#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180153 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104960.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_7104960
loop_
_publ_author_name
'Yao, Shenglai'
'Xiong, Yun'
'Driess, Matthias'
_publ_section_title
;
 From NHC-->germylenes to stable NHC-->germanone complexes.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6466
_journal_page_last               6468
_journal_paper_doi               10.1039/b914060c
_journal_year                    2009
_chemical_formula_sum            'C40 H60 Ge N4 O'
_chemical_formula_weight         685.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.333(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2684(5)
_cell_length_b                   16.9410(4)
_cell_length_c                   21.6339(5)
_cell_measurement_reflns_used    18973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3558
_cell_measurement_theta_min      3.0395
_cell_volume                     7772.6(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71416
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         13672
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0428
_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)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                9650
_reflns_number_total             13672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914060c.txt
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7104960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.088088(13) 0.564395(16) 0.258043(12) 0.01403(7) Uani 1 1 d . . .
Ge2 Ge 0.416184(13) 0.111085(16) 0.263482(13) 0.01628(8) Uani 1 1 d . . .
O1 O 0.06759(8) 0.65811(9) 0.24349(8) 0.0207(4) Uani 1 1 d . . .
O2 O 0.43581(8) 0.01644(10) 0.25748(8) 0.0266(5) Uani 1 1 d . . .
N1 N 0.16156(9) 0.52599(11) 0.22629(9) 0.0154(5) Uani 1 1 d . . .
N2 N 0.10382(10) 0.53930(12) 0.34110(9) 0.0170(5) Uani 1 1 d . . .
N3 N -0.01682(9) 0.51380(11) 0.16569(10) 0.0164(5) Uani 1 1 d . . .
N4 N 0.01045(10) 0.41441(11) 0.22481(10) 0.0182(5) Uani 1 1 d . . .
N5 N 0.34460(10) 0.13707(11) 0.30404(9) 0.0173(5) Uani 1 1 d . . .
N6 N 0.39782(10) 0.16063(12) 0.18790(10) 0.0191(5) Uani 1 1 d . . .
N7 N 0.52993(10) 0.13333(12) 0.35426(10) 0.0219(5) Uani 1 1 d . . .
N8 N 0.50018(10) 0.24811(13) 0.31859(10) 0.0241(6) Uani 1 1 d . . .
C1 C 0.26359(13) 0.46343(16) 0.24199(13) 0.0302(7) Uani 1 1 d . . .
H1A H 0.2747 0.4810 0.2026 0.036 Uiso 1 1 calc R . .
H1B H 0.2926 0.4331 0.2677 0.036 Uiso 1 1 calc R . .
C2 C 0.20651(12) 0.48162(15) 0.26158(12) 0.0184(6) Uani 1 1 d . . .
C3 C 0.19070(12) 0.45259(15) 0.32204(12) 0.0214(7) Uani 1 1 d . . .
H3 H 0.2148 0.4087 0.3377 0.026 Uiso 1 1 calc R . .
C4 C 0.14703(13) 0.47891(15) 0.35879(12) 0.0205(7) Uani 1 1 d . . .
C5 C 0.13921(13) 0.44124(16) 0.42064(12) 0.0301(7) Uani 1 1 d . . .
H5A H 0.1709 0.3997 0.4282 0.045 Uiso 1 1 calc R . .
H5B H 0.0969 0.4182 0.4207 0.045 Uiso 1 1 calc R . .
H5C H 0.1447 0.4813 0.4533 0.045 Uiso 1 1 calc R . .
C6 C 0.17604(12) 0.55122(15) 0.16539(12) 0.0180(6) Uani 1 1 d . . .
C7 C 0.16677(12) 0.49914(15) 0.11451(12) 0.0186(6) Uani 1 1 d . . .
C8 C 0.18115(12) 0.52529(17) 0.05639(13) 0.0256(7) Uani 1 1 d . . .
H8 H 0.1765 0.4900 0.0222 0.031 Uiso 1 1 calc R . .
C9 C 0.20195(13) 0.60112(18) 0.04703(13) 0.0304(7) Uani 1 1 d . . .
H9 H 0.2104 0.6183 0.0067 0.037 Uiso 1 1 calc R . .
C10 C 0.21032(13) 0.65156(17) 0.09662(14) 0.0300(7) Uani 1 1 d . . .
H10 H 0.2242 0.7040 0.0899 0.036 Uiso 1 1 calc R . .
C11 C 0.19909(12) 0.62810(15) 0.15637(13) 0.0210(7) Uani 1 1 d . . .
C12 C 0.21539(13) 0.68493(15) 0.20963(13) 0.0266(7) Uani 1 1 d . . .
H12 H 0.1972 0.6630 0.2473 0.032 Uiso 1 1 calc R . .
C13 C 0.28677(14) 0.68879(19) 0.22304(16) 0.0486(9) Uani 1 1 d . . .
H13A H 0.3058 0.7127 0.1877 0.073 Uiso 1 1 calc R . .
H13B H 0.3035 0.6353 0.2299 0.073 Uiso 1 1 calc R . .
H13C H 0.2969 0.7208 0.2602 0.073 Uiso 1 1 calc R . .
C14 C 0.18753(15) 0.76653(16) 0.19811(16) 0.0449(9) Uani 1 1 d . . .
H14A H 0.2069 0.7912 0.1633 0.067 Uiso 1 1 calc R . .
H14B H 0.1958 0.7990 0.2353 0.067 Uiso 1 1 calc R . .
H14C H 0.1419 0.7621 0.1883 0.067 Uiso 1 1 calc R . .
C15 C 0.14257(14) 0.41523(15) 0.12079(13) 0.0271(7) Uani 1 1 d . . .
H15 H 0.1273 0.4096 0.1632 0.033 Uiso 1 1 calc R . .
C16 C 0.19498(16) 0.35478(18) 0.11462(17) 0.0576(11) Uani 1 1 d . . .
H16A H 0.2114 0.3598 0.0737 0.086 Uiso 1 1 calc R . .
H16B H 0.1781 0.3015 0.1194 0.086 Uiso 1 1 calc R . .
H16C H 0.2290 0.3643 0.1468 0.086 Uiso 1 1 calc R . .
C17 C 0.08782(13) 0.39549(17) 0.07382(14) 0.0371(8) Uani 1 1 d . . .
H17A H 0.0562 0.4375 0.0736 0.056 Uiso 1 1 calc R . .
H17B H 0.0688 0.3454 0.0851 0.056 Uiso 1 1 calc R . .
H17C H 0.1033 0.3909 0.0325 0.056 Uiso 1 1 calc R . .
C18 C 0.08672(13) 0.59392(15) 0.38842(12) 0.0203(7) Uani 1 1 d . . .
C19 C 0.13389(14) 0.64173(16) 0.41889(12) 0.0279(7) Uani 1 1 d . . .
C20 C 0.11670(18) 0.68953(17) 0.46707(14) 0.0425(9) Uani 1 1 d . . .
H20 H 0.1480 0.7204 0.4895 0.051 Uiso 1 1 calc R . .
C21 C 0.0553(2) 0.69305(19) 0.48283(15) 0.0507(10) Uani 1 1 d . . .
H21 H 0.0448 0.7263 0.5159 0.061 Uiso 1 1 calc R . .
C22 C 0.00938(16) 0.64918(18) 0.45140(14) 0.0419(9) Uani 1 1 d . . .
H22 H -0.0331 0.6539 0.4616 0.050 Uiso 1 1 calc R . .
C23 C 0.02428(14) 0.59745(16) 0.40441(12) 0.0270(7) Uani 1 1 d . . .
C24 C -0.02823(13) 0.54860(17) 0.37139(13) 0.0303(8) Uani 1 1 d . . .
H24 H -0.0076 0.5074 0.3467 0.036 Uiso 1 1 calc R . .
C25 C -0.06841(15) 0.50516(19) 0.41642(15) 0.0469(9) Uani 1 1 d . . .
H25A H -0.0413 0.4709 0.4435 0.070 Uiso 1 1 calc R . .
H25B H -0.1002 0.4731 0.3929 0.070 Uiso 1 1 calc R . .
H25C H -0.0894 0.5437 0.4417 0.070 Uiso 1 1 calc R . .
C26 C -0.06966(14) 0.59825(18) 0.32574(14) 0.0431(9) Uani 1 1 d . . .
H26A H -0.0908 0.6394 0.3483 0.065 Uiso 1 1 calc R . .
H26B H -0.1014 0.5644 0.3038 0.065 Uiso 1 1 calc R . .
H26C H -0.0434 0.6228 0.2957 0.065 Uiso 1 1 calc R . .
C27 C 0.20126(14) 0.64414(17) 0.40061(14) 0.0335(8) Uani 1 1 d U . .
H27 H 0.2035 0.6107 0.3627 0.040 Uiso 1 1 calc R . .
C28 C 0.24829(17) 0.6105(2) 0.45072(17) 0.0670(11) Uani 1 1 d U . .
H28A H 0.2446 0.6393 0.4896 0.101 Uiso 1 1 calc R . .
H28B H 0.2912 0.6163 0.4377 0.101 Uiso 1 1 calc R . .
H28C H 0.2392 0.5545 0.4570 0.101 Uiso 1 1 calc R . .
C29 C 0.22133(16) 0.72783(17) 0.38412(15) 0.0489(9) Uani 1 1 d U . .
H29A H 0.1921 0.7488 0.3509 0.073 Uiso 1 1 calc R . .
H29B H 0.2641 0.7266 0.3701 0.073 Uiso 1 1 calc R . .
H29C H 0.2207 0.7618 0.4208 0.073 Uiso 1 1 calc R . .
C30 C 0.02030(11) 0.49274(14) 0.21660(12) 0.0153(6) Uani 1 1 d . . .
C31 C -0.04936(12) 0.44835(15) 0.14123(12) 0.0206(6) Uani 1 1 d . . .
C32 C -0.03293(12) 0.38643(16) 0.17860(12) 0.0226(6) Uani 1 1 d . . .
C33 C 0.03841(13) 0.36877(15) 0.27833(12) 0.0235(7) Uani 1 1 d . . .
H33 H 0.0639 0.4068 0.3053 0.028 Uiso 1 1 calc R . .
C34 C -0.01189(13) 0.33501(16) 0.31765(13) 0.0322(8) Uani 1 1 d . . .
H34A H -0.0453 0.3742 0.3212 0.048 Uiso 1 1 calc R . .
H34B H 0.0072 0.3220 0.3590 0.048 Uiso 1 1 calc R . .
H34C H -0.0298 0.2872 0.2979 0.048 Uiso 1 1 calc R . .
C35 C 0.08378(15) 0.30526(17) 0.25916(15) 0.0440(9) Uani 1 1 d . . .
H35A H 0.0601 0.2639 0.2358 0.066 Uiso 1 1 calc R . .
H35B H 0.1059 0.2822 0.2962 0.066 Uiso 1 1 calc R . .
H35C H 0.1145 0.3288 0.2331 0.066 Uiso 1 1 calc R . .
C36 C -0.02151(12) 0.59655(15) 0.14142(12) 0.0214(7) Uani 1 1 d . . .
H36 H 0.0009 0.6310 0.1735 0.026 Uiso 1 1 calc R . .
C37 C 0.01258(13) 0.60605(17) 0.08273(13) 0.0320(7) Uani 1 1 d . . .
H37A H 0.0569 0.5912 0.0911 0.048 Uiso 1 1 calc R . .
H37B H 0.0099 0.6612 0.0690 0.048 Uiso 1 1 calc R . .
H37C H -0.0071 0.5719 0.0502 0.048 Uiso 1 1 calc R . .
C38 C -0.08974(12) 0.62449(16) 0.13442(13) 0.0299(7) Uani 1 1 d . . .
H38A H -0.1124 0.5962 0.1000 0.045 Uiso 1 1 calc R . .
H38B H -0.0909 0.6813 0.1259 0.045 Uiso 1 1 calc R . .
H38C H -0.1099 0.6139 0.1728 0.045 Uiso 1 1 calc R . .
C39 C -0.09195(13) 0.44711(16) 0.08347(12) 0.0313(7) Uani 1 1 d . . .
H39A H -0.0968 0.3927 0.0685 0.047 Uiso 1 1 calc R . .
H39B H -0.0738 0.4795 0.0518 0.047 Uiso 1 1 calc R . .
H39C H -0.1333 0.4683 0.0921 0.047 Uiso 1 1 calc R . .
C40 C -0.05265(15) 0.30199(16) 0.17006(14) 0.0448(9) Uani 1 1 d . . .
H40A H -0.0703 0.2829 0.2079 0.067 Uiso 1 1 calc R . .
H40B H -0.0159 0.2699 0.1616 0.067 Uiso 1 1 calc R . .
H40C H -0.0846 0.2979 0.1351 0.067 Uiso 1 1 calc R . .
C41 C 0.24319(13) 0.20207(17) 0.30489(13) 0.0330(8) Uani 1 1 d . . .
H41A H 0.2332 0.1723 0.3401 0.040 Uiso 1 1 calc R . .
H41B H 0.2139 0.2395 0.2871 0.040 Uiso 1 1 calc R . .
C42 C 0.29927(13) 0.19116(15) 0.28014(12) 0.0200(6) Uani 1 1 d . . .
C43 C 0.31365(12) 0.23893(15) 0.22658(12) 0.0202(6) Uani 1 1 d . . .
H43 H 0.2904 0.2866 0.2212 0.024 Uiso 1 1 calc R . .
C44 C 0.35519(12) 0.22485(15) 0.18378(12) 0.0203(6) Uani 1 1 d . . .
C45 C 0.36104(13) 0.27857(15) 0.13009(13) 0.0302(7) Uani 1 1 d . . .
H45A H 0.3339 0.3247 0.1342 0.045 Uiso 1 1 calc R . .
H45B H 0.3481 0.2506 0.0916 0.045 Uiso 1 1 calc R . .
H45C H 0.4050 0.2958 0.1292 0.045 Uiso 1 1 calc R . .
C46 C 0.33342(12) 0.09731(16) 0.36114(12) 0.0208(7) Uani 1 1 d . . .
C47 C 0.30882(13) 0.02007(16) 0.35970(14) 0.0269(7) Uani 1 1 d . . .
C48 C 0.30053(14) -0.01695(19) 0.41564(16) 0.0406(9) Uani 1 1 d . . .
H48 H 0.2851 -0.0696 0.4154 0.049 Uiso 1 1 calc R . .
C49 C 0.31408(15) 0.0206(2) 0.47153(16) 0.0460(9) Uani 1 1 d . . .
H49 H 0.3079 -0.0060 0.5093 0.055 Uiso 1 1 calc R . .
C50 C 0.33664(14) 0.0969(2) 0.47242(14) 0.0401(8) Uani 1 1 d . . .
H50 H 0.3457 0.1227 0.5111 0.048 Uiso 1 1 calc R . .
C51 C 0.34642(13) 0.13687(17) 0.41773(13) 0.0291(7) Uani 1 1 d . . .
C52 C 0.36897(15) 0.22175(18) 0.42114(14) 0.0399(9) Uani 1 1 d . . .
H52 H 0.3779 0.2383 0.3783 0.048 Uiso 1 1 calc R . .
C53 C 0.43034(15) 0.2300(2) 0.46251(15) 0.0533(10) Uani 1 1 d . . .
H53A H 0.4222 0.2184 0.5056 0.080 Uiso 1 1 calc R . .
H53B H 0.4464 0.2839 0.4597 0.080 Uiso 1 1 calc R . .
H53C H 0.4617 0.1927 0.4488 0.080 Uiso 1 1 calc R . .
C54 C 0.31855(16) 0.2775(2) 0.44310(16) 0.0596(11) Uani 1 1 d . . .
H54A H 0.2810 0.2752 0.4140 0.089 Uiso 1 1 calc R . .
H54B H 0.3350 0.3316 0.4449 0.089 Uiso 1 1 calc R . .
H54C H 0.3075 0.2614 0.4844 0.089 Uiso 1 1 calc R . .
C55 C 0.28848(14) -0.02226(16) 0.30009(14) 0.0316(8) Uani 1 1 d . . .
H55 H 0.3013 0.0111 0.2651 0.038 Uiso 1 1 calc R . .
C56 C 0.32083(15) -0.10255(17) 0.29530(16) 0.0481(9) Uani 1 1 d . . .
H56A H 0.3666 -0.0957 0.3015 0.072 Uiso 1 1 calc R . .
H56B H 0.3100 -0.1252 0.2542 0.072 Uiso 1 1 calc R . .
H56C H 0.3066 -0.1381 0.3271 0.072 Uiso 1 1 calc R . .
C57 C 0.21682(14) -0.03106(19) 0.29260(16) 0.0465(9) Uani 1 1 d . . .
H57A H 0.2031 -0.0667 0.3246 0.070 Uiso 1 1 calc R . .
H57B H 0.2043 -0.0529 0.2515 0.070 Uiso 1 1 calc R . .
H57C H 0.1971 0.0207 0.2968 0.070 Uiso 1 1 calc R . .
C58 C 0.40792(13) 0.11988(15) 0.13116(12) 0.0210(6) Uani 1 1 d . . .
C59 C 0.35721(13) 0.07887(16) 0.09995(13) 0.0255(7) Uani 1 1 d . . .
C60 C 0.36670(15) 0.04568(17) 0.04277(14) 0.0345(8) Uani 1 1 d . . .
H60 H 0.3327 0.0190 0.0207 0.041 Uiso 1 1 calc R . .
C61 C 0.42335(16) 0.05015(18) 0.01729(14) 0.0398(9) Uani 1 1 d . . .
H61 H 0.4283 0.0276 -0.0223 0.048 Uiso 1 1 calc R . .
C62 C 0.47359(15) 0.08762(17) 0.04935(14) 0.0336(8) Uani 1 1 d . . .
H62 H 0.5133 0.0894 0.0320 0.040 Uiso 1 1 calc R . .
C63 C 0.46692(13) 0.12278(15) 0.10668(13) 0.0247(7) Uani 1 1 d . . .
C64 C 0.52339(13) 0.16114(17) 0.14090(14) 0.0315(8) Uani 1 1 d . . .
H64 H 0.5075 0.1929 0.1754 0.038 Uiso 1 1 calc R . .
C65 C 0.55916(15) 0.2179(2) 0.10070(17) 0.0577(11) Uani 1 1 d . . .
H65A H 0.5778 0.1881 0.0678 0.087 Uiso 1 1 calc R . .
H65B H 0.5926 0.2444 0.1265 0.087 Uiso 1 1 calc R . .
H65C H 0.5299 0.2574 0.0821 0.087 Uiso 1 1 calc R . .
C66 C 0.56782(14) 0.09875(19) 0.17032(15) 0.0497(9) Uani 1 1 d . . .
H66A H 0.5442 0.0632 0.1958 0.075 Uiso 1 1 calc R . .
H66B H 0.6015 0.1246 0.1964 0.075 Uiso 1 1 calc R . .
H66C H 0.5863 0.0684 0.1377 0.075 Uiso 1 1 calc R . .
C67 C 0.29317(13) 0.06958(17) 0.12608(13) 0.0298(7) Uani 1 1 d . . .
H67 H 0.2967 0.0909 0.1693 0.036 Uiso 1 1 calc R . .
C68 C 0.27502(16) -0.01814(17) 0.12971(15) 0.0457(9) Uani 1 1 d . . .
H68A H 0.2701 -0.0404 0.0878 0.069 Uiso 1 1 calc R . .
H68B H 0.2352 -0.0231 0.1494 0.069 Uiso 1 1 calc R . .
H68C H 0.3082 -0.0468 0.1543 0.069 Uiso 1 1 calc R . .
C69 C 0.24195(13) 0.11625(19) 0.08922(15) 0.0459(9) Uani 1 1 d . . .
H69A H 0.2529 0.1724 0.0902 0.069 Uiso 1 1 calc R . .
H69B H 0.2016 0.1087 0.1076 0.069 Uiso 1 1 calc R . .
H69C H 0.2383 0.0977 0.0462 0.069 Uiso 1 1 calc R . .
C70 C 0.48755(12) 0.16947(15) 0.31375(12) 0.0196(6) Uani 1 1 d . . .
C71 C 0.56841(13) 0.18910(18) 0.38512(13) 0.0284(7) Uani 1 1 d . . .
C72 C 0.55044(13) 0.26078(18) 0.36238(13) 0.0291(7) Uani 1 1 d . . .
C73 C 0.46793(14) 0.30888(16) 0.27836(15) 0.0372(8) Uani 1 1 d . . .
H73 H 0.4338 0.2811 0.2526 0.045 Uiso 1 1 calc R . .
C74 C 0.51198(17) 0.34353(18) 0.23366(16) 0.0554(10) Uani 1 1 d . . .
H74A H 0.5357 0.3873 0.2537 0.083 Uiso 1 1 calc R . .
H74B H 0.4873 0.3630 0.1967 0.083 Uiso 1 1 calc R . .
H74C H 0.5414 0.3027 0.2217 0.083 Uiso 1 1 calc R . .
C75 C 0.43578(15) 0.37270(18) 0.31451(18) 0.0571(11) Uani 1 1 d . . .
H75A H 0.4074 0.3479 0.3425 0.086 Uiso 1 1 calc R . .
H75B H 0.4115 0.4075 0.2855 0.086 Uiso 1 1 calc R . .
H75C H 0.4678 0.4036 0.3388 0.086 Uiso 1 1 calc R . .
C76 C 0.53414(13) 0.04555(16) 0.36121(13) 0.0292(7) Uani 1 1 d . . .
H76 H 0.5041 0.0225 0.3282 0.035 Uiso 1 1 calc R . .
C77 C 0.51213(16) 0.01847(19) 0.42281(15) 0.0501(10) Uani 1 1 d . . .
H77A H 0.5406 0.0393 0.4567 0.075 Uiso 1 1 calc R . .
H77B H 0.5122 -0.0393 0.4244 0.075 Uiso 1 1 calc R . .
H77C H 0.4693 0.0380 0.4272 0.075 Uiso 1 1 calc R . .
C78 C 0.59945(13) 0.01581(17) 0.34863(14) 0.0387(8) Uani 1 1 d . . .
H78A H 0.6108 0.0359 0.3085 0.058 Uiso 1 1 calc R . .
H78B H 0.5994 -0.0420 0.3479 0.058 Uiso 1 1 calc R . .
H78C H 0.6302 0.0344 0.3814 0.058 Uiso 1 1 calc R . .
C79 C 0.61837(14) 0.1722(2) 0.43574(14) 0.0459(9) Uani 1 1 d . . .
H79A H 0.6334 0.2220 0.4547 0.069 Uiso 1 1 calc R . .
H79B H 0.6536 0.1448 0.4185 0.069 Uiso 1 1 calc R . .
H79C H 0.6009 0.1389 0.4672 0.069 Uiso 1 1 calc R . .
C80 C 0.57663(15) 0.34059(18) 0.38057(16) 0.0518(10) Uani 1 1 d . . .
H80A H 0.5492 0.3660 0.4091 0.078 Uiso 1 1 calc R . .
H80B H 0.5787 0.3734 0.3434 0.078 Uiso 1 1 calc R . .
H80C H 0.6191 0.3345 0.4010 0.078 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'
O O 0.0106 0.0060 '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'
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
O1 Ge1 N2 115.25(8) . . ?
O1 Ge1 N1 118.35(8) . . ?
N2 Ge1 N1 100.47(9) . . ?
O1 Ge1 C30 108.48(9) . . ?
N2 Ge1 C30 111.08(9) . . ?
N1 Ge1 C30 102.36(9) . . ?
O2 Ge2 N6 113.88(9) . . ?
O2 Ge2 N5 118.83(9) . . ?
N6 Ge2 N5 100.54(9) . . ?
O2 Ge2 C70 109.01(10) . . ?
N6 Ge2 C70 110.32(10) . . ?
N5 Ge2 C70 103.54(10) . . ?
C2 N1 C6 118.3(2) . . ?
C2 N1 Ge1 122.86(17) . . ?
C6 N1 Ge1 118.36(15) . . ?
C4 N2 C18 117.8(2) . . ?
C4 N2 Ge1 119.78(17) . . ?
C18 N2 Ge1 120.21(16) . . ?
C30 N3 C31 110.0(2) . . ?
C30 N3 C36 123.5(2) . . ?
C31 N3 C36 126.5(2) . . ?
C30 N4 C32 109.9(2) . . ?
C30 N4 C33 123.8(2) . . ?
C32 N4 C33 126.1(2) . . ?
C42 N5 C46 117.9(2) . . ?
C42 N5 Ge2 122.96(17) . . ?
C46 N5 Ge2 119.05(16) . . ?
C44 N6 C58 116.8(2) . . ?
C44 N6 Ge2 119.68(17) . . ?
C58 N6 Ge2 120.03(16) . . ?
C70 N7 C71 110.1(2) . . ?
C70 N7 C76 123.1(2) . . ?
C71 N7 C76 126.8(2) . . ?
C70 N8 C72 109.9(2) . . ?
C70 N8 C73 123.7(2) . . ?
C72 N8 C73 126.2(2) . . ?
C1 C2 N1 123.0(2) . . ?
C1 C2 C3 118.5(2) . . ?
N1 C2 C3 118.4(2) . . ?
C4 C3 C2 129.4(2) . . ?
C3 C4 N2 123.1(2) . . ?
C3 C4 C5 120.9(2) . . ?
N2 C4 C5 115.9(2) . . ?
C11 C6 C7 119.9(2) . . ?
C11 C6 N1 120.1(2) . . ?
C7 C6 N1 120.0(2) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C15 118.6(2) . . ?
C6 C7 C15 122.8(2) . . ?
C9 C8 C7 121.7(3) . . ?
C10 C9 C8 119.3(3) . . ?
C9 C10 C11 121.8(3) . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C12 118.6(2) . . ?
C6 C11 C12 122.8(2) . . ?
C14 C12 C11 112.9(2) . . ?
C14 C12 C13 111.3(2) . . ?
C11 C12 C13 109.7(2) . . ?
C7 C15 C17 113.1(2) . . ?
C7 C15 C16 111.4(2) . . ?
C17 C15 C16 108.7(2) . . ?
C23 C18 C19 120.9(2) . . ?
C23 C18 N2 119.8(2) . . ?
C19 C18 N2 119.3(2) . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 C27 119.2(3) . . ?
C18 C19 C27 123.1(2) . . ?
C21 C20 C19 121.3(3) . . ?
C22 C21 C20 120.6(3) . . ?
C21 C22 C23 120.7(3) . . ?
C22 C23 C18 118.6(3) . . ?
C22 C23 C24 118.9(3) . . ?
C18 C23 C24 122.5(2) . . ?
C23 C24 C26 111.8(2) . . ?
C23 C24 C25 112.8(3) . . ?
C26 C24 C25 110.7(2) . . ?
C19 C27 C28 112.7(3) . . ?
C19 C27 C29 111.8(2) . . ?
C28 C27 C29 109.3(3) . . ?
N3 C30 N4 106.1(2) . . ?
N3 C30 Ge1 123.38(17) . . ?
N4 C30 Ge1 129.44(18) . . ?
C32 C31 N3 107.0(2) . . ?
C32 C31 C39 127.2(2) . . ?
N3 C31 C39 125.8(2) . . ?
C31 C32 N4 107.0(2) . . ?
C31 C32 C40 127.5(3) . . ?
N4 C32 C40 125.3(2) . . ?
N4 C33 C35 112.4(2) . . ?
N4 C33 C34 112.0(2) . . ?
C35 C33 C34 111.8(2) . . ?
N3 C36 C37 111.7(2) . . ?
N3 C36 C38 111.3(2) . . ?
C37 C36 C38 113.3(2) . . ?
C41 C42 N5 123.0(2) . . ?
C41 C42 C43 118.7(2) . . ?
N5 C42 C43 118.3(2) . . ?
C44 C43 C42 129.2(2) . . ?
C43 C44 N6 122.9(2) . . ?
C43 C44 C45 121.7(2) . . ?
N6 C44 C45 115.4(2) . . ?
C51 C46 C47 120.7(2) . . ?
C51 C46 N5 119.3(2) . . ?
C47 C46 N5 120.0(2) . . ?
C48 C47 C46 118.2(3) . . ?
C48 C47 C55 118.9(3) . . ?
C46 C47 C55 122.8(2) . . ?
C49 C48 C47 121.7(3) . . ?
C48 C49 C50 119.7(3) . . ?
C49 C50 C51 121.2(3) . . ?
C50 C51 C46 118.4(3) . . ?
C50 C51 C52 119.1(3) . . ?
C46 C51 C52 122.4(3) . . ?
C51 C52 C54 111.9(3) . . ?
C51 C52 C53 111.5(3) . . ?
C54 C52 C53 110.4(3) . . ?
C47 C55 C57 110.9(2) . . ?
C47 C55 C56 112.2(3) . . ?
C57 C55 C56 110.8(2) . . ?
C63 C58 C59 120.7(2) . . ?
C63 C58 N6 120.1(2) . . ?
C59 C58 N6 119.1(2) . . ?
C60 C59 C58 117.9(3) . . ?
C60 C59 C67 118.9(3) . . ?
C58 C59 C67 123.1(2) . . ?
C61 C60 C59 122.0(3) . . ?
C60 C61 C62 119.7(3) . . ?
C61 C62 C63 121.1(3) . . ?
C62 C63 C58 118.5(3) . . ?
C62 C63 C64 119.3(3) . . ?
C58 C63 C64 122.2(2) . . ?
C63 C64 C66 110.6(2) . . ?
C63 C64 C65 113.7(3) . . ?
C66 C64 C65 110.6(2) . . ?
C59 C67 C69 112.1(2) . . ?
C59 C67 C68 110.7(2) . . ?
C69 C67 C68 110.8(2) . . ?
N7 C70 N8 105.9(2) . . ?
N7 C70 Ge2 123.63(18) . . ?
N8 C70 Ge2 130.23(19) . . ?
C72 C71 N7 107.2(2) . . ?
C72 C71 C79 127.1(3) . . ?
N7 C71 C79 125.7(3) . . ?
C71 C72 N8 106.9(2) . . ?
C71 C72 C80 128.5(3) . . ?
N8 C72 C80 124.6(3) . . ?
N8 C73 C74 111.3(3) . . ?
N8 C73 C75 113.4(3) . . ?
C74 C73 C75 112.0(3) . . ?
N7 C76 C77 111.6(2) . . ?
N7 C76 C78 111.1(2) . . ?
C77 C76 C78 113.8(2) . . ?
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 O1 1.6700(16) . ?
Ge1 N2 1.852(2) . ?
Ge1 N1 1.871(2) . ?
Ge1 C30 2.040(2) . ?
Ge2 O2 1.6643(17) . ?
Ge2 N6 1.853(2) . ?
Ge2 N5 1.866(2) . ?
Ge2 C70 2.053(3) . ?
N1 C2 1.397(3) . ?
N1 C6 1.440(3) . ?
N2 C4 1.409(3) . ?
N2 C18 1.447(3) . ?
N3 C30 1.354(3) . ?
N3 C31 1.390(3) . ?
N3 C36 1.498(3) . ?
N4 C30 1.357(3) . ?
N4 C32 1.391(3) . ?
N4 C33 1.479(3) . ?
N5 C42 1.400(3) . ?
N5 C46 1.443(3) . ?
N6 C44 1.415(3) . ?
N6 C58 1.438(3) . ?
N7 C70 1.355(3) . ?
N7 C71 1.388(3) . ?
N7 C76 1.497(3) . ?
N8 C70 1.361(3) . ?
N8 C72 1.390(3) . ?
N8 C73 1.482(3) . ?
C1 C2 1.351(3) . ?
C2 C3 1.460(3) . ?
C3 C4 1.343(3) . ?
C4 C5 1.503(3) . ?
C6 C11 1.411(3) . ?
C6 C7 1.413(3) . ?
C7 C8 1.389(3) . ?
C7 C15 1.521(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.372(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.521(4) . ?
C12 C14 1.517(4) . ?
C12 C13 1.525(4) . ?
C15 C17 1.524(4) . ?
C15 C16 1.527(4) . ?
C18 C23 1.398(4) . ?
C18 C19 1.413(4) . ?
C19 C20 1.391(4) . ?
C19 C27 1.515(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.367(4) . ?
C22 C23 1.397(4) . ?
C23 C24 1.524(4) . ?
C24 C26 1.526(4) . ?
C24 C25 1.532(4) . ?
C27 C28 1.528(4) . ?
C27 C29 1.531(4) . ?
C31 C32 1.354(3) . ?
C31 C39 1.487(4) . ?
C32 C40 1.498(3) . ?
C33 C35 1.523(4) . ?
C33 C34 1.527(4) . ?
C36 C37 1.517(4) . ?
C36 C38 1.523(3) . ?
C41 C42 1.356(3) . ?
C42 C43 1.464(3) . ?
C43 C44 1.348(3) . ?
C44 C45 1.488(3) . ?
C46 C51 1.405(4) . ?
C46 C47 1.409(4) . ?
C47 C48 1.386(4) . ?
C47 C55 1.510(4) . ?
C48 C49 1.377(4) . ?
C49 C50 1.378(4) . ?
C50 C51 1.393(4) . ?
C51 C52 1.516(4) . ?
C52 C54 1.531(4) . ?
C52 C53 1.532(4) . ?
C55 C57 1.528(4) . ?
C55 C56 1.531(4) . ?
C58 C63 1.399(4) . ?
C58 C59 1.411(4) . ?
C59 C60 1.387(4) . ?
C59 C67 1.522(4) . ?
C60 C61 1.364(4) . ?
C61 C62 1.383(4) . ?
C62 C63 1.393(4) . ?
C63 C64 1.510(4) . ?
C64 C66 1.524(4) . ?
C64 C65 1.536(4) . ?
C67 C69 1.522(4) . ?
C67 C68 1.539(4) . ?
C71 C72 1.354(4) . ?
C71 C79 1.495(4) . ?
C72 C80 1.503(4) . ?
C73 C74 1.515(4) . ?
C73 C75 1.526(4) . ?
C76 C77 1.517(4) . ?
C76 C78 1.521(4) . ?
