . . . .
Al1 Al 0.000000 0.55545(12) 0.60419(11) 0.0205(5) Uani 1 2 d S T P . .
C1 C 0.500000 0.3087(5) 0.4904(5) 0.033(2) Uani 1 2 d S T P . .
H1 H 0.500000 0.282151 0.524296 0.039 Uiso 1 2 calc R U P . .
C2 C 0.4389(3) 0.3282(3) 0.4656(3) 0.0309(14) Uani 1 1 d . . . . .
H2 H 0.400411 0.305673 0.479017 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5615(3) 0.6977(4) 0.3171(3) 0.0318(14) Uani 1 1 d . . . . .
H3 H 0.599855 0.720333 0.303701 0.038 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.7174(6) 0.2933(5) 0.040(2) Uani 1 2 d S T P . .
H4 H 0.500000 0.744921 0.260020 0.048 Uiso 1 2 calc R U P . .
C5 C 0.3603(3) 0.3808(3) 0.4024(3) 0.0256(12) Uani 1 1 d . . . . .
C6 C 0.3098(3) 0.4084(3) 0.4392(3) 0.0268(13) Uani 1 1 d . . . . .
C7 C 0.2434(3) 0.4081(4) 0.4174(4) 0.0376(16) Uani 1 1 d . . . . .
H7 H 0.208759 0.426549 0.440145 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2285(3) 0.3813(5) 0.3632(4) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.183966 0.381936 0.349682 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2787(4) 0.3531(4) 0.3283(4) 0.0404(16) Uani 1 1 d . . . . .
H9 H 0.267420 0.334078 0.292082 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3462(3) 0.3529(3) 0.3470(3) 0.0290(13) Uani 1 1 d . . . . .
C11 C 0.3228(3) 0.4355(4) 0.5002(3) 0.0296(13) Uani 1 1 d . . . . .
H11 H 0.371533 0.431997 0.508128 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3030(4) 0.5099(4) 0.5037(4) 0.0468(19) Uani 1 1 d . . . . .
H12A H 0.320775 0.533503 0.470084 0.070 Uiso 1 1 calc R U . . .
H12B H 0.321239 0.529285 0.539193 0.070 Uiso 1 1 calc R U . . .
H12C H 0.254456 0.513820 0.504158 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2854(5) 0.3946(5) 0.5466(4) 0.050(2) Uani 1 1 d . . . . .
H13A H 0.237438 0.397022 0.539435 0.075 Uiso 1 1 calc R U . . .
H13B H 0.295134 0.412494 0.585091 0.075 Uiso 1 1 calc R U . . .
H13C H 0.299827 0.348311 0.544750 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4004(3) 0.3177(4) 0.3104(4) 0.0343(14) Uani 1 1 d . . . . .
H14 H 0.444523 0.335598 0.322692 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3928(5) 0.3314(5) 0.2444(4) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.433434 0.317907 0.224312 0.082 Uiso 1 1 calc R U . . .
H15B H 0.385041 0.378701 0.238199 0.082 Uiso 1 1 calc R U . . .
H15C H 0.355036 0.306067 0.229318 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3999(6) 0.2424(4) 0.3242(5) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.356245 0.223921 0.314627 0.084 Uiso 1 1 calc R U . . .
H16B H 0.408875 0.235787 0.365454 0.084 Uiso 1 1 calc R U . . .
H16C H 0.434163 0.220153 0.301277 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6391(3) 0.6452(3) 0.3805(3) 0.0280(13) Uani 1 1 d . . . . .
C18 C 0.6528(3) 0.6738(3) 0.4355(4) 0.0333(15) Uani 1 1 d . . . . .
C19 C 0.7201(4) 0.6751(4) 0.4548(4) 0.0454(19) Uani 1 1 d . . . . .
H19 H 0.730456 0.694917 0.490953 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7716(4) 0.6474(5) 0.4211(4) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.816129 0.648212 0.434550 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7563(3) 0.6187(4) 0.3678(5) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.791188 0.599568 0.345754 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6904(3) 0.6169(4) 0.3450(4) 0.0352(16) Uani 1 1 d . . . . .
C23 C 0.5987(3) 0.7074(3) 0.4727(4) 0.0345(15) Uani 1 1 d . . . . .
H23 H 0.554843 0.688947 0.460260 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6056(5) 0.6947(5) 0.5387(4) 0.054(2) Uani 1 1 d . . . . .
H24A H 0.613638 0.647552 0.545568 0.080 Uiso 1 1 calc R U . . .
H24B H 0.564531 0.708107 0.558306 0.080 Uiso 1 1 calc R U . . .
H24C H 0.642884 0.720570 0.553954 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5971(5) 0.7836(5) 0.4608(6) 0.062(3) Uani 1 1 d . . . . .
H25A H 0.587175 0.791495 0.419924 0.094 Uiso 1 1 calc R U . . .
H25B H 0.640452 0.802845 0.470328 0.094 Uiso 1 1 calc R U . . .
H25C H 0.562728 0.804191 0.484839 0.094 Uiso 1 1 calc R U . . .
C26 C 0.6785(4) 0.5896(4) 0.2840(4) 0.0431(18) Uani 1 1 d . . . . .
H26 H 0.629665 0.590886 0.276287 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7143(5) 0.6348(6) 0.2371(5) 0.060(2) Uani 1 1 d . . . . .
H27A H 0.698640 0.622597 0.198371 0.090 Uiso 1 1 calc R U . . .
H27B H 0.762444 0.628310 0.239358 0.090 Uiso 1 1 calc R U . . .
H27C H 0.703738 0.681389 0.244530 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7021(6) 0.5165(5) 0.2781(6) 0.064(3) Uani 1 1 d . . . . .
H28A H 0.699243 0.502799 0.237502 0.096 Uiso 1 1 calc R U . . .
H28B H 0.673740 0.487830 0.301736 0.096 Uiso 1 1 calc R U . . .
H28C H 0.748241 0.512769 0.291304 0.096 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
F1_6 C2_6 C3_6 129(3) . .
F1_6 C2_6 C7_6 108(2) . .
C3_6 C2_6 C7_6 122(2) . .
C2_6 C3_6 C4_6 115.8(18) . .
C2_6 C3_6 H3_6 122.1 . .
C4_6 C3_6 H3_6 122.1 . .
C5_6 C4_6 C3_6 122(2) . .
C5_6 C4_6 H4_6 118.8 . .
C3_6 C4_6 H4_6 118.8 . .
C6_6 C5_6 C4_6 119(2) . .
C6_6 C5_6 H5_6 120.5 . .
C4_6 C5_6 H5_6 120.5 . .
C5_6 C6_6 C7_6 120.5(19) . .
C5_6 C6_6 H6_6 119.8 . .
C7_6 C6_6 H6_6 119.8 . .
C6_6 C7_6 C2_6 119(2) . .
C6_6 C7_6 H7_6 120.3 . .
C2_6 C7_6 H7_6 120.3 . .
C1_5 O1_5 Al1 150.9(13) . .
O1_5 C1_5 C3_5 110.4(14) . .
O1_5 C1_5 C4_5 117.8(15) . .
C3_5 C1_5 C4_5 108.2(13) . .
O1_5 C1_5 C2_5 106.0(15) . .
C3_5 C1_5 C2_5 108.7(13) . .
C4_5 C1_5 C2_5 105.4(13) . .
F2_5 C2_5 F1_5 113.4(16) . .
F2_5 C2_5 F3_5 115.4(17) . .
F1_5 C2_5 F3_5 110.7(16) . .
F2_5 C2_5 C1_5 110.7(15) . .
F1_5 C2_5 C1_5 106.4(15) . .
F3_5 C2_5 C1_5 98.8(14) . .
F6_5 C3_5 F5_5 118.0(17) . .
F6_5 C3_5 F4_5 101.8(15) . .
F5_5 C3_5 F4_5 114.2(16) . .
F6_5 C3_5 C1_5 109.7(14) . .
F5_5 C3_5 C1_5 107.2(14) . .
F4_5 C3_5 C1_5 105.4(14) . .
F9_5 C4_5 F7_5 116(2) . .
F9_5 C4_5 F8_5 104.1(15) . .
F7_5 C4_5 F8_5 115.7(18) . .
F9_5 C4_5 C1_5 106.3(14) . .
F7_5 C4_5 C1_5 105.7(15) . .
F8_5 C4_5 C1_5 108.4(15) . .
C1_4 O1_4 Al1 157.7(11) . .
O1_4 C1_4 C4_4 117.9(11) . .
O1_4 C1_4 C3_4 109.5(11) . .
C4_4 C1_4 C3_4 110.3(10) . .
O1_4 C1_4 C2_4 103.6(10) . .
C4_4 C1_4 C2_4 108.3(9) . .
C3_4 C1_4 C2_4 106.5(9) . .
F3_4 C2_4 F2_4 110.1(11) . .
F3_4 C2_4 F1_4 107.8(12) . .
F2_4 C2_4 F1_4 104.5(11) . .
F3_4 C2_4 C1_4 112.0(10) . .
F2_4 C2_4 C1_4 113.8(10) . .
F1_4 C2_4 C1_4 108.2(10) . .
F4_4 C3_4 F5_4 108.9(11) . .
F4_4 C3_4 F6_4 110.9(12) . .
F5_4 C3_4 F6_4 105.5(13) . .
F4_4 C3_4 C1_4 109.5(10) . .
F5_4 C3_4 C1_4 111.8(11) . .
F6_4 C3_4 C1_4 110.3(10) . .
F7_4 C4_4 F8_4 98.0(12) . .
F7_4 C4_4 F9_4 109.6(12) . .
F8_4 C4_4 F9_4 113.2(12) . .
F7_4 C4_4 C1_4 114.5(11) . .
F8_4 C4_4 C1_4 112.1(10) . .
F9_4 C4_4 C1_4 109.2(10) . .
C1_3 O1_3 Al1 155.1(15) . .
O1_3 C1_3 C2_3 109.9(13) . .
O1_3 C1_3 C3_3 107.9(13) . .
C2_3 C1_3 C3_3 108.9(12) . .
O1_3 C1_3 C4_3 112.8(15) . .
C2_3 C1_3 C4_3 107.8(12) . .
C3_3 C1_3 C4_3 109.5(12) . .
F3_3 C2_3 F1_3 121.9(19) . .
F3_3 C2_3 F2_3 110.5(16) . .
F1_3 C2_3 F2_3 100.2(13) . .
F3_3 C2_3 C1_3 109.2(15) . .
F1_3 C2_3 C1_3 106.8(12) . .
F2_3 C2_3 C1_3 107.3(13) . .
F5_3 C3_3 F4_3 105.3(17) . .
F5_3 C3_3 F6_3 107.0(16) . .
F4_3 C3_3 F6_3 107.4(15) . .
F5_3 C3_3 C1_3 113.6(15) . .
F4_3 C3_3 C1_3 110.5(13) . .
F6_3 C3_3 C1_3 112.7(14) . .
F8_3 C4_3 F7_3 109.7(16) . .
F8_3 C4_3 F9_3 112.5(17) . .
F7_3 C4_3 F9_3 109.1(16) . .
F8_3 C4_3 C1_3 111.3(15) . .
F7_3 C4_3 C1_3 107.6(14) . .
F9_3 C4_3 C1_3 106.5(15) . .
C1_2 O1_2 Al1 154.9(9) . .
O1_2 C1_2 C3_2 113.1(11) . .
O1_2 C1_2 C2_2 107.9(12) . .
C3_2 C1_2 C2_2 110.2(9) . .
O1_2 C1_2 C4_2 105.5(8) . .
C3_2 C1_2 C4_2 113.3(12) . .
C2_2 C1_2 C4_2 106.5(11) . .
F2_2 C2_2 F1_2 105.0(12) . .
F2_2 C2_2 F3_2 119.2(14) . .
F1_2 C2_2 F3_2 104.8(13) . .
F2_2 C2_2 C1_2 112.4(11) . .
F1_2 C2_2 C1_2 111.1(12) . .
F3_2 C2_2 C1_2 104.1(10) . .
F4_2 C3_2 F5_2 117.6(14) . .
F4_2 C3_2 F6_2 105.1(13) . .
F5_2 C3_2 F6_2 94.7(14) . .
F4_2 C3_2 C1_2 112.6(11) . .
F5_2 C3_2 C1_2 112.3(12) . .
F6_2 C3_2 C1_2 112.9(12) . .
F7_2 C4_2 F8_2 102.3(13) . .
F7_2 C4_2 F9_2 107.8(10) . .
F8_2 C4_2 F9_2 115.6(14) . .
F7_2 C4_2 C1_2 112.4(14) . .
F8_2 C4_2 C1_2 110.7(10) . .
F9_2 C4_2 C1_2 108.0(12) . .
Ge2 As1 Ge1 76.55(4) . .
Ge1 As2 Ge2 76.26(4) . .
N1 Ge1 N1 91.9(3) 4_655 .
N1 Ge1 As2 117.16(16) 4_655 .
N1 Ge1 As2 117.15(16) . .
N1 Ge1 As1 113.76(15) 4_655 .
N1 Ge1 As1 113.76(15) . .
As2 Ge1 As1 103.55(4) . .
N2 Ge2 N2 93.0(3) . 4_655
N2 Ge2 As1 116.71(18) . .
N2 Ge2 As1 116.71(18) 4_655 .
N2 Ge2 As2 113.63(18) . .
N2 Ge2 As2 113.63(18) 4_655 .
As1 Ge2 As2 103.63(4) . .
C2 N1 C5 116.3(5) . .
C2 N1 Ge1 120.5(4) . .
C5 N1 Ge1 122.6(4) . .
C3 N2 C17 115.0(5) . .
C3 N2 Ge2 120.4(4) . .
C17 N2 Ge2 124.2(4) . .
O1_4 Al1 O1_4 125.3(9) 4 .
O1_4 Al1 O1_2 116.5(6) 4 .
O1_4 Al1 O1_2 98.9(6) . .
O1_4 Al1 O1_3 95.3(9) 4 .
O1_4 Al1 O1_3 110.2(8) . .
O1_2 Al1 O1_3 110.5(7) . .
O1_4 Al1 O1_5 20.8(5) 4 4
O1_4 Al1 O1_5 105.4(8) . 4
O1_2 Al1 O1_5 120.1(9) . 4
O1_3 Al1 O1_5 110.6(10) . 4
O1_5 Al1 O1_5 85.0(10) 4 .
C2 C1 C2 121.1(9) . 4_655
C2 C1 H1 119.5 . .
C2 C1 H1 119.5 4_655 .
N1 C2 C1 127.2(6) . .
N1 C2 H2 116.4 . .
C1 C2 H2 116.4 . .
N2 C3 C4 126.4(6) . .
N2 C3 H3 116.8 . .
C4 C3 H3 116.8 . .
C3 C4 C3 122.5(9) 4_655 .
C3 C4 H4 118.8 4_655 .
C3 C4 H4 118.8 . .
C10 C5 C6 122.9(6) . .
C10 C5 N1 118.3(5) . .
C6 C5 N1 118.5(6) . .
C7 C6 C5 116.8(6) . .
C7 C6 C11 119.0(6) . .
C5 C6 C11 124.2(6) . .
C8 C7 C6 121.2(6) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 121.0(6) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C10 120.6(7) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C5 117.5(6) . .
C9 C10 C14 120.3(6) . .
C5 C10 C14 122.0(6) . .
C6 C11 C13 111.3(6) . .
C6 C11 C12 110.5(6) . .
C13 C11 C12 110.7(7) . .
C6 C11 H11 108.1 . .
C13 C11 H11 108.1 . .
C12 C11 H11 108.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C16 C14 C15 112.0(7) . .
C16 C14 C10 109.3(7) . .
C15 C14 C10 112.5(7) . .
C16 C14 H14 107.6 . .
C15 C14 H14 107.6 . .
C10 C14 H14 107.6 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C22 122.1(6) . .
C18 C17 N2 118.7(6) . .
C22 C17 N2 119.0(7) . .
C17 C18 C19 118.2(7) . .
C17 C18 C23 122.6(6) . .
C19 C18 C23 119.1(7) . .
C20 C19 C18 121.0(9) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C21 C20 C19 119.4(7) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 122.7(8) . .
C20 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C21 C22 C17 116.6(8) . .
C21 C22 C26 119.5(7) . .
C17 C22 C26 123.8(7) . .
C18 C23 C24 114.3(7) . .
C18 C23 C25 110.5(7) . .
C24 C23 C25 109.6(8) . .
C18 C23 H23 107.4 . .
C24 C23 H23 107.4 . .
C25 C23 H23 107.4 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 C28 112.0(8) . .
C22 C26 C27 110.6(7) . .
C28 C26 C27 110.3(8) . .
C22 C26 H26 107.9 . .
C28 C26 H26 107.9 . .
C27 C26 H26 107.9 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1_6 C2_6 1.14(4) .
C2_6 C3_6 1.36(2) .
C2_6 C7_6 1.38(2) .
C3_6 C4_6 1.392(19) .
C3_6 H3_6 0.9300 .
C4_6 C5_6 1.370(19) .
C4_6 H4_6 0.9300 .
C5_6 C6_6 1.347(19) .
C5_6 H5_6 0.9300 .
C6_6 C7_6 1.36(2) .
C6_6 H6_6 0.9300 .
C7_6 H7_6 0.9300 .
O1_5 C1_5 1.327(16) .
O1_5 Al1 1.727(14) .
C1_5 C3_5 1.558(17) .
C1_5 C4_5 1.561(17) .
C1_5 C2_5 1.571(18) .
C2_5 F2_5 1.333(16) .
C2_5 F1_5 1.347(16) .
C2_5 F3_5 1.376(17) .
C3_5 F6_5 1.349(16) .
C3_5 F5_5 1.372(17) .
C3_5 F4_5 1.391(17) .
C4_5 F9_5 1.343(17) .
C4_5 F7_5 1.347(17) .
C4_5 F8_5 1.376(17) .
O1_4 C1_4 1.321(14) .
O1_4 Al1 1.685(11) .
C1_4 C4_4 1.540(14) .
C1_4 C3_4 1.549(14) .
C1_4 C2_4 1.570(14) .
C2_4 F3_4 1.290(13) .
C2_4 F2_4 1.328(13) .
C2_4 F1_4 1.368(14) .
C3_4 F4_4 1.319(14) .
C3_4 F5_4 1.338(14) .
C3_4 F6_4 1.374(14) .
C4_4 F7_4 1.302(14) .
C4_4 F8_4 1.326(14) .
C4_4 F9_4 1.347(13) .
O1_3 C1_3 1.301(15) .
O1_3 Al1 1.706(12) .
C1_3 C2_3 1.554(16) .
C1_3 C3_3 1.555(16) .
C1_3 C4_3 1.566(18) .
C2_3 F3_3 1.311(16) .
C2_3 F1_3 1.355(16) .
C2_3 F2_3 1.387(16) .
C3_3 F5_3 1.328(17) .
C3_3 F4_3 1.343(17) .
C3_3 F6_3 1.344(17) .
C4_3 F8_3 1.323(16) .
C4_3 F7_3 1.357(17) .
C4_3 F9_3 1.362(17) .
O1_2 C1_2 1.327(12) .
O1_2 Al1 1.695(10) .
C1_2 C3_2 1.537(16) .
C1_2 C2_2 1.551(14) .
C1_2 C4_2 1.551(12) .
C2_2 F2_2 1.314(15) .
C2_2 F1_2 1.343(15) .
C2_2 F3_2 1.416(15) .
C3_2 F4_2 1.304(14) .
C3_2 F5_2 1.334(15) .
C3_2 F6_2 1.335(16) .
C4_2 F7_2 1.314(16) .
C4_2 F8_2 1.329(13) .
C4_2 F9_2 1.341(15) .
As1 Ge2 2.3824(12) .
As1 Ge1 2.4084(12) .
As2 Ge1 2.3915(13) .
As2 Ge2 2.4148(13) .
Ge1 N1 1.944(5) 4_655
Ge1 N1 1.944(5) .
Ge2 N2 1.936(5) .
Ge2 N2 1.936(5) 4_655
N1 C2 1.310(9) .
N1 C5 1.459(7) .
N2 C3 1.338(9) .
N2 C17 1.439(8) .
C1 C2 1.385(8) .
C1 C2 1.385(8) 4_655
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.383(8) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C10 1.398(10) .
C5 C6 1.409(9) .
C6 C7 1.399(9) .
C6 C11 1.504(10) .
C7 C8 1.370(12) .
C7 H7 0.9300 .
C8 C9 1.385(11) .
C8 H8 0.9300 .
C9 C10 1.396(9) .
C9 H9 0.9300 .
C10 C14 1.523(9) .
C11 C13 1.521(10) .
C11 C12 1.526(11) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C16 1.522(12) .
C14 C15 1.525(13) .
C14 H14 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.394(11) .
C17 C22 1.408(10) .
C18 C19 1.397(9) .
C18 C23 1.514(10) .
C19 C20 1.384(13) .
C19 H19 0.9300 .
C20 C21 1.368(15) .
C20 H20 0.9300 .
C21 C22 1.398(11) .
C21 H21 0.9300 .
C22 C26 1.502(13) .
C23 C24 1.523(13) .
C23 C25 1.532(12) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C28 1.527(12) .
C26 C27 1.558(12) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
