# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_jk_ter1_0ma
_database_code_depnum_ccdc_archive 'CCDC 2301470'
loop_
_audit_author_name
_audit_author_address
'Fiona J. Kiefer'
;TUM School of Natural Sciences, Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 Cl2 Ge N4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C28 H36 Cl2 Ge N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         572.10
_chemical_compound_source        'see text'

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'
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'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   9.1689(6)
_cell_length_b                   16.1850(9)
_cell_length_c                   22.5667(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.330(3)
_cell_angle_gamma                90
_cell_volume                     3339.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      37.85
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    1.097
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.749

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            700304
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         46.58
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             29697
# number of observed reflections (> n sig(I))
_reflns_number_gt                21195
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0561P)²+0.6647P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         29697
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.081
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C23(H23), C11(H11), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C19(H19), C9(H9), C21(H21), C8(H8), C20(H20), C7(H7)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C16(H16A,
 H16B,H16C)
;

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge Uani 0.46437(2) 0.70050(2) 0.26371(2) 1.000 0.0196(1) d . . .
Cl1 Cl Uani 0.33234(2) 0.73302(2) 0.34355(2) 1.000 0.0283(1) d . . .
Cl2 Cl Uani 0.31381(2) 0.59205(2) 0.23244(2) 1.000 0.0255(1) d . . .
N1 N Uani 0.84967(6) 0.56640(4) 0.35443(3) 1.000 0.0159(1) d . . .
N2 N Uani 0.84949(6) 0.66230(4) 0.28737(3) 1.000 0.0168(1) d . . .
N3 N Uani 0.53215(7) 0.57270(4) 0.34860(3) 1.000 0.0186(1) d . . .
N4 N Uani 0.44845(8) 0.53592(5) 0.37229(4) 1.000 0.0262(2) d . . .
C1 C Uani 0.60545(7) 0.62302(4) 0.31629(3) 1.000 0.0166(1) d . . .
C2 C Uani 0.76036(7) 0.61667(4) 0.31971(3) 1.000 0.0146(1) d . . .
C3 C Uani 0.99472(8) 0.64104(5) 0.30197(4) 1.000 0.0216(2) d . . .
C4 C Uani 0.99490(8) 0.58160(5) 0.34388(4) 1.000 0.0204(2) d . . .
C5 C Uani 0.79963(8) 0.72315(5) 0.24389(3) 1.000 0.0178(1) d . . .
C6 C Uani 0.76602(10) 0.69659(5) 0.18544(4) 1.000 0.0217(2) d . . .
C7 C Uani 0.71039(12) 0.75565(6) 0.14475(4) 1.000 0.0290(2) d . . .
C8 C Uani 0.69161(12) 0.83692(6) 0.16195(4) 1.000 0.0300(3) d . . .
C9 C Uani 0.73044(11) 0.86195(5) 0.21974(4) 1.000 0.0265(2) d . . .
C10 C Uani 0.78452(9) 0.80519(5) 0.26256(4) 1.000 0.0216(2) d . . .
C11 C Uani 0.79150(12) 0.60833(6) 0.16563(4) 1.000 0.0265(2) d . . .
C12 C Uani 0.65344(17) 0.56852(10) 0.13707(8) 1.000 0.0492(4) d . . .
C13 C Uani 0.91574(16) 0.60588(8) 0.12464(7) 1.000 0.0422(4) d . . .
C14 C Uani 0.82546(12) 0.83237(6) 0.32598(4) 1.000 0.0289(2) d . . .
C15 C Uani 0.69686(15) 0.87413(9) 0.35369(6) 1.000 0.0400(3) d . . .
C16 C Uani 0.95756(16) 0.89025(11) 0.32840(8) 1.000 0.0515(4) d . . .
C17 C Uani 0.79895(7) 0.51291(4) 0.39928(3) 1.000 0.0166(1) d . . .
C18 C Uani 0.77256(8) 0.42989(5) 0.38481(4) 1.000 0.0205(2) d . . .
C19 C Uani 0.71046(10) 0.38177(6) 0.42772(5) 1.000 0.0273(2) d . . .
C20 C Uani 0.68021(10) 0.41545(7) 0.48256(5) 1.000 0.0295(2) d . . .
C21 C Uani 0.71250(10) 0.49727(6) 0.49579(4) 1.000 0.0259(2) d . . .
C22 C Uani 0.77288(8) 0.54828(5) 0.45415(3) 1.000 0.0193(1) d . . .
C23 C Uani 0.80927(9) 0.39559(5) 0.32485(4) 1.000 0.0247(2) d . . .
C24 C Uani 0.85261(13) 0.30458(7) 0.32795(6) 1.000 0.0358(3) d . . .
C25 C Uani 0.68240(11) 0.40953(6) 0.27743(4) 1.000 0.0277(2) d . . .
C26 C Uani 0.80830(10) 0.63796(6) 0.46866(4) 1.000 0.0237(2) d . . .
C27 C Uani 0.67063(12) 0.68851(7) 0.47782(5) 1.000 0.0298(2) d . . .
C28 C Uani 0.91780(11) 0.64398(8) 0.52310(5) 1.000 0.0353(3) d . . .
H3 H Uiso 1.07805 0.66403 0.28554 1.000 0.0260 c RU . .
H4 H Uiso 1.07849 0.55508 0.36268 1.000 0.0240 c RU . .
H7 H Uiso 0.68506 0.73996 0.10473 1.000 0.0350 c RU . .
H8 H Uiso 0.65163 0.87597 0.13379 1.000 0.0360 c RU . .
H9 H Uiso 0.72017 0.91834 0.23034 1.000 0.0320 c RU . .
H11 H Uiso 0.82294 0.57544 0.20188 1.000 0.0320 c RU . .
H12A H Uiso 0.57771 0.56821 0.16548 1.000 0.0740 c RU . .
H12B H Uiso 0.67482 0.51163 0.12562 1.000 0.0740 c RU . .
H12C H Uiso 0.61878 0.60003 0.10169 1.000 0.0740 c RU . .
H13A H Uiso 0.89323 0.64301 0.09088 1.000 0.0630 c RU . .
H13B H Uiso 0.92736 0.54939 0.11009 1.000 0.0630 c RU . .
H13C H Uiso 1.00668 0.62367 0.14655 1.000 0.0630 c RU . .
H14 H Uiso 0.85328 0.78210 0.35000 1.000 0.0350 c RU . .
H15A H Uiso 0.72461 0.88684 0.39548 1.000 0.0600 c RU . .
H15B H Uiso 0.61236 0.83687 0.35110 1.000 0.0600 c RU . .
H15C H Uiso 0.67137 0.92537 0.33221 1.000 0.0600 c RU . .
H16A H Uiso 0.93108 0.94135 0.30691 1.000 0.0770 c RU . .
H16B H Uiso 1.03834 0.86321 0.30993 1.000 0.0770 c RU . .
H16C H Uiso 0.98795 0.90328 0.36991 1.000 0.0770 c RU . .
H19 H Uiso 0.68844 0.32537 0.41954 1.000 0.0330 c RU . .
H20 H Uiso 0.63709 0.38184 0.51101 1.000 0.0350 c RU . .
H21 H Uiso 0.69338 0.51891 0.53356 1.000 0.0310 c RU . .
H23 H Uiso 0.89535 0.42721 0.31223 1.000 0.0300 c RU . .
H24A H Uiso 0.93409 0.29711 0.35816 1.000 0.0540 c RU . .
H24B H Uiso 0.88266 0.28674 0.28920 1.000 0.0540 c RU . .
H24C H Uiso 0.76893 0.27145 0.33849 1.000 0.0540 c RU . .
H25A H Uiso 0.59617 0.37895 0.28836 1.000 0.0420 c RU . .
H25B H Uiso 0.71077 0.38992 0.23886 1.000 0.0420 c RU . .
H25C H Uiso 0.65935 0.46860 0.27484 1.000 0.0420 c RU . .
H26 H Uiso 0.85546 0.66219 0.43410 1.000 0.0280 c RU . .
H27A H Uiso 0.60160 0.68329 0.44269 1.000 0.0450 c RU . .
H27B H Uiso 0.69722 0.74672 0.48381 1.000 0.0450 c RU . .
H27C H Uiso 0.62497 0.66788 0.51281 1.000 0.0450 c RU . .
H28A H Uiso 0.87449 0.62026 0.55766 1.000 0.0530 c RU . .
H28B H Uiso 0.94224 0.70210 0.53093 1.000 0.0530 c RU . .
H28C H Uiso 1.00683 0.61344 0.51557 1.000 0.0530 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Cl1 2.3061(6) . . yes
Ge1 Cl2 2.3103(5) . . yes
Ge1 C1 2.1029(7) . . yes
N1 C2 1.3600(9) . . yes
N1 C4 1.3922(9) . . yes
N1 C17 1.4357(9) . . yes
N2 C2 1.3550(9) . . yes
N2 C3 1.3906(9) . . yes
N2 C5 1.4401(10) . . yes
N3 N4 1.1363(10) . . yes
N3 C1 1.3117(9) . . yes
C1 C2 1.4203(9) . . no
C3 C4 1.3490(12) . . no
C5 C6 1.3994(11) . . no
C5 C10 1.4031(11) . . no
C6 C7 1.3951(13) . . no
C6 C11 1.5201(13) . . no
C7 C8 1.3858(14) . . no
C8 C9 1.3862(13) . . no
C9 C10 1.3969(12) . . no
C10 C14 1.5171(13) . . no
C11 C12 1.5198(19) . . no
C11 C13 1.5212(18) . . no
C14 C15 1.5328(17) . . no
C14 C16 1.5289(19) . . no
C17 C18 1.3995(10) . . no
C17 C22 1.4010(10) . . no
C18 C19 1.3970(13) . . no
C18 C23 1.5235(12) . . no
C19 C20 1.3991(16) . . no
C20 C21 1.3846(15) . . no
C21 C22 1.3963(12) . . no
C22 C26 1.5177(13) . . no
C23 C24 1.5259(14) . . no
C23 C25 1.5366(13) . . no
C26 C27 1.5313(15) . . no
C26 C28 1.5299(14) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 1.0000 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14 1.0000 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C23 H23 1.0000 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26 1.0000 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ge1 Cl2 94.32(2) . . . yes
Cl1 Ge1 C1 91.84(3) . . . yes
Cl2 Ge1 C1 92.71(2) . . . yes
C2 N1 C4 109.75(6) . . . yes
C2 N1 C17 123.64(6) . . . yes
C4 N1 C17 126.30(6) . . . yes
C2 N2 C3 110.07(6) . . . yes
C2 N2 C5 124.50(6) . . . yes
C3 N2 C5 125.43(6) . . . yes
N4 N3 C1 168.35(8) . . . yes
Ge1 C1 N3 111.39(5) . . . yes
Ge1 C1 C2 130.08(5) . . . yes
N3 C1 C2 118.50(6) . . . yes
N1 C2 N2 105.96(6) . . . yes
N1 C2 C1 129.11(6) . . . yes
N2 C2 C1 124.93(6) . . . yes
N2 C3 C4 107.04(7) . . . yes
N1 C4 C3 107.18(7) . . . yes
N2 C5 C6 117.91(7) . . . yes
N2 C5 C10 118.43(7) . . . yes
C6 C5 C10 123.65(7) . . . no
C5 C6 C7 116.97(8) . . . no
C5 C6 C11 122.55(8) . . . no
C7 C6 C11 120.46(8) . . . no
C6 C7 C8 120.86(8) . . . no
C7 C8 C9 120.82(9) . . . no
C8 C9 C10 120.74(8) . . . no
C5 C10 C9 116.91(8) . . . no
C5 C10 C14 122.32(7) . . . no
C9 C10 C14 120.77(8) . . . no
C6 C11 C12 112.43(10) . . . no
C6 C11 C13 110.01(9) . . . no
C12 C11 C13 111.66(10) . . . no
C10 C14 C15 111.69(9) . . . no
C10 C14 C16 110.51(10) . . . no
C15 C14 C16 110.30(10) . . . no
N1 C17 C18 118.29(6) . . . yes
N1 C17 C22 117.56(6) . . . yes
C18 C17 C22 124.09(7) . . . no
C17 C18 C19 116.48(8) . . . no
C17 C18 C23 120.74(7) . . . no
C19 C18 C23 122.78(8) . . . no
C18 C19 C20 120.95(9) . . . no
C19 C20 C21 120.66(10) . . . no
C20 C21 C22 120.64(9) . . . no
C17 C22 C21 117.13(7) . . . no
C17 C22 C26 122.24(7) . . . no
C21 C22 C26 120.63(7) . . . no
C18 C23 C24 112.66(8) . . . no
C18 C23 C25 111.02(7) . . . no
C24 C23 C25 110.76(8) . . . no
C22 C26 C27 112.02(8) . . . no
C22 C26 C28 110.54(8) . . . no
C27 C26 C28 110.81(8) . . . no
N2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
N1 C4 H4 126.00 . . . no
C3 C4 H4 126.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C6 C11 H11 108.00 . . . no
C12 C11 H11 107.00 . . . no
C13 C11 H11 107.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C11 C13 H13A 109.00 . . . no
C11 C13 H13B 109.00 . . . no
C11 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C10 C14 H14 108.00 . . . no
C15 C14 H14 108.00 . . . no
C16 C14 H14 108.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C14 C16 H16A 109.00 . . . no
C14 C16 H16B 109.00 . . . no
C14 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C18 C23 H23 107.00 . . . no
C24 C23 H23 107.00 . . . no
C25 C23 H23 107.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C23 C25 H25A 109.00 . . . no
C23 C25 H25B 109.00 . . . no
C23 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C22 C26 H26 108.00 . . . no
C27 C26 H26 108.00 . . . no
C28 C26 H26 108.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27B 109.00 . . . no
C26 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C26 C28 H28A 109.00 . . . no
C26 C28 H28B 109.00 . . . no
C26 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Ge1 C1 N3 47.77(5) . . . . no
Cl1 Ge1 C1 C2 -134.41(6) . . . . no
Cl2 Ge1 C1 N3 -46.64(5) . . . . no
Cl2 Ge1 C1 C2 131.18(6) . . . . no
C4 N1 C2 N2 0.55(8) . . . . no
C4 N1 C2 C1 -179.22(7) . . . . no
C17 N1 C2 N2 174.43(6) . . . . no
C17 N1 C2 C1 -5.35(11) . . . . no
C2 N1 C4 C3 -0.60(9) . . . . no
C17 N1 C4 C3 -174.27(7) . . . . no
C2 N1 C17 C18 97.17(8) . . . . no
C2 N1 C17 C22 -80.09(9) . . . . no
C4 N1 C17 C18 -89.99(9) . . . . no
C4 N1 C17 C22 92.75(9) . . . . no
C3 N2 C2 N1 -0.31(8) . . . . no
C3 N2 C2 C1 179.48(7) . . . . no
C5 N2 C2 N1 179.09(7) . . . . no
C5 N2 C2 C1 -1.13(11) . . . . no
C2 N2 C3 C4 -0.05(9) . . . . no
C5 N2 C3 C4 -179.44(7) . . . . no
C2 N2 C5 C6 -88.13(9) . . . . no
C2 N2 C5 C10 90.57(9) . . . . no
C3 N2 C5 C6 91.17(10) . . . . no
C3 N2 C5 C10 -90.12(10) . . . . no
Ge1 C1 C2 N1 179.48(6) . . . . no
Ge1 C1 C2 N2 -0.26(11) . . . . no
N3 C1 C2 N1 -2.83(11) . . . . no
N3 C1 C2 N2 177.44(7) . . . . no
N2 C3 C4 N1 0.39(9) . . . . no
N2 C5 C6 C7 176.61(8) . . . . no
N2 C5 C6 C11 -4.92(12) . . . . no
C10 C5 C6 C7 -2.02(13) . . . . no
C10 C5 C6 C11 176.45(8) . . . . no
N2 C5 C10 C9 -177.54(7) . . . . no
N2 C5 C10 C14 2.91(12) . . . . no
C6 C5 C10 C9 1.08(12) . . . . no
C6 C5 C10 C14 -178.47(8) . . . . no
C5 C6 C7 C8 0.78(15) . . . . no
C11 C6 C7 C8 -177.73(10) . . . . no
C5 C6 C11 C12 124.54(11) . . . . no
C5 C6 C11 C13 -110.35(11) . . . . no
C7 C6 C11 C12 -57.04(13) . . . . no
C7 C6 C11 C13 68.07(13) . . . . no
C6 C7 C8 C9 1.33(16) . . . . no
C7 C8 C9 C10 -2.32(16) . . . . no
C8 C9 C10 C5 1.12(14) . . . . no
C8 C9 C10 C14 -179.32(9) . . . . no
C5 C10 C14 C15 -123.96(10) . . . . no
C5 C10 C14 C16 112.85(11) . . . . no
C9 C10 C14 C15 56.51(12) . . . . no
C9 C10 C14 C16 -66.69(13) . . . . no
N1 C17 C18 C19 -174.20(7) . . . . no
N1 C17 C18 C23 5.21(10) . . . . no
C22 C17 C18 C19 2.86(11) . . . . no
C22 C17 C18 C23 -177.72(7) . . . . no
N1 C17 C22 C21 174.99(7) . . . . no
N1 C17 C22 C26 -5.16(10) . . . . no
C18 C17 C22 C21 -2.09(11) . . . . no
C18 C17 C22 C26 177.75(7) . . . . no
C17 C18 C19 C20 -1.45(13) . . . . no
C23 C18 C19 C20 179.15(8) . . . . no
C17 C18 C23 C24 148.93(8) . . . . no
C17 C18 C23 C25 -86.19(9) . . . . no
C19 C18 C23 C24 -31.69(11) . . . . no
C19 C18 C23 C25 93.19(10) . . . . no
C18 C19 C20 C21 -0.61(14) . . . . no
C19 C20 C21 C22 1.44(14) . . . . no
C20 C21 C22 C17 -0.14(12) . . . . no
C20 C21 C22 C26 -179.98(9) . . . . no
C17 C22 C26 C27 115.29(9) . . . . no
C17 C22 C26 C28 -120.60(8) . . . . no
C21 C22 C26 C27 -64.87(10) . . . . no
C21 C22 C26 C28 59.24(10) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C3 H3 Cl1 0.9500 2.8200 3.4987(8) 129.00 1_655 yes
C3 H3 Cl2 0.9500 2.8000 3.5134(9) 132.00 1_655 yes
C11 H11 N2 1.0000 2.3800 2.8936(11) 111.00 . yes
C14 H14 N2 1.0000 2.4000 2.9006(12) 110.00 . yes
C23 H23 N1 1.0000 2.4900 2.8615(11) 101.00 . yes
C26 H26 N1 1.0000 2.3700 2.8772(11) 110.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;
_smtbx_masks_special_details     
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 740Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O] (THF) per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.225 0.000 0.500 370.3 78.7 '2 C4H8O'
2 -0.775 0.500 0.000 370.3 78.7 '2 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

