# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 983765'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17.50 H26 Ge N2 O'
_chemical_formula_weight         352.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.935(18)
_cell_length_b                   8.622(12)
_cell_length_c                   17.02(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.78(3)
_cell_angle_gamma                90.00
_cell_volume                     1775(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.4236
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'

_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  'Bruker CCD'
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16863
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.12
_diffrn_reflns_theta_max         23.26
_reflns_number_total             2508
_reflns_number_gt                2134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0893P)²+5.4740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2508
_refine_ls_number_parameters     231
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_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 0.17070(5) 0.89472(7) 0.17338(3) 0.0309(3) Uani 1 1 d . . .
N1 N 0.2583(3) 0.8539(5) 0.2941(3) 0.0265(10) Uani 1 1 d . . .
N2 N 0.0842(3) 1.0121(5) 0.2303(3) 0.0258(10) Uani 1 1 d . . .
O1 O 0.2545(4) 1.0565(5) 0.1574(3) 0.0453(11) Uani 1 1 d . . .
C2 C 0.2228(4) 0.9179(6) 0.3515(3) 0.0260(12) Uani 1 1 d . . .
C3 C 0.2782(5) 0.8961(7) 0.4391(4) 0.0365(14) Uani 1 1 d . . .
H3 H 0.3439 0.8363 0.4529 0.044 Uiso 1 1 calc R . .
C4 C 0.2547(5) 0.9449(8) 0.5075(4) 0.0444(15) Uani 1 1 d . . .
H4 H 0.3067 0.9132 0.5601 0.053 Uiso 1 1 calc R . .
C5 C 0.1682(5) 1.0320(8) 0.5127(4) 0.0468(16) Uani 1 1 d . . .
H5 H 0.1676 1.0530 0.5673 0.056 Uiso 1 1 calc R . .
C6 C 0.0821(5) 1.0919(7) 0.4451(4) 0.0398(15) Uani 1 1 d . . .
H6 H 0.0292 1.1501 0.4598 0.048 Uiso 1 1 calc R . .
C7 C 0.0612(4) 1.0804(6) 0.3605(3) 0.0289(12) Uani 1 1 d . . .
H7 H -0.0049 1.1308 0.3266 0.035 Uiso 1 1 calc R . .
C8 C 0.1196(4) 1.0074(6) 0.3136(3) 0.0234(11) Uani 1 1 d . . .
C9 C 0.3630(5) 0.7648(7) 0.3194(4) 0.0362(13) Uani 1 1 d . . .
H9 H 0.3681 0.7002 0.3695 0.043 Uiso 1 1 calc R . .
C10 C 0.4621(5) 0.8760(8) 0.3446(5) 0.0539(19) Uani 1 1 d . . .
H10A H 0.4598 0.9381 0.2958 0.081 Uiso 1 1 calc R . .
H10B H 0.5309 0.8160 0.3646 0.081 Uiso 1 1 calc R . .
H10C H 0.4589 0.9447 0.3895 0.081 Uiso 1 1 calc R . .
C11 C 0.3647(6) 0.6571(9) 0.2492(4) 0.0571(19) Uani 1 1 d . . .
H11A H 0.2978 0.5930 0.2312 0.086 Uiso 1 1 calc R . .
H11B H 0.4300 0.5901 0.2696 0.086 Uiso 1 1 calc R . .
H11C H 0.3674 0.7188 0.2016 0.086 Uiso 1 1 calc R . .
C12 C -0.0193(5) 1.0951(6) 0.1804(4) 0.0337(13) Uani 1 1 d . . .
H12 H -0.0229 1.1935 0.2104 0.040 Uiso 1 1 calc R . .
C13 C -0.1202(5) 0.9975(8) 0.1737(5) 0.0520(18) Uani 1 1 d . . .
H13A H -0.1193 0.9018 0.1429 0.078 Uiso 1 1 calc R . .
H13B H -0.1875 1.0563 0.1436 0.078 Uiso 1 1 calc R . .
H13C H -0.1187 0.9717 0.2301 0.078 Uiso 1 1 calc R . .
C14 C -0.0166(7) 1.1369(10) 0.0941(4) 0.063(2) Uani 1 1 d . . .
H14A H 0.0513 1.1947 0.1008 0.094 Uiso 1 1 calc R . .
H14B H -0.0810 1.2011 0.0639 0.094 Uiso 1 1 calc R . .
H14C H -0.0183 1.0419 0.0621 0.094 Uiso 1 1 calc R . .
C15 C 0.2861(6) 1.1846(9) 0.2113(5) 0.0567(19) Uani 1 1 d . . .
H15A H 0.2205 1.2459 0.2071 0.085 Uiso 1 1 calc R . .
H15B H 0.3379 1.2490 0.1953 0.085 Uiso 1 1 calc R . .
H15C H 0.3220 1.1486 0.2693 0.085 Uiso 1 1 calc R . .
C16 C 0.5488(12) -0.0738(17) 1.0177(8) 0.055(4) Uani 0.50 1 d PDU A -1
C17 C 0.461(3) -0.057(3) 1.044(2) 0.062(6) Uani 0.50 1 d PDU A -1
H17 H 0.4493 -0.1293 1.0823 0.075 Uiso 0.50 1 calc PR A -1
C18 C 0.3878(13) 0.068(2) 1.0137(11) 0.066(4) Uani 0.50 1 d PDU A -1
H18 H 0.3305 0.0863 1.0352 0.080 Uiso 0.50 1 calc PR A -1
C19 C 0.399(2) 0.162(3) 0.9538(15) 0.062(5) Uani 0.50 1 d PDU A -1
H19 H 0.3475 0.2430 0.9321 0.075 Uiso 0.50 1 calc PR A -1
C20 C 0.4824(12) 0.1440(17) 0.9238(8) 0.051(3) Uani 0.50 1 d PDU A -1
H20 H 0.4904 0.2135 0.8830 0.061 Uiso 0.50 1 calc PR A -1
C21 C 0.557(3) 0.020(3) 0.954(2) 0.045(5) Uani 0.50 1 d PDU A -1
H21 H 0.6130 0.0005 0.9316 0.054 Uiso 0.50 1 calc PR A -1
C22 C 0.628(3) -0.203(3) 1.048(2) 0.111(11) Uani 0.50 1 d PDU A -1
H22A H 0.6517 -0.2085 1.1099 0.166 Uiso 0.50 1 calc PR A -1
H22B H 0.6921 -0.1854 1.0320 0.166 Uiso 0.50 1 calc PR A -1
H22C H 0.5918 -0.3005 1.0240 0.166 Uiso 0.50 1 calc PR A -1


_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 O1 1.845(5) . ?
Ge1 N1 1.994(5) . ?
Ge1 N2 1.996(4) . ?
N1 C2 1.338(7) . ?
N1 C9 1.482(7) . ?
N2 C8 1.327(7) . ?
N2 C12 1.489(7) . ?
O1 C15 1.401(9) . ?
C2 C3 1.419(8) . ?
C2 C8 1.477(7) . ?
C3 C4 1.369(9) . ?
C4 C5 1.376(9) . ?
C5 C6 1.386(9) . ?
C6 C7 1.372(9) . ?
C7 C8 1.425(7) . ?
C9 C11 1.520(9) . ?
C9 C10 1.535(9) . ?
C12 C13 1.523(9) . ?
C12 C14 1.524(9) . ?
C16 C17 1.37(2) . ?
C16 C21 1.378(19) . ?
C16 C22 1.48(2) . ?
C17 C18 1.40(3) . ?
C18 C19 1.35(2) . ?
C19 C20 1.35(2) . ?
C20 C21 1.41(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
O1 Ge1 N1 97.85(19) . . ?
O1 Ge1 N2 98.5(2) . . ?
N1 Ge1 N2 78.51(19) . . ?
C2 N1 C9 121.0(4) . . ?
C2 N1 Ge1 117.6(4) . . ?
C9 N1 Ge1 121.2(3) . . ?
C8 N2 C12 121.6(4) . . ?
C8 N2 Ge1 117.6(3) . . ?
C12 N2 Ge1 120.8(3) . . ?
C15 O1 Ge1 123.3(4) . . ?
N1 C2 C3 122.5(5) . . ?
N1 C2 C8 112.8(5) . . ?
C3 C2 C8 124.7(5) . . ?
C4 C3 C2 132.1(6) . . ?
C3 C4 C5 130.8(6) . . ?
C4 C5 C6 125.6(6) . . ?
C7 C6 C5 130.2(6) . . ?
C6 C7 C8 132.3(5) . . ?
N2 C8 C7 122.3(5) . . ?
N2 C8 C2 113.5(4) . . ?
C7 C8 C2 124.3(5) . . ?
N1 C9 C11 110.7(5) . . ?
N1 C9 C10 110.1(5) . . ?
C11 C9 C10 110.9(6) . . ?
N2 C12 C13 110.5(5) . . ?
N2 C12 C14 109.9(5) . . ?
C13 C12 C14 111.7(6) . . ?
C17 C16 C21 120(2) . . ?
C17 C16 C22 120.9(17) . . ?
C21 C16 C22 118.9(16) . . ?
C16 C17 C18 119.2(18) . . ?
C19 C18 C17 119.8(17) . . ?
C18 C19 C20 122(2) . . ?
C19 C20 C21 118.4(16) . . ?
C16 C21 C20 120.0(15) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.101

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 983766'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 Ge N3'
_chemical_formula_weight         444.10

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           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                   21.0992(11)
_cell_length_b                   8.0550(4)
_cell_length_c                   12.9164(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2195.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8215
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_T_max  0.8718
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      193(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22008
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.11
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4347
_reflns_number_gt                3922
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0324P)²+0.1480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.427(8)
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_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 0.543322(9) 0.73319(2) 0.64881(2) 0.02827(7) Uani 1 1 d . . .
N1 N 0.63087(9) 0.7303(2) 0.59731(15) 0.0301(4) Uani 1 1 d . . .
N2 N 0.58977(9) 0.7808(2) 0.77778(14) 0.0287(4) Uani 1 1 d . . .
N3 N 0.53860(7) 0.49034(19) 0.66939(15) 0.0305(5) Uani 1 1 d . . .
C2 C 0.67691(11) 0.7422(2) 0.6674(2) 0.0320(7) Uani 1 1 d . . .
C3 C 0.74154(10) 0.7244(2) 0.6408(4) 0.0430(6) Uani 1 1 d . . .
H3 H 0.7490 0.7014 0.5697 0.052 Uiso 1 1 calc R . .
C4 C 0.79643(12) 0.7348(3) 0.7015(3) 0.0548(8) Uani 1 1 d . . .
H4 H 0.8348 0.7138 0.6653 0.066 Uiso 1 1 calc R . .
C5 C 0.80388(14) 0.7709(3) 0.8058(3) 0.0620(10) Uani 1 1 d . . .
H5 H 0.8460 0.7763 0.8314 0.074 Uiso 1 1 calc R . .
C6 C 0.75599(14) 0.7994(3) 0.8752(2) 0.0537(7) Uani 1 1 d . . .
H6 H 0.7697 0.8224 0.9438 0.064 Uiso 1 1 calc R . .
C7 C 0.69087(13) 0.8001(3) 0.8619(2) 0.0408(6) Uani 1 1 d . . .
H7 H 0.6676 0.8216 0.9235 0.049 Uiso 1 1 calc R . .
C8 C 0.65271(11) 0.7749(3) 0.77348(19) 0.0290(5) Uani 1 1 d . . .
C9 C 0.64426(12) 0.7190(3) 0.4854(2) 0.0371(6) Uani 1 1 d . . .
H9 H 0.6810 0.6422 0.4752 0.044 Uiso 1 1 calc R . .
C10 C 0.58797(14) 0.6497(3) 0.4272(2) 0.0529(7) Uani 1 1 d . . .
H10A H 0.5739 0.5467 0.4604 0.079 Uiso 1 1 calc R . .
H10B H 0.6002 0.6268 0.3554 0.079 Uiso 1 1 calc R . .
H10C H 0.5534 0.7308 0.4282 0.079 Uiso 1 1 calc R . .
C11 C 0.66238(15) 0.8889(3) 0.4431(2) 0.0512(7) Uani 1 1 d . . .
H11A H 0.6272 0.9666 0.4539 0.077 Uiso 1 1 calc R . .
H11B H 0.6714 0.8799 0.3689 0.077 Uiso 1 1 calc R . .
H11C H 0.7001 0.9296 0.4794 0.077 Uiso 1 1 calc R . .
C12 C 0.55599(11) 0.8164(3) 0.87550(17) 0.0334(5) Uani 1 1 d . . .
H12 H 0.5767 0.7517 0.9323 0.040 Uiso 1 1 calc R . .
C13 C 0.48702(13) 0.7622(3) 0.8680(2) 0.0500(7) Uani 1 1 d . . .
H13A H 0.4650 0.8310 0.8168 0.075 Uiso 1 1 calc R . .
H13B H 0.4666 0.7751 0.9357 0.075 Uiso 1 1 calc R . .
H13C H 0.4851 0.6455 0.8468 0.075 Uiso 1 1 calc R . .
C14 C 0.55927(12) 0.9998(3) 0.9030(2) 0.0489(7) Uani 1 1 d . . .
H14A H 0.6037 1.0326 0.9120 0.073 Uiso 1 1 calc R . .
H14B H 0.5361 1.0195 0.9676 0.073 Uiso 1 1 calc R . .
H14C H 0.5402 1.0654 0.8472 0.073 Uiso 1 1 calc R . .
C15 C 0.48297(8) 0.4001(2) 0.6552(2) 0.0264(4) Uani 1 1 d . . .
C16 C 0.42574(9) 0.4789(3) 0.63006(19) 0.0356(5) Uani 1 1 d . . .
H16 H 0.4256 0.5953 0.6180 0.043 Uiso 1 1 calc R . .
C17 C 0.36941(10) 0.3917(3) 0.62229(17) 0.0387(6) Uani 1 1 d . . .
H17 H 0.3316 0.4496 0.6053 0.046 Uiso 1 1 calc R . .
C18 C 0.36694(10) 0.2224(2) 0.6387(3) 0.0364(5) Uani 1 1 d . . .
H18 H 0.3280 0.1634 0.6348 0.044 Uiso 1 1 calc R . .
C19 C 0.42357(9) 0.1416(2) 0.66108(19) 0.0329(5) Uani 1 1 d . . .
H19 H 0.4233 0.0250 0.6718 0.040 Uiso 1 1 calc R . .
C20 C 0.48016(11) 0.2271(2) 0.66807(17) 0.0313(6) Uani 1 1 d . . .
H20 H 0.5181 0.1674 0.6819 0.038 Uiso 1 1 calc R . .
C21 C 0.59382(9) 0.4009(2) 0.70317(17) 0.0293(4) Uani 1 1 d . . .
C22 C 0.63165(10) 0.3162(3) 0.6329(2) 0.0401(6) Uani 1 1 d . . .
H22 H 0.6204 0.3147 0.5617 0.048 Uiso 1 1 calc R . .
C23 C 0.68575(12) 0.2336(3) 0.6657(3) 0.0456(8) Uani 1 1 d . . .
H23 H 0.7106 0.1735 0.6171 0.055 Uiso 1 1 calc R . .
C24 C 0.70369(12) 0.2381(3) 0.7682(3) 0.0494(8) Uani 1 1 d . . .
H24 H 0.7410 0.1828 0.7905 0.059 Uiso 1 1 calc R . .
C25 C 0.66681(13) 0.3235(3) 0.8377(2) 0.0471(6) Uani 1 1 d . . .
H25 H 0.6793 0.3289 0.9082 0.056 Uiso 1 1 calc R . .
C26 C 0.61145(10) 0.4023(3) 0.80636(18) 0.0365(5) Uani 1 1 d . . .
H26 H 0.5856 0.4573 0.8559 0.044 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 1.9635(19) . ?
Ge1 N2 1.9705(19) . ?
Ge1 N3 1.9766(15) . ?
N1 C2 1.331(3) . ?
N1 C9 1.476(3) . ?
N2 C8 1.330(3) . ?
N2 C12 1.478(3) . ?
N3 C15 1.393(2) . ?
N3 C21 1.438(2) . ?
C2 C3 1.414(3) . ?
C2 C8 1.486(4) . ?
C3 C4 1.401(5) . ?
C4 C5 1.387(5) . ?
C5 C6 1.371(5) . ?
C6 C7 1.385(4) . ?
C7 C8 1.412(3) . ?
C9 C10 1.512(4) . ?
C9 C11 1.522(3) . ?
C12 C14 1.521(3) . ?
C12 C13 1.522(3) . ?
C15 C16 1.403(3) . ?
C15 C20 1.405(2) . ?
C16 C17 1.385(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.381(3) . ?
C21 C26 1.384(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.378(5) . ?
C24 C25 1.373(4) . ?
C25 C26 1.390(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
N1 Ge1 N2 79.67(8) . . ?
N1 Ge1 N3 94.67(6) . . ?
N2 Ge1 N3 95.98(7) . . ?
C2 N1 C9 122.1(2) . . ?
C2 N1 Ge1 117.08(16) . . ?
C9 N1 Ge1 120.84(16) . . ?
C8 N2 C12 121.63(19) . . ?
C8 N2 Ge1 117.02(15) . . ?
C12 N2 Ge1 121.33(14) . . ?
C15 N3 C21 117.46(15) . . ?
C15 N3 Ge1 122.79(12) . . ?
C21 N3 Ge1 119.73(12) . . ?
N1 C2 C3 122.1(2) . . ?
N1 C2 C8 112.9(2) . . ?
C3 C2 C8 125.0(3) . . ?
C4 C3 C2 130.9(4) . . ?
C5 C4 C3 130.5(3) . . ?
C6 C5 C4 125.9(3) . . ?
C5 C6 C7 130.6(3) . . ?
C6 C7 C8 131.7(3) . . ?
N2 C8 C7 122.0(2) . . ?
N2 C8 C2 112.8(2) . . ?
C7 C8 C2 125.2(2) . . ?
N1 C9 C10 111.0(2) . . ?
N1 C9 C11 110.1(2) . . ?
C10 C9 C11 110.5(2) . . ?
N2 C12 C14 111.46(18) . . ?
N2 C12 C13 110.57(19) . . ?
C14 C12 C13 109.7(2) . . ?
N3 C15 C16 121.29(16) . . ?
N3 C15 C20 122.55(17) . . ?
C16 C15 C20 116.13(17) . . ?
C17 C16 C15 121.73(18) . . ?
C18 C17 C16 121.5(2) . . ?
C17 C18 C19 117.48(18) . . ?
C20 C19 C18 121.55(19) . . ?
C19 C20 C15 121.53(19) . . ?
C26 C21 C22 118.7(2) . . ?
C26 C21 N3 120.38(19) . . ?
C22 C21 N3 120.93(19) . . ?
C23 C22 C21 120.6(3) . . ?
C24 C23 C22 120.4(3) . . ?
C25 C24 C23 119.1(2) . . ?
C24 C25 C26 121.0(3) . . ?
C21 C26 C25 120.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.038

#===END
