#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012526.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_7012526
loop_
_publ_author_name
'Ding, Yuqiang'
'Ma, Qingjun'
'Roesky, Herbert W.'
'Usón, Isabel'
'Noltemeyer, Mathias'
'Schmidt, Hans-Georg'
_publ_section_title
;
 Syntheses, structures and properties of [{HC(CMeNAr)2}Ge(E)X] (Ar =
 2,6-iPr2C6H3; E = S, Se; X = F, Cl)
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1094
_journal_paper_doi               10.1039/b211617k
_journal_year                    2003
_chemical_formula_sum            'C29 H41 F Ge N2 Se'
_chemical_formula_weight         588.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.514(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.096(4)
_cell_length_b                   13.3804(15)
_cell_length_c                   21.605(4)
_cell_measurement_temperature    203(2)
_cell_volume                     5975.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8225
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  0.3432
_exptl_absorpt_correction_T_min  0.2642
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+11.8014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                6531
_reflns_number_total             7806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211617k.txt
_cod_data_source_block           r1060x
_cod_original_cell_volume        5975.9(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.70277(2) 0.19361(4) 0.09242(2) 0.02701(15) Uani 1 1 d . . .
Se1 Se 0.62312(2) 0.21101(4) 0.14187(2) 0.04395(17) Uani 1 1 d . . .
F1 F 0.76432(12) 0.11009(19) 0.12620(12) 0.0376(6) Uani 1 1 d . . .
N1 N 0.68820(17) 0.1464(3) 0.00850(16) 0.0296(9) Uani 1 1 d . . .
N2 N 0.75716(17) 0.3024(3) 0.08144(16) 0.0281(9) Uani 1 1 d . . .
C1 C 0.7315(2) 0.1636(3) -0.0283(2) 0.0310(11) Uani 1 1 d . . .
C2 C 0.7823(2) 0.2310(3) -0.0130(2) 0.0312(11) Uani 1 1 d . . .
H2A H 0.8140 0.2285 -0.0381 0.037 Uiso 1 1 calc R . .
C3 C 0.7917(2) 0.3019(4) 0.0352(2) 0.0315(11) Uani 1 1 d . . .
C4 C 0.7238(2) 0.1090(4) -0.0901(2) 0.0433(13) Uani 1 1 d . . .
H4A H 0.7175 0.0384 -0.0832 0.065 Uiso 1 1 calc R . .
H4B H 0.7624 0.1182 -0.1075 0.065 Uiso 1 1 calc R . .
H4C H 0.6866 0.1352 -0.1193 0.065 Uiso 1 1 calc R . .
C5 C 0.8402(3) 0.3826(4) 0.0343(2) 0.0421(13) Uani 1 1 d . . .
H5A H 0.8732 0.3793 0.0726 0.063 Uiso 1 1 calc R . .
H5B H 0.8189 0.4472 0.0318 0.063 Uiso 1 1 calc R . .
H5C H 0.8601 0.3739 -0.0022 0.063 Uiso 1 1 calc R . .
C11 C 0.6302(2) 0.0889(4) -0.0161(2) 0.0325(11) Uani 1 1 d . . .
C12 C 0.6293(2) -0.0131(4) -0.0034(2) 0.0338(11) Uani 1 1 d . . .
C13 C 0.5738(2) -0.0655(4) -0.0304(2) 0.0423(13) Uani 1 1 d . . .
H13A H 0.5718 -0.1344 -0.0224 0.051 Uiso 1 1 calc R . .
C14 C 0.5219(2) -0.0204(4) -0.0684(2) 0.0435(13) Uani 1 1 d . . .
H14A H 0.4852 -0.0580 -0.0864 0.052 Uiso 1 1 calc R . .
C15 C 0.5240(2) 0.0807(4) -0.0798(2) 0.0432(13) Uani 1 1 d . . .
H15A H 0.4881 0.1120 -0.1052 0.052 Uiso 1 1 calc R . .
C16 C 0.5785(2) 0.1377(4) -0.0543(2) 0.0385(12) Uani 1 1 d . . .
C121 C 0.6848(2) -0.0665(4) 0.0389(2) 0.0396(12) Uani 1 1 d . . .
H12A H 0.7210 -0.0185 0.0498 0.048 Uiso 1 1 calc R . .
C122 C 0.6650(3) -0.0982(5) 0.1004(3) 0.0598(16) Uani 1 1 d . . .
H12B H 0.6482 -0.0409 0.1193 0.090 Uiso 1 1 calc R . .
H12C H 0.7025 -0.1244 0.1294 0.090 Uiso 1 1 calc R . .
H12D H 0.6320 -0.1495 0.0915 0.090 Uiso 1 1 calc R . .
C123 C 0.7091(3) -0.1560(4) 0.0071(3) 0.0645(17) Uani 1 1 d . . .
H12E H 0.7202 -0.1351 -0.0324 0.097 Uiso 1 1 calc R . .
H12F H 0.6755 -0.2065 -0.0013 0.097 Uiso 1 1 calc R . .
H12G H 0.7470 -0.1836 0.0346 0.097 Uiso 1 1 calc R . .
C161 C 0.5779(3) 0.2491(4) -0.0671(3) 0.0517(15) Uani 1 1 d . . .
H16A H 0.6209 0.2760 -0.0470 0.062 Uiso 1 1 calc R . .
C162 C 0.5279(3) 0.3022(5) -0.0382(4) 0.082(2) Uani 1 1 d . . .
H16B H 0.5348 0.2869 0.0065 0.123 Uiso 1 1 calc R . .
H16C H 0.4850 0.2802 -0.0588 0.123 Uiso 1 1 calc R . .
H16D H 0.5316 0.3738 -0.0438 0.123 Uiso 1 1 calc R . .
C163 C 0.5674(4) 0.2714(5) -0.1387(3) 0.091(3) Uani 1 1 d . . .
H16E H 0.5704 0.3429 -0.1452 0.137 Uiso 1 1 calc R . .
H16F H 0.5249 0.2481 -0.1593 0.137 Uiso 1 1 calc R . .
H16G H 0.6002 0.2373 -0.1565 0.137 Uiso 1 1 calc R . .
C21 C 0.7658(2) 0.3816(3) 0.1281(2) 0.0271(10) Uani 1 1 d . . .
C22 C 0.8162(2) 0.3743(3) 0.1815(2) 0.0314(11) Uani 1 1 d . . .
C23 C 0.8236(2) 0.4518(4) 0.2245(2) 0.0378(12) Uani 1 1 d . . .
H23A H 0.8575 0.4489 0.2600 0.045 Uiso 1 1 calc R . .
C24 C 0.7830(3) 0.5328(4) 0.2168(2) 0.0466(14) Uani 1 1 d . . .
H24A H 0.7894 0.5848 0.2467 0.056 Uiso 1 1 calc R . .
C25 C 0.7331(3) 0.5379(4) 0.1653(2) 0.0445(13) Uani 1 1 d . . .
H25A H 0.7051 0.5933 0.1606 0.053 Uiso 1 1 calc R . .
C26 C 0.7229(2) 0.4630(4) 0.1199(2) 0.0358(12) Uani 1 1 d . . .
C221 C 0.8599(2) 0.2829(4) 0.1942(2) 0.0337(11) Uani 1 1 d . . .
H22A H 0.8514 0.2403 0.1560 0.040 Uiso 1 1 calc R . .
C222 C 0.8425(3) 0.2233(4) 0.2486(2) 0.0512(14) Uani 1 1 d . . .
H22B H 0.7963 0.2105 0.2402 0.077 Uiso 1 1 calc R . .
H22C H 0.8545 0.2612 0.2875 0.077 Uiso 1 1 calc R . .
H22D H 0.8657 0.1603 0.2529 0.077 Uiso 1 1 calc R . .
C223 C 0.9318(2) 0.3097(4) 0.2083(3) 0.0494(14) Uani 1 1 d . . .
H22E H 0.9418 0.3495 0.1739 0.074 Uiso 1 1 calc R . .
H22F H 0.9574 0.2489 0.2127 0.074 Uiso 1 1 calc R . .
H22G H 0.9419 0.3477 0.2473 0.074 Uiso 1 1 calc R . .
C261 C 0.6666(3) 0.4702(4) 0.0644(2) 0.0487(14) Uani 1 1 d . . .
H26A H 0.6595 0.4029 0.0453 0.058 Uiso 1 1 calc R . .
C262 C 0.6050(3) 0.5013(6) 0.0841(4) 0.090(2) Uani 1 1 d . . .
H26B H 0.5960 0.4559 0.1162 0.134 Uiso 1 1 calc R . .
H26C H 0.5696 0.4993 0.0478 0.134 Uiso 1 1 calc R . .
H26D H 0.6097 0.5687 0.1009 0.134 Uiso 1 1 calc R . .
C263 C 0.6816(4) 0.5397(8) 0.0145(4) 0.114(3) Uani 1 1 d . . .
H26E H 0.7181 0.5139 -0.0016 0.171 Uiso 1 1 calc R . .
H26F H 0.6921 0.6053 0.0327 0.171 Uiso 1 1 calc R . .
H26G H 0.6442 0.5445 -0.0198 0.171 Uiso 1 1 calc R . .
Ge2 Ge 0.93604(2) 0.24867(4) -0.14017(2) 0.03455(16) Uani 1 1 d . . .
Se2 Se 0.88718(3) 0.10531(5) -0.14321(3) 0.05490(19) Uani 1 1 d . . .
F2 F 0.91447(15) 0.3390(3) -0.08946(13) 0.0574(9) Uani 1 1 d . . .
N3 N 1.02670(18) 0.2580(3) -0.11605(17) 0.0328(9) Uani 1 1 d . . .
N4 N 0.92636(18) 0.3290(3) -0.21294(17) 0.0327(9) Uani 1 1 d . . .
C6 C 0.9712(3) 0.3961(4) -0.2205(2) 0.0397(12) Uani 1 1 d . . .
C7 C 1.0311(3) 0.4035(4) -0.1797(2) 0.0467(14) Uani 1 1 d . . .
H7A H 1.0556 0.4609 -0.1838 0.056 Uiso 1 1 calc R . .
C8 C 1.0585(2) 0.3352(4) -0.1335(2) 0.0392(12) Uani 1 1 d . . .
C9 C 0.9576(3) 0.4673(4) -0.2757(2) 0.0552(15) Uani 1 1 d . . .
H9A H 0.9293 0.4353 -0.3110 0.083 Uiso 1 1 calc R . .
H9B H 0.9979 0.4854 -0.2879 0.083 Uiso 1 1 calc R . .
H9C H 0.9369 0.5270 -0.2638 0.083 Uiso 1 1 calc R . .
C10 C 1.1281(3) 0.3493(5) -0.1035(3) 0.0597(16) Uani 1 1 d . . .
H10A H 1.1326 0.3511 -0.0579 0.090 Uiso 1 1 calc R . .
H10B H 1.1436 0.4116 -0.1179 0.090 Uiso 1 1 calc R . .
H10C H 1.1533 0.2942 -0.1151 0.090 Uiso 1 1 calc R . .
C31 C 1.0618(2) 0.1777(4) -0.0794(2) 0.0338(11) Uani 1 1 d . . .
C32 C 1.0912(2) 0.1051(4) -0.1107(2) 0.0389(12) Uani 1 1 d . . .
C33 C 1.1248(3) 0.0291(4) -0.0747(3) 0.0493(14) Uani 1 1 d . . .
H33A H 1.1456 -0.0203 -0.0944 0.059 Uiso 1 1 calc R . .
C34 C 1.1282(3) 0.0251(4) -0.0107(3) 0.0526(15) Uani 1 1 d . . .
H34A H 1.1511 -0.0272 0.0129 0.063 Uiso 1 1 calc R . .
C35 C 1.0986(2) 0.0962(4) 0.0194(3) 0.0485(14) Uani 1 1 d . . .
H35A H 1.1015 0.0918 0.0633 0.058 Uiso 1 1 calc R . .
C36 C 1.0648(2) 0.1744(4) -0.0135(2) 0.0393(12) Uani 1 1 d . . .
C321 C 1.0869(3) 0.1052(5) -0.1817(2) 0.0532(15) Uani 1 1 d . . .
H32A H 1.0621 0.1650 -0.1995 0.064 Uiso 1 1 calc R . .
C322 C 1.1536(3) 0.1098(5) -0.1990(3) 0.0701(19) Uani 1 1 d . . .
H32B H 1.1488 0.1106 -0.2446 0.105 Uiso 1 1 calc R . .
H32C H 1.1786 0.0517 -0.1820 0.105 Uiso 1 1 calc R . .
H32D H 1.1758 0.1700 -0.1814 0.105 Uiso 1 1 calc R . .
C323 C 1.0503(3) 0.0127(6) -0.2105(3) 0.080(2) Uani 1 1 d . . .
H32E H 1.0087 0.0096 -0.1980 0.120 Uiso 1 1 calc R . .
H32F H 1.0752 -0.0466 -0.1957 0.120 Uiso 1 1 calc R . .
H32G H 1.0438 0.0162 -0.2562 0.120 Uiso 1 1 calc R . .
C361 C 1.0320(3) 0.2511(5) 0.0211(2) 0.0558(16) Uani 1 1 d . . .
H36A H 1.0113 0.3016 -0.0099 0.067 Uiso 1 1 calc R . .
C362 C 0.9787(4) 0.1998(7) 0.0488(4) 0.091(2) Uani 1 1 d . . .
H36B H 0.9472 0.1702 0.0149 0.137 Uiso 1 1 calc R . .
H36C H 0.9576 0.2488 0.0708 0.137 Uiso 1 1 calc R . .
H36D H 0.9978 0.1480 0.0781 0.137 Uiso 1 1 calc R . .
C363 C 1.0802(4) 0.3043(6) 0.0720(4) 0.103(3) Uani 1 1 d . . .
H36E H 1.1151 0.3311 0.0539 0.155 Uiso 1 1 calc R . .
H36F H 1.0976 0.2574 0.1053 0.155 Uiso 1 1 calc R . .
H36G H 1.0586 0.3584 0.0894 0.155 Uiso 1 1 calc R . .
C41 C 0.8660(2) 0.3222(4) -0.2593(2) 0.0382(12) Uani 1 1 d . . .
C42 C 0.8156(3) 0.3875(5) -0.2543(2) 0.0515(15) Uani 1 1 d . . .
C43 C 0.7593(3) 0.3797(6) -0.3002(3) 0.0659(19) Uani 1 1 d . . .
H43A H 0.7248 0.4237 -0.2991 0.079 Uiso 1 1 calc R . .
C44 C 0.7533(3) 0.3096(6) -0.3465(3) 0.0659(19) Uani 1 1 d . . .
H44A H 0.7147 0.3058 -0.3770 0.079 Uiso 1 1 calc R . .
C45 C 0.8027(3) 0.2445(5) -0.3495(3) 0.0524(15) Uani 1 1 d . . .
H45A H 0.7973 0.1963 -0.3817 0.063 Uiso 1 1 calc R . .
C46 C 0.8609(2) 0.2482(4) -0.3054(2) 0.0382(12) Uani 1 1 d . . .
C421 C 0.8193(3) 0.4626(6) -0.2023(3) 0.077(2) Uani 1 1 d . . .
H42A H 0.8643 0.4631 -0.1778 0.093 Uiso 1 1 calc R . .
C422 C 0.7749(4) 0.4342(8) -0.1571(3) 0.118(4) Uani 1 1 d . . .
H42B H 0.7872 0.3690 -0.1389 0.177 Uiso 1 1 calc R . .
H42C H 0.7304 0.4319 -0.1801 0.177 Uiso 1 1 calc R . .
H42D H 0.7788 0.4835 -0.1237 0.177 Uiso 1 1 calc R . .
C423 C 0.8028(4) 0.5699(6) -0.2280(3) 0.096(3) Uani 1 1 d . . .
H42E H 0.8310 0.5877 -0.2566 0.145 Uiso 1 1 calc R . .
H42F H 0.8089 0.6168 -0.1931 0.145 Uiso 1 1 calc R . .
H42G H 0.7581 0.5721 -0.2504 0.145 Uiso 1 1 calc R . .
C461 C 0.9149(2) 0.1765(4) -0.3104(2) 0.0421(13) Uani 1 1 d . . .
H46A H 0.9465 0.1790 -0.2698 0.051 Uiso 1 1 calc R . .
C462 C 0.8930(3) 0.0685(4) -0.3213(3) 0.0627(17) Uani 1 1 d . . .
H46B H 0.8727 0.0468 -0.2870 0.094 Uiso 1 1 calc R . .
H46C H 0.9301 0.0264 -0.3228 0.094 Uiso 1 1 calc R . .
H46D H 0.8621 0.0634 -0.3609 0.094 Uiso 1 1 calc R . .
C463 C 0.9504(3) 0.2087(5) -0.3626(3) 0.0683(18) Uani 1 1 d . . .
H46E H 0.9661 0.2766 -0.3547 0.102 Uiso 1 1 calc R . .
H46F H 0.9208 0.2058 -0.4032 0.102 Uiso 1 1 calc R . .
H46G H 0.9866 0.1643 -0.3629 0.102 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 '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
F1 Ge1 N1 98.72(14) . . ?
F1 Ge1 N2 97.17(14) . . ?
N1 Ge1 N2 97.08(16) . . ?
F1 Ge1 Se1 116.29(9) . . ?
N1 Ge1 Se1 120.93(11) . . ?
N2 Ge1 Se1 121.65(11) . . ?
C1 N1 C11 119.7(3) . . ?
C1 N1 Ge1 120.8(3) . . ?
C11 N1 Ge1 119.5(3) . . ?
C3 N2 C21 120.5(4) . . ?
C3 N2 Ge1 121.2(3) . . ?
C21 N2 Ge1 118.0(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 C4 118.5(4) . . ?
C2 C1 C4 117.9(4) . . ?
C1 C2 C3 127.4(4) . . ?
N2 C3 C2 122.7(4) . . ?
N2 C3 C5 118.7(4) . . ?
C2 C3 C5 118.6(4) . . ?
C16 C11 C12 122.4(4) . . ?
C16 C11 N1 118.1(4) . . ?
C12 C11 N1 119.4(4) . . ?
C13 C12 C11 117.1(5) . . ?
C13 C12 C121 120.1(5) . . ?
C11 C12 C121 122.8(4) . . ?
C14 C13 C12 122.3(5) . . ?
C13 C14 C15 119.3(5) . . ?
C14 C15 C16 121.3(5) . . ?
C11 C16 C15 117.6(5) . . ?
C11 C16 C161 123.1(4) . . ?
C15 C16 C161 119.3(5) . . ?
C12 C121 C123 112.9(4) . . ?
C12 C121 C122 110.1(4) . . ?
C123 C121 C122 110.5(5) . . ?
C162 C161 C16 111.6(5) . . ?
C162 C161 C163 110.5(5) . . ?
C16 C161 C163 111.5(5) . . ?
C26 C21 C22 121.3(4) . . ?
C26 C21 N2 119.4(4) . . ?
C22 C21 N2 119.3(4) . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C221 119.9(4) . . ?
C21 C22 C221 122.3(4) . . ?
C24 C23 C22 122.0(5) . . ?
C23 C24 C25 119.7(5) . . ?
C24 C25 C26 121.5(5) . . ?
C25 C26 C21 117.8(4) . . ?
C25 C26 C261 120.0(4) . . ?
C21 C26 C261 122.3(4) . . ?
C22 C221 C222 109.2(4) . . ?
C22 C221 C223 112.9(4) . . ?
C222 C221 C223 110.5(4) . . ?
C263 C261 C262 110.4(6) . . ?
C263 C261 C26 111.4(5) . . ?
C262 C261 C26 112.3(5) . . ?
F2 Ge2 N4 97.50(15) . . ?
F2 Ge2 N3 99.07(16) . . ?
N4 Ge2 N3 97.38(16) . . ?
F2 Ge2 Se2 116.56(12) . . ?
N4 Ge2 Se2 120.48(12) . . ?
N3 Ge2 Se2 121.08(12) . . ?
C8 N3 C31 120.1(4) . . ?
C8 N3 Ge2 121.0(3) . . ?
C31 N3 Ge2 118.9(3) . . ?
C6 N4 C41 120.0(4) . . ?
C6 N4 Ge2 121.6(3) . . ?
C41 N4 Ge2 118.2(3) . . ?
N4 C6 C7 123.1(4) . . ?
N4 C6 C9 119.5(5) . . ?
C7 C6 C9 117.4(5) . . ?
C8 C7 C6 127.0(5) . . ?
N3 C8 C7 123.7(5) . . ?
N3 C8 C10 118.9(4) . . ?
C7 C8 C10 117.4(5) . . ?
C32 C31 C36 122.1(4) . . ?
C32 C31 N3 118.6(4) . . ?
C36 C31 N3 119.3(4) . . ?
C33 C32 C31 117.7(5) . . ?
C33 C32 C321 119.2(5) . . ?
C31 C32 C321 123.1(4) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 120.9(5) . . ?
C34 C35 C36 121.3(5) . . ?
C35 C36 C31 117.2(5) . . ?
C35 C36 C361 119.9(5) . . ?
C31 C36 C361 122.9(4) . . ?
C32 C321 C323 109.5(5) . . ?
C32 C321 C322 112.0(5) . . ?
C323 C321 C322 110.4(5) . . ?
C36 C361 C363 111.7(5) . . ?
C36 C361 C362 109.3(5) . . ?
C363 C361 C362 111.3(6) . . ?
C46 C41 C42 123.2(5) . . ?
C46 C41 N4 117.9(4) . . ?
C42 C41 N4 118.9(5) . . ?
C43 C42 C41 117.0(6) . . ?
C43 C42 C421 119.7(5) . . ?
C41 C42 C421 123.4(5) . . ?
C44 C43 C42 121.1(6) . . ?
C43 C44 C45 120.9(6) . . ?
C44 C45 C46 121.4(6) . . ?
C41 C46 C45 116.4(5) . . ?
C41 C46 C461 123.4(4) . . ?
C45 C46 C461 120.2(5) . . ?
C42 C421 C422 111.4(7) . . ?
C42 C421 C423 112.1(5) . . ?
C422 C421 C423 109.6(6) . . ?
C46 C461 C462 113.8(5) . . ?
C46 C461 C463 111.0(4) . . ?
C462 C461 C463 109.4(5) . . ?
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 F1 1.758(3) . ?
Ge1 N1 1.886(3) . ?
Ge1 N2 1.898(4) . ?
Ge1 Se1 2.1762(7) . ?
N1 C1 1.345(6) . ?
N1 C11 1.453(6) . ?
N2 C3 1.349(6) . ?
N2 C21 1.449(6) . ?
C1 C2 1.390(6) . ?
C1 C4 1.501(6) . ?
C2 C3 1.394(6) . ?
C3 C5 1.491(7) . ?
C11 C16 1.392(7) . ?
C11 C12 1.393(7) . ?
C12 C13 1.388(7) . ?
C12 C121 1.513(7) . ?
C13 C14 1.371(7) . ?
C14 C15 1.377(8) . ?
C15 C16 1.398(7) . ?
C16 C161 1.516(8) . ?
C121 C123 1.519(7) . ?
C121 C122 1.530(7) . ?
C161 C162 1.507(9) . ?
C161 C163 1.548(9) . ?
C21 C26 1.404(6) . ?
C21 C22 1.406(6) . ?
C22 C23 1.380(7) . ?
C22 C221 1.523(7) . ?
C23 C24 1.371(7) . ?
C24 C25 1.374(7) . ?
C25 C26 1.388(7) . ?
C26 C261 1.513(7) . ?
C221 C222 1.525(7) . ?
C221 C223 1.529(7) . ?
C261 C263 1.503(9) . ?
C261 C262 1.505(8) . ?
Ge2 F2 1.751(3) . ?
Ge2 N4 1.881(4) . ?
Ge2 N3 1.883(4) . ?
Ge2 Se2 2.1724(8) . ?
N3 C8 1.327(6) . ?
N3 C31 1.448(6) . ?
N4 C6 1.338(6) . ?
N4 C41 1.457(6) . ?
C6 C7 1.393(7) . ?
C6 C9 1.509(7) . ?
C7 C8 1.391(7) . ?
C8 C10 1.494(7) . ?
C31 C32 1.398(7) . ?
C31 C36 1.412(7) . ?
C32 C33 1.387(7) . ?
C32 C321 1.518(7) . ?
C33 C34 1.372(8) . ?
C34 C35 1.371(8) . ?
C35 C36 1.381(7) . ?
C36 C361 1.516(8) . ?
C321 C323 1.524(9) . ?
C321 C322 1.528(8) . ?
C361 C363 1.518(9) . ?
C361 C362 1.536(10) . ?
C41 C46 1.394(7) . ?
C41 C42 1.398(7) . ?
C42 C43 1.391(8) . ?
C42 C421 1.498(9) . ?
C43 C44 1.359(9) . ?
C44 C45 1.370(9) . ?
C45 C46 1.397(7) . ?
C46 C461 1.509(7) . ?
C421 C422 1.530(10) . ?
C421 C423 1.554(10) . ?
C461 C462 1.522(7) . ?
C461 C463 1.534(8) . ?
