# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_compound_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 Ge N2'
_chemical_formula_weight         555.32

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   13.4531(5)
_cell_length_b                   16.6254(5)
_cell_length_c                   14.7792(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.700(4)
_cell_angle_gamma                90.00
_cell_volume                     3092.17(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7186
_cell_measurement_theta_min      2.8105
_cell_measurement_theta_max      28.8946

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_process_details   empirical


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13154
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6062
_reflns_number_gt                5227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+1.0264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6062
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.839597(15) 0.680043(11) 0.548197(13) 0.02021(7) Uani 1 1 d . . .
N1 N 0.75684(11) 0.71984(9) 0.63204(10) 0.0188(3) Uani 1 1 d . . .
N2 N 0.89856(11) 0.79450(9) 0.55834(10) 0.0189(3) Uani 1 1 d . . .
C1 C 0.75892(16) 0.77045(13) 0.78764(14) 0.0309(4) Uani 1 1 d . . .
H1A H 0.7491 0.7158 0.8080 0.046 Uiso 1 1 calc R . .
H1B H 0.6903 0.7983 0.7641 0.046 Uiso 1 1 calc R . .
H1C H 0.8081 0.7999 0.8428 0.046 Uiso 1 1 calc R . .
C2 C 0.80395(13) 0.76636(10) 0.70788(12) 0.0199(4) Uani 1 1 d . . .
C3 C 0.89216(14) 0.81371(11) 0.71676(13) 0.0233(4) Uani 1 1 d . . .
H3A H 0.9307 0.8347 0.7791 0.028 Uiso 1 1 calc R . .
C4 C 0.92953(13) 0.83336(10) 0.64170(13) 0.0209(4) Uani 1 1 d . . .
C5 C 1.00608(16) 0.90210(13) 0.66016(15) 0.0335(5) Uani 1 1 d . . .
H5A H 1.0060 0.9235 0.5984 0.050 Uiso 1 1 calc R . .
H5B H 1.0776 0.8833 0.6986 0.050 Uiso 1 1 calc R . .
H5C H 0.9847 0.9445 0.6956 0.050 Uiso 1 1 calc R . .
C6 C 0.79753(18) 0.59285(14) 0.34810(15) 0.0409(5) Uani 1 1 d . . .
H6A H 0.8442 0.5673 0.3215 0.049 Uiso 1 1 calc R . .
C7 C 0.72680(17) 0.55313(13) 0.38449(14) 0.0345(5) Uani 1 1 d . . .
H7A H 0.7179 0.4965 0.3861 0.041 Uiso 1 1 calc R . .
C8 C 0.67320(16) 0.60923(13) 0.41695(13) 0.0320(4) Uani 1 1 d . . .
H8A H 0.6181 0.5987 0.4416 0.038 Uiso 1 1 calc R . .
C9 C 0.71498(18) 0.68705(12) 0.40721(14) 0.0347(5) Uani 1 1 d . . .
H9A H 0.6667 0.7348 0.3902 0.042 Uiso 1 1 calc R . .
C10 C 0.78807(19) 0.67328(13) 0.35729(14) 0.0405(5) Uani 1 1 d . . .
H10A H 0.8235 0.7137 0.3347 0.049 Uiso 1 1 calc R . .
C11 C 0.65844(14) 0.67978(11) 0.62049(13) 0.0226(4) Uani 1 1 d . . .
C12 C 0.56203(15) 0.72041(12) 0.57556(14) 0.0286(4) Uani 1 1 d . . .
C13 C 0.46844(16) 0.67626(13) 0.55141(15) 0.0359(5) Uani 1 1 d . . .
H13A H 0.4023 0.7024 0.5204 0.043 Uiso 1 1 calc R . .
C14 C 0.47003(17) 0.59523(14) 0.57163(15) 0.0377(5) Uani 1 1 d . . .
H14A H 0.4057 0.5654 0.5513 0.045 Uiso 1 1 calc R . .
C15 C 0.56434(17) 0.55775(13) 0.62109(14) 0.0333(5) Uani 1 1 d . . .
H15A H 0.5640 0.5025 0.6375 0.040 Uiso 1 1 calc R . .
C16 C 0.66070(15) 0.59872(11) 0.64783(13) 0.0256(4) Uani 1 1 d . . .
C21 C 0.93428(15) 0.81985(11) 0.48150(13) 0.0245(4) Uani 1 1 d . . .
C22 C 1.02845(16) 0.78723(13) 0.47703(14) 0.0317(4) Uani 1 1 d . . .
C23 C 1.0569(2) 0.80851(15) 0.39826(17) 0.0461(6) Uani 1 1 d . . .
H23A H 1.1201 0.7870 0.3933 0.055 Uiso 1 1 calc R . .
C24 C 0.9961(2) 0.85954(17) 0.32792(17) 0.0537(7) Uani 1 1 d . . .
H24A H 1.0175 0.8731 0.2751 0.064 Uiso 1 1 calc R . .
C25 C 0.9041(2) 0.89121(14) 0.33343(15) 0.0451(6) Uani 1 1 d . . .
H25A H 0.8628 0.9270 0.2844 0.054 Uiso 1 1 calc R . .
C26 C 0.87018(16) 0.87172(12) 0.41006(14) 0.0310(4) Uani 1 1 d . . .
C121 C 0.55681(17) 0.81009(13) 0.55586(19) 0.0435(6) Uani 1 1 d . . .
H12A H 0.6313 0.8309 0.5768 0.052 Uiso 1 1 calc R . .
C122 C 0.4998(2) 0.85394(17) 0.6152(2) 0.0695(9) Uani 1 1 d . . .
H12B H 0.5337 0.8399 0.6837 0.104 Uiso 1 1 calc R . .
H12C H 0.4250 0.8377 0.5926 0.104 Uiso 1 1 calc R . .
H12D H 0.5045 0.9122 0.6072 0.104 Uiso 1 1 calc R . .
C123 C 0.5023(2) 0.83053(17) 0.4492(2) 0.0666(8) Uani 1 1 d . . .
H12E H 0.5367 0.8010 0.4109 0.100 Uiso 1 1 calc R . .
H12F H 0.5080 0.8885 0.4397 0.100 Uiso 1 1 calc R . .
H12G H 0.4272 0.8153 0.4283 0.100 Uiso 1 1 calc R . .
C161 C 0.76276(17) 0.55643(12) 0.70727(14) 0.0317(4) Uani 1 1 d . . .
H16A H 0.8220 0.5962 0.7209 0.038 Uiso 1 1 calc R . .
C162 C 0.7885(2) 0.48564(13) 0.65343(18) 0.0469(6) Uani 1 1 d . . .
H16B H 0.7957 0.5049 0.5934 0.070 Uiso 1 1 calc R . .
H16C H 0.7310 0.4460 0.6381 0.070 Uiso 1 1 calc R . .
H16D H 0.8552 0.4606 0.6942 0.070 Uiso 1 1 calc R . .
C163 C 0.75836(19) 0.52842(14) 0.80482(16) 0.0440(6) Uani 1 1 d . . .
H16E H 0.7402 0.5741 0.8380 0.066 Uiso 1 1 calc R . .
H16F H 0.8278 0.5069 0.8449 0.066 Uiso 1 1 calc R . .
H16G H 0.7043 0.4864 0.7938 0.066 Uiso 1 1 calc R . .
C221 C 1.09932(17) 0.73036(14) 0.55204(16) 0.0392(5) Uani 1 1 d . . .
H22A H 1.0678 0.7232 0.6035 0.047 Uiso 1 1 calc R . .
C222 C 1.1049(2) 0.64775(17) 0.5091(2) 0.0647(8) Uani 1 1 d . . .
H22B H 1.0333 0.6249 0.4819 0.097 Uiso 1 1 calc R . .
H22C H 1.1500 0.6122 0.5599 0.097 Uiso 1 1 calc R . .
H22D H 1.1350 0.6531 0.4579 0.097 Uiso 1 1 calc R . .
C223 C 1.21129(19) 0.76472(18) 0.60005(19) 0.0564(7) Uani 1 1 d . . .
H22E H 1.2074 0.8153 0.6327 0.085 Uiso 1 1 calc R . .
H22F H 1.2429 0.7748 0.5507 0.085 Uiso 1 1 calc R . .
H22G H 1.2553 0.7261 0.6475 0.085 Uiso 1 1 calc R . .
C261 C 0.76790(17) 0.90717(13) 0.41395(16) 0.0397(5) Uani 1 1 d . . .
H26A H 0.7476 0.8759 0.4625 0.048 Uiso 1 1 calc R . .
C262 C 0.6764(2) 0.90035(17) 0.31598(18) 0.0587(7) Uani 1 1 d . . .
H26B H 0.6665 0.8438 0.2959 0.088 Uiso 1 1 calc R . .
H26C H 0.6935 0.9319 0.2674 0.088 Uiso 1 1 calc R . .
H26D H 0.6108 0.9210 0.3222 0.088 Uiso 1 1 calc R . .
C263 C 0.7833(2) 0.99449(16) 0.4470(2) 0.0631(7) Uani 1 1 d . . .
H26E H 0.8429 0.9983 0.5086 0.095 Uiso 1 1 calc R . .
H26F H 0.7184 1.0142 0.4554 0.095 Uiso 1 1 calc R . .
H26G H 0.7984 1.0272 0.3982 0.095 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.0465(13) . ?
Ge1 N2 2.0466(14) . ?
Ge1 C9 2.167(2) . ?
N1 C2 1.324(2) . ?
N1 C11 1.437(2) . ?
N2 C4 1.321(2) . ?
N2 C21 1.444(2) . ?
C1 C2 1.505(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.391(2) . ?
C3 C4 1.409(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.498(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C10 1.355(3) . ?
C6 C7 1.411(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.365(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.438(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.441(3) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9500 . ?
C11 C12 1.404(3) . ?
C11 C16 1.404(3) . ?
C12 C13 1.391(3) . ?
C12 C121 1.516(3) . ?
C13 C14 1.378(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.370(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15A 0.9500 . ?
C16 C161 1.516(3) . ?
C21 C22 1.401(3) . ?
C21 C26 1.399(3) . ?
C22 C23 1.393(3) . ?
C22 C221 1.511(3) . ?
C23 C24 1.367(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.400(3) . ?
C25 H25A 0.9500 . ?
C26 C261 1.517(3) . ?
C121 C123 1.524(4) . ?
C121 C122 1.537(3) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C162 1.527(3) . ?
C161 C163 1.536(3) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C222 1.526(3) . ?
C221 C223 1.531(3) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C263 1.522(3) . ?
C261 C262 1.538(3) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?

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
N1 Ge1 N2 86.26(5) . . ?
N1 Ge1 C9 99.40(7) . . ?
N2 Ge1 C9 99.70(7) . . ?
C2 N1 C11 121.09(13) . . ?
C2 N1 Ge1 120.09(11) . . ?
C11 N1 Ge1 116.97(11) . . ?
C4 N2 C21 120.52(15) . . ?
C4 N2 Ge1 120.61(11) . . ?
C21 N2 Ge1 116.23(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.18(15) . . ?
N1 C2 C1 118.98(15) . . ?
C3 C2 C1 117.82(16) . . ?
C2 C3 C4 125.95(16) . . ?
C2 C3 H3A 117.0 . . ?
C4 C3 H3A 117.0 . . ?
N2 C4 C3 122.56(16) . . ?
N2 C4 C5 120.86(15) . . ?
C3 C4 C5 116.58(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C6 C7 108.9(2) . . ?
C10 C6 H6A 125.6 . . ?
C7 C6 H6A 125.6 . . ?
C8 C7 C6 108.98(19) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
C7 C8 C9 107.80(18) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
C8 C9 C10 105.66(17) . . ?
C8 C9 Ge1 93.00(12) . . ?
C10 C9 Ge1 92.74(14) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
Ge1 C9 H9A 119.8 . . ?
C6 C10 C9 108.26(18) . . ?
C6 C10 H10A 125.9 . . ?
C9 C10 H10A 125.9 . . ?
C12 C11 C16 121.36(17) . . ?
C12 C11 N1 119.44(16) . . ?
C16 C11 N1 119.03(16) . . ?
C13 C12 C11 117.95(19) . . ?
C13 C12 C121 119.57(19) . . ?
C11 C12 C121 122.44(17) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 120.05(19) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 121.5(2) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C15 C16 C11 117.69(19) . . ?
C15 C16 C161 119.94(18) . . ?
C11 C16 C161 122.34(17) . . ?
C22 C21 C26 121.96(17) . . ?
C22 C21 N2 118.82(17) . . ?
C26 C21 N2 119.06(16) . . ?
C23 C22 C21 117.4(2) . . ?
C23 C22 C221 118.92(19) . . ?
C21 C22 C221 123.65(16) . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 120.14(19) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C21 117.6(2) . . ?
C25 C26 C261 120.00(19) . . ?
C21 C26 C261 122.43(16) . . ?
C12 C121 C123 113.0(2) . . ?
C12 C121 C122 110.8(2) . . ?
C123 C121 C122 109.3(2) . . ?
C12 C121 H12A 107.9 . . ?
C123 C121 H12A 107.9 . . ?
C122 C121 H12A 107.9 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C16 C161 C162 112.40(18) . . ?
C16 C161 C163 110.92(16) . . ?
C162 C161 C163 110.26(17) . . ?
C16 C161 H16A 107.7 . . ?
C162 C161 H16A 107.7 . . ?
C163 C161 H16A 107.7 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C22 C221 C222 111.7(2) . . ?
C22 C221 C223 111.64(19) . . ?
C222 C221 C223 110.1(2) . . ?
C22 C221 H22A 107.8 . . ?
C222 C221 H22A 107.8 . . ?
C223 C221 H22A 107.8 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C26 C261 C263 111.15(19) . . ?
C26 C261 C262 111.8(2) . . ?
C263 C261 C262 110.2(2) . . ?
C26 C261 H26A 107.9 . . ?
C263 C261 H26A 107.9 . . ?
C262 C261 H26A 107.9 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 982310'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H100 Fe2 Ge2 N4'
_chemical_formula_weight         1398.54

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.148(3)
_cell_length_b                   17.098(3)
_cell_length_c                   17.556(4)
_cell_angle_alpha                107.85(3)
_cell_angle_beta                 110.20(3)
_cell_angle_gamma                97.91(3)
_cell_volume                     3650.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    31343
_cell_measurement_theta_min      5.99
_cell_measurement_theta_max      54.92

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   'empirical absorption correction'
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57128
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.47
_reflns_number_total             16498
_reflns_number_gt                12217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'rapid auto (rigaku 2004)'
_computing_cell_refinement       'rapid auto (rigaku 2004)'
_computing_data_reduction        'rapid auto (rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0383P)²+1.9561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16498
_refine_ls_number_parameters     931
_refine_ls_number_restraints     942
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.315574(19) 0.618383(15) 0.563894(15) 0.02400(7) Uani 1 1 d . . .
Fe1 Fe 0.29457(3) 0.40795(2) 0.77948(2) 0.03136(9) Uani 1 1 d . . .
N1 N 0.22506(15) 0.54187(11) 0.43902(11) 0.0219(4) Uani 1 1 d . . .
N2 N 0.20602(14) 0.68021(11) 0.56695(11) 0.0209(4) Uani 1 1 d . . .
C6 C 0.2575(2) 0.53801(16) 0.60965(15) 0.0319(6) Uani 1 1 d . A .
C7 C 0.2324(2) 0.49161(16) 0.64294(15) 0.0307(5) Uani 1 1 d . . .
C8 C 0.2016(11) 0.4301(8) 0.6776(9) 0.032(2) Uani 0.50(4) 1 d PGU A 2
C9 C 0.1661(11) 0.4471(11) 0.7459(10) 0.039(2) Uani 0.50(4) 1 d PGU A 2
H9A H 0.1576 0.5032 0.7781 0.046 Uiso 0.50(4) 1 calc PR A 2
C10 C 0.1439(9) 0.3704(12) 0.7598(10) 0.040(3) Uani 0.50(4) 1 d PGU A 2
H10A H 0.1184 0.3632 0.8044 0.048 Uiso 0.50(4) 1 calc PR A 2
C11 C 0.1655(12) 0.3059(8) 0.7000(9) 0.045(3) Uani 0.50(4) 1 d PGU A 2
H11A H 0.1597 0.2458 0.6962 0.054 Uiso 0.50(4) 1 calc PR A 2
C12 C 0.2012(14) 0.3428(8) 0.6493(8) 0.037(2) Uani 0.50(4) 1 d PGU A 2
H12A H 0.2244 0.3131 0.6031 0.045 Uiso 0.50(4) 1 calc PR A 2
C8A C 0.1949(11) 0.4401(9) 0.6842(9) 0.032(3) Uani 0.50(4) 1 d PGU A 1
C9A C 0.1765(13) 0.4706(10) 0.7615(10) 0.036(2) Uani 0.50(4) 1 d PGU A 1
H9AA H 0.1842 0.5315 0.7959 0.044 Uiso 0.50(4) 1 calc PR A 1
C10A C 0.1469(10) 0.3992(13) 0.7820(11) 0.043(3) Uani 0.50(4) 1 d PGU A 1
H10B H 0.1302 0.4012 0.8333 0.052 Uiso 0.50(4) 1 calc PR A 1
C11A C 0.1470(9) 0.3245(10) 0.7174(10) 0.038(3) Uani 0.50(4) 1 d PGU A 1
H11B H 0.1287 0.2648 0.7146 0.045 Uiso 0.50(4) 1 calc PR A 1
C12A C 0.1767(12) 0.3499(9) 0.6569(8) 0.036(2) Uani 0.50(4) 1 d PGU A 1
H12B H 0.1819 0.3109 0.6037 0.044 Uiso 0.50(4) 1 calc PR A 1
C1 C 0.0568(2) 0.44528(16) 0.32346(16) 0.0353(6) Uani 1 1 d . . .
H1A H 0.0824 0.3948 0.3232 0.053 Uiso 1 1 calc R . .
H1B H 0.0629 0.4613 0.2760 0.053 Uiso 1 1 calc R . .
H1C H -0.0168 0.4323 0.3147 0.053 Uiso 1 1 calc R . .
C2 C 0.12098(17) 0.51826(14) 0.41032(14) 0.0226(5) Uani 1 1 d . . .
C3 C 0.06691(18) 0.55892(14) 0.45625(14) 0.0237(5) Uani 1 1 d . . .
H3A H -0.0035 0.5288 0.4389 0.028 Uiso 1 1 calc R . .
C4 C 0.10459(18) 0.63876(14) 0.52482(14) 0.0232(5) Uani 1 1 d . . .
C5 C 0.02553(19) 0.67906(17) 0.54932(17) 0.0338(6) Uani 1 1 d . . .
H5A H 0.0534 0.7079 0.6133 0.051 Uiso 1 1 calc R . .
H5B H -0.0395 0.6347 0.5286 0.051 Uiso 1 1 calc R . .
H5C H 0.0113 0.7208 0.5221 0.051 Uiso 1 1 calc R . .
C13 C 0.4130(8) 0.5059(7) 0.8897(6) 0.0432(18) Uani 0.68(3) 1 d PGU A 2
H13A H 0.4065 0.5633 0.9210 0.052 Uiso 0.68(3) 1 calc PR A 2
C14 C 0.4421(6) 0.4840(7) 0.8183(7) 0.0426(19) Uani 0.68(3) 1 d PGU A 2
H14A H 0.4614 0.5234 0.7909 0.051 Uiso 0.68(3) 1 calc PR A 2
C15 C 0.4402(6) 0.3968(8) 0.7929(9) 0.0541(18) Uani 0.68(3) 1 d PGU A 2
H15A H 0.4591 0.3639 0.7451 0.065 Uiso 0.68(3) 1 calc PR A 2
C16 C 0.4098(7) 0.3648(8) 0.8487(9) 0.054(2) Uani 0.68(3) 1 d PGU A 2
H16A H 0.4028 0.3052 0.8469 0.065 Uiso 0.68(3) 1 calc PR A 2
C17 C 0.3930(8) 0.4322(8) 0.9085(7) 0.050(2) Uani 0.68(3) 1 d PGU A 2
H17A H 0.3703 0.4284 0.9556 0.060 Uiso 0.68(3) 1 calc PR A 2
C13A C 0.422(2) 0.4840(14) 0.8754(14) 0.054(4) Uani 0.32(3) 1 d PGU A 1
H13B H 0.4304 0.5434 0.9145 0.065 Uiso 0.32(3) 1 calc PR A 1
C14A C 0.4374(16) 0.4610(13) 0.7983(13) 0.053(4) Uani 0.32(3) 1 d PGU A 1
H14B H 0.4569 0.5008 0.7713 0.064 Uiso 0.32(3) 1 calc PR A 1
C15A C 0.4204(14) 0.3728(12) 0.7651(14) 0.048(3) Uiso 0.32(3) 1 d PGU A 1
H15B H 0.4223 0.3379 0.7086 0.057 Uiso 0.32(3) 1 calc PR A 1
C16A C 0.3942(15) 0.3413(12) 0.8215(14) 0.053(4) Uani 0.32(3) 1 d PGU A 1
H16B H 0.3744 0.2797 0.8129 0.064 Uiso 0.32(3) 1 calc PR A 1
C17A C 0.3950(18) 0.4100(14) 0.8897(14) 0.048(4) Uani 0.32(3) 1 d PGU A 1
H17B H 0.3794 0.4068 0.9402 0.058 Uiso 0.32(3) 1 calc PR A 1
C21 C 0.27597(18) 0.50275(15) 0.38438(14) 0.0249(5) Uani 1 1 d . B .
C22 C 0.30150(19) 0.54282(15) 0.33232(15) 0.0288(5) Uani 1 1 d D . .
C23 C 0.3491(2) 0.50254(18) 0.27934(18) 0.0389(6) Uani 1 1 d . B .
H23A H 0.3654 0.5278 0.2426 0.047 Uiso 1 1 calc R . .
C24 C 0.3727(2) 0.42683(18) 0.27943(18) 0.0414(7) Uani 1 1 d . . .
H24A H 0.4038 0.3999 0.2422 0.050 Uiso 1 1 calc R B .
C25 C 0.3512(2) 0.39056(17) 0.33371(17) 0.0374(6) Uani 1 1 d . B .
H25A H 0.3702 0.3397 0.3350 0.045 Uiso 1 1 calc R . .
C26 C 0.30218(19) 0.42672(15) 0.38678(15) 0.0285(5) Uani 1 1 d . . .
C31 C 0.24234(17) 0.76908(14) 0.62517(14) 0.0237(5) Uani 1 1 d . . .
C32 C 0.25225(18) 0.83181(15) 0.58963(16) 0.0273(5) Uani 1 1 d . . .
C33 C 0.2992(2) 0.91659(15) 0.64806(17) 0.0328(6) Uani 1 1 d . . .
H33A H 0.3067 0.9600 0.6257 0.039 Uiso 1 1 calc R . .
C34 C 0.3352(2) 0.93876(16) 0.73785(17) 0.0360(6) Uani 1 1 d . . .
H34A H 0.3686 0.9967 0.7765 0.043 Uiso 1 1 calc R . .
C35 C 0.32236(19) 0.87663(16) 0.77105(16) 0.0332(6) Uani 1 1 d . . .
H35A H 0.3466 0.8925 0.8328 0.040 Uiso 1 1 calc R . .
C36 C 0.27438(18) 0.79070(15) 0.71579(15) 0.0269(5) Uani 1 1 d . . .
C221 C 0.2815(11) 0.6267(10) 0.3337(10) 0.0337(16) Uani 0.659(16) 1 d PDU B 2
H22A H 0.2865 0.6583 0.3938 0.040 Uiso 0.659(16) 1 calc PR B 2
C222 C 0.1718(6) 0.6189(4) 0.2694(6) 0.0569(17) Uani 0.659(16) 1 d PDU B 2
H22B H 0.1195 0.5925 0.2854 0.085 Uiso 0.659(16) 1 calc PR B 2
H22C H 0.1606 0.5834 0.2098 0.085 Uiso 0.659(16) 1 calc PR B 2
H22D H 0.1650 0.6758 0.2720 0.085 Uiso 0.659(16) 1 calc PR B 2
C223 C 0.3624(7) 0.6830(4) 0.3198(7) 0.0525(15) Uani 0.659(16) 1 d PDU B 2
H22E H 0.4329 0.6855 0.3583 0.079 Uiso 0.659(16) 1 calc PR B 2
H22F H 0.3532 0.7407 0.3336 0.079 Uiso 0.659(16) 1 calc PR B 2
H22G H 0.3530 0.6590 0.2585 0.079 Uiso 0.659(16) 1 calc PR B 2
C22A C 0.278(3) 0.630(2) 0.333(2) 0.044(3) Uani 0.341(16) 1 d PDU B 1
H22H H 0.2499 0.6519 0.3775 0.053 Uiso 0.341(16) 1 calc PR B 1
C22B C 0.1972(13) 0.6171(8) 0.2402(10) 0.059(3) Uani 0.341(16) 1 d PDU B 1
H22I H 0.1306 0.5784 0.2267 0.088 Uiso 0.341(16) 1 calc PR B 1
H22J H 0.2236 0.5925 0.1960 0.088 Uiso 0.341(16) 1 calc PR B 1
H22K H 0.1865 0.6724 0.2397 0.088 Uiso 0.341(16) 1 calc PR B 1
C22C C 0.3845(11) 0.6930(9) 0.3575(12) 0.056(3) Uani 0.341(16) 1 d PDU B 1
H22L H 0.3722 0.7459 0.3504 0.084 Uiso 0.341(16) 1 calc PR B 1
H22M H 0.4174 0.6669 0.3190 0.084 Uiso 0.341(16) 1 calc PR B 1
H22N H 0.4309 0.7059 0.4186 0.084 Uiso 0.341(16) 1 calc PR B 1
C261 C 0.2824(2) 0.38536(15) 0.44719(16) 0.0333(6) Uani 1 1 d . B .
H26A H 0.2398 0.4159 0.4745 0.040 Uiso 1 1 calc R . .
C262 C 0.3860(3) 0.3954(2) 0.5208(2) 0.0537(8) Uani 1 1 d . . .
H26B H 0.4236 0.4561 0.5528 0.081 Uiso 1 1 calc R B .
H26C H 0.4287 0.3651 0.4957 0.081 Uiso 1 1 calc R . .
H26D H 0.3721 0.3715 0.5612 0.081 Uiso 1 1 calc R . .
C263 C 0.2209(3) 0.29088(17) 0.3969(2) 0.0486(8) Uani 1 1 d . . .
H26E H 0.1548 0.2857 0.3500 0.073 Uiso 1 1 calc R B .
H26F H 0.2061 0.2674 0.4373 0.073 Uiso 1 1 calc R . .
H26G H 0.2623 0.2592 0.3713 0.073 Uiso 1 1 calc R . .
C321 C 0.2135(2) 0.80991(16) 0.49117(16) 0.0321(6) Uani 1 1 d . . .
H32A H 0.1963 0.7465 0.4614 0.038 Uiso 1 1 calc R . .
C322 C 0.2945(2) 0.8501(2) 0.4667(2) 0.0535(8) Uani 1 1 d . . .
H32B H 0.3590 0.8335 0.4894 0.080 Uiso 1 1 calc R . .
H32C H 0.3093 0.9124 0.4920 0.080 Uiso 1 1 calc R . .
H32D H 0.2680 0.8305 0.4026 0.080 Uiso 1 1 calc R . .
C323 C 0.1140(2) 0.8376(3) 0.4550(2) 0.0616(10) Uani 1 1 d . . .
H32E H 0.0594 0.8107 0.4685 0.092 Uiso 1 1 calc R . .
H32F H 0.0896 0.8200 0.3912 0.092 Uiso 1 1 calc R . .
H32G H 0.1295 0.8999 0.4822 0.092 Uiso 1 1 calc R . .
C361 C 0.2567(2) 0.72517(16) 0.75496(15) 0.0322(6) Uani 1 1 d . . .
H36A H 0.2141 0.6696 0.7052 0.039 Uiso 1 1 calc R . .
C362 C 0.3598(2) 0.7118(2) 0.80825(19) 0.0483(7) Uani 1 1 d . . .
H36B H 0.3979 0.6957 0.7713 0.072 Uiso 1 1 calc R . .
H36C H 0.3452 0.6662 0.8289 0.072 Uiso 1 1 calc R . .
H36D H 0.4024 0.7648 0.8588 0.072 Uiso 1 1 calc R . .
C363 C 0.1947(3) 0.7490(2) 0.81089(19) 0.0508(8) Uani 1 1 d . . .
H36E H 0.1290 0.7575 0.7758 0.076 Uiso 1 1 calc R . .
H36F H 0.2362 0.8019 0.8620 0.076 Uiso 1 1 calc R . .
H36G H 0.1793 0.7030 0.8307 0.076 Uiso 1 1 calc R . .
Ge2 Ge 0.121818(19) 0.846094(15) 0.221025(15) 0.02368(7) Uani 1 1 d . . .
Fe2 Fe -0.31390(3) 0.82768(3) -0.00643(3) 0.04723(12) Uani 1 1 d . . .
N3 N 0.13924(15) 0.82890(12) 0.10879(12) 0.0239(4) Uani 1 1 d . . .
N4 N 0.13999(14) 0.97138(12) 0.24646(12) 0.0226(4) Uani 1 1 d . . .
C41 C 0.1028(2) 0.84914(17) -0.03038(17) 0.0388(6) Uani 1 1 d . . .
H41A H 0.1637 0.8290 -0.0328 0.058 Uiso 1 1 calc R . .
H41B H 0.1010 0.8976 -0.0490 0.058 Uiso 1 1 calc R . .
H41C H 0.0387 0.8029 -0.0696 0.058 Uiso 1 1 calc R . .
C42 C 0.11047(18) 0.87679(14) 0.06236(15) 0.0255(5) Uani 1 1 d . . .
C43 C 0.09103(18) 0.95507(14) 0.09624(14) 0.0241(5) Uani 1 1 d . . .
H43A H 0.0575 0.9784 0.0549 0.029 Uiso 1 1 calc R . .
C44 C 0.11534(17) 1.00286(14) 0.18412(15) 0.0232(5) Uani 1 1 d . . .
C45 C 0.1182(2) 1.09576(15) 0.20798(17) 0.0347(6) Uani 1 1 d . . .
H45A H 0.0932 1.1136 0.2544 0.052 Uiso 1 1 calc R . .
H45B H 0.0731 1.1043 0.1562 0.052 Uiso 1 1 calc R . .
H45C H 0.1902 1.1299 0.2289 0.052 Uiso 1 1 calc R . .
C46 C -0.03382(19) 0.81988(15) 0.16266(15) 0.0282(5) Uani 1 1 d . C .
C47 C -0.1278(2) 0.80029(15) 0.12825(16) 0.0294(5) Uani 1 1 d . . .
C48 C -0.2397(2) 0.77867(17) 0.08193(17) 0.0340(6) Uani 1 1 d . C .
C49 C -0.3099(3) 0.8208(3) 0.1068(2) 0.0605(9) Uani 1 1 d . C .
H49A H -0.2909 0.8706 0.1626 0.073 Uiso 1 1 calc R . .
C50 C -0.4125(2) 0.7807(3) 0.0384(2) 0.0637(11) Uani 1 1 d . C .
H50A H -0.4775 0.7976 0.0380 0.076 Uiso 1 1 calc R . .
C51 C -0.4065(2) 0.7156(2) -0.0274(2) 0.0559(9) Uani 1 1 d . C .
H51A H -0.4663 0.6770 -0.0839 0.067 Uiso 1 1 calc R . .
C52 C -0.3011(2) 0.71296(19) -0.0017(2) 0.0540(8) Uani 1 1 d . C .
H52A H -0.2738 0.6723 -0.0374 0.065 Uiso 1 1 calc R . .
C53 C -0.2546(5) 0.8208(5) -0.1052(4) 0.086(2) Uani 0.551(9) 1 d PGU C 2
H53A H -0.2273 0.7737 -0.1322 0.103 Uiso 0.551(9) 1 calc PR C 2
C54 C -0.1976(4) 0.8908(4) -0.0275(4) 0.0543(17) Uiso 0.551(9) 1 d PGU C 2
H54A H -0.1207 0.9056 0.0089 0.065 Uiso 0.551(9) 1 calc PR C 2
C55 C -0.2651(5) 0.9384(4) -0.0106(5) 0.090(3) Uani 0.551(9) 1 d PGU C 2
H55A H -0.2445 0.9953 0.0379 0.108 Uiso 0.551(9) 1 calc PR C 2
C56 C -0.3638(5) 0.8977(5) -0.0780(6) 0.077(3) Uani 0.551(9) 1 d PGU C 2
H56A H -0.4274 0.9191 -0.0852 0.092 Uiso 0.551(9) 1 calc PR C 2
C57 C -0.3573(5) 0.8250(6) -0.1364(5) 0.089(3) Uani 0.551(9) 1 d PGU C 2
H57A H -0.4169 0.7820 -0.1904 0.107 Uiso 0.551(9) 1 calc PR C 2
C53A C -0.2648(6) 0.8706(5) -0.0798(4) 0.086(3) Uiso 0.449(9) 1 d PGU C 1
H53B H -0.2398 0.8380 -0.1233 0.103 Uiso 0.449(9) 1 calc PR C 1
C54A C -0.2012(5) 0.9247(4) 0.0084(4) 0.0421(19) Uiso 0.449(9) 1 d PGU C 1
H54B H -0.1240 0.9344 0.0392 0.051 Uiso 0.449(9) 1 calc PR C 1
C55A C -0.2650(6) 0.9654(4) 0.0444(6) 0.082(3) Uani 0.449(9) 1 d PGU C 1
H55B H -0.2424 1.0043 0.1069 0.099 Uiso 0.449(9) 1 calc PR C 1
C56A C -0.3680(6) 0.9364(5) -0.0215(7) 0.087(3) Uani 0.449(9) 1 d PGU C 1
H56B H -0.4310 0.9511 -0.0138 0.104 Uiso 0.449(9) 1 calc PR C 1
C57A C -0.3680(6) 0.8778(6) -0.0983(6) 0.081(4) Uani 0.449(9) 1 d PGU C 1
H57B H -0.4295 0.8483 -0.1562 0.097 Uiso 0.449(9) 1 calc PR C 1
C61 C 0.1709(2) 0.75397(15) 0.07247(16) 0.0304(5) Uani 1 1 d . . .
C62 C 0.2786(2) 0.75997(17) 0.10038(18) 0.0380(6) Uani 1 1 d . . .
C63 C 0.3073(3) 0.6877(2) 0.0624(2) 0.0526(8) Uani 1 1 d . . .
H63A H 0.3794 0.6898 0.0800 0.063 Uiso 1 1 calc R . .
C64 C 0.2334(3) 0.6138(2) 0.0002(2) 0.0594(9) Uani 1 1 d . . .
H64A H 0.2548 0.5659 -0.0256 0.071 Uiso 1 1 calc R . .
C65 C 0.1288(3) 0.60865(18) -0.0248(2) 0.0508(8) Uani 1 1 d . . .
H65A H 0.0786 0.5569 -0.0674 0.061 Uiso 1 1 calc R . .
C66 C 0.0946(2) 0.67812(16) 0.01121(17) 0.0355(6) Uani 1 1 d . . .
C71 C 0.17751(19) 1.02633(14) 0.33771(15) 0.0267(5) Uani 1 1 d . . .
C72 C 0.2859(2) 1.06128(17) 0.38736(16) 0.0354(6) Uani 1 1 d . . .
C73 C 0.3211(2) 1.1091(2) 0.47679(18) 0.0491(8) Uani 1 1 d . . .
H73A H 0.3942 1.1328 0.5115 0.059 Uiso 1 1 calc R . .
C74 C 0.2527(3) 1.12298(19) 0.51615(18) 0.0491(8) Uani 1 1 d . . .
H74A H 0.2786 1.1547 0.5775 0.059 Uiso 1 1 calc R . .
C75 C 0.1460(2) 1.09044(17) 0.46590(17) 0.0405(7) Uani 1 1 d . . .
H75A H 0.0991 1.1012 0.4931 0.049 Uiso 1 1 calc R . .
C76 C 0.1059(2) 1.04201(15) 0.37592(15) 0.0294(5) Uani 1 1 d . . .
C621 C 0.3604(2) 0.84208(18) 0.1681(2) 0.0405(6) Uani 1 1 d . . .
H62A H 0.3326 0.8678 0.2123 0.049 Uiso 1 1 calc R . .
C622 C 0.4657(2) 0.8289(2) 0.2180(2) 0.0551(8) Uani 1 1 d . . .
H62B H 0.4541 0.7856 0.2421 0.083 Uiso 1 1 calc R . .
H62C H 0.5111 0.8828 0.2660 0.083 Uiso 1 1 calc R . .
H62D H 0.4991 0.8097 0.1778 0.083 Uiso 1 1 calc R . .
C623 C 0.3783(2) 0.9074(2) 0.1275(2) 0.0560(9) Uani 1 1 d . . .
H62E H 0.3131 0.9226 0.1034 0.084 Uiso 1 1 calc R . .
H62F H 0.4004 0.8826 0.0804 0.084 Uiso 1 1 calc R . .
H62G H 0.4329 0.9588 0.1727 0.084 Uiso 1 1 calc R . .
C661 C -0.0214(2) 0.66831(16) -0.01375(17) 0.0368(6) Uani 1 1 d . . .
H66A H -0.0308 0.7259 0.0124 0.044 Uiso 1 1 calc R . .
C662 C -0.0622(3) 0.61021(19) 0.0256(2) 0.0519(8) Uani 1 1 d . . .
H66B H -0.0207 0.6328 0.0892 0.078 Uiso 1 1 calc R . .
H66C H -0.0564 0.5526 -0.0008 0.078 Uiso 1 1 calc R . .
H66D H -0.1357 0.6080 0.0137 0.078 Uiso 1 1 calc R . .
C663 C -0.0855(3) 0.6340(2) -0.1133(2) 0.0616(9) Uani 1 1 d . . .
H66E H -0.0569 0.6706 -0.1380 0.092 Uiso 1 1 calc R . .
H66F H -0.1585 0.6339 -0.1256 0.092 Uiso 1 1 calc R . .
H66G H -0.0819 0.5757 -0.1399 0.092 Uiso 1 1 calc R . .
C721 C 0.3641(2) 1.04945(19) 0.34589(18) 0.0400(6) Uani 1 1 d . . .
H72A H 0.3240 1.0125 0.2823 0.048 Uiso 1 1 calc R . .
C722 C 0.4239(2) 1.1347(2) 0.3524(2) 0.0543(8) Uani 1 1 d . . .
H72B H 0.3742 1.1615 0.3226 0.082 Uiso 1 1 calc R . .
H72C H 0.4727 1.1246 0.3245 0.082 Uiso 1 1 calc R . .
H72D H 0.4630 1.1724 0.4143 0.082 Uiso 1 1 calc R . .
C723 C 0.4401(2) 1.0036(2) 0.3877(2) 0.0529(8) Uani 1 1 d . . .
H72E H 0.4009 0.9469 0.3778 0.079 Uiso 1 1 calc R . .
H72F H 0.4775 1.0370 0.4509 0.079 Uiso 1 1 calc R . .
H72G H 0.4906 0.9977 0.3611 0.079 Uiso 1 1 calc R . .
C761 C -0.0112(2) 1.01212(16) 0.32190(17) 0.0322(6) Uani 1 1 d . . .
H76A H -0.0247 0.9785 0.2597 0.039 Uiso 1 1 calc R . .
C762 C -0.0560(3) 1.0897(2) 0.3240(2) 0.0519(8) Uani 1 1 d . . .
H76B H -0.0153 1.1290 0.3090 0.078 Uiso 1 1 calc R . .
H76C H -0.0520 1.1191 0.3829 0.078 Uiso 1 1 calc R . .
H76D H -0.1292 1.0702 0.2814 0.078 Uiso 1 1 calc R . .
C763 C -0.0680(2) 0.95500(19) 0.3538(2) 0.0449(7) Uani 1 1 d . . .
H76E H -0.0396 0.9057 0.3524 0.067 Uiso 1 1 calc R . .
H76F H -0.1430 0.9352 0.3155 0.067 Uiso 1 1 calc R . .
H76G H -0.0579 0.9876 0.4140 0.067 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.9991(19) . ?
Ge1 N1 2.000(2) . ?
Ge1 C6 2.008(3) . ?
Fe1 C13A 1.92(2) . ?
Fe1 C17A 1.95(2) . ?
Fe1 C14A 1.97(2) . ?
Fe1 C9 1.984(14) . ?
Fe1 C8 2.000(14) . ?
Fe1 C10 2.014(11) . ?
Fe1 C16A 2.017(18) . ?
Fe1 C15A 2.026(14) . ?
Fe1 C15 2.033(5) . ?
Fe1 C12A 2.039(12) . ?
Fe1 C12 2.040(13) . ?
Fe1 C16 2.047(8) . ?
N1 C2 1.336(3) . ?
N1 C21 1.450(3) . ?
N2 C4 1.332(3) . ?
N2 C31 1.445(3) . ?
C6 C7 1.203(4) . ?
C7 C8A 1.452(9) . ?
C7 C8 1.455(10) . ?
C8 C12 1.419(5) . ?
C8 C9 1.420(5) . ?
C9 C10 1.420(5) . ?
C9 H9A 1.0000 . ?
C10 C11 1.419(5) . ?
C10 H10A 1.0000 . ?
C11 C12 1.420(5) . ?
C11 H11A 1.0000 . ?
C12 H12A 1.0000 . ?
C8A C12A 1.425(5) . ?
C8A C9A 1.425(5) . ?
C9A C10A 1.425(5) . ?
C9A H9AA 1.0000 . ?
C10A C11A 1.425(5) . ?
C10A H10B 1.0000 . ?
C11A C12A 1.425(5) . ?
C11A H11B 1.0000 . ?
C12A H12B 1.0000 . ?
C1 C2 1.508(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.395(3) . ?
C3 C4 1.395(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.508(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C13 C17 1.413(4) . ?
C13 C14 1.413(4) . ?
C13 H13A 1.0000 . ?
C14 C15 1.413(4) . ?
C14 H14A 1.0000 . ?
C15 C16 1.413(4) . ?
C15 H15A 1.0000 . ?
C16 C17 1.413(4) . ?
C16 H16A 1.0000 . ?
C17 H17A 1.0000 . ?
C13A C14A 1.392(9) . ?
C13A C17A 1.392(9) . ?
C13A H13B 1.0000 . ?
C14A C15A 1.392(9) . ?
C14A H14B 1.0000 . ?
C15A C16A 1.392(9) . ?
C15A H15B 1.0000 . ?
C16A C17A 1.392(9) . ?
C16A H16B 1.0000 . ?
C17A H17B 1.0000 . ?
C21 C22 1.407(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.400(3) . ?
C22 C221 1.494(16) . ?
C22 C22A 1.57(3) . ?
C23 C24 1.381(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25A 0.9500 . ?
C26 C261 1.521(3) . ?
C31 C36 1.403(3) . ?
C31 C32 1.410(3) . ?
C32 C33 1.396(3) . ?
C32 C321 1.523(3) . ?
C33 C34 1.384(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(3) . ?
C35 H35A 0.9500 . ?
C36 C361 1.518(3) . ?
C221 C223 1.526(16) . ?
C221 C222 1.530(15) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C22A C22B 1.56(3) . ?
C22A C22C 1.56(3) . ?
C22A H22H 1.0000 . ?
C22B H22I 0.9800 . ?
C22B H22J 0.9800 . ?
C22B H22K 0.9800 . ?
C22C H22L 0.9800 . ?
C22C H22M 0.9800 . ?
C22C H22N 0.9800 . ?
C261 C262 1.527(4) . ?
C261 C263 1.535(4) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C321 C322 1.508(4) . ?
C321 C323 1.537(4) . ?
C321 H32A 1.0000 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C361 C362 1.528(4) . ?
C361 C363 1.533(4) . ?
C361 H36A 1.0000 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C362 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
Ge2 C46 1.997(3) . ?
Ge2 N3 2.0075(18) . ?
Ge2 N4 2.0093(19) . ?
Fe2 C53A 1.933(8) . ?
Fe2 C55 1.956(6) . ?
Fe2 C49 2.009(3) . ?
Fe2 C50 2.011(3) . ?
Fe2 C56 2.012(6) . ?
Fe2 C51 2.016(3) . ?
Fe2 C52 2.019(3) . ?
Fe2 C54A 2.021(6) . ?
Fe2 C57A 2.024(8) . ?
Fe2 C48 2.031(3) . ?
Fe2 C54 2.045(5) . ?
Fe2 C57 2.133(6) . ?
N3 C42 1.331(3) . ?
N3 C61 1.450(3) . ?
N4 C44 1.326(3) . ?
N4 C71 1.443(3) . ?
C41 C42 1.509(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.395(3) . ?
C43 C44 1.397(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.504(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.201(3) . ?
C47 C48 1.438(4) . ?
C48 C49 1.415(4) . ?
C48 C52 1.418(4) . ?
C49 C50 1.427(5) . ?
C49 H49A 1.0000 . ?
C50 C51 1.373(5) . ?
C50 H50A 1.0000 . ?
C51 C52 1.413(4) . ?
C51 H51A 1.0000 . ?
C52 H52A 1.0000 . ?
C53 C54 1.386(4) . ?
C53 C57 1.386(4) . ?
C53 H53A 1.0000 . ?
C54 C55 1.386(4) . ?
C54 H54A 1.0000 . ?
C55 C56 1.386(4) . ?
C55 H55A 1.0000 . ?
C56 C57 1.386(4) . ?
C56 H56A 1.0000 . ?
C57 H57A 1.0000 . ?
C53A C54A 1.413(5) . ?
C53A C57A 1.413(5) . ?
C53A H53B 1.0000 . ?
C54A C55A 1.413(5) . ?
C54A H54B 1.0000 . ?
C55A C56A 1.413(5) . ?
C55A H55B 1.0000 . ?
C56A C57A 1.412(5) . ?
C56A H56B 1.0000 . ?
C57A H57B 1.0000 . ?
C61 C66 1.401(4) . ?
C61 C62 1.408(4) . ?
C62 C63 1.399(4) . ?
C62 C621 1.518(4) . ?
C63 C64 1.373(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.371(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.397(4) . ?
C65 H65A 0.9500 . ?
C66 C661 1.516(4) . ?
C71 C72 1.405(4) . ?
C71 C76 1.407(3) . ?
C72 C73 1.394(4) . ?
C72 C721 1.523(4) . ?
C73 C74 1.376(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.383(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.398(3) . ?
C75 H75A 0.9500 . ?
C76 C761 1.515(4) . ?
C621 C622 1.533(4) . ?
C621 C623 1.535(4) . ?
C621 H62A 1.0000 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C622 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
C623 H62G 0.9800 . ?
C661 C662 1.528(4) . ?
C661 C663 1.533(4) . ?
C661 H66A 1.0000 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C662 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
C663 H66G 0.9800 . ?
C721 C722 1.531(4) . ?
C721 C723 1.533(4) . ?
C721 H72A 1.0000 . ?
C722 H72B 0.9800 . ?
C722 H72C 0.9800 . ?
C722 H72D 0.9800 . ?
C723 H72E 0.9800 . ?
C723 H72F 0.9800 . ?
C723 H72G 0.9800 . ?
C761 C763 1.531(4) . ?
C761 C762 1.542(4) . ?
C761 H76A 1.0000 . ?
C762 H76B 0.9800 . ?
C762 H76C 0.9800 . ?
C762 H76D 0.9800 . ?
C763 H76E 0.9800 . ?
C763 H76F 0.9800 . ?
C763 H76G 0.9800 . ?

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 90.38(8) . . ?
N2 Ge1 C6 91.46(9) . . ?
N1 Ge1 C6 92.41(9) . . ?
C13A Fe1 C17A 42.1(4) . . ?
C13A Fe1 C14A 42.0(4) . . ?
C17A Fe1 C14A 70.2(6) . . ?
C13A Fe1 C9 120.3(10) . . ?
C17A Fe1 C9 134.4(9) . . ?
C14A Fe1 C9 129.9(7) . . ?
C13A Fe1 C8 127.8(7) . . ?
C17A Fe1 C8 169.1(7) . . ?
C14A Fe1 C8 104.6(5) . . ?
C9 Fe1 C8 41.7(3) . . ?
C13A Fe1 C10 136.2(10) . . ?
C17A Fe1 C10 114.1(7) . . ?
C14A Fe1 C10 171.4(8) . . ?
C9 Fe1 C10 41.6(2) . . ?
C8 Fe1 C10 69.8(3) . . ?
C13A Fe1 C16A 69.7(6) . . ?
C17A Fe1 C16A 41.0(4) . . ?
C14A Fe1 C16A 68.8(5) . . ?
C9 Fe1 C16A 160.9(6) . . ?
C8 Fe1 C16A 147.2(8) . . ?
C10 Fe1 C16A 119.5(6) . . ?
C13A Fe1 C15A 69.5(5) . . ?
C17A Fe1 C15A 68.9(5) . . ?
C14A Fe1 C15A 40.8(3) . . ?
C9 Fe1 C15A 155.4(6) . . ?
C8 Fe1 C15A 113.8(6) . . ?
C10 Fe1 C15A 147.1(8) . . ?
C16A Fe1 C15A 40.3(3) . . ?
C13A Fe1 C15 55.8(6) . . ?
C17A Fe1 C15 59.4(6) . . ?
C14A Fe1 C15 31.3(5) . . ?
C9 Fe1 C15 158.9(4) . . ?
C8 Fe1 C15 121.1(5) . . ?
C10 Fe1 C15 157.3(6) . . ?
C16A Fe1 C15 40.1(6) . . ?
C15A Fe1 C15 13.8(4) . . ?
C13A Fe1 C12A 160.8(7) . . ?
C17A Fe1 C12A 154.3(7) . . ?
C14A Fe1 C12A 121.7(7) . . ?
C9 Fe1 C12A 58.5(5) . . ?
C8 Fe1 C12A 36.6(6) . . ?
C10 Fe1 C12A 57.8(4) . . ?
C16A Fe1 C12A 118.0(8) . . ?
C15A Fe1 C12A 104.3(8) . . ?
C15 Fe1 C12A 117.3(7) . . ?
C13A Fe1 C12 153.0(8) . . ?
C17A Fe1 C12 149.4(8) . . ?
C14A Fe1 C12 111.5(8) . . ?
C9 Fe1 C12 69.6(3) . . ?
C8 Fe1 C12 41.1(3) . . ?
C10 Fe1 C12 69.0(3) . . ?
C16A Fe1 C12 109.4(8) . . ?
C15A Fe1 C12 92.2(8) . . ?
C15 Fe1 C12 105.2(7) . . ?
C12A Fe1 C12 12.2(5) . . ?
C13A Fe1 C16 57.6(6) . . ?
C17A Fe1 C16 28.3(7) . . ?
C14A Fe1 C16 64.5(5) . . ?
C9 Fe1 C16 159.2(4) . . ?
C8 Fe1 C16 158.2(6) . . ?
C10 Fe1 C16 123.0(4) . . ?
C16A Fe1 C16 13.3(5) . . ?
C15A Fe1 C16 45.3(5) . . ?
C15 Fe1 C16 40.51(14) . . ?
C12A Fe1 C16 131.3(6) . . ?
C12 Fe1 C16 122.7(6) . . ?
C2 N1 C21 120.63(19) . . ?
C2 N1 Ge1 120.89(15) . . ?
C21 N1 Ge1 117.85(14) . . ?
C4 N2 C31 121.86(19) . . ?
C4 N2 Ge1 121.09(15) . . ?
C31 N2 Ge1 116.64(14) . . ?
C7 C6 Ge1 173.7(2) . . ?
C6 C7 C8A 174.5(7) . . ?
C6 C7 C8 175.7(7) . . ?
C8A C7 C8 8.9(10) . . ?
C12 C8 C9 108.0 . . ?
C12 C8 C7 126.3(8) . . ?
C9 C8 C7 125.7(8) . . ?
C12 C8 Fe1 70.9(5) . . ?
C9 C8 Fe1 68.5(5) . . ?
C7 C8 Fe1 126.2(8) . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Fe1 70.3(4) . . ?
C8 C9 Fe1 69.7(5) . . ?
C10 C9 H9A 126.0 . . ?
C8 C9 H9A 126.0 . . ?
Fe1 C9 H9A 126.0 . . ?
C11 C10 C9 108.0 . . ?
C11 C10 Fe1 70.9(5) . . ?
C9 C10 Fe1 68.1(5) . . ?
C11 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.0 . . ?
C10 C11 C12 108.0 . . ?
C10 C11 Fe1 68.3(5) . . ?
C12 C11 Fe1 69.4(5) . . ?
C10 C11 H11A 126.0 . . ?
C12 C11 H11A 126.0 . . ?
Fe1 C11 H11A 126.0 . . ?
C8 C12 C11 108.0 . . ?
C8 C12 Fe1 67.9(5) . . ?
C11 C12 Fe1 70.0(4) . . ?
C8 C12 H12A 126.0 . . ?
C11 C12 H12A 126.0 . . ?
Fe1 C12 H12A 126.0 . . ?
C12A C8A C9A 108.0 . . ?
C12A C8A C7 125.3(8) . . ?
C9A C8A C7 126.6(8) . . ?
C12A C8A Fe1 68.9(4) . . ?
C9A C8A Fe1 71.1(5) . . ?
C7 C8A Fe1 122.5(8) . . ?
C8A C9A C10A 108.0 . . ?
C8A C9A Fe1 68.7(4) . . ?
C10A C9A Fe1 70.1(4) . . ?
C8A C9A H9AA 126.0 . . ?
C10A C9A H9AA 126.0 . . ?
Fe1 C9A H9AA 126.0 . . ?
C11A C10A C9A 108.0 . . ?
C11A C10A Fe1 68.7(4) . . ?
C9A C10A Fe1 70.1(5) . . ?
C11A C10A H10B 126.0 . . ?
C9A C10A H10B 126.0 . . ?
Fe1 C10A H10B 126.0 . . ?
C10A C11A C12A 108.0 . . ?
C10A C11A Fe1 71.1(5) . . ?
C12A C11A Fe1 68.9(4) . . ?
C10A C11A H11B 126.0 . . ?
C12A C11A H11B 126.0 . . ?
Fe1 C11A H11B 126.0 . . ?
C8A C12A C11A 108.0 . . ?
C8A C12A Fe1 70.4(5) . . ?
C11A C12A Fe1 70.4(4) . . ?
C8A C12A H12B 126.0 . . ?
C11A C12A H12B 126.0 . . ?
Fe1 C12A H12B 126.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.2(2) . . ?
N1 C2 C1 119.5(2) . . ?
C3 C2 C1 117.2(2) . . ?
C4 C3 C2 127.3(2) . . ?
C4 C3 H3A 116.3 . . ?
C2 C3 H3A 116.3 . . ?
N2 C4 C3 122.5(2) . . ?
N2 C4 C5 119.9(2) . . ?
C3 C4 C5 117.6(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C13 C14 108.0 . . ?
C17 C13 Fe1 69.9(3) . . ?
C14 C13 Fe1 69.0(2) . . ?
C17 C13 H13A 126.0 . . ?
C14 C13 H13A 126.0 . . ?
Fe1 C13 H13A 126.0 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Fe1 68.8(3) . . ?
C13 C14 Fe1 71.2(3) . . ?
C15 C14 H14A 126.0 . . ?
C13 C14 H14A 126.0 . . ?
Fe1 C14 H14A 126.0 . . ?
C16 C15 C14 108.0 . . ?
C16 C15 Fe1 70.3(3) . . ?
C14 C15 Fe1 70.8(3) . . ?
C16 C15 H15A 126.0 . . ?
C14 C15 H15A 126.0 . . ?
Fe1 C15 H15A 126.0 . . ?
C15 C16 C17 108.0 . . ?
C15 C16 Fe1 69.2(3) . . ?
C17 C16 Fe1 71.3(3) . . ?
C15 C16 H16A 126.0 . . ?
C17 C16 H16A 126.0 . . ?
Fe1 C16 H16A 126.0 . . ?
C16 C17 C13 108.0 . . ?
C16 C17 Fe1 68.7(3) . . ?
C13 C17 Fe1 70.5(3) . . ?
C16 C17 H17A 126.0 . . ?
C13 C17 H17A 126.0 . . ?
Fe1 C17 H17A 126.0 . . ?
C14A C13A C17A 108.0 . . ?
C14A C13A Fe1 70.8(7) . . ?
C17A C13A Fe1 70.2(8) . . ?
C14A C13A H13B 126.0 . . ?
C17A C13A H13B 126.0 . . ?
Fe1 C13A H13B 126.0 . . ?
C15A C14A C13A 108.0 . . ?
C15A C14A Fe1 71.9(7) . . ?
C13A C14A Fe1 67.2(7) . . ?
C15A C14A H14B 126.0 . . ?
C13A C14A H14B 126.0 . . ?
Fe1 C14A H14B 126.0 . . ?
C14A C15A C16A 108.0 . . ?
C14A C15A Fe1 67.3(7) . . ?
C16A C15A Fe1 69.5(7) . . ?
C14A C15A H15B 125.9 . . ?
C16A C15A H15B 125.9 . . ?
Fe1 C15A H15B 125.9 . . ?
C15A C16A C17A 108.0 . . ?
C15A C16A Fe1 70.2(7) . . ?
C17A C16A Fe1 67.0(7) . . ?
C15A C16A H16B 126.0 . . ?
C17A C16A H16B 126.0 . . ?
Fe1 C16A H16B 126.0 . . ?
C16A C17A C13A 108.0 . . ?
C16A C17A Fe1 72.0(6) . . ?
C13A C17A Fe1 67.7(8) . . ?
C16A C17A H17B 126.0 . . ?
C13A C17A H17B 126.0 . . ?
Fe1 C17A H17B 126.0 . . ?
C22 C21 C26 121.2(2) . . ?
C22 C21 N1 119.5(2) . . ?
C26 C21 N1 119.2(2) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C221 119.9(6) . . ?
C21 C22 C221 122.2(6) . . ?
C23 C22 C22A 120.2(15) . . ?
C21 C22 C22A 121.9(15) . . ?
C221 C22 C22A 1.1(18) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C21 118.0(2) . . ?
C25 C26 C261 119.5(2) . . ?
C21 C26 C261 122.4(2) . . ?
C36 C31 C32 121.6(2) . . ?
C36 C31 N2 119.6(2) . . ?
C32 C31 N2 118.6(2) . . ?
C33 C32 C31 117.7(2) . . ?
C33 C32 C321 119.9(2) . . ?
C31 C32 C321 122.4(2) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 121.4(2) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C31 117.9(2) . . ?
C35 C36 C361 119.6(2) . . ?
C31 C36 C361 122.6(2) . . ?
C22 C221 C223 114.1(10) . . ?
C22 C221 C222 113.8(10) . . ?
C223 C221 C222 109.1(10) . . ?
C22 C221 H22A 106.4 . . ?
C223 C221 H22A 106.4 . . ?
C222 C221 H22A 106.4 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C22B C22A C22C 111(2) . . ?
C22B C22A C22 110(2) . . ?
C22C C22A C22 107(2) . . ?
C22B C22A H22H 109.8 . . ?
C22C C22A H22H 109.8 . . ?
C22 C22A H22H 109.8 . . ?
C26 C261 C262 110.2(2) . . ?
C26 C261 C263 111.9(2) . . ?
C262 C261 C263 110.7(2) . . ?
C26 C261 H26A 108.0 . . ?
C262 C261 H26A 108.0 . . ?
C263 C261 H26A 108.0 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?
C322 C321 C32 112.7(2) . . ?
C322 C321 C323 108.1(2) . . ?
C32 C321 C323 111.9(2) . . ?
C322 C321 H32A 108.0 . . ?
C32 C321 H32A 108.0 . . ?
C323 C321 H32A 108.0 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32B C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C36 C361 C362 111.7(2) . . ?
C36 C361 C363 111.7(2) . . ?
C362 C361 C363 110.6(2) . . ?
C36 C361 H36A 107.6 . . ?
C362 C361 H36A 107.6 . . ?
C363 C361 H36A 107.6 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C362 H36D 109.5 . . ?
H36B C362 H36D 109.5 . . ?
H36C C362 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C46 Ge2 N3 93.42(9) . . ?
C46 Ge2 N4 92.21(9) . . ?
N3 Ge2 N4 90.54(8) . . ?
C53A Fe2 C55 42.2(2) . . ?
C53A Fe2 C49 156.0(2) . . ?
C55 Fe2 C49 119.9(3) . . ?
C53A Fe2 C50 160.1(2) . . ?
C55 Fe2 C50 135.3(2) . . ?
C49 Fe2 C50 41.59(14) . . ?
C53A Fe2 C56 45.9(3) . . ?
C55 Fe2 C56 40.84(14) . . ?
C49 Fe2 C56 137.1(3) . . ?
C50 Fe2 C56 116.8(2) . . ?
C53A Fe2 C51 133.7(3) . . ?
C55 Fe2 C51 162.2(2) . . ?
C49 Fe2 C51 68.69(16) . . ?
C50 Fe2 C51 39.88(15) . . ?
C56 Fe2 C51 121.8(2) . . ?
C53A Fe2 C52 120.6(3) . . ?
C55 Fe2 C52 154.4(2) . . ?
C49 Fe2 C52 68.36(16) . . ?
C50 Fe2 C52 68.10(16) . . ?
C56 Fe2 C52 149.2(3) . . ?
C51 Fe2 C52 40.99(13) . . ?
C53A Fe2 C54A 41.79(17) . . ?
C55 Fe2 C54A 27.2(2) . . ?
C49 Fe2 C54A 114.4(2) . . ?
C50 Fe2 C54A 149.4(2) . . ?
C56 Fe2 C54A 64.8(2) . . ?
C51 Fe2 C54A 167.8(2) . . ?
C52 Fe2 C54A 127.9(2) . . ?
C53A Fe2 C57A 41.76(18) . . ?
C55 Fe2 C57A 48.0(3) . . ?
C49 Fe2 C57A 146.5(3) . . ?
C50 Fe2 C57A 119.1(3) . . ?
C56 Fe2 C57A 11.1(3) . . ?
C51 Fe2 C57A 115.7(2) . . ?
C52 Fe2 C57A 138.3(3) . . ?
C54A Fe2 C57A 68.8(3) . . ?
C53A Fe2 C48 129.4(3) . . ?
C55 Fe2 C48 127.7(2) . . ?
C49 Fe2 C48 41.01(12) . . ?
C50 Fe2 C48 69.55(12) . . ?
C56 Fe2 C48 168.5(2) . . ?
C51 Fe2 C48 69.49(12) . . ?
C52 Fe2 C48 40.99(12) . . ?
C54A Fe2 C48 104.66(18) . . ?
C57A Fe2 C48 171.2(3) . . ?
C53A Fe2 C54 28.6(3) . . ?
C55 Fe2 C54 40.45(13) . . ?
C49 Fe2 C54 128.2(2) . . ?
C50 Fe2 C54 169.0(2) . . ?
C56 Fe2 C54 67.1(2) . . ?
C51 Fe2 C54 148.4(2) . . ?
C52 Fe2 C54 114.4(2) . . ?
C54A Fe2 C54 20.84(19) . . ?
C57A Fe2 C54 66.8(3) . . ?
C48 Fe2 C54 104.94(16) . . ?
C53A Fe2 C57 36.5(3) . . ?
C55 Fe2 C57 66.3(2) . . ?
C49 Fe2 C57 166.4(2) . . ?
C50 Fe2 C57 125.0(2) . . ?
C56 Fe2 C57 38.92(12) . . ?
C51 Fe2 C57 102.0(2) . . ?
C52 Fe2 C57 111.6(3) . . ?
C54A Fe2 C57 76.9(2) . . ?
C57A Fe2 C57 28.0(3) . . ?
C48 Fe2 C57 146.7(3) . . ?
C54 Fe2 C57 64.87(18) . . ?
C42 N3 C61 119.73(19) . . ?
C42 N3 Ge2 122.46(15) . . ?
C61 N3 Ge2 117.25(14) . . ?
C44 N4 C71 120.88(19) . . ?
C44 N4 Ge2 123.07(15) . . ?
C71 N4 Ge2 115.99(14) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C43 123.3(2) . . ?
N3 C42 C41 119.9(2) . . ?
C43 C42 C41 116.7(2) . . ?
C42 C43 C44 127.2(2) . . ?
C42 C43 H43A 116.4 . . ?
C44 C43 H43A 116.4 . . ?
N4 C44 C43 123.4(2) . . ?
N4 C44 C45 119.6(2) . . ?
C43 C44 C45 116.9(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Ge2 176.7(2) . . ?
C46 C47 C48 175.7(3) . . ?
C49 C48 C52 106.0(3) . . ?
C49 C48 C47 127.8(3) . . ?
C52 C48 C47 126.1(3) . . ?
C49 C48 Fe2 68.66(17) . . ?
C52 C48 Fe2 69.03(16) . . ?
C47 C48 Fe2 124.01(18) . . ?
C48 C49 C50 108.4(3) . . ?
C48 C49 Fe2 70.33(17) . . ?
C50 C49 Fe2 69.28(18) . . ?
C48 C49 H49A 125.8 . . ?
C50 C49 H49A 125.8 . . ?
Fe2 C49 H49A 125.8 . . ?
C51 C50 C49 108.3(3) . . ?
C51 C50 Fe2 70.27(19) . . ?
C49 C50 Fe2 69.13(19) . . ?
C51 C50 H50A 125.8 . . ?
C49 C50 H50A 125.8 . . ?
Fe2 C50 H50A 125.8 . . ?
C50 C51 C52 108.1(3) . . ?
C50 C51 Fe2 69.86(19) . . ?
C52 C51 Fe2 69.59(18) . . ?
C50 C51 H51A 125.9 . . ?
C52 C51 H51A 125.9 . . ?
Fe2 C51 H51A 125.9 . . ?
C51 C52 C48 109.1(3) . . ?
C51 C52 Fe2 69.41(18) . . ?
C48 C52 Fe2 69.97(16) . . ?
C51 C52 H52A 125.4 . . ?
C48 C52 H52A 125.4 . . ?
Fe2 C52 H52A 125.4 . . ?
C54 C53 C57 108.0 . . ?
C54 C53 Fe2 66.6(2) . . ?
C57 C53 Fe2 70.4(2) . . ?
C54 C53 H53A 126.0 . . ?
C57 C53 H53A 126.0 . . ?
Fe2 C53 H53A 126.0 . . ?
C55 C54 C53 108.0 . . ?
C55 C54 Fe2 66.3(2) . . ?
C53 C54 Fe2 74.9(2) . . ?
C55 C54 H54A 126.0 . . ?
C53 C54 H54A 126.0 . . ?
Fe2 C54 H54A 126.0 . . ?
C56 C55 C54 108.0 . . ?
C56 C55 Fe2 71.8(2) . . ?
C54 C55 Fe2 73.3(2) . . ?
C56 C55 H55A 125.8 . . ?
C54 C55 H55A 125.8 . . ?
Fe2 C55 H55A 125.8 . . ?
C55 C56 C57 108.0 . . ?
C55 C56 Fe2 67.4(2) . . ?
C57 C56 Fe2 75.2(2) . . ?
C55 C56 H56A 125.9 . . ?
C57 C56 H56A 125.9 . . ?
Fe2 C56 H56A 125.9 . . ?
C56 C57 C53 108.0 . . ?
C56 C57 Fe2 65.8(2) . . ?
C53 C57 Fe2 71.9(2) . . ?
C56 C57 H57A 126.0 . . ?
C53 C57 H57A 126.0 . . ?
Fe2 C57 H57A 126.0 . . ?
C54A C53A C57A 108.0 . . ?
C54A C53A Fe2 72.5(3) . . ?
C57A C53A Fe2 72.6(3) . . ?
C54A C53A H53B 125.8 . . ?
C57A C53A H53B 125.8 . . ?
Fe2 C53A H53B 125.8 . . ?
C53A C54A C55A 108.0 . . ?
C53A C54A Fe2 65.8(3) . . ?
C55A C54A Fe2 75.6(3) . . ?
C53A C54A H54B 126.0 . . ?
C55A C54A H54B 126.0 . . ?
Fe2 C54A H54B 126.0 . . ?
C56A C55A C54A 108.0 . . ?
C56A C55A Fe2 71.0(2) . . ?
C54A C55A Fe2 65.1(3) . . ?
C56A C55A H55B 125.9 . . ?
C54A C55A H55B 125.9 . . ?
Fe2 C55A H55B 125.9 . . ?
C57A C56A C55A 108.0 . . ?
C57A C56A Fe2 65.1(3) . . ?
C55A C56A Fe2 70.9(2) . . ?
C57A C56A H56B 125.9 . . ?
C55A C56A H56B 125.9 . . ?
Fe2 C56A H56B 125.9 . . ?
C56A C57A C53A 108.0 . . ?
C56A C57A Fe2 75.6(3) . . ?
C53A C57A Fe2 65.7(3) . . ?
C56A C57A H57B 126.0 . . ?
C53A C57A H57B 126.0 . . ?
Fe2 C57A H57B 126.0 . . ?
C66 C61 C62 121.8(2) . . ?
C66 C61 N3 119.7(2) . . ?
C62 C61 N3 118.5(2) . . ?
C63 C62 C61 117.4(3) . . ?
C63 C62 C621 121.3(3) . . ?
C61 C62 C621 121.3(2) . . ?
C64 C63 C62 121.3(3) . . ?
C64 C63 H63A 119.3 . . ?
C62 C63 H63A 119.3 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C64 C65 C66 121.3(3) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C65 C66 C61 117.7(3) . . ?
C65 C66 C661 119.8(3) . . ?
C61 C66 C661 122.5(2) . . ?
C72 C71 C76 121.3(2) . . ?
C72 C71 N4 118.8(2) . . ?
C76 C71 N4 119.9(2) . . ?
C73 C72 C71 118.0(3) . . ?
C73 C72 C721 120.0(3) . . ?
C71 C72 C721 121.9(2) . . ?
C74 C73 C72 121.7(3) . . ?
C74 C73 H73A 119.1 . . ?
C72 C73 H73A 119.1 . . ?
C73 C74 C75 119.6(3) . . ?
C73 C74 H74A 120.2 . . ?
C75 C74 H74A 120.2 . . ?
C74 C75 C76 121.4(3) . . ?
C74 C75 H75A 119.3 . . ?
C76 C75 H75A 119.3 . . ?
C75 C76 C71 118.0(2) . . ?
C75 C76 C761 119.9(2) . . ?
C71 C76 C761 122.0(2) . . ?
C62 C621 C622 113.8(2) . . ?
C62 C621 C623 111.9(3) . . ?
C622 C621 C623 109.4(2) . . ?
C62 C621 H62A 107.1 . . ?
C622 C621 H62A 107.1 . . ?
C623 C621 H62A 107.1 . . ?
C621 C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C622 H62D 109.5 . . ?
H62B C622 H62D 109.5 . . ?
H62C C622 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C621 C623 H62G 109.5 . . ?
H62E C623 H62G 109.5 . . ?
H62F C623 H62G 109.5 . . ?
C66 C661 C662 109.7(2) . . ?
C66 C661 C663 112.8(2) . . ?
C662 C661 C663 110.3(3) . . ?
C66 C661 H66A 108.0 . . ?
C662 C661 H66A 108.0 . . ?
C663 C661 H66A 108.0 . . ?
C661 C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C662 H66D 109.5 . . ?
H66B C662 H66D 109.5 . . ?
H66C C662 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
C661 C663 H66G 109.5 . . ?
H66E C663 H66G 109.5 . . ?
H66F C663 H66G 109.5 . . ?
C72 C721 C722 111.6(2) . . ?
C72 C721 C723 110.7(2) . . ?
C722 C721 C723 110.7(2) . . ?
C72 C721 H72A 107.9 . . ?
C722 C721 H72A 107.9 . . ?
C723 C721 H72A 107.9 . . ?
C721 C722 H72B 109.5 . . ?
C721 C722 H72C 109.5 . . ?
H72B C722 H72C 109.5 . . ?
C721 C722 H72D 109.5 . . ?
H72B C722 H72D 109.5 . . ?
H72C C722 H72D 109.5 . . ?
C721 C723 H72E 109.5 . . ?
C721 C723 H72F 109.5 . . ?
H72E C723 H72F 109.5 . . ?
C721 C723 H72G 109.5 . . ?
H72E C723 H72G 109.5 . . ?
H72F C723 H72G 109.5 . . ?
C76 C761 C763 112.4(2) . . ?
C76 C761 C762 110.0(2) . . ?
C763 C761 C762 109.5(2) . . ?
C76 C761 H76A 108.3 . . ?
C763 C761 H76A 108.3 . . ?
C762 C761 H76A 108.3 . . ?
C761 C762 H76B 109.5 . . ?
C761 C762 H76C 109.5 . . ?
H76B C762 H76C 109.5 . . ?
C761 C762 H76D 109.5 . . ?
H76B C762 H76D 109.5 . . ?
H76C C762 H76D 109.5 . . ?
C761 C763 H76E 109.5 . . ?
C761 C763 H76F 109.5 . . ?
H76E C763 H76F 109.5 . . ?
C761 C763 H76G 109.5 . . ?
H76E C763 H76G 109.5 . . ?
H76F C763 H76G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 982311'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 Ge N2 Te'
_chemical_formula_weight         682.92

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.739(3)
_cell_length_b                   9.7212(19)
_cell_length_c                   20.247(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3294.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16607
_cell_measurement_theta_min      6.04
_cell_measurement_theta_max      54.96

_exptl_crystal_description       rectangular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_type   'empirical absorption correction'
_exptl_absorpt_correction_T_min  0.5295
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25512
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6445
_reflns_number_gt                5267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'rapid auto (rigaku 2004)'
_computing_cell_refinement       'rapid auto (rigaku 2004)'
_computing_data_reduction        'rapid auto (rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+2.9425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a geometric riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         6445
_refine_ls_number_parameters     329
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002

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 0.372001(18) 0.56558(3) 0.00472(8) 0.02508(10) Uani 1 1 d . . .
Te1 Te 0.512562(15) 0.50554(3) 0.00435(10) 0.05794(13) Uani 1 1 d . . .
N1 N 0.3325(5) 0.6821(8) -0.0650(3) 0.0311(18) Uani 1 1 d . . .
N2 N 0.3349(4) 0.6860(6) 0.0760(3) 0.0246(16) Uani 1 1 d . . .
C1 C 0.2316(6) 0.8304(12) -0.1132(5) 0.049(3) Uani 1 1 d . . .
H1A H 0.1920 0.8968 -0.0972 0.073 Uiso 1 1 calc R . .
H1B H 0.2054 0.7637 -0.1424 0.073 Uiso 1 1 calc R . .
H1C H 0.2734 0.8790 -0.1378 0.073 Uiso 1 1 calc R . .
C2 C 0.2664(4) 0.7599(9) -0.0583(4) 0.026(2) Uani 1 1 d . . .
C3 C 0.23315(18) 0.7819(3) 0.0063(6) 0.0238(7) Uani 1 1 d . . .
H3A H 0.1800 0.8160 0.0080 0.029 Uiso 1 1 calc R . .
C4 C 0.2693(5) 0.7595(9) 0.0645(4) 0.026(2) Uani 1 1 d . . .
C5 C 0.2274(6) 0.8302(10) 0.1254(4) 0.044(3) Uani 1 1 d . . .
H5A H 0.2374 0.7758 0.1653 0.066 Uiso 1 1 calc R . .
H5B H 0.1697 0.8357 0.1175 0.066 Uiso 1 1 calc R . .
H5C H 0.2490 0.9231 0.1313 0.066 Uiso 1 1 calc R . .
C6 C 0.2976(2) 0.4151(4) 0.0085(5) 0.0272(9) Uani 1 1 d D . .
C7 C 0.2091(2) 0.4190(4) 0.0081(8) 0.0425(11) Uani 1 1 d D . .
H7A H 0.1890 0.4657 0.0482 0.051 Uiso 1 1 calc R . .
H7B H 0.1896 0.4696 -0.0312 0.051 Uiso 1 1 calc R . .
C8 C 0.1822(3) 0.2811(6) 0.0064(10) 0.087(2) Uani 1 1 d D . .
H8A H 0.1282 0.2529 0.0014 0.104 Uiso 1 1 calc R . .
C9 C 0.2487(4) 0.1917(5) 0.0133(7) 0.066(2) Uani 1 1 d D . .
H9A H 0.2477 0.0952 0.0206 0.079 Uiso 1 1 calc R . .
C10 C 0.3202(3) 0.2811(4) 0.0068(7) 0.0472(11) Uani 1 1 d D . .
H10A H 0.3735 0.2494 0.0021 0.057 Uiso 1 1 calc R . .
C11 C 0.3703(4) 0.6793(7) -0.1316(2) 0.043(2) Uani 1 1 d GU . .
C12 C 0.3436(4) 0.5794(7) -0.1755(3) 0.058(2) Uani 1 1 d GU . .
C13 C 0.3761(5) 0.5715(8) -0.2385(3) 0.092(3) Uani 1 1 d GU . .
H13A H 0.3579 0.5033 -0.2685 0.111 Uiso 1 1 calc R . .
C14 C 0.4354(4) 0.6634(9) -0.2577(2) 0.100(3) Uani 1 1 d GU . .
H14A H 0.4576 0.6580 -0.3008 0.120 Uiso 1 1 calc R . .
C15 C 0.4621(4) 0.7633(8) -0.2138(3) 0.082(2) Uani 1 1 d GU . .
H15A H 0.5026 0.8261 -0.2269 0.099 Uiso 1 1 calc R . .
C16 C 0.4296(5) 0.7712(7) -0.1507(3) 0.057(2) Uani 1 1 d GU . .
C21 C 0.3746(5) 0.6852(8) 0.1378(2) 0.045(2) Uani 1 1 d GU . .
C22 C 0.3580(4) 0.5899(7) 0.1871(3) 0.064(2) Uani 1 1 d GU . .
C23 C 0.4002(5) 0.5936(8) 0.2462(3) 0.085(3) Uani 1 1 d GU . .
H23A H 0.3889 0.5285 0.2799 0.102 Uiso 1 1 calc R . .
C24 C 0.4590(5) 0.6925(8) 0.2560(3) 0.090(3) Uani 1 1 d GU . .
H24A H 0.4878 0.6950 0.2964 0.108 Uiso 1 1 calc R . .
C25 C 0.4756(4) 0.7877(7) 0.2066(3) 0.072(2) Uani 1 1 d GU . .
H25A H 0.5157 0.8553 0.2133 0.087 Uiso 1 1 calc R . .
C26 C 0.4334(5) 0.7841(7) 0.1475(3) 0.0494(18) Uani 1 1 d GU . .
C121 C 0.2917(12) 0.4792(14) -0.1623(5) 0.075(4) Uani 1 1 d . . .
H12A H 0.2716 0.4958 -0.1165 0.091 Uiso 1 1 calc R . .
C122 C 0.2128(12) 0.4970(15) -0.2133(6) 0.093(6) Uani 1 1 d . . .
H12B H 0.1875 0.5865 -0.2056 0.139 Uiso 1 1 calc R . .
H12C H 0.1741 0.4235 -0.2046 0.139 Uiso 1 1 calc R . .
H12D H 0.2309 0.4913 -0.2592 0.139 Uiso 1 1 calc R . .
C123 C 0.3144(10) 0.3337(13) -0.1657(5) 0.110(6) Uani 1 1 d . . .
H12E H 0.3617 0.3180 -0.1381 0.165 Uiso 1 1 calc R . .
H12F H 0.3265 0.3091 -0.2115 0.165 Uiso 1 1 calc R . .
H12G H 0.2702 0.2769 -0.1496 0.165 Uiso 1 1 calc R . .
C161 C 0.4551(6) 0.8805(17) -0.1004(6) 0.088(5) Uani 1 1 d . . .
H16A H 0.4395 0.8537 -0.0545 0.105 Uiso 1 1 calc R . .
C162 C 0.4305(9) 1.0371(15) -0.1162(7) 0.083(4) Uani 1 1 d . . .
H16B H 0.4423 1.0950 -0.0778 0.124 Uiso 1 1 calc R . .
H16C H 0.3733 1.0417 -0.1261 0.124 Uiso 1 1 calc R . .
H16D H 0.4611 1.0701 -0.1544 0.124 Uiso 1 1 calc R . .
C163 C 0.5499(4) 0.8879(9) -0.1083(5) 0.078(2) Uani 1 1 d . . .
H16E H 0.5730 0.9346 -0.0699 0.117 Uiso 1 1 calc R . .
H16F H 0.5632 0.9391 -0.1485 0.117 Uiso 1 1 calc R . .
H16G H 0.5716 0.7945 -0.1114 0.117 Uiso 1 1 calc R . .
C221 C 0.2792(12) 0.4765(12) 0.1756(6) 0.073(4) Uani 1 1 d . . .
H22A H 0.2590 0.4894 0.1295 0.087 Uiso 1 1 calc R . .
C222 C 0.3257(9) 0.3296(11) 0.1784(6) 0.095(5) Uani 1 1 d . . .
H22B H 0.2887 0.2556 0.1663 0.143 Uiso 1 1 calc R . .
H22C H 0.3458 0.3139 0.2232 0.143 Uiso 1 1 calc R . .
H22D H 0.3705 0.3308 0.1473 0.143 Uiso 1 1 calc R . .
C223 C 0.2139(14) 0.4865(15) 0.2184(6) 0.106(8) Uani 1 1 d . . .
H22E H 0.1776 0.4090 0.2107 0.159 Uiso 1 1 calc R . .
H22F H 0.1855 0.5731 0.2102 0.159 Uiso 1 1 calc R . .
H22G H 0.2327 0.4845 0.2642 0.159 Uiso 1 1 calc R . .
C261 C 0.4570(7) 0.8948(14) 0.1012(5) 0.062(3) Uani 1 1 d . . .
H26A H 0.4240 0.8706 0.0616 0.075 Uiso 1 1 calc R . .
C262 C 0.4220(11) 1.0211(16) 0.1197(8) 0.122(7) Uani 1 1 d . . .
H26B H 0.3664 1.0235 0.1048 0.183 Uiso 1 1 calc R . .
H26C H 0.4517 1.0970 0.0994 0.183 Uiso 1 1 calc R . .
H26D H 0.4238 1.0304 0.1679 0.183 Uiso 1 1 calc R . .
C263 C 0.5372(4) 0.9079(8) 0.0708(4) 0.0609(17) Uani 1 1 d . . .
H26E H 0.5581 0.8161 0.0605 0.091 Uiso 1 1 calc R . .
H26F H 0.5733 0.9540 0.1018 0.091 Uiso 1 1 calc R . .
H26G H 0.5333 0.9620 0.0302 0.091 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C6 1.922(4) . ?
Ge1 N1 1.927(7) . ?
Ge1 N2 1.959(7) . ?
Ge1 Te1 2.4241(6) . ?
N1 C2 1.347(10) . ?
N1 C11 1.489(8) . ?
N2 C4 1.331(10) . ?
N2 C21 1.416(8) . ?
C1 C2 1.432(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.437(13) . ?
C3 C4 1.344(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.576(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C10 1.357(5) . ?
C6 C7 1.482(5) . ?
C7 C8 1.414(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.419(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.485(7) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C121 1.332(17) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C161 1.533(17) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 C221 1.734(18) . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C261 1.482(13) . ?
C121 C123 1.465(16) . ?
C121 C122 1.69(2) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.596(11) . ?
C161 C162 1.61(2) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C223 1.40(2) . ?
C221 C222 1.627(16) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C262 1.411(19) . ?
C261 C263 1.482(12) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?

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
C6 Ge1 N1 104.7(4) . . ?
C6 Ge1 N2 102.7(3) . . ?
N1 Ge1 N2 94.59(12) . . ?
C6 Ge1 Te1 116.46(11) . . ?
N1 Ge1 Te1 118.2(2) . . ?
N2 Ge1 Te1 117.0(2) . . ?
C2 N1 C11 116.8(7) . . ?
C2 N1 Ge1 122.5(6) . . ?
C11 N1 Ge1 120.5(5) . . ?
C4 N2 C21 123.0(7) . . ?
C4 N2 Ge1 117.0(6) . . ?
C21 N2 Ge1 119.9(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 119.6(7) . . ?
N1 C2 C1 121.6(8) . . ?
C3 C2 C1 118.5(7) . . ?
C4 C3 C2 126.9(3) . . ?
C4 C3 H3A 116.6 . . ?
C2 C3 H3A 116.6 . . ?
N2 C4 C3 127.7(7) . . ?
N2 C4 C5 117.7(7) . . ?
C3 C4 C5 114.5(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C6 C7 107.6(3) . . ?
C10 C6 Ge1 123.3(3) . . ?
C7 C6 Ge1 128.9(3) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 C9 109.1(5) . . ?
C7 C8 H8A 125.4 . . ?
C9 C8 H8A 125.4 . . ?
C8 C9 C10 105.3(4) . . ?
C8 C9 H9A 127.3 . . ?
C10 C9 H9A 127.3 . . ?
C6 C10 C9 109.6(4) . . ?
C6 C10 H10A 125.2 . . ?
C9 C10 H10A 125.2 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 117.1(5) . . ?
C16 C11 N1 122.9(5) . . ?
C121 C12 C11 126.3(6) . . ?
C121 C12 C13 113.5(6) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C161 122.7(5) . . ?
C11 C16 C161 117.3(5) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 N2 123.0(5) . . ?
C26 C21 N2 117.0(5) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C221 118.6(6) . . ?
C23 C22 C221 121.3(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C261 113.0(6) . . ?
C21 C26 C261 126.9(6) . . ?
C12 C121 C123 121.9(15) . . ?
C12 C121 C122 108.2(10) . . ?
C123 C121 C122 105.9(11) . . ?
C12 C121 H12A 106.7 . . ?
C123 C121 H12A 106.7 . . ?
C122 C121 H12A 106.7 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C16 C161 C163 104.0(9) . . ?
C16 C161 C162 116.8(9) . . ?
C163 C161 C162 101.0(9) . . ?
C16 C161 H16A 111.4 . . ?
C163 C161 H16A 111.4 . . ?
C162 C161 H16A 111.4 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C223 C221 C222 114.4(12) . . ?
C223 C221 C22 117.8(12) . . ?
C222 C221 C22 101.0(11) . . ?
C223 C221 H22A 107.7 . . ?
C222 C221 H22A 107.7 . . ?
C22 C221 H22A 107.7 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C262 C261 C26 110.6(9) . . ?
C262 C261 C263 114.3(11) . . ?
C26 C261 C263 124.5(11) . . ?
C262 C261 H26A 100.9 . . ?
C26 C261 H26A 100.9 . . ?
C263 C261 H26A 100.9 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 982312'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H100 Fe2 Ge2 N4 Te2'
_chemical_formula_weight         1653.74

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'
Fe Fe 0.3463 0.8444 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   12.8840(5)
_cell_length_b                   18.4790(13)
_cell_length_c                   31.6633(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.677(4)
_cell_angle_gamma                90.00
_cell_volume                     7538.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6259
_cell_measurement_theta_min      2.7074
_cell_measurement_theta_max      29.6058

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5893
_exptl_absorpt_correction_T_max  0.7978
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44382
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14765
_reflns_number_gt                9209
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14765
_refine_ls_number_parameters     875
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Te1 Te 0.04527(3) 0.76765(3) -0.484555(12) 0.03734(13) Uani 1 1 d . . .
Ge1 Ge 0.11842(4) 0.77484(4) -0.554366(17) 0.02034(15) Uani 1 1 d . . .
Fe1 Fe -0.27572(6) 0.78595(5) -0.64439(2) 0.0259(2) Uani 1 1 d . . .
N1 N 0.2183(3) 0.8484(2) -0.56664(12) 0.0172(11) Uani 1 1 d . . .
N2 N 0.2025(3) 0.6962(2) -0.57348(13) 0.0210(11) Uani 1 1 d . . .
C1 C 0.3277(4) 0.9056(3) -0.61971(16) 0.0291(15) Uani 1 1 d . . .
H1A H 0.2789 0.9460 -0.6229 0.044 Uiso 1 1 calc R . .
H1B H 0.3563 0.8933 -0.6473 0.044 Uiso 1 1 calc R . .
H1C H 0.3842 0.9197 -0.6004 0.044 Uiso 1 1 calc R . .
C2 C 0.2724(4) 0.8415(3) -0.60222(16) 0.0181(13) Uani 1 1 d . . .
C3 C 0.2822(4) 0.7756(3) -0.62260(16) 0.0237(14) Uani 1 1 d . . .
H3A H 0.3073 0.7779 -0.6507 0.028 Uiso 1 1 calc R . .
C4 C 0.2605(4) 0.7069(3) -0.60769(16) 0.0208(13) Uani 1 1 d . . .
C5 C 0.3073(4) 0.6428(3) -0.63015(16) 0.0312(16) Uani 1 1 d . . .
H5A H 0.2541 0.6056 -0.6345 0.047 Uiso 1 1 calc R . .
H5B H 0.3643 0.6229 -0.6130 0.047 Uiso 1 1 calc R . .
H5C H 0.3339 0.6583 -0.6576 0.047 Uiso 1 1 calc R . .
C6 C 0.0255(4) 0.7849(3) -0.60149(17) 0.0280(15) Uani 1 1 d . . .
C7 C -0.0427(4) 0.7884(3) -0.62719(17) 0.0249(14) Uani 1 1 d . . .
C8 C -0.1241(3) 0.7915(2) -0.65883(12) 0.0273(15) Uani 1 1 d G . .
C9 C -0.1761(3) 0.8546(2) -0.67287(13) 0.0350(16) Uani 1 1 d G . .
H9A H -0.1602 0.9053 -0.6638 0.042 Uiso 1 1 calc R . .
C10 C -0.2547(3) 0.8335(2) -0.70189(13) 0.0386(18) Uani 1 1 d G . .
H10A H -0.3047 0.8665 -0.7167 0.046 Uiso 1 1 calc R . .
C11 C -0.2512(3) 0.7573(2) -0.70578(12) 0.0353(17) Uani 1 1 d G . .
H11A H -0.2984 0.7270 -0.7238 0.042 Uiso 1 1 calc R . .
C12 C -0.1706(3) 0.7313(2) -0.67916(12) 0.0293(15) Uani 1 1 d G . .
H12A H -0.1501 0.6795 -0.6753 0.035 Uiso 1 1 calc R . .
C13 C -0.4163(4) 0.8171(3) -0.62307(15) 0.058(2) Uani 1 1 d G . .
H13A H -0.4669 0.8490 -0.6384 0.069 Uiso 1 1 calc R . .
C14 C -0.3380(4) 0.8401(3) -0.59531(16) 0.055(2) Uani 1 1 d G . .
H14A H -0.3228 0.8913 -0.5872 0.066 Uiso 1 1 calc R . .
C15 C -0.2852(3) 0.7789(4) -0.58063(13) 0.049(2) Uani 1 1 d G . .
H15A H -0.2254 0.7786 -0.5602 0.059 Uiso 1 1 calc R . .
C16 C -0.3309(4) 0.7181(3) -0.59931(17) 0.057(2) Uani 1 1 d G . .
H16A H -0.3092 0.6667 -0.5948 0.069 Uiso 1 1 calc R . .
C17 C -0.4119(4) 0.7417(3) -0.62555(15) 0.057(2) Uani 1 1 d G . .
H17A H -0.4586 0.7102 -0.6430 0.069 Uiso 1 1 calc R . .
C21 C 0.2230(4) 0.9154(3) -0.54336(17) 0.0238(14) Uani 1 1 d . A .
C22 C 0.2961(4) 0.9225(3) -0.50985(18) 0.0256(15) Uani 1 1 d D . .
C23 C 0.3023(5) 0.9884(4) -0.4894(2) 0.0416(18) Uani 1 1 d . A .
H23A H 0.3522 0.9949 -0.4673 0.050 Uiso 1 1 calc R . .
C24 C 0.2385(6) 1.0442(4) -0.5001(2) 0.054(2) Uani 1 1 d . . .
H24A H 0.2445 1.0891 -0.4856 0.065 Uiso 1 1 calc R A .
C25 C 0.1654(6) 1.0362(4) -0.5317(2) 0.052(2) Uani 1 1 d . A .
H25A H 0.1199 1.0753 -0.5380 0.063 Uiso 1 1 calc R . .
C26 C 0.1565(4) 0.9731(3) -0.55435(18) 0.0294(15) Uani 1 1 d . . .
C31 C 0.1970(5) 0.6250(3) -0.55477(17) 0.0265(15) Uani 1 1 d . . .
C32 C 0.2742(5) 0.6047(4) -0.52529(19) 0.0353(17) Uani 1 1 d . . .
C33 C 0.2655(6) 0.5360(4) -0.5073(2) 0.051(2) Uani 1 1 d . . .
H33A H 0.3165 0.5201 -0.4874 0.061 Uiso 1 1 calc R . .
C34 C 0.1845(7) 0.4910(4) -0.5177(2) 0.068(3) Uani 1 1 d . . .
H34A H 0.1801 0.4446 -0.5049 0.081 Uiso 1 1 calc R . .
C35 C 0.1109(6) 0.5115(4) -0.5459(2) 0.062(2) Uani 1 1 d . . .
H35A H 0.0559 0.4791 -0.5525 0.074 Uiso 1 1 calc R . .
C36 C 0.1133(5) 0.5796(3) -0.56567(19) 0.0387(18) Uani 1 1 d . . .
C221 C 0.3627(15) 0.8598(14) -0.4955(6) 0.030(2) Uani 0.694(14) 1 d PDU A 2
H22A H 0.3203 0.8148 -0.4987 0.036 Uiso 0.694(14) 1 calc PR A 2
C222 C 0.4599(7) 0.8498(6) -0.5208(3) 0.037(2) Uani 0.694(14) 1 d PDU A 2
H22B H 0.4411 0.8362 -0.5498 0.055 Uiso 0.694(14) 1 calc PR A 2
H22C H 0.5024 0.8114 -0.5080 0.055 Uiso 0.694(14) 1 calc PR A 2
H22D H 0.4993 0.8951 -0.5210 0.055 Uiso 0.694(14) 1 calc PR A 2
C223 C 0.3929(9) 0.8670(7) -0.4486(3) 0.039(2) Uani 0.694(14) 1 d PDU A 2
H22E H 0.4176 0.8202 -0.4379 0.059 Uiso 0.694(14) 1 calc PR A 2
H22F H 0.3322 0.8822 -0.4325 0.059 Uiso 0.694(14) 1 calc PR A 2
H22G H 0.4481 0.9031 -0.4454 0.059 Uiso 0.694(14) 1 calc PR A 2
C22A C 0.371(3) 0.862(3) -0.4983(15) 0.034(3) Uani 0.306(14) 1 d PDU A 1
H22H H 0.3544 0.8189 -0.5161 0.041 Uiso 0.306(14) 1 calc PR A 1
C22B C 0.365(2) 0.8404(15) -0.4529(8) 0.035(3) Uani 0.306(14) 1 d PDU A 1
H22I H 0.3091 0.8049 -0.4495 0.053 Uiso 0.306(14) 1 calc PR A 1
H22J H 0.3504 0.8832 -0.4357 0.053 Uiso 0.306(14) 1 calc PR A 1
H22K H 0.4311 0.8189 -0.4438 0.053 Uiso 0.306(14) 1 calc PR A 1
C22C C 0.4862(17) 0.8885(15) -0.5095(7) 0.037(3) Uani 0.306(14) 1 d PDU A 1
H22L H 0.4904 0.8980 -0.5399 0.055 Uiso 0.306(14) 1 calc PR A 1
H22M H 0.5363 0.8507 -0.5017 0.055 Uiso 0.306(14) 1 calc PR A 1
H22N H 0.5023 0.9329 -0.4938 0.055 Uiso 0.306(14) 1 calc PR A 1
C261 C 0.0758(5) 0.9682(4) -0.58979(19) 0.0357(17) Uani 1 1 d . A .
H26A H 0.0883 0.9224 -0.6058 0.043 Uiso 1 1 calc R . .
C262 C -0.0323(5) 0.9639(4) -0.5708(2) 0.058(2) Uani 1 1 d . . .
H26B H -0.0362 0.9217 -0.5521 0.087 Uiso 1 1 calc R A .
H26C H -0.0842 0.9592 -0.5935 0.087 Uiso 1 1 calc R . .
H26D H -0.0459 1.0080 -0.5546 0.087 Uiso 1 1 calc R . .
C263 C 0.0825(5) 1.0312(4) -0.6208(2) 0.052(2) Uani 1 1 d . . .
H26E H 0.1542 1.0363 -0.6303 0.078 Uiso 1 1 calc R A .
H26F H 0.0607 1.0759 -0.6068 0.078 Uiso 1 1 calc R . .
H26G H 0.0369 1.0218 -0.6451 0.078 Uiso 1 1 calc R . .
C321 C 0.3613(5) 0.6536(4) -0.51152(19) 0.0369(17) Uani 1 1 d . . .
H32A H 0.3508 0.7014 -0.5258 0.044 Uiso 1 1 calc R . .
C322 C 0.4685(5) 0.6247(5) -0.5246(2) 0.076(3) Uani 1 1 d . . .
H32B H 0.5230 0.6559 -0.5128 0.115 Uiso 1 1 calc R . .
H32C H 0.4731 0.6244 -0.5554 0.115 Uiso 1 1 calc R . .
H32D H 0.4776 0.5753 -0.5138 0.115 Uiso 1 1 calc R . .
C323 C 0.3629(5) 0.6667(4) -0.46476(18) 0.054(2) Uani 1 1 d . . .
H32E H 0.2936 0.6814 -0.4556 0.081 Uiso 1 1 calc R . .
H32F H 0.4129 0.7051 -0.4580 0.081 Uiso 1 1 calc R . .
H32G H 0.3833 0.6221 -0.4501 0.081 Uiso 1 1 calc R . .
C361 C 0.0327(5) 0.5987(4) -0.5987(2) 0.0404(18) Uani 1 1 d . . .
H36A H 0.0516 0.6468 -0.6109 0.049 Uiso 1 1 calc R . .
C362 C 0.0291(5) 0.5440(4) -0.6344(2) 0.055(2) Uani 1 1 d . . .
H36B H 0.0977 0.5407 -0.6473 0.082 Uiso 1 1 calc R . .
H36C H -0.0219 0.5595 -0.6557 0.082 Uiso 1 1 calc R . .
H36D H 0.0093 0.4966 -0.6233 0.082 Uiso 1 1 calc R . .
C363 C -0.0749(5) 0.6060(4) -0.5788(2) 0.068(2) Uani 1 1 d . . .
H36E H -0.0723 0.6426 -0.5564 0.101 Uiso 1 1 calc R . .
H36F H -0.0956 0.5594 -0.5668 0.101 Uiso 1 1 calc R . .
H36G H -0.1255 0.6207 -0.6005 0.101 Uiso 1 1 calc R . .
Te2 Te -0.55875(3) 0.70927(3) -0.233399(12) 0.03510(13) Uani 1 1 d . . .
Ge2 Ge -0.62998(4) 0.72398(3) -0.303650(17) 0.01895(14) Uani 1 1 d . . .
Fe2 Fe -0.23849(6) 0.72129(6) -0.39531(3) 0.0368(3) Uani 1 1 d . . .
N3 N -0.7256(3) 0.6527(2) -0.32406(13) 0.0200(11) Uani 1 1 d . . .
N4 N -0.7177(3) 0.8051(2) -0.31628(13) 0.0182(11) Uani 1 1 d . . .
C41 C -0.8246(4) 0.8705(3) -0.36793(17) 0.0301(15) Uani 1 1 d . . .
H41A H -0.7733 0.9097 -0.3676 0.045 Uiso 1 1 calc R . .
H41B H -0.8829 0.8836 -0.3499 0.045 Uiso 1 1 calc R . .
H41C H -0.8499 0.8629 -0.3969 0.045 Uiso 1 1 calc R . .
C42 C -0.7750(4) 0.8022(3) -0.35175(17) 0.0232(14) Uani 1 1 d . . .
C43 C -0.7927(4) 0.7386(3) -0.37396(16) 0.0195(13) Uani 1 1 d . . .
H43A H -0.8160 0.7436 -0.4024 0.023 Uiso 1 1 calc R . .
C44 C -0.7800(4) 0.6683(3) -0.35916(16) 0.0183(13) Uani 1 1 d . . .
C45 C -0.8323(4) 0.6090(3) -0.38338(17) 0.0313(16) Uani 1 1 d . . .
H45A H -0.7809 0.5725 -0.3912 0.047 Uiso 1 1 calc R . .
H45B H -0.8647 0.6290 -0.4090 0.047 Uiso 1 1 calc R . .
H45C H -0.8856 0.5866 -0.3658 0.047 Uiso 1 1 calc R . .
C46 C -0.5366(4) 0.7291(3) -0.34975(16) 0.0229(14) Uani 1 1 d . B .
C47 C -0.4702(4) 0.7314(3) -0.37574(16) 0.0232(14) Uani 1 1 d . . .
C48 C -0.3908(3) 0.7361(2) -0.40746(12) 0.0254(14) Uani 1 1 d G B .
C49 C -0.3524(3) 0.6775(2) -0.43150(13) 0.0408(18) Uani 1 1 d G B .
H49A H -0.3773 0.6263 -0.4303 0.049 Uiso 1 1 calc R . .
C50 C -0.2727(3) 0.7042(3) -0.45766(12) 0.051(2) Uani 1 1 d G B .
H50A H -0.2306 0.6750 -0.4778 0.061 Uiso 1 1 calc R . .
C51 C -0.2618(3) 0.7792(3) -0.44980(13) 0.0436(19) Uani 1 1 d G B .
H51A H -0.2105 0.8123 -0.4633 0.052 Uiso 1 1 calc R . .
C52 C -0.3348(3) 0.7989(2) -0.41877(13) 0.0360(17) Uani 1 1 d G B .
H52A H -0.3447 0.8485 -0.4068 0.043 Uiso 1 1 calc R . .
C53 C -0.1807(8) 0.6351(9) -0.3612(5) 0.050(4) Uani 0.73(4) 1 d PGU B 2
H53A H -0.2053 0.5838 -0.3631 0.060 Uiso 0.73(4) 1 calc PR B 2
C54 C -0.2204(9) 0.6888(12) -0.3344(4) 0.042(4) Uani 0.73(4) 1 d PGU B 2
H54A H -0.2773 0.6821 -0.3135 0.051 Uiso 0.73(4) 1 calc PR B 2
C55 C -0.1671(9) 0.7536(11) -0.3425(3) 0.050(3) Uani 0.73(4) 1 d PGU B 2
H55A H -0.1779 0.8008 -0.3277 0.060 Uiso 0.73(4) 1 calc PR B 2
C56 C -0.0944(9) 0.7400(9) -0.3743(4) 0.050(3) Uani 0.73(4) 1 d PGU B 2
H56A H -0.0446 0.7758 -0.3862 0.060 Uiso 0.73(4) 1 calc PR B 2
C57 C -0.1028(7) 0.6667(8) -0.3858(5) 0.043(3) Uani 0.73(4) 1 d PGU B 2
H57A H -0.0615 0.6417 -0.4080 0.052 Uiso 0.73(4) 1 calc PR B 2
C53A C -0.187(2) 0.658(2) -0.3487(13) 0.043(6) Uani 0.27(4) 1 d PGU B 1
H53B H -0.2070 0.6065 -0.3440 0.051 Uiso 0.27(4) 1 calc PR B 1
C54A C -0.234(3) 0.719(2) -0.3300(10) 0.046(6) Uani 0.27(4) 1 d PGU B 1
H54B H -0.2953 0.7188 -0.3110 0.055 Uiso 0.27(4) 1 calc PR B 1
C55A C -0.176(3) 0.781(2) -0.3418(10) 0.043(6) Uiso 0.27(4) 1 d PGU B 1
H55B H -0.1934 0.8326 -0.3345 0.052 Uiso 0.27(4) 1 calc PR B 1
C56A C -0.094(3) 0.758(2) -0.3678(11) 0.049(6) Uani 0.27(4) 1 d PGU B 1
H56B H -0.0421 0.7906 -0.3818 0.058 Uiso 0.27(4) 1 calc PR B 1
C57A C -0.100(2) 0.682(2) -0.3721(13) 0.049(7) Uiso 0.27(4) 1 d PGU B 1
H57B H -0.0506 0.6508 -0.3877 0.059 Uiso 0.27(4) 1 calc PR B 1
C61 C -0.7182(4) 0.8704(3) -0.29092(16) 0.0212(13) Uani 1 1 d . . .
C62 C -0.7990(4) 0.8821(3) -0.26259(17) 0.0264(15) Uani 1 1 d . . .
C63 C -0.7970(5) 0.9450(4) -0.23889(18) 0.0360(17) Uani 1 1 d . . .
H63A H -0.8524 0.9548 -0.2202 0.043 Uiso 1 1 calc R . .
C64 C -0.7166(6) 0.9936(4) -0.2418(2) 0.0469(19) Uani 1 1 d . . .
H64A H -0.7161 1.0357 -0.2246 0.056 Uiso 1 1 calc R . .
C65 C -0.6374(5) 0.9817(4) -0.2693(2) 0.0453(19) Uani 1 1 d . . .
H65A H -0.5823 1.0157 -0.2710 0.054 Uiso 1 1 calc R . .
C66 C -0.6367(4) 0.9200(3) -0.29489(17) 0.0273(15) Uani 1 1 d . . .
C71 C -0.7269(4) 0.5795(3) -0.30712(16) 0.0221(14) Uani 1 1 d . . .
C72 C -0.7962(4) 0.5640(3) -0.27434(18) 0.0283(15) Uani 1 1 d . . .
C73 C -0.7995(5) 0.4930(4) -0.2597(2) 0.0380(17) Uani 1 1 d . . .
H73A H -0.8466 0.4805 -0.2380 0.046 Uiso 1 1 calc R . .
C74 C -0.7363(6) 0.4411(4) -0.2759(2) 0.049(2) Uani 1 1 d . . .
H74A H -0.7402 0.3929 -0.2656 0.059 Uiso 1 1 calc R . .
C75 C -0.6664(5) 0.4581(4) -0.3072(2) 0.0459(19) Uani 1 1 d . . .
H75A H -0.6220 0.4215 -0.3179 0.055 Uiso 1 1 calc R . .
C76 C -0.6601(5) 0.5277(3) -0.32347(19) 0.0320(16) Uani 1 1 d . . .
C621 C -0.8880(4) 0.8293(3) -0.25676(17) 0.0289(15) Uani 1 1 d . . .
H62A H -0.8786 0.7885 -0.2771 0.035 Uiso 1 1 calc R . .
C622 C -0.9936(5) 0.8637(4) -0.2657(2) 0.048(2) Uani 1 1 d . . .
H62B H -1.0478 0.8267 -0.2640 0.073 Uiso 1 1 calc R . .
H62C H -0.9941 0.8849 -0.2941 0.073 Uiso 1 1 calc R . .
H62D H -1.0067 0.9017 -0.2448 0.073 Uiso 1 1 calc R . .
C623 C -0.8853(5) 0.7981(3) -0.21246(17) 0.0380(17) Uani 1 1 d . . .
H62E H -0.9427 0.7637 -0.2092 0.057 Uiso 1 1 calc R . .
H62F H -0.8923 0.8373 -0.1918 0.057 Uiso 1 1 calc R . .
H62G H -0.8192 0.7730 -0.2077 0.057 Uiso 1 1 calc R . .
C661 C -0.5509(5) 0.9107(4) -0.32636(19) 0.0367(17) Uani 1 1 d . . .
H66A H -0.5673 0.8671 -0.3439 0.044 Uiso 1 1 calc R . .
C662 C -0.4457(5) 0.8988(4) -0.3054(2) 0.068(3) Uani 1 1 d . . .
H66B H -0.4480 0.8550 -0.2880 0.102 Uiso 1 1 calc R . .
H66C H -0.4285 0.9405 -0.2875 0.102 Uiso 1 1 calc R . .
H66D H -0.3928 0.8932 -0.3271 0.102 Uiso 1 1 calc R . .
C663 C -0.5462(5) 0.9771(4) -0.3563(2) 0.060(2) Uani 1 1 d . . .
H66E H -0.6153 0.9864 -0.3683 0.091 Uiso 1 1 calc R . .
H66F H -0.4975 0.9672 -0.3791 0.091 Uiso 1 1 calc R . .
H66G H -0.5227 1.0196 -0.3404 0.091 Uiso 1 1 calc R . .
C721 C -0.8676(4) 0.6195(3) -0.25507(18) 0.0293(15) Uani 1 1 d . . .
H72A H -0.8334 0.6678 -0.2578 0.035 Uiso 1 1 calc R . .
C722 C -0.8852(5) 0.6059(4) -0.20824(18) 0.057(2) Uani 1 1 d . . .
H72B H -0.8182 0.6049 -0.1933 0.086 Uiso 1 1 calc R . .
H72C H -0.9205 0.5594 -0.2046 0.086 Uiso 1 1 calc R . .
H72D H -0.9281 0.6448 -0.1967 0.086 Uiso 1 1 calc R . .
C723 C -0.9721(5) 0.6237(4) -0.2783(2) 0.063(2) Uani 1 1 d . . .
H72E H -0.9610 0.6381 -0.3077 0.094 Uiso 1 1 calc R . .
H72F H -1.0164 0.6595 -0.2645 0.094 Uiso 1 1 calc R . .
H72G H -1.0060 0.5762 -0.2776 0.094 Uiso 1 1 calc R . .
C761 C -0.5801(5) 0.5450(4) -0.35680(19) 0.0380(17) Uani 1 1 d . . .
H76A H -0.5959 0.5941 -0.3684 0.046 Uiso 1 1 calc R . .
C762 C -0.5821(6) 0.4909(4) -0.3936(2) 0.060(2) Uani 1 1 d . . .
H76B H -0.6528 0.4876 -0.4052 0.090 Uiso 1 1 calc R . .
H76C H -0.5599 0.4432 -0.3834 0.090 Uiso 1 1 calc R . .
H76D H -0.5350 0.5074 -0.4156 0.090 Uiso 1 1 calc R . .
C763 C -0.4712(5) 0.5473(4) -0.3361(2) 0.051(2) Uani 1 1 d . . .
H76E H -0.4706 0.5829 -0.3132 0.076 Uiso 1 1 calc R . .
H76F H -0.4200 0.5611 -0.3573 0.076 Uiso 1 1 calc R . .
H76G H -0.4539 0.4995 -0.3247 0.076 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Te1 Ge1 2.4169(6) . ?
Ge1 C6 1.911(6) . ?
Ge1 N2 1.914(4) . ?
Ge1 N1 1.915(4) . ?
Fe1 C8 2.014(4) . ?
Fe1 C14 2.022(4) . ?
Fe1 C13 2.024(4) . ?
Fe1 C9 2.025(4) . ?
Fe1 C12 2.025(4) . ?
Fe1 C15 2.028(4) . ?
Fe1 C17 2.031(4) . ?
Fe1 C16 2.034(5) . ?
Fe1 C10 2.042(4) . ?
Fe1 C11 2.043(4) . ?
N1 C2 1.338(6) . ?
N1 C21 1.441(7) . ?
N2 C4 1.338(6) . ?
N2 C31 1.446(7) . ?
C1 C2 1.493(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.384(7) . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.511(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.192(7) . ?
C7 C8 1.443(6) . ?
C8 C9 1.414(3) . ?
C8 C12 1.414(3) . ?
C9 C10 1.414(3) . ?
C9 H9A 1.0000 . ?
C10 C11 1.414(3) . ?
C10 H10A 1.0000 . ?
C11 C12 1.414(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 1.0000 . ?
C13 C17 1.396(3) . ?
C13 C14 1.396(3) . ?
C13 H13A 1.0000 . ?
C14 C15 1.396(3) . ?
C14 H14A 1.0000 . ?
C15 C16 1.396(3) . ?
C15 H15A 1.0000 . ?
C16 C17 1.396(3) . ?
C16 H16A 1.0000 . ?
C17 H17A 1.0000 . ?
C21 C26 1.410(8) . ?
C21 C22 1.416(7) . ?
C22 C23 1.382(8) . ?
C22 C221 1.509(19) . ?
C22 C22A 1.52(4) . ?
C23 C24 1.359(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25A 0.9500 . ?
C26 C261 1.524(7) . ?
C31 C36 1.406(8) . ?
C31 C32 1.407(8) . ?
C32 C33 1.398(9) . ?
C32 C321 1.502(9) . ?
C33 C34 1.372(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.348(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.406(9) . ?
C35 H35A 0.9500 . ?
C36 C361 1.507(8) . ?
C221 C222 1.506(17) . ?
C221 C223 1.54(2) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C22A C22B 1.49(4) . ?
C22A C22C 1.60(4) . ?
C22A H22H 1.0000 . ?
C22B H22I 0.9800 . ?
C22B H22J 0.9800 . ?
C22B H22K 0.9800 . ?
C22C H22L 0.9800 . ?
C22C H22M 0.9800 . ?
C22C H22N 0.9800 . ?
C261 C263 1.525(8) . ?
C261 C262 1.525(8) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C321 C323 1.500(8) . ?
C321 C322 1.542(8) . ?
C321 H32A 1.0000 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C361 C362 1.518(8) . ?
C361 C363 1.535(8) . ?
C361 H36A 1.0000 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C362 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
Te2 Ge2 2.4116(7) . ?
Ge2 C46 1.905(5) . ?
Ge2 N3 1.912(4) . ?
Ge2 N4 1.917(4) . ?
Fe2 C55 1.991(12) . ?
Fe2 C56 1.995(12) . ?
Fe2 C53A 1.99(3) . ?
Fe2 C48 2.013(4) . ?
Fe2 C49 2.020(5) . ?
Fe2 C52 2.032(4) . ?
Fe2 C54 2.032(10) . ?
Fe2 C57A 2.05(3) . ?
Fe2 C57 2.038(10) . ?
Fe2 C50 2.043(4) . ?
Fe2 C51 2.050(4) . ?
Fe2 C53 2.060(11) . ?
N3 C44 1.338(6) . ?
N3 C71 1.455(7) . ?
N4 C42 1.338(6) . ?
N4 C61 1.449(6) . ?
C41 C42 1.502(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.388(7) . ?
C43 C44 1.390(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.493(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.195(6) . ?
C47 C48 1.445(6) . ?
C48 C52 1.415(3) . ?
C48 C49 1.416(3) . ?
C49 C50 1.416(3) . ?
C49 H49A 1.0000 . ?
C50 C51 1.416(3) . ?
C50 H50A 1.0000 . ?
C51 C52 1.416(3) . ?
C51 H51A 1.0000 . ?
C52 H52A 1.0000 . ?
C53 C57 1.406(7) . ?
C53 C54 1.406(7) . ?
C53 H53A 1.0000 . ?
C54 C55 1.406(7) . ?
C54 H54A 1.0000 . ?
C55 C56 1.406(7) . ?
C55 H55A 1.0000 . ?
C56 C57 1.406(7) . ?
C56 H56A 1.0000 . ?
C57 H57A 1.0000 . ?
C53A C57A 1.417(19) . ?
C53A C54A 1.417(19) . ?
C53A H53B 1.0000 . ?
C54A C55A 1.417(19) . ?
C54A H54B 1.0000 . ?
C55A C56A 1.417(19) . ?
C55A H55B 1.0000 . ?
C56A C57A 1.417(19) . ?
C56A H56B 1.0000 . ?
C57A H57B 1.0000 . ?
C61 C62 1.399(7) . ?
C61 C66 1.401(7) . ?
C62 C63 1.384(8) . ?
C62 C621 1.518(8) . ?
C63 C64 1.375(8) . ?
C63 H63A 0.9500 . ?
C64 C65 1.367(8) . ?
C64 H64A 0.9500 . ?
C65 C66 1.399(8) . ?
C65 H65A 0.9500 . ?
C66 C661 1.507(7) . ?
C71 C76 1.391(8) . ?
C71 C72 1.406(7) . ?
C72 C73 1.393(8) . ?
C72 C721 1.510(8) . ?
C73 C74 1.362(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.385(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.388(8) . ?
C75 H75A 0.9500 . ?
C76 C761 1.517(8) . ?
C621 C623 1.517(7) . ?
C621 C622 1.525(7) . ?
C621 H62A 1.0000 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C622 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
C623 H62G 0.9800 . ?
C661 C662 1.518(8) . ?
C661 C663 1.551(8) . ?
C661 H66A 1.0000 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C662 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
C663 H66G 0.9800 . ?
C721 C722 1.523(7) . ?
C721 C723 1.529(8) . ?
C721 H72A 1.0000 . ?
C722 H72B 0.9800 . ?
C722 H72C 0.9800 . ?
C722 H72D 0.9800 . ?
C723 H72E 0.9800 . ?
C723 H72F 0.9800 . ?
C723 H72G 0.9800 . ?
C761 C762 1.533(8) . ?
C761 C763 1.542(8) . ?
C761 H76A 1.0000 . ?
C762 H76B 0.9800 . ?
C762 H76C 0.9800 . ?
C762 H76D 0.9800 . ?
C763 H76E 0.9800 . ?
C763 H76F 0.9800 . ?
C763 H76G 0.9800 . ?

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
C6 Ge1 N2 100.3(2) . . ?
C6 Ge1 N1 100.9(2) . . ?
N2 Ge1 N1 95.21(18) . . ?
C6 Ge1 Te1 118.16(15) . . ?
N2 Ge1 Te1 118.40(13) . . ?
N1 Ge1 Te1 119.66(12) . . ?
C8 Fe1 C14 122.96(19) . . ?
C8 Fe1 C13 159.3(2) . . ?
C14 Fe1 C13 40.38(10) . . ?
C8 Fe1 C9 40.99(9) . . ?
C14 Fe1 C9 107.0(2) . . ?
C13 Fe1 C9 123.0(2) . . ?
C8 Fe1 C12 40.99(9) . . ?
C14 Fe1 C12 159.8(2) . . ?
C13 Fe1 C12 158.4(2) . . ?
C9 Fe1 C12 68.81(14) . . ?
C8 Fe1 C15 107.41(17) . . ?
C14 Fe1 C15 40.33(10) . . ?
C13 Fe1 C15 67.76(15) . . ?
C9 Fe1 C15 122.0(2) . . ?
C12 Fe1 C15 123.90(19) . . ?
C8 Fe1 C17 158.5(2) . . ?
C14 Fe1 C17 67.74(15) . . ?
C13 Fe1 C17 40.27(10) . . ?
C9 Fe1 C17 159.6(2) . . ?
C12 Fe1 C17 123.0(2) . . ?
C15 Fe1 C17 67.62(15) . . ?
C8 Fe1 C16 122.58(19) . . ?
C14 Fe1 C16 67.68(15) . . ?
C13 Fe1 C16 67.65(15) . . ?
C9 Fe1 C16 158.0(2) . . ?
C12 Fe1 C16 108.41(19) . . ?
C15 Fe1 C16 40.20(10) . . ?
C17 Fe1 C16 40.17(10) . . ?
C8 Fe1 C10 68.67(14) . . ?
C14 Fe1 C10 122.1(2) . . ?
C13 Fe1 C10 107.70(18) . . ?
C9 Fe1 C10 40.70(9) . . ?
C12 Fe1 C10 68.46(13) . . ?
C15 Fe1 C10 157.7(2) . . ?
C17 Fe1 C10 124.0(2) . . ?
C16 Fe1 C10 160.3(2) . . ?
C8 Fe1 C11 68.67(14) . . ?
C14 Fe1 C11 157.9(2) . . ?
C13 Fe1 C11 122.68(19) . . ?
C9 Fe1 C11 68.47(13) . . ?
C12 Fe1 C11 40.67(9) . . ?
C15 Fe1 C11 160.4(2) . . ?
C17 Fe1 C11 108.58(18) . . ?
C16 Fe1 C11 124.5(2) . . ?
C10 Fe1 C11 40.51(9) . . ?
C2 N1 C21 119.6(5) . . ?
C2 N1 Ge1 117.4(4) . . ?
C21 N1 Ge1 122.0(3) . . ?
C4 N2 C31 119.8(5) . . ?
C4 N2 Ge1 117.9(4) . . ?
C31 N2 Ge1 122.1(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.9(5) . . ?
N1 C2 C1 119.5(5) . . ?
C3 C2 C1 118.6(5) . . ?
C4 C3 C2 128.9(5) . . ?
C4 C3 H3A 115.6 . . ?
C2 C3 H3A 115.6 . . ?
N2 C4 C3 121.9(5) . . ?
N2 C4 C5 119.7(5) . . ?
C3 C4 C5 118.3(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 Ge1 171.2(5) . . ?
C6 C7 C8 178.7(7) . . ?
C9 C8 C12 108.0 . . ?
C9 C8 C7 126.0(4) . . ?
C12 C8 C7 125.9(4) . . ?
C9 C8 Fe1 69.91(15) . . ?
C12 C8 Fe1 69.93(15) . . ?
C7 C8 Fe1 122.7(3) . . ?
C8 C9 C10 108.0 . . ?
C8 C9 Fe1 69.11(14) . . ?
C10 C9 Fe1 70.32(14) . . ?
C8 C9 H9A 126.0 . . ?
C10 C9 H9A 126.0 . . ?
Fe1 C9 H9A 126.0 . . ?
C11 C10 C9 108.0 . . ?
C11 C10 Fe1 69.77(15) . . ?
C9 C10 Fe1 68.98(14) . . ?
C11 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.0 . . ?
C12 C11 C10 108.0 . . ?
C12 C11 Fe1 68.99(14) . . ?
C10 C11 Fe1 69.72(15) . . ?
C12 C11 H11A 126.0 . . ?
C10 C11 H11A 126.0 . . ?
Fe1 C11 H11A 126.0 . . ?
C11 C12 C8 108.0 . . ?
C11 C12 Fe1 70.33(14) . . ?
C8 C12 Fe1 69.08(14) . . ?
C11 C12 H12A 126.0 . . ?
C8 C12 H12A 126.0 . . ?
Fe1 C12 H12A 126.0 . . ?
C17 C13 C14 108.0 . . ?
C17 C13 Fe1 70.16(18) . . ?
C14 C13 Fe1 69.74(16) . . ?
C17 C13 H13A 126.0 . . ?
C14 C13 H13A 126.0 . . ?
Fe1 C13 H13A 126.0 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Fe1 70.08(17) . . ?
C13 C14 Fe1 69.88(16) . . ?
C15 C14 H14A 126.0 . . ?
C13 C14 H14A 126.0 . . ?
Fe1 C14 H14A 126.0 . . ?
C16 C15 C14 108.0 . . ?
C16 C15 Fe1 70.12(18) . . ?
C14 C15 Fe1 69.59(18) . . ?
C16 C15 H15A 126.0 . . ?
C14 C15 H15A 126.0 . . ?
Fe1 C15 H15A 126.0 . . ?
C15 C16 C17 108.0 . . ?
C15 C16 Fe1 69.69(17) . . ?
C17 C16 Fe1 69.82(16) . . ?
C15 C16 H16A 126.0 . . ?
C17 C16 H16A 126.0 . . ?
Fe1 C16 H16A 126.0 . . ?
C13 C17 C16 108.0 . . ?
C13 C17 Fe1 69.57(18) . . ?
C16 C17 Fe1 70.01(16) . . ?
C13 C17 H17A 126.0 . . ?
C16 C17 H17A 126.0 . . ?
Fe1 C17 H17A 126.0 . . ?
C26 C21 C22 120.8(6) . . ?
C26 C21 N1 120.1(5) . . ?
C22 C21 N1 119.2(5) . . ?
C23 C22 C21 117.9(6) . . ?
C23 C22 C221 120.4(12) . . ?
C21 C22 C221 121.7(12) . . ?
C23 C22 C22A 120(3) . . ?
C21 C22 C22A 122(3) . . ?
C221 C22 C22A 6(2) . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C26 121.6(7) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C21 117.8(6) . . ?
C25 C26 C261 119.2(6) . . ?
C21 C26 C261 123.0(6) . . ?
C36 C31 C32 122.5(6) . . ?
C36 C31 N2 119.0(5) . . ?
C32 C31 N2 118.5(6) . . ?
C33 C32 C31 117.0(7) . . ?
C33 C32 C321 119.4(6) . . ?
C31 C32 C321 123.5(6) . . ?
C34 C33 C32 121.1(7) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C35 C34 C33 121.1(7) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 121.8(7) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C35 C36 C31 116.5(7) . . ?
C35 C36 C361 120.0(6) . . ?
C31 C36 C361 123.4(6) . . ?
C222 C221 C22 114.1(12) . . ?
C222 C221 C223 108.8(14) . . ?
C22 C221 C223 111.2(16) . . ?
C222 C221 H22A 107.5 . . ?
C22 C221 H22A 107.5 . . ?
C223 C221 H22A 107.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C22B C22A C22 113(3) . . ?
C22B C22A C22C 111(4) . . ?
C22 C22A C22C 108(3) . . ?
C22B C22A H22H 108.4 . . ?
C22 C22A H22H 108.4 . . ?
C22C C22A H22H 108.4 . . ?
C26 C261 C263 112.6(6) . . ?
C26 C261 C262 109.3(5) . . ?
C263 C261 C262 110.7(5) . . ?
C26 C261 H26A 108.0 . . ?
C263 C261 H26A 108.0 . . ?
C262 C261 H26A 108.0 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?
C323 C321 C32 112.6(5) . . ?
C323 C321 C322 108.6(5) . . ?
C32 C321 C322 112.5(6) . . ?
C323 C321 H32A 107.7 . . ?
C32 C321 H32A 107.7 . . ?
C322 C321 H32A 107.7 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32B C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C36 C361 C362 112.0(6) . . ?
C36 C361 C363 110.8(5) . . ?
C362 C361 C363 110.2(5) . . ?
C36 C361 H36A 107.9 . . ?
C362 C361 H36A 107.9 . . ?
C363 C361 H36A 107.9 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C362 H36D 109.5 . . ?
H36B C362 H36D 109.5 . . ?
H36C C362 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C46 Ge2 N3 100.7(2) . . ?
C46 Ge2 N4 100.2(2) . . ?
N3 Ge2 N4 95.33(18) . . ?
C46 Ge2 Te2 118.40(15) . . ?
N3 Ge2 Te2 118.09(13) . . ?
N4 Ge2 Te2 119.84(13) . . ?
C55 Fe2 C56 41.3(3) . . ?
C55 Fe2 C53A 53.6(9) . . ?
C56 Fe2 C53A 63.4(10) . . ?
C55 Fe2 C48 124.0(4) . . ?
C56 Fe2 C48 160.2(5) . . ?
C53A Fe2 C48 122.5(9) . . ?
C55 Fe2 C49 157.2(3) . . ?
C56 Fe2 C49 157.7(5) . . ?
C53A Fe2 C49 114.8(11) . . ?
C48 Fe2 C49 41.09(9) . . ?
C55 Fe2 C52 111.7(6) . . ?
C56 Fe2 C52 124.2(4) . . ?
C53A Fe2 C52 152.0(12) . . ?
C48 Fe2 C52 40.96(9) . . ?
C49 Fe2 C52 68.84(14) . . ?
C55 Fe2 C54 40.9(2) . . ?
C56 Fe2 C54 68.8(3) . . ?
C53A Fe2 C54 24.3(9) . . ?
C48 Fe2 C54 108.8(4) . . ?
C49 Fe2 C54 119.6(4) . . ?
C52 Fe2 C54 128.2(6) . . ?
C55 Fe2 C57A 54.1(10) . . ?
C56 Fe2 C57A 30.7(11) . . ?
C53A Fe2 C57A 41.1(6) . . ?
C48 Fe2 C57A 163.1(9) . . ?
C49 Fe2 C57A 133.2(12) . . ?
C52 Fe2 C57A 154.7(10) . . ?
C54 Fe2 C57A 57.7(10) . . ?
C55 Fe2 C57 68.7(3) . . ?
C56 Fe2 C57 40.8(2) . . ?
C53A Fe2 C57 47.2(10) . . ?
C48 Fe2 C57 158.1(4) . . ?
C49 Fe2 C57 120.1(5) . . ?
C52 Fe2 C57 157.3(3) . . ?
C54 Fe2 C57 68.0(3) . . ?
C57A Fe2 C57 14.6(10) . . ?
C55 Fe2 C50 162.0(4) . . ?
C56 Fe2 C50 122.6(4) . . ?
C53A Fe2 C50 133.8(13) . . ?
C48 Fe2 C50 68.76(14) . . ?
C49 Fe2 C50 40.78(10) . . ?
C52 Fe2 C50 68.42(14) . . ?
C54 Fe2 C50 153.3(6) . . ?
C57A Fe2 C50 117.9(12) . . ?
C57 Fe2 C50 103.9(5) . . ?
C55 Fe2 C51 127.8(5) . . ?
C56 Fe2 C51 108.5(3) . . ?
C53A Fe2 C51 167.1(11) . . ?
C48 Fe2 C51 68.62(14) . . ?
C49 Fe2 C51 68.50(14) . . ?
C52 Fe2 C51 40.59(9) . . ?
C54 Fe2 C51 165.5(7) . . ?
C57A Fe2 C51 127.1(10) . . ?
C57 Fe2 C51 120.0(4) . . ?
C50 Fe2 C51 40.48(9) . . ?
C55 Fe2 C53 68.3(3) . . ?
C56 Fe2 C53 68.2(3) . . ?
C53A Fe2 C53 16.5(10) . . ?
C48 Fe2 C53 123.4(3) . . ?
C49 Fe2 C53 104.1(5) . . ?
C52 Fe2 C53 162.5(3) . . ?
C54 Fe2 C53 40.2(2) . . ?
C57A Fe2 C53 39.8(11) . . ?
C57 Fe2 C53 40.1(2) . . ?
C50 Fe2 C53 117.4(6) . . ?
C51 Fe2 C53 153.4(6) . . ?
C44 N3 C71 119.9(5) . . ?
C44 N3 Ge2 117.5(4) . . ?
C71 N3 Ge2 121.8(3) . . ?
C42 N4 C61 119.5(5) . . ?
C42 N4 Ge2 117.5(4) . . ?
C61 N4 Ge2 122.8(3) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C43 123.0(5) . . ?
N4 C42 C41 118.7(5) . . ?
C43 C42 C41 118.2(5) . . ?
C42 C43 C44 127.1(5) . . ?
C42 C43 H43A 116.4 . . ?
C44 C43 H43A 116.4 . . ?
N3 C44 C43 122.7(5) . . ?
N3 C44 C45 119.8(5) . . ?
C43 C44 C45 117.5(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Ge2 173.4(5) . . ?
C46 C47 C48 178.5(6) . . ?
C52 C48 C49 108.0 . . ?
C52 C48 C47 126.3(4) . . ?
C49 C48 C47 125.7(4) . . ?
C52 C48 Fe2 70.22(17) . . ?
C49 C48 Fe2 69.71(17) . . ?
C47 C48 Fe2 123.7(3) . . ?
C50 C49 C48 108.0 . . ?
C50 C49 Fe2 70.46(15) . . ?
C48 C49 Fe2 69.20(15) . . ?
C50 C49 H49A 126.0 . . ?
C48 C49 H49A 126.0 . . ?
Fe2 C49 H49A 126.0 . . ?
C49 C50 C51 108.0 . . ?
C49 C50 Fe2 68.77(15) . . ?
C51 C50 Fe2 70.03(17) . . ?
C49 C50 H50A 126.0 . . ?
C51 C50 H50A 126.0 . . ?
Fe2 C50 H50A 126.0 . . ?
C52 C51 C50 108.0 . . ?
C52 C51 Fe2 69.03(15) . . ?
C50 C51 Fe2 69.48(17) . . ?
C52 C51 H51A 126.0 . . ?
C50 C51 H51A 126.0 . . ?
Fe2 C51 H51A 126.0 . . ?
C48 C52 C51 108.0 . . ?
C48 C52 Fe2 68.82(16) . . ?
C51 C52 Fe2 70.39(15) . . ?
C48 C52 H52A 126.0 . . ?
C51 C52 H52A 126.0 . . ?
Fe2 C52 H52A 126.0 . . ?
C57 C53 C54 108.0 . . ?
C57 C53 Fe2 69.1(4) . . ?
C54 C53 Fe2 68.8(4) . . ?
C57 C53 H53A 126.0 . . ?
C54 C53 H53A 126.0 . . ?
Fe2 C53 H53A 126.0 . . ?
C55 C54 C53 108.0 . . ?
C55 C54 Fe2 68.0(5) . . ?
C53 C54 Fe2 71.0(4) . . ?
C55 C54 H54A 126.0 . . ?
C53 C54 H54A 126.0 . . ?
Fe2 C54 H54A 126.0 . . ?
C54 C55 C56 108.0 . . ?
C54 C55 Fe2 71.1(4) . . ?
C56 C55 Fe2 69.5(4) . . ?
C54 C55 H55A 126.0 . . ?
C56 C55 H55A 126.0 . . ?
Fe2 C55 H55A 126.0 . . ?
C57 C56 C55 108.0 . . ?
C57 C56 Fe2 71.2(4) . . ?
C55 C56 Fe2 69.2(4) . . ?
C57 C56 H56A 126.0 . . ?
C55 C56 H56A 126.0 . . ?
Fe2 C56 H56A 126.0 . . ?
C56 C57 C53 108.0 . . ?
C56 C57 Fe2 68.0(5) . . ?
C53 C57 Fe2 70.8(4) . . ?
C56 C57 H57A 126.0 . . ?
C53 C57 H57A 126.0 . . ?
Fe2 C57 H57A 126.0 . . ?
C57A C53A C54A 108.0 . . ?
C57A C53A Fe2 71.7(13) . . ?
C54A C53A Fe2 72.5(12) . . ?
C57A C53A H53B 125.9 . . ?
C54A C53A H53B 125.9 . . ?
Fe2 C53A H53B 125.9 . . ?
C55A C54A C53A 108.0 . . ?
C55A C54A Fe2 74.4(13) . . ?
C53A C54A Fe2 66.6(12) . . ?
C55A C54A H54B 126.0 . . ?
C53A C54A H54B 126.0 . . ?
Fe2 C54A H54B 126.0 . . ?
C54A C55A C56A 108.0 . . ?
C54A C55A Fe2 66.6(12) . . ?
C56A C55A Fe2 70.5(12) . . ?
C54A C55A H55B 126.0 . . ?
C56A C55A H55B 126.0 . . ?
Fe2 C55A H55B 126.0 . . ?
C57A C56A C55A 108.0 . . ?
C57A C56A Fe2 66.2(11) . . ?
C55A C56A Fe2 71.3(11) . . ?
C57A C56A H56B 126.0 . . ?
C55A C56A H56B 126.0 . . ?
Fe2 C56A H56B 126.0 . . ?
C56A C57A C53A 108.0 . . ?
C56A C57A Fe2 74.6(13) . . ?
C53A C57A Fe2 67.2(12) . . ?
C56A C57A H57B 126.0 . . ?
C53A C57A H57B 126.0 . . ?
Fe2 C57A H57B 126.0 . . ?
C62 C61 C66 121.4(5) . . ?
C62 C61 N4 119.5(5) . . ?
C66 C61 N4 119.1(5) . . ?
C63 C62 C61 117.9(6) . . ?
C63 C62 C621 118.9(5) . . ?
C61 C62 C621 123.2(5) . . ?
C64 C63 C62 121.5(6) . . ?
C64 C63 H63A 119.3 . . ?
C62 C63 H63A 119.3 . . ?
C65 C64 C63 120.4(6) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C64 C65 C66 120.7(6) . . ?
C64 C65 H65A 119.7 . . ?
C66 C65 H65A 119.7 . . ?
C65 C66 C61 118.1(5) . . ?
C65 C66 C661 119.1(6) . . ?
C61 C66 C661 122.8(5) . . ?
C76 C71 C72 122.4(6) . . ?
C76 C71 N3 119.5(5) . . ?
C72 C71 N3 118.1(5) . . ?
C73 C72 C71 117.4(6) . . ?
C73 C72 C721 118.9(5) . . ?
C71 C72 C721 123.7(6) . . ?
C74 C73 C72 121.1(6) . . ?
C74 C73 H73A 119.5 . . ?
C72 C73 H73A 119.5 . . ?
C73 C74 C75 120.5(6) . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 H74A 119.7 . . ?
C74 C75 C76 121.1(6) . . ?
C74 C75 H75A 119.4 . . ?
C76 C75 H75A 119.4 . . ?
C75 C76 C71 117.4(6) . . ?
C75 C76 C761 119.7(6) . . ?
C71 C76 C761 122.9(6) . . ?
C623 C621 C62 110.4(5) . . ?
C623 C621 C622 109.9(5) . . ?
C62 C621 C622 112.5(5) . . ?
C623 C621 H62A 107.9 . . ?
C62 C621 H62A 107.9 . . ?
C622 C621 H62A 107.9 . . ?
C621 C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C622 H62D 109.5 . . ?
H62B C622 H62D 109.5 . . ?
H62C C622 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C621 C623 H62G 109.5 . . ?
H62E C623 H62G 109.5 . . ?
H62F C623 H62G 109.5 . . ?
C66 C661 C662 112.7(5) . . ?
C66 C661 C663 110.4(5) . . ?
C662 C661 C663 109.9(6) . . ?
C66 C661 H66A 107.9 . . ?
C662 C661 H66A 107.9 . . ?
C663 C661 H66A 107.9 . . ?
C661 C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C662 H66D 109.5 . . ?
H66B C662 H66D 109.5 . . ?
H66C C662 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
C661 C663 H66G 109.5 . . ?
H66E C663 H66G 109.5 . . ?
H66F C663 H66G 109.5 . . ?
C72 C721 C722 112.3(5) . . ?
C72 C721 C723 112.2(5) . . ?
C722 C721 C723 109.7(5) . . ?
C72 C721 H72A 107.5 . . ?
C722 C721 H72A 107.5 . . ?
C723 C721 H72A 107.5 . . ?
C721 C722 H72B 109.5 . . ?
C721 C722 H72C 109.5 . . ?
H72B C722 H72C 109.5 . . ?
C721 C722 H72D 109.5 . . ?
H72B C722 H72D 109.5 . . ?
H72C C722 H72D 109.5 . . ?
C721 C723 H72E 109.5 . . ?
C721 C723 H72F 109.5 . . ?
H72E C723 H72F 109.5 . . ?
C721 C723 H72G 109.5 . . ?
H72E C723 H72G 109.5 . . ?
H72F C723 H72G 109.5 . . ?
C76 C761 C762 112.7(6) . . ?
C76 C761 C763 109.4(5) . . ?
C762 C761 C763 110.4(5) . . ?
C76 C761 H76A 108.1 . . ?
C762 C761 H76A 108.1 . . ?
C763 C761 H76A 108.1 . . ?
C761 C762 H76B 109.5 . . ?
C761 C762 H76C 109.5 . . ?
H76B C762 H76C 109.5 . . ?
C761 C762 H76D 109.5 . . ?
H76B C762 H76D 109.5 . . ?
H76C C762 H76D 109.5 . . ?
C761 C763 H76E 109.5 . . ?
C761 C763 H76F 109.5 . . ?
H76E C763 H76F 109.5 . . ?
C761 C763 H76G 109.5 . . ?
H76E C763 H76G 109.5 . . ?
H76F C763 H76G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 982313'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H53 Ge N2 Te'
_chemical_formula_weight         762.03

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   12.9507(8)
_cell_length_b                   18.5924(10)
_cell_length_c                   17.3739(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.030(5)
_cell_angle_gamma                90.00
_cell_volume                     4091.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2171
_cell_measurement_theta_min      3.3200
_cell_measurement_theta_max      23.0550

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17544
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8008
_reflns_number_gt                5247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0534P)²+5.1466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8008
_refine_ls_number_parameters     436
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.56231(4) 0.24480(3) 0.69336(3) 0.02270(15) Uani 1 1 d . . .
Te1 Te 0.72173(3) 0.24346(2) 0.79436(2) 0.03446(14) Uani 1 1 d . . .
N1 N 0.5508(3) 0.3126(2) 0.6081(2) 0.0244(10) Uani 1 1 d . . .
N2 N 0.5307(3) 0.1607(2) 0.6285(2) 0.0225(9) Uani 1 1 d . . .
C1 C 0.4551(5) 0.3587(3) 0.4801(3) 0.0416(16) Uani 1 1 d . . .
H1A H 0.4257 0.4000 0.5033 0.062 Uiso 1 1 calc R . .
H1B H 0.4030 0.3406 0.4351 0.062 Uiso 1 1 calc R . .
H1C H 0.5190 0.3735 0.4625 0.062 Uiso 1 1 calc R . .
C2 C 0.4824(4) 0.3000(3) 0.5409(3) 0.0277(12) Uani 1 1 d . . .
C3 C 0.4346(5) 0.2324(3) 0.5231(3) 0.0339(14) Uani 1 1 d . . .
H3A H 0.3742 0.2316 0.4813 0.041 Uiso 1 1 calc R . .
C4 C 0.4642(4) 0.1666(3) 0.5588(3) 0.0290(13) Uani 1 1 d . . .
C5 C 0.4181(5) 0.0996(3) 0.5160(3) 0.0419(16) Uani 1 1 d . . .
H5A H 0.3885 0.0690 0.5519 0.063 Uiso 1 1 calc R . .
H5B H 0.4737 0.0733 0.4973 0.063 Uiso 1 1 calc R . .
H5C H 0.3623 0.1130 0.4710 0.063 Uiso 1 1 calc R . .
C11 C 0.6081(4) 0.3813(3) 0.6187(3) 0.0257(12) Uani 1 1 d . . .
C12 C 0.5616(4) 0.4402(3) 0.6487(3) 0.0276(12) Uani 1 1 d . . .
C13 C 0.6166(5) 0.5052(3) 0.6558(3) 0.0343(14) Uani 1 1 d . . .
H13A H 0.5879 0.5456 0.6775 0.041 Uiso 1 1 calc R . .
C14 C 0.7105(5) 0.5124(3) 0.6326(3) 0.0364(14) Uani 1 1 d . . .
H14A H 0.7457 0.5575 0.6371 0.044 Uiso 1 1 calc R . .
C15 C 0.7541(5) 0.4531(3) 0.6024(3) 0.0339(14) Uani 1 1 d . . .
H15A H 0.8195 0.4580 0.5863 0.041 Uiso 1 1 calc R . .
C16 C 0.7033(5) 0.3864(3) 0.5953(3) 0.0328(13) Uani 1 1 d . . .
C31 C 0.4287(5) 0.2578(3) 0.7222(3) 0.0304(12) Uani 1 1 d . . .
C21 C 0.5732(5) 0.0894(3) 0.6550(3) 0.0300(13) Uani 1 1 d . . .
C22 C 0.6657(4) 0.0664(3) 0.6356(3) 0.0293(13) Uani 1 1 d . . .
C23 C 0.6997(5) -0.0038(3) 0.6575(3) 0.0386(15) Uani 1 1 d . . .
H23A H 0.7625 -0.0212 0.6438 0.046 Uiso 1 1 calc R . .
C24 C 0.6458(5) -0.0477(3) 0.6977(3) 0.0419(16) Uani 1 1 d . . .
H24A H 0.6700 -0.0952 0.7110 0.050 Uiso 1 1 calc R . .
C25 C 0.5557(5) -0.0226(3) 0.7190(3) 0.0402(15) Uani 1 1 d . . .
H25A H 0.5196 -0.0526 0.7489 0.048 Uiso 1 1 calc R . .
C26 C 0.5157(5) 0.0469(3) 0.6973(3) 0.0340(14) Uani 1 1 d . . .
C32 C 0.3458(5) 0.2591(3) 0.7431(3) 0.0331(13) Uani 1 1 d . . .
C33 C 0.2451(4) 0.2574(3) 0.7651(3) 0.0320(13) Uani 1 1 d . . .
C34 C 0.1784(5) 0.1988(4) 0.7438(4) 0.0495(17) Uani 1 1 d . . .
H34A H 0.1999 0.1595 0.7160 0.059 Uiso 1 1 calc R . .
C35 C 0.0790(6) 0.1987(4) 0.7639(4) 0.060(2) Uani 1 1 d . . .
H35A H 0.0329 0.1590 0.7491 0.071 Uiso 1 1 calc R . .
C36 C 0.0470(6) 0.2552(5) 0.8047(5) 0.064(2) Uani 1 1 d . . .
H36A H -0.0201 0.2542 0.8188 0.076 Uiso 1 1 calc R . .
C37 C 0.1127(6) 0.3124(4) 0.8248(4) 0.0570(19) Uani 1 1 d . . .
H37A H 0.0905 0.3518 0.8521 0.068 Uiso 1 1 calc R . .
C38 C 0.2122(5) 0.3141(3) 0.8057(4) 0.0461(16) Uani 1 1 d . . .
H38A H 0.2574 0.3541 0.8207 0.055 Uiso 1 1 calc R . .
C121 C 0.4570(5) 0.4360(3) 0.6740(3) 0.0360(14) Uani 1 1 d . . .
H12A H 0.4240 0.3884 0.6566 0.043 Uiso 1 1 calc R . .
C122 C 0.4729(5) 0.4403(3) 0.7639(4) 0.0464(17) Uani 1 1 d . . .
H12B H 0.5219 0.4025 0.7879 0.070 Uiso 1 1 calc R . .
H12C H 0.4049 0.4338 0.7793 0.070 Uiso 1 1 calc R . .
H12D H 0.5021 0.4875 0.7819 0.070 Uiso 1 1 calc R . .
C123 C 0.3806(5) 0.4959(3) 0.6354(4) 0.0545(19) Uani 1 1 d . . .
H12E H 0.3711 0.4929 0.5781 0.082 Uiso 1 1 calc R . .
H12F H 0.4101 0.5430 0.6534 0.082 Uiso 1 1 calc R . .
H12G H 0.3122 0.4897 0.6503 0.082 Uiso 1 1 calc R . .
C161 C 0.7591(5) 0.3236(3) 0.5640(4) 0.0468(17) Uani 1 1 d . . .
H16A H 0.7181 0.2789 0.5691 0.056 Uiso 1 1 calc R . .
C162 C 0.8690(6) 0.3126(4) 0.6101(4) 0.065(2) Uani 1 1 d . . .
H16B H 0.8674 0.3057 0.6658 0.098 Uiso 1 1 calc R . .
H16C H 0.9119 0.3549 0.6044 0.098 Uiso 1 1 calc R . .
H16D H 0.8997 0.2700 0.5904 0.098 Uiso 1 1 calc R . .
C163 C 0.7610(6) 0.3335(4) 0.4750(4) 0.070(2) Uani 1 1 d . . .
H16E H 0.7970 0.2925 0.4569 0.104 Uiso 1 1 calc R . .
H16F H 0.7987 0.3780 0.4680 0.104 Uiso 1 1 calc R . .
H16G H 0.6884 0.3363 0.4444 0.104 Uiso 1 1 calc R . .
C221 C 0.7294(5) 0.1122(3) 0.5904(4) 0.0428(16) Uani 1 1 d . . .
H22A H 0.7015 0.1624 0.5890 0.051 Uiso 1 1 calc R . .
C222 C 0.7183(7) 0.0871(5) 0.5073(4) 0.093(3) Uani 1 1 d . . .
H22B H 0.6439 0.0896 0.4804 0.140 Uiso 1 1 calc R . .
H22C H 0.7431 0.0373 0.5070 0.140 Uiso 1 1 calc R . .
H22D H 0.7605 0.1179 0.4800 0.140 Uiso 1 1 calc R . .
C223 C 0.8448(6) 0.1146(4) 0.6278(4) 0.066(2) Uani 1 1 d . . .
H22E H 0.8536 0.1300 0.6827 0.099 Uiso 1 1 calc R . .
H22F H 0.8805 0.1488 0.5991 0.099 Uiso 1 1 calc R . .
H22G H 0.8756 0.0667 0.6258 0.099 Uiso 1 1 calc R . .
C261 C 0.4183(5) 0.0717(3) 0.7257(3) 0.0397(15) Uani 1 1 d . . .
H26A H 0.3936 0.1173 0.6973 0.048 Uiso 1 1 calc R . .
C262 C 0.4448(6) 0.0888(4) 0.8138(4) 0.056(2) Uani 1 1 d . . .
H26B H 0.4998 0.1259 0.8242 0.085 Uiso 1 1 calc R . .
H26C H 0.4702 0.0452 0.8434 0.085 Uiso 1 1 calc R . .
H26D H 0.3813 0.1064 0.8302 0.085 Uiso 1 1 calc R . .
C263 C 0.3260(6) 0.0169(3) 0.7069(4) 0.0574(19) Uani 1 1 d . . .
H26E H 0.3153 0.0023 0.6516 0.086 Uiso 1 1 calc R . .
H26F H 0.2614 0.0393 0.7165 0.086 Uiso 1 1 calc R . .
H26G H 0.3431 -0.0254 0.7407 0.086 Uiso 1 1 calc R . .
C41 C 0.1126(10) 0.4223(7) 0.5359(7) 0.044(3) Uani 0.50 1 d PD . .
H41A H 0.1592 0.4555 0.5706 0.066 Uiso 0.50 1 calc PR . .
H41B H 0.0400 0.4284 0.5430 0.066 Uiso 0.50 1 calc PR . .
H41C H 0.1155 0.4324 0.4810 0.066 Uiso 0.50 1 calc PR . .
C42 C 0.1464(10) 0.3490(8) 0.5550(8) 0.061(4) Uani 0.50 1 d PD . .
H42A H 0.1389 0.3399 0.6097 0.073 Uiso 0.50 1 calc PR . .
H42B H 0.2228 0.3467 0.5551 0.073 Uiso 0.50 1 calc PR . .
C43 C 0.0966(10) 0.2896(8) 0.5075(8) 0.060(4) Uani 0.50 1 d PD . .
H43A H 0.0198 0.2943 0.5049 0.072 Uiso 0.50 1 calc PR . .
H43B H 0.1075 0.2982 0.4535 0.072 Uiso 0.50 1 calc PR . .
C44 C 0.1215(13) 0.2182(8) 0.5244(7) 0.059(4) Uani 0.50 1 d PD . .
H44A H 0.1180 0.2086 0.5798 0.071 Uiso 0.50 1 calc PR . .
H44B H 0.1951 0.2095 0.5189 0.071 Uiso 0.50 1 calc PR . .
C45 C 0.0434(15) 0.1618(9) 0.4676(10) 0.088(7) Uani 0.50 1 d PD . .
H45A H -0.0306 0.1705 0.4718 0.106 Uiso 0.50 1 calc PR . .
H45B H 0.0485 0.1695 0.4121 0.106 Uiso 0.50 1 calc PR . .
C46 C 0.0703(16) 0.0942(10) 0.4885(11) 0.097(7) Uani 0.50 1 d PD . .
H46A H 0.0123 0.0709 0.5073 0.145 Uiso 0.50 1 calc PR . .
H46B H 0.1338 0.0942 0.5306 0.145 Uiso 0.50 1 calc PR . .
H46C H 0.0845 0.0678 0.4430 0.145 Uiso 0.50 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C31 1.914(6) . ?
Ge1 N2 1.921(4) . ?
Ge1 N1 1.928(4) . ?
Ge1 Te1 2.4151(6) . ?
N1 C2 1.331(6) . ?
N1 C11 1.470(6) . ?
N2 C4 1.335(6) . ?
N2 C21 1.471(6) . ?
C1 C2 1.508(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.407(7) . ?
C3 C4 1.389(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.509(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C16 1.379(8) . ?
C11 C12 1.402(7) . ?
C12 C13 1.395(7) . ?
C12 C121 1.510(8) . ?
C13 C14 1.365(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.397(7) . ?
C15 H15A 0.9500 . ?
C16 C161 1.532(8) . ?
C31 C32 1.204(8) . ?
C21 C22 1.379(8) . ?
C21 C26 1.396(8) . ?
C22 C23 1.405(7) . ?
C22 C221 1.514(8) . ?
C23 C24 1.358(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.413(8) . ?
C25 H25A 0.9500 . ?
C26 C261 1.519(8) . ?
C32 C33 1.433(8) . ?
C33 C38 1.384(8) . ?
C33 C34 1.391(8) . ?
C34 C35 1.403(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.378(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.362(10) . ?
C36 H36A 0.9500 . ?
C37 C38 1.396(9) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C121 C122 1.534(8) . ?
C121 C123 1.547(8) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C162 1.495(9) . ?
C161 C163 1.562(9) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C222 1.496(9) . ?
C221 C223 1.501(9) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C262 1.530(8) . ?
C261 C263 1.553(8) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C41 C42 1.449(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.447(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.38(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.64(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.33(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
C31 Ge1 N2 99.3(2) . . ?
C31 Ge1 N1 100.9(2) . . ?
N2 Ge1 N1 96.22(17) . . ?
C31 Ge1 Te1 119.59(16) . . ?
N2 Ge1 Te1 117.61(13) . . ?
N1 Ge1 Te1 118.85(13) . . ?
C2 N1 C11 119.3(4) . . ?
C2 N1 Ge1 119.3(3) . . ?
C11 N1 Ge1 121.1(3) . . ?
C4 N2 C21 119.1(4) . . ?
C4 N2 Ge1 118.9(3) . . ?
C21 N2 Ge1 121.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.1(5) . . ?
N1 C2 C1 120.2(5) . . ?
C3 C2 C1 117.7(5) . . ?
C4 C3 C2 128.4(5) . . ?
C4 C3 H3A 115.8 . . ?
C2 C3 H3A 115.8 . . ?
N2 C4 C3 122.9(5) . . ?
N2 C4 C5 119.5(5) . . ?
C3 C4 C5 117.6(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 122.5(5) . . ?
C16 C11 N1 118.8(5) . . ?
C12 C11 N1 118.7(5) . . ?
C13 C12 C11 117.3(5) . . ?
C13 C12 C121 119.5(5) . . ?
C11 C12 C121 123.3(5) . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C11 C16 C15 117.9(5) . . ?
C11 C16 C161 124.7(5) . . ?
C15 C16 C161 117.4(5) . . ?
C32 C31 Ge1 173.5(5) . . ?
C22 C21 C26 122.6(5) . . ?
C22 C21 N2 119.4(5) . . ?
C26 C21 N2 118.0(5) . . ?
C21 C22 C23 117.5(5) . . ?
C21 C22 C221 123.1(5) . . ?
C23 C22 C221 119.3(5) . . ?
C24 C23 C22 122.1(6) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C21 C26 C25 116.9(6) . . ?
C21 C26 C261 124.7(5) . . ?
C25 C26 C261 118.2(5) . . ?
C31 C32 C33 176.8(6) . . ?
C38 C33 C34 119.4(6) . . ?
C38 C33 C32 120.9(5) . . ?
C34 C33 C32 119.7(5) . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C36 C35 C34 121.1(7) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C37 C36 C35 119.2(7) . . ?
C37 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C36 C37 C38 121.0(7) . . ?
C36 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C33 C38 C37 120.1(6) . . ?
C33 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C12 C121 C122 110.7(5) . . ?
C12 C121 C123 111.6(5) . . ?
C122 C121 C123 109.9(5) . . ?
C12 C121 H12A 108.2 . . ?
C122 C121 H12A 108.2 . . ?
C123 C121 H12A 108.2 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C162 C161 C16 112.4(6) . . ?
C162 C161 C163 109.7(6) . . ?
C16 C161 C163 111.5(5) . . ?
C162 C161 H16A 107.7 . . ?
C16 C161 H16A 107.7 . . ?
C163 C161 H16A 107.7 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C222 C221 C223 108.3(6) . . ?
C222 C221 C22 111.8(5) . . ?
C223 C221 C22 113.2(5) . . ?
C222 C221 H22A 107.8 . . ?
C223 C221 H22A 107.8 . . ?
C22 C221 H22A 107.8 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C26 C261 C262 111.1(5) . . ?
C26 C261 C263 112.8(5) . . ?
C262 C261 C263 110.4(5) . . ?
C26 C261 H26A 107.4 . . ?
C262 C261 H26A 107.4 . . ?
C263 C261 H26A 107.4 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 120.6(12) . . ?
C41 C42 H42A 107.2 . . ?
C43 C42 H42A 107.2 . . ?
C41 C42 H42B 107.2 . . ?
C43 C42 H42B 107.2 . . ?
H42A C42 H42B 106.8 . . ?
C44 C43 C42 123.6(14) . . ?
C44 C43 H43A 106.4 . . ?
C42 C43 H43A 106.4 . . ?
C44 C43 H43B 106.4 . . ?
C42 C43 H43B 106.4 . . ?
H43A C43 H43B 106.5 . . ?
C43 C44 C45 113.5(13) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 110.2(18) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 982314'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 Cl2 Ge2 N2 Te'
_chemical_formula_weight         826.41

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'
Cl Cl 0.1484 0.1585 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   9.7181(7)
_cell_length_b                   18.7331(13)
_cell_length_c                   19.6618(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.562(6)
_cell_angle_gamma                90.00
_cell_volume                     3579.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    970
_cell_measurement_theta_min      3.1230
_cell_measurement_theta_max      21.9140

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14585
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1758
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7008
_reflns_number_gt                3988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0114P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7008
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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 -0.12327(9) 0.20733(5) 0.10167(4) 0.0133(2) Uani 1 1 d . . .
Te1 Te 0.09470(6) 0.19986(3) 0.03933(3) 0.02865(18) Uani 1 1 d . . .
Ge2 Ge 0.05329(11) 0.32681(6) -0.02811(5) 0.0372(3) Uani 1 1 d . . .
Cl1 Cl 0.2768(3) 0.33235(18) -0.05941(14) 0.0687(10) Uani 1 1 d . . .
Cl2 Cl -0.0292(3) 0.27895(17) -0.12872(10) 0.0556(9) Uani 1 1 d . . .
N1 N -0.1336(7) 0.1352(4) 0.1689(3) 0.0160(16) Uani 1 1 d . . .
N2 N -0.1456(6) 0.2879(3) 0.1601(3) 0.0146(15) Uani 1 1 d . . .
C1 C -0.2620(9) 0.0861(5) 0.2664(4) 0.033(3) Uani 1 1 d . . .
H1A H -0.2147 0.0423 0.2528 0.049 Uiso 1 1 calc R . .
H1B H -0.3617 0.0793 0.2619 0.049 Uiso 1 1 calc R . .
H1C H -0.2387 0.0973 0.3138 0.049 Uiso 1 1 calc R . .
C2 C -0.2179(9) 0.1463(5) 0.2216(4) 0.019(2) Uani 1 1 d . . .
C3 C -0.2670(9) 0.2134(5) 0.2390(4) 0.025(2) Uani 1 1 d . . .
H3A H -0.3392 0.2143 0.2712 0.030 Uiso 1 1 calc R . .
C4 C -0.2228(9) 0.2804(4) 0.2146(4) 0.022(2) Uani 1 1 d . . .
C5 C -0.2671(10) 0.3460(5) 0.2556(4) 0.036(3) Uani 1 1 d . . .
H5A H -0.1923 0.3811 0.2564 0.055 Uiso 1 1 calc R . .
H5B H -0.2884 0.3316 0.3022 0.055 Uiso 1 1 calc R . .
H5C H -0.3490 0.3673 0.2343 0.055 Uiso 1 1 calc R . .
C6 C -0.2887(8) 0.2034(5) 0.0486(4) 0.0198(19) Uani 1 1 d . . .
C7 C -0.2927(9) 0.1992(5) -0.0205(4) 0.026(2) Uani 1 1 d . . .
H7A H -0.2140 0.1985 -0.0488 0.031 Uiso 1 1 calc R . .
C8 C -0.4364(9) 0.1961(6) -0.0454(4) 0.041(3) Uani 1 1 d . . .
H8A H -0.4687 0.1959 -0.0912 0.049 Uiso 1 1 calc R . .
C9 C -0.5147(9) 0.1933(6) 0.0148(5) 0.053(3) Uani 1 1 d . . .
H9A H -0.6119 0.1880 0.0157 0.063 Uiso 1 1 calc R . .
C10 C -0.4327(9) 0.1992(5) 0.0723(4) 0.033(2) Uani 1 1 d . . .
H10A H -0.4451 0.1572 0.1021 0.039 Uiso 1 1 calc R . .
H10B H -0.4570 0.2427 0.0981 0.039 Uiso 1 1 calc R . .
C11 C -0.0631(8) 0.0665(4) 0.1632(3) 0.0154(19) Uani 1 1 d . . .
C12 C -0.1241(9) 0.0130(5) 0.1239(4) 0.021(2) Uani 1 1 d . . .
C13 C -0.0559(10) -0.0521(4) 0.1217(4) 0.027(2) Uani 1 1 d . . .
H13A H -0.0949 -0.0899 0.0957 0.032 Uiso 1 1 calc R . .
C14 C 0.0644(10) -0.0637(5) 0.1554(4) 0.031(2) Uani 1 1 d . . .
H14A H 0.1078 -0.1090 0.1535 0.037 Uiso 1 1 calc R . .
C15 C 0.1227(9) -0.0093(5) 0.1922(4) 0.027(2) Uani 1 1 d . . .
H15A H 0.2073 -0.0175 0.2154 0.032 Uiso 1 1 calc R . .
C16 C 0.0618(9) 0.0575(5) 0.1965(4) 0.021(2) Uani 1 1 d . . .
C21 C -0.0884(8) 0.3571(4) 0.1412(3) 0.0145(18) Uiso 1 1 d . . .
C22 C -0.1714(9) 0.4066(4) 0.1046(4) 0.019(2) Uani 1 1 d . . .
C23 C -0.1115(10) 0.4724(5) 0.0873(4) 0.026(2) Uani 1 1 d . . .
H23A H -0.1643 0.5069 0.0631 0.032 Uiso 1 1 calc R . .
C24 C 0.0240(11) 0.4875(5) 0.1052(4) 0.038(3) Uani 1 1 d . . .
H24A H 0.0625 0.5325 0.0937 0.046 Uiso 1 1 calc R . .
C25 C 0.1031(10) 0.4380(5) 0.1394(4) 0.033(2) Uani 1 1 d . . .
H25A H 0.1961 0.4490 0.1505 0.040 Uiso 1 1 calc R . .
C26 C 0.0489(9) 0.3721(4) 0.1581(4) 0.019(2) Uani 1 1 d . . .
C121 C -0.2599(9) 0.0215(5) 0.0845(4) 0.026(2) Uani 1 1 d . . .
H12A H -0.2955 0.0706 0.0940 0.031 Uiso 1 1 calc R . .
C122 C -0.3678(10) -0.0308(6) 0.1072(5) 0.064(4) Uani 1 1 d . . .
H12B H -0.3869 -0.0232 0.1555 0.096 Uiso 1 1 calc R . .
H12C H -0.3342 -0.0796 0.1005 0.096 Uiso 1 1 calc R . .
H12D H -0.4523 -0.0236 0.0805 0.096 Uiso 1 1 calc R . .
C123 C -0.2340(11) 0.0167(5) 0.0081(4) 0.055(3) Uani 1 1 d . . .
H12E H -0.1610 0.0502 -0.0043 0.083 Uiso 1 1 calc R . .
H12F H -0.3186 0.0287 -0.0169 0.083 Uiso 1 1 calc R . .
H12G H -0.2057 -0.0320 -0.0035 0.083 Uiso 1 1 calc R . .
C161 C 0.1327(9) 0.1163(5) 0.2373(4) 0.032(2) Uani 1 1 d . . .
H16A H 0.0871 0.1623 0.2244 0.038 Uiso 1 1 calc R . .
C162 C 0.2871(10) 0.1236(6) 0.2193(4) 0.047(3) Uani 1 1 d . . .
H16B H 0.2957 0.1357 0.1710 0.070 Uiso 1 1 calc R . .
H16C H 0.3343 0.0783 0.2284 0.070 Uiso 1 1 calc R . .
H16D H 0.3289 0.1614 0.2470 0.070 Uiso 1 1 calc R . .
C163 C 0.1158(10) 0.1072(5) 0.3133(4) 0.043(3) Uani 1 1 d . . .
H16E H 0.0176 0.1052 0.3241 0.065 Uiso 1 1 calc R . .
H16F H 0.1582 0.1478 0.3371 0.065 Uiso 1 1 calc R . .
H16G H 0.1605 0.0629 0.3280 0.065 Uiso 1 1 calc R . .
C221 C -0.3196(9) 0.3917(5) 0.0822(4) 0.030(2) Uani 1 1 d . . .
H22A H -0.3473 0.3439 0.1001 0.036 Uiso 1 1 calc R . .
C222 C -0.4196(9) 0.4487(5) 0.1102(4) 0.038(3) Uani 1 1 d . . .
H22B H -0.4146 0.4490 0.1600 0.057 Uiso 1 1 calc R . .
H22C H -0.5138 0.4373 0.0955 0.057 Uiso 1 1 calc R . .
H22D H -0.3939 0.4958 0.0928 0.057 Uiso 1 1 calc R . .
C223 C -0.3295(10) 0.3899(5) 0.0049(4) 0.040(3) Uani 1 1 d . . .
H22E H -0.2648 0.3545 -0.0127 0.059 Uiso 1 1 calc R . .
H22F H -0.3066 0.4371 -0.0133 0.059 Uiso 1 1 calc R . .
H22G H -0.4234 0.3771 -0.0090 0.059 Uiso 1 1 calc R . .
C261 C 0.1389(9) 0.3200(5) 0.1989(4) 0.026(2) Uiso 1 1 d . . .
H26A H 0.1093 0.2709 0.1853 0.031 Uiso 1 1 calc R . .
C262 C 0.2925(8) 0.3258(5) 0.1821(4) 0.035(2) Uani 1 1 d . . .
H26B H 0.3044 0.3231 0.1327 0.052 Uiso 1 1 calc R . .
H26C H 0.3427 0.2865 0.2040 0.052 Uiso 1 1 calc R . .
H26D H 0.3285 0.3715 0.1988 0.052 Uiso 1 1 calc R . .
C263 C 0.1138(9) 0.3264(5) 0.2754(4) 0.041(3) Uani 1 1 d . . .
H26E H 0.0173 0.3154 0.2849 0.061 Uiso 1 1 calc R . .
H26F H 0.1345 0.3752 0.2903 0.061 Uiso 1 1 calc R . .
H26G H 0.1735 0.2928 0.2999 0.061 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 1.894(6) . ?
Ge1 C6 1.909(8) . ?
Ge1 N2 1.911(6) . ?
Ge1 Te1 2.4617(10) . ?
Te1 Ge2 2.7504(12) . ?
Ge2 Cl1 2.266(3) . ?
Ge2 Cl2 2.308(3) . ?
N1 C2 1.344(9) . ?
N1 C11 1.462(10) . ?
N2 C4 1.321(8) . ?
N2 C21 1.461(9) . ?
C1 C2 1.496(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(11) . ?
C3 C4 1.413(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.534(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.361(9) . ?
C6 C10 1.481(10) . ?
C7 C8 1.477(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.416(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(11) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.383(11) . ?
C11 C12 1.395(11) . ?
C12 C13 1.389(11) . ?
C12 C121 1.532(11) . ?
C13 C14 1.354(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.369(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(11) . ?
C15 H15A 0.9500 . ?
C16 C161 1.524(11) . ?
C21 C26 1.401(11) . ?
C21 C22 1.420(10) . ?
C22 C23 1.407(11) . ?
C22 C221 1.527(11) . ?
C23 C24 1.388(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(11) . ?
C25 H25A 0.9500 . ?
C26 C261 1.532(11) . ?
C121 C122 1.507(12) . ?
C121 C123 1.527(10) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.516(10) . ?
C161 C162 1.551(12) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C223 1.522(10) . ?
C221 C222 1.549(11) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C263 1.531(9) . ?
C261 C262 1.536(10) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?

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
N1 Ge1 C6 107.7(3) . . ?
N1 Ge1 N2 97.9(3) . . ?
C6 Ge1 N2 105.0(3) . . ?
N1 Ge1 Te1 111.0(2) . . ?
C6 Ge1 Te1 116.7(2) . . ?
N2 Ge1 Te1 116.60(19) . . ?
Ge1 Te1 Ge2 93.92(4) . . ?
Cl1 Ge2 Cl2 96.36(11) . . ?
Cl1 Ge2 Te1 91.97(8) . . ?
Cl2 Ge2 Te1 97.20(9) . . ?
C2 N1 C11 119.0(6) . . ?
C2 N1 Ge1 117.7(5) . . ?
C11 N1 Ge1 123.1(4) . . ?
C4 N2 C21 121.4(6) . . ?
C4 N2 Ge1 118.2(5) . . ?
C21 N2 Ge1 120.1(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.0(7) . . ?
N1 C2 C1 121.1(8) . . ?
C3 C2 C1 115.9(7) . . ?
C2 C3 C4 127.9(7) . . ?
C2 C3 H3A 116.0 . . ?
C4 C3 H3A 116.0 . . ?
N2 C4 C3 123.1(7) . . ?
N2 C4 C5 120.4(7) . . ?
C3 C4 C5 116.5(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C10 107.0(7) . . ?
C7 C6 Ge1 124.3(6) . . ?
C10 C6 Ge1 128.6(5) . . ?
C6 C7 C8 110.6(7) . . ?
C6 C7 H7A 124.7 . . ?
C8 C7 H7A 124.7 . . ?
C9 C8 C7 103.8(7) . . ?
C9 C8 H8A 128.1 . . ?
C7 C8 H8A 128.1 . . ?
C10 C9 C8 111.8(8) . . ?
C10 C9 H9A 124.1 . . ?
C8 C9 H9A 124.1 . . ?
C9 C10 C6 106.7(7) . . ?
C9 C10 H10A 110.4 . . ?
C6 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
C6 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C16 C11 C12 122.7(8) . . ?
C16 C11 N1 118.8(7) . . ?
C12 C11 N1 118.5(7) . . ?
C13 C12 C11 116.6(8) . . ?
C13 C12 C121 119.0(8) . . ?
C11 C12 C121 124.4(8) . . ?
C14 C13 C12 122.4(9) . . ?
C14 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C13 C14 C15 119.3(9) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 121.9(8) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C11 C16 C15 117.0(8) . . ?
C11 C16 C161 123.4(8) . . ?
C15 C16 C161 119.6(8) . . ?
C26 C21 C22 121.7(8) . . ?
C26 C21 N2 118.7(7) . . ?
C22 C21 N2 119.6(7) . . ?
C23 C22 C21 117.4(8) . . ?
C23 C22 C221 118.8(8) . . ?
C21 C22 C221 123.8(8) . . ?
C24 C23 C22 120.8(9) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C25 C24 C23 120.7(9) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 121.0(9) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C25 C26 C21 118.4(8) . . ?
C25 C26 C261 119.2(8) . . ?
C21 C26 C261 122.3(8) . . ?
C122 C121 C123 112.0(8) . . ?
C122 C121 C12 112.3(7) . . ?
C123 C121 C12 110.0(7) . . ?
C122 C121 H12A 107.4 . . ?
C123 C121 H12A 107.4 . . ?
C12 C121 H12A 107.4 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C163 C161 C16 112.7(7) . . ?
C163 C161 C162 110.5(7) . . ?
C16 C161 C162 112.2(8) . . ?
C163 C161 H16A 107.1 . . ?
C16 C161 H16A 107.1 . . ?
C162 C161 H16A 107.1 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C223 C221 C22 110.0(7) . . ?
C223 C221 C222 109.6(7) . . ?
C22 C221 C222 111.4(7) . . ?
C223 C221 H22A 108.6 . . ?
C22 C221 H22A 108.6 . . ?
C222 C221 H22A 108.6 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C263 C261 C26 111.6(7) . . ?
C263 C261 C262 111.7(7) . . ?
C26 C261 C262 113.2(7) . . ?
C263 C261 H26A 106.6 . . ?
C26 C261 H26A 106.6 . . ?
C262 C261 H26A 106.6 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.147
_database_code_depnum_ccdc_archive 'CCDC 982315'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Au F5 Ge N2 S'
_chemical_formula_weight         901.35

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'
S S 0.1246 0.1234 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1603(4)
_cell_length_b                   12.8671(7)
_cell_length_c                   15.0468(9)
_cell_angle_alpha                66.571(5)
_cell_angle_beta                 74.778(4)
_cell_angle_gamma                84.434(4)
_cell_volume                     1741.55(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4774
_cell_measurement_theta_min      2.6841
_cell_measurement_theta_max      29.0337

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    5.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2309
_exptl_absorpt_correction_T_max  0.6251
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1093
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20968
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6838
_reflns_number_gt                5385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6838
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000

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
Au1 Au -0.27001(3) 0.87610(3) 0.25709(2) 0.02688(11) Uani 1 1 d . . .
Ge1 Ge 0.00642(7) 0.69427(7) 0.31672(6) 0.01845(18) Uani 1 1 d . . .
S1 S -0.20348(18) 0.68943(18) 0.31774(15) 0.0260(5) Uani 1 1 d . . .
F1 F -0.1828(5) 1.1086(5) 0.2568(4) 0.0504(14) Uani 1 1 d . . .
F2 F -0.3063(6) 1.3084(5) 0.2237(4) 0.0595(16) Uani 1 1 d . . .
F3 F -0.5487(5) 1.3432(5) 0.1729(4) 0.0537(15) Uani 1 1 d . . .
F4 F -0.6642(5) 1.1753(5) 0.1527(4) 0.0491(14) Uani 1 1 d . . .
F5 F -0.5398(5) 0.9778(5) 0.1794(4) 0.0478(14) Uani 1 1 d . . .
N1 N 0.1174(5) 0.7691(5) 0.1867(4) 0.0195(14) Uani 1 1 d . . .
N2 N 0.0380(5) 0.7964(5) 0.3724(4) 0.0176(13) Uani 1 1 d . . .
C1 C 0.1922(8) 0.9423(7) 0.0388(6) 0.038(2) Uani 1 1 d . . .
H1A H 0.1357 0.9286 0.0009 0.057 Uiso 1 1 calc R . .
H1B H 0.2845 0.9142 0.0213 0.057 Uiso 1 1 calc R . .
H1C H 0.1963 1.0238 0.0226 0.057 Uiso 1 1 calc R . .
C2 C 0.1319(7) 0.8823(6) 0.1476(5) 0.0199(16) Uani 1 1 d . . .
C3 C 0.0941(7) 0.9449(6) 0.2081(5) 0.0215(17) Uani 1 1 d . . .
H3A H 0.0893 1.0246 0.1738 0.026 Uiso 1 1 calc R . .
C4 C 0.0634(7) 0.9059(6) 0.3102(6) 0.0206(17) Uani 1 1 d . . .
C5 C 0.0591(8) 0.9939(7) 0.3549(6) 0.0260(18) Uani 1 1 d . . .
H5A H 0.1006 0.9626 0.4121 0.039 Uiso 1 1 calc R . .
H5B H -0.0358 1.0139 0.3772 0.039 Uiso 1 1 calc R . .
H5C H 0.1099 1.0617 0.3044 0.039 Uiso 1 1 calc R . .
C6 C 0.0866(7) 0.5488(6) 0.3734(6) 0.0263(18) Uani 1 1 d . . .
H6A H 0.1288 0.5483 0.4252 0.039 Uiso 1 1 calc R . .
H6B H 0.1562 0.5340 0.3209 0.039 Uiso 1 1 calc R . .
H6C H 0.0157 0.4899 0.4031 0.039 Uiso 1 1 calc R . .
C11 C 0.1848(7) 0.7009(6) 0.1306(5) 0.0219(17) Uani 1 1 d . . .
C12 C 0.3219(7) 0.6724(7) 0.1267(6) 0.0272(19) Uani 1 1 d . . .
C13 C 0.3806(8) 0.6025(8) 0.0796(6) 0.038(2) Uani 1 1 d . . .
H13A H 0.4737 0.5825 0.0771 0.046 Uiso 1 1 calc R . .
C14 C 0.3085(8) 0.5596(8) 0.0353(6) 0.038(2) Uani 1 1 d . . .
H14A H 0.3516 0.5099 0.0038 0.046 Uiso 1 1 calc R . .
C15 C 0.1756(8) 0.5888(7) 0.0369(6) 0.037(2) Uani 1 1 d . . .
H15A H 0.1269 0.5598 0.0057 0.045 Uiso 1 1 calc R . .
C16 C 0.1097(7) 0.6608(7) 0.0838(5) 0.0261(18) Uani 1 1 d . . .
C21 C 0.0236(7) 0.7595(6) 0.4794(6) 0.0226(17) Uani 1 1 d . . .
C22 C 0.1389(7) 0.7189(7) 0.5175(6) 0.0243(18) Uani 1 1 d . . .
C23 C 0.1238(8) 0.6874(7) 0.6184(6) 0.0290(19) Uani 1 1 d . . .
H23A H 0.2011 0.6603 0.6453 0.035 Uiso 1 1 calc R . .
C24 C 0.0012(8) 0.6939(7) 0.6815(6) 0.034(2) Uani 1 1 d . . .
H24A H -0.0062 0.6724 0.7508 0.041 Uiso 1 1 calc R . .
C25 C -0.1099(8) 0.7318(7) 0.6431(6) 0.0267(18) Uani 1 1 d . . .
H25A H -0.1952 0.7345 0.6871 0.032 Uiso 1 1 calc R . .
C26 C -0.1031(7) 0.7664(6) 0.5429(5) 0.0200(17) Uani 1 1 d . . .
C31 C -0.3535(8) 1.0304(7) 0.2192(6) 0.0298(19) Uani 1 1 d . . .
C32 C -0.3036(8) 1.1200(8) 0.2287(6) 0.035(2) Uani 1 1 d . . .
C33 C -0.3627(9) 1.2258(7) 0.2126(6) 0.035(2) Uani 1 1 d . . .
C34 C -0.4849(8) 1.2428(8) 0.1869(6) 0.035(2) Uani 1 1 d . . .
C35 C -0.5419(7) 1.1583(8) 0.1760(6) 0.032(2) Uani 1 1 d . . .
C36 C -0.4760(8) 1.0581(8) 0.1913(6) 0.032(2) Uani 1 1 d . . .
C121 C 0.4103(7) 0.7161(8) 0.1711(6) 0.033(2) Uani 1 1 d . . .
H12A H 0.3518 0.7627 0.2057 0.040 Uiso 1 1 calc R . .
C122 C 0.4701(8) 0.6203(9) 0.2479(7) 0.053(3) Uani 1 1 d . . .
H12B H 0.3960 0.5761 0.3032 0.080 Uiso 1 1 calc R . .
H12C H 0.5285 0.6521 0.2736 0.080 Uiso 1 1 calc R . .
H12D H 0.5242 0.5712 0.2165 0.080 Uiso 1 1 calc R . .
C123 C 0.5264(8) 0.7922(9) 0.0899(7) 0.046(3) Uani 1 1 d . . .
H12E H 0.4879 0.8593 0.0454 0.069 Uiso 1 1 calc R . .
H12F H 0.5807 0.7501 0.0512 0.069 Uiso 1 1 calc R . .
H12G H 0.5847 0.8156 0.1213 0.069 Uiso 1 1 calc R . .
C161 C -0.0374(7) 0.6941(7) 0.0780(5) 0.0261(18) Uani 1 1 d . . .
H16A H -0.0707 0.7446 0.1153 0.031 Uiso 1 1 calc R . .
C162 C -0.0426(9) 0.7597(9) -0.0315(6) 0.051(3) Uani 1 1 d . . .
H16B H -0.1371 0.7808 -0.0348 0.077 Uiso 1 1 calc R . .
H16C H -0.0081 0.7118 -0.0694 0.077 Uiso 1 1 calc R . .
H16D H 0.0140 0.8282 -0.0602 0.077 Uiso 1 1 calc R . .
C163 C -0.1295(8) 0.5902(8) 0.1254(7) 0.042(2) Uani 1 1 d . . .
H16E H -0.1246 0.5490 0.1950 0.063 Uiso 1 1 calc R . .
H16F H -0.0996 0.5408 0.0884 0.063 Uiso 1 1 calc R . .
H16G H -0.2237 0.6138 0.1234 0.063 Uiso 1 1 calc R . .
C221 C 0.2787(7) 0.7140(7) 0.4511(6) 0.0258(18) Uani 1 1 d . . .
H22A H 0.2657 0.7113 0.3884 0.031 Uiso 1 1 calc R . .
C222 C 0.3576(7) 0.6085(7) 0.5010(6) 0.033(2) Uani 1 1 d . . .
H22B H 0.3032 0.5406 0.5203 0.050 Uiso 1 1 calc R . .
H22C H 0.3761 0.6117 0.5606 0.050 Uiso 1 1 calc R . .
H22D H 0.4441 0.6056 0.4541 0.050 Uiso 1 1 calc R . .
C223 C 0.3602(8) 0.8215(8) 0.4227(7) 0.046(3) Uani 1 1 d . . .
H22E H 0.3121 0.8878 0.3858 0.069 Uiso 1 1 calc R . .
H22F H 0.4507 0.8175 0.3806 0.069 Uiso 1 1 calc R . .
H22G H 0.3699 0.8278 0.4834 0.069 Uiso 1 1 calc R . .
C261 C -0.2324(7) 0.8060(7) 0.5056(6) 0.0271(19) Uani 1 1 d . . .
H26A H -0.2085 0.8268 0.4318 0.032 Uiso 1 1 calc R . .
C262 C -0.2929(9) 0.9106(8) 0.5266(7) 0.041(2) Uani 1 1 d . . .
H26B H -0.3731 0.9359 0.4990 0.061 Uiso 1 1 calc R . .
H26C H -0.2244 0.9715 0.4952 0.061 Uiso 1 1 calc R . .
H26D H -0.3197 0.8910 0.5988 0.061 Uiso 1 1 calc R . .
C263 C -0.3397(8) 0.7122(8) 0.5542(6) 0.039(2) Uani 1 1 d . . .
H26E H -0.3019 0.6452 0.5412 0.058 Uiso 1 1 calc R . .
H26F H -0.4195 0.7382 0.5263 0.058 Uiso 1 1 calc R . .
H26G H -0.3669 0.6929 0.6265 0.058 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au1 C31 2.004(8) . ?
Au1 S1 2.308(2) . ?
Ge1 N1 1.892(6) . ?
Ge1 N2 1.905(6) . ?
Ge1 C6 1.922(8) . ?
Ge1 S1 2.1354(19) . ?
F1 C32 1.377(9) . ?
F2 C33 1.339(9) . ?
F3 C34 1.351(10) . ?
F4 C35 1.353(8) . ?
F5 C36 1.364(9) . ?
N1 C2 1.343(9) . ?
N1 C11 1.456(9) . ?
N2 C4 1.350(9) . ?
N2 C21 1.456(9) . ?
C1 C2 1.486(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.401(10) . ?
C3 C4 1.370(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.522(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.398(10) . ?
C11 C16 1.411(10) . ?
C12 C13 1.359(11) . ?
C12 C121 1.511(11) . ?
C13 C14 1.383(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.363(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.399(11) . ?
C15 H15A 0.9500 . ?
C16 C161 1.530(10) . ?
C21 C22 1.403(10) . ?
C21 C26 1.406(10) . ?
C22 C23 1.377(10) . ?
C22 C221 1.519(10) . ?
C23 C24 1.372(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.376(10) . ?
C25 H25A 0.9500 . ?
C26 C261 1.526(9) . ?
C31 C32 1.374(11) . ?
C31 C36 1.386(10) . ?
C32 C33 1.389(12) . ?
C33 C34 1.368(11) . ?
C34 C35 1.364(12) . ?
C35 C36 1.357(11) . ?
C121 C122 1.521(12) . ?
C121 C123 1.536(11) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.517(11) . ?
C161 C162 1.537(11) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C222 1.531(10) . ?
C221 C223 1.532(11) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C263 1.522(11) . ?
C261 C262 1.537(11) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?

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
C31 Au1 S1 171.7(2) . . ?
N1 Ge1 N2 97.3(3) . . ?
N1 Ge1 C6 107.0(3) . . ?
N2 Ge1 C6 111.9(3) . . ?
N1 Ge1 S1 112.49(18) . . ?
N2 Ge1 S1 111.75(17) . . ?
C6 Ge1 S1 115.0(2) . . ?
Ge1 S1 Au1 105.67(8) . . ?
C2 N1 C11 121.4(6) . . ?
C2 N1 Ge1 120.4(5) . . ?
C11 N1 Ge1 118.3(5) . . ?
C4 N2 C21 121.3(6) . . ?
C4 N2 Ge1 117.4(5) . . ?
C21 N2 Ge1 121.0(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.0(7) . . ?
N1 C2 C1 119.7(7) . . ?
C3 C2 C1 119.2(7) . . ?
C4 C3 C2 128.3(7) . . ?
C4 C3 H3A 115.8 . . ?
C2 C3 H3A 115.8 . . ?
N2 C4 C3 124.7(7) . . ?
N2 C4 C5 118.7(6) . . ?
C3 C4 C5 116.6(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Ge1 C6 H6A 109.5 . . ?
Ge1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Ge1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 C16 120.6(7) . . ?
C12 C11 N1 119.6(7) . . ?
C16 C11 N1 119.7(6) . . ?
C13 C12 C11 118.9(7) . . ?
C13 C12 C121 117.5(7) . . ?
C11 C12 C121 123.6(7) . . ?
C12 C13 C14 121.7(8) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 121.0(8) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C11 117.8(7) . . ?
C15 C16 C161 117.9(7) . . ?
C11 C16 C161 124.2(7) . . ?
C22 C21 C26 120.7(7) . . ?
C22 C21 N2 118.8(6) . . ?
C26 C21 N2 120.5(6) . . ?
C23 C22 C21 117.8(7) . . ?
C23 C22 C221 119.6(6) . . ?
C21 C22 C221 122.5(7) . . ?
C24 C23 C22 122.3(7) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C25 C24 C23 118.9(7) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C24 C25 C26 122.5(7) . . ?
C24 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C25 C26 C21 117.8(7) . . ?
C25 C26 C261 119.5(7) . . ?
C21 C26 C261 122.7(6) . . ?
C32 C31 C36 110.8(8) . . ?
C32 C31 Au1 123.6(6) . . ?
C36 C31 Au1 125.2(7) . . ?
C31 C32 F1 119.5(8) . . ?
C31 C32 C33 126.7(8) . . ?
F1 C32 C33 113.7(8) . . ?
F2 C33 C34 120.1(8) . . ?
F2 C33 C32 122.6(7) . . ?
C34 C33 C32 117.2(8) . . ?
F3 C34 C35 120.3(8) . . ?
F3 C34 C33 119.8(8) . . ?
C35 C34 C33 119.9(8) . . ?
F4 C35 C36 121.6(8) . . ?
F4 C35 C34 119.3(8) . . ?
C36 C35 C34 119.0(7) . . ?
C35 C36 F5 115.5(7) . . ?
C35 C36 C31 126.3(8) . . ?
F5 C36 C31 118.2(8) . . ?
C12 C121 C122 112.0(7) . . ?
C12 C121 C123 111.5(7) . . ?
C122 C121 C123 109.3(7) . . ?
C12 C121 H12A 108.0 . . ?
C122 C121 H12A 108.0 . . ?
C123 C121 H12A 108.0 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C163 C161 C16 110.9(7) . . ?
C163 C161 C162 110.4(7) . . ?
C16 C161 C162 109.8(6) . . ?
C163 C161 H16A 108.5 . . ?
C16 C161 H16A 108.5 . . ?
C162 C161 H16A 108.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C22 C221 C222 112.0(6) . . ?
C22 C221 C223 109.8(7) . . ?
C222 C221 C223 110.4(6) . . ?
C22 C221 H22A 108.2 . . ?
C222 C221 H22A 108.2 . . ?
C223 C221 H22A 108.2 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C263 C261 C26 111.0(7) . . ?
C263 C261 C262 109.0(6) . . ?
C26 C261 C262 111.5(6) . . ?
C263 C261 H26A 108.4 . . ?
C26 C261 H26A 108.4 . . ?
C262 C261 H26A 108.4 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.188
_database_code_depnum_ccdc_archive 'CCDC 982316'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Au F5 Ge N2 Se'
_chemical_formula_weight         948.25

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.224(2)
_cell_length_b                   12.966(3)
_cell_length_c                   15.085(3)
_cell_angle_alpha                66.54(3)
_cell_angle_beta                 74.75(3)
_cell_angle_gamma                84.32(3)
_cell_volume                     1770.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_type   'empirical absorption correction'
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13709
_diffrn_reflns_av_R_equivalents  0.1559
_diffrn_reflns_av_sigmaI/netI    0.1866
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6137
_reflns_number_gt                3292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'rapid auto (rigaku 2004)'
_computing_cell_refinement       'rapid auto (rigaku 2004)'
_computing_data_reduction        'rapid auto (rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0019(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6137
_refine_ls_number_parameters     421
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.1095
_refine_ls_wR_factor_ref         0.3055
_refine_ls_wR_factor_gt          0.2437
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
Au1 Au -0.27491(8) 0.87917(8) 0.25684(6) 0.0547(4) Uani 1 1 d . . .
Ge1 Ge 0.01206(19) 0.69327(18) 0.31686(14) 0.0421(6) Uani 1 1 d . . .
Se1 Se -0.2096(2) 0.6841(2) 0.31885(15) 0.0516(6) Uani 1 1 d . . .
N1 N 0.1216(13) 0.7679(12) 0.1872(10) 0.034(3) Uani 1 1 d . . .
N2 N 0.0411(15) 0.7988(13) 0.3696(10) 0.039(4) Uani 1 1 d . . .
F1 F -0.1878(13) 1.1085(11) 0.2599(10) 0.076(4) Uani 1 1 d . . .
F2 F -0.3095(16) 1.3091(13) 0.2268(12) 0.090(4) Uani 1 1 d . . .
F3 F -0.5512(15) 1.3437(12) 0.1752(9) 0.080(4) Uani 1 1 d . . .
F4 F -0.6645(12) 1.1796(11) 0.1512(9) 0.071(4) Uani 1 1 d . . .
F5 F -0.5431(13) 0.9797(13) 0.1828(11) 0.084(4) Uani 1 1 d . . .
C1 C 0.193(2) 0.9414(18) 0.0371(14) 0.056(6) Uani 1 1 d . . .
H1A H 0.1272 0.9421 -0.0003 0.085 Uiso 1 1 calc R . .
H1B H 0.2747 0.9021 0.0172 0.085 Uiso 1 1 calc R . .
H1C H 0.2158 1.0189 0.0231 0.085 Uiso 1 1 calc R . .
C2 C 0.1297(18) 0.8803(17) 0.1497(14) 0.043(5) Uani 1 1 d . . .
C3 C 0.0923(19) 0.9443(18) 0.2047(14) 0.049(5) Uani 1 1 d . . .
H3 H 0.0848 1.0228 0.1690 0.058 Uiso 1 1 calc R . .
C4 C 0.0636(18) 0.9062(15) 0.3093(14) 0.042(5) Uani 1 1 d . . .
C5 C 0.059(2) 0.989(2) 0.3556(16) 0.059(6) Uani 1 1 d . . .
H5A H 0.0558 0.9493 0.4267 0.089 Uiso 1 1 calc R . .
H5B H -0.0216 1.0361 0.3478 0.089 Uiso 1 1 calc R . .
H5C H 0.1405 1.0370 0.3228 0.089 Uiso 1 1 calc R . .
C6 C 0.0255(18) 0.7596(16) 0.4778(12) 0.041(5) Uani 1 1 d . . .
C7 C -0.0988(19) 0.7667(17) 0.5419(15) 0.046(5) Uani 1 1 d . . .
C8 C -0.107(2) 0.7318(19) 0.6441(15) 0.055(6) Uani 1 1 d . . .
H8 H -0.1915 0.7343 0.6882 0.066 Uiso 1 1 calc R . .
C9 C 0.003(2) 0.6949(17) 0.6809(15) 0.056(6) Uani 1 1 d . . .
H9 H -0.0033 0.6742 0.7498 0.067 Uiso 1 1 calc R . .
C10 C 0.126(2) 0.6874(17) 0.6172(15) 0.056(6) Uani 1 1 d . . .
H10 H 0.2022 0.6590 0.6445 0.068 Uiso 1 1 calc R . .
C11 C 0.1422(18) 0.7191(18) 0.5168(15) 0.049(5) Uani 1 1 d . . .
C12 C 0.2812(19) 0.7179(18) 0.4492(15) 0.053(5) Uani 1 1 d . . .
H12 H 0.2692 0.7160 0.3862 0.063 Uiso 1 1 calc R . .
C13 C 0.358(2) 0.821(2) 0.4241(19) 0.076(7) Uani 1 1 d . . .
H13A H 0.3096 0.8869 0.3882 0.114 Uiso 1 1 calc R . .
H13B H 0.4483 0.8181 0.3820 0.114 Uiso 1 1 calc R . .
H13C H 0.3668 0.8254 0.4856 0.114 Uiso 1 1 calc R . .
C14 C 0.363(2) 0.612(2) 0.4994(17) 0.070(7) Uani 1 1 d . . .
H14A H 0.4501 0.6115 0.4528 0.105 Uiso 1 1 calc R . .
H14B H 0.3114 0.5443 0.5173 0.105 Uiso 1 1 calc R . .
H14C H 0.3795 0.6151 0.5596 0.105 Uiso 1 1 calc R . .
C15 C -0.2282(18) 0.806(2) 0.5075(16) 0.058(6) Uani 1 1 d . . .
H15 H -0.2049 0.8255 0.4340 0.069 Uiso 1 1 calc R . .
C16 C -0.3382(19) 0.716(2) 0.5543(16) 0.068(7) Uani 1 1 d . . .
H16A H -0.3105 0.6559 0.5295 0.102 Uiso 1 1 calc R . .
H16B H -0.4228 0.7494 0.5366 0.102 Uiso 1 1 calc R . .
H16C H -0.3525 0.6849 0.6269 0.102 Uiso 1 1 calc R . .
C17 C -0.286(3) 0.913(2) 0.5248(18) 0.077(7) Uani 1 1 d . . .
H17A H -0.3641 0.9400 0.4951 0.115 Uiso 1 1 calc R . .
H17B H -0.2163 0.9721 0.4938 0.115 Uiso 1 1 calc R . .
H17C H -0.3158 0.8961 0.5966 0.115 Uiso 1 1 calc R . .
C18 C 0.1899(16) 0.7038(16) 0.1274(12) 0.036(4) Uani 1 1 d . . .
C19 C 0.113(2) 0.6618(19) 0.0815(15) 0.055(6) Uani 1 1 d . . .
C20 C 0.182(2) 0.596(2) 0.0320(17) 0.063(6) Uani 1 1 d . . .
H20 H 0.1364 0.5714 -0.0037 0.075 Uiso 1 1 calc R . .
C21 C 0.311(3) 0.564(2) 0.0322(16) 0.071(7) Uani 1 1 d . . .
H21 H 0.3525 0.5142 0.0008 0.085 Uiso 1 1 calc R . .
C22 C 0.382(2) 0.6037(19) 0.0783(16) 0.060(6) Uani 1 1 d . . .
H22 H 0.4739 0.5811 0.0770 0.072 Uiso 1 1 calc R . .
C23 C 0.3269(19) 0.675(2) 0.1260(16) 0.060(6) Uani 1 1 d . . .
C24 C 0.4124(18) 0.716(2) 0.1749(15) 0.059(6) Uani 1 1 d . . .
H24 H 0.3542 0.7601 0.2112 0.070 Uiso 1 1 calc R . .
C25 C 0.523(2) 0.789(2) 0.0942(17) 0.080(8) Uani 1 1 d . . .
H25A H 0.5801 0.8161 0.1240 0.120 Uiso 1 1 calc R . .
H25B H 0.4833 0.8539 0.0487 0.120 Uiso 1 1 calc R . .
H25C H 0.5786 0.7464 0.0573 0.120 Uiso 1 1 calc R . .
C26 C 0.474(2) 0.616(3) 0.2484(16) 0.091(10) Uani 1 1 d . . .
H26A H 0.4011 0.5659 0.2989 0.137 Uiso 1 1 calc R . .
H26B H 0.5248 0.6443 0.2810 0.137 Uiso 1 1 calc R . .
H26C H 0.5349 0.5749 0.2123 0.137 Uiso 1 1 calc R . .
C27 C -0.029(2) 0.6957(19) 0.0736(15) 0.058(6) Uani 1 1 d . . .
H27 H -0.0636 0.7439 0.1125 0.069 Uiso 1 1 calc R . .
C28 C -0.031(2) 0.765(2) -0.0352(17) 0.075(7) Uani 1 1 d . . .
H28A H -0.0081 0.8431 -0.0528 0.113 Uiso 1 1 calc R . .
H28B H -0.1219 0.7609 -0.0441 0.113 Uiso 1 1 calc R . .
H28C H 0.0351 0.7342 -0.0784 0.113 Uiso 1 1 calc R . .
C29 C -0.123(2) 0.589(2) 0.1196(18) 0.080(8) Uani 1 1 d . . .
H29A H -0.0862 0.5381 0.0860 0.120 Uiso 1 1 calc R . .
H29B H -0.2143 0.6123 0.1108 0.120 Uiso 1 1 calc R . .
H29C H -0.1263 0.5513 0.1908 0.120 Uiso 1 1 calc R . .
C30 C 0.0899(19) 0.5509(15) 0.3720(12) 0.045(3) Uani 1 1 d . . .
H30A H 0.1145 0.5441 0.4326 0.068 Uiso 1 1 calc R . .
H30B H 0.1712 0.5429 0.3235 0.068 Uiso 1 1 calc R . .
H30C H 0.0242 0.4919 0.3884 0.068 Uiso 1 1 calc R . .
C31 C -0.3553(19) 1.0387(16) 0.2171(12) 0.045(3) Uani 1 1 d U . .
C32 C -0.307(2) 1.122(2) 0.2330(15) 0.059(5) Uani 1 1 d U . .
C33 C -0.367(3) 1.231(2) 0.2157(16) 0.067(5) Uani 1 1 d U . .
C34 C -0.490(3) 1.239(2) 0.1915(17) 0.077(6) Uani 1 1 d U . .
C35 C -0.546(2) 1.159(2) 0.1744(15) 0.067(6) Uani 1 1 d U . .
C36 C -0.477(2) 1.060(2) 0.1920(16) 0.064(5) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au1 C31 2.061(18) . ?
Au1 Se1 2.414(3) . ?
Ge1 C30 1.888(16) . ?
Ge1 N1 1.890(14) . ?
Ge1 N2 1.914(15) . ?
Ge1 Se1 2.272(3) . ?
N1 C2 1.34(2) . ?
N1 C18 1.46(2) . ?
N2 C4 1.33(2) . ?
N2 C6 1.47(2) . ?
F1 C32 1.36(3) . ?
F2 C33 1.30(3) . ?
F3 C34 1.40(3) . ?
F4 C35 1.32(2) . ?
F5 C36 1.37(3) . ?
C1 C2 1.54(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.36(3) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.49(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.40(2) . ?
C6 C11 1.43(3) . ?
C7 C8 1.40(3) . ?
C7 C15 1.52(3) . ?
C8 C9 1.34(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.52(2) . ?
C12 C13 1.48(3) . ?
C12 C14 1.56(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.52(3) . ?
C15 C17 1.55(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.41(2) . ?
C18 C19 1.44(3) . ?
C19 C20 1.38(3) . ?
C19 C27 1.50(3) . ?
C20 C21 1.34(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.37(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.53(3) . ?
C24 C25 1.50(3) . ?
C24 C26 1.53(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.53(3) . ?
C27 C29 1.56(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.36(3) . ?
C31 C36 1.36(3) . ?
C32 C33 1.43(3) . ?
C33 C34 1.39(3) . ?
C34 C35 1.37(4) . ?
C35 C36 1.36(3) . ?

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
C31 Au1 Se1 172.4(5) . . ?
C30 Ge1 N1 107.2(7) . . ?
C30 Ge1 N2 114.1(8) . . ?
N1 Ge1 N2 96.3(6) . . ?
C30 Ge1 Se1 113.4(6) . . ?
N1 Ge1 Se1 112.8(4) . . ?
N2 Ge1 Se1 111.8(5) . . ?
Ge1 Se1 Au1 103.20(11) . . ?
C2 N1 C18 121.0(14) . . ?
C2 N1 Ge1 118.7(12) . . ?
C18 N1 Ge1 120.2(11) . . ?
C4 N2 C6 122.0(16) . . ?
C4 N2 Ge1 119.3(12) . . ?
C6 N2 Ge1 118.4(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.5(18) . . ?
N1 C2 C1 118.0(16) . . ?
C3 C2 C1 117.4(19) . . ?
C2 C3 C4 126.7(19) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
N2 C4 C3 123.1(18) . . ?
N2 C4 C5 117.8(17) . . ?
C3 C4 C5 119.1(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.7(16) . . ?
C7 C6 N2 121.5(16) . . ?
C11 C6 N2 118.8(15) . . ?
C6 C7 C8 119.0(18) . . ?
C6 C7 C15 123.2(17) . . ?
C8 C7 C15 117.7(17) . . ?
C9 C8 C7 121.4(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.4(19) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 122.8(19) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C6 117.6(17) . . ?
C10 C11 C12 120.8(17) . . ?
C6 C11 C12 121.6(17) . . ?
C13 C12 C11 110.2(18) . . ?
C13 C12 C14 109.5(18) . . ?
C11 C12 C14 111.2(17) . . ?
C13 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
C14 C12 H12 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 113.6(19) . . ?
C7 C15 C17 112.5(17) . . ?
C16 C15 C17 109.1(17) . . ?
C7 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.7(17) . . ?
C23 C18 N1 118.2(16) . . ?
C19 C18 N1 119.6(14) . . ?
C20 C19 C18 116.5(18) . . ?
C20 C19 C27 118(2) . . ?
C18 C19 C27 124.7(18) . . ?
C21 C20 C19 123(2) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 120(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 123(2) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C23 C18 116.2(19) . . ?
C22 C23 C24 120.0(18) . . ?
C18 C23 C24 123.8(19) . . ?
C25 C24 C23 108.0(18) . . ?
C25 C24 C26 109.8(17) . . ?
C23 C24 C26 111(2) . . ?
C25 C24 H24 109.4 . . ?
C23 C24 H24 109.4 . . ?
C26 C24 H24 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C28 110.2(18) . . ?
C19 C27 C29 110.2(19) . . ?
C28 C27 C29 111.5(19) . . ?
C19 C27 H27 108.3 . . ?
C28 C27 H27 108.3 . . ?
C29 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Ge1 C30 H30A 109.5 . . ?
Ge1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Ge1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 115(2) . . ?
C32 C31 Au1 122.7(15) . . ?
C36 C31 Au1 120.9(19) . . ?
F1 C32 C31 120(2) . . ?
F1 C32 C33 115(2) . . ?
C31 C32 C33 125(2) . . ?
F2 C33 C34 126(2) . . ?
F2 C33 C32 121(2) . . ?
C34 C33 C32 112(2) . . ?
C35 C34 C33 126(2) . . ?
C35 C34 F3 121(2) . . ?
C33 C34 F3 113(3) . . ?
F4 C35 C36 126(3) . . ?
F4 C35 C34 118(2) . . ?
C36 C35 C34 115(2) . . ?
C35 C36 C31 126(3) . . ?
C35 C36 F5 113(2) . . ?
C31 C36 F5 121(2) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.288
_refine_diff_density_min         -4.812
_refine_diff_density_rms         0.275


_database_code_depnum_ccdc_archive 'CCDC 982317'
