# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2122989'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;Wuerzburg University
Germany
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        N4Ge2Cl2
_chemical_name_common            ?
_chemical_melting_point          'not tested'
_chemical_formula_moiety         "'C42 H50 Cl2 Ge2 N4"
_chemical_formula_sum            "'C42 H50 Cl2 Ge2 N4"
_chemical_formula_weight         826.94

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        monoclinic
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'
'-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                   20.526(6)
_cell_length_b                   8.661(3)
_cell_length_c                   22.968(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.352(14)
_cell_angle_gamma                90
_cell_volume                     4003(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.04


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.669
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_T_max  0.7453
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0480
1.00 0.00 0.00 0.0250
-1.00 0.00 -1.00 0.0390
0.00 0.00 -1.00 0.0420
0.00 0.00 1.00 0.0390
-1.00 -1.00 -1.00 0.2200
1.00 1.00 1.00 0.1610
-1.00 -1.00 0.00 0.2340
0.00 -1.00 -1.00 0.2310
-1.00 -1.00 1.00 0.2360
0.00 1.00 0.00 0.1900
0.00 -1.00 0.00 0.2470
1.00 -1.00 -1.00 0.2170
-1.00 1.00 1.00 0.1730
-1.00 0.00 1.00 0.0550
1.00 0.00 -1.00 0.0360
-1.00 1.00 -1.00 0.1740
1.00 -1.00 1.00 0.2160

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            30774
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         26.073
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3970
_reflns_number_gt                3571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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     
'w=1/[σ²(Fo²)+(0.0230P)²+5.2464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3970
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1_1 Ge 0.56709(2) 0.78163(2) 0.28448(2) 0.01385(6) Uani 1 1 d . . . . .
Cl2_1 Cl 0.60715(2) 0.76682(6) 0.19830(2) 0.02389(11) Uani 1 1 d . . . . .
N3_1 N 0.54980(7) 0.55434(16) 0.28529(6) 0.0127(3) Uani 1 1 d . . . . .
C4_1 C 0.500000 0.4752(3) 0.250000 0.0128(5) Uani 1 2 d S T P . .
C5_1 C 0.500000 0.3097(3) 0.250000 0.0149(5) Uani 1 2 d S T P . .
C6_1 C 0.54920(9) 0.2323(2) 0.29094(8) 0.0180(4) Uani 1 1 d . . . . .
H6_1 H 0.548684 0.122801 0.293000 0.022 Uiso 1 1 calc R U . . .
C7_1 C 0.59805(9) 0.3138(2) 0.32801(7) 0.0170(4) Uani 1 1 d . . . . .
H7_1 H 0.630492 0.260477 0.356056 0.020 Uiso 1 1 calc R U . . .
C8_1 C 0.60006(8) 0.4738(2) 0.32455(7) 0.0142(3) Uani 1 1 d . . . . .
C9_1 C 0.65026(8) 0.5685(2) 0.35656(7) 0.0152(3) Uani 1 1 d . . . . .
C10_1 C 0.70422(9) 0.5102(2) 0.40503(8) 0.0221(4) Uani 1 1 d . . . . .
H10A_1 H 0.694483 0.403542 0.414722 0.033 Uiso 1 1 calc R U . . .
H10B_1 H 0.706793 0.575166 0.440337 0.033 Uiso 1 1 calc R U . . .
H10C_1 H 0.746765 0.513637 0.391782 0.033 Uiso 1 1 calc R U . . .
N11_1 N 0.64698(7) 0.71741(17) 0.34146(6) 0.0147(3) Uani 1 1 d . . . . .
C1_2 C 0.68758(8) 0.8363(2) 0.37451(7) 0.0160(3) Uani 1 1 d . . . . .
C2_2 C 0.74597(8) 0.8828(2) 0.35625(8) 0.0192(4) Uani 1 1 d . . . . .
C3_2 C 0.78049(9) 1.0084(2) 0.38508(8) 0.0233(4) Uani 1 1 d . . . . .
H3_2 H 0.819979 1.042433 0.373356 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.75838(9) 1.0844(2) 0.43047(8) 0.0241(4) Uani 1 1 d . . . . .
H4_2 H 0.782354 1.170578 0.449303 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.70135(9) 1.0350(2) 0.44843(8) 0.0212(4) Uani 1 1 d . . . . .
H5_2 H 0.686819 1.087388 0.479923 0.025 Uiso 1 1 calc R U . . .
C6_2 C 0.66479(8) 0.9099(2) 0.42122(7) 0.0167(4) Uani 1 1 d . . . . .
C7_2 C 0.77115(9) 0.8018(2) 0.30650(8) 0.0229(4) Uani 1 1 d . . . . .
H7_2 H 0.740537 0.713726 0.292633 0.027 Uiso 1 1 calc R U . . .
C8_2 C 0.84111(10) 0.7359(3) 0.32756(9) 0.0334(5) Uani 1 1 d . . . . .
H8A_2 H 0.855419 0.683351 0.294425 0.050 Uiso 1 1 calc R U . . .
H8B_2 H 0.840609 0.662039 0.359803 0.050 Uiso 1 1 calc R U . . .
H8C_2 H 0.872026 0.820021 0.341921 0.050 Uiso 1 1 calc R U . . .
C9_2 C 0.76998(10) 0.9105(3) 0.25387(9) 0.0316(5) Uani 1 1 d . . . . .
H9A_2 H 0.780425 0.852224 0.220295 0.047 Uiso 1 1 calc R U . . .
H9B_2 H 0.803053 0.992280 0.265169 0.047 Uiso 1 1 calc R U . . .
H9C_2 H 0.725725 0.956674 0.242397 0.047 Uiso 1 1 calc R U . . .
C10_2 C 0.60346(9) 0.8554(2) 0.44355(8) 0.0192(4) Uani 1 1 d . . . . .
H10_2 H 0.586686 0.759963 0.420977 0.023 Uiso 1 1 calc R U . . .
C11_2 C 0.54761(10) 0.9750(3) 0.43265(9) 0.0298(5) Uani 1 1 d . . . . .
H11A_2 H 0.536235 0.999365 0.390194 0.045 Uiso 1 1 calc R U . . .
H11B_2 H 0.562347 1.069029 0.455129 0.045 Uiso 1 1 calc R U . . .
H11C_2 H 0.508454 0.933161 0.445631 0.045 Uiso 1 1 calc R U . . .
C12_2 C 0.62119(11) 0.8128(3) 0.50954(8) 0.0301(5) Uani 1 1 d . . . . .
H12A_2 H 0.582338 0.767106 0.521813 0.045 Uiso 1 1 calc R U . . .
H12B_2 H 0.634782 0.905900 0.533052 0.045 Uiso 1 1 calc R U . . .
H12C_2 H 0.657785 0.738144 0.515962 0.045 Uiso 1 1 calc R U . . .
C1_3 C 0.49367(11) 0.5192(3) 0.43926(9) 0.0327(5) Uani 1 1 d . . . . .
H1_3 H 0.489379 0.532201 0.397609 0.039 Uiso 1 1 calc R U . . .
C2_3 C 0.45336(10) 0.6015(3) 0.46966(10) 0.0324(5) Uani 1 1 d . . . . .
H2_3 H 0.421290 0.671341 0.448952 0.039 Uiso 1 1 calc R U . . .
C3_3 C 0.45972(11) 0.5820(3) 0.53031(10) 0.0330(5) Uani 1 1 d . . . . .
H3_3 H 0.431893 0.638560 0.551142 0.040 Uiso 1 1 calc R 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
Ge1_1 N11_1 1.9663(15) . ?
Ge1_1 N3_1 2.0011(16) . ?
Ge1_1 Cl2_1 2.2916(7) . ?
Ge1_1 Ge1_1 2.8944(9) 2_655 ?
N3_1 C4_1 1.3584(18) . ?
N3_1 C8_1 1.414(2) . ?
C4_1 C5_1 1.434(3) . ?
C5_1 C6_1 1.407(2) 2_655 ?
C5_1 C6_1 1.407(2) . ?
C6_1 C7_1 1.375(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.389(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.406(2) . ?
C9_1 N11_1 1.334(2) . ?
C9_1 C10_1 1.495(2) . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
N11_1 C1_2 1.443(2) . ?
C1_2 C2_2 1.404(2) . ?
C1_2 C6_2 1.405(2) . ?
C2_2 C3_2 1.392(3) . ?
C2_2 C7_2 1.516(3) . ?
C3_2 C4_2 1.383(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.383(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.394(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C10_2 1.525(2) . ?
C7_2 C9_2 1.528(3) . ?
C7_2 C8_2 1.533(3) . ?
C7_2 H7_2 1.0000 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C11_2 1.529(3) . ?
C10_2 C12_2 1.533(2) . ?
C10_2 H10_2 1.0000 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C1_3 C2_3 1.381(3) . ?
C1_3 C3_3 1.382(3) 5_666 ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.384(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 H3_3 0.9500 . ?

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
N11_1 Ge1_1 N3_1 80.90(6) . . ?
N11_1 Ge1_1 Cl2_1 99.50(5) . . ?
N3_1 Ge1_1 Cl2_1 92.71(4) . . ?
N11_1 Ge1_1 Ge1_1 160.62(4) . 2_655 ?
N3_1 Ge1_1 Ge1_1 81.58(4) . 2_655 ?
Cl2_1 Ge1_1 Ge1_1 89.53(3) . 2_655 ?
C4_1 N3_1 C8_1 120.04(15) . . ?
C4_1 N3_1 Ge1_1 127.21(12) . . ?
C8_1 N3_1 Ge1_1 112.52(11) . . ?
N3_1 C4_1 N3_1 119.4(2) 2_655 . ?
N3_1 C4_1 C5_1 120.30(11) 2_655 . ?
N3_1 C4_1 C5_1 120.30(11) . . ?
C6_1 C5_1 C6_1 123.1(2) 2_655 . ?
C6_1 C5_1 C4_1 118.45(11) 2_655 . ?
C6_1 C5_1 C4_1 118.45(11) . . ?
C7_1 C6_1 C5_1 120.62(17) . . ?
C7_1 C6_1 H6_1 119.7 . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C6_1 C7_1 C8_1 120.16(16) . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C8_1 C7_1 H7_1 119.9 . . ?
C7_1 C8_1 C9_1 125.40(16) . . ?
C7_1 C8_1 N3_1 120.18(15) . . ?
C9_1 C8_1 N3_1 114.40(15) . . ?
N11_1 C9_1 C8_1 115.73(15) . . ?
N11_1 C9_1 C10_1 120.83(16) . . ?
C8_1 C9_1 C10_1 123.44(16) . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C9_1 N11_1 C1_2 123.98(14) . . ?
C9_1 N11_1 Ge1_1 116.07(11) . . ?
C1_2 N11_1 Ge1_1 117.89(11) . . ?
C2_2 C1_2 C6_2 122.00(16) . . ?
C2_2 C1_2 N11_1 119.07(15) . . ?
C6_2 C1_2 N11_1 118.75(15) . . ?
C3_2 C2_2 C1_2 117.79(17) . . ?
C3_2 C2_2 C7_2 120.18(16) . . ?
C1_2 C2_2 C7_2 122.02(16) . . ?
C4_2 C3_2 C2_2 121.24(17) . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C3_2 C4_2 C5_2 120.01(17) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 121.27(17) . . ?
C4_2 C5_2 H5_2 119.4 . . ?
C6_2 C5_2 H5_2 119.4 . . ?
C5_2 C6_2 C1_2 117.66(16) . . ?
C5_2 C6_2 C10_2 119.82(16) . . ?
C1_2 C6_2 C10_2 122.50(16) . . ?
C2_2 C7_2 C9_2 110.90(17) . . ?
C2_2 C7_2 C8_2 111.83(16) . . ?
C9_2 C7_2 C8_2 110.31(16) . . ?
C2_2 C7_2 H7_2 107.9 . . ?
C9_2 C7_2 H7_2 107.9 . . ?
C8_2 C7_2 H7_2 107.9 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_2 C10_2 C11_2 112.15(15) . . ?
C6_2 C10_2 C12_2 110.86(15) . . ?
C11_2 C10_2 C12_2 110.46(16) . . ?
C6_2 C10_2 H10_2 107.7 . . ?
C11_2 C10_2 H10_2 107.7 . . ?
C12_2 C10_2 H10_2 107.7 . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C2_3 C1_3 C3_3 119.72(19) . 5_666 ?
C2_3 C1_3 H1_3 120.1 . . ?
C3_3 C1_3 H1_3 120.1 5_666 . ?
C1_3 C2_3 C3_3 119.9(2) . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C3_3 C2_3 120.3(2) 5_666 . ?
C1_3 C3_3 H3_3 119.8 5_666 . ?
C2_3 C3_3 H3_3 119.8 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.054



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: C6H6'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaDi150_MaDi_a
_database_code_depnum_ccdc_archive 'CCDC 2122993'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;Wuerzburg University
Germany
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        N4Ge2
_chemical_name_common            ?
_chemical_melting_point          '140.7 decompose'
_chemical_formula_moiety         'C36 H44 Ge2 N4'
_chemical_formula_sum            'C36 H44 Ge2 N4'
_chemical_formula_weight         677.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7642(2)
_cell_length_b                   13.1954(5)
_cell_length_c                   15.0164(5)
_cell_angle_alpha                102.398(3)
_cell_angle_beta                 95.121(2)
_cell_angle_gamma                97.325(3)
_cell_volume                     1670.03(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15938
_cell_measurement_theta_min      3.0140
_cell_measurement_theta_max      72.9810


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    2.436
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0720
-1 0 1 0.0614
-1 1 1 0.0164
1 -1 -1 0.0010
0 0 1 0.0710
0 1 1 0.0809
0 -1 -1 0.0874
0 1 0 0.0893
0 -1 0 0.0827
1 0 1 0.0997
-1 2 -2 0.0390
1 -2 2 0.0511
0 -1 2 0.0510
0 1 -2 0.0337
-2 -2 -1 0.1132
2 2 1 0.1059
1 2 0 0.1063
-1 -2 0 0.1063
-1 2 -1 0.0366
1 -2 1 0.0387

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    -95.00 -60.00   0.50    1.00    --  -46.00 -49.00-127.38   70
   2  ω    -99.00 -64.00   0.50    1.00    --  -50.00 -49.00 164.92   70
   3  ω   -102.00 -67.00   0.50    1.00    --  -54.00 -52.00  72.09   70
   4  ω   -103.00 -68.00   0.50    1.00    --  -54.00 -50.00 104.10   70
   5  ω   -103.00 -68.00   0.50    1.00    --  -54.00 -50.00-160.16   70
   6  ω   -103.00 -68.00   0.50    1.00    --  -54.00 -50.00  49.28   70
   7  ω   -107.00 -72.00   0.50    1.00    --  -58.00 -47.00  32.20   70
   8  ω     16.00  66.00   0.50    1.00    --   58.41 -95.00-180.00  100
   9  ω    -88.00 -14.00   0.50    1.00    --  -60.06 126.00 -30.00  148
  10  ω   -111.00 -76.00   0.50    1.00    --  -62.00 -50.00 -22.98   70
  11  ω   -112.00 -75.00   0.50    1.00    --  -62.00 -46.00 -75.71   74
  12  ω   -119.00 -84.00   0.50    1.00    --  -70.00 -48.00 -92.68   70
  13  ω   -124.00 -86.00   0.50    1.00    --  -74.00 -43.00 -44.65   76
  14  ω    -96.00 -28.00   0.50    1.00    --  -76.33 112.00  90.00  136
  15  ω    -96.00 -28.00   0.50    1.00    --  -76.33 112.00-150.00  136
  16  ω    -96.00 -28.00   0.50    1.00    --  -76.33 112.00 -30.00  136
  17  ω   -130.00 -91.00   0.50    1.00    --  -79.50 -40.00-102.65   78
  18  ω   -128.00 -93.00   0.50    1.00    --  -79.50-120.00-129.90   70
  19  ω   -128.00 -92.00   0.50    1.00    --  -79.50-123.00 -88.28   72
  20  ω   -128.00 -90.00   0.50    1.00    --  -79.50-126.00  24.63   76
  21  ω   -127.00 -92.00   0.50    1.00    --  -79.50 -54.00 -39.31   70
  22  ω   -126.00 -92.00   0.50    1.00    --  -79.50 -57.00 -10.01   68
  23  ω   -129.00 -92.00   0.50    1.00    --  -79.50 -44.00 156.71   74
  24  ω   -127.00 -92.00   0.50    1.00    --  -79.50 -55.00-138.27   70
  25  ω   -130.00 -91.00   0.50    1.00    --  -79.50 -41.00-168.92   78
  26  ω   -130.00 -92.00   0.50    1.00    --  -79.50 -42.00-126.57   76
  27  ω   -129.00 -93.00   0.50    1.00    --  -79.50 -47.00  90.28   72
  28  ω     34.00 100.00   0.50    1.00    --   82.37-112.00-150.00  132
  29  ω     40.00  90.00   0.50    1.00    --   82.37 -95.00  90.00  100
  30  ω     40.00  90.00   0.50    1.00    --   82.37 -95.00-150.00  100
  31  ω     34.00 100.00   0.50    1.00    --   82.37-112.00  60.00  132
  32  ω     34.00 100.00   0.50    1.00    --   82.37-112.00-180.00  132
  33  ω     40.00  90.00   0.50    1.00    --   82.37 -95.00  60.00  100
  34  ω     34.00 100.00   0.50    1.00    --   82.37-112.00 -60.00  132
  35  ω     34.00 100.00   0.50    1.00    --   82.37-112.00 -90.00  132
  36  ω     34.00 100.00   0.50    1.00    --   82.37-112.00 120.00  132
  37  ω     34.00 100.00   0.50    1.00    --   82.37-112.00   0.00  132
  38  ω     46.00 133.00   0.50    1.00    --   82.37  15.00 150.00  174
  39  ω     34.00 100.00   0.50    1.00    --   82.37-112.00-120.00  132
  40  ω     39.00 110.00   0.50    1.00    --   85.25-139.00   7.56  142
  41  ω    -34.00  -8.00   0.50    1.00    --  -10.00 117.00 174.56   52
  42  ω     30.00  56.00   0.50    1.00    --   18.00  60.00 114.36   52
  43  ω     34.00  60.00   0.50    1.00    --   22.00  59.00 158.89   52
  44  ω     34.00  60.00   0.50    1.00    --   22.00  57.00  55.99   52
  45  ω     34.00  60.00   0.50    1.00    --   22.00  57.00   8.70   52
  46  ω    -75.00 -40.00   0.50    1.00    --  -26.00 -48.00-111.69   70
  47  ω    -88.00 -14.00   0.50    1.00    --  -60.06 126.00-180.00  148
  48  ω   -120.00 -82.00   0.50    1.00    --  -70.00 -43.00   8.04   76
  49  ω   -129.00 -93.00   0.50    1.00    --  -79.50 -48.00 -60.28   72
  50  ω   -129.00 -93.00   0.50    1.00    --  -79.50 -47.00 134.49   72
  51  ω   -128.00 -92.00   0.50    1.00    --  -79.50-122.00 -61.57   72
  52  ω   -128.00 -94.00   0.50    1.00    --  -79.50-119.00  54.73   68

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            32360
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6311
_reflns_number_gt                5506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.1204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6311
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1_1 Ge 0.70795(3) 0.70789(2) 0.73739(2) 0.02416(9) Uani 1 1 d . . . . .
Ge2_1 Ge 0.51025(3) 0.52697(2) 0.77127(2) 0.02287(8) Uani 1 1 d . . . . .
N3_1 N 0.7284(2) 0.60465(14) 0.62691(12) 0.0209(4) Uani 1 1 d . . . . .
C4_1 C 0.8340(2) 0.64582(17) 0.57252(15) 0.0223(4) Uani 1 1 d . . . . .
C5_1 C 0.8580(3) 0.58415(18) 0.48733(15) 0.0249(5) Uani 1 1 d . . . . .
H5_1 H 0.928338 0.612495 0.451174 0.030 Uiso 1 1 calc R U . . .
C6_1 C 0.7822(3) 0.48519(18) 0.45656(15) 0.0242(5) Uani 1 1 d . . . . .
H6_1 H 0.797046 0.445158 0.398227 0.029 Uiso 1 1 calc R U . . .
C7_1 C 0.6799(2) 0.44067(17) 0.51151(15) 0.0215(4) Uani 1 1 d . . . . .
C8_1 C 0.6053(3) 0.33408(18) 0.48304(15) 0.0241(5) Uani 1 1 d . . . . .
H8_1 H 0.620745 0.292412 0.425520 0.029 Uiso 1 1 calc R U . . .
C9_1 C 0.5133(3) 0.29248(18) 0.53743(16) 0.0243(5) Uani 1 1 d . . . . .
H9_1 H 0.465185 0.221368 0.518350 0.029 Uiso 1 1 calc R U . . .
C10_1 C 0.4880(2) 0.35401(17) 0.62270(15) 0.0205(4) Uani 1 1 d . . . . .
N11_1 N 0.5607(2) 0.45989(14) 0.65213(12) 0.0198(4) Uani 1 1 d . . . . .
C12_1 C 0.6562(2) 0.50155(16) 0.59607(14) 0.0188(4) Uani 1 1 d . . . . .
C13_1 C 0.9043(3) 0.74815(18) 0.60924(15) 0.0246(5) Uani 1 1 d . . . . .
N14_1 N 0.8565(2) 0.79306(14) 0.69077(13) 0.0231(4) Uani 1 1 d . . . . .
C15_1 C 1.0227(3) 0.8085(2) 0.56591(18) 0.0323(5) Uani 1 1 d . . . . .
H15A_1 H 1.066642 0.759448 0.520104 0.048 Uiso 1 1 calc R U . . .
H15B_1 H 1.105429 0.848337 0.613381 0.048 Uiso 1 1 calc R U . . .
H15C_1 H 0.972928 0.856996 0.536021 0.048 Uiso 1 1 calc R U . . .
C16_1 C 0.3953(2) 0.31927(17) 0.68329(15) 0.0214(4) Uani 1 1 d . . . . .
N17_1 N 0.3934(2) 0.39350(14) 0.76169(12) 0.0201(4) Uani 1 1 d . . . . .
C18_1 C 0.2997(3) 0.21265(18) 0.66689(17) 0.0289(5) Uani 1 1 d . . . . .
H18A_1 H 0.320317 0.168955 0.608990 0.043 Uiso 1 1 calc R U . . .
H18B_1 H 0.189520 0.219771 0.663480 0.043 Uiso 1 1 calc R U . . .
H18C_1 H 0.326917 0.179654 0.717509 0.043 Uiso 1 1 calc R U . . .
C1_2 C 0.9120(3) 0.90182(17) 0.73488(16) 0.0233(5) Uani 1 1 d . . . . .
C2_2 C 0.8397(3) 0.98038(18) 0.70644(16) 0.0268(5) Uani 1 1 d . . . . .
C3_2 C 0.8916(3) 1.08457(19) 0.75139(17) 0.0325(5) Uani 1 1 d . . . . .
H3_2 H 0.842595 1.138545 0.733580 0.039 Uiso 1 1 calc R U . . .
C4_2 C 1.0124(3) 1.11064(19) 0.82105(18) 0.0348(6) Uani 1 1 d . . . . .
H4_2 H 1.047517 1.182146 0.850409 0.042 Uiso 1 1 calc R U . . .
C5_2 C 1.0826(3) 1.03201(19) 0.84826(17) 0.0319(5) Uani 1 1 d . . . . .
H5_2 H 1.166126 1.050508 0.896436 0.038 Uiso 1 1 calc R U . . .
C6_2 C 1.0337(3) 0.92674(18) 0.80663(16) 0.0268(5) Uani 1 1 d . . . . .
C7_2 C 0.7061(3) 0.9539(2) 0.63001(17) 0.0308(5) Uani 1 1 d . . . . .
H7_2 H 0.704494 0.879438 0.596646 0.037 Uiso 1 1 calc R U . . .
C8_2 C 0.7252(3) 1.0223(2) 0.56014(19) 0.0423(7) Uani 1 1 d . . . . .
H8A_2 H 0.642536 0.997258 0.508698 0.063 Uiso 1 1 calc R U . . .
H8B_2 H 0.826087 1.018198 0.537311 0.063 Uiso 1 1 calc R U . . .
H8C_2 H 0.719243 1.095290 0.589687 0.063 Uiso 1 1 calc R U . . .
C9_2 C 0.5531(3) 0.9605(3) 0.6693(2) 0.0476(7) Uani 1 1 d . . . . .
H9A_2 H 0.467491 0.936295 0.619532 0.071 Uiso 1 1 calc R U . . .
H9B_2 H 0.549055 1.033355 0.700071 0.071 Uiso 1 1 calc R U . . .
H9C_2 H 0.544065 0.916037 0.713723 0.071 Uiso 1 1 calc R U . . .
C10_2 C 1.1123(3) 0.8429(2) 0.84003(18) 0.0326(5) Uani 1 1 d . . . . .
H10_2 H 1.058016 0.772880 0.803909 0.039 Uiso 1 1 calc R U . . .
C11_2 C 1.0956(4) 0.8479(3) 0.9404(2) 0.0481(7) Uani 1 1 d . . . . .
H11A_2 H 1.142367 0.791227 0.959666 0.072 Uiso 1 1 calc R U . . .
H11B_2 H 0.985466 0.839955 0.948874 0.072 Uiso 1 1 calc R U . . .
H11C_2 H 1.148166 0.915749 0.977655 0.072 Uiso 1 1 calc R U . . .
C12_2 C 1.2818(3) 0.8510(3) 0.8228(3) 0.0545(8) Uani 1 1 d . . . . .
H12A_2 H 1.326160 0.792165 0.839479 0.082 Uiso 1 1 calc R U . . .
H12B_2 H 1.339301 0.917302 0.860225 0.082 Uiso 1 1 calc R U . . .
H12C_2 H 1.288823 0.848886 0.757691 0.082 Uiso 1 1 calc R U . . .
C1_3 C 0.3039(2) 0.37433(16) 0.83359(14) 0.0199(4) Uani 1 1 d . . . . .
C2_3 C 0.3702(3) 0.33319(17) 0.90434(15) 0.0223(4) Uani 1 1 d . . . . .
C3_3 C 0.2877(3) 0.32769(17) 0.97872(15) 0.0251(5) Uani 1 1 d . . . . .
H3_3 H 0.330162 0.299979 1.027191 0.030 Uiso 1 1 calc R U . . .
C4_3 C 0.1452(3) 0.36187(18) 0.98328(16) 0.0263(5) Uani 1 1 d . . . . .
H4_3 H 0.092534 0.360128 1.035675 0.032 Uiso 1 1 calc R U . . .
C5_3 C 0.0791(3) 0.39874(17) 0.91120(15) 0.0242(5) Uani 1 1 d . . . . .
H5_3 H -0.019973 0.420381 0.914147 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.1555(2) 0.40446(16) 0.83496(15) 0.0212(4) Uani 1 1 d . . . . .
C7_3 C 0.5275(3) 0.29621(18) 0.90152(16) 0.0263(5) Uani 1 1 d . . . . .
H7_3 H 0.564936 0.303243 0.841844 0.032 Uiso 1 1 calc R U . . .
C8_3 C 0.5163(3) 0.18031(19) 0.90584(19) 0.0360(6) Uani 1 1 d . . . . .
H8A_3 H 0.617517 0.157422 0.898949 0.054 Uiso 1 1 calc R U . . .
H8B_3 H 0.439467 0.137597 0.856161 0.054 Uiso 1 1 calc R U . . .
H8C_3 H 0.484725 0.171950 0.965151 0.054 Uiso 1 1 calc R U . . .
C9_3 C 0.6444(3) 0.3650(2) 0.97868(19) 0.0340(6) Uani 1 1 d . . . . .
H9A_3 H 0.746307 0.342583 0.973628 0.051 Uiso 1 1 calc R U . . .
H9B_3 H 0.611250 0.358352 1.038053 0.051 Uiso 1 1 calc R U . . .
H9C_3 H 0.651010 0.438347 0.974047 0.051 Uiso 1 1 calc R U . . .
C10_3 C 0.0792(3) 0.44074(17) 0.75504(16) 0.0239(5) Uani 1 1 d . . . . .
H10_3 H 0.148432 0.431858 0.705357 0.029 Uiso 1 1 calc R U . . .
C11_3 C 0.0627(3) 0.55712(19) 0.78124(18) 0.0345(6) Uani 1 1 d . . . . .
H11A_3 H 0.019626 0.578806 0.727001 0.052 Uiso 1 1 calc R U . . .
H11B_3 H 0.164672 0.598827 0.804592 0.052 Uiso 1 1 calc R U . . .
H11C_3 H -0.006804 0.568278 0.828909 0.052 Uiso 1 1 calc R U . . .
C12_3 C -0.0769(3) 0.3729(2) 0.71601(19) 0.0350(6) Uani 1 1 d . . . . .
H12A_3 H -0.122050 0.397100 0.663671 0.053 Uiso 1 1 calc R U . . .
H12B_3 H -0.146993 0.378591 0.763591 0.053 Uiso 1 1 calc R U . . .
H12C_3 H -0.061816 0.299560 0.695735 0.053 Uiso 1 1 calc R 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
Ge1_1 N14_1 1.8911(19) . ?
Ge1_1 N3_1 1.9455(18) . ?
Ge1_1 Ge2_1 2.9299(4) . ?
Ge2_1 N17_1 1.8912(18) . ?
Ge2_1 N11_1 1.9341(18) . ?
N3_1 C12_1 1.387(3) . ?
N3_1 C4_1 1.420(3) . ?
C4_1 C13_1 1.384(3) . ?
C4_1 C5_1 1.410(3) . ?
C5_1 C6_1 1.351(3) . ?
C6_1 C7_1 1.427(3) . ?
C7_1 C12_1 1.397(3) . ?
C7_1 C8_1 1.430(3) . ?
C8_1 C9_1 1.348(3) . ?
C9_1 C10_1 1.414(3) . ?
C10_1 C16_1 1.383(3) . ?
C10_1 N11_1 1.418(3) . ?
N11_1 C12_1 1.385(3) . ?
C13_1 N14_1 1.367(3) . ?
C13_1 C15_1 1.505(3) . ?
N14_1 C1_2 1.446(3) . ?
C16_1 N17_1 1.363(3) . ?
C16_1 C18_1 1.502(3) . ?
N17_1 C1_3 1.436(3) . ?
C1_2 C6_2 1.400(3) . ?
C1_2 C2_2 1.402(3) . ?
C2_2 C3_2 1.393(3) . ?
C2_2 C7_2 1.515(3) . ?
C3_2 C4_2 1.374(4) . ?
C4_2 C5_2 1.387(4) . ?
C5_2 C6_2 1.390(3) . ?
C6_2 C10_2 1.524(3) . ?
C7_2 C9_2 1.517(4) . ?
C7_2 C8_2 1.531(3) . ?
C10_2 C11_2 1.516(4) . ?
C10_2 C12_2 1.525(4) . ?
C1_3 C2_3 1.407(3) . ?
C1_3 C6_3 1.408(3) . ?
C2_3 C3_3 1.393(3) . ?
C2_3 C7_3 1.521(3) . ?
C3_3 C4_3 1.384(3) . ?
C4_3 C5_3 1.389(3) . ?
C5_3 C6_3 1.388(3) . ?
C6_3 C10_3 1.517(3) . ?
C7_3 C9_3 1.522(3) . ?
C7_3 C8_3 1.536(3) . ?
C10_3 C12_3 1.528(3) . ?
C10_3 C11_3 1.530(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
N14_1 Ge1_1 N3_1 82.76(8) . . ?
N14_1 Ge1_1 Ge2_1 163.04(6) . . ?
N3_1 Ge1_1 Ge2_1 81.06(6) . . ?
N17_1 Ge2_1 N11_1 82.37(8) . . ?
N17_1 Ge2_1 Ge1_1 164.84(5) . . ?
N11_1 Ge2_1 Ge1_1 82.49(5) . . ?
C12_1 N3_1 C4_1 118.32(18) . . ?
C12_1 N3_1 Ge1_1 129.71(14) . . ?
C4_1 N3_1 Ge1_1 111.97(14) . . ?
C13_1 C4_1 C5_1 125.0(2) . . ?
C13_1 C4_1 N3_1 114.80(19) . . ?
C5_1 C4_1 N3_1 120.2(2) . . ?
C6_1 C5_1 C4_1 120.7(2) . . ?
C5_1 C6_1 C7_1 120.1(2) . . ?
C12_1 C7_1 C6_1 119.2(2) . . ?
C12_1 C7_1 C8_1 119.5(2) . . ?
C6_1 C7_1 C8_1 121.3(2) . . ?
C9_1 C8_1 C7_1 120.3(2) . . ?
C8_1 C9_1 C10_1 120.4(2) . . ?
C16_1 C10_1 C9_1 125.0(2) . . ?
C16_1 C10_1 N11_1 114.82(19) . . ?
C9_1 C10_1 N11_1 120.2(2) . . ?
C12_1 N11_1 C10_1 118.96(18) . . ?
C12_1 N11_1 Ge2_1 128.59(14) . . ?
C10_1 N11_1 Ge2_1 112.45(14) . . ?
N11_1 C12_1 N3_1 118.01(18) . . ?
N11_1 C12_1 C7_1 120.67(19) . . ?
N3_1 C12_1 C7_1 121.3(2) . . ?
N14_1 C13_1 C4_1 114.0(2) . . ?
N14_1 C13_1 C15_1 121.0(2) . . ?
C4_1 C13_1 C15_1 125.0(2) . . ?
C13_1 N14_1 C1_2 120.66(19) . . ?
C13_1 N14_1 Ge1_1 116.41(15) . . ?
C1_2 N14_1 Ge1_1 122.85(14) . . ?
N17_1 C16_1 C10_1 113.35(19) . . ?
N17_1 C16_1 C18_1 121.1(2) . . ?
C10_1 C16_1 C18_1 125.5(2) . . ?
C16_1 N17_1 C1_3 122.60(18) . . ?
C16_1 N17_1 Ge2_1 117.00(15) . . ?
C1_3 N17_1 Ge2_1 120.37(14) . . ?
C6_2 C1_2 C2_2 121.2(2) . . ?
C6_2 C1_2 N14_1 119.6(2) . . ?
C2_2 C1_2 N14_1 119.2(2) . . ?
C3_2 C2_2 C1_2 118.5(2) . . ?
C3_2 C2_2 C7_2 120.0(2) . . ?
C1_2 C2_2 C7_2 121.5(2) . . ?
C4_2 C3_2 C2_2 121.1(2) . . ?
C3_2 C4_2 C5_2 119.6(2) . . ?
C4_2 C5_2 C6_2 121.5(2) . . ?
C5_2 C6_2 C1_2 118.0(2) . . ?
C5_2 C6_2 C10_2 119.7(2) . . ?
C1_2 C6_2 C10_2 122.3(2) . . ?
C2_2 C7_2 C9_2 110.5(2) . . ?
C2_2 C7_2 C8_2 112.5(2) . . ?
C9_2 C7_2 C8_2 111.2(2) . . ?
C11_2 C10_2 C6_2 110.8(2) . . ?
C11_2 C10_2 C12_2 111.4(2) . . ?
C6_2 C10_2 C12_2 111.5(2) . . ?
C2_3 C1_3 C6_3 121.5(2) . . ?
C2_3 C1_3 N17_1 119.51(19) . . ?
C6_3 C1_3 N17_1 118.83(19) . . ?
C3_3 C2_3 C1_3 118.0(2) . . ?
C3_3 C2_3 C7_3 120.1(2) . . ?
C1_3 C2_3 C7_3 121.9(2) . . ?
C4_3 C3_3 C2_3 121.2(2) . . ?
C3_3 C4_3 C5_3 120.0(2) . . ?
C6_3 C5_3 C4_3 121.1(2) . . ?
C5_3 C6_3 C1_3 118.2(2) . . ?
C5_3 C6_3 C10_3 120.5(2) . . ?
C1_3 C6_3 C10_3 121.34(19) . . ?
C2_3 C7_3 C9_3 110.65(19) . . ?
C2_3 C7_3 C8_3 111.5(2) . . ?
C9_3 C7_3 C8_3 110.8(2) . . ?
C6_3 C10_3 C12_3 111.39(19) . . ?
C6_3 C10_3 C11_3 111.82(19) . . ?
C12_3 C10_3 C11_3 111.2(2) . . ?

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
C12_1 N3_1 C4_1 C13_1 -178.26(19) . . . . ?
Ge1_1 N3_1 C4_1 C13_1 2.0(2) . . . . ?
C12_1 N3_1 C4_1 C5_1 3.0(3) . . . . ?
Ge1_1 N3_1 C4_1 C5_1 -176.79(16) . . . . ?
C13_1 C4_1 C5_1 C6_1 -179.1(2) . . . . ?
N3_1 C4_1 C5_1 C6_1 -0.5(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.9(3) . . . . ?
C5_1 C6_1 C7_1 C12_1 1.7(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -176.2(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 -0.2(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 177.7(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.7(3) . . . . ?
C8_1 C9_1 C10_1 C16_1 179.6(2) . . . . ?
C8_1 C9_1 C10_1 N11_1 -0.7(3) . . . . ?
C16_1 C10_1 N11_1 C12_1 179.81(18) . . . . ?
C9_1 C10_1 N11_1 C12_1 0.1(3) . . . . ?
C16_1 C10_1 N11_1 Ge2_1 0.4(2) . . . . ?
C9_1 C10_1 N11_1 Ge2_1 -179.30(16) . . . . ?
C10_1 N11_1 C12_1 N3_1 -178.86(17) . . . . ?
Ge2_1 N11_1 C12_1 N3_1 0.4(3) . . . . ?
C10_1 N11_1 C12_1 C7_1 0.4(3) . . . . ?
Ge2_1 N11_1 C12_1 C7_1 179.71(15) . . . . ?
C4_1 N3_1 C12_1 N11_1 176.09(17) . . . . ?
Ge1_1 N3_1 C12_1 N11_1 -4.2(3) . . . . ?
C4_1 N3_1 C12_1 C7_1 -3.2(3) . . . . ?
Ge1_1 N3_1 C12_1 C7_1 176.53(15) . . . . ?
C6_1 C7_1 C12_1 N11_1 -178.34(19) . . . . ?
C8_1 C7_1 C12_1 N11_1 -0.4(3) . . . . ?
C6_1 C7_1 C12_1 N3_1 0.9(3) . . . . ?
C8_1 C7_1 C12_1 N3_1 178.90(19) . . . . ?
C5_1 C4_1 C13_1 N14_1 177.0(2) . . . . ?
N3_1 C4_1 C13_1 N14_1 -1.7(3) . . . . ?
C5_1 C4_1 C13_1 C15_1 -2.6(4) . . . . ?
N3_1 C4_1 C13_1 C15_1 178.7(2) . . . . ?
C4_1 C13_1 N14_1 C1_2 -176.05(19) . . . . ?
C15_1 C13_1 N14_1 C1_2 3.6(3) . . . . ?
C4_1 C13_1 N14_1 Ge1_1 0.6(3) . . . . ?
C15_1 C13_1 N14_1 Ge1_1 -179.76(17) . . . . ?
N3_1 Ge1_1 N14_1 C13_1 0.39(16) . . . . ?
Ge2_1 Ge1_1 N14_1 C13_1 18.0(3) . . . . ?
N3_1 Ge1_1 N14_1 C1_2 176.97(18) . . . . ?
Ge2_1 Ge1_1 N14_1 C1_2 -165.44(13) . . . . ?
C9_1 C10_1 C16_1 N17_1 178.5(2) . . . . ?
N11_1 C10_1 C16_1 N17_1 -1.2(3) . . . . ?
C9_1 C10_1 C16_1 C18_1 -3.3(4) . . . . ?
N11_1 C10_1 C16_1 C18_1 176.9(2) . . . . ?
C10_1 C16_1 N17_1 C1_3 179.56(18) . . . . ?
C18_1 C16_1 N17_1 C1_3 1.3(3) . . . . ?
C10_1 C16_1 N17_1 Ge2_1 1.4(2) . . . . ?
C18_1 C16_1 N17_1 Ge2_1 -176.77(16) . . . . ?
N11_1 Ge2_1 N17_1 C16_1 -0.96(15) . . . . ?
Ge1_1 Ge2_1 N17_1 C16_1 1.9(3) . . . . ?
N11_1 Ge2_1 N17_1 C1_3 -179.12(16) . . . . ?
Ge1_1 Ge2_1 N17_1 C1_3 -176.23(14) . . . . ?
C13_1 N14_1 C1_2 C6_2 -98.9(3) . . . . ?
Ge1_1 N14_1 C1_2 C6_2 84.6(2) . . . . ?
C13_1 N14_1 C1_2 C2_2 82.7(3) . . . . ?
Ge1_1 N14_1 C1_2 C2_2 -93.7(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.1(3) . . . . ?
N14_1 C1_2 C2_2 C3_2 178.2(2) . . . . ?
C6_2 C1_2 C2_2 C7_2 -178.9(2) . . . . ?
N14_1 C1_2 C2_2 C7_2 -0.6(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.1(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 179.9(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.0(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.0(4) . . . . ?
C4_2 C5_2 C6_2 C10_2 -178.8(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.9(3) . . . . ?
N14_1 C1_2 C6_2 C5_2 -179.2(2) . . . . ?
C2_2 C1_2 C6_2 C10_2 178.9(2) . . . . ?
N14_1 C1_2 C6_2 C10_2 0.6(3) . . . . ?
C3_2 C2_2 C7_2 C9_2 -77.2(3) . . . . ?
C1_2 C2_2 C7_2 C9_2 101.5(3) . . . . ?
C3_2 C2_2 C7_2 C8_2 47.8(3) . . . . ?
C1_2 C2_2 C7_2 C8_2 -133.5(2) . . . . ?
C5_2 C6_2 C10_2 C11_2 60.0(3) . . . . ?
C1_2 C6_2 C10_2 C11_2 -119.8(3) . . . . ?
C5_2 C6_2 C10_2 C12_2 -64.8(3) . . . . ?
C1_2 C6_2 C10_2 C12_2 115.5(3) . . . . ?
C16_1 N17_1 C1_3 C2_3 89.2(3) . . . . ?
Ge2_1 N17_1 C1_3 C2_3 -92.7(2) . . . . ?
C16_1 N17_1 C1_3 C6_3 -95.3(2) . . . . ?
Ge2_1 N17_1 C1_3 C6_3 82.7(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -3.1(3) . . . . ?
N17_1 C1_3 C2_3 C3_3 172.22(19) . . . . ?
C6_3 C1_3 C2_3 C7_3 177.4(2) . . . . ?
N17_1 C1_3 C2_3 C7_3 -7.3(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.2(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 179.3(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.5(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.6(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.6(3) . . . . ?
C4_3 C5_3 C6_3 C10_3 177.5(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 4.0(3) . . . . ?
N17_1 C1_3 C6_3 C5_3 -171.38(19) . . . . ?
C2_3 C1_3 C6_3 C10_3 -175.1(2) . . . . ?
N17_1 C1_3 C6_3 C10_3 9.5(3) . . . . ?
C3_3 C2_3 C7_3 C9_3 -64.8(3) . . . . ?
C1_3 C2_3 C7_3 C9_3 114.6(2) . . . . ?
C3_3 C2_3 C7_3 C8_3 59.0(3) . . . . ?
C1_3 C2_3 C7_3 C8_3 -121.5(2) . . . . ?
C5_3 C6_3 C10_3 C12_3 -56.8(3) . . . . ?
C1_3 C6_3 C10_3 C12_3 122.2(2) . . . . ?
C5_3 C6_3 C10_3 C11_3 68.3(3) . . . . ?
C1_3 C6_3 C10_3 C11_3 -112.6(2) . . . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.061



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaDi137_JiCu_a
_database_code_depnum_ccdc_archive 'CCDC 2122997'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;Wuerzburg University
Germany
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        N4Ge2Fe2
_chemical_name_common            ?
_chemical_melting_point          '259.5 decompose'
_chemical_formula_moiety         'C42 H44 Fe2 Ge2 N4 O6, 2(C6 H6)'
_chemical_formula_sum            'C54 H56 Fe2 Ge2 N4 O6'
_chemical_formula_weight         1113.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7788(3)
_cell_length_b                   21.4273(3)
_cell_length_c                   18.6581(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.811(2)
_cell_angle_gamma                90
_cell_volume                     5072.82(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22270
_cell_measurement_theta_min      3.1180
_cell_measurement_theta_max      73.6140


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    6.291
_shelx_estimated_absorpt_T_min   0.217
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0960
-1 -1 1 0.0929
1 1 -1 0.1022
0 0 1 0.0356
0 0 -1 0.0433
-1 -1 -1 0.0861
0 1 1 0.1032
0 1 0 0.1626
0 -1 1 0.1197
1 -1 -1 0.0881
-1 1 -1 0.0915
1 0 -1 0.0332
-1 0 0 0.0237
1 0 0 0.0096
1 0 1 0.0227
-1 0 -1 0.0336

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     66.00  93.00   0.50    0.50    --   46.00  52.00 -39.91   54
   2  ω     97.00 132.00   0.50    1.00    --   85.25  58.00  80.15   70
   3  ω     91.00 116.00   0.50    0.50    --   70.00  56.00 172.63   50
   4  ω     97.00 133.00   0.50    1.00    --   85.25 128.00  30.78   72
   5  ω     -5.00  20.00   0.50    0.50    --  -10.00  77.00-124.93   50
   6  ω    -76.00 -34.00   0.50    1.00    --  -79.50 103.00-178.03   84
   7  ω    -52.00 -15.00   0.50    0.50    --  -60.06 113.00   1.00   74
   8  ω    -79.00 -54.00   0.50    0.50    --  -60.06 113.00   1.00   50
   9  ω    -79.00 -52.00   0.50    1.00    --  -76.33 113.00   1.00   54
  10  ω    -90.00 -55.00   0.50    0.50    --  -69.47 113.00   1.00   70
  11  ω   -126.00-100.00   0.50    1.00    --  -79.50-109.00  92.84   52
  12  ω   -128.00-103.00   0.50    1.00    --  -79.50-115.00-164.91   50
  13  ω   -125.00 -95.00   0.50    1.00    --  -79.50-119.00-154.23   60
  14  ω   -127.00-100.00   0.50    1.00    --  -79.50-118.00 -68.59   54
  15  ω   -108.00 -79.00   0.50    0.50    --  -62.00 -48.00 -14.10   58
  16  ω   -125.00-100.00   0.50    1.00    --  -79.50 -62.00 -49.50   50
  17  ω   -121.00 -93.00   0.50    1.00    --  -79.50 -63.00-132.78   56
  18  ω   -121.00 -94.00   0.50    1.00    --  -79.50 -64.00 -66.98   54
  19  ω   -123.00 -98.00   0.50    1.00    --  -79.50 -66.00 174.72   50
  20  ω   -125.00-100.00   0.50    1.00    --  -79.50 -60.00 179.04   50
  21  ω   -122.00 -95.00   0.50    1.00    --  -79.50 -64.00 144.97   54
  22  ω   -117.00 -92.00   0.50    0.50    --  -70.00 -58.00 131.76   50
  23  ω   -123.00 -98.00   0.50    1.00    --  -79.50 -51.00  76.69   50
  24  ω   -127.00 -94.00   0.50    1.00    --  -79.50 -49.00 -30.96   66
  25  ω   -121.00 -90.00   0.50    1.00    --  -74.00 -58.00-111.59   62
  26  ω   -100.00 -74.00   0.50    0.50    --  -58.00 -48.00 -64.55   52
  27  ω     12.00  77.00   0.50    0.50    --   58.41-113.00 -90.00  130
  28  ω     57.00  82.00   0.50    0.50    --   71.12-113.00 -90.00   50
  29  ω     43.00  68.00   0.50    1.00    --   82.37-113.00 -90.00   50
  30  ω     52.00 100.00   0.50    1.00    --   82.37-112.00 -60.00   96
  31  ω     74.00 100.00   0.50    1.00    --   82.37-112.00 -30.00   52
  32  ω     43.00  70.00   0.50    1.00    --   82.37-112.00 -30.00   54
  33  ω     43.00  99.00   0.50    1.00    --   85.25-107.00  -8.91  112
  34  ω     52.00  79.00   0.50    0.50    --   71.12 -95.00 -60.00   54
  35  ω     46.00 100.00   0.50    1.00    --   82.37-112.00  30.00  108
  36  ω     73.00  98.00   0.50    1.00    --   82.37-112.00  90.00   50
  37  ω     34.00  60.00   0.50    1.00    --   82.37-112.00  90.00   52
  38  ω     41.00  75.00   0.50    1.00    --   82.37 -95.00 150.00   68
  39  ω     52.00  77.00   0.50    1.00    --   82.37 -95.00  90.00   50
  40  ω     40.00  83.00   0.50    1.00    --   82.37 -95.00  30.00   86
  41  ω     45.00  88.00   0.50    1.00    --   82.37 -95.00-120.00   86
  42  ω     40.00  86.00   0.50    1.00    --   82.37 -95.00 -60.00   92

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            48240
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.153
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.693
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9267
_reflns_number_gt                7582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_refine_special_details          
;
The two benzene solvent molecules showed disorder. The atomic displacement 
parameters (ADPs) of overlapping atoms from different PARTs (C1, C2, C3, C4, 
C5, C6 of RESIs 5/15 and 6/16) were restrained using similarity restraint 
(SIMU) and rigid body restraint (RIGU). Reflection 0 0 3 was affected by 
beamstop and omitted during refinement using the OMIT keyword.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+13.7095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         9267
_refine_ls_number_parameters     685
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.034
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1_1 Ge 0.54300(4) 0.55644(2) 0.23204(2) 0.02551(13) Uani 1 1 d . . . . .
Ge2_1 Ge 0.39557(4) 0.59640(2) 0.31942(2) 0.02375(13) Uani 1 1 d . . . . .
Fe3_1 Fe 0.43186(6) 0.64267(3) 0.21264(3) 0.02763(17) Uani 1 1 d . . . . .
Fe4_1 Fe 0.57340(6) 0.62126(3) 0.33187(3) 0.02557(17) Uani 1 1 d . . . . .
C5_1 C 0.3297(4) 0.6110(2) 0.1521(2) 0.0362(11) Uani 1 1 d . . . . .
O6_1 O 0.2603(3) 0.59120(18) 0.1135(2) 0.0547(10) Uani 1 1 d . . . . .
C7_1 C 0.5247(5) 0.6817(2) 0.1637(3) 0.0414(12) Uani 1 1 d . . . . .
O8_1 O 0.5853(3) 0.71106(18) 0.1375(2) 0.0598(11) Uani 1 1 d . . . . .
C9_1 C 0.6908(4) 0.6505(2) 0.2994(3) 0.0389(12) Uani 1 1 d . . . . .
O10_1 O 0.7644(3) 0.67320(18) 0.2812(2) 0.0562(10) Uani 1 1 d . . . . .
C11_1 C 0.6171(4) 0.5708(2) 0.4031(3) 0.0341(11) Uani 1 1 d . . . . .
O12_1 O 0.6459(3) 0.53897(16) 0.45193(19) 0.0462(9) Uani 1 1 d . . . . .
C13_1 C 0.5443(4) 0.6918(2) 0.3757(2) 0.0316(10) Uani 1 1 d . . . . .
O14_1 O 0.5277(3) 0.73919(15) 0.40240(17) 0.0419(8) Uani 1 1 d . . . . .
C15_1 C 0.3803(4) 0.7160(2) 0.2364(2) 0.0349(11) Uani 1 1 d . . . . .
O16_1 O 0.3521(3) 0.76570(15) 0.24908(19) 0.0466(9) Uani 1 1 d . . . . .
N1_2 N 0.4734(3) 0.47645(15) 0.23882(17) 0.0247(8) Uani 1 1 d . . . . .
C2_2 C 0.3906(3) 0.46305(18) 0.2761(2) 0.0240(9) Uani 1 1 d . . . . .
N3_2 N 0.3517(3) 0.50974(15) 0.31432(17) 0.0227(7) Uani 1 1 d . . . . .
C4_2 C 0.2698(3) 0.4973(2) 0.3568(2) 0.0278(9) Uani 1 1 d . . . . .
C5_2 C 0.2268(4) 0.43770(19) 0.3568(2) 0.0281(9) Uani 1 1 d . . . . .
H5_2 H 0.171562 0.429238 0.385266 0.034 Uiso 1 1 calc R U . . .
C6_2 C 0.2634(4) 0.3911(2) 0.3162(2) 0.0301(10) Uani 1 1 d . . . . .
H6_2 H 0.231409 0.351063 0.315156 0.036 Uiso 1 1 calc R U . . .
C7_2 C 0.3485(4) 0.4021(2) 0.2759(2) 0.0281(9) Uani 1 1 d . . . . .
C8_2 C 0.3942(4) 0.35516(19) 0.2361(2) 0.0302(10) Uani 1 1 d . . . . .
H8_2 H 0.366321 0.314020 0.234439 0.036 Uiso 1 1 calc R U . . .
C9_2 C 0.4789(4) 0.3691(2) 0.1999(2) 0.0314(10) Uani 1 1 d . . . . .
H9_2 H 0.509853 0.337310 0.173782 0.038 Uiso 1 1 calc R U . . .
C10_2 C 0.5194(4) 0.42892(19) 0.2011(2) 0.0270(9) Uani 1 1 d . . . . .
C11_2 C 0.6086(4) 0.4487(2) 0.1697(2) 0.0301(10) Uani 1 1 d . . . . .
N12_2 N 0.6339(3) 0.50907(17) 0.17754(18) 0.0290(8) Uani 1 1 d . . . . .
C13_2 C 0.6736(4) 0.4031(2) 0.1321(3) 0.0379(11) Uani 1 1 d . . . . .
H13A_2 H 0.629162 0.383447 0.091964 0.057 Uiso 1 1 calc R U . . .
H13B_2 H 0.702015 0.371019 0.166426 0.057 Uiso 1 1 calc R U . . .
H13C_2 H 0.731755 0.425329 0.113546 0.057 Uiso 1 1 calc R U . . .
C14_2 C 0.2423(3) 0.5486(2) 0.3968(2) 0.0259(9) Uani 1 1 d . . . . .
N15_2 N 0.2920(3) 0.60258(16) 0.38545(18) 0.0241(7) Uani 1 1 d . . . . .
C16_2 C 0.1649(4) 0.5438(2) 0.4511(2) 0.0321(10) Uani 1 1 d . . . . .
H16A_2 H 0.102120 0.521235 0.429746 0.048 Uiso 1 1 calc R U . . .
H16B_2 H 0.144852 0.585731 0.465251 0.048 Uiso 1 1 calc R U . . .
H16C_2 H 0.197342 0.521174 0.493724 0.048 Uiso 1 1 calc R U . . .
C1_3 C 0.7313(4) 0.5348(2) 0.1582(2) 0.0286(10) Uani 1 1 d . . . . .
C2_3 C 0.7292(4) 0.5701(2) 0.0943(2) 0.0327(10) Uani 1 1 d . . . . .
C3_3 C 0.8231(4) 0.5973(2) 0.0799(2) 0.0363(11) Uani 1 1 d . . . . .
H3_3 H 0.824219 0.620752 0.036838 0.044 Uiso 1 1 calc R U . . .
C4_3 C 0.9143(4) 0.5912(2) 0.1263(3) 0.0388(12) Uani 1 1 d . . . . .
H4_3 H 0.976729 0.611767 0.116108 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.9154(4) 0.5548(2) 0.1883(3) 0.0365(11) Uani 1 1 d . . . . .
H5_3 H 0.979373 0.549591 0.219274 0.044 Uiso 1 1 calc R U . . .
C6_3 C 0.8242(4) 0.5260(2) 0.2053(2) 0.0319(10) Uani 1 1 d . . . . .
C7_3 C 0.6316(4) 0.5733(2) 0.0394(2) 0.0339(11) Uani 1 1 d . . . . .
H7_3 H 0.567961 0.570052 0.065617 0.041 Uiso 1 1 calc R U . . .
C8_3 C 0.6309(5) 0.5178(2) -0.0134(3) 0.0429(12) Uani 1 1 d . . . . .
H8A_3 H 0.570314 0.521614 -0.050619 0.064 Uiso 1 1 calc R U . . .
H8B_3 H 0.625667 0.478674 0.013104 0.064 Uiso 1 1 calc R U . . .
H8C_3 H 0.696134 0.517980 -0.036151 0.064 Uiso 1 1 calc R U . . .
C9_3 C 0.6234(5) 0.6334(2) -0.0051(3) 0.0438(13) Uani 1 1 d . . . . .
H9A_3 H 0.553281 0.636034 -0.032659 0.066 Uiso 1 1 calc R U . . .
H9B_3 H 0.677140 0.633205 -0.038449 0.066 Uiso 1 1 calc R U . . .
H9C_3 H 0.634425 0.669388 0.027264 0.066 Uiso 1 1 calc R U . . .
C10_3 C 0.8308(4) 0.4837(2) 0.2721(2) 0.0392(12) Uani 1 1 d . . . . .
H10_3 H 0.758909 0.466630 0.276117 0.047 Uiso 1 1 calc R U . . .
C11_3 C 0.8672(4) 0.5196(2) 0.3410(2) 0.0402(12) Uani 1 1 d . . . . .
H11A_3 H 0.870587 0.491345 0.382438 0.060 Uiso 1 1 calc R U . . .
H11B_3 H 0.817160 0.553366 0.347059 0.060 Uiso 1 1 calc R U . . .
H11C_3 H 0.937126 0.537392 0.337716 0.060 Uiso 1 1 calc R U . . .
C12_3 C 0.9056(5) 0.4284(3) 0.2639(3) 0.0574(16) Uani 1 1 d . . . . .
H12A_3 H 0.901241 0.398739 0.303416 0.086 Uiso 1 1 calc R U . . .
H12B_3 H 0.978048 0.443832 0.265533 0.086 Uiso 1 1 calc R U . . .
H12C_3 H 0.885062 0.407599 0.217649 0.086 Uiso 1 1 calc R U . . .
C1_4 C 0.2790(3) 0.66026(19) 0.4244(2) 0.0251(9) Uani 1 1 d . . . . .
C2_4 C 0.3316(3) 0.6678(2) 0.4942(2) 0.0276(9) Uani 1 1 d . . . . .
C3_4 C 0.3252(4) 0.7260(2) 0.5269(2) 0.0331(10) Uani 1 1 d . . . . .
H3_4 H 0.360665 0.732775 0.573984 0.040 Uiso 1 1 calc R U . . .
C4_4 C 0.2682(4) 0.7737(2) 0.4918(2) 0.0354(11) Uani 1 1 d . . . . .
H4_4 H 0.266084 0.813266 0.514507 0.043 Uiso 1 1 calc R U . . .
C5_4 C 0.2140(4) 0.7648(2) 0.4243(2) 0.0319(10) Uani 1 1 d . . . . .
H5_4 H 0.173722 0.798018 0.401408 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.2178(3) 0.7075(2) 0.3891(2) 0.0280(9) Uani 1 1 d . . . . .
C7_4 C 0.3945(4) 0.6161(2) 0.5359(2) 0.0307(10) Uani 1 1 d . . . . .
H7_4 H 0.389593 0.577458 0.505648 0.037 Uiso 1 1 calc R U . . .
C8_4 C 0.3475(4) 0.6021(2) 0.6067(2) 0.0397(12) Uani 1 1 d . . . . .
H8A_4 H 0.385560 0.567200 0.631643 0.060 Uiso 1 1 calc R U . . .
H8B_4 H 0.272869 0.591181 0.595563 0.060 Uiso 1 1 calc R U . . .
H8C_4 H 0.354189 0.639149 0.637718 0.060 Uiso 1 1 calc R U . . .
C9_4 C 0.5103(4) 0.6334(2) 0.5537(2) 0.0389(12) Uani 1 1 d . . . . .
H9A_4 H 0.549226 0.597629 0.576050 0.058 Uiso 1 1 calc R U . . .
H9B_4 H 0.516745 0.668795 0.587170 0.058 Uiso 1 1 calc R U . . .
H9C_4 H 0.539347 0.644920 0.509202 0.058 Uiso 1 1 calc R U . . .
C10_4 C 0.1516(4) 0.6972(2) 0.3166(3) 0.0347(11) Uani 1 1 d . . . . .
H10_4 H 0.195109 0.673399 0.284771 0.042 Uiso 1 1 calc R U . . .
C11_4 C 0.1146(5) 0.7577(3) 0.2776(3) 0.0488(14) Uani 1 1 d . . . . .
H11A_4 H 0.081032 0.747821 0.228936 0.073 Uiso 1 1 calc R U . . .
H11B_4 H 0.175333 0.785019 0.274268 0.073 Uiso 1 1 calc R U . . .
H11C_4 H 0.063807 0.778904 0.304643 0.073 Uiso 1 1 calc R U . . .
C12_4 C 0.0539(4) 0.6588(3) 0.3256(3) 0.0499(14) Uani 1 1 d . . . . .
H12A_4 H 0.011188 0.654077 0.278725 0.075 Uiso 1 1 calc R U . . .
H12B_4 H 0.012401 0.679960 0.359275 0.075 Uiso 1 1 calc R U . . .
H12C_4 H 0.075140 0.617468 0.344728 0.075 Uiso 1 1 calc R U . . .
C1_5 C 0.8091(4) 0.7826(3) 0.0552(4) 0.0505(13) Uani 0.601(6) 1 d G U P A 1
H1_5 H 0.740925 0.768681 0.063429 0.061 Uiso 0.601(6) 1 calc R U P A 1
C2_5 C 0.8980(5) 0.7585(3) 0.0960(3) 0.0536(14) Uani 0.601(6) 1 d G U P A 1
H2_5 H 0.890612 0.728059 0.132068 0.064 Uiso 0.601(6) 1 calc R U P A 1
C3_5 C 0.9977(4) 0.7789(3) 0.0839(3) 0.0565(14) Uani 0.601(6) 1 d G U P A 1
H3_5 H 1.058435 0.762394 0.111811 0.068 Uiso 0.601(6) 1 calc R U P A 1
C4_5 C 1.0084(4) 0.8234(3) 0.0311(4) 0.0563(15) Uani 0.601(6) 1 d G U P A 1
H4_5 H 1.076572 0.837351 0.022915 0.068 Uiso 0.601(6) 1 calc R U P A 1
C5_5 C 0.9195(5) 0.8475(3) -0.0096(3) 0.0520(15) Uani 0.601(6) 1 d G U P A 1
H5_5 H 0.926886 0.877973 -0.045724 0.062 Uiso 0.601(6) 1 calc R U P A 1
C6_5 C 0.8198(4) 0.8271(3) 0.0024(3) 0.0505(14) Uani 0.601(6) 1 d G U P A 1
H6_5 H 0.759062 0.843639 -0.025469 0.061 Uiso 0.601(6) 1 calc R U P A 1
C1_15 C 0.8146(8) 0.7632(4) 0.0792(5) 0.0507(15) Uani 0.399(6) 1 d G U P A 2
H1_15 H 0.768609 0.734377 0.098126 0.061 Uiso 0.399(6) 1 calc R U P A 2
C2_15 C 0.7800(6) 0.7974(5) 0.0176(5) 0.0494(16) Uani 0.399(6) 1 d G U P A 2
H2_15 H 0.710322 0.791936 -0.005543 0.059 Uiso 0.399(6) 1 calc R U P A 2
C3_15 C 0.8474(9) 0.8397(5) -0.0101(4) 0.0514(15) Uani 0.399(6) 1 d G U P A 2
H3_15 H 0.823704 0.863030 -0.052166 0.062 Uiso 0.399(6) 1 calc R U P A 2
C4_15 C 0.9493(8) 0.8477(5) 0.0238(5) 0.0548(14) Uani 0.399(6) 1 d G U P A 2
H4_15 H 0.995373 0.876565 0.004879 0.066 Uiso 0.399(6) 1 calc R U P A 2
C5_15 C 0.9840(6) 0.8135(5) 0.0854(5) 0.0566(15) Uani 0.399(6) 1 d G U P A 2
H5_15 H 1.053661 0.819007 0.108548 0.068 Uiso 0.399(6) 1 calc R U P A 2
C6_15 C 0.9166(8) 0.7713(5) 0.1131(5) 0.0537(15) Uani 0.399(6) 1 d G U P A 2
H6_15 H 0.940281 0.747912 0.155173 0.064 Uiso 0.399(6) 1 calc R U P A 2
C1_6 C 0.0261(4) 0.8713(3) 0.4608(3) 0.0497(13) Uani 0.701(8) 1 d G U P B 1
H1_6 H 0.085506 0.856224 0.491305 0.060 Uiso 0.701(8) 1 calc R U P B 1
C2_6 C 0.0138(4) 0.9351(2) 0.4486(3) 0.0488(13) Uani 0.701(8) 1 d G U P B 1
H2_6 H 0.064823 0.963479 0.470675 0.059 Uiso 0.701(8) 1 calc R U P B 1
C3_6 C -0.0731(5) 0.9572(2) 0.4040(3) 0.0488(13) Uani 0.701(8) 1 d G U P B 1
H3_6 H -0.081524 1.000711 0.395579 0.059 Uiso 0.701(8) 1 calc R U P B 1
C4_6 C -0.1478(4) 0.9156(3) 0.3716(3) 0.0509(14) Uani 0.701(8) 1 d G U P B 1
H4_6 H -0.207188 0.930689 0.341114 0.061 Uiso 0.701(8) 1 calc R U P B 1
C5_6 C -0.1355(4) 0.8519(3) 0.3839(3) 0.0523(14) Uani 0.701(8) 1 d G U P B 1
H5_6 H -0.186507 0.823433 0.361744 0.063 Uiso 0.701(8) 1 calc R U P B 1
C6_6 C -0.0486(5) 0.8297(2) 0.4285(4) 0.0511(13) Uani 0.701(8) 1 d G U P B 1
H6_6 H -0.040161 0.786200 0.436839 0.061 Uiso 0.701(8) 1 calc R U P B 1
C1_16 C 0.0419(10) 0.8827(7) 0.4705(7) 0.0494(15) Uani 0.299(8) 1 d G U P B 2
H1_16 H 0.103181 0.883730 0.504730 0.059 Uiso 0.299(8) 1 calc R U P B 2
C2_16 C -0.0158(12) 0.8279(5) 0.4594(8) 0.0490(17) Uani 0.299(8) 1 d G U P B 2
H2_16 H 0.006062 0.791376 0.485996 0.059 Uiso 0.299(8) 1 calc R U P B 2
C3_16 C -0.1055(11) 0.8264(6) 0.4094(8) 0.0498(17) Uani 0.299(8) 1 d G U P B 2
H3_16 H -0.144932 0.788895 0.401785 0.060 Uiso 0.299(8) 1 calc R U P B 2
C4_16 C -0.1375(9) 0.8798(9) 0.3705(6) 0.0510(15) Uani 0.299(8) 1 d G U P B 2
H4_16 H -0.198808 0.878769 0.336306 0.061 Uiso 0.299(8) 1 calc R U P B 2
C5_16 C -0.0798(12) 0.9346(7) 0.3816(7) 0.0511(15) Uani 0.299(8) 1 d G U P B 2
H5_16 H -0.101690 0.971123 0.355039 0.061 Uiso 0.299(8) 1 calc R U P B 2
C6_16 C 0.0099(12) 0.9361(6) 0.4316(8) 0.0488(15) Uani 0.299(8) 1 d G U P B 2
H6_16 H 0.049305 0.973605 0.439250 0.059 Uiso 0.299(8) 1 calc R U P B 2


_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_1 N12_2 1.922(4) . ?
Ge1_1 N1_2 1.942(3) . ?
Ge1_1 Fe4_1 2.3189(8) . ?
Ge1_1 Fe3_1 2.3324(9) . ?
Ge1_1 Ge2_1 2.7693(7) . ?
Ge2_1 N15_2 1.916(3) . ?
Ge2_1 N3_2 1.939(3) . ?
Ge2_1 Fe4_1 2.3187(9) . ?
Ge2_1 Fe3_1 2.3209(8) . ?
Fe3_1 C5_1 1.758(5) . ?
Fe3_1 C15_1 1.780(5) . ?
Fe3_1 C7_1 1.789(5) . ?
Fe3_1 Fe4_1 2.7343(10) . ?
Fe4_1 C11_1 1.753(5) . ?
Fe4_1 C13_1 1.780(5) . ?
Fe4_1 C9_1 1.796(5) . ?
C5_1 O6_1 1.155(6) . ?
C7_1 O8_1 1.150(6) . ?
C9_1 O10_1 1.146(6) . ?
C11_1 O12_1 1.162(6) . ?
C13_1 O14_1 1.161(5) . ?
C15_1 O16_1 1.158(6) . ?
N1_2 C2_2 1.364(5) . ?
N1_2 C10_2 1.406(5) . ?
C2_2 N3_2 1.357(5) . ?
C2_2 C7_2 1.413(6) . ?
N3_2 C4_2 1.411(5) . ?
C4_2 C5_2 1.390(6) . ?
C4_2 C14_2 1.397(6) . ?
C5_2 C6_2 1.369(6) . ?
C6_2 C7_2 1.413(6) . ?
C7_2 C8_2 1.416(6) . ?
C8_2 C9_2 1.375(6) . ?
C9_2 C10_2 1.382(6) . ?
C10_2 C11_2 1.407(6) . ?
C11_2 N12_2 1.338(5) . ?
C11_2 C13_2 1.507(6) . ?
N12_2 C1_3 1.445(6) . ?
C14_2 N15_2 1.349(5) . ?
C14_2 C16_2 1.500(6) . ?
N15_2 C1_4 1.453(5) . ?
C1_3 C6_3 1.404(7) . ?
C1_3 C2_3 1.409(6) . ?
C2_3 C3_3 1.388(7) . ?
C2_3 C7_3 1.520(7) . ?
C3_3 C4_3 1.373(7) . ?
C4_3 C5_3 1.394(7) . ?
C5_3 C6_3 1.388(6) . ?
C6_3 C10_3 1.536(6) . ?
C7_3 C9_3 1.529(6) . ?
C7_3 C8_3 1.542(6) . ?
C10_3 C11_3 1.522(7) . ?
C10_3 C12_3 1.540(8) . ?
C1_4 C6_4 1.396(6) . ?
C1_4 C2_4 1.402(6) . ?
C2_4 C3_4 1.396(6) . ?
C2_4 C7_4 1.527(6) . ?
C3_4 C4_4 1.374(6) . ?
C4_4 C5_4 1.377(6) . ?
C5_4 C6_4 1.395(6) . ?
C6_4 C10_4 1.525(6) . ?
C7_4 C9_4 1.523(7) . ?
C7_4 C8_4 1.543(6) . ?
C10_4 C12_4 1.522(7) . ?
C10_4 C11_4 1.533(6) . ?
C1_5 C2_5 1.3900 . ?
C1_5 C6_5 1.3900 . ?
C2_5 C3_5 1.3900 . ?
C3_5 C4_5 1.3900 . ?
C4_5 C5_5 1.3900 . ?
C5_5 C6_5 1.3900 . ?
C1_15 C2_15 1.3900 . ?
C1_15 C6_15 1.3900 . ?
C2_15 C3_15 1.3900 . ?
C3_15 C4_15 1.3900 . ?
C4_15 C5_15 1.3900 . ?
C5_15 C6_15 1.3900 . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 C3_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
C1_16 C2_16 1.3900 . ?
C1_16 C6_16 1.3900 . ?
C2_16 C3_16 1.3900 . ?
C3_16 C4_16 1.3900 . ?
C4_16 C5_16 1.3900 . ?
C5_16 C6_16 1.3900 . ?

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
N12_2 Ge1_1 N1_2 83.02(14) . . ?
N12_2 Ge1_1 Fe4_1 133.41(12) . . ?
N1_2 Ge1_1 Fe4_1 120.71(10) . . ?
N12_2 Ge1_1 Fe3_1 137.00(11) . . ?
N1_2 Ge1_1 Fe3_1 115.73(11) . . ?
Fe4_1 Ge1_1 Fe3_1 72.01(3) . . ?
N12_2 Ge1_1 Ge2_1 166.13(11) . . ?
N1_2 Ge1_1 Ge2_1 83.44(10) . . ?
Fe4_1 Ge1_1 Ge2_1 53.33(2) . . ?
Fe3_1 Ge1_1 Ge2_1 53.29(2) . . ?
N15_2 Ge2_1 N3_2 83.10(14) . . ?
N15_2 Ge2_1 Fe4_1 131.52(11) . . ?
N3_2 Ge2_1 Fe4_1 119.95(11) . . ?
N15_2 Ge2_1 Fe3_1 138.23(10) . . ?
N3_2 Ge2_1 Fe3_1 116.94(10) . . ?
Fe4_1 Ge2_1 Fe3_1 72.22(3) . . ?
N15_2 Ge2_1 Ge1_1 165.83(10) . . ?
N3_2 Ge2_1 Ge1_1 83.57(10) . . ?
Fe4_1 Ge2_1 Ge1_1 53.34(2) . . ?
Fe3_1 Ge2_1 Ge1_1 53.67(2) . . ?
C5_1 Fe3_1 C15_1 103.4(2) . . ?
C5_1 Fe3_1 C7_1 109.9(2) . . ?
C15_1 Fe3_1 C7_1 90.1(2) . . ?
C5_1 Fe3_1 Ge2_1 100.22(15) . . ?
C15_1 Fe3_1 Ge2_1 92.63(14) . . ?
C7_1 Fe3_1 Ge2_1 148.25(19) . . ?
C5_1 Fe3_1 Ge1_1 100.70(15) . . ?
C15_1 Fe3_1 Ge1_1 153.81(16) . . ?
C7_1 Fe3_1 Ge1_1 91.23(17) . . ?
Ge2_1 Fe3_1 Ge1_1 73.04(3) . . ?
C5_1 Fe3_1 Fe4_1 145.77(15) . . ?
C15_1 Fe3_1 Fe4_1 100.05(16) . . ?
C7_1 Fe3_1 Fe4_1 94.54(18) . . ?
Ge2_1 Fe3_1 Fe4_1 53.85(2) . . ?
Ge1_1 Fe3_1 Fe4_1 53.77(2) . . ?
C11_1 Fe4_1 C13_1 103.9(2) . . ?
C11_1 Fe4_1 C9_1 105.5(2) . . ?
C13_1 Fe4_1 C9_1 95.0(2) . . ?
C11_1 Fe4_1 Ge2_1 98.89(16) . . ?
C13_1 Fe4_1 Ge2_1 89.17(16) . . ?
C9_1 Fe4_1 Ge2_1 153.41(17) . . ?
C11_1 Fe4_1 Ge1_1 104.32(15) . . ?
C13_1 Fe4_1 Ge1_1 148.65(15) . . ?
C9_1 Fe4_1 Ge1_1 90.29(15) . . ?
Ge2_1 Fe4_1 Ge1_1 73.33(3) . . ?
C11_1 Fe4_1 Fe3_1 147.24(16) . . ?
C13_1 Fe4_1 Fe3_1 94.44(15) . . ?
C9_1 Fe4_1 Fe3_1 99.52(17) . . ?
Ge2_1 Fe4_1 Fe3_1 53.93(2) . . ?
Ge1_1 Fe4_1 Fe3_1 54.22(2) . . ?
O6_1 C5_1 Fe3_1 177.8(5) . . ?
O8_1 C7_1 Fe3_1 173.4(5) . . ?
O10_1 C9_1 Fe4_1 175.0(5) . . ?
O12_1 C11_1 Fe4_1 177.7(4) . . ?
O14_1 C13_1 Fe4_1 177.2(4) . . ?
O16_1 C15_1 Fe3_1 175.0(4) . . ?
C2_2 N1_2 C10_2 119.9(3) . . ?
C2_2 N1_2 Ge1_1 127.4(3) . . ?
C10_2 N1_2 Ge1_1 112.6(3) . . ?
N3_2 C2_2 N1_2 117.9(3) . . ?
N3_2 C2_2 C7_2 121.3(4) . . ?
N1_2 C2_2 C7_2 120.8(4) . . ?
C2_2 N3_2 C4_2 119.9(3) . . ?
C2_2 N3_2 Ge2_1 127.6(3) . . ?
C4_2 N3_2 Ge2_1 112.5(3) . . ?
C5_2 C4_2 C14_2 126.7(4) . . ?
C5_2 C4_2 N3_2 119.5(4) . . ?
C14_2 C4_2 N3_2 113.7(4) . . ?
C6_2 C5_2 C4_2 120.6(4) . . ?
C5_2 C6_2 C7_2 120.6(4) . . ?
C2_2 C7_2 C6_2 118.0(4) . . ?
C2_2 C7_2 C8_2 118.5(4) . . ?
C6_2 C7_2 C8_2 123.5(4) . . ?
C9_2 C8_2 C7_2 120.1(4) . . ?
C8_2 C9_2 C10_2 120.6(4) . . ?
C9_2 C10_2 N1_2 120.1(4) . . ?
C9_2 C10_2 C11_2 126.3(4) . . ?
N1_2 C10_2 C11_2 113.5(4) . . ?
N12_2 C11_2 C10_2 116.3(4) . . ?
N12_2 C11_2 C13_2 122.6(4) . . ?
C10_2 C11_2 C13_2 121.1(4) . . ?
C11_2 N12_2 C1_3 123.0(4) . . ?
C11_2 N12_2 Ge1_1 114.6(3) . . ?
C1_3 N12_2 Ge1_1 121.6(3) . . ?
N15_2 C14_2 C4_2 115.9(4) . . ?
N15_2 C14_2 C16_2 121.8(4) . . ?
C4_2 C14_2 C16_2 122.3(4) . . ?
C14_2 N15_2 C1_4 124.5(3) . . ?
C14_2 N15_2 Ge2_1 114.6(3) . . ?
C1_4 N15_2 Ge2_1 120.6(3) . . ?
C6_3 C1_3 C2_3 122.1(4) . . ?
C6_3 C1_3 N12_2 118.8(4) . . ?
C2_3 C1_3 N12_2 119.1(4) . . ?
C3_3 C2_3 C1_3 117.3(5) . . ?
C3_3 C2_3 C7_3 120.7(4) . . ?
C1_3 C2_3 C7_3 121.7(4) . . ?
C4_3 C3_3 C2_3 121.8(4) . . ?
C3_3 C4_3 C5_3 120.0(5) . . ?
C6_3 C5_3 C4_3 120.8(5) . . ?
C5_3 C6_3 C1_3 117.9(4) . . ?
C5_3 C6_3 C10_3 118.7(4) . . ?
C1_3 C6_3 C10_3 123.3(4) . . ?
C2_3 C7_3 C9_3 113.7(4) . . ?
C2_3 C7_3 C8_3 109.8(4) . . ?
C9_3 C7_3 C8_3 107.9(4) . . ?
C11_3 C10_3 C6_3 111.6(4) . . ?
C11_3 C10_3 C12_3 110.0(4) . . ?
C6_3 C10_3 C12_3 110.4(4) . . ?
C6_4 C1_4 C2_4 122.3(4) . . ?
C6_4 C1_4 N15_2 118.2(4) . . ?
C2_4 C1_4 N15_2 119.4(4) . . ?
C3_4 C2_4 C1_4 117.6(4) . . ?
C3_4 C2_4 C7_4 118.6(4) . . ?
C1_4 C2_4 C7_4 123.8(4) . . ?
C4_4 C3_4 C2_4 120.7(4) . . ?
C3_4 C4_4 C5_4 120.9(4) . . ?
C4_4 C5_4 C6_4 120.7(4) . . ?
C5_4 C6_4 C1_4 117.7(4) . . ?
C5_4 C6_4 C10_4 119.9(4) . . ?
C1_4 C6_4 C10_4 122.3(4) . . ?
C9_4 C7_4 C2_4 111.9(4) . . ?
C9_4 C7_4 C8_4 109.1(4) . . ?
C2_4 C7_4 C8_4 110.0(4) . . ?
C12_4 C10_4 C6_4 110.9(4) . . ?
C12_4 C10_4 C11_4 107.4(4) . . ?
C6_4 C10_4 C11_4 113.9(4) . . ?
C2_5 C1_5 C6_5 120.0 . . ?
C1_5 C2_5 C3_5 120.0 . . ?
C2_5 C3_5 C4_5 120.0 . . ?
C5_5 C4_5 C3_5 120.0 . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C5_5 C6_5 C1_5 120.0 . . ?
C2_15 C1_15 C6_15 120.0 . . ?
C1_15 C2_15 C3_15 120.0 . . ?
C4_15 C3_15 C2_15 120.0 . . ?
C3_15 C4_15 C5_15 120.0 . . ?
C6_15 C5_15 C4_15 120.0 . . ?
C5_15 C6_15 C1_15 120.0 . . ?
C2_6 C1_6 C6_6 120.0 . . ?
C1_6 C2_6 C3_6 120.0 . . ?
C4_6 C3_6 C2_6 120.0 . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C2_16 C1_16 C6_16 120.0 . . ?
C1_16 C2_16 C3_16 120.0 . . ?
C4_16 C3_16 C2_16 120.0 . . ?
C3_16 C4_16 C5_16 120.0 . . ?
C6_16 C5_16 C4_16 120.0 . . ?
C5_16 C6_16 C1_16 120.0 . . ?

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
C10_2 N1_2 C2_2 N3_2 177.1(4) . . . . ?
Ge1_1 N1_2 C2_2 N3_2 -1.2(6) . . . . ?
C10_2 N1_2 C2_2 C7_2 -1.5(6) . . . . ?
Ge1_1 N1_2 C2_2 C7_2 -179.9(3) . . . . ?
N1_2 C2_2 N3_2 C4_2 -176.6(4) . . . . ?
C7_2 C2_2 N3_2 C4_2 2.0(6) . . . . ?
N1_2 C2_2 N3_2 Ge2_1 3.2(6) . . . . ?
C7_2 C2_2 N3_2 Ge2_1 -178.2(3) . . . . ?
C2_2 N3_2 C4_2 C5_2 -2.5(6) . . . . ?
Ge2_1 N3_2 C4_2 C5_2 177.7(3) . . . . ?
C2_2 N3_2 C4_2 C14_2 176.0(4) . . . . ?
Ge2_1 N3_2 C4_2 C14_2 -3.8(5) . . . . ?
C14_2 C4_2 C5_2 C6_2 -178.2(4) . . . . ?
N3_2 C4_2 C5_2 C6_2 0.2(6) . . . . ?
C4_2 C5_2 C6_2 C7_2 2.6(7) . . . . ?
N3_2 C2_2 C7_2 C6_2 0.7(6) . . . . ?
N1_2 C2_2 C7_2 C6_2 179.3(4) . . . . ?
N3_2 C2_2 C7_2 C8_2 -178.6(4) . . . . ?
N1_2 C2_2 C7_2 C8_2 0.0(6) . . . . ?
C5_2 C6_2 C7_2 C2_2 -3.1(6) . . . . ?
C5_2 C6_2 C7_2 C8_2 176.3(4) . . . . ?
C2_2 C7_2 C8_2 C9_2 1.2(6) . . . . ?
C6_2 C7_2 C8_2 C9_2 -178.1(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 -0.8(7) . . . . ?
C8_2 C9_2 C10_2 N1_2 -0.8(7) . . . . ?
C8_2 C9_2 C10_2 C11_2 176.5(4) . . . . ?
C2_2 N1_2 C10_2 C9_2 2.0(6) . . . . ?
Ge1_1 N1_2 C10_2 C9_2 -179.5(3) . . . . ?
C2_2 N1_2 C10_2 C11_2 -175.7(4) . . . . ?
Ge1_1 N1_2 C10_2 C11_2 2.9(5) . . . . ?
C9_2 C10_2 C11_2 N12_2 -179.9(4) . . . . ?
N1_2 C10_2 C11_2 N12_2 -2.5(6) . . . . ?
C9_2 C10_2 C11_2 C13_2 -2.4(7) . . . . ?
N1_2 C10_2 C11_2 C13_2 175.1(4) . . . . ?
C10_2 C11_2 N12_2 C1_3 170.4(4) . . . . ?
C13_2 C11_2 N12_2 C1_3 -7.1(7) . . . . ?
C10_2 C11_2 N12_2 Ge1_1 0.9(5) . . . . ?
C13_2 C11_2 N12_2 Ge1_1 -176.7(3) . . . . ?
C5_2 C4_2 C14_2 N15_2 -177.3(4) . . . . ?
N3_2 C4_2 C14_2 N15_2 4.3(6) . . . . ?
C5_2 C4_2 C14_2 C16_2 4.7(7) . . . . ?
N3_2 C4_2 C14_2 C16_2 -173.7(4) . . . . ?
C4_2 C14_2 N15_2 C1_4 -176.5(4) . . . . ?
C16_2 C14_2 N15_2 C1_4 1.5(6) . . . . ?
C4_2 C14_2 N15_2 Ge2_1 -2.8(5) . . . . ?
C16_2 C14_2 N15_2 Ge2_1 175.2(3) . . . . ?
C11_2 N12_2 C1_3 C6_3 -78.4(5) . . . . ?
Ge1_1 N12_2 C1_3 C6_3 90.4(4) . . . . ?
C11_2 N12_2 C1_3 C2_3 104.4(5) . . . . ?
Ge1_1 N12_2 C1_3 C2_3 -86.7(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.0(6) . . . . ?
N12_2 C1_3 C2_3 C3_3 176.0(4) . . . . ?
C6_3 C1_3 C2_3 C7_3 172.9(4) . . . . ?
N12_2 C1_3 C2_3 C7_3 -10.1(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.1(7) . . . . ?
C7_3 C2_3 C3_3 C4_3 -175.1(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.7(7) . . . . ?
C3_3 C4_3 C5_3 C6_3 -2.1(7) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0(7) . . . . ?
C4_3 C5_3 C6_3 C10_3 176.9(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.5(6) . . . . ?
N12_2 C1_3 C6_3 C5_3 -175.5(4) . . . . ?
C2_3 C1_3 C6_3 C10_3 -175.1(4) . . . . ?
N12_2 C1_3 C6_3 C10_3 7.8(6) . . . . ?
C3_3 C2_3 C7_3 C9_3 -33.4(6) . . . . ?
C1_3 C2_3 C7_3 C9_3 152.9(4) . . . . ?
C3_3 C2_3 C7_3 C8_3 87.6(5) . . . . ?
C1_3 C2_3 C7_3 C8_3 -86.1(5) . . . . ?
C5_3 C6_3 C10_3 C11_3 61.5(6) . . . . ?
C1_3 C6_3 C10_3 C11_3 -121.8(5) . . . . ?
C5_3 C6_3 C10_3 C12_3 -61.1(6) . . . . ?
C1_3 C6_3 C10_3 C12_3 115.5(5) . . . . ?
C14_2 N15_2 C1_4 C6_4 -104.4(5) . . . . ?
Ge2_1 N15_2 C1_4 C6_4 82.2(4) . . . . ?
C14_2 N15_2 C1_4 C2_4 78.5(5) . . . . ?
Ge2_1 N15_2 C1_4 C2_4 -94.9(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 -3.0(6) . . . . ?
N15_2 C1_4 C2_4 C3_4 173.9(4) . . . . ?
C6_4 C1_4 C2_4 C7_4 176.8(4) . . . . ?
N15_2 C1_4 C2_4 C7_4 -6.3(6) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.8(7) . . . . ?
C7_4 C2_4 C3_4 C4_4 -179.0(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.5(7) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.5(7) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.7(6) . . . . ?
C4_4 C5_4 C6_4 C10_4 175.9(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 3.0(6) . . . . ?
N15_2 C1_4 C6_4 C5_4 -174.0(4) . . . . ?
C2_4 C1_4 C6_4 C10_4 -173.5(4) . . . . ?
N15_2 C1_4 C6_4 C10_4 9.5(6) . . . . ?
C3_4 C2_4 C7_4 C9_4 -61.7(5) . . . . ?
C1_4 C2_4 C7_4 C9_4 118.5(5) . . . . ?
C3_4 C2_4 C7_4 C8_4 59.9(6) . . . . ?
C1_4 C2_4 C7_4 C8_4 -119.9(5) . . . . ?
C5_4 C6_4 C10_4 C12_4 -102.2(5) . . . . ?
C1_4 C6_4 C10_4 C12_4 74.2(5) . . . . ?
C5_4 C6_4 C10_4 C11_4 19.1(6) . . . . ?
C1_4 C6_4 C10_4 C11_4 -164.4(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 0.0 . . . . ?
C1_5 C2_5 C3_5 C4_5 0.0 . . . . ?
C2_5 C3_5 C4_5 C5_5 0.0 . . . . ?
C3_5 C4_5 C5_5 C6_5 0.0 . . . . ?
C4_5 C5_5 C6_5 C1_5 0.0 . . . . ?
C2_5 C1_5 C6_5 C5_5 0.0 . . . . ?
C6_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 0.0 . . . . ?
C3_15 C4_15 C5_15 C6_15 0.0 . . . . ?
C4_15 C5_15 C6_15 C1_15 0.0 . . . . ?
C2_15 C1_15 C6_15 C5_15 0.0 . . . . ?
C6_6 C1_6 C2_6 C3_6 0.0 . . . . ?
C1_6 C2_6 C3_6 C4_6 0.0 . . . . ?
C2_6 C3_6 C4_6 C5_6 0.0 . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0 . . . . ?
C2_6 C1_6 C6_6 C5_6 0.0 . . . . ?
C6_16 C1_16 C2_16 C3_16 0.0 . . . . ?
C1_16 C2_16 C3_16 C4_16 0.0 . . . . ?
C2_16 C3_16 C4_16 C5_16 0.0 . . . . ?
C3_16 C4_16 C5_16 C6_16 0.0 . . . . ?
C4_16 C5_16 C6_16 C1_16 0.0 . . . . ?
C2_16 C1_16 C6_16 C5_16 0.0 . . . . ?

_refine_diff_density_max         0.818
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.088



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: C6H6'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
