# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_LGeCl2
_database_code_depnum_ccdc_archive 'CCDC 2121988'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.03.14 svn.rbb2c1857 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C47 H62 Cl2 Ge N3'
_chemical_formula_sum            'C47 H62 Cl2 Ge N3'
_chemical_formula_weight         812.554
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ge 0.18162 1.86805 16.08160 6.37470 3.70680 3.68300 2.85090 0.25160 11.44680
54.76250 2.13130 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   31.6991(18)
_cell_length_b                   18.5153(9)
_cell_length_c                   15.1604(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.550(2)
_cell_angle_gamma                90
_cell_volume                     8869.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.927
_cell_measurement_theta_min      2.521
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1471 before and 0.0708 after correction. The Ratio of minimum to maximum transmission is 0.6100. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             3453.726
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9973
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50335
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9973
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.55
_diffrn_ambient_temperature      120.06
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              38
_reflns_limit_h_min              -39
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7252
_reflns_number_total             8708
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4058
_refine_diff_density_min         -0.3291
_refine_diff_density_rms         0.0578
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             7.9875
_refine_ls_extinction_coef       0.00103(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    118
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8708
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.0490
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+9.4252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1172
_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. Restrained distances
 C9-C20 \\sim C9-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.02
 C20-C23 \\sim C20A-C23A
 with sigma of 0.02
 C9-C21 \\sim C9-C21A
 with sigma of 0.04
 C9-C22 \\sim C9-C22A
 with sigma of 0.04
 C9-C23 \\sim C9-C23A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.04
 C3-C16 \\sim C3-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.02
 C16-C19 \\sim C16A-C19A
 with sigma of 0.02
 C3-C17 \\sim C3-C17A
 with sigma of 0.04
 C3-C18 \\sim C3-C18A
 with sigma of 0.04
 C3-C19 \\sim C3-C19A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C20, C22, C21, C23, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C18A, C16A, C19A, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C20A, C21A, C23A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C20A)=Sof(C21A)=Sof(H21d)=Sof(H21e)=Sof(H21f)=Sof(C22A)=Sof(H22d)=
 Sof(H22e)=Sof(H22f)=Sof(C23A)=Sof(H23d)=Sof(H23e)=Sof(H23f)=Sof(H21d)=
 Sof(H21e)=Sof(H21f)=Sof(H22d)=Sof(H22e)=Sof(H22f)=Sof(H23d)=Sof(H23e)=
 Sof(H23f)=1-FVAR(1)
 Sof(C20)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=Sof(C22)=Sof(H22a)=Sof(H22b)=
 Sof(H22c)=Sof(C23)=Sof(H23a)=Sof(H23b)=Sof(H23c)=Sof(H21a)=Sof(H21b)=Sof(H21c)=
 Sof(H22a)=Sof(H22b)=Sof(H22c)=Sof(H23a)=Sof(H23b)=Sof(H23c)=FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(C18A)=Sof(H18d)=
 Sof(H18e)=Sof(H18f)=Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(H17d)=
 Sof(H17e)=Sof(H17f)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(H19d)=Sof(H19e)=
 Sof(H19f)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(C18)=Sof(H18a)=Sof(H18b)=
 Sof(H18c)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(H17a)=Sof(H17b)=Sof(H17c)=
 Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(H19a)=Sof(H19b)=Sof(H19c)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C8(H8), C10(H10), C28(H28), C27(H27), C26(H26), C40(H40),
 C39(H39), C38(H38)
5.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,H18b,
 H18c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,
 H23b,H23c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c),
 C35(H35a,H35b,H35c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C46(H46a,H46b,
 H46c), C47(H47a,H47b,H47c), C21A(H21d,H21e,H21f), C22A(H22d,H22e,H22f),
 C23A(H23d,H23e,H23f), C17A(H17d,H17e,H17f), C18A(H18d,H18e,H18f), C19A(H19d,
 H19e,H19f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ge1 Ge 0.38393(2) 0.28979(4) 0.63661(5) 0.0598(5) Uani 1.000000 . . . .
Cl1 Cl 0.43522(7) 0.31278(14) 0.72757(16) 0.0825(9) Uani 1.000000 . . . .
Cl2 Cl 0.35657(6) 0.19307(10) 0.68811(14) 0.0763(8) Uani 1.000000 . . . .
N1 N 0.34568(7) 0.36597(11) 0.68102(14) 0.0504(5) Uani 1.000000 . . . .
N2 N 0.42056(6) 0.24677(13) 0.54525(13) 0.0532(5) Uani 1.000000 . . . .
N3 N 0.34988(6) 0.30817(10) 0.53244(12) 0.0399(4) Uani 1.000000 . . . .
C1 C 0.31265(7) 0.38374(11) 0.61926(14) 0.0382(5) Uani 1.000000 . . . .
C2 C 0.27800(7) 0.42822(12) 0.62968(16) 0.0436(5) Uani 1.000000 . . . .
C3 C 0.24706(7) 0.43845(12) 0.56003(17) 0.0463(6) Uani 1.000000 D U . .
C4 C 0.25234(7) 0.40597(12) 0.47799(16) 0.0456(6) Uani 1.000000 . . . .
C5 C 0.28646(7) 0.36202(12) 0.46391(15) 0.0407(5) Uani 1.000000 . . . .
C6 C 0.31560(7) 0.35090(11) 0.53653(14) 0.0371(5) Uani 1.000000 . . . .
C7 C 0.40019(7) 0.24498(12) 0.46147(15) 0.0415(5) Uani 1.000000 . . . .
C8 C 0.41426(8) 0.21501(14) 0.38537(17) 0.0491(6) Uani 1.000000 . . . .
C9 C 0.38996(8) 0.22086(14) 0.30517(16) 0.0511(6) Uani 1.000000 D U . .
C10 C 0.35112(8) 0.25701(14) 0.30171(16) 0.0495(6) Uani 1.000000 . . . .
C11 C 0.33558(8) 0.28740(12) 0.37629(15) 0.0432(5) Uani 1.000000 . . . .
C12 C 0.36080(7) 0.27978(12) 0.45456(15) 0.0393(5) Uani 1.000000 . . . .
C13 C 0.29131(8) 0.32027(14) 0.37773(15) 0.0448(5) Uani 1.000000 . . . .
C14 C 0.25982(8) 0.25636(15) 0.37577(17) 0.0535(6) Uani 1.000000 . . . .
C15 C 0.28043(10) 0.36914(17) 0.29744(18) 0.0658(8) Uani 1.000000 . . . .
C16 C 0.2060(3) 0.4791(4) 0.5746(7) 0.0543(18) Uani 0.722(8) D . P 1
C17 C 0.20516(17) 0.5130(4) 0.6653(4) 0.126(4) Uani 0.722(8) D . P 1
C18 C 0.16886(14) 0.4260(3) 0.5652(5) 0.0842(19) Uani 0.722(8) D . P 1
C19 C 0.1989(3) 0.5388(4) 0.5059(6) 0.127(3) Uani 0.722(8) D . P 1
C20 C 0.4049(5) 0.1923(8) 0.2189(10) 0.062(3) Uani 0.554(8) D U P 1
C21 C 0.4431(2) 0.2429(4) 0.1949(4) 0.0675(18) Uani 0.554(8) D U P 1
C22 C 0.4202(4) 0.1187(4) 0.2337(5) 0.103(3) Uani 0.554(8) D U P 1
C23 C 0.3727(2) 0.2011(5) 0.1380(4) 0.088(3) Uani 0.554(8) D U P 1
C24 C 0.35057(8) 0.40700(13) 0.76190(16) 0.0482(6) Uani 1.000000 . . . .
C25 C 0.33141(8) 0.38298(15) 0.83666(18) 0.0547(6) Uani 1.000000 . . . .
C26 C 0.33620(9) 0.42519(16) 0.91290(18) 0.0615(7) Uani 1.000000 . . . .
C27 C 0.35908(10) 0.48795(16) 0.91570(18) 0.0648(8) Uani 1.000000 . . . .
C28 C 0.37799(10) 0.51065(14) 0.84161(18) 0.0601(7) Uani 1.000000 . . . .
C29 C 0.37393(8) 0.47073(13) 0.76308(16) 0.0500(6) Uani 1.000000 . . . .
C30 C 0.30624(9) 0.31333(17) 0.8369(2) 0.0676(8) Uani 1.000000 . . . .
C31 C 0.26111(11) 0.3258(2) 0.8602(3) 0.0965(13) Uani 1.000000 . . . .
C32 C 0.32886(14) 0.2583(2) 0.8979(3) 0.0994(13) Uani 1.000000 . . . .
C33 C 0.39415(10) 0.49938(14) 0.68323(18) 0.0577(7) Uani 1.000000 . . . .
C34 C 0.44101(11) 0.51419(19) 0.7015(2) 0.0818(10) Uani 1.000000 . . . .
C35 C 0.37046(12) 0.56667(16) 0.64760(19) 0.0738(9) Uani 1.000000 . . . .
C36 C 0.46407(8) 0.22317(13) 0.55715(16) 0.0456(6) Uani 1.000000 . . . .
C37 C 0.49587(8) 0.27357(13) 0.54696(16) 0.0468(6) Uani 1.000000 . . . .
C38 C 0.53762(8) 0.25030(14) 0.55657(17) 0.0503(6) Uani 1.000000 . . . .
C39 C 0.54735(8) 0.17890(14) 0.57592(18) 0.0536(6) Uani 1.000000 . . . .
C40 C 0.51542(9) 0.13013(14) 0.58557(18) 0.0558(7) Uani 1.000000 . . . .
C41 C 0.47313(8) 0.15083(14) 0.57609(18) 0.0517(6) Uani 1.000000 . . . .
C42 C 0.48623(9) 0.35257(15) 0.52521(18) 0.0581(7) Uani 1.000000 . . . .
C43 C 0.48398(11) 0.36555(17) 0.4254(2) 0.0745(9) Uani 1.000000 . . . .
C44 C 0.51736(14) 0.40448(16) 0.5716(2) 0.0895(12) Uani 1.000000 . . . .
C45 C 0.43846(10) 0.09553(16) 0.5883(2) 0.0682(8) Uani 1.000000 . . . .
C46 C 0.43948(12) 0.07215(18) 0.6853(2) 0.0820(10) Uani 1.000000 . . . .
C47 C 0.44189(11) 0.03088(18) 0.5290(3) 0.0857(11) Uani 1.000000 . . . .
C20A C 0.4072(7) 0.1842(11) 0.2227(12) 0.071(4) Uani 0.446(8) D U P 2
C21A C 0.4468(3) 0.1322(5) 0.2442(6) 0.081(3) Uani 0.446(8) D U P 2
C22A C 0.3732(2) 0.1310(5) 0.1802(6) 0.086(3) Uani 0.446(8) D U P 2
C23A C 0.4169(6) 0.2412(7) 0.1608(8) 0.133(4) Uani 0.446(8) D U P 2
C16A C 0.2084(8) 0.4882(14) 0.5666(19) 0.069(5) Uani 0.278(8) D U P 2
C17A C 0.2249(4) 0.5616(7) 0.5977(11) 0.083(4) Uani 0.278(8) D U P 2
C18A C 0.1821(5) 0.4463(9) 0.6273(12) 0.093(5) Uani 0.278(8) D U P 2
C19A C 0.1841(4) 0.5006(8) 0.4770(9) 0.072(4) Uani 0.278(8) D U P 2
H4 H 0.23168(7) 0.41450(12) 0.43026(16) 0.0547(7) Uiso 1.000000 R . . .
H2 H 0.27539(7) 0.45180(12) 0.68463(16) 0.0524(7) Uiso 1.000000 R . . .
H8 H 0.44061(8) 0.19036(14) 0.38798(17) 0.0589(7) Uiso 1.000000 R . . .
H10 H 0.33486(8) 0.26089(14) 0.24652(16) 0.0594(7) Uiso 1.000000 R . . .
H28 H 0.39401(10) 0.55407(14) 0.84399(18) 0.0721(9) Uiso 1.000000 R . . .
H27 H 0.36193(10) 0.51579(16) 0.96847(18) 0.0777(9) Uiso 1.000000 R . . .
H26 H 0.32326(9) 0.41002(16) 0.96420(18) 0.0738(9) Uiso 1.000000 R . . .
H40 H 0.52235(9) 0.08123(14) 0.59900(18) 0.0670(8) Uiso 1.000000 R . . .
H39 H 0.57604(8) 0.16367(14) 0.58250(18) 0.0643(8) Uiso 1.000000 R . . .
H38 H 0.55980(8) 0.28385(14) 0.54977(17) 0.0603(7) Uiso 1.000000 R . . .
H14a H 0.2617(4) 0.2288(6) 0.3211(6) 0.0803(10) Uiso 1.000000 GR . . .
H14b H 0.2669(4) 0.2249(6) 0.4268(7) 0.0803(10) Uiso 1.000000 GR . . .
H14c H 0.23098(10) 0.27492(16) 0.3782(13) 0.0803(10) Uiso 1.000000 GR . . .
H15a H 0.2989(5) 0.4117(6) 0.3011(8) 0.0987(12) Uiso 1.000000 GR . . .
H15b H 0.2846(7) 0.3424(4) 0.24302(19) 0.0987(12) Uiso 1.000000 GR . . .
H15c H 0.2508(2) 0.3845(10) 0.2969(8) 0.0987(12) Uiso 1.000000 GR . . .
H17a H 0.1782(8) 0.538(3) 0.6694(14) 0.190(6) Uiso 0.722(8) GR . P 1
H17b H 0.2082(18) 0.4753(5) 0.7107(5) 0.190(6) Uiso 0.722(8) GR . P 1
H17c H 0.2285(11) 0.548(2) 0.6745(15) 0.190(6) Uiso 0.722(8) GR . P 1
H18a H 0.1738(6) 0.3867(11) 0.6080(18) 0.126(3) Uiso 0.722(8) GR . P 1
H18b H 0.1427(2) 0.4513(5) 0.576(3) 0.126(3) Uiso 0.722(8) GR . P 1
H18c H 0.1663(8) 0.4061(16) 0.5051(9) 0.126(3) Uiso 0.722(8) GR . P 1
H19a H 0.1721(9) 0.563(2) 0.514(2) 0.191(5) Uiso 0.722(8) GR . P 1
H19b H 0.2221(10) 0.5737(16) 0.513(2) 0.191(5) Uiso 0.722(8) GR . P 1
H19c H 0.1980(18) 0.5178(5) 0.4464(6) 0.191(5) Uiso 0.722(8) GR . P 1
H21a H 0.4649(6) 0.2434(18) 0.2444(12) 0.101(3) Uiso 0.554(8) GR . P 1
H21b H 0.4552(9) 0.2242(13) 0.1419(16) 0.101(3) Uiso 0.554(8) GR . P 1
H21c H 0.4326(3) 0.2921(6) 0.184(3) 0.101(3) Uiso 0.554(8) GR . P 1
H22a H 0.4360(17) 0.1036(12) 0.184(2) 0.155(5) Uiso 0.554(8) GR . P 1
H22b H 0.4387(15) 0.1168(8) 0.289(2) 0.155(5) Uiso 0.554(8) GR . P 1
H22c H 0.3960(4) 0.0863(6) 0.238(4) 0.155(5) Uiso 0.554(8) GR . P 1
H23a H 0.3645(13) 0.2519(7) 0.132(2) 0.133(4) Uiso 0.554(8) GR . P 1
H23b H 0.3855(6) 0.185(3) 0.0846(6) 0.133(4) Uiso 0.554(8) GR . P 1
H23c H 0.3476(7) 0.172(2) 0.1463(16) 0.133(4) Uiso 0.554(8) GR . P 1
H30 H 0.30483(9) 0.29316(17) 0.7756(2) 0.0811(9) Uiso 1.000000 R . . .
H31a H 0.26141(11) 0.3461(15) 0.9200(8) 0.1448(19) Uiso 1.000000 GR . . .
H31b H 0.2470(3) 0.3596(12) 0.8178(12) 0.1448(19) Uiso 1.000000 GR . . .
H31c H 0.2458(3) 0.2798(3) 0.8580(19) 0.1448(19) Uiso 1.000000 GR . . .
H32a H 0.3581(3) 0.2526(12) 0.8823(13) 0.1490(19) Uiso 1.000000 GR . . .
H32b H 0.3289(9) 0.2749(8) 0.9593(3) 0.1490(19) Uiso 1.000000 GR . . .
H32c H 0.3142(6) 0.2117(5) 0.8916(16) 0.1490(19) Uiso 1.000000 GR . . .
H33 H 0.39095(10) 0.46149(14) 0.63616(18) 0.0693(8) Uiso 1.000000 R . . .
H34a H 0.44512(12) 0.5539(9) 0.7440(13) 0.1226(15) Uiso 1.000000 GR . . .
H34b H 0.45516(17) 0.4707(5) 0.7260(16) 0.1226(15) Uiso 1.000000 GR . . .
H34c H 0.4531(2) 0.5275(14) 0.6462(4) 0.1226(15) Uiso 1.000000 GR . . .
H35a H 0.34046(17) 0.5550(4) 0.6346(14) 0.1108(14) Uiso 1.000000 GR . . .
H35b H 0.3733(6) 0.6052(4) 0.6921(6) 0.1108(14) Uiso 1.000000 GR . . .
H35c H 0.3825(5) 0.5829(7) 0.5934(9) 0.1108(14) Uiso 1.000000 GR . . .
H42 H 0.45767(9) 0.36362(15) 0.54551(18) 0.0697(8) Uiso 1.000000 R . . .
H43a H 0.5116(2) 0.3553(13) 0.4034(3) 0.1118(14) Uiso 1.000000 GR . . .
H43b H 0.4626(6) 0.3337(10) 0.3959(2) 0.1118(14) Uiso 1.000000 GR . . .
H43c H 0.4763(8) 0.4160(4) 0.4129(2) 0.1118(14) Uiso 1.000000 GR . . .
H44a H 0.5186(7) 0.3962(10) 0.6356(3) 0.1342(18) Uiso 1.000000 GR . . .
H44b H 0.5455(2) 0.3967(10) 0.5507(13) 0.1342(18) Uiso 1.000000 GR . . .
H44c H 0.5083(5) 0.45421(16) 0.5587(15) 0.1342(18) Uiso 1.000000 GR . . .
H45 H 0.41056(10) 0.11924(16) 0.5723(2) 0.0819(10) Uiso 1.000000 R . . .
H46a H 0.4646(4) 0.0423(11) 0.7000(5) 0.1230(15) Uiso 1.000000 GR . . .
H46b H 0.4405(8) 0.11500(19) 0.7233(3) 0.1230(15) Uiso 1.000000 GR . . .
H46c H 0.4140(4) 0.0441(12) 0.6946(4) 0.1230(15) Uiso 1.000000 GR . . .
H47a H 0.4424(8) 0.0470(2) 0.4675(3) 0.1285(16) Uiso 1.000000 GR . . .
H47b H 0.4680(4) 0.0045(8) 0.5465(11) 0.1285(16) Uiso 1.000000 GR . . .
H47c H 0.4175(4) -0.0009(7) 0.5344(13) 0.1285(16) Uiso 1.000000 GR . . .
H21d H 0.4704(6) 0.1601(8) 0.273(4) 0.121(4) Uiso 0.446(8) GR . P 2
H21e H 0.4389(6) 0.0936(18) 0.284(3) 0.121(4) Uiso 0.446(8) GR . P 2
H21f H 0.4553(12) 0.111(2) 0.1892(7) 0.121(4) Uiso 0.446(8) GR . P 2
H22d H 0.3691(15) 0.0913(19) 0.2214(17) 0.129(4) Uiso 0.446(8) GR . P 2
H22e H 0.3464(6) 0.1567(10) 0.167(4) 0.129(4) Uiso 0.446(8) GR . P 2
H22f H 0.3828(9) 0.111(3) 0.125(2) 0.129(4) Uiso 0.446(8) GR . P 2
H23d H 0.3914(10) 0.253(4) 0.123(5) 0.199(7) Uiso 0.446(8) GR . P 2
H23e H 0.427(3) 0.284(2) 0.1939(8) 0.199(7) Uiso 0.446(8) GR . P 2
H23f H 0.439(2) 0.225(2) 0.124(5) 0.199(7) Uiso 0.446(8) GR . P 2
H17d H 0.242(3) 0.5564(10) 0.654(3) 0.125(6) Uiso 0.278(8) GR . P 2
H17e H 0.243(3) 0.582(2) 0.554(3) 0.125(6) Uiso 0.278(8) GR . P 2
H17f H 0.2009(5) 0.5940(17) 0.605(6) 0.125(6) Uiso 0.278(8) GR . P 2
H18d H 0.175(3) 0.399(3) 0.602(4) 0.140(7) Uiso 0.278(8) GR . P 2
H18e H 0.1980(16) 0.440(6) 0.685(3) 0.140(7) Uiso 0.278(8) GR . P 2
H18f H 0.1558(18) 0.473(3) 0.635(6) 0.140(7) Uiso 0.278(8) GR . P 2
H19d H 0.2032(8) 0.521(4) 0.4356(18) 0.108(6) Uiso 0.278(8) GR . P 2
H19e H 0.173(2) 0.4545(12) 0.454(3) 0.108(6) Uiso 0.278(8) GR . P 2
H19f H 0.1608(18) 0.534(4) 0.4839(13) 0.108(6) Uiso 0.278(8) GR . P 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ge1 -0.000000071(6) 0.000000048(5) 0.000000148(7) 0.000000009(10)
-0.000000130(8) -0.000000299(15) 0.00000011(4) 0.00000020(2) 0.00000047(3)
0.00000113(6)
Cl1 -0.00000019(2) 0.000000080(19) -0.00000024(3) -0.00000023(4) 0.00000020(3)
-0.00000065(6) 0.00000077(15) -0.00000099(10) 0.00000119(12) -0.0000030(3)
Cl2 0.00000012(2) 0.000000116(16) 0.00000031(3) 0.00000018(3) 0.00000016(3)
0.00000097(6) 0.00000026(8) 0.00000034(6) 0.00000054(8) 0.0000027(2)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ge1 0.0000000030(2) -0.00000000074(18) -0.0000000002(2) 0.0000000048(2)
0.00000000064(18) 0.0000000060(3) -0.0000000010(6) -0.0000000012(3)
-0.0000000015(4) 0.0000000010(10) 0.000000050(3) -0.0000000001(12)
0.0000000217(11) 0.0000000002(16) 0.000000077(5)
Cl1 0.0000000068(8) -0.0000000007(6) 0.0000000021(8) 0.0000000086(8)
-0.0000000038(7) 0.0000000143(13) -0.000000001(2) 0.0000000047(14)
-0.0000000059(17) 0.000000019(5) 0.000000099(11) -0.000000030(6) 0.000000059(5)
-0.000000045(9) 0.00000027(2)
Cl2 0.0000000055(8) 0.0000000011(5) 0.0000000022(8) 0.0000000052(6)
0.0000000010(6) 0.0000000067(12) 0.0000000017(14) 0.0000000016(10)
0.0000000021(12) -0.000000002(3) 0.000000040(5) -0.000000002(3) 0.000000022(3)
0.000000010(5) 0.000000049(14)


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 Cl1 2.091(2) . ?
Ge1 Cl2 2.163(2) . ?
Ge1 N1 2.011(2) . ?
Ge1 N2 2.039(2) . ?
Ge1 N3 1.872(2) . ?
N1 C1 1.387(3) . ?
N1 C24 1.440(3) . ?
N2 C7 1.379(3) . ?
N2 C36 1.444(3) . ?
N3 C6 1.349(3) . ?
N3 C12 1.362(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C3 C16 1.535(10) . ?
C3 C16A 1.54(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 C13 1.536(3) . ?
C7 C8 1.385(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(4) . ?
C9 C20 1.521(15) . ?
C9 C20A 1.560(19) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 C13 1.531(3) . ?
C13 C14 1.547(3) . ?
C13 C15 1.534(3) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 C17 1.514(11) . ?
C16 C18 1.531(8) . ?
C16 C19 1.523(11) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 C21 1.595(15) . ?
C20 C22 1.457(16) . ?
C20 C23 1.542(17) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 C25 1.400(4) . ?
C24 C29 1.392(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.516(4) . ?
C26 C27 1.369(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(3) . ?
C28 H28 0.9500 . ?
C29 C33 1.510(4) . ?
C30 C31 1.518(4) . ?
C30 C32 1.518(5) . ?
C30 H30 1.0000 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 C34 1.514(4) . ?
C33 C35 1.531(4) . ?
C33 H33 1.0000 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 C37 1.391(3) . ?
C36 C41 1.395(4) . ?
C37 C38 1.388(3) . ?
C37 C42 1.525(3) . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(4) . ?
C40 H40 0.9500 . ?
C41 C45 1.524(4) . ?
C42 C43 1.528(4) . ?
C42 C44 1.511(4) . ?
C42 H42 1.0000 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C45 C46 1.530(5) . ?
C45 C47 1.506(4) . ?
C45 H45 1.0000 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C20A C21A 1.59(2) . ?
C20A C22A 1.56(2) . ?
C20A C23A 1.46(2) . ?
C21A H21d 0.9800 . ?
C21A H21e 0.9800 . ?
C21A H21f 0.9800 . ?
C22A H22d 0.9800 . ?
C22A H22e 0.9800 . ?
C22A H22f 0.9800 . ?
C23A H23d 0.9800 . ?
C23A H23e 0.9800 . ?
C23A H23f 0.9800 . ?
C16A C17A 1.52(3) . ?
C16A C18A 1.51(3) . ?
C16A C19A 1.53(3) . ?
C17A H17d 0.9800 . ?
C17A H17e 0.9800 . ?
C17A H17f 0.9800 . ?
C18A H18d 0.9800 . ?
C18A H18e 0.9800 . ?
C18A H18f 0.9800 . ?
C19A H19d 0.9800 . ?
C19A H19e 0.9800 . ?
C19A H19f 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ge1 Cl1 104.09(10) . . ?
N1 Ge1 Cl1 95.42(9) . . ?
N1 Ge1 Cl2 100.96(9) . . ?
N2 Ge1 Cl1 94.17(9) . . ?
N2 Ge1 Cl2 100.84(9) . . ?
N2 Ge1 N1 153.22(10) . . ?
N3 Ge1 Cl1 152.34(11) . . ?
N3 Ge1 Cl2 103.54(9) . . ?
N3 Ge1 N1 80.34(8) . . ?
N3 Ge1 N2 79.59(9) . . ?
C1 N1 Ge1 112.53(15) . . ?
C24 N1 Ge1 128.90(15) . . ?
C24 N1 C1 118.30(19) . . ?
C7 N2 Ge1 112.63(15) . . ?
C36 N2 Ge1 128.54(15) . . ?
C36 N2 C7 118.72(19) . . ?
C6 N3 Ge1 118.70(15) . . ?
C12 N3 Ge1 119.46(15) . . ?
C12 N3 C6 121.8(2) . . ?
C2 C1 N1 128.6(2) . . ?
C6 C1 N1 113.59(19) . . ?
C6 C1 C2 117.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
H2 C2 C1 119.74(13) . . ?
H2 C2 C3 119.74(14) . . ?
C4 C3 C2 119.1(2) . . ?
C16 C3 C2 120.7(4) . . ?
C16 C3 C4 120.0(4) . . ?
C16A C3 C2 123.1(11) . . ?
C16A C3 C4 117.7(11) . . ?
C16A C3 C16 8.4(12) . . ?
C5 C4 C3 122.6(2) . . ?
H4 C4 C3 118.71(13) . . ?
H4 C4 C5 118.71(14) . . ?
C6 C5 C4 116.2(2) . . ?
C13 C5 C4 124.0(2) . . ?
C13 C5 C6 119.5(2) . . ?
C1 C6 N3 113.95(19) . . ?
C5 C6 N3 122.4(2) . . ?
C5 C6 C1 123.7(2) . . ?
C8 C7 N2 128.2(2) . . ?
C12 C7 N2 114.0(2) . . ?
C12 C7 C8 117.8(2) . . ?
C9 C8 C7 120.3(2) . . ?
H8 C8 C7 119.86(15) . . ?
H8 C8 C9 119.86(15) . . ?
C10 C9 C8 119.7(2) . . ?
C20 C9 C8 122.4(7) . . ?
C20 C9 C10 117.9(7) . . ?
C20A C9 C8 117.5(8) . . ?
C20A C9 C10 122.8(8) . . ?
C20A C9 C20 6.3(12) . . ?
C11 C10 C9 122.1(2) . . ?
H10 C10 C9 118.94(14) . . ?
H10 C10 C11 118.94(15) . . ?
C12 C11 C10 116.0(2) . . ?
C13 C11 C10 123.9(2) . . ?
C13 C11 C12 119.7(2) . . ?
C7 C12 N3 113.5(2) . . ?
C11 C12 N3 122.3(2) . . ?
C11 C12 C7 124.2(2) . . ?
C11 C13 C5 111.46(19) . . ?
C14 C13 C5 107.05(19) . . ?
C14 C13 C11 106.6(2) . . ?
C15 C13 C5 110.3(2) . . ?
C15 C13 C11 111.8(2) . . ?
C15 C13 C14 109.4(2) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C17 C16 C3 114.2(6) . . ?
C18 C16 C3 109.1(6) . . ?
C18 C16 C17 106.4(7) . . ?
C19 C16 C3 109.7(6) . . ?
C19 C16 C17 107.9(7) . . ?
C19 C16 C18 109.4(7) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C21 C20 C9 106.6(10) . . ?
C22 C20 C9 108.4(9) . . ?
C22 C20 C21 109.6(11) . . ?
C23 C20 C9 114.6(10) . . ?
C23 C20 C21 102.9(9) . . ?
C23 C20 C22 114.3(11) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C25 C24 N1 119.8(2) . . ?
C29 C24 N1 118.6(2) . . ?
C29 C24 C25 121.5(2) . . ?
C26 C25 C24 117.9(3) . . ?
C30 C25 C24 122.3(2) . . ?
C30 C25 C26 119.8(3) . . ?
C27 C26 C25 121.6(3) . . ?
H26 C26 C25 119.18(18) . . ?
H26 C26 C27 119.18(17) . . ?
C28 C27 C26 119.8(3) . . ?
H27 C27 C26 120.11(17) . . ?
H27 C27 C28 120.11(16) . . ?
C29 C28 C27 121.0(3) . . ?
H28 C28 C27 119.50(16) . . ?
H28 C28 C29 119.50(17) . . ?
C28 C29 C24 118.2(3) . . ?
C33 C29 C24 123.1(2) . . ?
C33 C29 C28 118.7(2) . . ?
C31 C30 C25 112.1(3) . . ?
C32 C30 C25 110.5(3) . . ?
C32 C30 C31 111.6(3) . . ?
H30 C30 C25 107.46(16) . . ?
H30 C30 C31 107.46(19) . . ?
H30 C30 C32 107.5(2) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C34 C33 C29 112.9(2) . . ?
C35 C33 C29 109.9(2) . . ?
C35 C33 C34 111.3(3) . . ?
H33 C33 C29 107.46(13) . . ?
H33 C33 C34 107.46(18) . . ?
H33 C33 C35 107.46(15) . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
C37 C36 N2 118.4(2) . . ?
C41 C36 N2 119.7(2) . . ?
C41 C36 C37 121.8(2) . . ?
C38 C37 C36 118.2(2) . . ?
C42 C37 C36 122.2(2) . . ?
C42 C37 C38 119.6(2) . . ?
C39 C38 C37 120.9(2) . . ?
H38 C38 C37 119.55(15) . . ?
H38 C38 C39 119.55(15) . . ?
C40 C39 C38 119.8(2) . . ?
H39 C39 C38 120.10(15) . . ?
H39 C39 C40 120.10(15) . . ?
C41 C40 C39 121.4(2) . . ?
H40 C40 C39 119.32(15) . . ?
H40 C40 C41 119.32(15) . . ?
C40 C41 C36 117.8(2) . . ?
C45 C41 C36 122.1(2) . . ?
C45 C41 C40 120.0(2) . . ?
C43 C42 C37 111.0(2) . . ?
C44 C42 C37 113.4(2) . . ?
C44 C42 C43 109.8(3) . . ?
H42 C42 C37 107.48(14) . . ?
H42 C42 C43 107.48(18) . . ?
H42 C42 C44 107.48(19) . . ?
H43a C43 C42 109.5 . . ?
H43b C43 C42 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C42 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H44a C44 C42 109.5 . . ?
H44b C44 C42 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C42 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C46 C45 C41 110.3(3) . . ?
C47 C45 C41 112.0(3) . . ?
C47 C45 C46 110.6(3) . . ?
H45 C45 C41 107.95(16) . . ?
H45 C45 C46 107.95(18) . . ?
H45 C45 C47 107.95(19) . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
C21A C20A C9 114.8(12) . . ?
C22A C20A C9 109.3(13) . . ?
C22A C20A C21A 102.1(13) . . ?
C23A C20A C9 107.8(14) . . ?
C23A C20A C21A 111.5(15) . . ?
C23A C20A C22A 111.4(14) . . ?
H21d C21A C20A 109.5 . . ?
H21e C21A C20A 109.5 . . ?
H21e C21A H21d 109.5 . . ?
H21f C21A C20A 109.5 . . ?
H21f C21A H21d 109.5 . . ?
H21f C21A H21e 109.5 . . ?
H22d C22A C20A 109.5 . . ?
H22e C22A C20A 109.5 . . ?
H22e C22A H22d 109.5 . . ?
H22f C22A C20A 109.5 . . ?
H22f C22A H22d 109.5 . . ?
H22f C22A H22e 109.5 . . ?
H23d C23A C20A 109.5 . . ?
H23e C23A C20A 109.5 . . ?
H23e C23A H23d 109.5 . . ?
H23f C23A C20A 109.5 . . ?
H23f C23A H23d 109.5 . . ?
H23f C23A H23e 109.5 . . ?
C17A C16A C3 107.5(16) . . ?
C18A C16A C3 102.3(16) . . ?
C18A C16A C17A 118(2) . . ?
C19A C16A C3 112.3(19) . . ?
C19A C16A C17A 106.2(18) . . ?
C19A C16A C18A 110.9(19) . . ?
H17d C17A C16A 109.5 . . ?
H17e C17A C16A 109.5 . . ?
H17e C17A H17d 109.5 . . ?
H17f C17A C16A 109.5 . . ?
H17f C17A H17d 109.5 . . ?
H17f C17A H17e 109.5 . . ?
H18d C18A C16A 109.5 . . ?
H18e C18A C16A 109.5 . . ?
H18e C18A H18d 109.5 . . ?
H18f C18A C16A 109.5 . . ?
H18f C18A H18d 109.5 . . ?
H18f C18A H18e 109.5 . . ?
H19d C19A C16A 109.5 . . ?
H19e C19A C16A 109.5 . . ?
H19e C19A H19d 109.5 . . ?
H19f C19A C16A 109.5 . . ?
H19f C19A H19d 109.5 . . ?
H19f C19A H19e 109.5 . . ?

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
Ge1 N1 C1 C2 172.88(15) . . . . ?
Ge1 N1 C1 C6 -6.50(18) . . . . ?
Ge1 N1 C24 C25 -94.1(2) . . . . ?
Ge1 N1 C24 C29 87.0(2) . . . . ?
Ge1 N2 C7 C8 -175.02(16) . . . . ?
Ge1 N2 C7 C12 6.53(19) . . . . ?
Ge1 N2 C36 C37 -87.8(2) . . . . ?
Ge1 N2 C36 C41 93.9(2) . . . . ?
Ge1 N3 C6 C1 7.21(18) . . . . ?
Ge1 N3 C6 C5 -174.01(15) . . . . ?
Ge1 N3 C12 C7 -6.37(18) . . . . ?
Ge1 N3 C12 C11 175.73(16) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
N1 C1 C6 N3 0.1(2) . . . . ?
N1 C1 C6 C5 -178.67(18) . . . . ?
N1 C24 C25 C26 -178.6(2) . . . . ?
N1 C24 C25 C30 1.7(3) . . . . ?
N1 C24 C29 C28 179.1(2) . . . . ?
N1 C24 C29 C33 0.5(3) . . . . ?
N2 C7 C8 C9 -177.4(3) . . . . ?
N2 C7 C12 N3 -0.7(2) . . . . ?
N2 C7 C12 C11 177.2(2) . . . . ?
N2 C36 C37 C38 -178.6(2) . . . . ?
N2 C36 C37 C42 1.0(3) . . . . ?
N2 C36 C41 C40 178.9(2) . . . . ?
N2 C36 C41 C45 -2.4(3) . . . . ?
N3 C6 C1 C2 -179.36(19) . . . . ?
N3 C6 C5 C4 178.7(2) . . . . ?
N3 C6 C5 C13 4.6(2) . . . . ?
N3 C12 C7 C8 -179.32(19) . . . . ?
N3 C12 C11 C10 178.6(2) . . . . ?
N3 C12 C11 C13 -7.9(3) . . . . ?
C1 C2 C3 C4 -2.9(3) . . . . ?
C1 C2 C3 C16 171.8(4) . . . . ?
C1 C2 C3 C16A -178.7(12) . . . . ?
C1 C6 C5 C4 -2.6(2) . . . . ?
C1 C6 C5 C13 -176.8(2) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C3 C16 C17 6.8(5) . . . . ?
C2 C3 C16 C18 -112.1(5) . . . . ?
C2 C3 C16 C19 128.1(6) . . . . ?
C2 C3 C16A C17A 53.0(10) . . . . ?
C2 C3 C16A C18A -71.6(13) . . . . ?
C2 C3 C16A C19A 169.5(15) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C13 174.4(2) . . . . ?
C4 C5 C13 C11 170.0(2) . . . . ?
C4 C5 C13 C14 -73.7(3) . . . . ?
C4 C5 C13 C15 45.2(3) . . . . ?
C5 C13 C11 C10 -169.19(19) . . . . ?
C5 C13 C11 C12 17.9(2) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C20 176.8(7) . . . . ?
C7 C8 C9 C20A -178.5(9) . . . . ?
C7 C12 C11 C10 1.0(3) . . . . ?
C7 C12 C11 C13 174.4(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C20 C21 -69.4(6) . . . . ?
C8 C9 C20 C22 48.6(6) . . . . ?
C8 C9 C20 C23 177.5(8) . . . . ?
C8 C9 C20A C21A 10.6(5) . . . . ?
C8 C9 C20A C22A 124.6(10) . . . . ?
C8 C9 C20A C23A -114.2(12) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C9 C10 C11 C13 -173.2(2) . . . . ?
C10 C11 C13 C14 74.3(2) . . . . ?
C10 C11 C13 C15 -45.2(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C24 C25 C30 C31 -122.1(3) . . . . ?
C24 C25 C30 C32 112.7(3) . . . . ?
C24 C29 C28 C27 -0.6(3) . . . . ?
C24 C29 C33 C34 -126.2(3) . . . . ?
C24 C29 C33 C35 108.8(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C33 178.1(3) . . . . ?
C28 C29 C33 C34 55.2(3) . . . . ?
C28 C29 C33 C35 -69.8(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C36 C37 C42 C43 -93.5(3) . . . . ?
C36 C37 C42 C44 142.4(3) . . . . ?
C36 C41 C40 C39 -0.6(3) . . . . ?
C36 C41 C45 C46 -110.2(3) . . . . ?
C36 C41 C45 C47 126.3(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C39 C40 C41 C45 -179.3(3) . . . . ?
C40 C41 C45 C46 68.5(3) . . . . ?
C40 C41 C45 C47 -55.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C3 C16 1 11
C3 C17 1 15
C3 C18 1 16
C3 C19 1 17
C3 C16A 1 11
C3 C17A 1 15
C3 C18A 1 16
C3 C19A 1 17
C9 C20 1 1
C9 C21 1 5
C9 C22 1 6
C9 C23 1 7
C9 C20A 1 1
C9 C21A 1 5
C9 C22A 1 6
C9 C23A 1 7
C16 C17 1 12
C16 C18 1 13
C16 C19 1 14
C17 C18 1 18
C17 C19 1 19
C18 C19 1 20
C20 C21 1 2
C20 C22 1 3
C20 C23 1 4
C21 C22 1 8
C21 C23 1 9
C22 C23 1 10
C20A C21A 1 2
C20A C22A 1 3
C20A C23A 1 4
C21A C22A 1 8
C21A C23A 1 9
C22A C23A 1 10
C16A C17A 1 12
C16A C18A 1 13
C16A C19A 1 14
C17A C18A 1 18
C17A C19A 1 19
C18A C19A 1 20

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5405 0.0199 0.0199
2 0.0200 1.5939 0.0011 0.0011
3 0.0200 1.5090 0.0523 0.0523
4 0.0200 1.5012 0.0410 0.0410
5 0.0400 2.5774 0.0783 0.0783
6 0.0400 2.4804 0.0655 0.0655
7 0.0400 2.5088 0.0679 0.0679
8 0.0400 2.4743 0.0212 0.0212
9 0.0400 2.4891 0.0354 0.0354
10 0.0400 2.5081 0.0113 0.0113
11 0.0200 1.5384 0.0037 0.0037
12 0.0200 1.5156 0.0016 0.0016
13 0.0200 1.5181 0.0128 0.0128
14 0.0200 1.5243 0.0008 0.0008
15 0.0400 2.5135 0.0465 0.0465
16 0.0400 2.4354 0.0616 0.0616
17 0.0400 2.5244 0.0233 0.0233
18 0.0400 2.5128 0.0744 0.0744
19 0.0400 2.4442 0.0116 0.0116
20 0.0400 2.4939 0.0014 0.0014

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C3 C16A 0.004000 -0.003126 0.001654 0.004068
C3 C17A 0.004000 -0.016362 -0.012381 -0.008935
C3 C18A 0.004000 -0.018696 0.009459 -0.019873
C3 C19A 0.004000 -0.010532 -0.002295 0.001620
C9 C20 0.004000 0.002838 -0.002621 0.000029
C9 C21 0.004000 0.009512 0.011851 -0.000012
C9 C22 0.004000 -0.010788 0.009251 0.003171
C9 C23 0.004000 0.008881 -0.003976 -0.002340
C9 C20A 0.004000 -0.001772 0.000282 0.007645
C9 C21A 0.004000 -0.014310 -0.007658 0.005863
C9 C22A 0.004000 0.009925 -0.012128 0.000700
C9 C23A 0.004000 0.009607 0.018729 -0.019653
C20 C21 0.004000 0.015015 0.010058 -0.011047
C20 C22 0.004000 -0.004781 -0.015081 0.000256
C20 C23 0.004000 0.011943 0.007619 0.001803
C21 C22 0.004000 0.047023 -0.002558 -0.009508
C21 C23 0.004000 -0.000675 -0.021393 -0.005254
C22 C23 0.004000 0.011914 0.080399 0.004888
C20A C21A 0.004000 0.009460 0.015355 -0.002903
C20A C22A 0.004000 0.000945 -0.016199 0.001162
C20A C23A 0.004000 0.004782 0.004882 -0.005916
C21A C22A 0.004000 -0.004404 -0.012866 0.008860
C21A C23A 0.004000 0.050549 -0.041483 -0.021067
C22A C23A 0.004000 -0.036932 0.080698 -0.017708
C16A C17A 0.004000 -0.009148 -0.003708 0.000776
C16A C18A 0.004000 -0.004119 -0.003146 0.001557
C16A C19A 0.004000 -0.008441 0.000943 -0.004118
C17A C18A 0.004000 -0.021882 0.033381 0.000449
C17A C19A 0.004000 -0.013603 0.001619 0.002298
C18A C19A 0.004000 -0.009402 0.021227 0.011765

# start Validation Reply Form
_vrf_PLAT230_LGeCl2              
;
PROBLEM: PLAT230_ALERT_2_B Hirshfeld Test Diff for    Ge1      --Cl1      .       12.0 s.u. 
         PLAT230_ALERT_2_B Hirshfeld Test Diff for    Ge1      --N1       .       22.6 s.u.  
         PLAT230_ALERT_2_B Hirshfeld Test Diff for    Ge1      --N2       .       27.9 s.u.   
RESPONSE: The causes for these alerts may be related to the presence of the heavy Ge atom 
attached to lighter N and Cl atoms with weaker scattering and absorption.  
;
# end Validation Reply Form

####################################################################### 
# 
# 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_LGeMe
_database_code_depnum_ccdc_archive 'CCDC 2201769'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H65 Ge N3, C3 H7'
_chemical_formula_sum            'C51 H72 Ge N3'
_chemical_formula_weight         799.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7334(7)
_cell_length_b                   13.204(3)
_cell_length_c                   14.3960(6)
_cell_angle_alpha                98.596(5)
_cell_angle_beta                 101.664(3)
_cell_angle_gamma                96.759(6)
_cell_volume                     2316.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      53.87
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37828
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.094
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8000
_reflns_number_total             8363
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+1.9244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C20, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C31(H31), C33(H33), C45(H45), C42(H42)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C4(H4), C28(H28), C2(H2), C26(H26), C27(H27), C38(H38),
 C40(H40), C39(H39)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C48(H48A,H48B,H48C), C14(H14A,H14B,H14C), C32(H32A,H32B,
 H32C), C30(H30A,H30B,H30C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C19(H19A,
 H19B,H19C), C35(H35A,H35B,H35C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C),
 C34(H34A,H34B,H34C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C21(H21A,H21B,
 H21C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 Ge 0.70285(2) 0.71875(2) 0.68932(2) 0.01845(8) Uani 1 1 d . . . . .
N3 N 0.56913(11) 0.68683(11) 0.60490(10) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.74451(11) 0.80278(11) 0.60356(10) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.62550(12) 0.71751(12) 0.78838(10) 0.0222(3) Uani 1 1 d . . . . .
C12 C 0.56036(13) 0.74374(12) 0.52990(12) 0.0170(3) Uani 1 1 d . . . . .
C7 C 0.65554(13) 0.80726(13) 0.52855(12) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.46002(13) 0.74788(13) 0.47176(12) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.48261(14) 0.68876(13) 0.65138(12) 0.0187(3) Uani 1 1 d . . . . .
C13 C 0.36147(13) 0.68120(13) 0.49069(12) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.25417(14) 0.71345(15) 0.44573(13) 0.0250(4) Uani 1 1 d . . . . .
H15A H 0.252656 0.785440 0.473846 0.037 Uiso 1 1 calc R U . . .
H15B H 0.193928 0.668249 0.458486 0.037 Uiso 1 1 calc R U . . .
H15C H 0.247033 0.707357 0.375969 0.037 Uiso 1 1 calc R U . . .
C9 C 0.55443(14) 0.87082(13) 0.39393(12) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.65225(14) 0.86943(13) 0.45839(12) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.716675 0.911095 0.454243 0.025 Uiso 1 1 calc R U . . .
C1 C 0.51264(14) 0.70599(13) 0.75158(12) 0.0204(3) Uani 1 1 d . . . . .
C24 C 0.85187(13) 0.83134(13) 0.58944(12) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.45890(13) 0.81195(13) 0.40332(12) 0.0195(3) Uani 1 1 d . . . . .
H10 H 0.391883 0.816058 0.361833 0.023 Uiso 1 1 calc R U . . .
C3 C 0.32372(14) 0.70864(13) 0.75530(13) 0.0219(4) Uani 1 1 d . . . . .
C48 C 0.82771(15) 0.65368(15) 0.73115(14) 0.0276(4) Uani 1 1 d . . . . .
H48A H 0.813001 0.580307 0.701065 0.041 Uiso 1 1 calc R U . . .
H48B H 0.843000 0.659662 0.801418 0.041 Uiso 1 1 calc R U . . .
H48C H 0.890581 0.688011 0.712218 0.041 Uiso 1 1 calc R U . . .
C29 C 0.88901(14) 0.76673(14) 0.52019(13) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.29857(14) 0.69973(13) 0.65431(13) 0.0209(3) Uani 1 1 d . . . . .
H4 H 0.225889 0.700293 0.621884 0.025 Uiso 1 1 calc R U . . .
C28 C 0.99035(15) 0.79847(16) 0.50164(15) 0.0290(4) Uani 1 1 d . . . . .
H28 H 1.015820 0.756526 0.453919 0.035 Uiso 1 1 calc R U . . .
C5 C 0.37784(13) 0.69008(13) 0.60070(12) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.43175(15) 0.71371(14) 0.80354(13) 0.0230(4) Uani 1 1 d . . . . .
H2 H 0.450046 0.722435 0.871876 0.028 Uiso 1 1 calc R U . . .
C14 C 0.36226(15) 0.56774(14) 0.44665(13) 0.0244(4) Uani 1 1 d . . . . .
H14A H 0.353607 0.561136 0.376704 0.037 Uiso 1 1 calc R U . . .
H14B H 0.302361 0.523212 0.460680 0.037 Uiso 1 1 calc R U . . .
H14C H 0.431310 0.546624 0.474535 0.037 Uiso 1 1 calc R U . . .
C37 C 0.65911(16) 0.60766(16) 0.91015(14) 0.0298(4) Uani 1 1 d . . . . .
C36 C 0.66455(14) 0.70723(15) 0.88676(13) 0.0252(4) Uani 1 1 d . . . . .
C25 C 0.91705(14) 0.92280(14) 0.64237(13) 0.0238(4) Uani 1 1 d . . . . .
C26 C 1.01813(15) 0.95010(16) 0.62172(15) 0.0313(4) Uani 1 1 d . . . . .
H26 H 1.063391 1.011882 0.656969 0.038 Uiso 1 1 calc R U . . .
C31 C 0.82380(15) 0.66408(15) 0.46499(14) 0.0276(4) Uani 1 1 d . . . . .
H31 H 0.759342 0.649470 0.493391 0.033 Uiso 1 1 calc R U . . .
C16 C 0.23156(15) 0.71270(15) 0.81004(13) 0.0259(4) Uani 1 1 d . . . . .
C27 C 1.05359(15) 0.88956(16) 0.55154(16) 0.0325(4) Uani 1 1 d . . . . .
H27 H 1.121757 0.910681 0.537533 0.039 Uiso 1 1 calc R U . . .
C20 C 0.54891(15) 0.93543(15) 0.31309(14) 0.0280(4) Uani 1 1 d . U . . .
C41 C 0.70467(16) 0.79579(17) 0.95746(14) 0.0323(4) Uani 1 1 d . . . . .
C33 C 0.87846(16) 0.99400(15) 0.71724(14) 0.0292(4) Uani 1 1 d . . . . .
H33 H 0.822129 0.951816 0.740756 0.035 Uiso 1 1 calc R U . . .
C38 C 0.69508(19) 0.59958(19) 1.00661(15) 0.0395(5) Uani 1 1 d . . . . .
H38 H 0.692230 0.532879 1.024078 0.047 Uiso 1 1 calc R U . . .
C45 C 0.61245(18) 0.51090(16) 0.83545(15) 0.0336(4) Uani 1 1 d . . . . .
H45 H 0.600815 0.531726 0.770577 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7822(2) 0.66744(19) 0.35799(16) 0.0424(5) Uani 1 1 d . . . . .
H32A H 0.735885 0.721438 0.351774 0.064 Uiso 1 1 calc R U . . .
H32B H 0.740107 0.600117 0.325155 0.064 Uiso 1 1 calc R U . . .
H32C H 0.843908 0.682903 0.328646 0.064 Uiso 1 1 calc R U . . .
C30 C 0.89044(18) 0.57565(16) 0.47587(16) 0.0360(5) Uani 1 1 d . . . . .
H30A H 0.951662 0.585774 0.444778 0.054 Uiso 1 1 calc R U . . .
H30B H 0.844487 0.509450 0.445321 0.054 Uiso 1 1 calc R U . . .
H30C H 0.917830 0.575086 0.544462 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6902(2) 0.43089(18) 0.83662(17) 0.0423(5) Uani 1 1 d . . . . .
H47A H 0.760307 0.462798 0.828227 0.063 Uiso 1 1 calc R U . . .
H47B H 0.659669 0.372162 0.784007 0.063 Uiso 1 1 calc R U . . .
H47C H 0.700254 0.406456 0.898379 0.063 Uiso 1 1 calc R U . . .
C40 C 0.73981(19) 0.7830(2) 1.05305(15) 0.0419(5) Uani 1 1 d . . . . .
H40 H 0.767634 0.842241 1.101960 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7346(2) 0.6860(2) 1.07709(15) 0.0453(6) Uani 1 1 d . . . . .
H39 H 0.758295 0.678512 1.142305 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7059(2) 0.90372(18) 0.93425(15) 0.0422(5) Uani 1 1 d . . . . .
H42 H 0.691984 0.897002 0.862538 0.051 Uiso 1 1 calc R U . . .
C46 C 0.5024(2) 0.46192(19) 0.8482(2) 0.0483(6) Uani 1 1 d . . . . .
H46A H 0.511533 0.439740 0.910947 0.072 Uiso 1 1 calc R U . . .
H46B H 0.472903 0.401768 0.796833 0.072 Uiso 1 1 calc R U . . .
H46C H 0.452306 0.512885 0.844921 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1732(2) 0.8047(2) 0.79196(18) 0.0461(6) Uani 1 1 d . . . . .
H19A H 0.225329 0.868962 0.812616 0.069 Uiso 1 1 calc R U . . .
H19B H 0.116274 0.807425 0.828602 0.069 Uiso 1 1 calc R U . . .
H19C H 0.140559 0.796946 0.723047 0.069 Uiso 1 1 calc R U . . .
C35 C 0.82625(19) 1.07790(17) 0.67151(17) 0.0391(5) Uani 1 1 d . . . . .
H35A H 0.879910 1.119585 0.647059 0.059 Uiso 1 1 calc R U . . .
H35B H 0.800104 1.122531 0.719881 0.059 Uiso 1 1 calc R U . . .
H35C H 0.765109 1.045583 0.618133 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1489(2) 0.6141(2) 0.7732(2) 0.0517(7) Uani 1 1 d . . . . .
H18A H 0.118503 0.609255 0.704150 0.078 Uiso 1 1 calc R U . . .
H18B H 0.090446 0.616008 0.808151 0.078 Uiso 1 1 calc R U . . .
H18C H 0.184622 0.553584 0.783473 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2726(2) 0.7221(2) 0.91886(16) 0.0457(6) Uani 1 1 d . . . . .
H17A H 0.307434 0.661917 0.932279 0.069 Uiso 1 1 calc R U . . .
H17B H 0.211417 0.725018 0.950419 0.069 Uiso 1 1 calc R U . . .
H17C H 0.325354 0.785545 0.943619 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9698(2) 1.0436(2) 0.80371(18) 0.0555(7) Uani 1 1 d . . . . .
H34A H 1.004306 0.989341 0.831851 0.083 Uiso 1 1 calc R U . . .
H34B H 0.940040 1.084478 0.852024 0.083 Uiso 1 1 calc R U . . .
H34C H 1.023685 1.088991 0.782856 0.083 Uiso 1 1 calc R U . . .
C22 C 0.5086(3) 0.8620(2) 0.21476(17) 0.0567(7) Uani 1 1 d . U . . .
H22A H 0.557873 0.810923 0.208513 0.085 Uiso 1 1 calc R U . . .
H22B H 0.506930 0.902331 0.162738 0.085 Uiso 1 1 calc R U . . .
H22C H 0.435484 0.826132 0.210637 0.085 Uiso 1 1 calc R U . . .
C23 C 0.6581(2) 0.9955(3) 0.3136(3) 0.0781(11) Uani 1 1 d . . . . .
H23A H 0.683544 1.045660 0.373839 0.117 Uiso 1 1 calc R U . . .
H23B H 0.650888 1.032269 0.258856 0.117 Uiso 1 1 calc R U . . .
H23C H 0.710529 0.947383 0.308351 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4687(2) 1.0112(2) 0.3221(2) 0.0526(7) Uani 1 1 d . . . . .
H21A H 0.395984 0.972641 0.314592 0.079 Uiso 1 1 calc R U . . .
H21B H 0.467890 1.053898 0.271886 0.079 Uiso 1 1 calc R U . . .
H21C H 0.490546 1.055972 0.385676 0.079 Uiso 1 1 calc R U . . .
C51 C 1.0064(2) 0.4902(2) 0.9492(2) 0.0545(6) Uani 1 1 d . . . . .
H51A H 1.082514 0.515086 0.948084 0.065 Uiso 1 1 calc R U . . .
H51B H 0.959451 0.530914 0.910954 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6152(2) 0.9543(2) 0.9670(2) 0.0617(7) Uani 1 1 d . . . . .
H43A H 0.545100 0.911979 0.934910 0.093 Uiso 1 1 calc R U . . .
H43B H 0.616863 1.023620 0.950208 0.093 Uiso 1 1 calc R U . . .
H43C H 0.625058 0.959891 1.036966 0.093 Uiso 1 1 calc R U . . .
C44 C 0.8133(3) 0.9739(2) 0.9760(3) 0.0670(8) Uani 1 1 d . . . . .
H44A H 0.828277 0.983755 1.046562 0.101 Uiso 1 1 calc R U . . .
H44B H 0.809797 1.041161 0.955542 0.101 Uiso 1 1 calc R U . . .
H44C H 0.871257 0.942151 0.953052 0.101 Uiso 1 1 calc R U . . .
C50 C 0.9777(2) 0.3761(2) 0.9016(2) 0.0597(7) Uani 1 1 d . . . . .
H50A H 1.029006 0.335714 0.935503 0.072 Uiso 1 1 calc R U . . .
H50B H 0.903683 0.348959 0.906996 0.072 Uiso 1 1 calc R U . . .
C49 C 0.9827(3) 0.3627(2) 0.7964(2) 0.0665(8) Uani 1 1 d . . . . .
H49A H 0.928890 0.399380 0.762120 0.100 Uiso 1 1 calc R U . . .
H49B H 0.966984 0.288815 0.768035 0.100 Uiso 1 1 calc R U . . .
H49C H 1.055348 0.391206 0.791019 0.100 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 N3 1.8425(14) . ?
Ge1 N2 1.8901(15) . ?
Ge1 N1 1.8908(15) . ?
Ge1 C48 1.9281(18) . ?
N3 C12 1.399(2) . ?
N3 C6 1.401(2) . ?
N2 C7 1.412(2) . ?
N2 C24 1.437(2) . ?
N1 C1 1.409(2) . ?
N1 C36 1.435(2) . ?
C12 C7 1.396(2) . ?
C12 C11 1.391(2) . ?
C7 C8 1.391(2) . ?
C11 C13 1.541(2) . ?
C11 C10 1.390(2) . ?
C6 C1 1.392(2) . ?
C6 C5 1.389(2) . ?
C13 C15 1.526(2) . ?
C13 C5 1.540(2) . ?
C13 C14 1.539(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 C8 1.399(2) . ?
C9 C10 1.406(2) . ?
C9 C20 1.538(2) . ?
C8 H8 0.9500 . ?
C1 C2 1.394(2) . ?
C24 C29 1.406(3) . ?
C24 C25 1.400(3) . ?
C10 H10 0.9500 . ?
C3 C4 1.408(2) . ?
C3 C2 1.399(3) . ?
C3 C16 1.542(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 C28 1.399(3) . ?
C29 C31 1.518(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.375(3) . ?
C2 H2 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C37 C36 1.403(3) . ?
C37 C38 1.396(3) . ?
C37 C45 1.515(3) . ?
C36 C41 1.399(3) . ?
C25 C26 1.397(3) . ?
C25 C33 1.519(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.534(3) . ?
C31 C30 1.530(3) . ?
C16 C19 1.525(3) . ?
C16 C18 1.527(3) . ?
C16 C17 1.529(3) . ?
C27 H27 0.9500 . ?
C20 C22 1.545(3) . ?
C20 C23 1.516(3) . ?
C20 C21 1.522(3) . ?
C41 C40 1.400(3) . ?
C41 C42 1.511(3) . ?
C33 H33 1.0000 . ?
C33 C35 1.522(3) . ?
C33 C34 1.524(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(4) . ?
C45 H45 1.0000 . ?
C45 C47 1.530(3) . ?
C45 C46 1.530(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.373(4) . ?
C39 H39 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.520(4) . ?
C42 C44 1.514(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C51 C51 1.492(5) 2_767 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.528(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.513(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ge1 N2 86.59(6) . . ?
N3 Ge1 N1 86.14(6) . . ?
N3 Ge1 C48 139.23(8) . . ?
N2 Ge1 N1 141.84(6) . . ?
N2 Ge1 C48 104.84(7) . . ?
N1 Ge1 C48 105.00(7) . . ?
C12 N3 Ge1 112.83(11) . . ?
C12 N3 C6 113.43(13) . . ?
C6 N3 Ge1 113.02(11) . . ?
C7 N2 Ge1 111.20(11) . . ?
C7 N2 C24 117.96(14) . . ?
C24 N2 Ge1 127.63(11) . . ?
C1 N1 Ge1 111.62(11) . . ?
C1 N1 C36 118.73(14) . . ?
C36 N1 Ge1 128.48(12) . . ?
C7 C12 N3 114.88(14) . . ?
C11 C12 N3 121.15(15) . . ?
C11 C12 C7 123.21(15) . . ?
C12 C7 N2 114.06(14) . . ?
C8 C7 N2 127.57(15) . . ?
C8 C7 C12 118.32(15) . . ?
C12 C11 C13 116.27(14) . . ?
C10 C11 C12 116.85(15) . . ?
C10 C11 C13 126.87(15) . . ?
C1 C6 N3 114.85(15) . . ?
C5 C6 N3 121.19(15) . . ?
C5 C6 C1 123.16(16) . . ?
C15 C13 C11 112.32(14) . . ?
C15 C13 C5 111.89(14) . . ?
C15 C13 C14 108.91(14) . . ?
C5 C13 C11 107.15(13) . . ?
C14 C13 C11 107.92(13) . . ?
C14 C13 C5 108.50(14) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C9 C10 119.28(15) . . ?
C8 C9 C20 121.49(16) . . ?
C10 C9 C20 119.24(15) . . ?
C7 C8 C9 120.22(16) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C6 C1 N1 113.82(15) . . ?
C6 C1 C2 118.52(16) . . ?
C2 C1 N1 127.61(16) . . ?
C29 C24 N2 118.65(15) . . ?
C25 C24 N2 120.48(16) . . ?
C25 C24 C29 120.85(16) . . ?
C11 C10 C9 121.70(15) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C4 C3 C16 119.20(16) . . ?
C2 C3 C4 119.19(16) . . ?
C2 C3 C16 121.61(16) . . ?
Ge1 C48 H48A 109.5 . . ?
Ge1 C48 H48B 109.5 . . ?
Ge1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C24 C29 C31 122.70(16) . . ?
C28 C29 C24 118.52(17) . . ?
C28 C29 C31 118.78(17) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.58(16) . . ?
C5 C4 H4 119.2 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.90(18) . . ?
C27 C28 H28 119.6 . . ?
C6 C5 C13 116.29(15) . . ?
C6 C5 C4 116.98(15) . . ?
C4 C5 C13 126.73(15) . . ?
C1 C2 C3 120.17(16) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C37 C45 122.29(17) . . ?
C38 C37 C36 117.8(2) . . ?
C38 C37 C45 119.89(19) . . ?
C37 C36 N1 118.74(17) . . ?
C41 C36 N1 119.90(17) . . ?
C41 C36 C37 121.34(17) . . ?
C24 C25 C33 121.77(16) . . ?
C26 C25 C24 118.15(17) . . ?
C26 C25 C33 120.02(17) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.50(18) . . ?
C27 C26 H26 119.2 . . ?
C29 C31 H31 107.8 . . ?
C29 C31 C32 112.04(17) . . ?
C29 C31 C30 110.95(16) . . ?
C32 C31 H31 107.8 . . ?
C30 C31 H31 107.8 . . ?
C30 C31 C32 110.16(17) . . ?
C19 C16 C3 110.41(15) . . ?
C19 C16 C18 107.9(2) . . ?
C19 C16 C17 108.13(18) . . ?
C18 C16 C3 109.17(16) . . ?
C18 C16 C17 108.60(18) . . ?
C17 C16 C3 112.52(16) . . ?
C28 C27 C26 119.99(18) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C9 C20 C22 108.93(16) . . ?
C23 C20 C9 112.77(17) . . ?
C23 C20 C22 107.9(2) . . ?
C23 C20 C21 108.9(2) . . ?
C21 C20 C9 110.09(17) . . ?
C21 C20 C22 108.2(2) . . ?
C36 C41 C40 118.4(2) . . ?
C36 C41 C42 121.97(17) . . ?
C40 C41 C42 119.6(2) . . ?
C25 C33 H33 108.1 . . ?
C25 C33 C35 109.98(16) . . ?
C25 C33 C34 112.49(18) . . ?
C35 C33 H33 108.1 . . ?
C35 C33 C34 109.82(18) . . ?
C34 C33 H33 108.1 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(2) . . ?
C39 C38 H38 119.2 . . ?
C37 C45 H45 107.7 . . ?
C37 C45 C47 112.03(18) . . ?
C37 C45 C46 111.63(18) . . ?
C47 C45 H45 107.7 . . ?
C47 C45 C46 109.99(18) . . ?
C46 C45 H45 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C40 H40 119.5 . . ?
C39 C40 C41 120.9(2) . . ?
C39 C40 H40 119.5 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.99(19) . . ?
C40 C39 H39 120.0 . . ?
C41 C42 H42 107.4 . . ?
C41 C42 C43 111.0(2) . . ?
C41 C42 C44 113.6(2) . . ?
C43 C42 H42 107.4 . . ?
C44 C42 H42 107.4 . . ?
C44 C42 C43 109.7(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C51 C51 H51A 108.9 2_767 . ?
C51 C51 H51B 108.9 2_767 . ?
C51 C51 C50 113.5(3) 2_767 . ?
H51A C51 H51B 107.7 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C49 C50 C51 110.8(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
Ge1 N3 C12 C7 4.67(18) . . . . ?
Ge1 N3 C12 C11 -165.68(12) . . . . ?
Ge1 N3 C6 C1 -4.84(18) . . . . ?
Ge1 N3 C6 C5 165.29(13) . . . . ?
Ge1 N2 C7 C12 -4.58(18) . . . . ?
Ge1 N2 C7 C8 172.70(14) . . . . ?
Ge1 N2 C24 C29 89.42(18) . . . . ?
Ge1 N2 C24 C25 -91.83(18) . . . . ?
Ge1 N1 C1 C6 5.52(18) . . . . ?
Ge1 N1 C1 C2 -171.96(15) . . . . ?
Ge1 N1 C36 C37 -89.8(2) . . . . ?
Ge1 N1 C36 C41 91.7(2) . . . . ?
N3 Ge1 N2 C7 5.77(11) . . . . ?
N3 Ge1 N2 C24 -153.31(15) . . . . ?
N3 Ge1 N1 C1 -6.59(12) . . . . ?
N3 Ge1 N1 C36 160.70(16) . . . . ?
N3 C12 C7 N2 0.1(2) . . . . ?
N3 C12 C7 C8 -177.50(15) . . . . ?
N3 C12 C11 C13 -3.7(2) . . . . ?
N3 C12 C11 C10 175.85(15) . . . . ?
N3 C6 C1 N1 -0.6(2) . . . . ?
N3 C6 C1 C2 177.16(15) . . . . ?
N3 C6 C5 C13 4.3(2) . . . . ?
N3 C6 C5 C4 -175.38(15) . . . . ?
N2 Ge1 N3 C12 -5.81(11) . . . . ?
N2 Ge1 N3 C6 -136.16(12) . . . . ?
N2 Ge1 N1 C1 72.90(16) . . . . ?
N2 Ge1 N1 C36 -119.80(16) . . . . ?
N2 C7 C8 C9 -174.47(16) . . . . ?
N2 C24 C29 C28 175.44(15) . . . . ?
N2 C24 C29 C31 -4.7(2) . . . . ?
N2 C24 C25 C26 -176.20(16) . . . . ?
N2 C24 C25 C33 1.0(2) . . . . ?
N1 Ge1 N3 C12 136.70(12) . . . . ?
N1 Ge1 N3 C6 6.34(12) . . . . ?
N1 Ge1 N2 C7 -73.58(15) . . . . ?
N1 Ge1 N2 C24 127.35(14) . . . . ?
N1 C1 C2 C3 174.63(16) . . . . ?
N1 C36 C41 C40 178.57(18) . . . . ?
N1 C36 C41 C42 1.6(3) . . . . ?
C12 N3 C6 C1 -134.89(15) . . . . ?
C12 N3 C6 C5 35.2(2) . . . . ?
C12 C7 C8 C9 2.7(2) . . . . ?
C12 C11 C13 C15 163.40(15) . . . . ?
C12 C11 C13 C5 40.13(19) . . . . ?
C12 C11 C13 C14 -76.53(18) . . . . ?
C12 C11 C10 C9 -0.7(2) . . . . ?
C7 N2 C24 C29 -68.4(2) . . . . ?
C7 N2 C24 C25 110.31(18) . . . . ?
C7 C12 C11 C13 -173.28(15) . . . . ?
C7 C12 C11 C10 6.3(2) . . . . ?
C11 C12 C7 N2 170.18(15) . . . . ?
C11 C12 C7 C8 -7.4(2) . . . . ?
C11 C13 C5 C6 -40.42(19) . . . . ?
C11 C13 C5 C4 139.27(17) . . . . ?
C6 N3 C12 C7 134.82(15) . . . . ?
C6 N3 C12 C11 -35.5(2) . . . . ?
C6 C1 C2 C3 -2.7(3) . . . . ?
C13 C11 C10 C9 178.82(16) . . . . ?
C15 C13 C5 C6 -163.95(15) . . . . ?
C15 C13 C5 C4 15.7(2) . . . . ?
C8 C9 C10 C11 -3.6(3) . . . . ?
C8 C9 C20 C22 119.0(2) . . . . ?
C8 C9 C20 C23 -0.7(3) . . . . ?
C8 C9 C20 C21 -122.5(2) . . . . ?
C1 N1 C36 C37 76.8(2) . . . . ?
C1 N1 C36 C41 -101.8(2) . . . . ?
C1 C6 C5 C13 173.64(15) . . . . ?
C1 C6 C5 C4 -6.1(2) . . . . ?
C24 N2 C7 C12 156.75(15) . . . . ?
C24 N2 C7 C8 -26.0(2) . . . . ?
C24 C29 C28 C27 1.6(3) . . . . ?
C24 C29 C31 C32 111.1(2) . . . . ?
C24 C29 C31 C30 -125.34(18) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C24 C25 C33 C35 -93.1(2) . . . . ?
C24 C25 C33 C34 144.1(2) . . . . ?
C10 C11 C13 C15 -16.2(2) . . . . ?
C10 C11 C13 C5 -139.42(17) . . . . ?
C10 C11 C13 C14 103.91(19) . . . . ?
C10 C9 C8 C7 2.5(3) . . . . ?
C10 C9 C20 C22 -61.1(2) . . . . ?
C10 C9 C20 C23 179.2(2) . . . . ?
C10 C9 C20 C21 57.4(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C3 C4 C5 C13 -179.15(16) . . . . ?
C48 Ge1 N3 C12 -114.71(14) . . . . ?
C48 Ge1 N3 C6 114.94(14) . . . . ?
C48 Ge1 N2 C7 146.04(12) . . . . ?
C48 Ge1 N2 C24 -13.04(16) . . . . ?
C48 Ge1 N1 C1 -146.74(12) . . . . ?
C48 Ge1 N1 C36 20.55(18) . . . . ?
C29 C24 C25 C26 2.5(3) . . . . ?
C29 C24 C25 C33 179.75(16) . . . . ?
C29 C28 C27 C26 0.9(3) . . . . ?
C4 C3 C2 C1 -2.4(3) . . . . ?
C4 C3 C16 C19 -59.2(2) . . . . ?
C4 C3 C16 C18 59.2(2) . . . . ?
C4 C3 C16 C17 179.86(18) . . . . ?
C28 C29 C31 C32 -69.0(2) . . . . ?
C28 C29 C31 C30 54.6(2) . . . . ?
C5 C6 C1 N1 -170.48(15) . . . . ?
C5 C6 C1 C2 7.2(3) . . . . ?
C2 C3 C4 C5 3.6(3) . . . . ?
C2 C3 C16 C19 120.7(2) . . . . ?
C2 C3 C16 C18 -120.9(2) . . . . ?
C2 C3 C16 C17 -0.2(3) . . . . ?
C14 C13 C5 C6 75.87(18) . . . . ?
C14 C13 C5 C4 -104.44(19) . . . . ?
C37 C36 C41 C40 0.1(3) . . . . ?
C37 C36 C41 C42 -176.87(19) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C36 N1 C1 C6 -163.16(16) . . . . ?
C36 N1 C1 C2 19.4(3) . . . . ?
C36 C37 C38 C39 0.1(3) . . . . ?
C36 C37 C45 C47 127.8(2) . . . . ?
C36 C37 C45 C46 -108.4(2) . . . . ?
C36 C41 C40 C39 -0.3(3) . . . . ?
C36 C41 C42 C43 103.4(2) . . . . ?
C36 C41 C42 C44 -132.4(2) . . . . ?
C25 C24 C29 C28 -3.3(3) . . . . ?
C25 C24 C29 C31 176.60(16) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C26 C25 C33 C35 84.1(2) . . . . ?
C26 C25 C33 C34 -38.7(3) . . . . ?
C31 C29 C28 C27 -178.35(18) . . . . ?
C16 C3 C4 C5 -176.48(16) . . . . ?
C16 C3 C2 C1 177.64(16) . . . . ?
C20 C9 C8 C7 -177.59(16) . . . . ?
C20 C9 C10 C11 176.54(16) . . . . ?
C41 C40 C39 C38 0.4(4) . . . . ?
C33 C25 C26 C27 -177.25(18) . . . . ?
C38 C37 C36 N1 -178.48(17) . . . . ?
C38 C37 C36 C41 0.0(3) . . . . ?
C38 C37 C45 C47 -54.4(3) . . . . ?
C38 C37 C45 C46 69.4(2) . . . . ?
C45 C37 C36 N1 -0.6(3) . . . . ?
C45 C37 C36 C41 177.85(18) . . . . ?
C45 C37 C38 C39 -177.8(2) . . . . ?
C40 C41 C42 C43 -73.5(3) . . . . ?
C40 C41 C42 C44 50.6(3) . . . . ?
C42 C41 C40 C39 176.7(2) . . . . ?
C51 C51 C50 C49 175.0(3) 2_767 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L2Li6
_database_code_depnum_ccdc_archive 'CCDC 2201768'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H124 Li6 N6, 2.38[C6H14]'
_chemical_formula_sum            'C108.28 H157.32 Li6 N6'
_chemical_formula_weight         1584.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Li Li 0.0008 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4571(7)
_cell_length_b                   42.796(2)
_cell_length_c                   15.4362(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.595(3)
_cell_angle_gamma                90
_cell_volume                     9519.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      53.24
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            103054
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         2.815
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11597
_reflns_number_total             17456
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         17456
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1041P)²+2.1874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C45(H45), C80(H80), C89(H89), C92(H92)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C49(H49), C51(H51), C57(H57), C59(H59), C73(H73), C74(H74),
  C75(H75), C85(H85), C86(H86), C87(H87)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Li1 Li 0.3615(3) 0.66617(10) 0.0920(3) 0.0374(9) Uani 1 1 d . U . . .
Li2 Li 0.4191(3) 0.64894(10) 0.2286(3) 0.0373(9) Uani 1 1 d . U . . .
Li3 Li 0.2352(3) 0.65416(9) -0.0042(2) 0.0338(8) Uani 1 1 d . U . . .
Li4 Li 0.2647(2) 0.62345(9) 0.1480(2) 0.0334(8) Uani 1 1 d . U . . .
Li5 Li 0.4994(3) 0.56950(10) 0.1413(3) 0.0382(9) Uani 1 1 d . U . . .
Li6 Li 0.0578(3) 0.68965(10) 0.1422(3) 0.0393(9) Uani 1 1 d . U . . .
N1 N 0.27631(11) 0.69559(4) 0.04065(11) 0.0284(4) Uani 1 1 d . U . . .
N2 N 0.35411(12) 0.60817(4) 0.24714(12) 0.0311(4) Uani 1 1 d . U . . .
N3 N 0.28098(11) 0.66661(4) 0.21110(11) 0.0287(4) Uani 1 1 d . U . . .
N4 N 0.15046(11) 0.62826(4) 0.06279(12) 0.0308(4) Uani 1 1 d . U . . .
N5 N 0.48659(11) 0.65405(4) 0.12191(12) 0.0285(4) Uani 1 1 d . U . . .
N6 N 0.33451(11) 0.61845(4) 0.03668(11) 0.0278(4) Uani 1 1 d . U . . .
C1 C 0.21759(14) 0.70554(5) 0.10336(14) 0.0280(5) Uani 1 1 d . U . . .
C2 C 0.15106(14) 0.72859(5) 0.08098(15) 0.0297(5) Uani 1 1 d . U . . .
H2 H 0.144281 0.735494 0.022330 0.036 Uiso 1 1 calc R U . . .
C3 C 0.09383(14) 0.74208(5) 0.14009(15) 0.0306(5) Uani 1 1 d . U . . .
C4 C 0.10641(15) 0.73130(6) 0.22522(15) 0.0339(5) Uani 1 1 d . U . . .
H4 H 0.070511 0.740382 0.267585 0.041 Uiso 1 1 calc R U . . .
C5 C 0.16994(14) 0.70752(5) 0.25147(14) 0.0311(5) Uani 1 1 d . U . . .
C6 C 0.22362(14) 0.69234(5) 0.19048(14) 0.0284(5) Uani 1 1 d . U . . .
C7 C 0.31465(15) 0.62357(6) 0.31477(15) 0.0335(5) Uani 1 1 d . U . . .
C8 C 0.30806(17) 0.61033(6) 0.39714(15) 0.0403(6) Uani 1 1 d . U . . .
H8 H 0.331496 0.589827 0.407787 0.048 Uiso 1 1 calc R U . . .
C9 C 0.26827(19) 0.62615(7) 0.46426(16) 0.0477(7) Uani 1 1 d . U . . .
C10 C 0.23380(18) 0.65560(6) 0.44594(16) 0.0450(6) Uani 1 1 d . U . . .
H10 H 0.208870 0.667093 0.491296 0.054 Uiso 1 1 calc R U . . .
C11 C 0.23364(15) 0.66950(6) 0.36350(15) 0.0362(6) Uani 1 1 d . U . . .
C12 C 0.27536(14) 0.65429(5) 0.29618(14) 0.0316(5) Uani 1 1 d . U . . .
C13 C 0.18991(15) 0.70147(6) 0.34873(15) 0.0349(5) Uani 1 1 d . U . . .
C14 C 0.25810(18) 0.72697(6) 0.38394(17) 0.0476(7) Uani 1 1 d . U . . .
H14A H 0.314082 0.726305 0.352145 0.071 Uiso 1 1 calc R U . . .
H14B H 0.274947 0.723326 0.445879 0.071 Uiso 1 1 calc R U . . .
H14C H 0.228657 0.747519 0.376213 0.071 Uiso 1 1 calc R U . . .
C15 C 0.10086(17) 0.70438(7) 0.39718(17) 0.0472(7) Uani 1 1 d . U . . .
H15A H 0.074797 0.725388 0.388420 0.071 Uiso 1 1 calc R U . . .
H15B H 0.115923 0.700754 0.459400 0.071 Uiso 1 1 calc R U . . .
H15C H 0.055376 0.688847 0.374461 0.071 Uiso 1 1 calc R U . . .
C16 C 0.02683(15) 0.76908(6) 0.11314(16) 0.0360(6) Uani 1 1 d . U . . .
C17 C 0.07828(18) 0.79970(6) 0.1304(2) 0.0632(9) Uani 1 1 d . U . . .
H17A H 0.035713 0.817214 0.117538 0.095 Uiso 1 1 calc R U . . .
H17B H 0.130028 0.801030 0.093269 0.095 Uiso 1 1 calc R U . . .
H17C H 0.102273 0.800599 0.191563 0.095 Uiso 1 1 calc R U . . .
C18 C -0.0087(2) 0.76704(8) 0.01798(18) 0.0627(9) Uani 1 1 d . U . . .
H18A H -0.040371 0.747001 0.007085 0.094 Uiso 1 1 calc R U . . .
H18B H 0.043583 0.768625 -0.018418 0.094 Uiso 1 1 calc R U . . .
H18C H -0.052349 0.784168 0.003890 0.094 Uiso 1 1 calc R U . . .
C19 C -0.05798(15) 0.76828(6) 0.16580(16) 0.0386(6) Uani 1 1 d . U . . .
H19A H -0.038494 0.771496 0.227425 0.058 Uiso 1 1 calc R U . . .
H19B H -0.088783 0.747951 0.158207 0.058 Uiso 1 1 calc R U . . .
H19C H -0.101187 0.784871 0.145600 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2654(3) 0.61220(8) 0.55557(19) 0.0700(10) Uani 1 1 d . U . . .
C21 C 0.3464(4) 0.62849(10) 0.6162(2) 0.1162(17) Uani 1 1 d . U . . .
H21A H 0.406660 0.622917 0.595671 0.174 Uiso 1 1 calc R U . . .
H21B H 0.343649 0.621308 0.676196 0.174 Uiso 1 1 calc R U . . .
H21C H 0.338495 0.651223 0.613789 0.174 Uiso 1 1 calc R U . . .
C22 C 0.2842(3) 0.57730(8) 0.5582(2) 0.0885(12) Uani 1 1 d . U . . .
H22A H 0.236855 0.566496 0.520330 0.133 Uiso 1 1 calc R U . . .
H22B H 0.282356 0.569699 0.617899 0.133 Uiso 1 1 calc R U . . .
H22C H 0.345637 0.573190 0.538004 0.133 Uiso 1 1 calc R U . . .
C23 C 0.1723(3) 0.61885(11) 0.5916(3) 0.1236(19) Uani 1 1 d . U . . .
H23A H 0.161026 0.641430 0.591209 0.185 Uiso 1 1 calc R U . . .
H23B H 0.173241 0.611005 0.651313 0.185 Uiso 1 1 calc R U . . .
H23C H 0.122784 0.608387 0.555457 0.185 Uiso 1 1 calc R U . . .
C24 C 0.40236(15) 0.57973(5) 0.26034(15) 0.0324(5) Uani 1 1 d . U . . .
C25 C 0.36414(16) 0.55192(6) 0.22122(15) 0.0357(6) Uani 1 1 d . U . . .
C26 C 0.42061(17) 0.52563(6) 0.21095(18) 0.0428(6) Uani 1 1 d . U . . .
H26 H 0.395541 0.507970 0.180051 0.051 Uiso 1 1 calc R U . . .
C27 C 0.51205(17) 0.52506(6) 0.24508(18) 0.0456(6) Uani 1 1 d . U . . .
H27 H 0.550607 0.507621 0.235540 0.055 Uiso 1 1 calc R U . . .
C28 C 0.54617(17) 0.55028(6) 0.29320(17) 0.0453(6) Uani 1 1 d . U . . .
H28 H 0.607308 0.549188 0.320600 0.054 Uiso 1 1 calc R U . . .
C29 C 0.49409(16) 0.57743(6) 0.30320(16) 0.0371(6) Uani 1 1 d . U . . .
C30 C 0.53864(17) 0.60250(7) 0.36155(17) 0.0445(6) Uani 1 1 d . U . . .
H30 H 0.500614 0.621969 0.353831 0.053 Uiso 1 1 calc R U . . .
C31 C 0.63825(18) 0.61004(7) 0.3409(2) 0.0548(7) Uani 1 1 d . U . . .
H31A H 0.677171 0.591433 0.350945 0.082 Uiso 1 1 calc R U . . .
H31B H 0.662752 0.627023 0.378695 0.082 Uiso 1 1 calc R U . . .
H31C H 0.638471 0.616469 0.280032 0.082 Uiso 1 1 calc R U . . .
C32 C 0.5408(2) 0.59244(8) 0.45740(19) 0.0656(9) Uani 1 1 d . U . . .
H32A H 0.477737 0.587424 0.471906 0.098 Uiso 1 1 calc R U . . .
H32B H 0.565665 0.609513 0.494626 0.098 Uiso 1 1 calc R U . . .
H32C H 0.580413 0.573961 0.466693 0.098 Uiso 1 1 calc R U . . .
C33 C 0.26033(16) 0.54789(6) 0.20078(17) 0.0413(6) Uani 1 1 d . U . . .
H33 H 0.231618 0.569044 0.192533 0.050 Uiso 1 1 calc R U . . .
C34 C 0.23193(18) 0.52828(7) 0.12165(18) 0.0495(7) Uani 1 1 d . U . . .
H34A H 0.257880 0.537356 0.070578 0.074 Uiso 1 1 calc R U . . .
H34B H 0.164091 0.527819 0.112355 0.074 Uiso 1 1 calc R U . . .
H34C H 0.255416 0.506950 0.130697 0.074 Uiso 1 1 calc R U . . .
C35 C 0.22359(19) 0.53272(8) 0.2826(2) 0.0631(9) Uani 1 1 d . U . . .
H35A H 0.256536 0.513052 0.295538 0.095 Uiso 1 1 calc R U . . .
H35B H 0.157009 0.528562 0.271758 0.095 Uiso 1 1 calc R U . . .
H35C H 0.234014 0.546973 0.332081 0.095 Uiso 1 1 calc R U . . .
C36 C 0.30188(13) 0.71973(5) -0.01656(14) 0.0282(5) Uani 1 1 d . U . . .
C37 C 0.34981(14) 0.74669(5) 0.01565(15) 0.0320(5) Uani 1 1 d . U . . .
C38 C 0.37334(15) 0.76987(6) -0.04249(17) 0.0373(6) Uani 1 1 d . U . . .
H38 H 0.403287 0.788285 -0.020281 0.045 Uiso 1 1 calc R U . . .
C39 C 0.35453(15) 0.76685(6) -0.13062(17) 0.0401(6) Uani 1 1 d . U . . .
H39 H 0.371556 0.782853 -0.168914 0.048 Uiso 1 1 calc R U . . .
C40 C 0.31043(15) 0.74014(6) -0.16274(16) 0.0363(6) Uani 1 1 d . U . . .
H40 H 0.298158 0.737786 -0.223776 0.044 Uiso 1 1 calc R U . . .
C41 C 0.28359(14) 0.71665(5) -0.10796(15) 0.0305(5) Uani 1 1 d . U . . .
C42 C 0.23474(16) 0.68800(6) -0.14774(15) 0.0361(5) Uani 1 1 d . U . . .
H42 H 0.1860(16) 0.6808(5) -0.1028(16) 0.042(7) Uiso 1 1 d . . . . .
C43 C 0.18361(17) 0.69373(7) -0.23756(16) 0.0468(7) Uani 1 1 d . U . . .
H43A H 0.228992 0.696206 -0.280929 0.070 Uiso 1 1 calc R U . . .
H43B H 0.146026 0.712736 -0.235688 0.070 Uiso 1 1 calc R U . . .
H43C H 0.143209 0.675885 -0.253296 0.070 Uiso 1 1 calc R U . . .
C44 C 0.30054(18) 0.66016(7) -0.15481(18) 0.0405(6) Uani 1 1 d . U . . .
H44A H 0.2603(18) 0.6399(6) -0.1754(17) 0.051(8) Uiso 1 1 d . . . . .
H44B H 0.3424(17) 0.6567(6) -0.0952(18) 0.048(7) Uiso 1 1 d . . . . .
H44C H 0.3461(17) 0.6663(6) -0.2039(17) 0.048(7) Uiso 1 1 d . . . . .
C45 C 0.38389(15) 0.75088(6) 0.11088(16) 0.0368(6) Uani 1 1 d . U . . .
H45 H 0.376577 0.730340 0.140482 0.044 Uiso 1 1 calc R U . . .
C46 C 0.48728(15) 0.75937(6) 0.12095(18) 0.0448(6) Uani 1 1 d . U . . .
H46A H 0.495721 0.780692 0.099800 0.067 Uiso 1 1 calc R U . . .
H46B H 0.522141 0.744759 0.087100 0.067 Uiso 1 1 calc R U . . .
H46C H 0.510011 0.758092 0.182386 0.067 Uiso 1 1 calc R U . . .
C47 C 0.32947(17) 0.77522(7) 0.15883(19) 0.0527(7) Uani 1 1 d . U . . .
H47A H 0.356792 0.777273 0.218740 0.079 Uiso 1 1 calc R U . . .
H47B H 0.264664 0.768545 0.159239 0.079 Uiso 1 1 calc R U . . .
H47C H 0.332142 0.795411 0.129198 0.079 Uiso 1 1 calc R U . . .
C48 C 0.16889(14) 0.60469(5) 0.00445(14) 0.0292(5) Uani 1 1 d . U . . .
C49 C 0.10128(14) 0.58605(5) -0.03942(15) 0.0322(5) Uani 1 1 d . U . . .
H49 H 0.038122 0.589665 -0.029650 0.039 Uiso 1 1 calc R U . . .
C50 C 0.12175(15) 0.56236(6) -0.09696(15) 0.0341(5) Uani 1 1 d . U . . .
C51 C 0.21463(15) 0.55736(6) -0.10833(15) 0.0353(5) Uani 1 1 d . U . . .
H51 H 0.230537 0.541645 -0.148003 0.042 Uiso 1 1 calc R U . . .
C52 C 0.28633(14) 0.57451(5) -0.06375(15) 0.0304(5) Uani 1 1 d . U . . .
C53 C 0.26611(14) 0.59895(5) -0.00835(14) 0.0277(5) Uani 1 1 d . U . . .
C54 C 0.50077(14) 0.62468(5) 0.08534(14) 0.0280(5) Uani 1 1 d . U . . .
C55 C 0.42572(13) 0.60755(5) 0.03795(14) 0.0264(5) Uani 1 1 d . U . . .
C56 C 0.45253(14) 0.58072(5) -0.00744(14) 0.0281(5) Uani 1 1 d . U . . .
C57 C 0.54464(14) 0.56951(5) 0.00065(15) 0.0304(5) Uani 1 1 d . U . . .
H57 H 0.559033 0.551270 -0.030686 0.036 Uiso 1 1 calc R U . . .
C58 C 0.61515(14) 0.58395(5) 0.05239(15) 0.0306(5) Uani 1 1 d . U . . .
C59 C 0.59022(14) 0.61133(5) 0.09372(15) 0.0307(5) Uani 1 1 d . U . . .
H59 H 0.636729 0.621701 0.130017 0.037 Uiso 1 1 calc R U . . .
C60 C 0.38637(15) 0.56599(6) -0.07811(15) 0.0341(5) Uani 1 1 d . U . . .
C61 C 0.41054(17) 0.57896(8) -0.16632(17) 0.0534(8) Uani 1 1 d . U . . .
H61A H 0.473972 0.572840 -0.176899 0.080 Uiso 1 1 calc R U . . .
H61B H 0.405912 0.601807 -0.165835 0.080 Uiso 1 1 calc R U . . .
H61C H 0.367140 0.570518 -0.212483 0.080 Uiso 1 1 calc R U . . .
C62 C 0.39885(17) 0.53014(6) -0.0778(2) 0.0552(8) Uani 1 1 d . U . . .
H62A H 0.351692 0.520679 -0.118784 0.083 Uiso 1 1 calc R U . . .
H62B H 0.392013 0.522059 -0.019236 0.083 Uiso 1 1 calc R U . . .
H62C H 0.460761 0.524951 -0.095102 0.083 Uiso 1 1 calc R U . . .
C63 C 0.71619(14) 0.57211(5) 0.06150(16) 0.0351(6) Uani 1 1 d . U . . .
C64 C 0.73011(16) 0.54441(6) 0.0026(2) 0.0483(7) Uani 1 1 d . U . . .
H64A H 0.713629 0.550413 -0.057978 0.072 Uiso 1 1 calc R U . . .
H64B H 0.690455 0.527089 0.018377 0.072 Uiso 1 1 calc R U . . .
H64C H 0.795236 0.537852 0.009229 0.072 Uiso 1 1 calc R U . . .
C65 C 0.78163(15) 0.59809(6) 0.0363(2) 0.0495(7) Uani 1 1 d . U . . .
H65A H 0.845997 0.590863 0.045361 0.074 Uiso 1 1 calc R U . . .
H65B H 0.773173 0.616557 0.072325 0.074 Uiso 1 1 calc R U . . .
H65C H 0.767628 0.603491 -0.025093 0.074 Uiso 1 1 calc R U . . .
C66 C 0.74226(18) 0.56227(8) 0.15510(19) 0.0559(8) Uani 1 1 d . U . . .
H66A H 0.805979 0.554276 0.160271 0.084 Uiso 1 1 calc R U . . .
H66B H 0.699777 0.545876 0.171696 0.084 Uiso 1 1 calc R U . . .
H66C H 0.737786 0.580336 0.193562 0.084 Uiso 1 1 calc R U . . .
C67 C 0.04650(16) 0.54283(6) -0.14676(18) 0.0422(6) Uani 1 1 d . U . . .
C68 C 0.0316(2) 0.55613(10) -0.2417(2) 0.0855(12) Uani 1 1 d . U . . .
H68A H -0.018844 0.544723 -0.273874 0.128 Uiso 1 1 calc R U . . .
H68B H 0.088871 0.553629 -0.270953 0.128 Uiso 1 1 calc R U . . .
H68C H 0.015633 0.578355 -0.239381 0.128 Uiso 1 1 calc R U . . .
C69 C 0.0754(2) 0.50891(7) -0.1520(3) 0.0808(12) Uani 1 1 d . U . . .
H69A H 0.085902 0.500309 -0.093213 0.121 Uiso 1 1 calc R U . . .
H69B H 0.132689 0.507440 -0.181624 0.121 Uiso 1 1 calc R U . . .
H69C H 0.026167 0.497023 -0.184617 0.121 Uiso 1 1 calc R U . . .
C70 C -0.04621(19) 0.54454(8) -0.1075(2) 0.0714(10) Uani 1 1 d . U . . .
H70A H -0.089858 0.529974 -0.137973 0.107 Uiso 1 1 calc R U . . .
H70B H -0.070751 0.565845 -0.113305 0.107 Uiso 1 1 calc R U . . .
H70C H -0.037936 0.538894 -0.045832 0.107 Uiso 1 1 calc R U . . .
C71 C 0.56217(14) 0.67531(5) 0.11642(15) 0.0299(5) Uani 1 1 d . U . . .
C72 C 0.59524(14) 0.68323(5) 0.03505(15) 0.0314(5) Uani 1 1 d . U . . .
C73 C 0.66863(15) 0.70429(6) 0.03246(17) 0.0383(6) Uani 1 1 d . U . . .
H73 H 0.692040 0.708909 -0.021871 0.046 Uiso 1 1 calc R U . . .
C74 C 0.70791(16) 0.71851(6) 0.10591(18) 0.0431(6) Uani 1 1 d . U . . .
H74 H 0.757450 0.732924 0.102443 0.052 Uiso 1 1 calc R U . . .
C75 C 0.67455(15) 0.71162(6) 0.18519(17) 0.0395(6) Uani 1 1 d . U . . .
H75 H 0.700885 0.721735 0.236114 0.047 Uiso 1 1 calc R U . . .
C76 C 0.60321(15) 0.69017(6) 0.19186(16) 0.0346(5) Uani 1 1 d . U . . .
C77 C 0.57000(16) 0.68343(7) 0.28080(17) 0.0411(6) Uani 1 1 d . U . . .
H77 H 0.5527(16) 0.6603(6) 0.2834(15) 0.039(7) Uiso 1 1 d . . . . .
C78 C 0.64372(18) 0.68879(7) 0.35662(18) 0.0533(7) Uani 1 1 d . U . . .
H78A H 0.701279 0.678126 0.344514 0.080 Uiso 1 1 calc R U . . .
H78B H 0.621364 0.680417 0.410225 0.080 Uiso 1 1 calc R U . . .
H78C H 0.655559 0.711232 0.363493 0.080 Uiso 1 1 calc R U . . .
C79 C 0.48262(19) 0.70115(8) 0.2983(2) 0.0457(7) Uani 1 1 d . U . . .
H79A H 0.428(2) 0.6999(7) 0.252(2) 0.078(10) Uiso 1 1 d . . . . .
H79B H 0.500(2) 0.7235(8) 0.309(2) 0.075(10) Uiso 1 1 d . . . . .
H79C H 0.457(2) 0.6926(7) 0.350(2) 0.061(9) Uiso 1 1 d . . . . .
C80 C 0.54975(15) 0.67188(6) -0.05170(15) 0.0352(5) Uani 1 1 d . U . . .
H80 H 0.491594 0.660550 -0.039874 0.042 Uiso 1 1 calc R U . . .
C81 C 0.52246(16) 0.69952(6) -0.11101(17) 0.0410(6) Uani 1 1 d . U . . .
H81A H 0.487747 0.714789 -0.079126 0.061 Uiso 1 1 calc R U . . .
H81B H 0.483590 0.692128 -0.161814 0.061 Uiso 1 1 calc R U . . .
H81C H 0.578532 0.709381 -0.130109 0.061 Uiso 1 1 calc R U . . .
C82 C 0.61019(19) 0.64940(6) -0.09925(17) 0.0484(7) Uani 1 1 d . U . . .
H82A H 0.668826 0.659663 -0.109801 0.073 Uiso 1 1 calc R U . . .
H82B H 0.577616 0.643388 -0.154879 0.073 Uiso 1 1 calc R U . . .
H82C H 0.622910 0.630705 -0.063595 0.073 Uiso 1 1 calc R U . . .
C83 C 0.05952(14) 0.63762(5) 0.07948(15) 0.0313(5) Uani 1 1 d . U . . .
C84 C 0.03051(14) 0.63249(6) 0.16491(15) 0.0330(5) Uani 1 1 d . U . . .
C85 C -0.04537(15) 0.64889(6) 0.19298(17) 0.0394(6) Uani 1 1 d . U . . .
H85 H -0.060472 0.646600 0.251417 0.047 Uiso 1 1 calc R U . . .
C86 C -0.09887(15) 0.66833(6) 0.13774(17) 0.0404(6) Uani 1 1 d . U . . .
H86 H -0.148540 0.680008 0.158288 0.048 Uiso 1 1 calc R U . . .
C87 C -0.07857(15) 0.67039(6) 0.05228(17) 0.0384(6) Uani 1 1 d . U . . .
H87 H -0.118144 0.682364 0.012969 0.046 Uiso 1 1 calc R U . . .
C88 C -0.00127(14) 0.65538(6) 0.02117(16) 0.0340(5) Uani 1 1 d . U . . .
C89 C 0.00876(15) 0.65868(6) -0.07628(15) 0.0360(6) Uani 1 1 d . U . . .
H89 H 0.070117 0.649722 -0.088947 0.043 Uiso 1 1 calc R U . . .
C90 C -0.06758(17) 0.64031(7) -0.12879(18) 0.0477(7) Uani 1 1 d . U . . .
H90A H -0.128020 0.649822 -0.121018 0.072 Uiso 1 1 calc R U . . .
H90B H -0.067434 0.618618 -0.108439 0.072 Uiso 1 1 calc R U . . .
H90C H -0.056096 0.640742 -0.190496 0.072 Uiso 1 1 calc R U . . .
C91 C 0.00493(17) 0.69245(6) -0.10748(17) 0.0431(6) Uani 1 1 d . U . . .
H91A H 0.012780 0.693091 -0.169928 0.065 Uiso 1 1 calc R U . . .
H91B H 0.054759 0.704428 -0.076089 0.065 Uiso 1 1 calc R U . . .
H91C H -0.055200 0.701570 -0.096492 0.065 Uiso 1 1 calc R U . . .
C92 C 0.07259(16) 0.60659(6) 0.22191(16) 0.0375(6) Uani 1 1 d . U . . .
H92 H 0.140733 0.605980 0.214906 0.045 Uiso 1 1 calc R U . . .
C93 C 0.05932(19) 0.60921(7) 0.31850(18) 0.0521(7) Uani 1 1 d . U . . .
H93A H -0.006849 0.607520 0.327431 0.078 Uiso 1 1 calc R U . . .
H93B H 0.082873 0.629445 0.340271 0.078 Uiso 1 1 calc R U . . .
H93C H 0.093385 0.592358 0.349961 0.078 Uiso 1 1 calc R U . . .
C94 C 0.02971(19) 0.57606(6) 0.1853(2) 0.0516(7) Uani 1 1 d . U . . .
H94A H 0.052825 0.558495 0.221539 0.077 Uiso 1 1 calc R U . . .
H94B H 0.046935 0.573018 0.125720 0.077 Uiso 1 1 calc R U . . .
H94C H -0.038007 0.577174 0.185130 0.077 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
Li1 Li2 2.325(6) . ?
Li1 Li3 2.317(5) . ?
Li1 Li4 2.498(5) . ?
Li1 N1 1.890(4) . ?
Li1 N3 2.254(4) . ?
Li1 N5 1.903(4) . ?
Li1 N6 2.236(4) . ?
Li1 C1 2.693(4) . ?
Li1 C54 2.693(4) . ?
Li2 Li4 2.698(5) . ?
Li2 N2 2.013(5) . ?
Li2 N3 2.133(4) . ?
Li2 N5 1.992(4) . ?
Li2 C7 2.356(5) . ?
Li2 C12 2.410(4) . ?
Li2 C54 2.789(4) . ?
Li2 C77 2.703(5) . ?
Li2 H77 2.10(2) . ?
Li2 C79 2.614(5) . ?
Li2 H79A 2.21(3) . ?
Li3 Li4 2.696(6) . ?
Li3 N1 1.978(4) . ?
Li3 N4 2.000(4) . ?
Li3 N6 2.157(4) . ?
Li3 C1 2.779(4) . ?
Li3 C42 2.647(5) . ?
Li3 H42 1.99(2) . ?
Li3 C44 2.591(5) . ?
Li3 H44B 2.18(3) . ?
Li3 C48 2.332(5) . ?
Li3 C53 2.406(5) . ?
Li4 N2 2.030(4) . ?
Li4 N3 2.092(4) . ?
Li4 N4 2.038(4) . ?
Li4 N6 2.073(4) . ?
Li4 C7 2.617(4) . ?
Li4 C12 2.634(4) . ?
Li4 C48 2.643(4) . ?
Li4 C53 2.634(4) . ?
Li5 C24 2.438(4) . ?
Li5 C25 2.509(4) . ?
Li5 C26 2.484(5) . ?
Li5 C27 2.484(5) . ?
Li5 C28 2.525(5) . ?
Li5 C29 2.529(5) . ?
Li5 C54 2.515(5) . ?
Li5 C55 2.462(5) . ?
Li5 C56 2.390(5) . ?
Li5 C57 2.318(5) . ?
Li5 C58 2.332(4) . ?
Li5 C59 2.372(5) . ?
Li6 C1 2.526(4) . ?
Li6 C2 2.386(5) . ?
Li6 C3 2.304(5) . ?
Li6 C4 2.273(5) . ?
Li6 C5 2.371(5) . ?
Li6 C6 2.456(4) . ?
Li6 C83 2.429(5) . ?
Li6 C84 2.507(5) . ?
Li6 C85 2.463(5) . ?
Li6 C86 2.437(4) . ?
Li6 C87 2.461(5) . ?
Li6 C88 2.473(5) . ?
N1 C1 1.404(3) . ?
N1 C36 1.427(3) . ?
N2 C7 1.394(3) . ?
N2 C24 1.410(3) . ?
N3 C6 1.400(3) . ?
N3 C12 1.423(3) . ?
N4 C48 1.392(3) . ?
N4 C83 1.418(3) . ?
N5 C54 1.400(3) . ?
N5 C71 1.430(3) . ?
N6 C53 1.431(3) . ?
N6 C55 1.397(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.455(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(3) . ?
C3 C4 1.391(3) . ?
C3 C16 1.543(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(3) . ?
C5 C6 1.424(3) . ?
C5 C13 1.528(3) . ?
C7 C8 1.402(3) . ?
C7 C12 1.452(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 C10 1.376(4) . ?
C9 C20 1.534(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(3) . ?
C11 C12 1.403(3) . ?
C11 C13 1.517(3) . ?
C13 C14 1.540(4) . ?
C13 C15 1.545(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(4) . ?
C16 C18 1.519(4) . ?
C16 C19 1.525(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.599(6) . ?
C20 C22 1.518(4) . ?
C20 C23 1.524(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.426(3) . ?
C24 C29 1.437(3) . ?
C25 C26 1.406(3) . ?
C25 C33 1.518(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(3) . ?
C29 C30 1.511(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.534(4) . ?
C30 C32 1.539(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.511(4) . ?
C33 C35 1.551(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.416(3) . ?
C36 C41 1.421(3) . ?
C37 C38 1.398(3) . ?
C37 C45 1.523(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.372(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 C42 1.519(3) . ?
C42 H42 1.07(2) . ?
C42 C43 1.538(3) . ?
C42 C44 1.534(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 1.08(3) . ?
C44 H44B 1.07(3) . ?
C44 H44C 1.08(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.534(3) . ?
C45 C47 1.531(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.394(3) . ?
C48 C53 1.456(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(3) . ?
C50 C51 1.385(3) . ?
C50 C67 1.529(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.405(3) . ?
C52 C53 1.397(3) . ?
C52 C60 1.525(3) . ?
C54 C55 1.457(3) . ?
C54 C59 1.410(3) . ?
C55 C56 1.415(3) . ?
C56 C57 1.412(3) . ?
C56 C60 1.528(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(3) . ?
C58 C59 1.396(3) . ?
C58 C63 1.542(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.536(3) . ?
C60 C62 1.544(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.517(3) . ?
C63 C65 1.530(3) . ?
C63 C66 1.523(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.570(4) . ?
C67 C69 1.515(4) . ?
C67 C70 1.516(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.420(3) . ?
C71 C76 1.415(3) . ?
C72 C73 1.395(3) . ?
C72 C80 1.523(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.369(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(3) . ?
C76 C77 1.518(3) . ?
C77 H77 1.02(3) . ?
C77 C78 1.536(3) . ?
C77 C79 1.516(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 1.03(3) . ?
C79 H79B 1.00(3) . ?
C79 H79C 0.98(3) . ?
C80 H80 1.0000 . ?
C80 C81 1.528(3) . ?
C80 C82 1.527(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.432(3) . ?
C83 C88 1.426(3) . ?
C84 C85 1.400(3) . ?
C84 C92 1.512(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.383(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.377(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.406(3) . ?
C88 C89 1.529(3) . ?
C89 H89 1.0000 . ?
C89 C90 1.533(3) . ?
C89 C91 1.523(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 1.0000 . ?
C92 C93 1.523(3) . ?
C92 C94 1.535(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li2 Li1 Li4 67.90(17) . . ?
Li2 Li1 C1 111.21(19) . . ?
Li2 Li1 C54 67.07(15) . . ?
Li3 Li1 Li2 135.9(2) . . ?
Li3 Li1 Li4 67.99(17) . . ?
Li3 Li1 C1 66.89(14) . . ?
Li3 Li1 C54 112.51(19) . . ?
Li4 Li1 C1 88.75(15) . . ?
Li4 Li1 C54 88.39(16) . . ?
N1 Li1 Li2 140.0(2) . . ?
N1 Li1 Li3 54.96(15) . . ?
N1 Li1 Li4 105.58(19) . . ?
N1 Li1 N3 88.56(16) . . ?
N1 Li1 N5 149.1(2) . . ?
N1 Li1 N6 111.16(19) . . ?
N1 Li1 C1 29.56(9) . . ?
N1 Li1 C54 152.5(2) . . ?
N3 Li1 Li2 55.49(14) . . ?
N3 Li1 Li3 95.33(17) . . ?
N3 Li1 Li4 51.93(13) . . ?
N3 Li1 C1 59.31(11) . . ?
N3 Li1 C54 118.23(18) . . ?
N5 Li1 Li2 55.13(15) . . ?
N5 Li1 Li3 141.3(2) . . ?
N5 Li1 Li4 105.3(2) . . ?
N5 Li1 N3 110.3(2) . . ?
N5 Li1 N6 88.68(17) . . ?
N5 Li1 C1 151.5(2) . . ?
N5 Li1 C54 29.57(9) . . ?
N6 Li1 Li2 95.47(19) . . ?
N6 Li1 Li3 56.52(14) . . ?
N6 Li1 Li4 51.57(13) . . ?
N6 Li1 N3 103.50(17) . . ?
N6 Li1 C1 118.98(16) . . ?
N6 Li1 C54 59.42(11) . . ?
C54 Li1 C1 177.08(19) . . ?
Li1 Li2 Li4 59.11(15) . . ?
Li1 Li2 C7 117.30(19) . . ?
Li1 Li2 C12 95.93(17) . . ?
Li1 Li2 C54 62.78(14) . . ?
Li1 Li2 C77 108.63(19) . . ?
Li1 Li2 H77 122.8(7) . . ?
Li1 Li2 C79 101.0(2) . . ?
Li1 Li2 H79A 81.1(9) . . ?
Li4 Li2 C54 82.60(14) . . ?
Li4 Li2 C77 167.6(2) . . ?
Li4 Li2 H77 168.2(7) . . ?
Li4 Li2 H79A 120.5(9) . . ?
N2 Li2 Li1 105.4(2) . . ?
N2 Li2 Li4 48.43(13) . . ?
N2 Li2 N3 83.22(15) . . ?
N2 Li2 C7 36.15(10) . . ?
N2 Li2 C12 65.92(13) . . ?
N2 Li2 C54 91.28(16) . . ?
N2 Li2 C77 143.7(2) . . ?
N2 Li2 H77 124.6(7) . . ?
N2 Li2 C79 146.6(2) . . ?
N2 Li2 H79A 148.5(8) . . ?
N3 Li2 Li1 60.55(15) . . ?
N3 Li2 Li4 49.66(12) . . ?
N3 Li2 C7 66.33(13) . . ?
N3 Li2 C12 35.86(9) . . ?
N3 Li2 C54 118.88(18) . . ?
N3 Li2 C77 124.70(19) . . ?
N3 Li2 H77 142.1(7) . . ?
N3 Li2 C79 92.48(16) . . ?
N3 Li2 H79A 73.2(9) . . ?
N5 Li2 Li1 51.60(14) . . ?
N5 Li2 Li4 96.04(18) . . ?
N5 Li2 N2 118.5(2) . . ?
N5 Li2 N3 111.8(2) . . ?
N5 Li2 C7 153.6(2) . . ?
N5 Li2 C12 147.5(2) . . ?
N5 Li2 C54 28.25(9) . . ?
N5 Li2 C77 75.51(14) . . ?
N5 Li2 H77 79.2(7) . . ?
N5 Li2 C79 93.86(17) . . ?
N5 Li2 H79A 90.0(8) . . ?
C7 Li2 Li4 61.93(13) . . ?
C7 Li2 C12 35.45(10) . . ?
C7 Li2 C54 127.39(18) . . ?
C7 Li2 C77 128.46(18) . . ?
C7 Li2 H77 119.3(7) . . ?
C7 Li2 C79 112.42(18) . . ?
C7 Li2 H79A 113.2(8) . . ?
C12 Li2 Li4 61.79(13) . . ?
C12 Li2 C54 144.38(18) . . ?
C12 Li2 C77 121.49(18) . . ?
C12 Li2 H77 126.9(7) . . ?
C12 Li2 C79 91.55(15) . . ?
C12 Li2 H79A 82.9(8) . . ?
C54 Li2 H77 88.4(7) . . ?
C54 Li2 H79A 118.2(8) . . ?
C77 Li2 C54 93.27(13) . . ?
C77 Li2 H77 20.0(7) . . ?
C77 Li2 H79A 51.6(9) . . ?
H77 Li2 H79A 70.6(11) . . ?
C79 Li2 Li4 141.77(19) . . ?
C79 Li2 C54 119.18(16) . . ?
C79 Li2 C77 33.08(9) . . ?
C79 Li2 H77 49.9(7) . . ?
C79 Li2 H79A 22.7(9) . . ?
Li1 Li3 Li4 59.21(16) . . ?
Li1 Li3 C1 63.05(14) . . ?
Li1 Li3 C42 111.33(19) . . ?
Li1 Li3 H42 125.3(7) . . ?
Li1 Li3 C44 103.15(18) . . ?
Li1 Li3 H44B 80.6(7) . . ?
Li1 Li3 C48 118.1(2) . . ?
Li1 Li3 C53 95.52(18) . . ?
Li4 Li3 C1 83.14(14) . . ?
Li4 Li3 H42 165.7(7) . . ?
Li4 Li3 H44B 121.1(7) . . ?
N1 Li3 Li1 51.48(15) . . ?
N1 Li3 Li4 96.29(18) . . ?
N1 Li3 N4 119.7(2) . . ?
N1 Li3 N6 111.00(18) . . ?
N1 Li3 C1 28.46(8) . . ?
N1 Li3 C42 77.46(15) . . ?
N1 Li3 H42 80.3(7) . . ?
N1 Li3 C44 95.98(17) . . ?
N1 Li3 H44B 88.3(7) . . ?
N1 Li3 C48 155.1(2) . . ?
N1 Li3 C53 146.9(2) . . ?
N4 Li3 Li1 106.0(2) . . ?
N4 Li3 Li4 48.70(12) . . ?
N4 Li3 N6 82.93(16) . . ?
N4 Li3 C1 92.32(15) . . ?
N4 Li3 C42 140.86(19) . . ?
N4 Li3 H42 121.2(7) . . ?
N4 Li3 C44 143.2(2) . . ?
N4 Li3 H44B 149.2(7) . . ?
N4 Li3 C48 36.48(10) . . ?
N4 Li3 C53 65.95(13) . . ?
N6 Li3 Li1 59.84(15) . . ?
N6 Li3 Li4 49.04(12) . . ?
N6 Li3 C1 118.45(17) . . ?
N6 Li3 C42 126.13(17) . . ?
N6 Li3 H42 145.1(7) . . ?
N6 Li3 C44 92.90(15) . . ?
N6 Li3 H44B 74.5(7) . . ?
N6 Li3 C48 66.86(13) . . ?
N6 Li3 C53 36.02(9) . . ?
C1 Li3 H42 87.6(7) . . ?
C1 Li3 H44B 116.7(7) . . ?
C42 Li3 Li4 170.36(18) . . ?
C42 Li3 C1 94.19(14) . . ?
C42 Li3 H42 21.3(7) . . ?
C42 Li3 H44B 52.1(7) . . ?
H42 Li3 H44B 72.9(10) . . ?
C44 Li3 Li4 141.86(18) . . ?
C44 Li3 C1 120.99(17) . . ?
C44 Li3 C42 34.04(9) . . ?
C44 Li3 H42 52.4(7) . . ?
C44 Li3 H44B 23.9(7) . . ?
C48 Li3 Li4 62.92(14) . . ?
C48 Li3 C1 128.78(17) . . ?
C48 Li3 C42 124.85(17) . . ?
C48 Li3 H42 116.2(7) . . ?
C48 Li3 C44 108.81(17) . . ?
C48 Li3 H44B 113.6(7) . . ?
C48 Li3 C53 35.74(9) . . ?
C53 Li3 Li4 61.83(13) . . ?
C53 Li3 C1 144.96(18) . . ?
C53 Li3 C42 120.20(17) . . ?
C53 Li3 H42 126.8(7) . . ?
C53 Li3 C44 89.51(15) . . ?
C53 Li3 H44B 83.6(7) . . ?
Li1 Li4 Li2 53.00(14) . . ?
Li1 Li4 Li3 52.80(14) . . ?
Li1 Li4 C7 102.78(17) . . ?
Li1 Li4 C12 86.48(16) . . ?
Li1 Li4 C48 101.66(17) . . ?
Li1 Li4 C53 85.87(15) . . ?
Li3 Li4 Li2 105.79(17) . . ?
N2 Li4 Li1 98.99(17) . . ?
N2 Li4 Li2 47.88(13) . . ?
N2 Li4 Li3 149.36(19) . . ?
N2 Li4 N3 83.83(16) . . ?
N2 Li4 N4 162.4(2) . . ?
N2 Li4 N6 105.58(17) . . ?
N2 Li4 C7 31.85(9) . . ?
N2 Li4 C12 61.17(12) . . ?
N2 Li4 C48 142.5(2) . . ?
N2 Li4 C53 120.74(18) . . ?
N3 Li4 Li1 58.00(14) . . ?
N3 Li4 Li2 50.98(13) . . ?
N3 Li4 Li3 88.82(17) . . ?
N3 Li4 C7 61.89(12) . . ?
N3 Li4 C12 32.56(9) . . ?
N3 Li4 C48 133.66(19) . . ?
N3 Li4 C53 140.27(19) . . ?
N4 Li4 Li1 98.61(18) . . ?
N4 Li4 Li2 148.8(2) . . ?
N4 Li4 Li3 47.51(12) . . ?
N4 Li4 N3 105.46(19) . . ?
N4 Li4 N6 84.16(16) . . ?
N4 Li4 C7 141.30(18) . . ?
N4 Li4 C12 119.87(17) . . ?
N4 Li4 C48 31.34(9) . . ?
N4 Li4 C53 60.90(12) . . ?
N6 Li4 Li1 57.66(14) . . ?
N6 Li4 Li2 89.09(15) . . ?
N6 Li4 Li3 51.78(13) . . ?
N6 Li4 N3 115.65(19) . . ?
N6 Li4 C7 134.54(18) . . ?
N6 Li4 C12 140.63(18) . . ?
N6 Li4 C48 61.99(12) . . ?
N6 Li4 C53 32.72(9) . . ?
C7 Li4 Li2 52.61(12) . . ?
C7 Li4 Li3 150.25(19) . . ?
C7 Li4 C12 32.10(8) . . ?
C7 Li4 C48 155.54(17) . . ?
C7 Li4 C53 151.70(18) . . ?
C12 Li4 Li2 53.73(12) . . ?
C12 Li4 Li3 120.44(18) . . ?
C12 Li4 C48 150.54(16) . . ?
C48 Li4 Li2 150.27(18) . . ?
C48 Li4 Li3 51.79(12) . . ?
C53 Li4 Li2 121.10(16) . . ?
C53 Li4 Li3 53.66(12) . . ?
C53 Li4 C12 172.33(18) . . ?
C53 Li4 C48 32.04(8) . . ?
C24 Li5 C25 33.46(9) . . ?
C24 Li5 C26 59.90(12) . . ?
C24 Li5 C27 70.66(13) . . ?
C24 Li5 C28 59.11(12) . . ?
C24 Li5 C29 33.57(9) . . ?
C24 Li5 C54 96.39(16) . . ?
C24 Li5 C55 97.16(15) . . ?
C25 Li5 C28 66.88(13) . . ?
C25 Li5 C29 57.87(11) . . ?
C25 Li5 C54 118.58(17) . . ?
C26 Li5 C25 32.71(9) . . ?
C26 Li5 C28 56.65(12) . . ?
C26 Li5 C29 67.84(13) . . ?
C26 Li5 C54 151.01(18) . . ?
C27 Li5 C25 58.24(12) . . ?
C27 Li5 C26 32.34(10) . . ?
C27 Li5 C28 31.95(10) . . ?
C27 Li5 C29 58.14(12) . . ?
C27 Li5 C54 159.8(2) . . ?
C28 Li5 C29 32.16(10) . . ?
C54 Li5 C28 128.03(19) . . ?
C54 Li5 C29 102.43(16) . . ?
C55 Li5 C25 101.73(15) . . ?
C55 Li5 C26 126.21(18) . . ?
C55 Li5 C27 158.48(19) . . ?
C55 Li5 C28 152.52(19) . . ?
C55 Li5 C29 120.40(17) . . ?
C55 Li5 C54 34.02(9) . . ?
C56 Li5 C24 123.50(18) . . ?
C56 Li5 C25 111.13(17) . . ?
C56 Li5 C26 117.57(19) . . ?
C56 Li5 C27 140.7(2) . . ?
C56 Li5 C28 172.6(2) . . ?
C56 Li5 C29 153.34(19) . . ?
C56 Li5 C54 59.39(12) . . ?
C56 Li5 C55 33.88(9) . . ?
C57 Li5 C24 158.2(2) . . ?
C57 Li5 C25 138.6(2) . . ?
C57 Li5 C26 125.4(2) . . ?
C57 Li5 C27 126.33(19) . . ?
C57 Li5 C28 142.67(19) . . ?
C57 Li5 C29 163.5(2) . . ?
C57 Li5 C54 70.57(13) . . ?
C57 Li5 C55 62.13(12) . . ?
C57 Li5 C56 34.85(9) . . ?
C57 Li5 C58 34.75(9) . . ?
C57 Li5 C59 60.31(12) . . ?
C58 Li5 C24 151.6(2) . . ?
C58 Li5 C25 173.3(2) . . ?
C58 Li5 C26 146.2(2) . . ?
C58 Li5 C27 124.29(18) . . ?
C58 Li5 C28 118.78(18) . . ?
C58 Li5 C29 128.77(19) . . ?
C58 Li5 C54 61.50(12) . . ?
C58 Li5 C55 74.73(14) . . ?
C58 Li5 C56 62.77(12) . . ?
C58 Li5 C59 34.51(10) . . ?
C59 Li5 C24 117.66(18) . . ?
C59 Li5 C25 148.4(2) . . ?
C59 Li5 C26 171.4(2) . . ?
C59 Li5 C27 139.8(2) . . ?
C59 Li5 C28 114.83(18) . . ?
C59 Li5 C29 105.44(17) . . ?
C59 Li5 C54 33.38(9) . . ?
C59 Li5 C55 61.40(12) . . ?
C59 Li5 C56 70.85(14) . . ?
C2 Li6 C1 33.00(9) . . ?
C2 Li6 C6 61.21(12) . . ?
C2 Li6 C83 117.26(18) . . ?
C2 Li6 C84 146.83(19) . . ?
C2 Li6 C85 175.1(2) . . ?
C2 Li6 C86 143.5(2) . . ?
C2 Li6 C87 117.59(19) . . ?
C2 Li6 C88 106.67(17) . . ?
C3 Li6 C1 61.47(12) . . ?
C3 Li6 C2 34.78(9) . . ?
C3 Li6 C5 63.48(13) . . ?
C3 Li6 C6 75.07(14) . . ?
C3 Li6 C83 151.3(2) . . ?
C3 Li6 C84 172.1(2) . . ?
C3 Li6 C85 146.88(19) . . ?
C3 Li6 C86 125.09(19) . . ?
C3 Li6 C87 119.35(19) . . ?
C3 Li6 C88 129.2(2) . . ?
C4 Li6 C1 71.06(13) . . ?
C4 Li6 C2 61.10(13) . . ?
C4 Li6 C3 35.37(10) . . ?
C4 Li6 C5 35.23(10) . . ?
C4 Li6 C6 62.74(12) . . ?
C4 Li6 C83 158.5(2) . . ?
C4 Li6 C84 137.0(2) . . ?
C4 Li6 C85 122.94(19) . . ?
C4 Li6 C86 123.66(18) . . ?
C4 Li6 C87 141.1(2) . . ?
C4 Li6 C88 164.4(2) . . ?
C5 Li6 C1 59.71(11) . . ?
C5 Li6 C2 71.36(13) . . ?
C5 Li6 C6 34.26(9) . . ?
C5 Li6 C83 123.43(19) . . ?
C5 Li6 C84 108.76(18) . . ?
C5 Li6 C85 113.52(19) . . ?
C5 Li6 C86 136.2(2) . . ?
C5 Li6 C87 168.8(2) . . ?
C5 Li6 C88 154.66(19) . . ?
C6 Li6 C1 33.92(9) . . ?
C6 Li6 C84 99.43(16) . . ?
C6 Li6 C85 122.53(19) . . ?
C6 Li6 C87 154.9(2) . . ?
C6 Li6 C88 121.77(17) . . ?
C83 Li6 C1 96.50(15) . . ?
C83 Li6 C6 97.05(16) . . ?
C83 Li6 C84 33.69(9) . . ?
C83 Li6 C85 60.23(12) . . ?
C83 Li6 C86 71.63(13) . . ?
C83 Li6 C87 60.09(12) . . ?
C83 Li6 C88 33.80(9) . . ?
C84 Li6 C1 116.93(17) . . ?
C85 Li6 C1 148.7(2) . . ?
C85 Li6 C84 32.70(9) . . ?
C85 Li6 C88 68.85(13) . . ?
C86 Li6 C1 163.6(2) . . ?
C86 Li6 C6 155.3(2) . . ?
C86 Li6 C84 58.83(12) . . ?
C86 Li6 C85 32.77(9) . . ?
C86 Li6 C87 32.65(9) . . ?
C86 Li6 C88 59.52(12) . . ?
C87 Li6 C1 131.51(19) . . ?
C87 Li6 C84 67.92(13) . . ?
C87 Li6 C85 57.60(12) . . ?
C87 Li6 C88 33.12(9) . . ?
C88 Li6 C1 104.31(16) . . ?
C88 Li6 C84 58.54(12) . . ?
Li1 N1 Li3 73.56(18) . . ?
C1 N1 Li1 108.82(18) . . ?
C1 N1 Li3 109.38(17) . . ?
C1 N1 C36 114.09(18) . . ?
C36 N1 Li1 123.32(18) . . ?
C36 N1 Li3 121.19(18) . . ?
Li2 N2 Li4 83.70(17) . . ?
C7 N2 Li2 85.45(17) . . ?
C7 N2 Li4 97.93(17) . . ?
C7 N2 C24 121.81(19) . . ?
C24 N2 Li2 122.52(17) . . ?
C24 N2 Li4 131.67(19) . . ?
Li2 N3 Li1 63.95(15) . . ?
Li4 N3 Li1 70.07(15) . . ?
Li4 N3 Li2 79.35(16) . . ?
C6 N3 Li1 98.99(16) . . ?
C6 N3 Li2 147.10(18) . . ?
C6 N3 Li4 123.10(17) . . ?
C6 N3 C12 115.12(17) . . ?
C12 N3 Li1 145.20(17) . . ?
C12 N3 Li2 82.76(16) . . ?
C12 N3 Li4 95.15(17) . . ?
Li3 N4 Li4 83.79(16) . . ?
C48 N4 Li3 84.85(16) . . ?
C48 N4 Li4 99.05(17) . . ?
C48 N4 C83 123.41(18) . . ?
C83 N4 Li3 123.55(19) . . ?
C83 N4 Li4 128.80(18) . . ?
Li1 N5 Li2 73.26(17) . . ?
C54 N5 Li1 108.29(18) . . ?
C54 N5 Li2 109.39(18) . . ?
C54 N5 C71 114.23(17) . . ?
C71 N5 Li1 121.89(19) . . ?
C71 N5 Li2 123.09(18) . . ?
Li3 N6 Li1 63.64(15) . . ?
Li4 N6 Li1 70.77(16) . . ?
Li4 N6 Li3 79.18(16) . . ?
C53 N6 Li1 144.17(17) . . ?
C53 N6 Li3 81.54(15) . . ?
C53 N6 Li4 95.72(16) . . ?
C55 N6 Li1 99.44(16) . . ?
C55 N6 Li3 147.79(18) . . ?
C55 N6 Li4 122.99(17) . . ?
C55 N6 C53 115.28(17) . . ?
Li1 C1 Li3 50.06(12) . . ?
Li6 C1 Li1 124.96(15) . . ?
Li6 C1 Li3 93.33(14) . . ?
N1 C1 Li1 41.62(13) . . ?
N1 C1 Li3 42.17(12) . . ?
N1 C1 Li6 134.20(18) . . ?
N1 C1 C6 121.66(19) . . ?
C2 C1 Li1 160.47(18) . . ?
C2 C1 Li3 120.22(17) . . ?
C2 C1 Li6 67.99(15) . . ?
C2 C1 N1 118.98(19) . . ?
C2 C1 C6 119.36(19) . . ?
C6 C1 Li1 80.10(15) . . ?
C6 C1 Li3 104.09(16) . . ?
C6 C1 Li6 70.39(15) . . ?
Li6 C2 H2 125.2 . . ?
C1 C2 Li6 79.01(16) . . ?
C1 C2 H2 118.0 . . ?
C1 C2 C3 123.9(2) . . ?
C3 C2 Li6 69.43(16) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 Li6 75.79(16) . . ?
C2 C3 C16 121.5(2) . . ?
C4 C3 Li6 71.10(17) . . ?
C4 C3 C2 116.0(2) . . ?
C4 C3 C16 122.3(2) . . ?
C16 C3 Li6 126.52(18) . . ?
Li6 C4 H4 123.2 . . ?
C3 C4 Li6 73.53(18) . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 123.0(2) . . ?
C5 C4 Li6 76.17(17) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 Li6 68.60(16) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 C13 118.21(19) . . ?
C6 C5 Li6 76.14(16) . . ?
C6 C5 C13 120.1(2) . . ?
C13 C5 Li6 135.14(18) . . ?
N3 C6 Li6 125.34(18) . . ?
N3 C6 C1 120.42(18) . . ?
N3 C6 C5 123.6(2) . . ?
C1 C6 Li6 75.69(15) . . ?
C5 C6 Li6 69.60(15) . . ?
C5 C6 C1 116.0(2) . . ?
Li2 C7 Li4 65.46(14) . . ?
N2 C7 Li2 58.39(15) . . ?
N2 C7 Li4 50.22(13) . . ?
N2 C7 C8 123.3(2) . . ?
N2 C7 C12 117.2(2) . . ?
C8 C7 Li2 142.3(2) . . ?
C8 C7 Li4 149.0(2) . . ?
C8 C7 C12 119.4(2) . . ?
C12 C7 Li2 74.30(16) . . ?
C12 C7 Li4 74.60(15) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C20 122.3(2) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 C20 120.6(2) . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.3(2) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C13 119.3(2) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 C13 120.4(2) . . ?
Li2 C12 Li4 64.48(13) . . ?
N3 C12 Li2 61.38(14) . . ?
N3 C12 Li4 52.29(13) . . ?
N3 C12 C7 117.86(19) . . ?
C7 C12 Li2 70.25(15) . . ?
C7 C12 Li4 73.30(15) . . ?
C11 C12 Li2 143.3(2) . . ?
C11 C12 Li4 151.27(18) . . ?
C11 C12 N3 124.9(2) . . ?
C11 C12 C7 117.3(2) . . ?
C5 C13 C14 107.0(2) . . ?
C5 C13 C15 111.27(19) . . ?
C11 C13 C5 110.14(19) . . ?
C11 C13 C14 109.81(19) . . ?
C11 C13 C15 110.7(2) . . ?
C14 C13 C15 107.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C3 108.09(19) . . ?
C17 C16 C19 109.2(2) . . ?
C18 C16 C3 112.0(2) . . ?
C18 C16 C17 110.0(2) . . ?
C18 C16 C19 106.8(2) . . ?
C19 C16 C3 110.71(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C21 107.2(3) . . ?
C22 C20 C9 112.9(2) . . ?
C22 C20 C21 107.0(3) . . ?
C22 C20 C23 109.6(3) . . ?
C23 C20 C9 110.6(3) . . ?
C23 C20 C21 109.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 Li5 110.72(17) . . ?
N2 C24 C25 119.28(19) . . ?
N2 C24 C29 123.6(2) . . ?
C25 C24 Li5 75.99(16) . . ?
C25 C24 C29 116.7(2) . . ?
C29 C24 Li5 76.66(16) . . ?
C24 C25 Li5 70.55(16) . . ?
C24 C25 C33 121.7(2) . . ?
C26 C25 Li5 72.68(16) . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 C33 117.3(2) . . ?
C33 C25 Li5 136.72(19) . . ?
Li5 C26 H26 123.6 . . ?
C25 C26 Li5 74.61(17) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 Li5 73.80(18) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
Li5 C27 H27 121.0 . . ?
C26 C27 Li5 73.86(18) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 Li5 75.68(18) . . ?
C28 C27 C26 118.7(2) . . ?
C28 C27 H27 120.6 . . ?
Li5 C28 H28 126.9 . . ?
C27 C28 Li5 72.38(18) . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.5(2) . . ?
C29 C28 Li5 74.07(17) . . ?
C29 C28 H28 118.8 . . ?
C24 C29 Li5 69.77(15) . . ?
C24 C29 C30 124.0(2) . . ?
C28 C29 Li5 73.78(17) . . ?
C28 C29 C24 119.4(2) . . ?
C28 C29 C30 116.6(2) . . ?
C30 C29 Li5 129.71(19) . . ?
C29 C30 H30 108.4 . . ?
C29 C30 C31 112.8(2) . . ?
C29 C30 C32 110.4(2) . . ?
C31 C30 H30 108.4 . . ?
C31 C30 C32 108.1(2) . . ?
C32 C30 H30 108.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 108.5 . . ?
C25 C33 C35 106.0(2) . . ?
C34 C33 C25 115.5(2) . . ?
C34 C33 H33 108.5 . . ?
C34 C33 C35 109.7(2) . . ?
C35 C33 H33 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N1 121.1(2) . . ?
C37 C36 C41 118.1(2) . . ?
C41 C36 N1 120.7(2) . . ?
C36 C37 C45 123.1(2) . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 C45 117.4(2) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.1(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.9(2) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(2) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C42 121.3(2) . . ?
C40 C41 C36 119.9(2) . . ?
C40 C41 C42 118.8(2) . . ?
Li3 C42 H42 42.2(13) . . ?
C41 C42 Li3 97.66(16) . . ?
C41 C42 H42 106.1(13) . . ?
C41 C42 C43 114.2(2) . . ?
C41 C42 C44 112.62(19) . . ?
C43 C42 Li3 144.16(19) . . ?
C43 C42 H42 109.6(13) . . ?
C44 C42 Li3 71.01(16) . . ?
C44 C42 H42 105.5(13) . . ?
C44 C42 C43 108.4(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Li3 C44 H44A 87.6(14) . . ?
Li3 C44 H44B 55.7(13) . . ?
Li3 C44 H44C 160.8(14) . . ?
C42 C44 Li3 74.95(16) . . ?
C42 C44 H44A 108.8(14) . . ?
C42 C44 H44B 110.9(14) . . ?
C42 C44 H44C 106.2(14) . . ?
H44A C44 H44B 113(2) . . ?
H44A C44 H44C 109.6(19) . . ?
H44B C44 H44C 107.7(19) . . ?
C37 C45 H45 107.4 . . ?
C37 C45 C46 111.27(19) . . ?
C37 C45 C47 114.0(2) . . ?
C46 C45 H45 107.4 . . ?
C47 C45 H45 107.4 . . ?
C47 C45 C46 108.9(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Li3 C48 Li4 65.30(14) . . ?
N4 C48 Li3 58.67(14) . . ?
N4 C48 Li4 49.60(13) . . ?
N4 C48 C49 124.45(19) . . ?
N4 C48 C53 116.55(19) . . ?
C49 C48 Li3 140.06(19) . . ?
C49 C48 Li4 151.77(18) . . ?
C49 C48 C53 119.0(2) . . ?
C53 C48 Li3 74.91(15) . . ?
C53 C48 Li4 73.64(14) . . ?
C48 C49 H49 118.4 . . ?
C48 C49 C50 123.3(2) . . ?
C50 C49 H49 118.4 . . ?
C49 C50 C67 122.6(2) . . ?
C51 C50 C49 116.8(2) . . ?
C51 C50 C67 120.7(2) . . ?
C50 C51 H51 118.6 . . ?
C50 C51 C52 122.8(2) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C60 118.4(2) . . ?
C53 C52 C51 120.60(19) . . ?
C53 C52 C60 121.03(19) . . ?
Li3 C53 Li4 64.51(14) . . ?
N6 C53 Li3 62.44(14) . . ?
N6 C53 Li4 51.56(12) . . ?
N6 C53 C48 118.22(18) . . ?
C48 C53 Li3 69.34(15) . . ?
C48 C53 Li4 74.33(14) . . ?
C52 C53 Li3 143.13(19) . . ?
C52 C53 Li4 151.25(18) . . ?
C52 C53 N6 124.32(18) . . ?
C52 C53 C48 117.46(19) . . ?
Li1 C54 Li2 50.16(12) . . ?
Li5 C54 Li1 125.41(14) . . ?
Li5 C54 Li2 93.52(14) . . ?
N5 C54 Li1 42.14(12) . . ?
N5 C54 Li2 42.36(13) . . ?
N5 C54 Li5 134.35(17) . . ?
N5 C54 C55 121.81(18) . . ?
N5 C54 C59 119.32(19) . . ?
C55 C54 Li1 79.73(14) . . ?
C55 C54 Li2 103.89(15) . . ?
C55 C54 Li5 70.97(15) . . ?
C59 C54 Li1 161.21(18) . . ?
C59 C54 Li2 121.41(17) . . ?
C59 C54 Li5 67.71(15) . . ?
C59 C54 C55 118.87(19) . . ?
N6 C55 Li5 126.06(16) . . ?
N6 C55 C54 120.21(18) . . ?
N6 C55 C56 124.01(19) . . ?
C54 C55 Li5 75.00(15) . . ?
C56 C55 Li5 70.30(16) . . ?
C56 C55 C54 115.74(18) . . ?
C55 C56 Li5 75.82(16) . . ?
C55 C56 C60 120.50(19) . . ?
C57 C56 Li5 69.76(15) . . ?
C57 C56 C55 121.7(2) . . ?
C57 C56 C60 117.06(19) . . ?
C60 C56 Li5 135.71(18) . . ?
Li5 C57 H57 124.5 . . ?
C56 C57 Li5 75.39(16) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 Li5 73.17(16) . . ?
C58 C57 C56 122.9(2) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 Li5 72.07(16) . . ?
C57 C58 C59 115.60(19) . . ?
C57 C58 C63 123.6(2) . . ?
C59 C58 Li5 74.31(16) . . ?
C59 C58 C63 120.8(2) . . ?
C63 C58 Li5 125.36(18) . . ?
Li5 C59 H59 123.6 . . ?
C54 C59 Li5 78.91(16) . . ?
C54 C59 H59 117.7 . . ?
C58 C59 Li5 71.18(16) . . ?
C58 C59 C54 124.5(2) . . ?
C58 C59 H59 117.7 . . ?
C52 C60 C56 110.14(18) . . ?
C52 C60 C61 109.15(19) . . ?
C52 C60 C62 110.43(19) . . ?
C56 C60 C61 108.04(19) . . ?
C56 C60 C62 109.9(2) . . ?
C61 C60 C62 109.1(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C58 111.84(19) . . ?
C64 C63 C65 107.5(2) . . ?
C64 C63 C66 108.6(2) . . ?
C65 C63 C58 109.79(19) . . ?
C66 C63 C58 109.75(19) . . ?
C66 C63 C65 109.4(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C50 C67 C68 108.0(2) . . ?
C69 C67 C50 111.3(2) . . ?
C69 C67 C68 108.4(3) . . ?
C69 C67 C70 108.9(3) . . ?
C70 C67 C50 112.9(2) . . ?
C70 C67 C68 107.2(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N5 121.2(2) . . ?
C76 C71 N5 120.6(2) . . ?
C76 C71 C72 118.2(2) . . ?
C71 C72 C80 123.30(19) . . ?
C73 C72 C71 119.4(2) . . ?
C73 C72 C80 117.2(2) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 C72 122.0(2) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.2(2) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.3(2) . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C77 121.1(2) . . ?
C75 C76 C71 120.0(2) . . ?
C75 C76 C77 118.9(2) . . ?
Li2 C77 H77 44.6(13) . . ?
C76 C77 Li2 98.06(17) . . ?
C76 C77 H77 108.4(14) . . ?
C76 C77 C78 114.2(2) . . ?
C78 C77 Li2 143.4(2) . . ?
C78 C77 H77 105.8(14) . . ?
C79 C77 Li2 70.26(17) . . ?
C79 C77 C76 113.2(2) . . ?
C79 C77 H77 105.5(13) . . ?
C79 C77 C78 109.1(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Li2 C79 H79A 56.2(18) . . ?
Li2 C79 H79B 164.4(19) . . ?
Li2 C79 H79C 82.8(17) . . ?
C77 C79 Li2 76.66(17) . . ?
C77 C79 H79A 117.1(18) . . ?
C77 C79 H79B 107.6(18) . . ?
C77 C79 H79C 109.7(17) . . ?
H79A C79 H79B 110(3) . . ?
H79A C79 H79C 103(2) . . ?
H79B C79 H79C 109(2) . . ?
C72 C80 H80 107.7 . . ?
C72 C80 C81 110.6(2) . . ?
C72 C80 C82 113.60(19) . . ?
C81 C80 H80 107.7 . . ?
C82 C80 H80 107.7 . . ?
C82 C80 C81 109.3(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N4 C83 Li6 111.76(16) . . ?
N4 C83 C84 117.9(2) . . ?
N4 C83 C88 124.7(2) . . ?
C84 C83 Li6 76.12(17) . . ?
C88 C83 Li6 74.78(17) . . ?
C88 C83 C84 116.85(19) . . ?
C83 C84 Li6 70.19(16) . . ?
C83 C84 C92 120.93(19) . . ?
C85 C84 Li6 71.94(16) . . ?
C85 C84 C83 120.2(2) . . ?
C85 C84 C92 118.4(2) . . ?
C92 C84 Li6 137.40(18) . . ?
Li6 C85 H85 124.5 . . ?
C84 C85 Li6 75.36(16) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 Li6 72.58(17) . . ?
C86 C85 C84 121.6(2) . . ?
C86 C85 H85 119.2 . . ?
Li6 C86 H86 121.3 . . ?
C85 C86 Li6 74.65(17) . . ?
C85 C86 H86 120.7 . . ?
C87 C86 Li6 74.59(17) . . ?
C87 C86 C85 118.5(2) . . ?
C87 C86 H86 120.7 . . ?
Li6 C87 H87 126.4 . . ?
C86 C87 Li6 72.75(17) . . ?
C86 C87 H87 118.9 . . ?
C86 C87 C88 122.3(2) . . ?
C88 C87 Li6 73.93(16) . . ?
C88 C87 H87 118.9 . . ?
C83 C88 Li6 71.42(16) . . ?
C83 C88 C89 124.60(19) . . ?
C87 C88 Li6 72.95(16) . . ?
C87 C88 C83 119.6(2) . . ?
C87 C88 C89 115.7(2) . . ?
C89 C88 Li6 129.35(18) . . ?
C88 C89 H89 108.2 . . ?
C88 C89 C90 110.59(19) . . ?
C90 C89 H89 108.2 . . ?
C91 C89 C88 113.3(2) . . ?
C91 C89 H89 108.2 . . ?
C91 C89 C90 108.3(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C84 C92 H92 108.1 . . ?
C84 C92 C93 116.1(2) . . ?
C84 C92 C94 106.1(2) . . ?
C93 C92 H92 108.1 . . ?
C93 C92 C94 110.2(2) . . ?
C94 C92 H92 108.1 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

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
Li1 N1 C1 Li3 -78.6(2) . . . . ?
Li1 N1 C1 Li6 -96.2(3) . . . . ?
Li1 N1 C1 C2 177.1(2) . . . . ?
Li1 N1 C1 C6 -3.4(3) . . . . ?
Li1 N1 C36 C37 -76.1(3) . . . . ?
Li1 N1 C36 C41 101.0(3) . . . . ?
Li1 N3 C6 Li6 105.6(2) . . . . ?
Li1 N3 C6 C1 11.9(2) . . . . ?
Li1 N3 C6 C5 -166.8(2) . . . . ?
Li1 N3 C12 Li2 16.6(3) . . . . ?
Li1 N3 C12 Li4 -62.0(3) . . . . ?
Li1 N3 C12 C7 -27.0(4) . . . . ?
Li1 N3 C12 C11 153.7(3) . . . . ?
Li1 N5 C54 Li2 -78.2(2) . . . . ?
Li1 N5 C54 Li5 -97.3(3) . . . . ?
Li1 N5 C54 C55 -3.3(3) . . . . ?
Li1 N5 C54 C59 176.1(2) . . . . ?
Li1 N5 C71 C72 -76.3(3) . . . . ?
Li1 N5 C71 C76 100.7(3) . . . . ?
Li1 N6 C53 Li3 13.4(3) . . . . ?
Li1 N6 C53 Li4 -64.7(3) . . . . ?
Li1 N6 C53 C48 -29.6(4) . . . . ?
Li1 N6 C53 C52 150.8(3) . . . . ?
Li1 N6 C55 Li5 105.1(2) . . . . ?
Li1 N6 C55 C54 12.0(2) . . . . ?
Li1 N6 C55 C56 -165.6(2) . . . . ?
Li1 C1 C2 Li6 135.2(5) . . . . ?
Li1 C1 C2 C3 -169.0(4) . . . . ?
Li1 C1 C6 Li6 -132.82(15) . . . . ?
Li1 C1 C6 N3 -10.0(2) . . . . ?
Li1 C1 C6 C5 168.8(2) . . . . ?
Li1 C54 C55 Li5 -133.26(14) . . . . ?
Li1 C54 C55 N6 -10.0(2) . . . . ?
Li1 C54 C55 C56 167.8(2) . . . . ?
Li1 C54 C59 Li5 137.7(6) . . . . ?
Li1 C54 C59 C58 -164.6(5) . . . . ?
Li2 Li1 N1 Li3 -121.9(4) . . . . ?
Li2 Li1 N1 C1 -16.5(4) . . . . ?
Li2 Li1 N1 C36 121.2(3) . . . . ?
Li2 N2 C7 Li4 82.98(17) . . . . ?
Li2 N2 C7 C8 -135.0(2) . . . . ?
Li2 N2 C7 C12 47.7(2) . . . . ?
Li2 N2 C24 Li5 -55.6(3) . . . . ?
Li2 N2 C24 C25 -140.8(2) . . . . ?
Li2 N2 C24 C29 31.8(3) . . . . ?
Li2 N3 C6 Li6 160.6(3) . . . . ?
Li2 N3 C6 C1 66.9(4) . . . . ?
Li2 N3 C6 C5 -111.8(3) . . . . ?
Li2 N3 C12 Li4 -78.55(16) . . . . ?
Li2 N3 C12 C7 -43.6(2) . . . . ?
Li2 N3 C12 C11 137.1(2) . . . . ?
Li2 N5 C54 Li1 78.2(2) . . . . ?
Li2 N5 C54 Li5 -19.1(3) . . . . ?
Li2 N5 C54 C55 74.9(2) . . . . ?
Li2 N5 C54 C59 -105.7(2) . . . . ?
Li2 N5 C71 C72 -166.3(2) . . . . ?
Li2 N5 C71 C76 10.7(3) . . . . ?
Li2 C7 C8 C9 100.0(4) . . . . ?
Li2 C7 C12 Li4 68.27(14) . . . . ?
Li2 C7 C12 N3 40.0(2) . . . . ?
Li2 C7 C12 C11 -140.6(2) . . . . ?
Li2 C54 C55 Li5 -88.95(15) . . . . ?
Li2 C54 C55 N6 34.4(2) . . . . ?
Li2 C54 C55 C56 -147.85(18) . . . . ?
Li2 C54 C59 Li5 80.06(19) . . . . ?
Li2 C54 C59 C58 137.8(2) . . . . ?
Li3 Li1 N1 C1 105.36(19) . . . . ?
Li3 Li1 N1 C36 -116.9(2) . . . . ?
Li3 N1 C1 Li1 78.6(2) . . . . ?
Li3 N1 C1 Li6 -17.6(3) . . . . ?
Li3 N1 C1 C2 -104.2(2) . . . . ?
Li3 N1 C1 C6 75.2(2) . . . . ?
Li3 N1 C36 C37 -166.21(19) . . . . ?
Li3 N1 C36 C41 10.9(3) . . . . ?
Li3 N4 C48 Li4 82.85(17) . . . . ?
Li3 N4 C48 C49 -132.1(2) . . . . ?
Li3 N4 C48 C53 49.9(2) . . . . ?
Li3 N4 C83 Li6 -51.6(3) . . . . ?
Li3 N4 C83 C84 -137.0(2) . . . . ?
Li3 N4 C83 C88 34.5(3) . . . . ?
Li3 N6 C53 Li4 -78.14(16) . . . . ?
Li3 N6 C53 C48 -43.0(2) . . . . ?
Li3 N6 C53 C52 137.4(2) . . . . ?
Li3 N6 C55 Li5 159.6(3) . . . . ?
Li3 N6 C55 C54 66.5(4) . . . . ?
Li3 N6 C55 C56 -111.1(3) . . . . ?
Li3 C1 C2 Li6 80.62(18) . . . . ?
Li3 C1 C2 C3 136.4(2) . . . . ?
Li3 C1 C6 Li6 -88.52(15) . . . . ?
Li3 C1 C6 N3 34.3(2) . . . . ?
Li3 C1 C6 C5 -146.87(18) . . . . ?
Li3 C48 C49 C50 100.0(3) . . . . ?
Li3 C48 C53 Li4 68.16(14) . . . . ?
Li3 C48 C53 N6 40.2(2) . . . . ?
Li3 C48 C53 C52 -140.1(2) . . . . ?
Li4 Li1 N1 Li3 -47.87(19) . . . . ?
Li4 Li1 N1 C1 57.5(2) . . . . ?
Li4 Li1 N1 C36 -164.76(19) . . . . ?
Li4 N2 C7 Li2 -82.98(17) . . . . ?
Li4 N2 C7 C8 142.0(2) . . . . ?
Li4 N2 C7 C12 -35.3(2) . . . . ?
Li4 N2 C24 Li5 57.5(3) . . . . ?
Li4 N2 C24 C25 -27.6(3) . . . . ?
Li4 N2 C24 C29 144.9(2) . . . . ?
Li4 N3 C6 Li6 33.6(3) . . . . ?
Li4 N3 C6 C1 -60.1(3) . . . . ?
Li4 N3 C6 C5 121.2(2) . . . . ?
Li4 N3 C12 Li2 78.55(16) . . . . ?
Li4 N3 C12 C7 34.9(2) . . . . ?
Li4 N3 C12 C11 -144.3(2) . . . . ?
Li4 N4 C48 Li3 -82.85(17) . . . . ?
Li4 N4 C48 C49 145.0(2) . . . . ?
Li4 N4 C48 C53 -33.0(2) . . . . ?
Li4 N4 C83 Li6 59.9(3) . . . . ?
Li4 N4 C83 C84 -25.5(3) . . . . ?
Li4 N4 C83 C88 146.0(2) . . . . ?
Li4 N6 C53 Li3 78.14(16) . . . . ?
Li4 N6 C53 C48 35.2(2) . . . . ?
Li4 N6 C53 C52 -144.4(2) . . . . ?
Li4 N6 C55 Li5 31.9(3) . . . . ?
Li4 N6 C55 C54 -61.1(3) . . . . ?
Li4 N6 C55 C56 121.3(2) . . . . ?
Li4 C7 C8 C9 -113.2(4) . . . . ?
Li4 C7 C12 Li2 -68.27(14) . . . . ?
Li4 C7 C12 N3 -28.23(18) . . . . ?
Li4 C7 C12 C11 151.1(2) . . . . ?
Li4 C48 C49 C50 -111.9(4) . . . . ?
Li4 C48 C53 Li3 -68.16(14) . . . . ?
Li4 C48 C53 N6 -27.94(19) . . . . ?
Li4 C48 C53 C52 151.7(2) . . . . ?
Li5 C24 C25 C26 55.0(2) . . . . ?
Li5 C24 C25 C33 -133.6(2) . . . . ?
Li5 C24 C29 C28 -56.7(2) . . . . ?
Li5 C24 C29 C30 124.9(2) . . . . ?
Li5 C25 C26 C27 59.7(2) . . . . ?
Li5 C25 C33 C34 53.0(4) . . . . ?
Li5 C25 C33 C35 174.7(2) . . . . ?
Li5 C26 C27 C28 63.1(2) . . . . ?
Li5 C27 C28 C29 57.1(2) . . . . ?
Li5 C28 C29 C24 54.7(2) . . . . ?
Li5 C28 C29 C30 -126.8(2) . . . . ?
Li5 C29 C30 C31 -41.9(3) . . . . ?
Li5 C29 C30 C32 -163.0(2) . . . . ?
Li5 C54 C55 N6 123.3(2) . . . . ?
Li5 C54 C55 C56 -58.90(19) . . . . ?
Li5 C54 C59 C58 57.7(2) . . . . ?
Li5 C55 C56 C57 -54.8(2) . . . . ?
Li5 C55 C56 C60 135.1(2) . . . . ?
Li5 C56 C57 C58 -58.3(2) . . . . ?
Li5 C56 C60 C52 77.8(3) . . . . ?
Li5 C56 C60 C61 -163.1(2) . . . . ?
Li5 C56 C60 C62 -44.2(3) . . . . ?
Li5 C57 C58 C59 -62.0(2) . . . . ?
Li5 C57 C58 C63 121.0(2) . . . . ?
Li5 C58 C59 C54 -61.2(2) . . . . ?
Li5 C58 C63 C64 95.0(3) . . . . ?
Li5 C58 C63 C65 -145.7(2) . . . . ?
Li5 C58 C63 C66 -25.5(3) . . . . ?
Li6 C1 C2 C3 55.8(2) . . . . ?
Li6 C1 C6 N3 122.9(2) . . . . ?
Li6 C1 C6 C5 -58.36(19) . . . . ?
Li6 C2 C3 C4 60.3(2) . . . . ?
Li6 C2 C3 C16 -124.4(2) . . . . ?
Li6 C3 C4 C5 60.7(2) . . . . ?
Li6 C3 C16 C17 174.5(2) . . . . ?
Li6 C3 C16 C18 -64.2(3) . . . . ?
Li6 C3 C16 C19 54.9(3) . . . . ?
Li6 C4 C5 C6 57.5(2) . . . . ?
Li6 C4 C5 C13 -130.8(2) . . . . ?
Li6 C5 C6 N3 -119.6(2) . . . . ?
Li6 C5 C6 C1 61.7(2) . . . . ?
Li6 C5 C13 C11 74.7(3) . . . . ?
Li6 C5 C13 C14 -166.0(2) . . . . ?
Li6 C5 C13 C15 -48.5(3) . . . . ?
Li6 C83 C84 C85 53.8(2) . . . . ?
Li6 C83 C84 C92 -134.1(2) . . . . ?
Li6 C83 C88 C87 -56.8(2) . . . . ?
Li6 C83 C88 C89 125.5(2) . . . . ?
Li6 C84 C85 C86 58.4(2) . . . . ?
Li6 C84 C92 C93 68.3(3) . . . . ?
Li6 C84 C92 C94 -169.0(2) . . . . ?
Li6 C85 C86 C87 62.4(2) . . . . ?
Li6 C86 C87 C88 57.4(2) . . . . ?
Li6 C87 C88 C83 56.1(2) . . . . ?
Li6 C87 C88 C89 -126.0(2) . . . . ?
Li6 C88 C89 C90 -158.0(2) . . . . ?
Li6 C88 C89 C91 -36.3(3) . . . . ?
N1 C1 C2 Li6 129.5(2) . . . . ?
N1 C1 C2 C3 -174.7(2) . . . . ?
N1 C1 C6 Li6 -130.5(2) . . . . ?
N1 C1 C6 N3 -7.7(3) . . . . ?
N1 C1 C6 C5 171.12(19) . . . . ?
N1 C36 C37 C38 -179.77(19) . . . . ?
N1 C36 C37 C45 4.9(3) . . . . ?
N1 C36 C41 C40 -178.88(18) . . . . ?
N1 C36 C41 C42 1.2(3) . . . . ?
N2 C7 C8 C9 179.9(2) . . . . ?
N2 C7 C12 Li2 -40.85(19) . . . . ?
N2 C7 C12 Li4 27.42(18) . . . . ?
N2 C7 C12 N3 -0.8(3) . . . . ?
N2 C7 C12 C11 178.5(2) . . . . ?
N2 C24 C25 Li5 106.2(2) . . . . ?
N2 C24 C25 C26 161.1(2) . . . . ?
N2 C24 C25 C33 -27.4(3) . . . . ?
N2 C24 C29 Li5 -106.2(2) . . . . ?
N2 C24 C29 C28 -162.9(2) . . . . ?
N2 C24 C29 C30 18.7(4) . . . . ?
N3 Li1 N1 Li3 -97.53(17) . . . . ?
N3 Li1 N1 C1 7.8(2) . . . . ?
N3 Li1 N1 C36 145.58(18) . . . . ?
N4 C48 C49 C50 -179.3(2) . . . . ?
N4 C48 C53 Li3 -42.56(19) . . . . ?
N4 C48 C53 Li4 25.61(19) . . . . ?
N4 C48 C53 N6 -2.3(3) . . . . ?
N4 C48 C53 C52 177.3(2) . . . . ?
N4 C83 C84 Li6 107.5(2) . . . . ?
N4 C83 C84 C85 161.3(2) . . . . ?
N4 C83 C84 C92 -26.6(3) . . . . ?
N4 C83 C88 Li6 -106.2(2) . . . . ?
N4 C83 C88 C87 -163.0(2) . . . . ?
N4 C83 C88 C89 19.3(4) . . . . ?
N5 Li1 N1 Li3 133.1(5) . . . . ?
N5 Li1 N1 C1 -121.5(5) . . . . ?
N5 Li1 N1 C36 16.3(6) . . . . ?
N5 C54 C55 Li5 -131.0(2) . . . . ?
N5 C54 C55 N6 -7.7(3) . . . . ?
N5 C54 C55 C56 170.09(19) . . . . ?
N5 C54 C59 Li5 129.5(2) . . . . ?
N5 C54 C59 C58 -172.7(2) . . . . ?
N5 C71 C72 C73 179.44(19) . . . . ?
N5 C71 C72 C80 4.4(3) . . . . ?
N5 C71 C76 C75 -177.8(2) . . . . ?
N5 C71 C76 C77 1.5(3) . . . . ?
N6 Li1 N1 Li3 6.40(18) . . . . ?
N6 Li1 N1 C1 111.8(2) . . . . ?
N6 Li1 N1 C36 -110.5(2) . . . . ?
N6 C55 C56 Li5 -120.8(2) . . . . ?
N6 C55 C56 C57 -175.7(2) . . . . ?
N6 C55 C56 C60 14.2(3) . . . . ?
C1 Li1 N1 Li3 -105.36(19) . . . . ?
C1 Li1 N1 C36 137.8(3) . . . . ?
C1 N1 C36 C37 59.7(2) . . . . ?
C1 N1 C36 C41 -123.2(2) . . . . ?
C1 C2 C3 Li6 -60.2(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C16 175.5(2) . . . . ?
C2 C1 C6 Li6 48.9(2) . . . . ?
C2 C1 C6 N3 171.79(19) . . . . ?
C2 C1 C6 C5 -9.4(3) . . . . ?
C2 C3 C4 Li6 -62.9(2) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C16 C17 -90.0(3) . . . . ?
C2 C3 C16 C18 31.3(3) . . . . ?
C2 C3 C16 C19 150.4(2) . . . . ?
C3 C4 C5 Li6 -59.5(2) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C3 C4 C5 C13 169.7(2) . . . . ?
C4 C3 C16 C17 84.9(3) . . . . ?
C4 C3 C16 C18 -153.7(2) . . . . ?
C4 C3 C16 C19 -34.6(3) . . . . ?
C4 C5 C6 Li6 -54.0(2) . . . . ?
C4 C5 C6 N3 -173.6(2) . . . . ?
C4 C5 C6 C1 7.7(3) . . . . ?
C4 C5 C13 C11 161.9(2) . . . . ?
C4 C5 C13 C14 -78.8(2) . . . . ?
C4 C5 C13 C15 38.8(3) . . . . ?
C6 N3 C12 Li2 -151.1(2) . . . . ?
C6 N3 C12 Li4 130.4(2) . . . . ?
C6 N3 C12 C7 165.31(19) . . . . ?
C6 N3 C12 C11 -13.9(3) . . . . ?
C6 C1 C2 Li6 -50.0(2) . . . . ?
C6 C1 C2 C3 5.8(3) . . . . ?
C6 C5 C13 C11 -26.3(3) . . . . ?
C6 C5 C13 C14 93.0(2) . . . . ?
C6 C5 C13 C15 -149.5(2) . . . . ?
C7 N2 C24 Li5 -162.18(19) . . . . ?
C7 N2 C24 C25 112.7(2) . . . . ?
C7 N2 C24 C29 -74.8(3) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C7 C8 C9 C20 -177.0(3) . . . . ?
C8 C7 C12 Li2 141.7(2) . . . . ?
C8 C7 C12 Li4 -150.0(2) . . . . ?
C8 C7 C12 N3 -178.2(2) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C9 C10 C11 2.6(4) . . . . ?
C8 C9 C20 C21 101.5(3) . . . . ?
C8 C9 C20 C22 -16.1(5) . . . . ?
C8 C9 C20 C23 -139.3(3) . . . . ?
C9 C10 C11 C12 -4.3(4) . . . . ?
C9 C10 C11 C13 177.1(2) . . . . ?
C10 C9 C20 C21 -76.4(4) . . . . ?
C10 C9 C20 C22 166.0(3) . . . . ?
C10 C9 C20 C23 42.8(5) . . . . ?
C10 C11 C12 Li2 -90.9(4) . . . . ?
C10 C11 C12 Li4 107.8(4) . . . . ?
C10 C11 C12 N3 -178.5(2) . . . . ?
C10 C11 C12 C7 2.3(3) . . . . ?
C10 C11 C13 C5 -162.3(2) . . . . ?
C10 C11 C13 C14 80.2(3) . . . . ?
C10 C11 C13 C15 -38.8(3) . . . . ?
C12 N3 C6 Li6 -81.5(2) . . . . ?
C12 N3 C6 C1 -175.21(19) . . . . ?
C12 N3 C6 C5 6.1(3) . . . . ?
C12 C7 C8 C9 -2.8(4) . . . . ?
C12 C11 C13 C5 19.2(3) . . . . ?
C12 C11 C13 C14 -98.3(3) . . . . ?
C12 C11 C13 C15 142.7(2) . . . . ?
C13 C5 C6 Li6 134.5(2) . . . . ?
C13 C5 C6 N3 14.9(3) . . . . ?
C13 C5 C6 C1 -163.8(2) . . . . ?
C13 C11 C12 Li2 87.6(4) . . . . ?
C13 C11 C12 Li4 -73.6(5) . . . . ?
C13 C11 C12 N3 0.1(3) . . . . ?
C13 C11 C12 C7 -179.2(2) . . . . ?
C16 C3 C4 Li6 121.8(2) . . . . ?
C16 C3 C4 C5 -177.4(2) . . . . ?
C20 C9 C10 C11 -179.4(3) . . . . ?
C24 N2 C7 Li2 125.8(2) . . . . ?
C24 N2 C7 Li4 -151.2(3) . . . . ?
C24 N2 C7 C8 -9.2(3) . . . . ?
C24 N2 C7 C12 173.51(19) . . . . ?
C24 C25 C26 Li5 -54.0(2) . . . . ?
C24 C25 C26 C27 5.7(4) . . . . ?
C24 C25 C33 C34 147.9(2) . . . . ?
C24 C25 C33 C35 -90.4(3) . . . . ?
C24 C29 C30 C31 -132.9(2) . . . . ?
C24 C29 C30 C32 106.0(3) . . . . ?
C25 C24 C29 Li5 66.5(2) . . . . ?
C25 C24 C29 C28 9.9(3) . . . . ?
C25 C24 C29 C30 -168.5(2) . . . . ?
C25 C26 C27 Li5 -60.1(2) . . . . ?
C25 C26 C27 C28 3.0(4) . . . . ?
C26 C25 C33 C34 -40.4(3) . . . . ?
C26 C25 C33 C35 81.3(3) . . . . ?
C26 C27 C28 Li5 -62.1(2) . . . . ?
C26 C27 C28 C29 -5.1(4) . . . . ?
C27 C28 C29 Li5 -56.3(3) . . . . ?
C27 C28 C29 C24 -1.6(4) . . . . ?
C27 C28 C29 C30 176.9(2) . . . . ?
C28 C29 C30 C31 48.7(3) . . . . ?
C28 C29 C30 C32 -72.5(3) . . . . ?
C29 C24 C25 Li5 -66.9(2) . . . . ?
C29 C24 C25 C26 -11.9(3) . . . . ?
C29 C24 C25 C33 159.5(2) . . . . ?
C33 C25 C26 Li5 134.2(2) . . . . ?
C33 C25 C26 C27 -166.1(2) . . . . ?
C36 N1 C1 Li1 -142.0(3) . . . . ?
C36 N1 C1 Li3 139.3(2) . . . . ?
C36 N1 C1 Li6 121.8(2) . . . . ?
C36 N1 C1 C2 35.1(3) . . . . ?
C36 N1 C1 C6 -145.4(2) . . . . ?
C36 C37 C38 C39 -2.5(3) . . . . ?
C36 C37 C45 C46 127.6(2) . . . . ?
C36 C37 C45 C47 -108.7(3) . . . . ?
C36 C41 C42 Li3 -8.4(2) . . . . ?
C36 C41 C42 C43 154.9(2) . . . . ?
C36 C41 C42 C44 -80.9(3) . . . . ?
C37 C36 C41 C40 -1.7(3) . . . . ?
C37 C36 C41 C42 178.38(19) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C37 C45 C46 -47.9(3) . . . . ?
C38 C37 C45 C47 75.8(3) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C39 C40 C41 C36 -0.3(3) . . . . ?
C39 C40 C41 C42 179.6(2) . . . . ?
C40 C41 C42 Li3 171.72(18) . . . . ?
C40 C41 C42 C43 -25.1(3) . . . . ?
C40 C41 C42 C44 99.2(2) . . . . ?
C41 C36 C37 C38 3.1(3) . . . . ?
C41 C36 C37 C45 -172.31(19) . . . . ?
C41 C42 C44 Li3 90.54(19) . . . . ?
C43 C42 C44 Li3 -142.1(2) . . . . ?
C45 C37 C38 C39 173.1(2) . . . . ?
C48 N4 C83 Li6 -159.6(2) . . . . ?
C48 N4 C83 C84 115.0(2) . . . . ?
C48 N4 C83 C88 -73.5(3) . . . . ?
C48 C49 C50 C51 1.2(4) . . . . ?
C48 C49 C50 C67 -178.0(2) . . . . ?
C49 C48 C53 Li3 139.3(2) . . . . ?
C49 C48 C53 Li4 -152.5(2) . . . . ?
C49 C48 C53 N6 179.6(2) . . . . ?
C49 C48 C53 C52 -0.8(3) . . . . ?
C49 C50 C51 C52 1.2(4) . . . . ?
C49 C50 C67 C68 100.3(3) . . . . ?
C49 C50 C67 C69 -140.8(3) . . . . ?
C49 C50 C67 C70 -18.1(4) . . . . ?
C50 C51 C52 C53 -3.5(4) . . . . ?
C50 C51 C52 C60 177.2(2) . . . . ?
C51 C50 C67 C68 -78.8(3) . . . . ?
C51 C50 C67 C69 40.0(4) . . . . ?
C51 C50 C67 C70 162.8(3) . . . . ?
C51 C52 C53 Li3 -88.6(3) . . . . ?
C51 C52 C53 Li4 111.4(4) . . . . ?
C51 C52 C53 N6 -177.3(2) . . . . ?
C51 C52 C53 C48 3.1(3) . . . . ?
C51 C52 C60 C56 -164.7(2) . . . . ?
C51 C52 C60 C61 76.8(3) . . . . ?
C51 C52 C60 C62 -43.1(3) . . . . ?
C53 N6 C55 Li5 -84.0(2) . . . . ?
C53 N6 C55 C54 -177.12(19) . . . . ?
C53 N6 C55 C56 5.3(3) . . . . ?
C53 C48 C49 C50 -1.4(3) . . . . ?
C53 C52 C60 C56 15.9(3) . . . . ?
C53 C52 C60 C61 -102.6(3) . . . . ?
C53 C52 C60 C62 137.5(2) . . . . ?
C54 Li1 N1 Li3 70.4(4) . . . . ?
C54 Li1 N1 C1 175.8(4) . . . . ?
C54 Li1 N1 C36 -46.5(5) . . . . ?
C54 N5 C71 C72 57.0(3) . . . . ?
C54 N5 C71 C76 -126.0(2) . . . . ?
C54 C55 C56 Li5 61.5(2) . . . . ?
C54 C55 C56 C57 6.6(3) . . . . ?
C54 C55 C56 C60 -163.46(19) . . . . ?
C55 N6 C53 Li3 -151.1(2) . . . . ?
C55 N6 C53 Li4 130.7(2) . . . . ?
C55 N6 C53 C48 165.89(19) . . . . ?
C55 N6 C53 C52 -13.7(3) . . . . ?
C55 C54 C59 Li5 -51.1(2) . . . . ?
C55 C54 C59 C58 6.7(3) . . . . ?
C55 C56 C57 Li5 57.7(2) . . . . ?
C55 C56 C57 C58 -0.7(3) . . . . ?
C55 C56 C60 C52 -23.6(3) . . . . ?
C55 C56 C60 C61 95.5(2) . . . . ?
C55 C56 C60 C62 -145.5(2) . . . . ?
C56 C57 C58 Li5 59.4(2) . . . . ?
C56 C57 C58 C59 -2.6(3) . . . . ?
C56 C57 C58 C63 -179.6(2) . . . . ?
C57 C56 C60 C52 165.9(2) . . . . ?
C57 C56 C60 C61 -75.0(3) . . . . ?
C57 C56 C60 C62 44.0(3) . . . . ?
C57 C58 C59 Li5 60.7(2) . . . . ?
C57 C58 C59 C54 -0.5(3) . . . . ?
C57 C58 C63 C64 4.0(3) . . . . ?
C57 C58 C63 C65 123.3(3) . . . . ?
C57 C58 C63 C66 -116.5(3) . . . . ?
C59 C54 C55 Li5 49.6(2) . . . . ?
C59 C54 C55 N6 172.9(2) . . . . ?
C59 C54 C55 C56 -9.3(3) . . . . ?
C59 C58 C63 C64 -172.9(2) . . . . ?
C59 C58 C63 C65 -53.6(3) . . . . ?
C59 C58 C63 C66 66.6(3) . . . . ?
C60 C52 C53 Li3 90.8(3) . . . . ?
C60 C52 C53 Li4 -69.2(4) . . . . ?
C60 C52 C53 N6 2.1(3) . . . . ?
C60 C52 C53 C48 -177.5(2) . . . . ?
C60 C56 C57 Li5 -131.9(2) . . . . ?
C60 C56 C57 C58 169.7(2) . . . . ?
C63 C58 C59 Li5 -122.2(2) . . . . ?
C63 C58 C59 C54 176.6(2) . . . . ?
C67 C50 C51 C52 -179.6(2) . . . . ?
C71 N5 C54 Li1 -139.4(3) . . . . ?
C71 N5 C54 Li2 142.5(2) . . . . ?
C71 N5 C54 Li5 123.3(2) . . . . ?
C71 N5 C54 C55 -142.7(2) . . . . ?
C71 N5 C54 C59 36.7(3) . . . . ?
C71 C72 C73 C74 -2.4(3) . . . . ?
C71 C72 C80 C81 123.5(2) . . . . ?
C71 C72 C80 C82 -113.2(2) . . . . ?
C71 C76 C77 Li2 -8.3(3) . . . . ?
C71 C76 C77 C78 154.0(2) . . . . ?
C71 C76 C77 C79 -80.3(3) . . . . ?
C72 C71 C76 C75 -0.7(3) . . . . ?
C72 C71 C76 C77 178.6(2) . . . . ?
C72 C73 C74 C75 0.6(4) . . . . ?
C73 C72 C80 C81 -51.6(3) . . . . ?
C73 C72 C80 C82 71.8(3) . . . . ?
C73 C74 C75 C76 1.2(4) . . . . ?
C74 C75 C76 C71 -1.1(4) . . . . ?
C74 C75 C76 C77 179.6(2) . . . . ?
C75 C76 C77 Li2 170.9(2) . . . . ?
C75 C76 C77 C78 -26.7(3) . . . . ?
C75 C76 C77 C79 99.0(3) . . . . ?
C76 C71 C72 C73 2.3(3) . . . . ?
C76 C71 C72 C80 -172.6(2) . . . . ?
C76 C77 C79 Li2 90.5(2) . . . . ?
C78 C77 C79 Li2 -141.1(2) . . . . ?
C80 C72 C73 C74 172.9(2) . . . . ?
C83 N4 C48 Li3 127.2(2) . . . . ?
C83 N4 C48 Li4 -149.9(3) . . . . ?
C83 N4 C48 C49 -4.9(3) . . . . ?
C83 N4 C48 C53 177.1(2) . . . . ?
C83 C84 C85 Li6 -53.0(2) . . . . ?
C83 C84 C85 C86 5.4(4) . . . . ?
C83 C84 C92 C93 162.2(2) . . . . ?
C83 C84 C92 C94 -75.1(3) . . . . ?
C83 C88 C89 C90 108.3(2) . . . . ?
C83 C88 C89 C91 -130.0(2) . . . . ?
C84 C83 C88 Li6 65.4(2) . . . . ?
C84 C83 C88 C87 8.6(3) . . . . ?
C84 C83 C88 C89 -169.1(2) . . . . ?
C84 C85 C86 Li6 -59.7(2) . . . . ?
C84 C85 C86 C87 2.7(4) . . . . ?
C85 C84 C92 C93 -25.6(3) . . . . ?
C85 C84 C92 C94 97.2(3) . . . . ?
C85 C86 C87 Li6 -62.5(2) . . . . ?
C85 C86 C87 C88 -5.1(4) . . . . ?
C86 C87 C88 Li6 -56.8(2) . . . . ?
C86 C87 C88 C83 -0.8(4) . . . . ?
C86 C87 C88 C89 177.1(2) . . . . ?
C87 C88 C89 C90 -69.5(3) . . . . ?
C87 C88 C89 C91 52.3(3) . . . . ?
C88 C83 C84 Li6 -64.6(2) . . . . ?
C88 C83 C84 C85 -10.9(3) . . . . ?
C88 C83 C84 C92 161.2(2) . . . . ?
C92 C84 C85 Li6 134.7(2) . . . . ?
C92 C84 C85 C86 -166.9(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 476 electrons were 
found in a volume of 2280Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.38[C6H14] per Asymmetric Unit 
which account for 476 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 -0.511 0.000 0.000 1139.9 237.5 '4.76 C6H14'
2 0.036 0.160 0.028 13.5 0.0 ?
3 -0.972 0.500 0.500 1139.9 237.5 '4.76 C6H14'
4 -0.036 0.840 -0.028 13.5 0.0 ?
5 0.464 0.660 0.472 13.5 0.0 ?
6 0.536 0.340 0.528 13.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_LGeSeK
_database_code_depnum_ccdc_archive 'CCDC 2121990'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.03.14 svn.rbb2c1857 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         
'C94 H124 Ge2 K2 N6 Se2, 2[C6H14], 2[C4H8O], 2[]'
_chemical_formula_sum            'C114 H168 Ge2 K2 N6 O2 Se2'
_chemical_formula_weight         2035.985
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01370 0.00670 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
Ge -1.51870 0.69070 16.08160 6.37470 3.70680 3.68300 2.85090 0.25160 11.44680
54.76250 2.13130 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
K 0.37780 0.83100 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
N 0.02410 0.01340 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
Se -1.08330 0.88810 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.292(8)
_cell_length_b                   14.502(8)
_cell_length_c                   15.149(9)
_cell_angle_alpha                70.44(2)
_cell_angle_beta                 79.46(2)
_cell_angle_gamma                67.63(2)
_cell_volume                     2730(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      53.44
_cell_measurement_theta_min      4.58
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.8642.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1077.416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.9705
_diffrn_reflns_Laue_measured_fraction_max 0.9602
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37827
_diffrn_reflns_point_group_measured_fraction_full 0.9705
_diffrn_reflns_point_group_measured_fraction_max 0.9602
_diffrn_reflns_theta_full        53.5942
_diffrn_reflns_theta_max         53.98
_diffrn_reflns_theta_min         4.85
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9705
_diffrn_measured_fraction_theta_max 0.9602
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8399
_reflns_number_total             9641
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.9168
_refine_diff_density_min         -0.5202
_refine_diff_density_rms         0.0717
_refine_ls_d_res_high            0.8292
_refine_ls_d_res_low             7.9305
_refine_ls_goodness_of_fit_ref   1.0533
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    118
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9641
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.0501
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+2.5037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1502
_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. Restrained distances
 C20-C21 \\sim C20-C21A
 with sigma of 0.02
 C20-C22 \\sim C20-C22A
 with sigma of 0.02
 C20-C23 \\sim C20-C23A
 with sigma of 0.02
 C3-C16 \\sim C3-C16a
 with sigma of 0.02
 C16-C17 \\sim C16a-C17a
 with sigma of 0.02
 C16-C18 \\sim C16a-C18a
 with sigma of 0.02
 C16-C19 \\sim C16a-C19a
 with sigma of 0.02
 C3-C17 \\sim C3-C17a
 with sigma of 0.04
 C3-C18 \\sim C3-C18a
 with sigma of 0.04
 C3-C19 \\sim C3-C19a
 with sigma of 0.04
 C17-C18 \\sim C17a-C18a
 with sigma of 0.04
 C17-C19 \\sim C17a-C19a
 with sigma of 0.04
 C18-C19 \\sim C18a-C19a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C16a, C19a, C17a, C18a, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C21A)=Sof(H21d)=Sof(H21e)=Sof(H21f)=Sof(C22A)=Sof(H22d)=Sof(H22e)=
 Sof(H22f)=Sof(C23A)=Sof(H23d)=Sof(H23e)=Sof(H23f)=1-FVAR(1)
 Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(H22c)=
 Sof(C23)=Sof(H23a)=Sof(H23b)=Sof(H23c)=FVAR(1)
 Sof(C16a)=Sof(C17a)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(C18a)=Sof(H18d)=
 Sof(H18e)=Sof(H18f)=Sof(C19a)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(H17d)=
 Sof(H17e)=Sof(H17f)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(H19d)=Sof(H19e)=
 Sof(H19f)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(H18d)=Sof(H18e)=Sof(H18f)=
 Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(H18d)=
 Sof(H18e)=Sof(H18f)=Sof(H19d)=Sof(H19e)=Sof(H19f)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(C18)=Sof(H18a)=Sof(H18b)=
 Sof(H18c)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(H17a)=Sof(H17b)=Sof(H17c)=
 Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(H17a)=
 Sof(H17b)=Sof(H17c)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(H19a)=Sof(H19b)=
 Sof(H19c)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(H18a)=Sof(H18b)=Sof(H18c)=
 Sof(H19a)=Sof(H19b)=Sof(H19c)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C45(H45), C30(H30), C33(H33), C43(H43)
5.b Me refined with riding coordinates:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C17a(H17d,H17e,
 H17f), C18a(H18d,H18e,H18f), C19a(H19d,H19e,H19f)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C8(H8), C38(H38), C39(H39), C2(H2), C28(H28), C27(H27),
 C26(H26), C40(H40)
5.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C14(H14a,H14b,H14c), C47(H47a,H47b,H47c), C32(H32a,H32b,
 H32c), C46(H46a,H46b,H46c), C31(H31a,H31b,H31c), C35(H35a,H35b,H35c), C44(H44a,
 H44b,H44c), C34(H34a,H34b,H34c), C42(H42a,H42b,H42c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C21A(H21d,H21e,H21f), C22A(H22d,H22e,
 H22f), C23A(H23d,H23e,H23f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ge1 Ge 0.49798(2) 0.71825(2) 0.60314(2) 0.03581(12) Uani 1.000000 . . . .
Se1 Se 0.49437(2) 0.86173(2) 0.48172(3) 0.04844(13) Uani 1.000000 . . . .
K1 K 0.68473(5) 0.93385(6) 0.47883(7) 0.0621(2) Uani 1.000000 . . . .
N3 N 0.50198(16) 0.58061(18) 0.63403(17) 0.0375(5) Uani 1.000000 . . . .
N1 N 0.36077(18) 0.74513(19) 0.65748(19) 0.0442(6) Uani 1.000000 . . . .
N2 N 0.63612(17) 0.65264(19) 0.64039(18) 0.0418(5) Uani 1.000000 . . . .
C12 C 0.5914(2) 0.5042(2) 0.6723(2) 0.0373(6) Uani 1.000000 . . . .
C11 C 0.6003(2) 0.4001(2) 0.7157(2) 0.0413(6) Uani 1.000000 . . . .
C1 C 0.3367(2) 0.6533(2) 0.6966(2) 0.0403(6) Uani 1.000000 . . . .
C24 C 0.7164(2) 0.6949(2) 0.6153(2) 0.0433(7) Uani 1.000000 . . . .
C6 C 0.4146(2) 0.5638(2) 0.68337(19) 0.0370(6) Uani 1.000000 . . . .
C10 C 0.6918(2) 0.3317(2) 0.7573(2) 0.0458(7) Uani 1.000000 . . . .
H10 H 0.7000(2) 0.2602(2) 0.7862(2) 0.0549(8) Uiso 1.000000 R . . .
C7 C 0.6657(2) 0.5435(2) 0.6761(2) 0.0386(6) Uani 1.000000 . . . .
C36 C 0.2785(2) 0.8436(2) 0.6457(2) 0.0451(7) Uani 1.000000 . . . .
C37 C 0.2155(2) 0.8806(2) 0.5699(2) 0.0478(7) Uani 1.000000 . . . .
C5 C 0.4123(2) 0.4635(2) 0.7273(2) 0.0422(6) Uani 1.000000 . . . .
C9 C 0.7707(2) 0.3664(2) 0.7571(2) 0.0462(7) Uani 1.000000 . . . .
C4 C 0.3232(2) 0.4544(3) 0.7800(2) 0.0478(7) Uani 1.000000 . . . .
H4 H 0.3183(2) 0.3872(3) 0.8096(2) 0.0574(9) Uiso 1.000000 R . . .
C45 C 0.2349(2) 0.8230(3) 0.4976(3) 0.0560(8) Uani 1.000000 . . . .
H45 H 0.3040(2) 0.7686(3) 0.5060(3) 0.0672(10) Uiso 1.000000 R . . .
C8 C 0.7560(2) 0.4734(2) 0.7173(2) 0.0455(7) Uani 1.000000 . . . .
H8 H 0.8083(2) 0.4983(2) 0.7185(2) 0.0546(8) Uiso 1.000000 R . . .
C38 C 0.1313(2) 0.9728(3) 0.5639(3) 0.0598(9) Uani 1.000000 . . . .
H38 H 0.0883(2) 0.9985(3) 0.5137(3) 0.0718(11) Uiso 1.000000 R . . .
C29 C 0.7818(2) 0.6784(3) 0.5359(3) 0.0496(7) Uani 1.000000 . . . .
C3 C 0.2403(2) 0.5438(3) 0.7897(2) 0.0501(8) Uani 1.000000 D U . .
C39 C 0.1093(3) 1.0268(3) 0.6288(3) 0.0680(11) Uani 1.000000 . . . .
H39 H 0.0512(3) 1.0881(3) 0.6241(3) 0.0816(13) Uiso 1.000000 R . . .
C2 C 0.2483(2) 0.6424(3) 0.7494(2) 0.0482(7) Uani 1.000000 . . . .
H2 H 0.1937(2) 0.7023(3) 0.7579(2) 0.0579(9) Uiso 1.000000 R . . .
C13 C 0.5083(2) 0.3709(2) 0.7128(2) 0.0475(7) Uani 1.000000 . . . .
C25 C 0.7332(3) 0.7431(3) 0.6735(3) 0.0546(8) Uani 1.000000 . . . .
C28 C 0.8675(2) 0.7079(3) 0.5196(3) 0.0611(9) Uani 1.000000 . . . .
H28 H 0.9139(2) 0.6957(3) 0.4677(3) 0.0734(11) Uiso 1.000000 R . . .
C15 C 0.5113(3) 0.2669(3) 0.7864(3) 0.0710(11) Uani 1.000000 . . . .
H15a H 0.4508(12) 0.2518(13) 0.7838(16) 0.1065(17) Uiso 1.000000 GR . . .
H15b H 0.5721(13) 0.2109(5) 0.7734(14) 0.1065(17) Uiso 1.000000 GR . . .
H15c H 0.513(2) 0.2717(9) 0.8491(4) 0.1065(17) Uiso 1.000000 GR . . .
C14 C 0.5086(3) 0.3619(3) 0.6143(3) 0.0614(9) Uani 1.000000 . . . .
H14a H 0.5697(11) 0.3052(15) 0.6030(8) 0.0921(14) Uiso 1.000000 GR . . .
H14b H 0.4484(12) 0.347(2) 0.6103(7) 0.0921(14) Uiso 1.000000 GR . . .
H14c H 0.508(2) 0.4276(8) 0.5670(3) 0.0921(14) Uiso 1.000000 GR . . .
C27 C 0.8859(3) 0.7542(3) 0.5775(3) 0.0707(11) Uani 1.000000 . . . .
H27 H 0.9447(3) 0.7732(3) 0.5656(3) 0.0848(13) Uiso 1.000000 R . . .
C26 C 0.8190(3) 0.7728(3) 0.6523(3) 0.0681(10) Uani 1.000000 . . . .
H26 H 0.8312(3) 0.8067(3) 0.6906(3) 0.0817(13) Uiso 1.000000 R . . .
C20 C 0.8721(3) 0.2910(3) 0.8008(3) 0.0562(8) Uani 1.000000 D . . .
C41 C 0.2591(3) 0.8985(3) 0.7106(3) 0.0605(9) Uani 1.000000 . . . .
C30 C 0.7640(3) 0.6300(3) 0.4688(3) 0.0608(9) Uani 1.000000 . . . .
H30 H 0.6981(3) 0.6177(3) 0.4900(3) 0.0729(11) Uiso 1.000000 R . . .
C40 C 0.1723(3) 0.9911(3) 0.7002(3) 0.0733(11) Uani 1.000000 . . . .
H40 H 0.1577(3) 1.0294(3) 0.7442(3) 0.0879(14) Uiso 1.000000 R . . .
C47 C 0.2337(4) 0.8950(4) 0.3954(3) 0.0769(12) Uani 1.000000 . . . .
H47a H 0.1670(9) 0.9499(16) 0.3853(8) 0.1153(17) Uiso 1.000000 GR . . .
H47b H 0.2859(18) 0.927(2) 0.3847(8) 0.1153(17) Uiso 1.000000 GR . . .
H47c H 0.247(3) 0.8539(6) 0.3516(3) 0.1153(17) Uiso 1.000000 GR . . .
C32 C 0.7540(3) 0.7035(4) 0.3671(3) 0.0755(11) Uani 1.000000 . . . .
H32a H 0.6954(15) 0.7673(12) 0.3654(5) 0.1132(17) Uiso 1.000000 GR . . .
H32b H 0.8156(11) 0.721(2) 0.3456(9) 0.1132(17) Uiso 1.000000 GR . . .
H32c H 0.745(3) 0.6685(10) 0.3259(5) 0.1132(17) Uiso 1.000000 GR . . .
C16 C 0.1433(7) 0.5301(7) 0.8475(6) 0.063(2) Uani 0.803(8) D . P 1
C46 C 0.1592(4) 0.7673(4) 0.5121(4) 0.0819(13) Uani 1.000000 . . . .
H46a H 0.161(2) 0.720(2) 0.5763(9) 0.123(2) Uiso 1.000000 GR . . .
H46b H 0.0908(5) 0.8189(4) 0.502(3) 0.123(2) Uiso 1.000000 GR . . .
H46c H 0.1771(16) 0.727(2) 0.4674(17) 0.123(2) Uiso 1.000000 GR . . .
C33 C 0.6633(3) 0.7616(4) 0.7601(3) 0.0763(12) Uani 1.000000 . . . .
H33 H 0.6000(3) 0.7496(4) 0.7561(3) 0.0916(14) Uiso 1.000000 R . . .
C31 C 0.8468(4) 0.5235(4) 0.4715(4) 0.0937(16) Uani 1.000000 . . . .
H31a H 0.9116(8) 0.5334(5) 0.446(3) 0.141(2) Uiso 1.000000 GR . . .
H31b H 0.853(2) 0.4786(12) 0.5365(5) 0.141(2) Uiso 1.000000 GR . . .
H31c H 0.8283(16) 0.4907(15) 0.434(2) 0.141(2) Uiso 1.000000 GR . . .
C43 C 0.3260(4) 0.8609(4) 0.7928(3) 0.0909(16) Uani 1.000000 . . . .
H43 H 0.3866(4) 0.7997(4) 0.7850(3) 0.1091(19) Uiso 1.000000 R . . .
C35 C 0.6331(5) 0.8745(5) 0.7624(5) 0.114(2) Uani 1.000000 . . . .
H35a H 0.6939(6) 0.8886(13) 0.766(4) 0.170(3) Uiso 1.000000 GR . . .
H35b H 0.599(3) 0.9226(5) 0.7053(17) 0.170(3) Uiso 1.000000 GR . . .
H35c H 0.587(3) 0.8843(12) 0.817(2) 0.170(3) Uiso 1.000000 GR . . .
C44 C 0.3622(6) 0.9471(7) 0.7947(6) 0.154(3) Uani 1.000000 . . . .
H44a H 0.383(5) 0.981(4) 0.7309(9) 0.231(5) Uiso 1.000000 GR . . .
H44b H 0.3066(17) 0.999(3) 0.820(5) 0.231(5) Uiso 1.000000 GR . . .
H44c H 0.420(4) 0.9166(11) 0.835(4) 0.231(5) Uiso 1.000000 GR . . .
C34 C 0.7136(6) 0.6818(6) 0.8491(4) 0.128(2) Uani 1.000000 . . . .
H34a H 0.731(4) 0.6112(6) 0.8447(18) 0.192(4) Uiso 1.000000 GR . . .
H34b H 0.775(2) 0.693(3) 0.855(2) 0.192(4) Uiso 1.000000 GR . . .
H34c H 0.6666(17) 0.690(3) 0.9040(5) 0.192(4) Uiso 1.000000 GR . . .
C42 C 0.2714(6) 0.8289(6) 0.8852(4) 0.140(3) Uani 1.000000 . . . .
H42a H 0.210(2) 0.8871(17) 0.8922(19) 0.210(4) Uiso 1.000000 GR . . .
H42b H 0.253(4) 0.769(3) 0.8883(17) 0.210(4) Uiso 1.000000 GR . . .
H42c H 0.3155(18) 0.809(5) 0.9358(4) 0.210(4) Uiso 1.000000 GR . . .
C17 C 0.1304(5) 0.5711(7) 0.9329(5) 0.102(3) Uani 0.803(8) D . P 1
C18 C 0.1475(5) 0.4173(5) 0.8874(5) 0.095(2) Uani 0.803(8) D . P 1
C21 C 0.9588(5) 0.2947(7) 0.7256(6) 0.098(4) Uani 0.657(10) D . P 1
H21a H 1.0237(5) 0.254(4) 0.7545(9) 0.147(5) Uiso 0.657(10) GR . P 1
H21b H 0.953(3) 0.265(5) 0.678(3) 0.147(5) Uiso 0.657(10) GR . P 1
H21c H 0.955(3) 0.3672(9) 0.696(3) 0.147(5) Uiso 0.657(10) GR . P 1
C22 C 0.8859(6) 0.3255(6) 0.8808(6) 0.092(3) Uani 0.657(10) D . P 1
H22a H 0.825(2) 0.333(5) 0.924(3) 0.138(4) Uiso 0.657(10) GR . P 1
H22b H 0.945(3) 0.273(3) 0.915(3) 0.138(4) Uiso 0.657(10) GR . P 1
H22c H 0.896(5) 0.393(3) 0.8551(7) 0.138(4) Uiso 0.657(10) GR . P 1
C19 C 0.0548(4) 0.5900(7) 0.7851(5) 0.105(3) Uani 0.803(8) D . P 1
C23 C 0.8762(6) 0.1746(6) 0.8413(7) 0.097(3) Uani 0.657(10) D . P 1
H23a H 0.942(2) 0.1305(10) 0.868(5) 0.145(5) Uiso 0.657(10) GR . P 1
H23b H 0.822(3) 0.1697(11) 0.891(3) 0.145(5) Uiso 0.657(10) GR . P 1
H23c H 0.867(5) 0.1511(18) 0.7908(12) 0.145(5) Uiso 0.657(10) GR . P 1
C21A C 0.9222(10) 0.2130(13) 0.7436(11) 0.093(6) Uani 0.343(10) D . P 2
H21d H 0.994(2) 0.179(7) 0.756(7) 0.140(10) Uiso 0.343(10) GR . P 2
H21e H 0.889(6) 0.161(6) 0.762(6) 0.140(10) Uiso 0.343(10) GR . P 2
H21f H 0.915(8) 0.2500(19) 0.6766(12) 0.140(10) Uiso 0.343(10) GR . P 2
C22A C 0.9464(9) 0.3475(10) 0.8002(12) 0.079(5) Uani 0.343(10) D . P 2
H22d H 0.914(3) 0.399(6) 0.835(7) 0.119(8) Uiso 0.343(10) GR . P 2
H22e H 1.008(4) 0.2961(15) 0.830(7) 0.119(8) Uiso 0.343(10) GR . P 2
H22f H 0.964(7) 0.383(7) 0.7353(12) 0.119(8) Uiso 0.343(10) GR . P 2
C23A C 0.8524(12) 0.2329(13) 0.9031(9) 0.089(6) Uani 0.343(10) D . P 2
H23d H 0.796(6) 0.208(8) 0.9078(15) 0.134(8) Uiso 0.343(10) GR . P 2
H23e H 0.914(3) 0.173(6) 0.925(3) 0.134(8) Uiso 0.343(10) GR . P 2
H23f H 0.835(9) 0.280(3) 0.9418(15) 0.134(8) Uiso 0.343(10) GR . P 2
C16a C 0.137(3) 0.544(3) 0.847(3) 0.063(6) Uani 0.197(8) D U P 2
C17a C 0.1631(16) 0.4705(17) 0.9489(14) 0.072(6) Uani 0.197(8) D U P 2
C18a C 0.0904(15) 0.4894(19) 0.8072(17) 0.074(6) Uani 0.197(8) D U P 2
C19a C 0.0585(13) 0.6488(15) 0.8529(16) 0.068(6) Uani 0.197(8) D U P 2
H17a H 0.1892(5) 0.5301(7) 0.9710(5) 0.152(4) Uiso 0.803(8) R . P 1
H17b H 0.1251(5) 0.6445(7) 0.9106(5) 0.152(4) Uiso 0.803(8) R . P 1
H17c H 0.0687(5) 0.5647(7) 0.9710(5) 0.152(4) Uiso 0.803(8) R . P 1
H18a H 0.2043(5) 0.3771(5) 0.9280(5) 0.143(4) Uiso 0.803(8) R . P 1
H18b H 0.0839(5) 0.4149(5) 0.9239(5) 0.143(4) Uiso 0.803(8) R . P 1
H18c H 0.1569(5) 0.3875(5) 0.8358(5) 0.143(4) Uiso 0.803(8) R . P 1
H19a H 0.0507(4) 0.6630(7) 0.7586(5) 0.158(4) Uiso 0.803(8) R . P 1
H19b H 0.0648(4) 0.5592(7) 0.7340(5) 0.158(4) Uiso 0.803(8) R . P 1
H19c H -0.0082(4) 0.5867(7) 0.8222(5) 0.158(4) Uiso 0.803(8) R . P 1
H17d H 0.2138(16) 0.4033(17) 0.9453(14) 0.108(9) Uiso 0.197(8) R . P 2
H17e H 0.1902(16) 0.5024(17) 0.9812(14) 0.108(9) Uiso 0.197(8) R . P 2
H17f H 0.1015(16) 0.4595(17) 0.9838(14) 0.108(9) Uiso 0.197(8) R . P 2
H18d H 0.1408(15) 0.4221(19) 0.8035(17) 0.111(9) Uiso 0.197(8) R . P 2
H18e H 0.0317(15) 0.4780(19) 0.8480(17) 0.111(9) Uiso 0.197(8) R . P 2
H18f H 0.0686(15) 0.5329(19) 0.7442(17) 0.111(9) Uiso 0.197(8) R . P 2
H19d H 0.0881(13) 0.6843(15) 0.8787(16) 0.101(9) Uiso 0.197(8) R . P 2
H19e H 0.0367(13) 0.6920(15) 0.7898(16) 0.101(9) Uiso 0.197(8) R . P 2
H19f H -0.0002(13) 0.6371(15) 0.8936(16) 0.101(9) Uiso 0.197(8) R . P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Se1 2.2595(12) . ?
Ge1 N3 1.872(3) . ?
Ge1 N1 1.928(3) . ?
Ge1 N2 1.934(3) . ?
Se1 K1 3.2477(17) 2_676 y
Se1 K1 3.2541(17) . y
K1 C24 3.292(4) . y
K1 C38 3.266(4) 2_676 y
K1 C29 3.283(4) . y
K1 C39 3.248(4) 2_676 y
K1 C25 3.265(4) . y
K1 C28 3.266(4) . y
K1 C27 3.248(4) . y
K1 C26 3.219(4) . y
K1 C41 3.281(4) 2_676 y
K1 C40 3.226(5) 2_676 y
N3 C12 1.400(4) . ?
N3 C6 1.395(3) . ?
N1 C1 1.410(4) . ?
N1 C36 1.443(4) . ?
N2 C24 1.434(4) . ?
N2 C7 1.406(4) . ?
C12 C11 1.396(4) . ?
C12 C7 1.401(4) . ?
C11 C10 1.409(4) . ?
C11 C13 1.539(4) . ?
C1 C6 1.399(4) . ?
C1 C2 1.399(4) . ?
C24 C29 1.410(5) . ?
C24 C25 1.394(5) . ?
C6 C5 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.398(5) . ?
C7 C8 1.400(4) . ?
C36 C37 1.420(5) . ?
C36 C41 1.391(5) . ?
C37 C45 1.517(5) . ?
C37 C38 1.407(4) . ?
C5 C4 1.401(4) . ?
C5 C13 1.555(4) . ?
C9 C8 1.409(5) . ?
C9 C20 1.548(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.415(5) . ?
C45 H45 1.0000 . ?
C45 C47 1.549(6) . ?
C45 C46 1.526(5) . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.376(6) . ?
C29 C28 1.400(5) . ?
C29 C30 1.517(5) . ?
C3 C2 1.394(5) . ?
C3 C16 1.542(9) . ?
C3 C16a 1.57(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(6) . ?
C2 H2 0.9500 . ?
C13 C15 1.537(5) . ?
C13 C14 1.540(5) . ?
C25 C26 1.398(5) . ?
C25 C33 1.530(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.379(6) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.373(6) . ?
C26 H26 0.9500 . ?
C20 C21 1.527(8) . ?
C20 C22 1.525(9) . ?
C20 C23 1.572(8) . ?
C20 C21A 1.535(13) . ?
C20 C22A 1.567(13) . ?
C20 C23A 1.528(13) . ?
C41 C40 1.425(5) . ?
C41 C43 1.531(6) . ?
C30 H30 1.0000 . ?
C30 C32 1.547(6) . ?
C30 C31 1.539(6) . ?
C40 H40 0.9500 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C16 C17 1.551(11) . ?
C16 C18 1.523(11) . ?
C16 C19 1.517(11) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C33 H33 1.0000 . ?
C33 C35 1.538(7) . ?
C33 C34 1.534(8) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.534(9) . ?
C43 C42 1.491(8) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C21A H21d 0.9800 . ?
C21A H21e 0.9800 . ?
C21A H21f 0.9800 . ?
C22A H22d 0.9800 . ?
C22A H22e 0.9800 . ?
C22A H22f 0.9800 . ?
C23A H23d 0.9800 . ?
C23A H23e 0.9800 . ?
C23A H23f 0.9800 . ?
C16a C17a 1.57(3) . ?
C16a C18a 1.53(3) . ?
C16a C19a 1.52(3) . ?
C17a H17d 0.9800 . ?
C17a H17e 0.9800 . ?
C17a H17f 0.9800 . ?
C18a H18d 0.9800 . ?
C18a H18e 0.9800 . ?
C18a H18f 0.9800 . ?
C19a H19d 0.9800 . ?
C19a H19e 0.9800 . ?
C19a H19f 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ge1 Se1 143.51(8) . . ?
N1 Ge1 Se1 105.67(8) . . ?
N1 Ge1 N3 84.52(10) . . ?
N2 Ge1 Se1 106.33(7) . . ?
N2 Ge1 N3 83.59(10) . . ?
N2 Ge1 N1 140.30(11) . . ?
K1 Se1 Ge1 111.21(2) . . ?
K1 Se1 Ge1 110.44(2) 2_676 . ?
C24 K1 Se1 123.30(6) . 2_676 y
C24 K1 Se1 67.55(5) . . y
C38 K1 Se1 169.71(8) 2_676 . y
C38 K1 Se1 96.70(6) 2_676 2_676 y
C38 K1 C24 120.43(8) 2_676 . y
C29 K1 Se1 75.67(6) . . y
C29 K1 Se1 147.37(6) . 2_676 y
C29 K1 C24 24.77(8) . . y
C29 K1 C38 108.90(8) . 2_676 y
C39 K1 Se1 115.07(7) 2_676 2_676 y
C39 K1 Se1 148.64(9) 2_676 . y
C39 K1 C24 115.09(9) 2_676 . y
C39 K1 C38 24.38(10) 2_676 2_676 y
C39 K1 C29 95.64(9) 2_676 . y
C25 K1 Se1 110.24(7) . 2_676 y
C25 K1 Se1 83.57(6) . . y
C25 K1 C24 24.55(8) . . y
C25 K1 C38 106.18(9) . 2_676 y
C25 K1 C29 43.91(9) . . y
C25 K1 C39 111.24(10) . 2_676 y
C28 K1 Se1 159.58(8) . 2_676 y
C28 K1 Se1 100.02(7) . . y
C28 K1 C24 43.02(8) . . y
C28 K1 C38 84.20(9) . 2_676 y
C28 K1 C29 24.69(8) . . y
C28 K1 C39 72.62(9) . 2_676 y
C28 K1 C25 50.62(10) . . y
C27 K1 Se1 116.77(7) . . y
C27 K1 Se1 137.94(9) . 2_676 y
C27 K1 C24 50.15(8) . . y
C27 K1 C38 70.40(9) . 2_676 y
C27 K1 C29 43.54(9) . . y
C27 K1 C39 68.30(10) . 2_676 y
C27 K1 C25 43.61(9) . . y
C27 K1 C28 24.44(11) . . y
C26 K1 Se1 116.74(9) . 2_676 y
C26 K1 Se1 108.10(7) . . y
C26 K1 C24 43.10(8) . . y
C26 K1 C38 81.43(10) . 2_676 y
C26 K1 C29 50.78(10) . . y
C26 K1 C39 87.53(11) . 2_676 y
C26 K1 C25 24.90(9) . . y
C26 K1 C28 43.07(11) . . y
C26 K1 C27 24.50(11) . . y
C41 K1 Se1 84.37(6) 2_676 2_676 y
C41 K1 Se1 119.24(8) 2_676 . y
C41 K1 C24 152.22(9) 2_676 . y
C41 K1 C38 50.57(10) 2_676 2_676 y
C41 K1 C29 127.52(9) 2_676 . y
C41 K1 C39 43.98(10) 2_676 2_676 y
C41 K1 C25 155.04(9) 2_676 . y
C41 K1 C28 111.10(9) 2_676 . y
C41 K1 C27 112.17(10) 2_676 . y
C41 K1 C26 130.48(10) 2_676 . y
C40 K1 Se1 127.72(9) 2_676 . y
C40 K1 Se1 108.72(7) 2_676 2_676 y
C40 K1 C24 127.81(9) 2_676 . y
C40 K1 C38 42.79(11) 2_676 2_676 y
C40 K1 C29 103.83(9) 2_676 . y
C40 K1 C39 24.43(11) 2_676 2_676 y
C40 K1 C25 132.49(10) 2_676 . y
C40 K1 C28 85.83(10) 2_676 . y
C40 K1 C27 88.94(11) 2_676 . y
C40 K1 C26 110.65(11) 2_676 . y
C40 K1 C41 25.28(9) 2_676 2_676 y
C12 N3 Ge1 115.19(18) . . ?
C6 N3 Ge1 114.24(18) . . ?
C6 N3 C12 113.1(2) . . ?
C1 N1 Ge1 112.30(18) . . ?
C36 N1 Ge1 128.5(2) . . ?
C36 N1 C1 117.8(2) . . ?
C24 N2 Ge1 128.62(19) . . ?
C7 N2 Ge1 113.23(17) . . ?
C7 N2 C24 116.0(2) . . ?
C11 C12 N3 122.8(2) . . ?
C7 C12 N3 114.2(2) . . ?
C7 C12 C11 122.3(3) . . ?
C10 C11 C12 117.7(3) . . ?
C13 C11 C12 116.1(3) . . ?
C13 C11 C10 126.1(3) . . ?
C6 C1 N1 113.9(2) . . ?
C2 C1 N1 127.6(3) . . ?
C2 C1 C6 118.4(3) . . ?
N2 C24 K1 122.40(18) . . ?
C29 C24 K1 77.23(18) . . ?
C29 C24 N2 118.5(3) . . ?
C25 C24 K1 76.62(19) . . ?
C25 C24 N2 119.7(3) . . ?
C25 C24 C29 121.6(3) . . ?
C1 C6 N3 114.9(2) . . ?
C5 C6 N3 121.4(3) . . ?
C5 C6 C1 123.1(3) . . ?
H10 C10 C11 119.18(18) . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.18(18) . . ?
C12 C7 N2 113.5(2) . . ?
C8 C7 N2 128.1(3) . . ?
C8 C7 C12 118.3(3) . . ?
C37 C36 N1 119.1(3) . . ?
C41 C36 N1 119.9(3) . . ?
C41 C36 C37 121.0(3) . . ?
C45 C37 C36 122.3(3) . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 C45 119.7(3) . . ?
C4 C5 C6 117.3(3) . . ?
C13 C5 C6 117.4(2) . . ?
C13 C5 C4 125.3(3) . . ?
C8 C9 C10 118.7(3) . . ?
C20 C9 C10 121.7(3) . . ?
C20 C9 C8 119.6(3) . . ?
H4 C4 C5 119.55(19) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.55(17) . . ?
H45 C45 C37 107.57(17) . . ?
C47 C45 C37 112.7(3) . . ?
C47 C45 H45 107.6(2) . . ?
C46 C45 C37 111.7(3) . . ?
C46 C45 H45 107.6(2) . . ?
C46 C45 C47 109.5(3) . . ?
C9 C8 C7 121.0(3) . . ?
H8 C8 C7 119.49(17) . . ?
H8 C8 C9 119.49(18) . . ?
C37 C38 K1 79.83(18) . 2_676 ?
H38 C38 K1 114.36(7) . 2_676 ?
H38 C38 C37 119.0(2) . . ?
C39 C38 K1 77.1(2) . 2_676 ?
C39 C38 C37 121.9(4) . . ?
C39 C38 H38 119.0(2) . . ?
C24 C29 K1 78.01(18) . . ?
C28 C29 K1 77.0(2) . . ?
C28 C29 C24 117.7(3) . . ?
C30 C29 K1 115.2(2) . . ?
C30 C29 C24 123.2(3) . . ?
C30 C29 C28 119.1(3) . . ?
C2 C3 C4 119.8(3) . . ?
C16 C3 C4 119.1(4) . . ?
C16 C3 C2 121.1(4) . . ?
C16a C3 C4 125.9(14) . . ?
C16a C3 C2 114.2(14) . . ?
C16a C3 C16 6.9(16) . . ?
C38 C39 K1 78.6(2) . 2_676 ?
H39 C39 K1 114.86(7) . 2_676 ?
H39 C39 C38 120.4(2) . . ?
C40 C39 K1 76.9(2) . 2_676 ?
C40 C39 C38 119.2(3) . . ?
C40 C39 H39 120.4(2) . . ?
C3 C2 C1 120.2(3) . . ?
H2 C2 C1 119.91(19) . . ?
H2 C2 C3 119.91(18) . . ?
C5 C13 C11 106.6(2) . . ?
C15 C13 C11 111.7(3) . . ?
C15 C13 C5 112.6(3) . . ?
C14 C13 C11 108.5(3) . . ?
C14 C13 C5 108.1(3) . . ?
C14 C13 C15 109.2(3) . . ?
C24 C25 K1 78.83(19) . . ?
C26 C25 K1 75.7(2) . . ?
C26 C25 C24 117.9(3) . . ?
C33 C25 K1 116.5(3) . . ?
C33 C25 C24 122.5(3) . . ?
C33 C25 C26 119.6(3) . . ?
C29 C28 K1 78.33(19) . . ?
H28 C28 K1 115.77(7) . . ?
H28 C28 C29 119.4(2) . . ?
C27 C28 K1 77.1(2) . . ?
C27 C28 C29 121.3(4) . . ?
C27 C28 H28 119.4(2) . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C28 C27 K1 78.5(2) . . ?
H27 C27 K1 115.48(7) . . ?
H27 C27 C28 120.1(2) . . ?
C26 C27 K1 76.6(2) . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1(2) . . ?
C25 C26 K1 79.4(2) . . ?
C27 C26 K1 78.9(2) . . ?
C27 C26 C25 121.6(4) . . ?
H26 C26 K1 112.71(8) . . ?
H26 C26 C25 119.2(2) . . ?
H26 C26 C27 119.2(2) . . ?
C21 C20 C9 109.1(4) . . ?
C22 C20 C9 108.5(4) . . ?
C22 C20 C21 110.2(6) . . ?
C23 C20 C9 113.0(4) . . ?
C23 C20 C21 107.7(6) . . ?
C23 C20 C22 108.3(5) . . ?
C21A C20 C9 107.2(6) . . ?
C21A C20 C21 54.4(8) . . ?
C21A C20 C22 144.3(6) . . ?
C21A C20 C23 58.4(8) . . ?
C22A C20 C9 113.3(5) . . ?
C22A C20 C21 58.7(7) . . ?
C22A C20 C22 53.0(7) . . ?
C22A C20 C23 133.6(5) . . ?
C22A C20 C21A 109.4(9) . . ?
C23A C20 C9 110.2(6) . . ?
C23A C20 C21 140.6(7) . . ?
C23A C20 C22 59.2(7) . . ?
C23A C20 C23 52.8(7) . . ?
C23A C20 C21A 109.8(10) . . ?
C23A C20 C22A 107.1(9) . . ?
C36 C41 K1 79.9(2) . 2_676 ?
C40 C41 K1 75.2(2) . 2_676 ?
C40 C41 C36 117.9(4) . . ?
C43 C41 K1 115.9(3) . 2_676 ?
C43 C41 C36 122.2(3) . . ?
C43 C41 C40 119.9(4) . . ?
H30 C30 C29 107.32(18) . . ?
C32 C30 C29 112.1(3) . . ?
C32 C30 H30 107.3(2) . . ?
C31 C30 C29 111.8(4) . . ?
C31 C30 H30 107.3(3) . . ?
C31 C30 C32 110.6(3) . . ?
C39 C40 K1 78.7(3) . 2_676 ?
C41 C40 K1 79.5(2) . 2_676 ?
C41 C40 C39 122.0(4) . . ?
H40 C40 K1 112.94(8) . 2_676 ?
H40 C40 C39 119.0(2) . . ?
H40 C40 C41 119.0(2) . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C17 C16 C3 107.1(6) . . ?
C18 C16 C3 114.3(6) . . ?
C18 C16 C17 106.4(7) . . ?
C19 C16 C3 108.5(6) . . ?
C19 C16 C17 112.5(7) . . ?
C19 C16 C18 108.1(7) . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H33 C33 C25 107.70(19) . . ?
C35 C33 C25 111.5(4) . . ?
C35 C33 H33 107.7(3) . . ?
C34 C33 C25 109.7(4) . . ?
C34 C33 H33 107.7(3) . . ?
C34 C33 C35 112.3(5) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H43 C43 C41 108.7(2) . . ?
C44 C43 C41 110.9(5) . . ?
C44 C43 H43 108.7(4) . . ?
C42 C43 C41 112.1(5) . . ?
C42 C43 H43 108.7(4) . . ?
C42 C43 C44 107.7(5) . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H44a C44 C43 109.5 . . ?
H44b C44 C43 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C43 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H42a C42 C43 109.5 . . ?
H42b C42 C43 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C43 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H21d C21A C20 109.5 . . ?
H21e C21A C20 109.5 . . ?
H21e C21A H21d 109.5 . . ?
H21f C21A C20 109.5 . . ?
H21f C21A H21d 109.5 . . ?
H21f C21A H21e 109.5 . . ?
H22d C22A C20 109.5 . . ?
H22e C22A C20 109.5 . . ?
H22e C22A H22d 109.5 . . ?
H22f C22A C20 109.5 . . ?
H22f C22A H22d 109.5 . . ?
H22f C22A H22e 109.5 . . ?
H23d C23A C20 109.5 . . ?
H23e C23A C20 109.5 . . ?
H23e C23A H23d 109.5 . . ?
H23f C23A C20 109.5 . . ?
H23f C23A H23d 109.5 . . ?
H23f C23A H23e 109.5 . . ?
C17a C16a C3 107(2) . . ?
C18a C16a C3 107(2) . . ?
C18a C16a C17a 104(3) . . ?
C19a C16a C3 118(2) . . ?
C19a C16a C17a 110(2) . . ?
C19a C16a C18a 109(2) . . ?
H17d C17a C16a 109.5 . . ?
H17e C17a C16a 109.5 . . ?
H17e C17a H17d 109.5 . . ?
H17f C17a C16a 109.5 . . ?
H17f C17a H17d 109.5 . . ?
H17f C17a H17e 109.5 . . ?
H18d C18a C16a 109.5 . . ?
H18e C18a C16a 109.5 . . ?
H18e C18a H18d 109.5 . . ?
H18f C18a C16a 109.5 . . ?
H18f C18a H18d 109.5 . . ?
H18f C18a H18e 109.5 . . ?
H19d C19a C16a 109.5 . . ?
H19e C19a C16a 109.5 . . ?
H19e C19a H19d 109.5 . . ?
H19f C19a C16a 109.5 . . ?
H19f C19a H19d 109.5 . . ?
H19f C19a H19e 109.5 . . ?

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
Ge1 N3 C12 C11 167.3(2) . . . . ?
Ge1 N3 C12 C7 -3.5(2) . . . . ?
Ge1 N3 C6 C1 3.6(2) . . . . ?
Ge1 N3 C6 C5 -167.4(2) . . . . ?
Ge1 N1 C1 C6 -3.3(2) . . . . ?
Ge1 N1 C1 C2 173.2(2) . . . . ?
Ge1 N1 C36 C37 88.2(3) . . . . ?
Ge1 N1 C36 C41 -94.7(3) . . . . ?
Ge1 N2 C24 K1 0.7(3) . . . . ?
Ge1 N2 C24 C29 -92.0(3) . . . . ?
Ge1 N2 C24 C25 93.3(3) . . . . ?
Ge1 N2 C7 C12 3.6(2) . . . . ?
Ge1 N2 C7 C8 -173.3(2) . . . . ?
K1 C24 N2 C7 162.9(2) . . . . ?
K1 C24 C29 C28 68.2(2) . . . . ?
K1 C24 C29 C30 -112.4(2) . . . . ?
K1 C24 C25 C26 -67.1(2) . . . . ?
K1 C24 C25 C33 114.5(2) . . . . ?
K1 C38 C37 C36 67.78(19) 2_676 . . . ?
K1 C38 C37 C45 -113.59(18) 2_676 . . . ?
K1 C38 C39 C40 -67.8(3) 2_676 . . . ?
K1 C29 C24 N2 120.14(14) . . . . ?
K1 C29 C24 C25 -65.3(2) . . . . ?
K1 C29 C28 C27 66.8(2) . . . . ?
K1 C29 C30 C32 29.0(2) . . . . ?
K1 C29 C30 C31 153.9(3) . . . . ?
K1 C39 C38 C37 69.1(2) 2_676 . . . ?
K1 C39 C40 C41 -69.9(3) 2_676 . . . ?
K1 C25 C24 N2 -119.90(15) . . . . ?
K1 C25 C24 C29 65.6(2) . . . . ?
K1 C25 C26 C27 -69.8(3) . . . . ?
K1 C25 C33 C35 -37.7(3) . . . . ?
K1 C25 C33 C34 -162.8(4) . . . . ?
K1 C28 C29 C24 -68.78(19) . . . . ?
K1 C28 C29 C30 111.8(2) . . . . ?
K1 C28 C27 C26 67.1(3) . . . . ?
K1 C27 C28 C29 -67.5(2) . . . . ?
K1 C27 C26 C25 70.0(2) . . . . ?
K1 C26 C25 C24 68.8(2) . . . . ?
K1 C26 C25 C33 -112.7(3) . . . . ?
K1 C26 C27 C28 -68.1(2) . . . . ?
K1 C41 C36 N1 117.68(15) 2_676 . . . ?
K1 C41 C36 C37 -65.3(2) 2_676 . . . ?
K1 C41 C40 C39 69.5(3) 2_676 . . . ?
K1 C41 C43 C44 32.5(4) 2_676 . . . ?
K1 C41 C43 C42 152.9(4) 2_676 . . . ?
K1 C40 C39 C38 68.7(2) 2_676 . . . ?
K1 C40 C41 C36 -69.8(2) 2_676 . . . ?
K1 C40 C41 C43 111.6(3) 2_676 . . . ?
N3 C12 C11 C10 -175.8(3) . . . . ?
N3 C12 C11 C13 4.6(3) . . . . ?
N3 C12 C7 N2 -0.1(3) . . . . ?
N3 C12 C7 C8 177.1(3) . . . . ?
N3 C6 C1 N1 -0.1(3) . . . . ?
N3 C6 C1 C2 -176.9(3) . . . . ?
N3 C6 C5 C4 176.2(3) . . . . ?
N3 C6 C5 C13 -4.6(3) . . . . ?
N1 C1 C6 C5 170.7(2) . . . . ?
N1 C1 C2 C3 -174.6(3) . . . . ?
N1 C36 C37 C45 -3.3(3) . . . . ?
N1 C36 C37 C38 175.3(3) . . . . ?
N1 C36 C41 C40 -175.1(3) . . . . ?
N1 C36 C41 C43 3.4(4) . . . . ?
N2 C24 C29 C28 -171.7(3) . . . . ?
N2 C24 C29 C30 7.8(3) . . . . ?
N2 C24 C25 C26 173.0(3) . . . . ?
N2 C24 C25 C33 -5.4(4) . . . . ?
N2 C7 C12 C11 -171.0(2) . . . . ?
N2 C7 C8 C9 174.5(3) . . . . ?
C12 C11 C10 C9 1.2(3) . . . . ?
C12 C11 C13 C5 -38.9(3) . . . . ?
C12 C11 C13 C15 -162.3(3) . . . . ?
C12 C11 C13 C14 77.3(3) . . . . ?
C12 C7 C8 C9 -2.2(3) . . . . ?
C11 C10 C9 C8 2.5(4) . . . . ?
C11 C10 C9 C20 -178.7(3) . . . . ?
C11 C13 C5 C6 39.3(3) . . . . ?
C11 C13 C5 C4 -141.5(2) . . . . ?
C1 C6 C5 C4 5.9(3) . . . . ?
C1 C6 C5 C13 -174.8(3) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C3 C16 -179.5(5) . . . . ?
C1 C2 C3 C16a 179.4(16) . . . . ?
C24 C29 C28 C27 -1.9(4) . . . . ?
C24 C29 C30 C32 120.9(4) . . . . ?
C24 C29 C30 C31 -114.2(4) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C24 C25 C33 C35 -131.2(5) . . . . ?
C24 C25 C33 C34 103.7(5) . . . . ?
C6 C5 C4 C3 -1.6(3) . . . . ?
C6 C5 C13 C15 162.1(3) . . . . ?
C6 C5 C13 C14 -77.1(3) . . . . ?
C10 C9 C8 C7 -2.0(4) . . . . ?
C10 C9 C20 C21 121.4(6) . . . . ?
C10 C9 C20 C22 -118.5(5) . . . . ?
C10 C9 C20 C23 1.6(5) . . . . ?
C10 C9 C20 C21A 64.0(9) . . . . ?
C10 C9 C20 C22A -175.3(8) . . . . ?
C10 C9 C20 C23A -55.4(8) . . . . ?
C7 C8 C9 C20 179.2(3) . . . . ?
C36 C37 C45 C47 -130.6(3) . . . . ?
C36 C37 C45 C46 105.6(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C36 C41 C40 C39 -0.4(4) . . . . ?
C36 C41 C43 C44 126.8(5) . . . . ?
C36 C41 C43 C42 -112.8(5) . . . . ?
C37 C38 C39 C40 1.4(4) . . . . ?
C5 C4 C3 C2 -2.5(4) . . . . ?
C5 C4 C3 C16 179.4(5) . . . . ?
C5 C4 C3 C16a -179.2(18) . . . . ?
C4 C3 C16 C17 116.4(6) . . . . ?
C4 C3 C16 C18 -1.3(5) . . . . ?
C4 C3 C16 C19 -122.0(6) . . . . ?
C4 C3 C16a C17a 53.0(13) . . . . ?
C4 C3 C16a C18a -58.7(15) . . . . ?
C4 C3 C16a C19a 177(2) . . . . ?
C38 C39 C40 C41 -1.2(5) . . . . ?
C29 C28 C27 C26 -0.4(4) . . . . ?
C39 C40 C41 C43 -178.9(5) . . . . ?
C25 C26 C27 C28 1.9(5) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 2.915
3 0 0 8.775
5 0 0 14.729
6 0 0 17.764
0 1 0 2.997
1 1 0 3.385
4 2 0 11.187
-1 5 0 16.440
4 5 0 15.681
1 -4 1 14.337
-3 -2 1 9.841
-2 -2 1 8.057
-1 -2 1 7.093
0 -2 1 7.272
2 -2 1 10.481
-3 -1 1 9.111
-1 -1 1 4.950
0 -1 1 4.584
2 -1 1 8.086
-5 0 1 15.159
-3 0 1 9.351
-1 0 1 4.098
0 0 1 2.698
1 0 1 3.845
5 0 1 14.810
6 0 1 17.802
0 1 1 3.399
1 1 1 3.609
-3 2 1 12.311
-1 2 1 7.455
1 2 1 5.412
4 2 1 10.902
5 2 1 13.572
1 3 1 7.984
1 -4 2 15.720
-2 -2 2 9.937
0 -2 2 9.197
-3 -1 2 10.637
0 -1 2 6.909
-3 0 2 10.621
-2 0 2 8.217
3 0 2 10.026
5 0 2 15.393
0 1 2 5.361
1 1 2 5.404
5 1 2 14.318
6 1 2 17.171
-1 3 2 10.554
0 3 2 9.071
1 3 2 8.398
4 3 2 11.796
5 3 2 14.052
-1 4 2 13.136
2 5 2 13.392
2 7 2 19.017
3 7 2 18.969
4 7 2 19.399
-1 -1 3 9.746
1 -1 3 10.057
-1 0 3 8.809
-5 1 3 18.123
-4 1 3 15.424
-1 1 3 8.857
0 1 3 7.791
1 1 3 7.756
2 1 3 8.765
5 1 3 15.260
1 2 3 8.186
2 2 3 8.808
-1 3 3 11.629
0 3 3 10.244
2 3 3 9.829
3 3 3 10.885
4 3 3 12.567
5 3 3 14.678
-1 -4 4 18.306
-1 1 4 11.255
2 1 4 11.043
1 2 4 10.404
3 2 4 12.042
4 2 4 13.780
-1 3 4 13.200
0 3 4 11.945
1 3 4 11.346
2 3 4 11.499
3 3 4 12.378
2 5 4 14.731
2 6 4 16.984
1 2 5 12.840
-1 3 5 15.126
0 3 5 13.994
2 3 5 13.535
3 3 5 14.260
4 3 5 15.537
2 6 5 18.054
3 6 5 18.093
1 -1 6 17.828
-1 1 6 16.447
5 4 6 19.177
2 6 6 19.480
3 6 6 19.489

_platon_squeeze_details          
;
TITL lgesek           P -1         R = 0.07
CELL   14.2920   14.5020   15.1490     70.44     79.46     67.63
SPGR P-1
# Solvent Accessible Volume =       690
# Electrons Found in S.A.V. =       167
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.499 0.446 0.096 !       2.13 eA-3
C102 0.497 0.556 0.043 !       2.00 eA-3
C103 0.500 1.000 0.000 !       1.94 eA-3
C104 0.501 0.380 0.052 !       1.69 eA-3
C105 0.154 0.100 0.035 !       1.62 eA-3
C106 0.080 0.109 0.081 !       1.55 eA-3
C107 0.137 0.096 0.111 !       1.37 eA-3
C108 0.184 0.073 0.094 !       1.29 eA-3
C109 0.269 0.111 0.001 !       1.27 eA-3
C110 0.051 0.104 0.166 !       1.25 eA-3
Q111 0.500 1.000 0.500 !       1.15 eA-3
Q112 0.905 0.520 0.187 !       0.87 eA-3
Q113 0.941 0.364 0.136 !       0.85 eA-3
Q114 0.505 0.125 0.377 !       0.81 eA-3
Q115 0.924 0.187 0.104 !       0.70 eA-3
Q116 0.952 0.393 0.224 !       0.68 eA-3
C117 0.863 0.866 0.093 !       0.67 eA-3
Q118 0.885 0.230 0.085 !       0.67 eA-3
Q119 0.833 0.524 0.064 !       0.61 eA-3
Q120 0.155 0.952 0.171 !       0.59 eA-3
Q121 0.497 0.562 0.275 !       0.53 eA-3
Q122 0.483 0.296 0.079 !       0.52 eA-3
Q123 0.904 0.806 0.157 !       0.51 eA-3
Q124 0.282 0.905 0.035 !       0.51 eA-3
Q125 0.858 0.591 0.107 !       0.50 eA-3
Q126 0.491 0.416 0.423 !       0.50 eA-3
;
_platon_squeeze_special_details  
;
The number of found electrons matches the assignment of 2 hexane and 2 THF molecules, 
which are the solvents used in the crystallisatin of this material.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.498 -0.016 0.000 671 164 ' '
2 0.333 0.547 0.519 9 2 ' '
3 0.667 0.453 0.481 9 2 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C3 C16 1 4
C3 C17 1 8
C3 C18 1 9
C3 C19 1 10
C3 C16a 1 4
C3 C17a 1 8
C3 C18a 1 9
C3 C19a 1 10
C20 C21 1 1
C20 C22 1 2
C20 C23 1 3
C20 C21A 1 1
C20 C22A 1 2
C20 C23A 1 3
C16 C17 1 5
C16 C18 1 6
C16 C19 1 7
C17 C18 1 11
C17 C19 1 12
C18 C19 1 13
C16a C17a 1 5
C16a C18a 1 6
C16a C19a 1 7
C17a C18a 1 11
C17a C19a 1 12
C18a C19a 1 13

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5309 0.0041 0.0041
2 0.0200 1.5458 0.0211 0.0211
3 0.0200 1.5504 0.0221 0.0221
4 0.0200 1.5541 0.0124 0.0124
5 0.0200 1.5580 0.0071 0.0071
6 0.0200 1.5254 0.0026 0.0026
7 0.0200 1.5208 0.0041 0.0041
8 0.0400 2.5050 0.0182 0.0182
9 0.0400 2.5343 0.0406 0.0406
10 0.0400 2.5678 0.0853 0.0853
11 0.0400 2.4527 0.0094 0.0094
12 0.0400 2.5374 0.0129 0.0129
13 0.0400 2.4735 0.0128 0.0128

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C3 C16a 0.004000 -0.000020 -0.000393 0.004034
C3 C17a 0.004000 -0.005317 -0.004812 -0.013229
C3 C18a 0.004000 -0.000247 0.011764 -0.011464
C3 C19a 0.004000 0.001243 -0.005627 0.007920
C16a C17a 0.004000 -0.001498 0.001135 0.001267
C16a C18a 0.004000 -0.000184 0.000226 -0.000050
C16a C19a 0.004000 -0.004921 -0.003659 -0.000449
C17a C18a 0.004000 -0.006241 0.023538 -0.004101
C17a C19a 0.004000 -0.007571 -0.002082 -0.006764
C18a C19a 0.004000 -0.007347 0.003788 -0.002347

# start Validation Reply Form
_vrf_PLAT934_LGeSeK              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check 
RESPONSE: This may be due to the beamstop or the disordered tBu substituents.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_LGeSK
_database_code_depnum_ccdc_archive 'CCDC 2121991'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.03.14 svn.rbb2c1857 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C94 H124 Ge2 K2 N6 S2, 1[C6H14], 2[C4H8O]'
_chemical_formula_sum            'C108 H154 Ge2 K2 N6 O2 S2'
_chemical_formula_weight         1856.020
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01370 0.00670 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
Ge -1.51870 0.69070 16.08160 6.37470 3.70680 3.68300 2.85090 0.25160 11.44680
54.76250 2.13130 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
K 0.37780 0.83100 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
N 0.02410 0.01340 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
S 0.29250 0.42950 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.1535
_cell_length_b                   14.2181
_cell_length_c                   15.1396
_cell_angle_alpha                79.781
_cell_angle_beta                 70.505
_cell_angle_gamma                68.035
_cell_volume                     2658.677759
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7163
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      54.19
_cell_measurement_theta_min      2.93
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.8304.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             994.073
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.9805
_diffrn_reflns_Laue_measured_fraction_max 0.9708
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46015
_diffrn_reflns_point_group_measured_fraction_full 0.9805
_diffrn_reflns_point_group_measured_fraction_max 0.9708
_diffrn_reflns_theta_full        53.5942
_diffrn_reflns_theta_max         54.25
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9805
_diffrn_measured_fraction_theta_max 0.9708
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7688
_reflns_number_total             9573
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4847
_refine_diff_density_min         -0.6226
_refine_diff_density_rms         0.0849
_refine_ls_d_res_high            0.8264
_refine_ls_d_res_low             12.5503
_refine_ls_extinction_coef       0.0026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    117
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9573
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.0307
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1404P)²+0.7751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2003
_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. Restrained distances
 C21A-C20 = C21-C20 = C23A-C20 = C23-C20 = C22A-C20 = C22-C20
 1.54 with sigma of 0.01
 C19A-C16 = C18-C16 = C18A-C16 = C17-C16 = C17A-C16
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C17A \\sim C18A \\sim C19A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C19A, C16, C18A, C17A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C22A, C20, C23A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(H18d)=
 Sof(H18e)=Sof(H18f)=Sof(C23)=Sof(H23a)=Sof(H23b)=Sof(C19)=Sof(H23c)=Sof(C21)=
 Sof(H19b)=Sof(H21a)=Sof(H21b)=Sof(H21c)=Sof(H18c)=Sof(H18b)=Sof(H18a)=Sof(C18)=
 Sof(H17b)=Sof(H17c)=Sof(H17a)=Sof(C17)=Sof(H19a)=Sof(C22)=Sof(H22b)=Sof(H22c)=
 Sof(H19c)=Sof(H22a)=1-FVAR(1)
 Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(H19a)=
 Sof(H19b)=Sof(H19c)=Sof(C23A)=Sof(H17e)=Sof(C17A)=Sof(H23d)=Sof(H23e)=
 Sof(C18A)=Sof(H23f)=Sof(C21A)=Sof(H18e)=Sof(H21d)=Sof(H19d)=Sof(H19f)=
 Sof(C19A)=Sof(H21e)=Sof(H17d)=Sof(H21f)=Sof(H17f)=Sof(C22A)=Sof(H19e)=
 Sof(H22d)=Sof(H18d)=Sof(H22e)=Sof(H18f)=Sof(H22f)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C45(H45), C44(H44), C33(H33)
6.b Me refined with riding coordinates:
 C23A(H23e,H23d,H23f), C21A(H21d,H21f,H21e), C18(H18a,H18b,H18c), C17(H17a,
 H17b,H17c), C19(H19a,H19b,H19c), C17A(H17d,H17e,H17f), C19A(H19d,H19e,H19f),
 C18A(H18d,H18e,H18f)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C40(H40), C2(H2), C4(H4), C28(H28), C39(H39), C8(H8), C27(H27),
 C38(H38), C26(H26)
6.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C32(H32a,H32b,H32c), C31(H31a,H31b,H31c), C14(H14a,H14b,
 H14c), C47(H47a,H47b,H47c), C46(H46a,H46b,H46c), C42(H42a,H42b,H42c), C23(H23a,
 H23b,H23c), C43(H43a,H43b,H43c), C21(H21a,H21b,H21c), C34(H34a,H34b,H34c),
 C22(H22a,H22b,H22c), C35(H35a,H35b,H35c), C22A(H22d,H22e,H22f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ge1 Ge 0.71911(3) 0.49782(2) 0.60629(2) 0.04095(17) Uani 1.000000 . . . .
K1 K 1.06270(6) 0.32288(6) 0.51723(6) 0.0620(2) Uani 1.000000 . . . .
S1 S 0.85679(6) 0.49545(6) 0.49392(6) 0.0505(2) Uani 1.000000 . . . .
N3 N 0.57981(19) 0.50118(18) 0.63434(16) 0.0401(5) Uani 1.000000 . . . .
C12 C 0.5618(2) 0.4132(2) 0.6836(2) 0.0416(6) Uani 1.000000 . . . .
N1 N 0.6539(2) 0.63459(19) 0.64478(18) 0.0462(6) Uani 1.000000 . . . .
C6 C 0.5027(2) 0.5904(2) 0.6732(2) 0.0410(6) Uani 1.000000 . . . .
N2 N 0.7446(2) 0.3618(2) 0.66124(19) 0.0481(6) Uani 1.000000 . . . .
C11 C 0.4596(2) 0.4105(2) 0.7262(2) 0.0433(7) Uani 1.000000 . . . .
C1 C 0.5431(2) 0.6643(2) 0.6782(2) 0.0428(7) Uani 1.000000 . . . .
C7 C 0.6523(3) 0.3362(2) 0.6984(2) 0.0445(7) Uani 1.000000 . . . .
C5 C 0.3980(2) 0.5977(2) 0.7148(2) 0.0449(7) Uani 1.000000 . . . .
C30 C 0.8200(3) 0.2373(3) 0.5005(3) 0.0585(9) Uani 1.000000 . . . .
H30 H 0.7629(3) 0.3054(3) 0.5115(3) 0.0702(10) Uiso 1.000000 R . . .
C13 C 0.3684(3) 0.5053(2) 0.7108(2) 0.0495(7) Uani 1.000000 . . . .
C29 C 0.8792(3) 0.2166(2) 0.5726(3) 0.0514(8) Uani 1.000000 . . . .
C10 C 0.4508(3) 0.3214(3) 0.7787(2) 0.0499(7) Uani 1.000000 . . . .
H10 H 0.3819(3) 0.3165(3) 0.8079(2) 0.0599(9) Uiso 1.000000 R . . .
C36 C 0.6980(2) 0.7148(2) 0.6208(2) 0.0478(7) Uani 1.000000 . . . .
C40 C 0.7809(3) 0.8155(3) 0.6579(3) 0.0701(11) Uani 1.000000 . . . .
H40 H 0.8168(3) 0.8269(3) 0.6958(3) 0.0841(13) Uiso 1.000000 R . . .
C41 C 0.7485(3) 0.7296(3) 0.6786(3) 0.0580(8) Uani 1.000000 . . . .
C2 C 0.4725(3) 0.7544(2) 0.7198(2) 0.0518(8) Uani 1.000000 . . . .
H2 H 0.4984(3) 0.8063(2) 0.7223(2) 0.0622(9) Uiso 1.000000 R . . .
C24 C 0.8447(3) 0.2791(2) 0.6482(2) 0.0495(7) Uani 1.000000 . . . .
C4 C 0.3289(3) 0.6894(2) 0.7570(2) 0.0486(7) Uani 1.000000 . . . .
H4 H 0.2557(3) 0.6976(2) 0.7858(2) 0.0583(9) Uiso 1.000000 R . . .
C15 C 0.3606(3) 0.5056(3) 0.6118(3) 0.0603(9) Uani 1.000000 . . . .
H15a H 0.4269(9) 0.509(2) 0.5650(3) 0.0905(13) Uiso 1.000000 GR . . .
H15b H 0.349(2) 0.4434(10) 0.6059(7) 0.0905(13) Uiso 1.000000 GR . . .
H15c H 0.3008(14) 0.5649(12) 0.6014(8) 0.0905(13) Uiso 1.000000 GR . . .
C37 C 0.6821(3) 0.7814(2) 0.5417(2) 0.0522(8) Uani 1.000000 . . . .
C3 C 0.3644(3) 0.7687(3) 0.7578(2) 0.0503(7) Uani 1.000000 . . . .
C28 C 0.9714(3) 0.1324(3) 0.5651(3) 0.0597(9) Uani 1.000000 . . . .
H28 H 0.9950(3) 0.0889(3) 0.5154(3) 0.0716(10) Uiso 1.000000 R . . .
C39 C 0.7615(3) 0.8827(3) 0.5839(3) 0.0706(11) Uani 1.000000 . . . .
H39 H 0.7811(3) 0.9418(3) 0.5729(3) 0.0847(13) Uiso 1.000000 R . . .
C8 C 0.6407(3) 0.2476(3) 0.7497(2) 0.0534(8) Uani 1.000000 . . . .
H8 H 0.7018(3) 0.1927(3) 0.7576(2) 0.0641(9) Uiso 1.000000 R . . .
C32 C 0.7656(4) 0.1592(4) 0.5121(3) 0.0821(13) Uani 1.000000 . . . .
H32a H 0.8198(4) 0.0928(7) 0.495(2) 0.123(2) Uiso 1.000000 GR . . .
H32b H 0.723(2) 0.154(2) 0.5777(6) 0.123(2) Uiso 1.000000 GR . . .
H32c H 0.719(2) 0.1804(14) 0.4714(19) 0.123(2) Uiso 1.000000 GR . . .
C9 C 0.5400(3) 0.2389(3) 0.7898(2) 0.0527(8) Uani 1.000000 . . . .
C31 C 0.8913(4) 0.2413(3) 0.4005(3) 0.0730(11) Uani 1.000000 . . . .
H31a H 0.922(2) 0.2946(16) 0.3925(7) 0.1095(16) Uiso 1.000000 GR . . .
H31b H 0.9485(15) 0.1756(8) 0.3878(8) 0.1095(16) Uiso 1.000000 GR . . .
H31c H 0.8491(6) 0.256(2) 0.3567(3) 0.1095(16) Uiso 1.000000 GR . . .
C45 C 0.6314(3) 0.7643(3) 0.4738(3) 0.0597(9) Uani 1.000000 . . . .
H45 H 0.6160(3) 0.6995(3) 0.4953(3) 0.0717(10) Uiso 1.000000 R . . .
C14 C 0.2621(3) 0.5077(3) 0.7834(3) 0.0681(10) Uani 1.000000 . . . .
H14a H 0.2451(12) 0.4485(13) 0.7779(15) 0.1022(16) Uiso 1.000000 GR . . .
H14b H 0.2674(8) 0.506(2) 0.8466(3) 0.1022(16) Uiso 1.000000 GR . . .
H14c H 0.2056(5) 0.5700(11) 0.7722(14) 0.1022(16) Uiso 1.000000 GR . . .
C27 C 1.0296(3) 0.1103(3) 0.6281(3) 0.0731(11) Uani 1.000000 . . . .
H27 H 1.0917(3) 0.0516(3) 0.6225(3) 0.0877(13) Uiso 1.000000 R . . .
C38 C 0.7141(3) 0.8660(3) 0.5258(3) 0.0618(9) Uani 1.000000 . . . .
H38 H 0.7029(3) 0.9127(3) 0.4739(3) 0.0742(11) Uiso 1.000000 R . . .
C26 C 0.9962(3) 0.1749(3) 0.6992(3) 0.0723(11) Uani 1.000000 . . . .
H26 H 1.0379(3) 0.1610(3) 0.7409(3) 0.0868(13) Uiso 1.000000 R . . .
C25 C 0.9037(3) 0.2596(3) 0.7120(3) 0.0632(9) Uani 1.000000 . . . .
C47 C 0.7067(4) 0.7528(3) 0.3750(3) 0.0729(11) Uani 1.000000 . . . .
H47a H 0.725(2) 0.8144(10) 0.3530(9) 0.1094(16) Uiso 1.000000 GR . . .
H47b H 0.7714(11) 0.6942(15) 0.3746(5) 0.1094(16) Uiso 1.000000 GR . . .
H47c H 0.6718(10) 0.742(2) 0.3333(5) 0.1094(16) Uiso 1.000000 GR . . .
C16 C 0.2884(3) 0.8694(3) 0.8017(3) 0.0683(9) Uani 1.000000 D U . .
C20 C 0.5281(3) 0.1407(3) 0.8472(2) 0.0686(10) Uani 1.000000 D U . .
C46 C 0.5269(4) 0.8485(4) 0.4743(4) 0.0900(14) Uani 1.000000 . . . .
H46a H 0.4801(12) 0.857(2) 0.5389(5) 0.135(2) Uiso 1.000000 GR . . .
H46b H 0.5405(5) 0.9120(8) 0.448(3) 0.135(2) Uiso 1.000000 GR . . .
H46c H 0.4927(15) 0.8308(14) 0.436(2) 0.135(2) Uiso 1.000000 GR . . .
C44 C 0.7671(4) 0.6592(4) 0.7640(3) 0.0793(12) Uani 1.000000 . . . .
H44 H 0.7534(4) 0.5960(4) 0.7606(3) 0.0952(15) Uiso 1.000000 R . . .
C33 C 0.8670(4) 0.3255(4) 0.7930(3) 0.0906(15) Uani 1.000000 . . . .
H33 H 0.8085(4) 0.3887(4) 0.7823(3) 0.1088(18) Uiso 1.000000 R . . .
C42 C 0.6861(6) 0.7124(6) 0.8552(4) 0.130(2) Uani 1.000000 . . . .
H42a H 0.695(3) 0.6659(16) 0.9102(5) 0.195(4) Uiso 1.000000 GR . . .
H42b H 0.699(3) 0.774(2) 0.860(2) 0.195(4) Uiso 1.000000 GR . . .
H42c H 0.6133(6) 0.731(4) 0.8522(18) 0.195(4) Uiso 1.000000 GR . . .
C23 C 0.4101(4) 0.1463(5) 0.8844(5) 0.091(2) Uani 0.749(4) D . P 2
H23a H 0.4058(6) 0.0821(16) 0.919(3) 0.137(3) Uiso 0.749(4) GR . P 2
H23b H 0.3690(9) 0.202(3) 0.927(3) 0.137(3) Uiso 0.749(4) GR . P 2
H23c H 0.3810(13) 0.158(4) 0.8315(6) 0.137(3) Uiso 0.749(4) GR . P 2
C43 C 0.8810(5) 0.6298(5) 0.7657(5) 0.115(2) Uani 1.000000 . . . .
H43a H 0.9006(14) 0.6910(7) 0.755(4) 0.173(3) Uiso 1.000000 GR . . .
H43b H 0.8875(10) 0.596(3) 0.8268(13) 0.173(3) Uiso 1.000000 GR . . .
H43c H 0.9287(7) 0.583(3) 0.716(2) 0.173(3) Uiso 1.000000 GR . . .
C21 C 0.5681(7) 0.1288(6) 0.9324(4) 0.099(2) Uani 0.749(4) D . P 2
H21a H 0.527(3) 0.189(2) 0.970(2) 0.148(4) Uiso 0.749(4) GR . P 2
H21b H 0.559(5) 0.068(3) 0.971(2) 0.148(4) Uiso 0.749(4) GR . P 2
H21c H 0.6437(14) 0.122(5) 0.9109(4) 0.148(4) Uiso 0.749(4) GR . P 2
C18 C 0.2932(5) 0.9579(4) 0.7275(4) 0.0860(15) Uani 0.749(4) D U P 2
C17 C 0.3237(5) 0.8844(5) 0.8825(4) 0.0849(15) Uani 0.749(4) D U P 2
C34 C 0.8248(7) 0.2750(7) 0.8839(4) 0.150(3) Uani 1.000000 . . . .
H34a H 0.755(2) 0.273(4) 0.8877(19) 0.225(5) Uiso 1.000000 GR . . .
H34b H 0.874(3) 0.2057(18) 0.889(2) 0.225(5) Uiso 1.000000 GR . . .
H34c H 0.817(5) 0.313(3) 0.9353(4) 0.225(5) Uiso 1.000000 GR . . .
C22 C 0.5893(6) 0.0510(4) 0.7833(5) 0.101(3) Uani 0.749(4) D . P 2
H22a H 0.590(4) -0.0127(5) 0.8210(8) 0.152(4) Uiso 0.749(4) GR . P 2
H22b H 0.554(3) 0.059(2) 0.735(3) 0.152(4) Uiso 0.749(4) GR . P 2
H22c H 0.6628(14) 0.050(3) 0.753(3) 0.152(4) Uiso 0.749(4) GR . P 2
C35 C 0.9581(7) 0.3565(6) 0.7990(6) 0.145(3) Uani 1.000000 . . . .
H35a H 0.971(3) 0.333(4) 0.8602(18) 0.218(4) Uiso 1.000000 GR . . .
H35b H 1.0231(14) 0.326(4) 0.749(3) 0.218(4) Uiso 1.000000 GR . . .
H35c H 0.938(2) 0.4307(7) 0.792(4) 0.218(4) Uiso 1.000000 GR . . .
C19 C 0.1732(5) 0.8738(5) 0.8415(5) 0.0906(16) Uani 0.749(4) . U P 2
C23A C 0.4885(16) 0.0849(12) 0.7968(11) 0.078(3) Uani 0.251(4) D U P 1
H23d H 0.4192(16) 0.1291(12) 0.7892(11) 0.117(5) Uiso 0.251(4) R . P 1
H23e H 0.4814(16) 0.0228(12) 0.8341(11) 0.117(5) Uiso 0.251(4) R . P 1
H23f H 0.5398(16) 0.0672(12) 0.7350(11) 0.117(5) Uiso 0.251(4) R . P 1
C21A C 0.4671(15) 0.1678(13) 0.9498(6) 0.077(3) Uani 0.251(4) D U P 1
H21d H 0.5025(15) 0.2030(13) 0.9714(6) 0.115(4) Uiso 0.251(4) R . P 1
H21e H 0.4663(15) 0.1054(13) 0.9895(6) 0.115(4) Uiso 0.251(4) R . P 1
H21f H 0.3938(15) 0.2122(13) 0.9539(6) 0.115(4) Uiso 0.251(4) R . P 1
C22A C 0.6377(8) 0.0605(11) 0.8484(14) 0.078(3) Uani 0.251(4) D U P 1
H22d H 0.675(5) 0.089(4) 0.874(9) 0.116(4) Uiso 0.251(4) GR . P 1
H22e H 0.6272(9) 0.000(4) 0.887(8) 0.116(4) Uiso 0.251(4) GR . P 1
H22f H 0.680(4) 0.041(8) 0.7842(18) 0.116(4) Uiso 0.251(4) GR . P 1
C17A C 0.3441(12) 0.9425(11) 0.8056(14) 0.077(2) Uani 0.251(4) D U P 1
C19A C 0.2295(14) 0.8475(13) 0.9044(6) 0.0795(19) Uani 0.251(4) D U P 1
C18A C 0.2124(12) 0.9212(12) 0.7412(11) 0.080(2) Uani 0.251(4) D U P 1
H18a H 0.3670(5) 0.9564(4) 0.7009(4) 0.129(2) Uiso 0.749(4) R . P 2
H18b H 0.2669(5) 0.9513(4) 0.6775(4) 0.129(2) Uiso 0.749(4) R . P 2
H18c H 0.2487(5) 1.0224(4) 0.7569(4) 0.129(2) Uiso 0.749(4) R . P 2
H17a H 0.3980(5) 0.8819(5) 0.8588(4) 0.127(2) Uiso 0.749(4) R . P 2
H17b H 0.2783(5) 0.9505(5) 0.9084(4) 0.127(2) Uiso 0.749(4) R . P 2
H17c H 0.3173(5) 0.8303(5) 0.9319(4) 0.127(2) Uiso 0.749(4) R . P 2
H19a H 0.1683(5) 0.8179(5) 0.8890(5) 0.136(2) Uiso 0.749(4) R . P 2
H19b H 0.1293(5) 0.9388(5) 0.8702(5) 0.136(2) Uiso 0.749(4) R . P 2
H19c H 0.1475(5) 0.8677(5) 0.7908(5) 0.136(2) Uiso 0.749(4) R . P 2
H17d H 0.3928(12) 0.9103(11) 0.8440(14) 0.116(3) Uiso 0.251(4) R . P 1
H17e H 0.3844(12) 0.9587(11) 0.7419(14) 0.116(3) Uiso 0.251(4) R . P 1
H17f H 0.2905(12) 1.0052(11) 0.8334(14) 0.116(3) Uiso 0.251(4) R . P 1
H19d H 0.2813(14) 0.8146(13) 0.9398(6) 0.119(3) Uiso 0.251(4) R . P 1
H19e H 0.1794(14) 0.9115(13) 0.9321(6) 0.119(3) Uiso 0.251(4) R . P 1
H19f H 0.1905(14) 0.8026(13) 0.9067(6) 0.119(3) Uiso 0.251(4) R . P 1
H18d H 0.2537(12) 0.9334(12) 0.6767(11) 0.119(3) Uiso 0.251(4) R . P 1
H18e H 0.1731(12) 0.8771(12) 0.7415(11) 0.119(3) Uiso 0.251(4) R . P 1
H18f H 0.1620(12) 0.9861(12) 0.7669(11) 0.119(3) Uiso 0.251(4) R . P 1


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 S1 2.1097(8) . ?
Ge1 N3 1.857(2) . ?
Ge1 N1 1.917(3) . ?
Ge1 N2 1.916(3) . ?
K1 S1 3.1491(10) 2_766 y
K1 S1 3.1094(11) . y
K1 C29 3.281(3) . y
K1 C36 3.231(3) 2_766 y
K1 C40 3.237(4) 2_766 y
K1 C41 3.240(4) 2_766 y
K1 C24 3.280(3) . y
K1 C37 3.217(3) 2_766 y
K1 C39 3.269(4) 2_766 y
K1 C38 3.243(4) 2_766 y
K1 C26 3.255(4) . y
K1 C25 3.273(4) . y
N3 C12 1.403(4) . ?
N3 C6 1.395(4) . ?
C12 C11 1.384(4) . ?
C12 C7 1.395(4) . ?
N1 C1 1.394(4) . ?
N1 C36 1.434(4) . ?
C6 C1 1.394(4) . ?
C6 C5 1.374(4) . ?
N2 C7 1.396(4) . ?
N2 C24 1.440(4) . ?
C11 C13 1.525(5) . ?
C11 C10 1.395(4) . ?
C1 C2 1.395(4) . ?
C7 C8 1.394(4) . ?
C5 C13 1.537(4) . ?
C5 C4 1.410(5) . ?
C30 H30 1.0000 . ?
C30 C29 1.514(5) . ?
C30 C32 1.529(5) . ?
C30 C31 1.518(6) . ?
C13 C15 1.539(5) . ?
C13 C14 1.531(5) . ?
C29 C24 1.415(5) . ?
C29 C28 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.400(5) . ?
C36 C41 1.383(5) . ?
C36 C37 1.415(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.410(5) . ?
C40 C39 1.368(6) . ?
C41 C44 1.521(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(5) . ?
C24 C25 1.406(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.398(5) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C37 C45 1.530(5) . ?
C37 C38 1.393(5) . ?
C3 C16 1.535(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.367(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(5) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C9 C20 1.543(4) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C45 H45 1.0000 . ?
C45 C47 1.515(6) . ?
C45 C46 1.514(6) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.385(6) . ?
C38 H38 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(5) . ?
C25 C33 1.507(6) . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C16 C18 1.536(4) . ?
C16 C17 1.541(4) . ?
C16 C19 1.519(7) . ?
C16 C17A 1.540(5) . ?
C16 C19A 1.538(5) . ?
C16 C18A 1.537(5) . ?
C20 C23 1.549(4) . ?
C20 C21 1.533(4) . ?
C20 C22 1.539(4) . ?
C20 C23A 1.536(5) . ?
C20 C21A 1.541(5) . ?
C20 C22A 1.547(5) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C44 H44 1.0000 . ?
C44 C42 1.567(8) . ?
C44 C43 1.516(8) . ?
C33 H33 1.0000 . ?
C33 C34 1.479(8) . ?
C33 C35 1.544(9) . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C23A H23d 0.9800 . ?
C23A H23e 0.9800 . ?
C23A H23f 0.9800 . ?
C21A H21d 0.9800 . ?
C21A H21e 0.9800 . ?
C21A H21f 0.9800 . ?
C22A H22d 0.9800 . ?
C22A H22e 0.9800 . ?
C22A H22f 0.9800 . ?
C17A H17d 0.9800 . ?
C17A H17e 0.9800 . ?
C17A H17f 0.9800 . ?
C19A H19d 0.9800 . ?
C19A H19e 0.9800 . ?
C19A H19f 0.9800 . ?
C18A H18d 0.9800 . ?
C18A H18e 0.9800 . ?
C18A H18f 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ge1 S1 142.98(8) . . ?
N1 Ge1 S1 105.99(8) . . ?
N1 Ge1 N3 84.41(10) . . ?
N2 Ge1 S1 106.46(8) . . ?
N2 Ge1 N3 84.41(11) . . ?
N2 Ge1 N1 139.16(11) . . ?
C29 K1 S1 74.19(6) . . y
C29 K1 S1 153.70(6) . 2_766 y
C36 K1 S1 67.19(6) 2_766 2_766 y
C36 K1 S1 126.64(7) 2_766 . y
C36 K1 C29 138.11(8) 2_766 . y
C40 K1 S1 107.73(7) 2_766 2_766 y
C40 K1 S1 119.00(9) 2_766 . y
C40 K1 C29 95.40(9) 2_766 . y
C40 K1 C36 43.43(8) 2_766 2_766 y
C41 K1 S1 113.29(8) 2_766 . y
C41 K1 S1 82.87(6) 2_766 2_766 y
C41 K1 C29 118.56(9) 2_766 . y
C41 K1 C36 24.69(8) 2_766 2_766 y
C41 K1 C40 25.16(9) 2_766 2_766 y
C24 K1 S1 131.55(7) . 2_766 y
C24 K1 S1 67.20(6) . . y
C24 K1 C29 24.90(9) . . y
C24 K1 C36 160.62(8) . 2_766 y
C24 K1 C40 120.01(9) . 2_766 y
C24 K1 C41 143.45(9) . 2_766 y
C37 K1 S1 76.38(6) 2_766 2_766 y
C37 K1 S1 151.27(7) 2_766 . y
C37 K1 C29 129.30(8) 2_766 . y
C37 K1 C36 25.36(9) 2_766 2_766 y
C37 K1 C40 51.07(10) 2_766 2_766 y
C37 K1 C41 44.44(9) 2_766 2_766 y
C37 K1 C24 141.30(8) 2_766 . y
C39 K1 S1 139.25(9) 2_766 . y
C39 K1 S1 116.76(7) 2_766 2_766 y
C39 K1 C29 89.44(9) 2_766 . y
C39 K1 C36 50.25(8) 2_766 2_766 y
C39 K1 C40 24.27(11) 2_766 2_766 y
C39 K1 C41 43.60(9) 2_766 2_766 y
C39 K1 C24 110.40(9) 2_766 . y
C39 K1 C37 43.44(9) 2_766 2_766 y
C38 K1 S1 101.09(7) 2_766 2_766 y
C38 K1 S1 162.06(8) 2_766 . y
C38 K1 C29 104.39(9) 2_766 . y
C38 K1 C36 43.67(8) 2_766 2_766 y
C38 K1 C40 43.06(11) 2_766 2_766 y
C38 K1 C41 51.05(10) 2_766 2_766 y
C38 K1 C24 118.75(8) 2_766 . y
C38 K1 C37 24.91(8) 2_766 2_766 y
C38 K1 C39 24.23(10) 2_766 2_766 y
C26 K1 S1 128.28(9) . 2_766 y
C26 K1 S1 108.42(7) . . y
C26 K1 C29 50.42(10) . . y
C26 K1 C36 124.84(9) . 2_766 y
C26 K1 C40 108.84(11) . 2_766 y
C26 K1 C41 130.33(10) . 2_766 y
C26 K1 C24 42.92(9) . . y
C26 K1 C37 100.16(9) . 2_766 y
C26 K1 C39 86.93(11) . 2_766 y
C26 K1 C38 82.49(10) . 2_766 y
C25 K1 S1 84.56(7) . . y
C25 K1 S1 121.07(8) . 2_766 y
C25 K1 C29 44.08(10) . . y
C25 K1 C36 148.71(9) . 2_766 y
C25 K1 C40 128.20(10) . 2_766 y
C25 K1 C41 152.63(10) . 2_766 y
C25 K1 C24 24.78(9) . . y
C25 K1 C37 123.43(9) . 2_766 y
C25 K1 C39 109.36(10) . 2_766 y
C25 K1 C38 107.09(10) . 2_766 y
C25 K1 C26 24.60(10) . . y
K1 S1 Ge1 114.49(4) 2_766 . ?
K1 S1 Ge1 113.83(4) . . ?
C12 N3 Ge1 114.10(19) . . ?
C6 N3 Ge1 114.30(18) . . ?
C6 N3 C12 113.0(2) . . ?
C11 C12 N3 121.5(3) . . ?
C7 C12 N3 114.7(3) . . ?
C7 C12 C11 123.0(3) . . ?
C1 N1 Ge1 112.77(18) . . ?
C36 N1 Ge1 128.6(2) . . ?
C36 N1 C1 116.2(2) . . ?
C1 C6 N3 114.5(3) . . ?
C5 C6 N3 121.7(3) . . ?
C5 C6 C1 123.2(3) . . ?
C7 N2 Ge1 113.2(2) . . ?
C24 N2 Ge1 128.0(2) . . ?
C24 N2 C7 116.7(3) . . ?
C13 C11 C12 116.6(3) . . ?
C10 C11 C12 116.7(3) . . ?
C10 C11 C13 126.7(3) . . ?
C6 C1 N1 113.8(3) . . ?
C2 C1 N1 127.4(3) . . ?
C2 C1 C6 118.6(3) . . ?
N2 C7 C12 113.3(3) . . ?
C8 C7 C12 118.4(3) . . ?
C8 C7 N2 128.2(3) . . ?
C13 C5 C6 116.8(3) . . ?
C4 C5 C6 116.4(3) . . ?
C4 C5 C13 126.8(3) . . ?
C29 C30 H30 107.56(18) . . ?
C32 C30 H30 107.6(2) . . ?
C32 C30 C29 111.4(3) . . ?
C31 C30 H30 107.6(2) . . ?
C31 C30 C29 112.6(3) . . ?
C31 C30 C32 110.0(3) . . ?
C5 C13 C11 107.2(3) . . ?
C15 C13 C11 108.3(3) . . ?
C15 C13 C5 108.4(3) . . ?
C14 C13 C11 111.7(3) . . ?
C14 C13 C5 111.8(3) . . ?
C14 C13 C15 109.4(3) . . ?
C30 C29 K1 114.4(2) . . ?
C24 C29 K1 77.48(18) . . ?
C24 C29 C30 122.9(3) . . ?
C28 C29 K1 78.18(19) . . ?
C28 C29 C30 119.1(3) . . ?
C28 C29 C24 118.0(3) . . ?
H10 C10 C11 118.87(19) . . ?
C9 C10 C11 122.3(3) . . ?
C9 C10 H10 118.87(18) . . ?
N1 C36 K1 120.45(19) . 2_766 ?
C41 C36 K1 78.0(2) . 2_766 ?
C41 C36 N1 119.7(3) . . ?
C37 C36 K1 76.76(18) . 2_766 ?
C37 C36 N1 118.7(3) . . ?
C37 C36 C41 121.5(3) . . ?
H40 C40 K1 114.14(8) . 2_766 ?
C41 C40 K1 77.5(2) . 2_766 ?
C41 C40 H40 119.5(2) . . ?
C39 C40 K1 79.2(2) . 2_766 ?
C39 C40 H40 119.5(2) . . ?
C39 C40 C41 120.9(4) . . ?
C36 C41 K1 77.3(2) . 2_766 ?
C40 C41 K1 77.3(2) . 2_766 ?
C40 C41 C36 117.9(4) . . ?
C44 C41 K1 116.6(3) . 2_766 ?
C44 C41 C36 122.7(3) . . ?
C44 C41 C40 119.4(3) . . ?
H2 C2 C1 119.77(18) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.77(19) . . ?
N2 C24 K1 118.50(19) . . ?
C29 C24 K1 77.62(18) . . ?
C29 C24 N2 118.6(3) . . ?
C25 C24 K1 77.4(2) . . ?
C25 C24 N2 120.0(3) . . ?
C25 C24 C29 121.4(3) . . ?
H4 C4 C5 118.87(18) . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 H4 118.87(19) . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C36 C37 K1 77.88(19) . 2_766 ?
C45 C37 K1 113.5(2) . 2_766 ?
C45 C37 C36 122.8(3) . . ?
C38 C37 K1 78.6(2) . 2_766 ?
C38 C37 C36 118.0(3) . . ?
C38 C37 C45 119.2(3) . . ?
C4 C3 C2 118.7(3) . . ?
C16 C3 C2 119.2(3) . . ?
C16 C3 C4 122.1(3) . . ?
H28 C28 C29 119.2(2) . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H28 119.2(2) . . ?
C40 C39 K1 76.5(2) . 2_766 ?
H39 C39 K1 117.84(6) . 2_766 ?
H39 C39 C40 119.6(2) . . ?
C38 C39 K1 76.8(2) . 2_766 ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39 119.6(2) . . ?
H8 C8 C7 119.8(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.76(19) . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C8 C9 C10 118.8(3) . . ?
C20 C9 C10 121.2(3) . . ?
C20 C9 C8 120.0(3) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H45 C45 C37 107.70(18) . . ?
C47 C45 C37 111.4(3) . . ?
C47 C45 H45 107.7(2) . . ?
C46 C45 C37 111.9(3) . . ?
C46 C45 H45 107.7(3) . . ?
C46 C45 C47 110.2(3) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H27 C27 C28 120.5(2) . . ?
C26 C27 C28 119.0(4) . . ?
C26 C27 H27 120.5(2) . . ?
C37 C38 K1 76.5(2) . 2_766 ?
C39 C38 K1 79.0(2) . 2_766 ?
C39 C38 C37 120.9(4) . . ?
H38 C38 K1 115.48(7) . 2_766 ?
H38 C38 C37 119.6(2) . . ?
H38 C38 C39 119.6(2) . . ?
C27 C26 K1 79.7(2) . . ?
H26 C26 K1 113.14(8) . . ?
H26 C26 C27 118.8(2) . . ?
C25 C26 K1 78.4(2) . . ?
C25 C26 C27 122.3(4) . . ?
C25 C26 H26 118.8(2) . . ?
C24 C25 K1 77.9(2) . . ?
C26 C25 K1 77.0(2) . . ?
C26 C25 C24 117.5(4) . . ?
C33 C25 K1 116.3(3) . . ?
C33 C25 C24 121.7(3) . . ?
C33 C25 C26 120.9(4) . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
C18 C16 C3 109.7(3) . . ?
C17 C16 C3 109.0(3) . . ?
C17 C16 C18 108.7(4) . . ?
C19 C16 C3 113.4(4) . . ?
C19 C16 C18 108.2(4) . . ?
C19 C16 C17 107.7(4) . . ?
C17A C16 C3 114.4(7) . . ?
C17A C16 C18 59.4(8) . . ?
C17A C16 C17 50.6(8) . . ?
C17A C16 C19 131.9(7) . . ?
C19A C16 C3 109.2(7) . . ?
C19A C16 C18 141.0(7) . . ?
C19A C16 C17 59.4(8) . . ?
C19A C16 C19 52.7(8) . . ?
C19A C16 C17A 105.3(10) . . ?
C18A C16 C3 106.6(7) . . ?
C18A C16 C18 52.9(8) . . ?
C18A C16 C17 144.0(7) . . ?
C18A C16 C19 61.2(8) . . ?
C18A C16 C17A 108.7(11) . . ?
C18A C16 C19A 112.7(11) . . ?
C23 C20 C9 111.7(3) . . ?
C21 C20 C9 107.8(3) . . ?
C21 C20 C23 107.7(5) . . ?
C22 C20 C9 108.9(3) . . ?
C22 C20 C23 107.3(5) . . ?
C22 C20 C21 113.4(5) . . ?
C23A C20 C9 110.4(7) . . ?
C23A C20 C23 61.1(8) . . ?
C23A C20 C21 141.5(7) . . ?
C23A C20 C22 49.2(8) . . ?
C21A C20 C9 107.7(7) . . ?
C21A C20 C23 62.2(8) . . ?
C21A C20 C21 49.1(8) . . ?
C21A C20 C22 143.1(7) . . ?
C21A C20 C23A 119.7(11) . . ?
C22A C20 C9 111.5(7) . . ?
C22A C20 C23 136.7(7) . . ?
C22A C20 C21 60.6(8) . . ?
C22A C20 C22 54.9(8) . . ?
C22A C20 C23A 100.8(11) . . ?
C22A C20 C21A 106.4(11) . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H44 C44 C41 108.45(19) . . ?
C42 C44 C41 109.2(4) . . ?
C42 C44 H44 108.5(3) . . ?
C43 C44 C41 111.0(4) . . ?
C43 C44 H44 108.5(3) . . ?
C43 C44 C42 111.2(4) . . ?
H33 C33 C25 108.1(2) . . ?
C34 C33 C25 112.3(5) . . ?
C34 C33 H33 108.1(4) . . ?
C35 C33 C25 111.3(5) . . ?
C35 C33 H33 108.1(4) . . ?
C35 C33 C34 108.7(5) . . ?
H42a C42 C44 109.5 . . ?
H42b C42 C44 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C44 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H43a C43 C44 109.5 . . ?
H43b C43 C44 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C44 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H23d C23A C20 109.5 . . ?
H23e C23A C20 109.5 . . ?
H23e C23A H23d 109.5 . . ?
H23f C23A C20 109.5 . . ?
H23f C23A H23d 109.5 . . ?
H23f C23A H23e 109.5 . . ?
H21d C21A C20 109.5 . . ?
H21e C21A C20 109.5 . . ?
H21e C21A H21d 109.5 . . ?
H21f C21A C20 109.5 . . ?
H21f C21A H21d 109.5 . . ?
H21f C21A H21e 109.5 . . ?
H22d C22A C20 109.5 . . ?
H22e C22A C20 109.5 . . ?
H22e C22A H22d 109.5 . . ?
H22f C22A C20 109.5 . . ?
H22f C22A H22d 109.5 . . ?
H22f C22A H22e 109.5 . . ?
H17d C17A C16 109.5 . . ?
H17e C17A C16 109.5 . . ?
H17e C17A H17d 109.5 . . ?
H17f C17A C16 109.5 . . ?
H17f C17A H17d 109.5 . . ?
H17f C17A H17e 109.5 . . ?
H19d C19A C16 109.5 . . ?
H19e C19A C16 109.5 . . ?
H19e C19A H19d 109.5 . . ?
H19f C19A C16 109.5 . . ?
H19f C19A H19d 109.5 . . ?
H19f C19A H19e 109.5 . . ?
H18d C18A C16 109.5 . . ?
H18e C18A C16 109.5 . . ?
H18e C18A H18d 109.5 . . ?
H18f C18A C16 109.5 . . ?
H18f C18A H18d 109.5 . . ?
H18f C18A H18e 109.5 . . ?

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
Ge1 N3 C12 C11 167.0(2) . . . . ?
Ge1 N3 C12 C7 -3.5(2) . . . . ?
Ge1 N3 C6 C1 4.3(2) . . . . ?
Ge1 N3 C6 C5 -167.0(2) . . . . ?
Ge1 N1 C1 C6 -2.4(2) . . . . ?
Ge1 N1 C1 C2 173.3(2) . . . . ?
Ge1 N1 C36 K1 0.7(3) . . . 2_766 ?
Ge1 N1 C36 C41 -92.6(3) . . . . ?
Ge1 N1 C36 C37 91.8(3) . . . . ?
Ge1 N2 C7 C12 3.0(2) . . . . ?
Ge1 N2 C7 C8 -174.2(2) . . . . ?
Ge1 N2 C24 K1 3.1(3) . . . . ?
Ge1 N2 C24 C29 -87.9(3) . . . . ?
Ge1 N2 C24 C25 94.6(3) . . . . ?
K1 C29 C30 C32 160.3(3) . . . . ?
K1 C29 C30 C31 36.2(2) . . . . ?
K1 C29 C24 N2 115.90(15) . . . . ?
K1 C29 C24 C25 -66.7(2) . . . . ?
K1 C29 C28 C27 67.6(2) . . . . ?
K1 C36 N1 C1 -160.1(2) 2_766 . . . ?
K1 C36 C41 C40 68.1(2) 2_766 . . . ?
K1 C36 C41 C44 -113.7(3) 2_766 . . . ?
K1 C36 C37 C45 110.3(2) 2_766 . . . ?
K1 C36 C37 C38 -69.9(2) 2_766 . . . ?
K1 C40 C41 C36 -68.1(2) 2_766 . . . ?
K1 C40 C41 C44 113.6(3) 2_766 . . . ?
K1 C40 C39 C38 65.4(3) 2_766 . . . ?
K1 C41 C36 N1 118.38(15) 2_766 . . . ?
K1 C41 C36 C37 -66.1(2) 2_766 . . . ?
K1 C41 C40 C39 69.1(3) 2_766 . . . ?
K1 C41 C44 C42 163.5(4) 2_766 . . . ?
K1 C41 C44 C43 40.6(3) 2_766 . . . ?
K1 C24 N2 C7 165.7(2) . . . . ?
K1 C24 C29 C30 -111.11(19) . . . . ?
K1 C24 C29 C28 69.1(2) . . . . ?
K1 C24 C25 C26 -68.2(2) . . . . ?
K1 C24 C25 C33 113.6(3) . . . . ?
K1 C37 C36 N1 -117.70(15) 2_766 . . . ?
K1 C37 C36 C41 66.8(2) 2_766 . . . ?
K1 C37 C45 C47 -29.4(2) 2_766 . . . ?
K1 C37 C45 C46 -153.3(3) 2_766 . . . ?
K1 C37 C38 C39 -68.1(3) 2_766 . . . ?
K1 C39 C40 C41 -68.3(2) 2_766 . . . ?
K1 C39 C38 C37 66.8(2) 2_766 . . . ?
K1 C38 C37 C36 69.5(2) 2_766 . . . ?
K1 C38 C37 C45 -110.7(2) 2_766 . . . ?
K1 C38 C39 C40 -65.3(3) 2_766 . . . ?
K1 C26 C27 C28 -66.7(2) . . . . ?
K1 C26 C25 C24 68.7(2) . . . . ?
K1 C26 C25 C33 -113.1(3) . . . . ?
K1 C25 C24 N2 -115.80(16) . . . . ?
K1 C25 C24 C29 66.8(2) . . . . ?
K1 C25 C26 C27 -69.8(3) . . . . ?
K1 C25 C33 C34 -162.2(4) . . . . ?
K1 C25 C33 C35 -39.9(4) . . . . ?
N3 C12 C11 C13 4.2(3) . . . . ?
N3 C12 C11 C10 -175.7(3) . . . . ?
N3 C12 C7 N2 0.3(3) . . . . ?
N3 C12 C7 C8 177.7(3) . . . . ?
N3 C6 C1 N1 -1.1(3) . . . . ?
N3 C6 C1 C2 -177.2(3) . . . . ?
N3 C6 C5 C13 -3.8(3) . . . . ?
N3 C6 C5 C4 176.0(3) . . . . ?
C12 C11 C13 C5 -39.4(3) . . . . ?
C12 C11 C13 C15 77.3(3) . . . . ?
C12 C11 C13 C14 -162.2(3) . . . . ?
C12 C11 C10 C9 1.1(3) . . . . ?
C12 C7 N2 C24 -162.1(3) . . . . ?
C12 C7 C8 C9 -3.6(3) . . . . ?
N1 C1 C6 C5 170.0(3) . . . . ?
N1 C1 C2 C3 -173.8(3) . . . . ?
N1 C36 C41 C40 -173.6(3) . . . . ?
N1 C36 C41 C44 4.7(4) . . . . ?
N1 C36 C37 C45 -7.4(4) . . . . ?
N1 C36 C37 C38 172.4(3) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
C6 C5 C13 C11 39.4(3) . . . . ?
C6 C5 C13 C15 -77.2(3) . . . . ?
C6 C5 C13 C14 162.2(3) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
N2 C7 C8 C9 173.4(3) . . . . ?
N2 C24 C29 C30 4.8(3) . . . . ?
N2 C24 C29 C28 -175.0(3) . . . . ?
N2 C24 C25 C26 176.0(3) . . . . ?
N2 C24 C25 C33 -2.2(4) . . . . ?
C11 C13 C5 C4 -140.4(2) . . . . ?
C11 C10 C9 C8 2.4(4) . . . . ?
C11 C10 C9 C20 -179.3(3) . . . . ?
C1 C2 C3 C4 2.8(4) . . . . ?
C1 C2 C3 C16 -179.0(3) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 C20 -179.4(3) . . . . ?
C5 C4 C3 C2 -3.3(4) . . . . ?
C5 C4 C3 C16 178.5(3) . . . . ?
C30 C29 C24 C25 -177.8(3) . . . . ?
C30 C29 C28 C27 179.1(3) . . . . ?
C29 C24 C25 C26 -1.4(4) . . . . ?
C29 C24 C25 C33 -179.6(4) . . . . ?
C29 C28 C27 C26 -1.3(4) . . . . ?
C10 C9 C20 C23 2.3(5) . . . . ?
C10 C9 C20 C21 -115.9(5) . . . . ?
C10 C9 C20 C22 120.7(5) . . . . ?
C10 C9 C20 C23A 68.2(9) . . . . ?
C10 C9 C20 C21A -64.2(9) . . . . ?
C10 C9 C20 C22A 179.4(9) . . . . ?
C36 C41 C40 C39 1.1(4) . . . . ?
C36 C41 C44 C42 -104.8(5) . . . . ?
C36 C41 C44 C43 132.3(5) . . . . ?
C36 C37 C45 C47 -119.9(4) . . . . ?
C36 C37 C45 C46 116.2(4) . . . . ?
C36 C37 C38 C39 1.4(4) . . . . ?
C40 C41 C44 C42 73.5(5) . . . . ?
C40 C41 C44 C43 -49.5(5) . . . . ?
C40 C39 C38 C37 1.6(5) . . . . ?
C2 C3 C16 C18 59.7(4) . . . . ?
C2 C3 C16 C17 -59.2(4) . . . . ?
C2 C3 C16 C19 -179.2(4) . . . . ?
C2 C3 C16 C17A -4.7(9) . . . . ?
C2 C3 C16 C19A -122.4(9) . . . . ?
C2 C3 C16 C18A 115.5(8) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C24 C25 C33 C34 106.1(5) . . . . ?
C24 C25 C33 C35 -131.6(5) . . . . ?
C4 C3 C16 C18 -122.1(4) . . . . ?
C4 C3 C16 C17 119.0(4) . . . . ?
C4 C3 C16 C19 -1.0(5) . . . . ?
C4 C3 C16 C17A 173.5(9) . . . . ?
C4 C3 C16 C19A 55.8(9) . . . . ?
C4 C3 C16 C18A -66.3(8) . . . . ?
C28 C27 C26 C25 2.5(5) . . . . ?
C8 C9 C20 C23 -179.4(5) . . . . ?
C8 C9 C20 C21 62.5(5) . . . . ?
C8 C9 C20 C22 -61.0(5) . . . . ?
C8 C9 C20 C23A -113.4(9) . . . . ?
C8 C9 C20 C21A 114.2(9) . . . . ?
C8 C9 C20 C22A -2.2(9) . . . . ?
C27 C26 C25 C33 177.1(4) . . . . ?
C26 C25 C33 C34 -72.0(5) . . . . ?
C26 C25 C33 C35 50.2(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 141 electrons were 
found in a volume of 675Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[C6H14], 2[C4H8O] per Formula Unit 
which account for 130 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 -0.076 -0.953 0.000 653.4 132.8 '1 hexane,2 THF'
2 0.448 0.673 0.484 10.8 3.9 ?
3 0.552 0.327 0.516 10.8 3.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C23 C20 1 1.5400 0.0100 -0.0087
C21 C20 1 1.5400 0.0100 0.0065
C18 C16 1 1.5400 0.0100 0.0043
C17 C16 1 1.5400 0.0100 -0.0011
C22 C20 1 1.5400 0.0100 0.0012
C23A C20 1 1.5400 0.0100 0.0043
C21A C20 1 1.5400 0.0100 -0.0007
C22A C20 1 1.5400 0.0100 -0.0074
C17A C16 1 1.5400 0.0100 -0.0004
C19A C16 1 1.5400 0.0100 0.0023
C18A C16 1 1.5400 0.0100 0.0033

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C16 C17A 0.001000 -0.000048 -0.000222 -0.001284
C16 C19A 0.001000 0.000807 0.000104 -0.002061
C16 C18A 0.001000 0.000424 -0.000073 -0.001668
C20 C23A 0.001000 0.000101 -0.000363 -0.000724
C20 C21A 0.001000 -0.000224 0.000647 -0.001472
C20 C22A 0.001000 -0.000341 0.000202 -0.000839
C23A C21A 0.002000 -0.001785 -0.012652 0.002662
C23A C22A 0.002000 0.003820 -0.000641 -0.001960
C21A C22A 0.002000 0.010783 0.003530 0.000528
C17A C19A 0.002000 -0.004488 0.007776 0.000401
C17A C18A 0.002000 -0.007338 -0.005317 -0.001114
C19A C18A 0.002000 -0.015589 0.001539 -0.001038

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C18 C17A 0.0100
C18 C18A 0.0100
C17 C17A 0.0100
C17 C19A 0.0100
C19 C19A 0.0100
C19 C18A 0.0100

####################################################################### 
# 
# 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_LGeK
_database_code_depnum_ccdc_archive 'CCDC 2121989'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.03.14 svn.rbb2c1857 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C59 H86 Ge K N3 O3'
_chemical_formula_sum            'C59 H86 Ge K N3 O3'
_chemical_formula_weight         997.070
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01370 0.00670 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
Ge -1.51870 0.69070 16.08160 6.37470 3.70680 3.68300 2.85090 0.25160 11.44680
54.76250 2.13130 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
K 0.37780 0.83100 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
N 0.02410 0.01340 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
O 0.03890 0.02410 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.0177(7)
_cell_length_b                   21.7711(13)
_cell_length_c                   24.2953(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.991(3)
_cell_angle_gamma                90
_cell_volume                     5819.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.962
_cell_measurement_theta_min      2.372
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1447 before and 0.0954 after correction.
The Ratio of minimum to maximum transmission is 0.7772.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             2143.530
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.9963
_diffrn_reflns_Laue_measured_fraction_max 0.9937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79713
_diffrn_reflns_point_group_measured_fraction_full 0.9963
_diffrn_reflns_point_group_measured_fraction_max 0.9937
_diffrn_reflns_theta_full        53.5942
_diffrn_reflns_theta_max         54.00
_diffrn_reflns_theta_min         3.63
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -11
_reflns_number_gt                8671
_reflns_number_total             10641
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.6107
_refine_diff_density_min         -0.5362
_refine_diff_density_rms         0.0747
_refine_ls_d_res_high            0.8290
_refine_ls_d_res_low             10.5970
_refine_ls_goodness_of_fit_ref   1.0263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    178
_refine_ls_number_parameters     755
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.0203
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+3.1388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1407
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C16 \\sim C3-C16a
 with sigma of 0.02
 C16-C19 \\sim C16a-C19a
 with sigma of 0.02
 C16-C17 \\sim C16a-C17a
 with sigma of 0.02
 C16-C18 \\sim C16a-C18a
 with sigma of 0.02
 C3-C19 \\sim C3-C19a
 with sigma of 0.04
 C3-C17 \\sim C3-C17a
 with sigma of 0.04
 C3-C18 \\sim C3-C18a
 with sigma of 0.04
 C19-C17 \\sim C19a-C17a
 with sigma of 0.04
 C19-C18 \\sim C19a-C18a
 with sigma of 0.04
 C17-C18 \\sim C17a-C18a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C16, C18, C19, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16a, C18a, C19a, C17a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1A, C48, C49A, C50A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C55A, C54A, C53A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H42a)=Sof(C43A)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(C44A)=Sof(H44d)=
 Sof(H44e)=Sof(H44f)=Sof(H42a)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(H44d)=
 Sof(H44e)=Sof(H44f)=1-FVAR(1)
 Sof(H42)=Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C43)=Sof(H43a)=Sof(H43b)=
 Sof(H43c)=Sof(H42)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(H43a)=Sof(H43b)=Sof(H43c)=
 FVAR(1)
 Sof(H48c)=Sof(H48d)=Sof(O1A)=Sof(C51A)=Sof(H51c)=Sof(H51d)=Sof(C50A)=
 Sof(H50c)=Sof(H50d)=Sof(C49A)=Sof(H49c)=Sof(H49d)=Sof(H48c)=Sof(H48d)=
 Sof(H51c)=Sof(H51d)=Sof(H50c)=Sof(H49c)=Sof(H48c)=Sof(H48d)=Sof(H51c)=
 Sof(H50c)=Sof(H49c)=Sof(H48c)=Sof(H48d)=Sof(H51c)=Sof(H51d)=Sof(H50c)=
 Sof(H50d)=Sof(H49c)=Sof(H49d)=1-FVAR(2)
 Sof(O1)=Sof(H48a)=Sof(H48b)=Sof(C49)=Sof(H49a)=Sof(H49b)=Sof(C50)=Sof(H50a)=
 Sof(H50b)=Sof(C51)=Sof(H51a)=Sof(H51b)=Sof(H48a)=Sof(H48b)=Sof(H49a)=Sof(H49b)=
 Sof(H50a)=Sof(H50b)=Sof(H51a)=Sof(H51b)=Sof(H48a)=Sof(H48b)=Sof(H49a)=
 Sof(H49b)=Sof(H50a)=Sof(H50b)=Sof(H51a)=Sof(H51b)=Sof(H48a)=Sof(H48b)=
 Sof(H49a)=Sof(H49b)=Sof(H50a)=Sof(H50b)=Sof(H51a)=Sof(H51b)=FVAR(2)
 Sof(C55A)=Sof(H55c)=Sof(H55d)=Sof(C54A)=Sof(H54c)=Sof(H54d)=Sof(C53A)=
 Sof(H53c)=Sof(H53d)=Sof(C52A)=Sof(H52c)=Sof(H52d)=Sof(H55c)=Sof(H54c)=
 Sof(H54d)=Sof(H53a)=Sof(H53b)=Sof(H52A)=Sof(H55c)=Sof(H55d)=Sof(H54c)=
 Sof(H54d)=Sof(H53c)=Sof(H53d)=Sof(H52c)=Sof(H52d)=1-FVAR(3)
 Sof(C55)=Sof(H55a)=Sof(H55b)=Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(C53)=Sof(H53a)=
 Sof(H53b)=Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(H55a)=Sof(H55b)=Sof(H52)=Sof(H53)=
 Sof(H54a)=Sof(H54b)=Sof(H55a)=Sof(H55b)=Sof(H52a)=Sof(H52b)=Sof(H53a)=
 Sof(H53b)=Sof(H54a)=Sof(H54b)=FVAR(3)
 Sof(C16a)=Sof(C19a)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C17a)=Sof(H17d)=
 Sof(H17e)=Sof(H17f)=Sof(C18a)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(H19d)=
 Sof(H19e)=Sof(H19f)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(H18d)=Sof(H18e)=
 Sof(H18f)=1-FVAR(4)
 Sof(C16)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C17)=Sof(H17a)=Sof(H17b)=
 Sof(H17c)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(H19a)=Sof(H19b)=Sof(H19c)=
 Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(4)
5.a Riding coordinates:
 C52A(H52c,H52d)
5.b Ternary CH refined with riding coordinates:
 C33(H33), C30(H30), C45(H45), C42(H42), C42(H42a)
5.c Secondary CH2 refined with riding coordinates:
 C56(H56a,H56b), C59(H59a,H59b), C57(H57a,H57b), C58(H58a,H58b), C55(H55a,
 H55b), C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b), C55A(H55c,H55d),
 C54A(H54c,H54d), C53A(H53c,H53d), C48(H48a,H48b), C48(H48c,H48d), C49(H49a,
 H49b), C50(H50a,H50b), C51(H51a,H51b), C51A(H51c,H51d), C50A(H50c,H50d),
 C49A(H49c,H49d)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C4(H4), C2(H2), C28(H28), C27(H27), C26(H26), C40(H40),
 C39(H39), C38(H38)
5.e Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c), C31(H31a,H31b,
 H31c), C34(H34a,H34b,H34c), C32(H32a,H32b,H32c), C15(H15a,H15b,H15c), C14(H14a,
 H14b,H14c), C47(H47a,H47b,H47c), C46(H46a,H46b,H46c), C22(H22a,H22b,H22c),
 C19(H19a,H19b,H19c), C44(H44a,H44b,H44c), C17(H17a,H17b,H17c), C43(H43a,H43b,
 H43c), C18(H18a,H18b,H18c), C43A(H43d,H43e,H43f), C44A(H44d,H44e,H44f),
 C19a(H19d,H19e,H19f), C17a(H17d,H17e,H17f), C18a(H18d,H18e,H18f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ge1 Ge 0.52133(3) 0.839805(12) 0.700676(11) 0.04085(11) Uani 1.000000 . . . .
K1 K 0.23254(5) 0.67765(3) 0.77434(2) 0.05008(16) Uani 1.000000 . . . .
N1 N 0.59282(18) 0.81488(8) 0.62735(7) 0.0360(4) Uani 1.000000 . . . .
N2 N 0.47238(17) 0.82353(9) 0.78451(8) 0.0369(4) Uani 1.000000 . . . .
N3 N 0.52795(17) 0.75272(9) 0.70731(7) 0.0358(4) Uani 1.000000 . . . .
C7 C 0.47408(19) 0.76338(11) 0.79943(9) 0.0348(5) Uani 1.000000 . . . .
O2 O 0.1372(2) 0.56961(11) 0.80408(9) 0.0724(6) Uani 1.000000 . U . .
C24 C 0.6236(2) 0.85857(10) 0.58689(9) 0.0370(5) Uani 1.000000 . . . .
O1 O 0.170(2) 0.6934(8) 0.6649(6) 0.071(3) Uani 0.63(3) . . P 1
C25 C 0.5379(2) 0.87275(11) 0.54338(9) 0.0408(5) Uani 1.000000 . . . .
C1 C 0.6088(2) 0.75300(10) 0.61976(9) 0.0358(5) Uani 1.000000 . . . .
C36 C 0.4446(2) 0.87020(10) 0.82291(9) 0.0373(5) Uani 1.000000 . . . .
C12 C 0.5040(2) 0.72296(10) 0.75588(9) 0.0355(5) Uani 1.000000 . . . .
C6 C 0.5719(2) 0.71781(10) 0.66486(9) 0.0356(5) Uani 1.000000 . . . .
C9 C 0.4584(2) 0.67378(11) 0.85920(10) 0.0416(5) Uani 1.000000 . . . .
C29 C 0.7335(2) 0.89112(10) 0.59357(10) 0.0412(5) Uani 1.000000 . . . .
O3 O 0.0030(2) 0.70562(13) 0.78055(10) 0.0866(8) Uani 1.000000 . . . .
C8 C 0.4504(2) 0.73714(11) 0.85060(10) 0.0391(5) Uani 1.000000 . . . .
C5 C 0.5821(2) 0.65415(11) 0.66576(10) 0.0420(6) Uani 1.000000 . . . .
C33 C 0.4210(2) 0.83721(11) 0.53546(11) 0.0465(6) Uani 1.000000 . . . .
C26 C 0.5634(3) 0.92141(12) 0.50831(11) 0.0493(6) Uani 1.000000 . . . .
C11 C 0.5124(2) 0.65988(11) 0.76328(10) 0.0409(5) Uani 1.000000 . . . .
C37 C 0.5363(2) 0.89481(11) 0.85929(10) 0.0441(6) Uani 1.000000 . . . .
C2 C 0.6540(2) 0.72290(11) 0.57449(10) 0.0429(6) Uani 1.000000 . . . .
C13 C 0.5429(3) 0.61702(11) 0.71549(11) 0.0505(7) Uani 1.000000 . . . .
C20 C 0.4348(2) 0.64834(13) 0.91671(11) 0.0504(6) Uani 1.000000 . . . .
C27 C 0.6695(3) 0.95444(11) 0.51533(12) 0.0535(7) Uani 1.000000 . . . .
C41 C 0.3270(2) 0.89516(11) 0.82166(11) 0.0460(6) Uani 1.000000 . . . .
C3 C 0.6621(3) 0.65863(11) 0.57365(11) 0.0492(6) Uani 1.000000 D . . .
C10 C 0.4891(2) 0.63604(11) 0.81566(10) 0.0443(6) Uani 1.000000 . . . .
C4 C 0.6261(3) 0.62575(11) 0.61940(11) 0.0502(6) Uani 1.000000 . . . .
C28 C 0.7541(3) 0.93938(11) 0.55694(11) 0.0500(7) Uani 1.000000 . . . .
C39 C 0.3934(3) 0.96986(12) 0.89011(12) 0.0596(8) Uani 1.000000 . . . .
C38 C 0.5076(3) 0.94444(13) 0.89246(11) 0.0542(7) Uani 1.000000 . . . .
C16 C 0.7060(10) 0.6238(5) 0.5240(5) 0.053(2) Uani 0.630(9) D U P 1
C30 C 0.8278(2) 0.87489(13) 0.63857(11) 0.0490(6) Uani 1.000000 . . . .
C45 C 0.6637(2) 0.86908(14) 0.86229(11) 0.0544(7) Uani 1.000000 . . . .
C35 C 0.3132(3) 0.87364(14) 0.55479(14) 0.0631(8) Uani 1.000000 . . . .
C40 C 0.3037(3) 0.94523(12) 0.85510(12) 0.0548(7) Uani 1.000000 . . . .
C21 C 0.3058(3) 0.66694(13) 0.93250(13) 0.0593(8) Uani 1.000000 . . . .
C48 C 0.2398(3) 0.73001(16) 0.63005(13) 0.0677(8) Uani 1.000000 . U . .
C23 C 0.4430(4) 0.57848(15) 0.91906(14) 0.0789(11) Uani 1.000000 . . . .
C31 C 0.9435(3) 0.84935(18) 0.61479(14) 0.0725(9) Uani 1.000000 . . . .
C34 C 0.3974(3) 0.81504(19) 0.47586(13) 0.0755(10) Uani 1.000000 . . . .
C42 C 0.2271(3) 0.86913(16) 0.78341(15) 0.0681(9) Uani 1.000000 . . . .
C32 C 0.8557(3) 0.92822(17) 0.67768(14) 0.0734(9) Uani 1.000000 . . . .
C15 C 0.4301(4) 0.57903(15) 0.69823(14) 0.0804(12) Uani 1.000000 . . . .
C14 C 0.6482(4) 0.57434(15) 0.73464(14) 0.0862(13) Uani 1.000000 . . . .
C56 C -0.0847(4) 0.7272(2) 0.73949(16) 0.0841(11) Uani 1.000000 . . . .
C47 C 0.7055(3) 0.8506(2) 0.92120(15) 0.0818(11) Uani 1.000000 . . . .
C46 C 0.7525(3) 0.91522(17) 0.83882(14) 0.0718(9) Uani 1.000000 . . . .
C55 C 0.0963(14) 0.5355(7) 0.8520(5) 0.073(3) Uani 0.63(3) . . P 1
C52 C 0.0459(12) 0.5512(7) 0.7585(5) 0.074(3) Uani 0.63(3) . . P 1
C22 C 0.5266(4) 0.6777(2) 0.95884(14) 0.0884(12) Uani 1.000000 . . . .
C49 C 0.2648(15) 0.6948(5) 0.5789(4) 0.082(3) Uani 0.63(3) . . P 1
C59 C -0.0526(3) 0.7025(2) 0.83297(16) 0.0907(13) Uani 1.000000 . . . .
C57 C -0.1800(3) 0.7568(2) 0.77073(17) 0.0946(13) Uani 1.000000 . . . .
C58 C -0.1778(3) 0.7191(2) 0.82377(18) 0.0995(14) Uani 1.000000 . . . .
C53 C -0.0359(7) 0.5118(4) 0.7753(6) 0.070(3) Uani 0.63(3) . . P 1
C19 C 0.8074(7) 0.5765(3) 0.5433(2) 0.076(2) Uani 0.630(9) D U P 1
C54 C -0.0340(11) 0.5183(4) 0.8370(7) 0.077(3) Uani 0.63(3) . . P 1
C44 C 0.2108(5) 0.9103(2) 0.7302(2) 0.0619(17) Uani 0.703(14) . . P 1
C50 C 0.154(3) 0.6468(12) 0.5762(8) 0.172(10) Uani 0.63(3) . . P 1
C17 C 0.7639(7) 0.6652(2) 0.4825(3) 0.073(2) Uani 0.630(9) D U P 1
C51 C 0.0898(10) 0.6586(6) 0.6280(4) 0.079(3) Uani 0.63(3) . . P 1
C43 C 0.1065(5) 0.8642(4) 0.8095(3) 0.087(2) Uani 0.703(14) . . P 1
C18 C 0.5979(8) 0.5901(4) 0.4947(3) 0.102(3) Uani 0.630(9) D U P 1
C43A C 0.1411(14) 0.8236(9) 0.8298(9) 0.100(7) Uani 0.297(14) . . P 2
C44A C 0.139(2) 0.9067(11) 0.7566(12) 0.146(11) Uani 0.297(14) . . P 2
O1A O 0.193(4) 0.6835(13) 0.6670(12) 0.073(8) Uani 0.37(3) . U P 2
C51A C 0.133(3) 0.6356(13) 0.6365(8) 0.117(8) Uani 0.37(3) . U P 2
C50A C 0.184(5) 0.6453(16) 0.5792(12) 0.134(12) Uani 0.37(3) . U P 2
C49A C 0.214(3) 0.7041(14) 0.5716(8) 0.103(8) Uani 0.37(3) . U P 2
C55A C 0.130(2) 0.5289(13) 0.8485(10) 0.085(6) Uani 0.37(3) . U P 2
C54A C 0.005(2) 0.5175(10) 0.8537(8) 0.073(4) Uani 0.37(3) . U P 2
C53A C -0.0529(17) 0.5231(9) 0.7977(8) 0.074(4) Uani 0.37(3) . U P 2
C52A C 0.077(3) 0.5473(14) 0.7625(10) 0.082(6) Uani 0.37(3) . U P 2
C16a C 0.708(2) 0.6274(11) 0.5209(10) 0.085(5) Uani 0.370(9) D U P 2
C19a C 0.7028(16) 0.5567(4) 0.5258(5) 0.098(5) Uani 0.370(9) D U P 2
C17a C 0.8347(16) 0.6522(7) 0.5116(7) 0.114(5) Uani 0.370(9) D U P 2
C18a C 0.6127(16) 0.6425(6) 0.4714(4) 0.119(5) Uani 0.370(9) D U P 2
H10 H 0.4945(2) 0.59296(11) 0.82147(10) 0.0532(7) Uiso 1.000000 R . . .
H8 H 0.4284(2) 0.76301(11) 0.87996(10) 0.0469(6) Uiso 1.000000 R . . .
H4 H 0.6318(3) 0.58222(11) 0.61889(11) 0.0603(8) Uiso 1.000000 R . . .
H2 H 0.6795(2) 0.74607(11) 0.54403(10) 0.0514(7) Uiso 1.000000 R . . .
H28 H 0.8276(3) 0.96210(11) 0.56089(11) 0.0599(8) Uiso 1.000000 R . . .
H27 H 0.6845(3) 0.98777(11) 0.49139(12) 0.0642(9) Uiso 1.000000 R . . .
H26 H 0.5064(3) 0.93187(12) 0.47912(11) 0.0592(8) Uiso 1.000000 R . . .
H40 H 0.2247(3) 0.96274(12) 0.85376(12) 0.0658(8) Uiso 1.000000 R . . .
H39 H 0.3763(3) 1.00424(12) 0.91250(12) 0.0715(10) Uiso 1.000000 R . . .
H38 H 0.5685(3) 0.96106(13) 0.91727(11) 0.0650(8) Uiso 1.000000 R . . .
H33 H 0.4291(2) 0.79979(11) 0.55924(11) 0.0558(7) Uiso 1.000000 R . . .
H30 H 0.7926(2) 0.84128(13) 0.66084(11) 0.0588(7) Uiso 1.000000 R . . .
H45 H 0.6638(2) 0.83133(14) 0.83883(11) 0.0653(8) Uiso 1.000000 R . . .
H35a H 0.3297(9) 0.8866(9) 0.5931(3) 0.0947(12) Uiso 1.000000 GR . . .
H35b H 0.3003(13) 0.9100(6) 0.5314(6) 0.0947(12) Uiso 1.000000 GR . . .
H35c H 0.2402(5) 0.8479(4) 0.5523(9) 0.0947(12) Uiso 1.000000 GR . . .
H21a H 0.2454(3) 0.6473(8) 0.9072(6) 0.0889(12) Uiso 1.000000 GR . . .
H21b H 0.2932(8) 0.6537(9) 0.9703(3) 0.0889(12) Uiso 1.000000 GR . . .
H21c H 0.2971(7) 0.71166(16) 0.9300(9) 0.0889(12) Uiso 1.000000 GR . . .
H23a H 0.425(3) 0.56434(17) 0.9560(4) 0.1183(17) Uiso 1.000000 GR . . .
H23b H 0.3841(18) 0.56068(15) 0.8919(8) 0.1183(17) Uiso 1.000000 GR . . .
H23c H 0.5252(8) 0.56550(16) 0.9107(11) 0.1183(17) Uiso 1.000000 GR . . .
H31a H 0.9821(13) 0.8814(4) 0.5934(9) 0.1088(14) Uiso 1.000000 GR . . .
H31b H 0.9998(10) 0.8359(11) 0.64496(15) 0.1088(14) Uiso 1.000000 GR . . .
H31c H 0.9227(4) 0.8143(8) 0.5908(9) 0.1088(14) Uiso 1.000000 GR . . .
H34a H 0.381(2) 0.8505(2) 0.4518(2) 0.1132(14) Uiso 1.000000 GR . . .
H34b H 0.4692(10) 0.7932(11) 0.4639(4) 0.1132(14) Uiso 1.000000 GR . . .
H34c H 0.3272(15) 0.7873(10) 0.4739(2) 0.1132(14) Uiso 1.000000 GR . . .
H42 H 0.2520(3) 0.82706(16) 0.77192(15) 0.0817(10) Uiso 0.703(14) R . P 1
H42a H 0.2636(3) 0.84155(16) 0.75580(15) 0.0817(10) Uiso 0.297(14) R . P 2
H32a H 0.9124(19) 0.9146(4) 0.7076(6) 0.1101(14) Uiso 1.000000 GR . . .
H32b H 0.892(2) 0.9619(5) 0.6575(3) 0.1101(14) Uiso 1.000000 GR . . .
H32c H 0.7803(4) 0.9425(8) 0.6931(8) 0.1101(14) Uiso 1.000000 GR . . .
H15a H 0.3655(9) 0.6064(2) 0.6837(11) 0.1206(17) Uiso 1.000000 GR . . .
H15b H 0.4506(7) 0.5495(9) 0.6697(8) 0.1206(17) Uiso 1.000000 GR . . .
H15c H 0.4020(16) 0.5568(10) 0.7303(3) 0.1206(17) Uiso 1.000000 GR . . .
H14a H 0.6666(18) 0.5463(9) 0.7047(4) 0.129(2) Uiso 1.000000 GR . . .
H14b H 0.7203(9) 0.59903(17) 0.7448(11) 0.129(2) Uiso 1.000000 GR . . .
H14c H 0.6248(11) 0.5506(10) 0.7667(8) 0.129(2) Uiso 1.000000 GR . . .
H56a H -0.1187(4) 0.6926(2) 0.71717(16) 0.1009(13) Uiso 1.000000 R . . .
H56b H -0.0475(4) 0.7571(2) 0.71467(16) 0.1009(13) Uiso 1.000000 R . . .
H47a H 0.7862(12) 0.8316(12) 0.9210(2) 0.1227(16) Uiso 1.000000 GR . . .
H47b H 0.709(3) 0.8871(3) 0.9448(3) 0.1227(16) Uiso 1.000000 GR . . .
H47c H 0.6477(15) 0.8211(10) 0.9355(5) 0.1227(16) Uiso 1.000000 GR . . .
H46a H 0.7509(18) 0.9535(4) 0.8600(7) 0.1076(13) Uiso 1.000000 GR . . .
H46b H 0.8349(5) 0.8980(5) 0.8414(10) 0.1076(13) Uiso 1.000000 GR . . .
H46c H 0.7286(14) 0.9236(9) 0.8001(3) 0.1076(13) Uiso 1.000000 GR . . .
H22a H 0.5194(19) 0.7225(2) 0.9569(9) 0.1326(19) Uiso 1.000000 GR . . .
H22b H 0.5096(18) 0.6637(12) 0.99600(19) 0.1326(19) Uiso 1.000000 GR . . .
H22c H 0.6092(4) 0.6655(11) 0.9504(8) 0.1326(19) Uiso 1.000000 GR . . .
H59a H -0.0458(3) 0.6604(2) 0.84818(16) 0.1089(16) Uiso 1.000000 R . . .
H59b H -0.0116(3) 0.7312(2) 0.85955(16) 0.1089(16) Uiso 1.000000 R . . .
H57a H -0.1604(3) 0.8004(2) 0.77842(17) 0.1135(16) Uiso 1.000000 R . . .
H57b H -0.2603(3) 0.7542(2) 0.75056(17) 0.1135(16) Uiso 1.000000 R . . .
H58a H -0.2297(3) 0.6822(2) 0.81920(18) 0.1194(17) Uiso 1.000000 R . . .
H58b H -0.2061(3) 0.7439(2) 0.85478(18) 0.1194(17) Uiso 1.000000 R . . .
H19a H 0.874(2) 0.5982(4) 0.5634(16) 0.114(3) Uiso 0.630(9) GR . P 1
H19b H 0.7729(12) 0.5459(12) 0.5676(15) 0.114(3) Uiso 0.630(9) GR . P 1
H19c H 0.839(3) 0.5559(15) 0.5111(3) 0.114(3) Uiso 0.630(9) GR . P 1
H44a H 0.186(3) 0.9518(5) 0.7406(2) 0.093(2) Uiso 0.703(14) GR . P 1
H44b H 0.2878(10) 0.9122(13) 0.7118(8) 0.093(2) Uiso 0.703(14) GR . P 1
H44c H 0.148(2) 0.8924(9) 0.7050(6) 0.093(2) Uiso 0.703(14) GR . P 1
H17a H 0.7036(13) 0.6947(13) 0.4677(13) 0.109(3) Uiso 0.630(9) GR . P 1
H17b H 0.832(3) 0.6874(15) 0.5007(5) 0.109(3) Uiso 0.630(9) GR . P 1
H17c H 0.793(4) 0.6403(3) 0.4524(9) 0.109(3) Uiso 0.630(9) GR . P 1
H43a H 0.1157(11) 0.839(2) 0.8429(12) 0.130(4) Uiso 0.703(14) GR . P 1
H43b H 0.078(2) 0.9053(5) 0.8192(19) 0.130(4) Uiso 0.703(14) GR . P 1
H43c H 0.0470(13) 0.845(2) 0.7834(8) 0.130(4) Uiso 0.703(14) GR . P 1
H18a H 0.565(4) 0.560(2) 0.5200(9) 0.153(4) Uiso 0.630(9) GR . P 1
H18b H 0.535(2) 0.6200(5) 0.484(2) 0.153(4) Uiso 0.630(9) GR . P 1
H18c H 0.6254(13) 0.569(2) 0.4621(15) 0.153(4) Uiso 0.630(9) GR . P 1
H43d H 0.195(3) 0.794(4) 0.849(4) 0.149(11) Uiso 0.297(14) GR . P 2
H43e H 0.106(9) 0.8506(11) 0.857(3) 0.149(11) Uiso 0.297(14) GR . P 2
H43f H 0.076(7) 0.802(4) 0.8088(11) 0.149(11) Uiso 0.297(14) GR . P 2
H44d H 0.096(12) 0.930(7) 0.7841(13) 0.219(17) Uiso 0.297(14) GR . P 2
H44e H 0.178(3) 0.935(6) 0.732(6) 0.219(17) Uiso 0.297(14) GR . P 2
H44f H 0.081(10) 0.8811(13) 0.735(6) 0.219(17) Uiso 0.297(14) GR . P 2
H19d H 0.765(6) 0.5428(6) 0.553(3) 0.147(7) Uiso 0.370(9) GR . P 2
H19e H 0.622(3) 0.5444(5) 0.537(4) 0.147(7) Uiso 0.370(9) GR . P 2
H19f H 0.718(9) 0.5382(5) 0.4900(11) 0.147(7) Uiso 0.370(9) GR . P 2
H17d H 0.832(2) 0.6970(8) 0.509(5) 0.170(7) Uiso 0.370(9) GR . P 2
H17e H 0.890(3) 0.640(4) 0.543(2) 0.170(7) Uiso 0.370(9) GR . P 2
H17f H 0.864(5) 0.635(4) 0.477(3) 0.170(7) Uiso 0.370(9) GR . P 2
H18d H 0.534(3) 0.625(5) 0.479(2) 0.179(8) Uiso 0.370(9) GR . P 2
H18e H 0.605(8) 0.6871(6) 0.467(3) 0.179(8) Uiso 0.370(9) GR . P 2
H18f H 0.641(6) 0.625(5) 0.4373(10) 0.179(8) Uiso 0.370(9) GR . P 2
H55a H 0.1465(14) 0.4983(7) 0.8588(5) 0.088(4) Uiso 0.63(3) R . P 1
H55b H 0.1015(14) 0.5615(7) 0.8854(5) 0.088(4) Uiso 0.63(3) R . P 1
H52a H 0.0039(12) 0.5884(7) 0.7439(5) 0.089(3) Uiso 0.63(3) R . P 1
H52b H 0.0894(12) 0.5324(7) 0.7281(5) 0.089(3) Uiso 0.63(3) R . P 1
H53a H -0.1175(7) 0.5217(4) 0.7587(6) 0.084(3) Uiso 0.63(3) R . P 1
H53b H -0.0146(7) 0.4693(4) 0.7649(6) 0.084(3) Uiso 0.63(3) R . P 1
H54a H -0.0561(11) 0.4792(4) 0.8547(7) 0.092(4) Uiso 0.63(3) R . P 1
H54b H -0.0905(11) 0.5509(4) 0.8480(7) 0.092(4) Uiso 0.63(3) R . P 1
H55c H 0.167(2) 0.5474(13) 0.8827(10) 0.101(8) Uiso 0.37(3) R . P 2
H55d H 0.174(2) 0.4902(13) 0.8411(10) 0.101(8) Uiso 0.37(3) R . P 2
H54c H -0.008(2) 0.4757(10) 0.8685(8) 0.088(5) Uiso 0.37(3) R . P 2
H54d H -0.030(2) 0.5478(10) 0.8788(8) 0.088(5) Uiso 0.37(3) R . P 2
H53c H -0.0853(17) 0.4834(9) 0.7837(8) 0.089(5) Uiso 0.37(3) R . P 2
H53d H -0.1183(17) 0.5544(9) 0.7960(8) 0.089(5) Uiso 0.37(3) R . P 2
H48a H 0.1948(3) 0.76813(16) 0.62011(13) 0.0813(10) Uiso 0.63(3) R . P 1
H48b H 0.3175(3) 0.74159(16) 0.64965(13) 0.0813(10) Uiso 0.63(3) R . P 1
H48c H 0.1973(3) 0.76962(16) 0.63448(13) 0.0813(10) Uiso 0.37(3) R . P 2
H48d H 0.3281(3) 0.73640(16) 0.63762(13) 0.0813(10) Uiso 0.37(3) R . P 2
H49a H 0.2625(15) 0.7218(5) 0.5460(4) 0.099(4) Uiso 0.63(3) R . P 1
H49b H 0.3443(15) 0.6736(5) 0.5824(4) 0.099(4) Uiso 0.63(3) R . P 1
H50a H 0.100(3) 0.6541(12) 0.5432(8) 0.206(12) Uiso 0.63(3) R . P 1
H50b H 0.185(3) 0.6041(12) 0.5753(8) 0.206(12) Uiso 0.63(3) R . P 1
H51a H 0.0682(10) 0.6193(6) 0.6454(4) 0.095(4) Uiso 0.63(3) R . P 1
H51b H 0.0141(10) 0.6820(6) 0.6195(4) 0.095(4) Uiso 0.63(3) R . P 1
H51c H 0.154(3) 0.5946(13) 0.6517(8) 0.140(10) Uiso 0.37(3) R . P 2
H51d H 0.044(3) 0.6409(13) 0.6352(8) 0.140(10) Uiso 0.37(3) R . P 2
H50c H 0.257(5) 0.6192(16) 0.5759(12) 0.161(14) Uiso 0.37(3) R . P 2
H50d H 0.123(5) 0.6326(16) 0.5503(12) 0.161(14) Uiso 0.37(3) R . P 2
H49c H 0.287(3) 0.7073(14) 0.5497(8) 0.124(9) Uiso 0.37(3) R . P 2
H49d H 0.146(3) 0.7265(14) 0.5523(8) 0.124(9) Uiso 0.37(3) R . P 2
H52c H 0.119(3) 0.5118(14) 0.7468(10) 0.098(7) Uiso 0.37(3) R . P 2
H52d H 0.057(3) 0.5776(14) 0.7330(10) 0.098(7) Uiso 0.37(3) R . P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 2.0578(18) . ?
Ge1 N2 2.1633(18) . ?
Ge1 N3 1.9039(19) . ?
K1 C7 3.281(2) . y
K1 O2 2.690(2) . y
K1 O1 2.734(14) . y
K1 C12 3.203(2) . y
K1 C9 3.149(3) . y
K1 O3 2.614(2) . y
K1 C8 3.226(2) . y
K1 C11 3.133(2) . y
K1 C10 3.086(3) . y
K1 O1A 2.62(3) . y
K1 C52A 3.32(3) . y
N1 C24 1.422(3) . ?
N1 C1 1.372(3) . ?
N2 C7 1.359(3) . ?
N2 C36 1.423(3) . ?
N3 C12 1.384(3) . ?
N3 C6 1.388(3) . ?
C7 C12 1.428(3) . ?
C7 C8 1.405(3) . ?
O2 C55 1.471(11) . ?
O2 C52 1.511(12) . ?
O2 C55A 1.40(2) . ?
O2 C52A 1.28(3) . ?
C24 C25 1.414(3) . ?
C24 C29 1.405(3) . ?
O1 C48 1.42(2) . ?
O1 C51 1.440(18) . ?
C25 C33 1.507(4) . ?
C25 C26 1.397(3) . ?
C1 C6 1.414(3) . ?
C1 C2 1.394(3) . ?
C36 C37 1.413(3) . ?
C36 C41 1.403(3) . ?
C12 C11 1.388(3) . ?
C6 C5 1.391(3) . ?
C9 C8 1.397(3) . ?
C9 C20 1.538(3) . ?
C9 C10 1.395(4) . ?
C29 C28 1.403(3) . ?
C29 C30 1.510(4) . ?
O3 C56 1.431(4) . ?
O3 C59 1.443(4) . ?
C8 H8 0.9500 . ?
C5 C13 1.534(3) . ?
C5 C4 1.393(3) . ?
C33 C35 1.522(4) . ?
C33 C34 1.536(4) . ?
C33 H33 1.0000 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C11 C13 1.540(3) . ?
C11 C10 1.410(3) . ?
C37 C38 1.394(4) . ?
C37 C45 1.510(4) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C13 C15 1.534(4) . ?
C13 C14 1.539(4) . ?
C20 C21 1.545(4) . ?
C20 C23 1.525(4) . ?
C20 C22 1.540(5) . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C41 C40 1.391(4) . ?
C41 C42 1.514(4) . ?
C3 C4 1.397(3) . ?
C3 C16 1.525(13) . ?
C3 C16a 1.56(2) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C28 H28 0.9500 . ?
C39 C38 1.373(4) . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C16 C19 1.573(13) . ?
C16 C17 1.516(11) . ?
C16 C18 1.540(13) . ?
C30 C31 1.532(4) . ?
C30 C32 1.521(4) . ?
C30 H30 1.0000 . ?
C45 C47 1.535(4) . ?
C45 C46 1.533(4) . ?
C45 H45 1.0000 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C40 H40 0.9500 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C48 C49 1.498(10) . ?
C48 O1A 1.46(3) . ?
C48 C49A 1.540(18) . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 H48c 0.9900 . ?
C48 H48d 0.9900 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C42 C44 1.576(6) . ?
C42 C43 1.506(6) . ?
C42 C43A 1.81(2) . ?
C42 C44A 1.405(17) . ?
C42 H42 1.0000 . ?
C42 H42a 1.0000 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C56 C57 1.476(5) . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C55 C54 1.509(14) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C52 C53 1.325(18) . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C49 C50 1.60(2) . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
C59 C58 1.432(5) . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C57 C58 1.527(5) . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C53 C54 1.503(12) . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C50 C51 1.50(2) . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C51 H51a 0.9900 . ?
C51 H51b 0.9900 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C43A H43d 0.9800 . ?
C43A H43e 0.9800 . ?
C43A H43f 0.9800 . ?
C44A H44d 0.9800 . ?
C44A H44e 0.9800 . ?
C44A H44f 0.9800 . ?
O1A C51A 1.42(3) . ?
C51A C50A 1.54(3) . ?
C51A H51c 0.9900 . ?
C51A H51d 0.9900 . ?
C50A C49A 1.34(4) . ?
C50A H50c 0.9900 . ?
C50A H50d 0.9900 . ?
C49A H49c 0.9900 . ?
C49A H49d 0.9900 . ?
C55A C54A 1.42(3) . ?
C55A H55c 0.9900 . ?
C55A H55d 0.9900 . ?
C54A C53A 1.48(2) . ?
C54A H54c 0.9900 . ?
C54A H54d 0.9900 . ?
C53A C52A 1.78(3) . ?
C53A H53c 0.9900 . ?
C53A H53d 0.9900 . ?
C52A H52c 0.9900 . ?
C52A H52d 0.9900 . ?
C16a C19a 1.55(2) . ?
C16a C17a 1.52(3) . ?
C16a C18a 1.59(3) . ?
C19a H19d 0.9800 . ?
C19a H19e 0.9800 . ?
C19a H19f 0.9800 . ?
C17a H17d 0.9800 . ?
C17a H17e 0.9800 . ?
C17a H17f 0.9800 . ?
C18a H18d 0.9800 . ?
C18a H18e 0.9800 . ?
C18a H18f 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 N1 153.81(7) . . ?
N3 Ge1 N1 78.23(7) . . ?
N3 Ge1 N2 76.56(7) . . ?
O2 K1 C7 140.50(7) . . y
O1 K1 C7 105.7(5) . . y
O1 K1 O2 106.8(4) . . y
C12 K1 C7 25.40(5) . . y
C12 K1 O2 133.42(7) . . y
C12 K1 O1 90.8(5) . . y
C9 K1 C7 44.61(6) . . y
C9 K1 O2 96.14(7) . . y
C9 K1 O1 142.2(5) . . y
C9 K1 C12 52.28(6) . . y
O3 K1 C7 129.39(8) . . y
O3 K1 O2 78.21(8) . . y
O3 K1 O1 80.3(6) . . y
O3 K1 C12 148.20(8) . . y
O3 K1 C9 134.63(8) . . y
C8 K1 C7 24.92(5) . . y
C8 K1 O2 119.07(7) . . y
C8 K1 O1 130.6(5) . . y
C8 K1 C12 44.33(6) . . y
C8 K1 C9 25.29(6) . . y
C8 K1 O3 124.51(8) . . y
C11 K1 C7 45.08(6) . . y
C11 K1 O2 108.35(7) . . y
C11 K1 O1 97.5(6) . . y
C11 K1 C12 25.27(6) . . y
C11 K1 C9 45.99(6) . . y
C11 K1 O3 173.44(8) . . y
C11 K1 C8 52.62(6) . . y
C10 K1 C7 52.14(6) . . y
C10 K1 O2 91.13(7) . . y
C10 K1 O1 122.2(6) . . y
C10 K1 C12 44.75(6) . . y
C10 K1 C9 25.84(7) . . y
C10 K1 O3 157.28(7) . . y
C10 K1 C8 44.73(7) . . y
C10 K1 C11 26.20(6) . . y
O1A K1 C7 104.3(8) . . y
O1A K1 O2 105.3(6) . . y
O1A K1 O1 6.8(13) . . y
O1A K1 C12 87.2(9) . . y
O1A K1 C9 137.3(10) . . y
O1A K1 O3 86.4(10) . . y
O1A K1 C8 129.0(8) . . y
O1A K1 C11 91.8(10) . . y
O1A K1 C10 115.9(10) . . y
C52A K1 C7 155.8(5) . . y
C52A K1 O2 21.4(4) . . y
C52A K1 O1 85.4(6) . . y
C52A K1 C12 137.1(5) . . y
C52A K1 C9 114.9(5) . . y
C52A K1 O3 73.0(5) . . y
C52A K1 C8 139.3(4) . . y
C52A K1 C11 113.2(5) . . y
C52A K1 C10 103.7(5) . . y
C52A K1 O1A 84.2(8) . . y
C24 N1 Ge1 122.55(14) . . ?
C1 N1 Ge1 115.65(14) . . ?
C1 N1 C24 121.80(18) . . ?
C7 N2 Ge1 114.10(14) . . ?
C36 N2 Ge1 124.95(14) . . ?
C36 N2 C7 120.91(18) . . ?
C12 N3 Ge1 122.03(14) . . ?
C6 N3 Ge1 119.70(14) . . ?
C6 N3 C12 117.82(19) . . ?
N2 C7 K1 119.93(14) . . ?
C12 C7 K1 74.23(12) . . ?
C12 C7 N2 113.39(19) . . ?
C8 C7 K1 75.32(13) . . ?
C8 C7 N2 128.8(2) . . ?
C8 C7 C12 117.8(2) . . ?
C55 O2 K1 142.6(6) . . ?
C52 O2 K1 106.8(5) . . ?
C52 O2 C55 103.0(8) . . ?
C55A O2 K1 142.9(12) . . ?
C55A O2 C55 16.3(13) . . ?
C55A O2 C52 109.6(13) . . ?
C52A O2 K1 108.4(11) . . ?
C52A O2 C55 105.3(12) . . ?
C52A O2 C52 11.3(17) . . ?
C52A O2 C55A 108.7(16) . . ?
C25 C24 N1 119.3(2) . . ?
C29 C24 N1 119.5(2) . . ?
C29 C24 C25 120.9(2) . . ?
C48 O1 K1 122.3(12) . . ?
C51 O1 K1 130.9(10) . . ?
C51 O1 C48 105.0(10) . . ?
C33 C25 C24 121.1(2) . . ?
C26 C25 C24 118.3(2) . . ?
C26 C25 C33 120.6(2) . . ?
C6 C1 N1 112.55(19) . . ?
C2 C1 N1 128.4(2) . . ?
C2 C1 C6 119.1(2) . . ?
C37 C36 N2 120.6(2) . . ?
C41 C36 N2 119.5(2) . . ?
C41 C36 C37 119.7(2) . . ?
N3 C12 K1 118.99(14) . . ?
C7 C12 K1 80.37(12) . . ?
C7 C12 N3 113.89(19) . . ?
C11 C12 K1 74.54(13) . . ?
C11 C12 N3 124.0(2) . . ?
C11 C12 C7 122.0(2) . . ?
C1 C6 N3 113.87(19) . . ?
C5 C6 N3 124.4(2) . . ?
C5 C6 C1 121.7(2) . . ?
C8 C9 K1 80.45(14) . . ?
C20 C9 K1 116.07(16) . . ?
C20 C9 C8 118.6(2) . . ?
C10 C9 K1 74.57(15) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 C20 122.4(2) . . ?
C28 C29 C24 118.1(2) . . ?
C30 C29 C24 121.4(2) . . ?
C30 C29 C28 120.4(2) . . ?
C56 O3 K1 131.0(2) . . ?
C59 O3 K1 119.8(2) . . ?
C59 O3 C56 109.2(3) . . ?
C7 C8 K1 79.76(14) . . ?
C9 C8 K1 74.26(14) . . ?
C9 C8 C7 121.4(2) . . ?
H8 C8 K1 117.29(4) . . ?
H8 C8 C7 119.32(14) . . ?
H8 C8 C9 119.32(13) . . ?
C13 C5 C6 120.8(2) . . ?
C4 C5 C6 117.4(2) . . ?
C4 C5 C13 121.8(2) . . ?
C35 C33 C25 111.6(2) . . ?
C34 C33 C25 112.5(2) . . ?
C34 C33 C35 111.0(3) . . ?
H33 C33 C25 107.12(13) . . ?
H33 C33 C35 107.12(15) . . ?
H33 C33 C34 107.12(18) . . ?
C27 C26 C25 121.1(3) . . ?
H26 C26 C25 119.43(17) . . ?
H26 C26 C27 119.43(16) . . ?
C12 C11 K1 80.19(13) . . ?
C13 C11 K1 113.21(17) . . ?
C13 C11 C12 121.2(2) . . ?
C10 C11 K1 75.03(13) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C13 121.0(2) . . ?
C38 C37 C36 118.7(2) . . ?
C45 C37 C36 121.5(2) . . ?
C45 C37 C38 119.9(2) . . ?
C3 C2 C1 120.4(2) . . ?
H2 C2 C1 119.80(13) . . ?
H2 C2 C3 119.80(14) . . ?
C11 C13 C5 110.85(19) . . ?
C15 C13 C5 109.0(2) . . ?
C15 C13 C11 109.1(2) . . ?
C14 C13 C5 108.5(2) . . ?
C14 C13 C11 109.2(3) . . ?
C14 C13 C15 110.2(3) . . ?
C21 C20 C9 109.4(2) . . ?
C23 C20 C9 112.4(2) . . ?
C23 C20 C21 107.8(2) . . ?
C22 C20 C9 108.6(2) . . ?
C22 C20 C21 107.9(3) . . ?
C22 C20 C23 110.7(3) . . ?
C28 C27 C26 120.3(2) . . ?
H27 C27 C26 119.86(16) . . ?
H27 C27 C28 119.86(15) . . ?
C40 C41 C36 119.3(3) . . ?
C42 C41 C36 120.6(2) . . ?
C42 C41 C40 120.1(2) . . ?
C4 C3 C2 118.6(2) . . ?
C16 C3 C2 122.1(4) . . ?
C16 C3 C4 119.3(4) . . ?
C16a C3 C2 118.1(9) . . ?
C16a C3 C4 123.3(9) . . ?
C16a C3 C16 4.0(12) . . ?
C9 C10 K1 79.60(14) . . ?
C11 C10 K1 78.77(14) . . ?
C11 C10 C9 122.0(2) . . ?
H10 C10 K1 112.78(5) . . ?
H10 C10 C9 118.98(14) . . ?
H10 C10 C11 118.98(14) . . ?
C3 C4 C5 122.8(2) . . ?
H4 C4 C5 118.62(14) . . ?
H4 C4 C3 118.62(14) . . ?
C27 C28 C29 121.2(2) . . ?
H28 C28 C29 119.41(16) . . ?
H28 C28 C27 119.41(15) . . ?
C40 C39 C38 119.6(2) . . ?
H39 C39 C38 120.18(16) . . ?
H39 C39 C40 120.18(16) . . ?
C39 C38 C37 121.5(3) . . ?
H38 C38 C37 119.23(17) . . ?
H38 C38 C39 119.23(17) . . ?
C19 C16 C3 109.8(8) . . ?
C17 C16 C3 113.0(7) . . ?
C17 C16 C19 105.7(8) . . ?
C18 C16 C3 109.4(7) . . ?
C18 C16 C19 110.3(8) . . ?
C18 C16 C17 108.6(8) . . ?
C31 C30 C29 111.5(2) . . ?
C32 C30 C29 112.5(2) . . ?
C32 C30 C31 111.6(3) . . ?
H30 C30 C29 106.97(13) . . ?
H30 C30 C31 106.97(18) . . ?
H30 C30 C32 106.97(18) . . ?
C47 C45 C37 112.1(2) . . ?
C46 C45 C37 110.4(3) . . ?
C46 C45 C47 110.6(3) . . ?
H45 C45 C37 107.84(15) . . ?
H45 C45 C47 107.8(2) . . ?
H45 C45 C46 107.84(18) . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
C39 C40 C41 121.1(3) . . ?
H40 C40 C41 119.43(17) . . ?
H40 C40 C39 119.43(16) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C49 C48 O1 109.6(10) . . ?
O1A C48 O1 13(2) . . ?
O1A C48 C49 103.9(13) . . ?
C49A C48 O1 105.3(11) . . ?
C49A C48 C49 23.2(13) . . ?
C49A C48 O1A 104.9(16) . . ?
H48a C48 O1 109.7(9) . . ?
H48a C48 C49 109.7(6) . . ?
H48a C48 O1A 123.0(17) . . ?
H48a C48 C49A 91.0(14) . . ?
H48b C48 O1 109.7(8) . . ?
H48b C48 C49 109.7(6) . . ?
H48b C48 O1A 101.7(15) . . ?
H48b C48 C49A 130.5(13) . . ?
H48b C48 H48a 108.2 . . ?
H48c C48 O1 98.7(9) . . ?
H48c C48 C49 130.1(6) . . ?
H48c C48 O1A 110.8(16) . . ?
H48c C48 C49A 110.8(15) . . ?
H48c C48 H48a 20.4 . . ?
H48c C48 H48b 97.3 . . ?
H48d C48 O1 121.7(9) . . ?
H48d C48 C49 90.3(6) . . ?
H48d C48 O1A 110.8(16) . . ?
H48d C48 C49A 110.8(13) . . ?
H48d C48 H48a 113.7 . . ?
H48d C48 H48b 19.8 . . ?
H48d C48 H48c 108.8 . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
C44 C42 C41 109.8(3) . . ?
C43 C42 C41 113.5(4) . . ?
C43 C42 C44 108.7(4) . . ?
C43A C42 C41 102.2(6) . . ?
C43A C42 C44 141.6(6) . . ?
C43A C42 C43 36.3(5) . . ?
C44A C42 C41 122.0(10) . . ?
C44A C42 C44 40.7(13) . . ?
C44A C42 C43 68.4(13) . . ?
C44A C42 C43A 103.6(13) . . ?
H42 C42 C41 108.23(15) . . ?
H42 C42 C44 108.2(2) . . ?
H42 C42 C43 108.2(4) . . ?
H42 C42 C43A 80.3(5) . . ?
H42 C42 C44A 126.7(11) . . ?
H42a C42 C41 109.36(15) . . ?
H42a C42 C44 79.8(2) . . ?
H42a C42 C43 129.3(3) . . ?
H42a C42 C43A 109.4(5) . . ?
H42a C42 C44A 109.4(13) . . ?
H42a C42 H42 30.4 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C57 C56 O3 104.9(3) . . ?
H56a C56 O3 110.8(2) . . ?
H56a C56 C57 110.8(3) . . ?
H56b C56 O3 110.77(19) . . ?
H56b C56 C57 110.8(2) . . ?
H56b C56 H56a 108.8 . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
C54 C55 O2 105.1(9) . . ?
H55a C55 O2 110.7(6) . . ?
H55a C55 C54 110.7(6) . . ?
H55b C55 O2 110.7(6) . . ?
H55b C55 C54 110.7(7) . . ?
H55b C55 H55a 108.8 . . ?
C53 C52 O2 112.6(9) . . ?
H52a C52 O2 109.1(6) . . ?
H52a C52 C53 109.1(7) . . ?
H52b C52 O2 109.1(5) . . ?
H52b C52 C53 109.1(9) . . ?
H52b C52 H52a 107.8 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C50 C49 C48 101.3(12) . . ?
H49a C49 C48 111.5(5) . . ?
H49a C49 C50 111.5(11) . . ?
H49b C49 C48 111.5(6) . . ?
H49b C49 C50 111.5(15) . . ?
H49b C49 H49a 109.3 . . ?
C58 C59 O3 107.4(3) . . ?
H59a C59 O3 110.2(2) . . ?
H59a C59 C58 110.2(3) . . ?
H59b C59 O3 110.2(2) . . ?
H59b C59 C58 110.2(3) . . ?
H59b C59 H59a 108.5 . . ?
C58 C57 C56 102.7(3) . . ?
H57a C57 C56 111.2(3) . . ?
H57a C57 C58 111.2(3) . . ?
H57b C57 C56 111.2(2) . . ?
H57b C57 C58 111.2(2) . . ?
H57b C57 H57a 109.1 . . ?
C57 C58 C59 103.9(3) . . ?
H58a C58 C59 111.0(3) . . ?
H58a C58 C57 111.0(3) . . ?
H58b C58 C59 111.0(3) . . ?
H58b C58 C57 111.0(3) . . ?
H58b C58 H58a 109.0 . . ?
C54 C53 C52 105.8(7) . . ?
H53a C53 C52 110.6(6) . . ?
H53a C53 C54 110.6(7) . . ?
H53b C53 C52 110.6(9) . . ?
H53b C53 C54 110.6(6) . . ?
H53b C53 H53a 108.7 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C53 C54 C55 103.2(8) . . ?
H54a C54 C55 111.1(6) . . ?
H54a C54 C53 111.1(4) . . ?
H54b C54 C55 111.1(6) . . ?
H54b C54 C53 111.1(7) . . ?
H54b C54 H54a 109.1 . . ?
H44a C44 C42 109.5 . . ?
H44b C44 C42 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C42 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C51 C50 C49 104.3(13) . . ?
H50a C50 C49 110.9(12) . . ?
H50a C50 C51 110.9(13) . . ?
H50b C50 C49 110.9(14) . . ?
H50b C50 C51 110.9(12) . . ?
H50b C50 H50a 108.9 . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C50 C51 O1 108.0(12) . . ?
H51a C51 O1 110.1(7) . . ?
H51a C51 C50 110.1(11) . . ?
H51b C51 O1 110.1(10) . . ?
H51b C51 C50 110.1(14) . . ?
H51b C51 H51a 108.4 . . ?
H43a C43 C42 109.5 . . ?
H43b C43 C42 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C42 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H43d C43A C42 109.5 . . ?
H43e C43A C42 109.5 . . ?
H43e C43A H43d 109.5 . . ?
H43f C43A C42 109.5 . . ?
H43f C43A H43d 109.5 . . ?
H43f C43A H43e 109.5 . . ?
H44d C44A C42 109.5 . . ?
H44e C44A C42 109.5 . . ?
H44e C44A H44d 109.5 . . ?
H44f C44A C42 109.5 . . ?
H44f C44A H44d 109.5 . . ?
H44f C44A H44e 109.5 . . ?
C48 O1A K1 126.8(18) . . ?
C51A O1A K1 122.0(17) . . ?
C51A O1A C48 110.9(18) . . ?
C50A C51A O1A 100.6(19) . . ?
H51c C51A O1A 111.6(15) . . ?
H51c C51A C50A 112(2) . . ?
H51d C51A O1A 112(2) . . ?
H51d C51A C50A 112(2) . . ?
H51d C51A H51c 109.4 . . ?
C49A C50A C51A 111(2) . . ?
H50c C50A C51A 109(2) . . ?
H50c C50A C49A 109(3) . . ?
H50d C50A C51A 109.4(16) . . ?
H50d C50A C49A 109(2) . . ?
H50d C50A H50c 108.0 . . ?
C50A C49A C48 105(2) . . ?
H49c C49A C48 110.7(12) . . ?
H49c C49A C50A 111(3) . . ?
H49d C49A C48 110.7(15) . . ?
H49d C49A C50A 111(3) . . ?
H49d C49A H49c 108.8 . . ?
C54A C55A O2 105.8(18) . . ?
H55c C55A O2 110.6(12) . . ?
H55c C55A C54A 110.6(14) . . ?
H55d C55A O2 110.6(12) . . ?
H55d C55A C54A 110.6(14) . . ?
H55d C55A H55c 108.7 . . ?
C53A C54A C55A 106.3(18) . . ?
H54c C54A C55A 110.5(12) . . ?
H54c C54A C53A 110.5(11) . . ?
H54d C54A C55A 110.5(15) . . ?
H54d C54A C53A 110.5(16) . . ?
H54d C54A H54c 108.66322252(2) . . ?
C52A C53A C54A 98.6(17) . . ?
H53c C53A C54A 112.1(11) . . ?
H53c C53A C52A 112.1(13) . . ?
H53d C53A C54A 112.1(16) . . ?
H53d C53A C52A 112.1(13) . . ?
H53d C53A H53c 109.7 . . ?
O2 C52A K1 50.2(10) . . ?
C53A C52A K1 129.3(17) . . ?
C53A C52A O2 97.5(16) . . ?
H52c C52A K1 116.6 . . ?
H52c C52A O2 111.4(14) . . ?
H52c C52A C53A 111.3(14) . . ?
H52d C52A K1 65.8 . . ?
H52d C52A O2 114.0(12) . . ?
H52d C52A C53A 112.8(11) . . ?
H52d C52A H52c 109.5 . . ?
C19a C16a C3 110.8(15) . . ?
C17a C16a C3 107.9(15) . . ?
C17a C16a C19a 113.8(18) . . ?
C18a C16a C3 107.5(16) . . ?
C18a C16a C19a 103.7(17) . . ?
C18a C16a C17a 112.9(18) . . ?
H19d C19a C16a 109.5 . . ?
H19e C19a C16a 109.5 . . ?
H19e C19a H19d 109.5 . . ?
H19f C19a C16a 109.5 . . ?
H19f C19a H19d 109.5 . . ?
H19f C19a H19e 109.5 . . ?
H17d C17a C16a 109.5 . . ?
H17e C17a C16a 109.5 . . ?
H17e C17a H17d 109.5 . . ?
H17f C17a C16a 109.5 . . ?
H17f C17a H17d 109.5 . . ?
H17f C17a H17e 109.5 . . ?
H18d C18a C16a 109.5 . . ?
H18e C18a C16a 109.5 . . ?
H18e C18a H18d 109.5 . . ?
H18f C18a C16a 109.5 . . ?
H18f C18a H18d 109.5 . . ?
H18f C18a H18e 109.5 . . ?

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
Ge1 N1 C24 C25 -94.35(18) . . . . ?
Ge1 N1 C24 C29 79.64(18) . . . . ?
Ge1 N1 C1 C6 0.14(17) . . . . ?
Ge1 N1 C1 C2 179.44(17) . . . . ?
Ge1 N2 C7 K1 -86.68(11) . . . . ?
Ge1 N2 C7 C12 -2.00(16) . . . . ?
Ge1 N2 C7 C8 178.26(15) . . . . ?
Ge1 N2 C36 C37 -92.43(19) . . . . ?
Ge1 N2 C36 C41 82.70(19) . . . . ?
Ge1 N3 C12 K1 92.29(14) . . . . ?
Ge1 N3 C12 C7 0.21(18) . . . . ?
Ge1 N3 C12 C11 -177.34(18) . . . . ?
Ge1 N3 C6 C1 0.37(18) . . . . ?
Ge1 N3 C6 C5 179.11(18) . . . . ?
K1 C7 N2 C36 95.49(17) . . . . ?
K1 C7 C12 N3 117.55(11) . . . . ?
K1 C7 C12 C11 -64.85(16) . . . . ?
K1 C7 C8 C9 64.35(15) . . . . ?
K1 O2 C55 C54 123.5(11) . . . . ?
K1 O2 C52 C53 -158.0(9) . . . . ?
K1 O2 C55A C54A 128(2) . . . . ?
K1 O2 C52A C53A -136.2(16) . . . . ?
K1 O1 C48 C49 130.4(10) . . . . ?
K1 O1 C48 O1A 64(3) . . . . ?
K1 O1 C48 C49A 154.3(17) . . . . ?
K1 O1 C51 C50 -133(2) . . . . ?
K1 C12 N3 C6 -95.45(16) . . . . ?
K1 C12 C7 N2 -116.28(11) . . . . ?
K1 C12 C7 C8 63.50(14) . . . . ?
K1 C12 C11 C13 111.27(14) . . . . ?
K1 C12 C11 C10 -67.18(16) . . . . ?
K1 C9 C8 C7 -67.16(14) . . . . ?
K1 C9 C20 C21 -34.76(18) . . . . ?
K1 C9 C20 C23 85.0(2) . . . . ?
K1 C9 C20 C22 -152.2(2) . . . . ?
K1 C9 C10 C11 69.61(16) . . . . ?
K1 O3 C56 C57 -158.7(4) . . . . ?
K1 O3 C59 C58 -179.1(4) . . . . ?
K1 C8 C7 N2 116.83(13) . . . . ?
K1 C8 C7 C12 -62.91(14) . . . . ?
K1 C8 C9 C20 -114.58(14) . . . . ?
K1 C8 C9 C10 66.33(15) . . . . ?
K1 C11 C12 N3 -114.83(12) . . . . ?
K1 C11 C12 C7 67.80(14) . . . . ?
K1 C11 C13 C5 102.15(17) . . . . ?
K1 C11 C13 C15 -17.9(2) . . . . ?
K1 C11 C13 C14 -138.4(2) . . . . ?
K1 C11 C10 C9 -70.04(16) . . . . ?
K1 C10 C9 C8 -69.55(15) . . . . ?
K1 C10 C9 C20 111.40(15) . . . . ?
K1 C10 C11 C12 70.08(15) . . . . ?
K1 C10 C11 C13 -108.38(15) . . . . ?
K1 O1A C48 O1 -99(3) . . . . ?
K1 O1A C48 C49 144(2) . . . . ?
K1 O1A C48 C49A 168(2) . . . . ?
K1 O1A C51A C50A -155(3) . . . . ?
K1 C52A O2 C55 163.5(9) . . . . ?
K1 C52A O2 C52 84(3) . . . . ?
K1 C52A O2 C55A -179.8(13) . . . . ?
N1 C24 C25 C33 -7.2(2) . . . . ?
N1 C24 C25 C26 171.7(2) . . . . ?
N1 C24 C29 C28 -171.9(2) . . . . ?
N1 C24 C29 C30 8.4(2) . . . . ?
N1 C1 C6 N3 -0.3(2) . . . . ?
N1 C1 C6 C5 -179.1(2) . . . . ?
N1 C1 C2 C3 -179.0(3) . . . . ?
N2 C7 C12 N3 1.3(2) . . . . ?
N2 C7 C12 C11 178.9(2) . . . . ?
N2 C7 C8 C9 -178.8(2) . . . . ?
N2 C36 C37 C38 173.9(2) . . . . ?
N2 C36 C37 C45 -5.3(3) . . . . ?
N2 C36 C41 C40 -173.1(2) . . . . ?
N2 C36 C41 C42 5.4(3) . . . . ?
N3 C12 C7 C8 -178.96(19) . . . . ?
N3 C12 C11 C13 -3.6(3) . . . . ?
N3 C12 C11 C10 178.0(2) . . . . ?
N3 C6 C1 C2 -179.7(2) . . . . ?
N3 C6 C5 C13 0.5(3) . . . . ?
N3 C6 C5 C4 178.9(3) . . . . ?
C7 C12 C11 C13 179.1(2) . . . . ?
C7 C12 C11 C10 0.6(3) . . . . ?
C7 C8 C9 C20 178.3(2) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
O2 C55 C54 C53 30.4(10) . . . . ?
O2 C52 C53 C54 20.2(11) . . . . ?
O2 C55A C54A C53A 30(3) . . . . ?
C24 C25 C33 C35 104.1(2) . . . . ?
C24 C25 C33 C34 -130.3(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C24 C29 C28 C27 -0.3(2) . . . . ?
C24 C29 C30 C31 113.1(3) . . . . ?
C24 C29 C30 C32 -120.7(2) . . . . ?
O1 C48 C49 C50 24.3(16) . . . . ?
O1 C48 O1A C51A 88(8) . . . . ?
O1 C48 C49A C50A -26(3) . . . . ?
O1 C51 C50 C49 -16.4(15) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C1 C6 C5 C13 179.2(2) . . . . ?
C1 C6 C5 C4 -2.4(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C3 C16 177.4(6) . . . . ?
C1 C2 C3 C16a 177.4(12) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C36 C37 C45 C47 -125.4(3) . . . . ?
C36 C37 C45 C46 110.7(3) . . . . ?
C36 C41 C40 C39 -1.3(3) . . . . ?
C36 C41 C42 C44 -99.3(3) . . . . ?
C36 C41 C42 C43 138.8(5) . . . . ?
C36 C41 C42 C43A 102.4(6) . . . . ?
C36 C41 C42 C44A -142.8(17) . . . . ?
C12 C11 C13 C5 9.7(3) . . . . ?
C12 C11 C13 C15 -110.4(3) . . . . ?
C12 C11 C13 C14 129.2(3) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C6 C5 C13 C11 -8.2(3) . . . . ?
C6 C5 C13 C15 111.9(3) . . . . ?
C6 C5 C13 C14 -128.1(3) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C9 C10 C11 C13 -178.4(2) . . . . ?
C29 C28 C27 C26 -1.2(3) . . . . ?
O3 C56 C57 C58 -31.8(4) . . . . ?
O3 C59 C58 C57 -22.8(4) . . . . ?
C5 C13 C11 C10 -171.9(2) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C5 C4 C3 C16 -178.4(6) . . . . ?
C5 C4 C3 C16a -178.3(12) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C2 C3 C16 C19 130.1(6) . . . . ?
C2 C3 C16 C17 12.4(5) . . . . ?
C2 C3 C16 C18 -108.8(6) . . . . ?
C2 C3 C16a C19a -176.1(15) . . . . ?
C2 C3 C16a C17a 58.7(10) . . . . ?
C2 C3 C16a C18a -63.4(10) . . . . ?
C41 C40 C39 C38 -0.4(3) . . . . ?
C48 C49 C50 C51 -4.2(14) . . . . ?
C48 O1A C51A C50A 19(3) . . . . ?
C48 C49A C50A C51A 25(4) . . . . ?
C56 C57 C58 C59 33.7(4) . . . . ?
C55 C54 C53 C52 -31.1(10) . . . . ?
O1A C51A C50A C49A -28(4) . . . . ?
C55A C54A C53A C52A -5(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C3 C16 1 1
C3 C19 1 5
C3 C17 1 6
C3 C18 1 7
C3 C16a 1 1
C3 C19a 1 5
C3 C17a 1 6
C3 C18a 1 7
C16 C19 1 2
C16 C17 1 3
C16 C18 1 4
C19 C17 1 8
C19 C18 1 9
C17 C18 1 10
C16a C19a 1 2
C16a C17a 1 3
C16a C18a 1 4
C19a C17a 1 8
C19a C18a 1 9
C17a C18a 1 10

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5418 0.0164 0.0164
2 0.0200 1.5593 0.0138 0.0138
3 0.0200 1.5190 0.0027 0.0027
4 0.0200 1.5649 0.0246 0.0246
5 0.0400 2.5448 0.0101 0.0101
6 0.0400 2.5138 0.0233 0.0233
7 0.0400 2.5201 0.0185 0.0185
8 0.0400 2.5159 0.0528 0.0528
9 0.0400 2.5104 0.0446 0.0446
10 0.0400 2.5381 0.0558 0.0558

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O2 C55A 0.004000 -0.002954 -0.000477 0.004247
O2 C54A 0.004000 0.013171 -0.006105 -0.002947
O2 C53A 0.004000 0.006068 -0.008075 -0.014621
O2 C52A 0.004000 0.004319 -0.011223 0.001878
C16 C19 0.004000 0.008384 0.001971 -0.004146
C16 C17 0.004000 0.008113 0.011095 -0.009182
C16 C18 0.004000 0.022689 -0.010493 -0.015408
C48 O1A 0.004000 0.000300 0.001079 0.003674
C48 C51A 0.004000 -0.005120 -0.005277 0.001520
C48 C50A 0.004000 -0.007429 -0.014178 0.005294
C48 C49A 0.004000 -0.004235 -0.000405 0.005933
C19 C17 0.004000 0.021385 -0.020030 -0.003743
C19 C18 0.004000 0.070880 0.023213 -0.040666
C17 C18 0.004000 -0.011691 -0.030523 -0.006948
O1A C51A 0.004000 -0.001274 -0.000840 -0.001616
O1A C50A 0.004000 -0.001684 -0.008230 0.003589
O1A C49A 0.004000 0.002754 -0.001714 -0.005548
C51A C50A 0.004000 -0.003205 0.007175 0.005867
C51A C49A 0.004000 0.000254 -0.000496 -0.002152
C50A C49A 0.004000 -0.000885 0.006658 -0.002235
C55A C54A 0.004000 -0.000955 0.004986 0.001847
C55A C53A 0.004000 -0.007683 0.003878 -0.003363
C55A C52A 0.004000 0.006831 0.005448 0.001155
C54A C53A 0.004000 -0.004451 0.001482 -0.002696
C54A C52A 0.004000 -0.001278 0.009400 -0.000664
C53A C52A 0.004000 -0.008579 0.002666 -0.003266
C16a C19a 0.004000 -0.000004 -0.007517 0.001099
C16a C17a 0.004000 0.011389 0.000671 -0.004757
C16a C18a 0.004000 0.020379 -0.006936 -0.003005
C19a C17a 0.004000 0.035434 -0.001221 -0.020187
C19a C18a 0.004000 -0.004520 0.028545 -0.010314
C17a C18a 0.004000 0.003804 -0.066293 -0.024979

