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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 2330268'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MR-391
_chemical_formula_moiety         '2(C18 H34 Ge N6 S2), C4 H10 O'
_chemical_formula_sum            'C40 H78 Ge2 N12 O S4'
_chemical_formula_weight         1016.56
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.4910(7)
_cell_length_b                   15.5099(8)
_cell_length_c                   17.3593(10)
_cell_angle_alpha                75.118(4)
_cell_angle_beta                 72.831(5)
_cell_angle_gamma                81.836(5)
_cell_volume                     2601.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47951
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.25
_cell_measurement_theta_min      4.41
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  0.4835
_exptl_absorpt_correction_T_min  0.2573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56715
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.734
_diffrn_reflns_theta_min         4.423
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7130
_reflns_number_total             9314
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9314
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.019
_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)+(0.1021P)²+2.2668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1582
_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. Restrained distances
 C18S-C17S
 1.5 with sigma of 0.01
3. Rigid bond restraints
 N6A, C17S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C17S) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18S) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(C17S)=Sof(H17C)=Sof(H17D)=Sof(C18S)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11C,H11D), C13(H13C,H13D), C15(H15C,H15D), C17(H17E,H17F), C11A(H11A,
 H11B), C13A(H13A,H13B), C15A(H15A,H15B), C17A(H17A,H17B), C17S(H17C,H17D),
 C20(H20A,H20B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C3A(H3A), C8A(H8A)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10D,H10E,H10F),
 C12(H12D,H12E,H12F), C14(H14D,H14E,H14F), C16(H16D,H16E,H16F), C18(H18G,H18H,
 H18I), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C9A(H9AA,H9AB,H9AC),
 C10A(H10A,H10B,H10C), C12A(H12A,H12B,H12C), C14A(H14A,H14B,H14C), C16A(H16A,
 H16B,H16C), C18A(H18A,H18B,H18C), C18S(H18D,H18E,H18F), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_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
Ge Ge 0.10265(5) 0.63464(3) 0.72609(3) 0.02409(14) Uani 1 1 d . . . . .
S1 S -0.03784(11) 0.34350(7) 0.63118(8) 0.0375(3) Uani 1 1 d . . . . .
S2 S 0.56454(10) 0.81286(7) 0.51756(7) 0.0313(2) Uani 1 1 d . . . . .
N1 N 0.0192(3) 0.4772(2) 0.6894(2) 0.0287(7) Uani 1 1 d . . . . .
N2 N 0.1399(3) 0.4731(2) 0.5644(2) 0.0277(7) Uani 1 1 d . . . . .
N3 N 0.3549(3) 0.7157(2) 0.6183(2) 0.0250(7) Uani 1 1 d . . . . .
N4 N 0.2979(3) 0.8560(2) 0.5761(2) 0.0254(7) Uani 1 1 d . . . . .
N5 N -0.0625(4) 0.6885(2) 0.7587(2) 0.0309(7) Uani 1 1 d . . . . .
N6 N 0.1585(4) 0.5832(2) 0.8186(2) 0.0317(8) Uani 1 1 d . . . . .
C1 C 0.1052(4) 0.5468(2) 0.6639(2) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.0401(4) 0.4325(2) 0.6282(3) 0.0266(8) Uani 1 1 d . . . . .
C3 C 0.1782(4) 0.5431(2) 0.5862(2) 0.0252(8) Uani 1 1 d . . . . .
H3 H 0.245047 0.582277 0.552047 0.030 Uiso 1 1 calc R . . . .
C4 C -0.0788(5) 0.4533(3) 0.7689(3) 0.0352(10) Uani 1 1 d . . . . .
H4A H -0.058711 0.479931 0.809020 0.053 Uiso 1 1 calc GR . . . .
H4B H -0.075678 0.388072 0.788407 0.053 Uiso 1 1 calc GR . . . .
H4C H -0.168363 0.475765 0.762871 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.1985(5) 0.4433(3) 0.4876(3) 0.0338(9) Uani 1 1 d . . . . .
H5A H 0.246634 0.491573 0.445336 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.127481 0.427487 0.468763 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.260870 0.390900 0.497150 0.051 Uiso 1 1 calc GR . . . .
C6 C 0.2171(4) 0.7274(2) 0.6527(2) 0.0251(8) Uani 1 1 d . . . . .
C7 C 0.4055(4) 0.7947(2) 0.5714(2) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.1845(4) 0.8161(2) 0.6260(2) 0.0255(8) Uani 1 1 d . . . . .
H8 H 0.097600 0.845313 0.639710 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4386(4) 0.6322(3) 0.6271(3) 0.0304(9) Uani 1 1 d . . . . .
H9A H 0.478933 0.618575 0.572556 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.383644 0.583620 0.663321 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.509317 0.638154 0.651314 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.3051(5) 0.9499(2) 0.5312(3) 0.0316(9) Uani 1 1 d . . . . .
H10D H 0.221310 0.971505 0.516142 0.047 Uiso 1 1 calc GR . . . .
H10E H 0.379726 0.955088 0.480850 0.047 Uiso 1 1 calc GR . . . .
H10F H 0.319168 0.985810 0.566489 0.047 Uiso 1 1 calc GR . . . .
C11 C -0.1321(4) 0.7307(3) 0.6951(3) 0.0326(9) Uani 1 1 d . . . . .
H11C H -0.064032 0.747481 0.641500 0.039 Uiso 1 1 calc R . . . .
H11D H -0.180920 0.786712 0.708741 0.039 Uiso 1 1 calc R . . . .
C12 C -0.2304(5) 0.6753(3) 0.6838(3) 0.0385(10) Uani 1 1 d . . . . .
H12D H -0.300814 0.660053 0.735643 0.058 Uiso 1 1 calc GR . . . .
H12E H -0.183403 0.620357 0.668480 0.058 Uiso 1 1 calc GR . . . .
H12F H -0.270475 0.709828 0.639837 0.058 Uiso 1 1 calc GR . . . .
C13 C -0.1459(5) 0.6660(3) 0.8432(3) 0.0410(11) Uani 1 1 d . . . . .
H13C H -0.092601 0.624618 0.877672 0.049 Uiso 1 1 calc R . . . .
H13D H -0.221475 0.633767 0.844254 0.049 Uiso 1 1 calc R . . . .
C14 C -0.2011(7) 0.7444(4) 0.8817(3) 0.0560(14) Uani 1 1 d . . . . .
H14D H -0.254311 0.785981 0.848270 0.084 Uiso 1 1 calc GR . . . .
H14E H -0.127234 0.775024 0.884014 0.084 Uiso 1 1 calc GR . . . .
H14F H -0.257836 0.723483 0.937849 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.2156(5) 0.4918(3) 0.8340(3) 0.0386(10) Uani 1 1 d . . . . .
H15C H 0.313599 0.492463 0.823135 0.046 Uiso 1 1 calc R . . . .
H15D H 0.199229 0.461250 0.794684 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1597(8) 0.4388(3) 0.9213(3) 0.0618(16) Uani 1 1 d . . . . .
H16D H 0.194018 0.376109 0.925531 0.093 Uiso 1 1 calc GR . . . .
H16E H 0.061821 0.442639 0.934583 0.093 Uiso 1 1 calc GR . . . .
H16F H 0.186928 0.463328 0.960206 0.093 Uiso 1 1 calc GR . . . .
C17 C 0.1873(6) 0.6418(3) 0.8645(3) 0.0430(12) Uani 1 1 d . . . . .
H17E H 0.150314 0.616692 0.924411 0.052 Uiso 1 1 calc R . . . .
H17F H 0.139102 0.700935 0.850671 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3321(7) 0.6560(4) 0.8492(4) 0.0650(17) Uani 1 1 d . . . . .
H18G H 0.368704 0.685224 0.790955 0.098 Uiso 1 1 calc GR . . . .
H18H H 0.381687 0.598058 0.862103 0.098 Uiso 1 1 calc GR . . . .
H18I H 0.340410 0.693837 0.884547 0.098 Uiso 1 1 calc GR . . . .
Ge1A Ge 0.26877(5) 0.07830(3) 0.78461(3) 0.02571(14) Uani 1 1 d . . . . .
S1A S -0.10892(10) -0.01067(6) 0.64262(7) 0.0319(2) Uani 1 1 d . . . . .
S2A S 0.51730(11) 0.39833(6) 0.59590(7) 0.0331(2) Uani 1 1 d . . . . .
N1A N 0.0559(3) 0.0244(2) 0.7252(2) 0.0270(7) Uani 1 1 d . . . . .
N2A N 0.0734(3) 0.1149(2) 0.6051(2) 0.0252(7) Uani 1 1 d . . . . .
N3A N 0.3819(3) 0.2524(2) 0.6928(2) 0.0261(7) Uani 1 1 d . . . . .
N4A N 0.5898(3) 0.2198(2) 0.6341(2) 0.0253(7) Uani 1 1 d . . . . .
N5A N 0.3531(4) -0.0334(2) 0.8045(2) 0.0301(7) Uani 1 1 d . . . . .
N6A N 0.1844(4) 0.1121(2) 0.8804(2) 0.0364(8) Uani 1 1 d . U . . .
C1A C 0.1498(4) 0.0840(2) 0.7165(2) 0.0261(8) Uani 1 1 d . . . . .
C2A C 0.0072(4) 0.0439(2) 0.6573(3) 0.0273(8) Uani 1 1 d . . . . .
C3A C 0.1598(4) 0.1393(2) 0.6408(3) 0.0257(8) Uani 1 1 d . . . . .
H3A H 0.217015 0.187051 0.616398 0.031 Uiso 1 1 calc R . . . .
C4A C 0.0112(5) -0.0488(3) 0.7962(3) 0.0354(10) Uani 1 1 d . . . . .
H4AA H 0.059332 -0.051435 0.837362 0.053 Uiso 1 1 calc GR . . . .
H4AB H 0.029203 -0.105356 0.778219 0.053 Uiso 1 1 calc GR . . . .
H4AC H -0.085064 -0.038935 0.820760 0.053 Uiso 1 1 calc GR . . . .
C5A C 0.0639(4) 0.1553(3) 0.5206(3) 0.0304(9) Uani 1 1 d . . . . .
H5AA H 0.027548 0.217597 0.517106 0.046 Uiso 1 1 calc GR . . . .
H5AB H 0.004736 0.121903 0.506512 0.046 Uiso 1 1 calc GR . . . .
H5AC H 0.153055 0.153584 0.481732 0.046 Uiso 1 1 calc GR . . . .
C6A C 0.4049(4) 0.1589(2) 0.7188(3) 0.0268(8) Uani 1 1 d . . . . .
C7A C 0.4957(4) 0.2890(3) 0.6416(2) 0.0265(8) Uani 1 1 d . . . . .
C8A C 0.5344(4) 0.1403(2) 0.6811(3) 0.0255(8) Uani 1 1 d . . . . .
H8A H 0.580048 0.082523 0.685887 0.031 Uiso 1 1 calc R . . . .
C9A C 0.2588(4) 0.3044(3) 0.7222(3) 0.0323(9) Uani 1 1 d . . . . .
H9AA H 0.183276 0.277969 0.716823 0.049 Uiso 1 1 calc GR . . . .
H9AB H 0.263862 0.366002 0.689181 0.049 Uiso 1 1 calc GR . . . .
H9AC H 0.246212 0.304229 0.780476 0.049 Uiso 1 1 calc GR . . . .
C10A C 0.7273(4) 0.2289(3) 0.5842(3) 0.0293(8) Uani 1 1 d . . . . .
H10A H 0.779752 0.171908 0.595668 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.765324 0.275436 0.597819 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.729643 0.245559 0.525410 0.044 Uiso 1 1 calc GR . . . .
C11A C 0.4064(5) -0.0737(3) 0.7317(3) 0.0363(10) Uani 1 1 d . . . . .
H11A H 0.413475 -0.025407 0.680945 0.044 Uiso 1 1 calc R . . . .
H11B H 0.341332 -0.114593 0.732634 0.044 Uiso 1 1 calc R . . . .
C12A C 0.5400(5) -0.1245(3) 0.7264(3) 0.0442(11) Uani 1 1 d . . . . .
H12A H 0.569234 -0.146398 0.675332 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.532899 -0.175365 0.774239 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.605261 -0.085062 0.726267 0.066 Uiso 1 1 calc GR . . . .
C13A C 0.3080(6) -0.0964(3) 0.8834(3) 0.0444(11) Uani 1 1 d . . . . .
H13A H 0.277075 -0.148918 0.873375 0.053 Uiso 1 1 calc R . . . .
H13B H 0.230319 -0.067683 0.918701 0.053 Uiso 1 1 calc R . . . .
C14A C 0.4121(7) -0.1282(5) 0.9295(4) 0.0698(19) Uani 1 1 d . . . . .
H14A H 0.479734 -0.168544 0.901348 0.105 Uiso 1 1 calc GR . . . .
H14B H 0.370105 -0.160060 0.986074 0.105 Uiso 1 1 calc GR . . . .
H14C H 0.454790 -0.076709 0.931273 0.105 Uiso 1 1 calc GR . . . .
C15A C 0.0400(5) 0.1213(3) 0.9123(3) 0.0441(11) Uani 1 1 d . . . . .
H15A H 0.013529 0.077268 0.965718 0.053 Uiso 1 1 calc R . . . .
H15B H -0.000593 0.105746 0.873304 0.053 Uiso 1 1 calc R . . . .
C16A C -0.0180(6) 0.2126(4) 0.9255(4) 0.0595(15) Uani 1 1 d . . . . .
H16A H 0.006956 0.257041 0.873070 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.017037 0.227534 0.966569 0.089 Uiso 1 1 calc GR . . . .
H16C H -0.115663 0.212653 0.945475 0.089 Uiso 1 1 calc GR . . . .
C17A C 0.2689(7) 0.1369(4) 0.9245(4) 0.0418(17) Uani 0.790(11) 1 d . U P A 1
H17A H 0.246886 0.200393 0.927305 0.050 Uiso 0.790(11) 1 calc R . P A 1
H17B H 0.363996 0.130296 0.893179 0.050 Uiso 0.790(11) 1 calc R . P A 1
C17S C 0.224(2) 0.0967(17) 0.9559(16) 0.041(2) Uani 0.210(11) 1 d D U P A 2
H17C H 0.212533 0.033572 0.985948 0.049 Uiso 0.210(11) 1 calc R . P A 2
H17D H 0.164895 0.135096 0.991682 0.049 Uiso 0.210(11) 1 calc R . P A 2
C18A C 0.2495(10) 0.0798(6) 1.0104(5) 0.072(3) Uani 0.790(11) 1 d . . P A 1
H18A H 0.264755 0.016597 1.008034 0.109 Uiso 0.790(11) 1 calc GR . P A 1
H18B H 0.157929 0.091192 1.043362 0.109 Uiso 0.790(11) 1 calc GR . P A 1
H18C H 0.312999 0.094273 1.035973 0.109 Uiso 0.790(11) 1 calc GR . P A 1
C18S C 0.367(3) 0.117(3) 0.938(3) 0.095(13) Uani 0.210(11) 1 d D U P A 2
H18D H 0.424183 0.082151 0.899606 0.143 Uiso 0.210(11) 1 calc GR . P A 2
H18E H 0.393205 0.100962 0.990016 0.143 Uiso 0.210(11) 1 calc GR . P A 2
H18F H 0.375744 0.180888 0.913687 0.143 Uiso 0.210(11) 1 calc GR . P A 2
O00J O 0.6585(4) 0.2910(2) 0.8648(2) 0.0508(9) Uani 1 1 d . . . . .
C19 C 0.7599(6) 0.1671(4) 0.8036(4) 0.0561(14) Uani 1 1 d . . . . .
H19A H 0.758488 0.135690 0.761590 0.084 Uiso 1 1 calc GR . . . .
H19B H 0.740320 0.125927 0.858203 0.084 Uiso 1 1 calc GR . . . .
H19C H 0.848565 0.189141 0.790867 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.6563(6) 0.2447(4) 0.8037(3) 0.0492(12) Uani 1 1 d . . . . .
H20A H 0.674980 0.286023 0.748419 0.059 Uiso 1 1 calc R . . . .
H20B H 0.566646 0.222760 0.816190 0.059 Uiso 1 1 calc R . . . .
C21 C 0.5616(7) 0.3645(4) 0.8672(4) 0.0652(17) Uani 1 1 d . . . . .
H21A H 0.471371 0.343722 0.879087 0.078 Uiso 1 1 calc R . . . .
H21B H 0.580445 0.407939 0.813032 0.078 Uiso 1 1 calc R . . . .
C22 C 0.5675(9) 0.4084(5) 0.9345(5) 0.083(2) Uani 1 1 d . . . . .
H22A H 0.656443 0.430094 0.921501 0.125 Uiso 1 1 calc GR . . . .
H22B H 0.550201 0.364611 0.987745 0.125 Uiso 1 1 calc GR . . . .
H22C H 0.499774 0.458726 0.937920 0.125 Uiso 1 1 calc GR . . . .


_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
Ge N5 1.809(4) . ?
Ge N6 1.823(3) . ?
Ge C1 1.936(4) . ?
Ge C6 1.945(4) . ?
S1 C2 1.683(4) . ?
S2 C7 1.677(4) . ?
N1 C1 1.404(5) . ?
N1 C2 1.363(5) . ?
N1 C4 1.451(6) . ?
N2 C2 1.365(5) . ?
N2 C3 1.382(5) . ?
N2 C5 1.455(5) . ?
N3 C6 1.397(5) . ?
N3 C7 1.365(5) . ?
N3 C9 1.458(5) . ?
N4 C7 1.366(5) . ?
N4 C8 1.369(5) . ?
N4 C10 1.465(5) . ?
N5 C11 1.466(5) . ?
N5 C13 1.451(6) . ?
N6 C15 1.448(5) . ?
N6 C17 1.465(5) . ?
C1 C3 1.352(6) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.362(5) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.516(6) . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.499(7) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.512(7) . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17E 0.9900 . ?
C17 H17F 0.9900 . ?
C17 C18 1.501(9) . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
Ge1A N5A 1.828(3) . ?
Ge1A N6A 1.809(4) . ?
Ge1A C1A 1.937(4) . ?
Ge1A C6A 1.928(4) . ?
S1A C2A 1.689(4) . ?
S2A C7A 1.694(4) . ?
N1A C1A 1.396(5) . ?
N1A C2A 1.366(5) . ?
N1A C4A 1.456(5) . ?
N2A C2A 1.360(5) . ?
N2A C3A 1.378(5) . ?
N2A C5A 1.466(5) . ?
N3A C6A 1.411(5) . ?
N3A C7A 1.358(5) . ?
N3A C9A 1.450(5) . ?
N4A C7A 1.356(5) . ?
N4A C8A 1.390(5) . ?
N4A C10A 1.452(5) . ?
N5A C11A 1.479(5) . ?
N5A C13A 1.455(6) . ?
N6A C15A 1.451(6) . ?
N6A C17A 1.471(7) . ?
N6A C17S 1.44(2) . ?
C1A C3A 1.356(6) . ?
C3A H3A 0.9500 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A C8A 1.349(6) . ?
C8A H8A 0.9500 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.497(7) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.496(8) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.506(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.498(10) . ?
C17S H17C 0.9900 . ?
C17S H17D 0.9900 . ?
C17S C18S 1.502(10) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18S H18D 0.9800 . ?
C18S H18E 0.9800 . ?
C18S H18F 0.9800 . ?
O00J C20 1.432(6) . ?
O00J C21 1.416(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.502(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N5 Ge N6 107.68(16) . . ?
N5 Ge C1 112.31(17) . . ?
N5 Ge C6 106.89(16) . . ?
N6 Ge C1 110.96(15) . . ?
N6 Ge C6 111.58(16) . . ?
C1 Ge C6 107.38(16) . . ?
C1 N1 C4 126.7(3) . . ?
C2 N1 C1 110.2(3) . . ?
C2 N1 C4 123.1(3) . . ?
C2 N2 C3 109.2(3) . . ?
C2 N2 C5 124.3(3) . . ?
C3 N2 C5 126.5(3) . . ?
C6 N3 C9 127.0(3) . . ?
C7 N3 C6 110.8(3) . . ?
C7 N3 C9 122.2(3) . . ?
C7 N4 C8 110.2(3) . . ?
C7 N4 C10 123.8(3) . . ?
C8 N4 C10 126.0(3) . . ?
C11 N5 Ge 117.9(3) . . ?
C13 N5 Ge 122.3(3) . . ?
C13 N5 C11 116.2(4) . . ?
C15 N6 Ge 122.4(3) . . ?
C15 N6 C17 116.3(3) . . ?
C17 N6 Ge 118.3(3) . . ?
N1 C1 Ge 125.4(3) . . ?
C3 C1 Ge 128.8(3) . . ?
C3 C1 N1 105.6(3) . . ?
N1 C2 S1 127.2(3) . . ?
N1 C2 N2 106.0(3) . . ?
N2 C2 S1 126.8(3) . . ?
N2 C3 H3 125.5 . . ?
C1 C3 N2 108.9(3) . . ?
C1 C3 H3 125.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 Ge 125.6(3) . . ?
C8 C6 Ge 129.0(3) . . ?
C8 C6 N3 105.4(3) . . ?
N3 C7 S2 127.8(3) . . ?
N3 C7 N4 105.1(3) . . ?
N4 C7 S2 127.1(3) . . ?
N4 C8 H8 125.7 . . ?
C6 C8 N4 108.5(4) . . ?
C6 C8 H8 125.7 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10D 109.5 . . ?
N4 C10 H10E 109.5 . . ?
N4 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
N5 C11 H11C 108.2 . . ?
N5 C11 H11D 108.2 . . ?
N5 C11 C12 116.5(4) . . ?
H11C C11 H11D 107.3 . . ?
C12 C11 H11C 108.2 . . ?
C12 C11 H11D 108.2 . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
N5 C13 H13C 108.6 . . ?
N5 C13 H13D 108.6 . . ?
N5 C13 C14 114.9(4) . . ?
H13C C13 H13D 107.5 . . ?
C14 C13 H13C 108.6 . . ?
C14 C13 H13D 108.6 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
N6 C15 H15C 108.8 . . ?
N6 C15 H15D 108.8 . . ?
N6 C15 C16 113.7(4) . . ?
H15C C15 H15D 107.7 . . ?
C16 C15 H15C 108.8 . . ?
C16 C15 H15D 108.8 . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
N6 C17 H17E 108.3 . . ?
N6 C17 H17F 108.3 . . ?
N6 C17 C18 116.1(5) . . ?
H17E C17 H17F 107.4 . . ?
C18 C17 H17E 108.3 . . ?
C18 C17 H17F 108.3 . . ?
C17 C18 H18G 109.5 . . ?
C17 C18 H18H 109.5 . . ?
C17 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
N5A Ge1A C1A 110.66(16) . . ?
N5A Ge1A C6A 106.91(17) . . ?
N6A Ge1A N5A 110.99(16) . . ?
N6A Ge1A C1A 112.58(17) . . ?
N6A Ge1A C6A 109.76(17) . . ?
C6A Ge1A C1A 105.66(17) . . ?
C1A N1A C4A 126.2(3) . . ?
C2A N1A C1A 110.9(3) . . ?
C2A N1A C4A 122.8(3) . . ?
C2A N2A C3A 109.8(3) . . ?
C2A N2A C5A 125.7(3) . . ?
C3A N2A C5A 124.3(3) . . ?
C6A N3A C9A 125.5(3) . . ?
C7A N3A C6A 110.5(3) . . ?
C7A N3A C9A 123.8(3) . . ?
C7A N4A C8A 109.7(3) . . ?
C7A N4A C10A 124.4(3) . . ?
C8A N4A C10A 125.9(3) . . ?
C11A N5A Ge1A 115.4(3) . . ?
C13A N5A Ge1A 120.6(3) . . ?
C13A N5A C11A 115.3(3) . . ?
C15A N6A Ge1A 123.6(3) . . ?
C15A N6A C17A 119.3(4) . . ?
C17A N6A Ge1A 117.0(4) . . ?
C17S N6A Ge1A 130.3(10) . . ?
C17S N6A C15A 100.5(10) . . ?
N1A C1A Ge1A 128.8(3) . . ?
C3A C1A Ge1A 124.9(3) . . ?
C3A C1A N1A 105.2(3) . . ?
N1A C2A S1A 126.5(3) . . ?
N2A C2A S1A 128.2(3) . . ?
N2A C2A N1A 105.3(3) . . ?
N2A C3A H3A 125.6 . . ?
C1A C3A N2A 108.8(3) . . ?
C1A C3A H3A 125.6 . . ?
N1A C4A H4AA 109.5 . . ?
N1A C4A H4AB 109.5 . . ?
N1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N2A C5A H5AA 109.5 . . ?
N2A C5A H5AB 109.5 . . ?
N2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N3A C6A Ge1A 124.9(3) . . ?
C8A C6A Ge1A 129.4(3) . . ?
C8A C6A N3A 105.4(3) . . ?
N3A C7A S2A 127.6(3) . . ?
N4A C7A S2A 126.5(3) . . ?
N4A C7A N3A 105.9(3) . . ?
N4A C8A H8A 125.7 . . ?
C6A C8A N4A 108.5(3) . . ?
C6A C8A H8A 125.7 . . ?
N3A C9A H9AA 109.5 . . ?
N3A C9A H9AB 109.5 . . ?
N3A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N4A C10A H10A 109.5 . . ?
N4A C10A H10B 109.5 . . ?
N4A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N5A C11A H11A 108.5 . . ?
N5A C11A H11B 108.5 . . ?
N5A C11A C12A 115.0(4) . . ?
H11A C11A H11B 107.5 . . ?
C12A C11A H11A 108.5 . . ?
C12A C11A H11B 108.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N5A C13A H13A 108.7 . . ?
N5A C13A H13B 108.7 . . ?
N5A C13A C14A 114.4(5) . . ?
H13A C13A H13B 107.6 . . ?
C14A C13A H13A 108.7 . . ?
C14A C13A H13B 108.7 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N6A C15A H15A 108.4 . . ?
N6A C15A H15B 108.4 . . ?
N6A C15A C16A 115.5(4) . . ?
H15A C15A H15B 107.5 . . ?
C16A C15A H15A 108.4 . . ?
C16A C15A H15B 108.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N6A C17A H17A 109.3 . . ?
N6A C17A H17B 109.3 . . ?
N6A C17A C18A 111.7(6) . . ?
H17A C17A H17B 107.9 . . ?
C18A C17A H17A 109.3 . . ?
C18A C17A H17B 109.3 . . ?
N6A C17S H17C 109.4 . . ?
N6A C17S H17D 109.4 . . ?
N6A C17S C18S 111(2) . . ?
H17C C17S H17D 108.0 . . ?
C18S C17S H17C 109.4 . . ?
C18S C17S H17D 109.4 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17S C18S H18D 109.5 . . ?
C17S C18S H18E 109.5 . . ?
C17S C18S H18F 109.5 . . ?
H18D C18S H18E 109.5 . . ?
H18D C18S H18F 109.5 . . ?
H18E C18S H18F 109.5 . . ?
C21 O00J C20 111.4(4) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O00J C20 C19 109.6(4) . . ?
O00J C20 H20A 109.7 . . ?
O00J C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O00J C21 H21A 110.0 . . ?
O00J C21 H21B 110.0 . . ?
O00J C21 C22 108.3(5) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_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 
# 
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# Please retain this information to preserve the provenance of 
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data_4a
_database_code_depnum_ccdc_archive 'CCDC 2330271'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MR-446
_chemical_formula_moiety         '2(C24 H37 Ge N6 P S2), C4 H10 O'
_chemical_formula_sum            'C52 H84 Ge2 N12 O P2 S4'
_chemical_formula_weight         1228.71
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.4838(7)
_cell_length_b                   11.2254(3)
_cell_length_c                   30.2357(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.700(3)
_cell_angle_gamma                90.00
_cell_volume                     6100.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48901
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.25
_cell_measurement_theta_min      4.56
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    3.352
_exptl_absorpt_correction_T_max  0.3168
_exptl_absorpt_correction_T_min  0.1971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            35811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.492
_diffrn_reflns_theta_min         3.169
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5262
_reflns_number_total             5798
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.042
_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)+(0.0936P)²+4.2134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1271
_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.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ge Ge 0.35293(2) 0.42447(2) 0.62683(2) 0.02548(12) Uani 1 1 d . . . . .
S1 S 0.61398(4) 0.70972(5) 0.67695(2) 0.03732(17) Uani 1 1 d . . . . .
S2 S 0.29390(4) -0.07254(5) 0.60404(2) 0.03594(17) Uani 1 1 d . . . . .
P P 0.51828(3) 0.25110(5) 0.62680(2) 0.02751(15) Uani 1 1 d . . . . .
N1 N 0.48661(11) 0.58488(16) 0.66170(7) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.57306(11) 0.47952(17) 0.65134(6) 0.0293(4) Uani 1 1 d . . . . .
N3 N 0.31158(10) 0.16790(17) 0.61440(6) 0.0281(4) Uani 1 1 d . . . . .
N4 N 0.41209(12) 0.07639(15) 0.61844(7) 0.0288(4) Uani 1 1 d . . . . .
N5 N 0.29078(11) 0.48382(17) 0.56978(6) 0.0312(4) Uani 1 1 d . . . . .
N6 N 0.31867(11) 0.47204(18) 0.67204(6) 0.0306(4) Uani 1 1 d . . . . .
C1 C 0.45633(13) 0.47163(19) 0.64724(7) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.55713(14) 0.5906(2) 0.66324(8) 0.0304(5) Uani 1 1 d . . . . .
C3 C 0.51130(13) 0.4057(2) 0.64145(8) 0.0282(5) Uani 1 1 d . . . . .
C4 C 0.44971(14) 0.6837(2) 0.67531(9) 0.0346(5) Uani 1 1 d . . . . .
H4A H 0.423078 0.732792 0.647060 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.487022 0.732425 0.699790 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.414322 0.651989 0.688176 0.052 Uiso 1 1 calc GR . . . .
C5 C 0.64354(14) 0.4468(2) 0.64841(9) 0.0360(5) Uani 1 1 d . . . . .
H5A H 0.652139 0.361260 0.654416 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.684024 0.491538 0.672481 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.641883 0.465734 0.616372 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.36515(13) 0.25548(19) 0.62011(7) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.33964(13) 0.0578(2) 0.61275(8) 0.0283(5) Uani 1 1 d . . . . .
C8 C 0.42789(13) 0.19758(19) 0.62252(7) 0.0268(4) Uani 1 1 d . . . . .
C9 C 0.23569(13) 0.1897(2) 0.60985(9) 0.0355(5) Uani 1 1 d . . . . .
H9A H 0.230305 0.166196 0.639569 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.201368 0.142905 0.583071 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.224160 0.274572 0.603848 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.46340(15) -0.0207(2) 0.62141(9) 0.0360(5) Uani 1 1 d . . . . .
H10A H 0.503679 0.008772 0.612521 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.436676 -0.084615 0.599429 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.484321 -0.051518 0.654268 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.50324(14) 0.2625(2) 0.56278(8) 0.0322(5) Uani 1 1 d . . . . .
C12 C 0.46161(15) 0.3529(2) 0.53320(9) 0.0386(5) Uani 1 1 d . . . . .
H12 H 0.440164 0.413402 0.545767 0.046 Uiso 1 1 calc R . . . .
C13 C 0.45144(16) 0.3545(3) 0.48495(9) 0.0460(7) Uani 1 1 d . . . . .
H13 H 0.424413 0.417841 0.464953 0.055 Uiso 1 1 calc R . . . .
C14 C 0.48031(17) 0.2648(3) 0.46593(9) 0.0522(8) Uani 1 1 d . . . . .
H14 H 0.471361 0.264534 0.432741 0.063 Uiso 1 1 calc R . . . .
C15 C 0.52208(19) 0.1758(3) 0.49536(11) 0.0574(8) Uani 1 1 d . . . . .
H15 H 0.542654 0.114689 0.482490 0.069 Uiso 1 1 calc R . . . .
C16 C 0.53442(16) 0.1746(3) 0.54397(9) 0.0442(6) Uani 1 1 d . . . . .
H16 H 0.564132 0.113826 0.564222 0.053 Uiso 1 1 calc R . . . .
C17 C 0.25932(14) 0.4111(2) 0.52642(8) 0.0324(5) Uani 1 1 d . . . . .
H17A H 0.275339 0.327362 0.534399 0.039 Uiso 1 1 calc R . . . .
H17B H 0.278993 0.439269 0.502581 0.039 Uiso 1 1 calc R . . . .
C18 C 0.17501(16) 0.4160(2) 0.50448(9) 0.0412(6) Uani 1 1 d . . . . .
H18A H 0.156199 0.358169 0.478258 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.158949 0.496263 0.491989 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.155413 0.396882 0.529000 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.28637(14) 0.6130(2) 0.56263(8) 0.0339(5) Uani 1 1 d . . . . .
H19A H 0.299486 0.652267 0.594145 0.041 Uiso 1 1 calc R . . . .
H19B H 0.234304 0.634529 0.542606 0.041 Uiso 1 1 calc R . . . .
C20 C 0.33689(17) 0.6614(2) 0.53890(9) 0.0431(6) Uani 1 1 d . . . . .
H20A H 0.388412 0.637833 0.557723 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.333412 0.748469 0.537322 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.321332 0.628910 0.506397 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.24168(13) 0.5061(2) 0.66046(8) 0.0344(5) Uani 1 1 d . . . . .
H21A H 0.217463 0.445279 0.673263 0.041 Uiso 1 1 calc R . . . .
H21B H 0.215103 0.508083 0.625184 0.041 Uiso 1 1 calc R . . . .
C22 C 0.23475(17) 0.6274(3) 0.68097(10) 0.0479(7) Uani 1 1 d . . . . .
H22A H 0.256985 0.688515 0.667489 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.260731 0.625905 0.715919 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.182080 0.645862 0.672689 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.36140(15) 0.4373(2) 0.72200(8) 0.0343(5) Uani 1 1 d . . . . .
H23A H 0.359540 0.503111 0.743309 0.041 Uiso 1 1 calc R . . . .
H23B H 0.414072 0.425802 0.726520 0.041 Uiso 1 1 calc R . . . .
C24 C 0.33329(18) 0.3240(3) 0.73693(9) 0.0464(6) Uani 1 1 d . . . . .
H24A H 0.329137 0.260708 0.713717 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.284349 0.338860 0.737944 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.368258 0.299447 0.768764 0.070 Uiso 1 1 calc GR . . . .
O O 0.500000 -0.0188(3) 0.750000 0.0503(7) Uani 1 2 d S T P . .
C25 C 0.3730(2) -0.0246(3) 0.74141(11) 0.0597(8) Uani 1 1 d . . . . .
H25A H 0.357515 -0.070096 0.711461 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.331607 0.025037 0.741305 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.387612 -0.079750 0.768629 0.090 Uiso 1 1 calc GR . . . .
C26 C 0.43741(18) 0.0527(3) 0.74571(10) 0.0490(7) Uani 1 1 d . . . . .
H26A H 0.424042 0.104316 0.717043 0.059 Uiso 1 1 calc R . . . .
H26B H 0.450023 0.104603 0.774239 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge N5 1.8092(18) . ?
Ge N6 1.8176(18) . ?
Ge C1 1.939(2) . ?
Ge C6 1.932(2) . ?
S1 C2 1.683(2) . ?
S2 C7 1.680(2) . ?
P C3 1.809(2) . ?
P C8 1.818(2) . ?
P C11 1.847(2) . ?
N1 C1 1.399(3) . ?
N1 C2 1.358(3) . ?
N1 C4 1.465(3) . ?
N2 C2 1.367(3) . ?
N2 C3 1.395(3) . ?
N2 C5 1.457(3) . ?
N3 C6 1.395(3) . ?
N3 C7 1.360(3) . ?
N3 C9 1.452(3) . ?
N4 C7 1.371(3) . ?
N4 C8 1.390(3) . ?
N4 C10 1.458(3) . ?
N5 C17 1.463(3) . ?
N5 C19 1.463(3) . ?
N6 C21 1.454(3) . ?
N6 C23 1.468(3) . ?
C1 C3 1.368(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.361(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(4) . ?
C11 C16 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.517(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O C26 1.423(4) . ?
O C26 1.423(4) 2_656 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.490(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
N5 Ge N6 107.69(9) . . ?
N5 Ge C1 115.71(9) . . ?
N5 Ge C6 109.00(9) . . ?
N6 Ge C1 108.57(9) . . ?
N6 Ge C6 117.61(9) . . ?
C6 Ge C1 98.42(10) . . ?
C3 P C8 99.91(11) . . ?
C3 P C11 101.18(11) . . ?
C8 P C11 101.00(10) . . ?
C1 N1 C4 125.6(2) . . ?
C2 N1 C1 110.67(19) . . ?
C2 N1 C4 123.65(19) . . ?
C2 N2 C3 109.5(2) . . ?
C2 N2 C5 124.1(2) . . ?
C3 N2 C5 126.3(2) . . ?
C6 N3 C9 125.39(19) . . ?
C7 N3 C6 110.66(19) . . ?
C7 N3 C9 123.95(19) . . ?
C7 N4 C8 110.02(19) . . ?
C7 N4 C10 122.84(19) . . ?
C8 N4 C10 127.1(2) . . ?
C17 N5 Ge 122.92(15) . . ?
C17 N5 C19 116.11(18) . . ?
C19 N5 Ge 119.03(14) . . ?
C21 N6 Ge 122.72(14) . . ?
C21 N6 C23 116.13(18) . . ?
C23 N6 Ge 117.94(16) . . ?
N1 C1 Ge 127.50(17) . . ?
C3 C1 Ge 125.46(17) . . ?
C3 C1 N1 106.0(2) . . ?
N1 C2 S1 127.40(18) . . ?
N1 C2 N2 106.08(19) . . ?
N2 C2 S1 126.52(19) . . ?
N2 C3 P 118.84(17) . . ?
C1 C3 P 133.41(19) . . ?
C1 C3 N2 107.7(2) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 Ge 126.02(17) . . ?
C8 C6 Ge 127.42(17) . . ?
C8 C6 N3 106.48(19) . . ?
N3 C7 S2 126.91(18) . . ?
N3 C7 N4 105.42(19) . . ?
N4 C7 S2 127.64(18) . . ?
N4 C8 P 120.34(17) . . ?
C6 C8 P 132.18(17) . . ?
C6 C8 N4 107.4(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P 122.86(19) . . ?
C12 C11 C16 119.6(2) . . ?
C16 C11 P 117.53(19) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N5 C17 H17A 109.1 . . ?
N5 C17 H17B 109.1 . . ?
N5 C17 C18 112.3(2) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 108.7 . . ?
N5 C19 H19B 108.7 . . ?
N5 C19 C20 114.3(2) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.1 . . ?
N6 C21 H21B 109.1 . . ?
N6 C21 C22 112.5(2) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 108.8 . . ?
N6 C23 H23B 108.8 . . ?
N6 C23 C24 113.7(2) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 O C26 111.3(3) . 2_656 ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
O C26 C25 110.0(3) . . ?
O C26 H26A 109.7 . . ?
O C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 2330270'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MR-445
_chemical_formula_moiety         'C24 H46 Ge N7 P S2'
_chemical_formula_sum            'C24 H46 Ge N7 P S2'
_chemical_formula_weight         600.36
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.9922(3)
_cell_length_b                   10.9651(3)
_cell_length_c                   15.4675(5)
_cell_angle_alpha                87.642(3)
_cell_angle_beta                 81.540(3)
_cell_angle_gamma                79.789(3)
_cell_volume                     1484.44(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29498
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.00
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  0.5059
_exptl_absorpt_correction_T_min  0.3874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35661
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.487
_diffrn_reflns_theta_min         4.979
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4500
_reflns_number_total             5589
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0976P)²+1.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1599
_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.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ge Ge 0.63142(5) 0.30452(4) 0.21675(3) 0.02906(16) Uani 1 1 d . . . . .
S1 S 0.23916(12) 0.17614(9) 0.51706(7) 0.0392(3) Uani 1 1 d . . . . .
S2 S 0.82863(12) 0.74599(9) 0.07693(7) 0.0389(3) Uani 1 1 d . . . . .
P P 0.46172(11) 0.58347(8) 0.36186(6) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.3340(4) 0.3862(3) 0.4440(2) 0.0313(7) Uani 1 1 d . . . . .
N2 N 0.4411(4) 0.2182(3) 0.3746(2) 0.0319(7) Uani 1 1 d . . . . .
N3 N 0.6462(4) 0.6772(3) 0.2216(2) 0.0297(7) Uani 1 1 d . . . . .
N4 N 0.7383(3) 0.5271(3) 0.1313(2) 0.0306(7) Uani 1 1 d . . . . .
N5 N 0.2963(4) 0.6640(3) 0.3349(2) 0.0331(7) Uani 1 1 d . . . . .
N6 N 0.5571(4) 0.2594(3) 0.1225(2) 0.0365(8) Uani 1 1 d . . . . .
N7 N 0.8027(4) 0.1914(3) 0.2250(2) 0.0341(7) Uani 1 1 d . . . . .
C1 C 0.4327(4) 0.4218(3) 0.3729(2) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.3389(4) 0.2604(3) 0.4449(3) 0.0331(8) Uani 1 1 d . . . . .
C3 C 0.5004(4) 0.3157(3) 0.3283(2) 0.0287(8) Uani 1 1 d . . . . .
C4 C 0.2377(5) 0.4681(4) 0.5097(3) 0.0361(9) Uani 1 1 d . . . . .
H4A H 0.295290 0.529257 0.526338 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.205791 0.419145 0.561337 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.147299 0.510975 0.485554 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.4798(6) 0.0884(4) 0.3515(3) 0.0446(11) Uani 1 1 d . . . . .
H5A H 0.551409 0.079214 0.296982 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.386886 0.057599 0.343593 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.527171 0.040698 0.398335 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.5890(4) 0.5725(3) 0.2576(2) 0.0289(8) Uani 1 1 d . . . . .
C7 C 0.7373(4) 0.6497(3) 0.1442(3) 0.0310(8) Uani 1 1 d . . . . .
C8 C 0.6488(4) 0.4779(3) 0.2011(2) 0.0291(8) Uani 1 1 d . . . . .
C9 C 0.6128(5) 0.7996(4) 0.2600(3) 0.0409(10) Uani 1 1 d . . . . .
H9A H 0.510142 0.840245 0.250644 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.687727 0.849315 0.232321 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.618162 0.791642 0.322837 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.8193(5) 0.4604(4) 0.0536(3) 0.0384(9) Uani 1 1 d . . . . .
H10A H 0.923491 0.424802 0.063467 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.823163 0.517851 0.003377 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.765723 0.393827 0.041762 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.2035(5) 0.7616(4) 0.3940(3) 0.0404(9) Uani 1 1 d . . . . .
H11 H 0.115152 0.727090 0.426493 0.048 Uiso 1 1 calc R . . . .
C12 C 0.2948(5) 0.8005(4) 0.4611(3) 0.0425(10) Uani 1 1 d . . . . .
H12A H 0.318050 0.731630 0.502111 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.234469 0.872187 0.493283 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.390153 0.822764 0.430904 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.1409(6) 0.8764(4) 0.3436(3) 0.0509(12) Uani 1 1 d . . . . .
H13A H 0.225586 0.908728 0.308303 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.084509 0.939676 0.384731 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.072319 0.854873 0.305169 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.2269(5) 0.6162(4) 0.2645(3) 0.0376(9) Uani 1 1 d . . . . .
H14 H 0.287232 0.531713 0.251089 0.045 Uiso 1 1 calc R . . . .
C15 C 0.0630(5) 0.5974(4) 0.2929(3) 0.0454(10) Uani 1 1 d . . . . .
H15A H 0.059206 0.540595 0.343484 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.025752 0.562267 0.244711 0.068 Uiso 1 1 calc GR . . . .
H15C H -0.001425 0.677341 0.308936 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.2444(6) 0.6907(4) 0.1794(3) 0.0475(11) Uani 1 1 d . . . . .
H16A H 0.351013 0.701375 0.163924 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.178762 0.772097 0.186780 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.214624 0.646418 0.132687 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.4243(5) 0.3416(4) 0.0951(3) 0.0429(10) Uani 1 1 d . . . . .
H17A H 0.423484 0.330198 0.032049 0.052 Uiso 1 1 calc R . . . .
H17B H 0.434151 0.428691 0.103387 0.052 Uiso 1 1 calc R . . . .
C18 C 0.2727(6) 0.3175(5) 0.1460(3) 0.0543(12) Uani 1 1 d . . . . .
H18A H 0.188672 0.377436 0.127274 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.273833 0.326281 0.208710 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.258651 0.233288 0.134678 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.5739(5) 0.1280(4) 0.0998(3) 0.0431(10) Uani 1 1 d . . . . .
H19A H 0.475532 0.099178 0.117976 0.052 Uiso 1 1 calc R . . . .
H19B H 0.651035 0.077944 0.132297 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6223(6) 0.1071(5) 0.0022(3) 0.0553(12) Uani 1 1 d . . . . .
H20A H 0.541036 0.149039 -0.029871 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.641135 0.018094 -0.009336 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.715892 0.140819 -0.016949 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.8616(5) 0.1767(4) 0.3079(3) 0.0452(11) Uani 1 1 d . . . . .
H21A H 0.928382 0.094663 0.308916 0.054 Uiso 1 1 calc R . . . .
H21B H 0.774485 0.175932 0.355134 0.054 Uiso 1 1 calc R . . . .
C22 C 0.9505(6) 0.2736(6) 0.3290(3) 0.0601(14) Uani 1 1 d . . . . .
H22A H 1.038917 0.274375 0.283724 0.090 Uiso 1 1 calc GR . . . .
H22B H 0.985420 0.254126 0.385844 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.884773 0.355230 0.330981 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.9185(5) 0.1709(4) 0.1460(3) 0.0409(10) Uani 1 1 d . . . . .
H23A H 0.991777 0.228234 0.146654 0.049 Uiso 1 1 calc R . . . .
H23B H 0.866930 0.191418 0.093606 0.049 Uiso 1 1 calc R . . . .
C24 C 1.0056(6) 0.0399(4) 0.1385(3) 0.0544(12) Uani 1 1 d . . . . .
H24A H 1.075285 0.031475 0.083188 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.933699 -0.017897 0.139942 0.082 Uiso 1 1 calc GR . . . .
H24C H 1.064411 0.021177 0.187359 0.082 Uiso 1 1 calc GR . . . .


_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
Ge N6 1.810(3) . ?
Ge N7 1.815(3) . ?
Ge C3 1.936(4) . ?
Ge C8 1.938(4) . ?
S1 C2 1.679(4) . ?
S2 C7 1.684(4) . ?
P N5 1.689(3) . ?
P C1 1.835(4) . ?
P C6 1.830(4) . ?
N1 C1 1.396(5) . ?
N1 C2 1.371(5) . ?
N1 C4 1.460(5) . ?
N2 C2 1.356(5) . ?
N2 C3 1.403(5) . ?
N2 C5 1.450(5) . ?
N3 C6 1.402(5) . ?
N3 C7 1.361(5) . ?
N3 C9 1.454(5) . ?
N4 C7 1.365(5) . ?
N4 C8 1.398(5) . ?
N4 C10 1.463(5) . ?
N5 C11 1.489(5) . ?
N5 C14 1.487(5) . ?
N6 C17 1.468(5) . ?
N6 C19 1.474(5) . ?
N7 C21 1.451(5) . ?
N7 C23 1.481(5) . ?
C1 C3 1.376(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.366(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.531(6) . ?
C11 C13 1.519(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(6) . ?
C14 C16 1.523(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.523(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.509(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N6 Ge N7 105.19(15) . . ?
N6 Ge C3 118.23(16) . . ?
N6 Ge C8 107.45(15) . . ?
N7 Ge C3 109.47(15) . . ?
N7 Ge C8 118.76(15) . . ?
C3 Ge C8 98.39(15) . . ?
N5 P C1 105.08(17) . . ?
N5 P C6 103.06(16) . . ?
C6 P C1 98.69(16) . . ?
C1 N1 C4 126.3(3) . . ?
C2 N1 C1 110.5(3) . . ?
C2 N1 C4 123.2(3) . . ?
C2 N2 C3 111.2(3) . . ?
C2 N2 C5 123.1(3) . . ?
C3 N2 C5 125.7(3) . . ?
C6 N3 C9 125.5(3) . . ?
C7 N3 C6 110.7(3) . . ?
C7 N3 C9 123.7(3) . . ?
C7 N4 C8 110.4(3) . . ?
C7 N4 C10 123.5(3) . . ?
C8 N4 C10 126.1(3) . . ?
C11 N5 P 120.0(3) . . ?
C14 N5 P 118.7(3) . . ?
C14 N5 C11 119.6(3) . . ?
C17 N6 Ge 117.3(3) . . ?
C17 N6 C19 115.6(3) . . ?
C19 N6 Ge 121.1(3) . . ?
C21 N7 Ge 118.4(3) . . ?
C21 N7 C23 115.8(3) . . ?
C23 N7 Ge 117.5(3) . . ?
N1 C1 P 119.5(3) . . ?
C3 C1 P 133.3(3) . . ?
C3 C1 N1 106.9(3) . . ?
N1 C2 S1 127.6(3) . . ?
N2 C2 S1 127.1(3) . . ?
N2 C2 N1 105.4(3) . . ?
N2 C3 Ge 126.5(3) . . ?
C1 C3 Ge 127.1(3) . . ?
C1 C3 N2 106.0(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 P 119.9(3) . . ?
C8 C6 P 133.7(3) . . ?
C8 C6 N3 106.4(3) . . ?
N3 C7 S2 127.7(3) . . ?
N3 C7 N4 105.5(3) . . ?
N4 C7 S2 126.8(3) . . ?
N4 C8 Ge 125.1(3) . . ?
C6 C8 Ge 127.8(3) . . ?
C6 C8 N4 107.0(3) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11 108.1 . . ?
N5 C11 C12 112.1(3) . . ?
N5 C11 C13 111.9(4) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C13 C11 C12 108.4(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14 105.7 . . ?
N5 C14 C15 113.5(3) . . ?
N5 C14 C16 113.1(4) . . ?
C15 C14 H14 105.7 . . ?
C15 C14 C16 112.2(4) . . ?
C16 C14 H14 105.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 109.0 . . ?
N6 C17 H17B 109.0 . . ?
N6 C17 C18 112.9(4) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.2 . . ?
N6 C19 H19B 109.2 . . ?
N6 C19 C20 112.2(4) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 H21A 108.2 . . ?
N7 C21 H21B 108.2 . . ?
N7 C21 C22 116.5(4) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 108.8 . . ?
N7 C23 H23B 108.8 . . ?
N7 C23 C24 113.7(4) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_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_2c
_database_code_depnum_ccdc_archive 'CCDC 2330269'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        SKARR-8
_chemical_formula_moiety         'C46 H56 Cl Ge N5 S2, C7 H8'
_chemical_formula_sum            'C53 H64 Cl Ge N5 S2'
_chemical_formula_weight         943.25
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.74459(15)
_cell_length_b                   26.5970(5)
_cell_length_c                   17.9341(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.1421(11)
_cell_angle_gamma                90.00
_cell_volume                     4969.76(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66894
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.01
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.6023
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66889
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.469
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_type              ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8282
_reflns_number_total             9383
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+2.9195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0706
_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.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C24(H24), C27(H27), C29(H29),
 C36(H36), C38(H38), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C53(H53A,H53B,
 H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ge Ge 0.42529(2) 0.58384(2) 0.16350(2) 0.01329(5) Uani 1 1 d . . . . .
Cl Cl 0.31778(4) 0.55970(2) 0.04983(2) 0.02000(9) Uani 1 1 d . . . . .
S1 S -0.00148(4) 0.67492(2) 0.25100(2) 0.01981(9) Uani 1 1 d . . . . .
S2 S 0.69833(4) 0.43226(2) 0.36357(2) 0.02396(10) Uani 1 1 d . . . . .
N1 N 0.18316(12) 0.62766(5) 0.19587(7) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.25226(12) 0.65610(5) 0.31220(7) 0.0140(3) Uani 1 1 d . . . . .
N3 N 0.56603(12) 0.50943(5) 0.27990(7) 0.0152(3) Uani 1 1 d . . . . .
N4 N 0.57552(12) 0.44231(5) 0.21206(7) 0.0158(3) Uani 1 1 d . . . . .
N5 N 0.54769(13) 0.62814(5) 0.15625(8) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.31405(14) 0.61537(5) 0.21929(9) 0.0143(3) Uani 1 1 d . . . . .
C2 C 0.14437(15) 0.65276(5) 0.25314(8) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.35503(15) 0.63367(5) 0.29155(9) 0.0148(3) Uani 1 1 d . . . . .
H3 H 0.440074 0.631479 0.322824 0.018 Uiso 1 1 calc R . . . .
C4 C 0.09558(14) 0.61360(6) 0.12458(8) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.08396(15) 0.64451(6) 0.06043(9) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.00319(15) 0.62819(6) -0.00835(9) 0.0182(3) Uani 1 1 d . . . . .
H6 H -0.005925 0.648387 -0.053056 0.022 Uiso 1 1 calc R . . . .
C7 C -0.06445(16) 0.58328(6) -0.01357(9) 0.0198(3) Uani 1 1 d . . . . .
C8 C -0.05268(16) 0.55426(6) 0.05241(9) 0.0200(3) Uani 1 1 d . . . . .
H8 H -0.099988 0.523852 0.049586 0.024 Uiso 1 1 calc R . . . .
C9 C 0.02713(15) 0.56895(6) 0.12248(9) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.15694(18) 0.69318(6) 0.06528(10) 0.0248(4) Uani 1 1 d . . . . .
H10A H 0.247182 0.686087 0.067238 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.151093 0.711392 0.111806 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.120060 0.713769 0.019941 0.037 Uiso 1 1 calc GR . . . .
C11 C -0.15183(18) 0.56698(7) -0.08907(10) 0.0274(4) Uani 1 1 d . . . . .
H11A H -0.230808 0.586969 -0.099382 0.041 Uiso 1 1 calc GR . . . .
H11B H -0.173051 0.531305 -0.086257 0.041 Uiso 1 1 calc GR . . . .
H11C H -0.108310 0.572081 -0.130548 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.03814(18) 0.53803(6) 0.19426(10) 0.0249(4) Uani 1 1 d . . . . .
H12A H -0.013778 0.507491 0.181635 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.007245 0.557727 0.232285 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.128112 0.528770 0.215511 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.25740(14) 0.67790(6) 0.38636(8) 0.0146(3) Uani 1 1 d . . . . .
C14 C 0.30827(15) 0.72606(6) 0.40169(9) 0.0188(3) Uani 1 1 d . . . . .
C15 C 0.31862(16) 0.74562(6) 0.47506(10) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.352237 0.778517 0.486613 0.025 Uiso 1 1 calc R . . . .
C16 C 0.28098(15) 0.71816(6) 0.53168(9) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.22806(15) 0.67050(6) 0.51327(9) 0.0175(3) Uani 1 1 d . . . . .
H17 H 0.200181 0.651845 0.551361 0.021 Uiso 1 1 calc R . . . .
C18 C 0.21501(15) 0.64958(6) 0.44082(9) 0.0154(3) Uani 1 1 d . . . . .
C19 C 0.35171(19) 0.75559(6) 0.34096(10) 0.0279(4) Uani 1 1 d . . . . .
H19A H 0.434628 0.742640 0.335879 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.360628 0.791114 0.355812 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.288129 0.752225 0.291698 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.30015(19) 0.73807(7) 0.61236(10) 0.0301(4) Uani 1 1 d . . . . .
H20A H 0.230761 0.725959 0.634429 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.299396 0.774905 0.611254 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.382765 0.726279 0.643866 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.15675(16) 0.59816(6) 0.42180(9) 0.0193(3) Uani 1 1 d . . . . .
H21A H 0.067201 0.601655 0.392796 0.029 Uiso 1 1 calc GR . . . .
H21B H 0.160150 0.579642 0.469497 0.029 Uiso 1 1 calc GR . . . .
H21C H 0.205047 0.579756 0.390732 0.029 Uiso 1 1 calc GR . . . .
C22 C 0.49916(14) 0.52026(6) 0.20398(9) 0.0152(3) Uani 1 1 d . . . . .
C23 C 0.61391(15) 0.46134(6) 0.28527(9) 0.0163(3) Uani 1 1 d . . . . .
C24 C 0.50649(15) 0.47812(6) 0.16303(9) 0.0169(3) Uani 1 1 d . . . . .
H24 H 0.470261 0.473849 0.109530 0.020 Uiso 1 1 calc R . . . .
C25 C 0.57339(15) 0.54127(6) 0.34593(8) 0.0155(3) Uani 1 1 d . . . . .
C26 C 0.67087(15) 0.57711(6) 0.36430(9) 0.0172(3) Uani 1 1 d . . . . .
C27 C 0.67069(16) 0.60908(6) 0.42616(9) 0.0200(3) Uani 1 1 d . . . . .
H27 H 0.733569 0.634868 0.438420 0.024 Uiso 1 1 calc R . . . .
C28 C 0.58136(16) 0.60435(6) 0.47036(9) 0.0199(3) Uani 1 1 d . . . . .
C29 C 0.48992(16) 0.56615(6) 0.45234(9) 0.0186(3) Uani 1 1 d . . . . .
H29 H 0.430856 0.561642 0.483493 0.022 Uiso 1 1 calc R . . . .
C30 C 0.48338(15) 0.53442(6) 0.38950(9) 0.0169(3) Uani 1 1 d . . . . .
C31 C 0.77503(16) 0.57957(6) 0.32170(10) 0.0221(3) Uani 1 1 d . . . . .
H31A H 0.828572 0.609262 0.338475 0.033 Uiso 1 1 calc GR . . . .
H31B H 0.736342 0.581837 0.266345 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.828121 0.549225 0.332510 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.58325(18) 0.63967(7) 0.53663(10) 0.0270(4) Uani 1 1 d . . . . .
H32A H 0.512462 0.631309 0.560050 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.573465 0.674365 0.517700 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.665030 0.636241 0.575107 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.38185(16) 0.49440(6) 0.36857(9) 0.0209(3) Uani 1 1 d . . . . .
H33A H 0.325069 0.502048 0.318199 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.331605 0.493423 0.407387 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.422759 0.461671 0.366499 0.031 Uiso 1 1 calc GR . . . .
C34 C 0.60078(16) 0.39239(6) 0.18782(9) 0.0177(3) Uani 1 1 d . . . . .
C35 C 0.70204(16) 0.38604(6) 0.15288(9) 0.0196(3) Uani 1 1 d . . . . .
C36 C 0.71637(18) 0.33873(6) 0.12256(10) 0.0252(4) Uani 1 1 d . . . . .
H36 H 0.784394 0.333344 0.098159 0.030 Uiso 1 1 calc R . . . .
C37 C 0.63382(19) 0.29920(6) 0.12706(10) 0.0275(4) Uani 1 1 d . . . . .
C38 C 0.53797(19) 0.30671(6) 0.16548(10) 0.0266(4) Uani 1 1 d . . . . .
H38 H 0.483414 0.279465 0.170498 0.032 Uiso 1 1 calc R . . . .
C39 C 0.51963(17) 0.35332(6) 0.19698(9) 0.0219(3) Uani 1 1 d . . . . .
C40 C 0.79363(17) 0.42835(7) 0.15044(10) 0.0257(4) Uani 1 1 d . . . . .
H40A H 0.745623 0.457654 0.125523 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.855225 0.417788 0.121246 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.839779 0.437217 0.202961 0.038 Uiso 1 1 calc GR . . . .
C41 C 0.6452(2) 0.24904(7) 0.08946(12) 0.0416(5) Uani 1 1 d . . . . .
H41A H 0.588888 0.248727 0.037447 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.619811 0.222062 0.119923 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.734229 0.243839 0.086661 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.41826(18) 0.36047(7) 0.24110(11) 0.0311(4) Uani 1 1 d . . . . .
H42A H 0.459461 0.364936 0.295804 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.362442 0.330834 0.234400 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.366928 0.390308 0.221787 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.53669(16) 0.68232(6) 0.16930(9) 0.0195(3) Uani 1 1 d . . . . .
H43A H 0.449584 0.689695 0.175709 0.023 Uiso 1 1 calc R . . . .
H43B H 0.547885 0.700942 0.123582 0.023 Uiso 1 1 calc R . . . .
C44 C 0.63560(17) 0.70065(6) 0.23993(10) 0.0234(4) Uani 1 1 d . . . . .
H44A H 0.721891 0.692068 0.234927 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.620182 0.684483 0.285953 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.628454 0.737198 0.244411 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.64714(16) 0.61365(6) 0.11662(10) 0.0222(3) Uani 1 1 d . . . . .
H45A H 0.658656 0.576730 0.120391 0.027 Uiso 1 1 calc R . . . .
H45B H 0.729381 0.629320 0.143631 0.027 Uiso 1 1 calc R . . . .
C46 C 0.61762(19) 0.62870(8) 0.03190(11) 0.0331(4) Uani 1 1 d . . . . .
H46A H 0.537763 0.612520 0.004152 0.050 Uiso 1 1 calc GR . . . .
H46B H 0.688109 0.617936 0.009757 0.050 Uiso 1 1 calc GR . . . .
H46C H 0.608042 0.665297 0.027458 0.050 Uiso 1 1 calc GR . . . .
C47 C 0.93025(16) 0.58580(7) 0.61059(11) 0.0269(4) Uani 1 1 d . . . . .
C48 C 0.95165(17) 0.62948(7) 0.57305(10) 0.0281(4) Uani 1 1 d . . . . .
H48 H 0.968749 0.627192 0.523631 0.034 Uiso 1 1 calc R . . . .
C49 C 0.94849(18) 0.67622(7) 0.60636(11) 0.0296(4) Uani 1 1 d . . . . .
H49 H 0.964209 0.705626 0.580005 0.036 Uiso 1 1 calc R . . . .
C50 C 0.92251(19) 0.68024(7) 0.67794(11) 0.0307(4) Uani 1 1 d . . . . .
H50 H 0.919358 0.712317 0.700716 0.037 Uiso 1 1 calc R . . . .
C51 C 0.90124(19) 0.63724(7) 0.71589(11) 0.0322(4) Uani 1 1 d . . . . .
H51 H 0.883872 0.639703 0.765217 0.039 Uiso 1 1 calc R . . . .
C52 C 0.90501(18) 0.59053(7) 0.68264(11) 0.0298(4) Uani 1 1 d . . . . .
H52 H 0.890116 0.561225 0.709479 0.036 Uiso 1 1 calc R . . . .
C53 C 0.9372(2) 0.53514(8) 0.57466(15) 0.0464(6) Uani 1 1 d . . . . .
H53A H 0.872820 0.533250 0.525511 0.070 Uiso 1 1 calc GR . . . .
H53B H 0.920464 0.508819 0.609191 0.070 Uiso 1 1 calc GR . . . .
H53C H 1.022937 0.530325 0.565869 0.070 Uiso 1 1 calc GR . . . .


_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
Ge Cl 2.1798(4) . ?
Ge N5 1.7939(13) . ?
Ge C1 1.9280(15) . ?
Ge C22 1.9326(15) . ?
S1 C2 1.6658(15) . ?
S2 C23 1.6644(16) . ?
N1 C1 1.404(2) . ?
N1 C2 1.3724(19) . ?
N1 C4 1.4395(19) . ?
N2 C2 1.369(2) . ?
N2 C3 1.3828(19) . ?
N2 C13 1.4394(19) . ?
N3 C22 1.4054(19) . ?
N3 C23 1.3734(19) . ?
N3 C25 1.4421(19) . ?
N4 C23 1.373(2) . ?
N4 C24 1.3828(19) . ?
N4 C34 1.4433(19) . ?
N5 C43 1.470(2) . ?
N5 C45 1.472(2) . ?
C1 C3 1.353(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 C9 1.393(2) . ?
C5 C6 1.393(2) . ?
C5 C10 1.505(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 C8 1.393(2) . ?
C7 C11 1.510(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 C12 1.508(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(2) . ?
C13 C18 1.395(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.506(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 C17 1.396(2) . ?
C16 C20 1.507(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 C21 1.508(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.353(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C25 C30 1.396(2) . ?
C26 C27 1.398(2) . ?
C26 C31 1.503(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(2) . ?
C28 C29 1.395(2) . ?
C28 C32 1.511(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(2) . ?
C30 C33 1.505(2) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.392(2) . ?
C34 C39 1.392(2) . ?
C35 C36 1.394(2) . ?
C35 C40 1.503(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.386(3) . ?
C37 C41 1.513(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(2) . ?
C39 C42 1.507(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.528(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.390(3) . ?
C47 C52 1.389(3) . ?
C47 C53 1.503(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
N5 Ge Cl 110.86(4) . . ?
N5 Ge C1 108.08(6) . . ?
N5 Ge C22 111.15(6) . . ?
C1 Ge Cl 111.06(5) . . ?
C1 Ge C22 115.81(6) . . ?
C22 Ge Cl 99.72(5) . . ?
C1 N1 C4 126.49(12) . . ?
C2 N1 C1 110.76(12) . . ?
C2 N1 C4 122.61(12) . . ?
C2 N2 C3 110.21(12) . . ?
C2 N2 C13 125.11(13) . . ?
C3 N2 C13 124.63(13) . . ?
C22 N3 C25 125.99(12) . . ?
C23 N3 C22 110.66(12) . . ?
C23 N3 C25 123.02(12) . . ?
C23 N4 C24 110.08(12) . . ?
C23 N4 C34 126.33(13) . . ?
C24 N4 C34 123.59(13) . . ?
C43 N5 Ge 122.93(10) . . ?
C43 N5 C45 115.45(13) . . ?
C45 N5 Ge 119.65(10) . . ?
N1 C1 Ge 130.43(11) . . ?
C3 C1 Ge 123.74(12) . . ?
C3 C1 N1 105.69(13) . . ?
N1 C2 S1 127.65(12) . . ?
N2 C2 S1 127.52(11) . . ?
N2 C2 N1 104.83(12) . . ?
N2 C3 H3 125.7 . . ?
C1 C3 N2 108.50(13) . . ?
C1 C3 H3 125.7 . . ?
C5 C4 N1 119.14(13) . . ?
C9 C4 N1 118.15(13) . . ?
C9 C4 C5 122.70(14) . . ?
C4 C5 C10 121.27(14) . . ?
C6 C5 C4 117.24(14) . . ?
C6 C5 C10 121.48(14) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.01(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.80(15) . . ?
C6 C7 C11 120.50(15) . . ?
C8 C7 C11 120.67(15) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.29(15) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 117.91(14) . . ?
C4 C9 C12 120.76(14) . . ?
C8 C9 C12 121.33(14) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 118.50(14) . . ?
C14 C13 C18 122.52(14) . . ?
C18 C13 N2 118.95(13) . . ?
C13 C14 C15 117.80(15) . . ?
C13 C14 C19 120.84(14) . . ?
C15 C14 C19 121.37(15) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.58(15) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 118.63(14) . . ?
C15 C16 C20 121.43(15) . . ?
C17 C16 C20 119.91(15) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.84(15) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C21 121.31(14) . . ?
C17 C18 C13 117.59(14) . . ?
C17 C18 C21 121.09(14) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 Ge 127.53(11) . . ?
C24 C22 Ge 126.44(12) . . ?
C24 C22 N3 105.81(13) . . ?
N3 C23 S2 127.55(12) . . ?
N4 C23 S2 127.58(12) . . ?
N4 C23 N3 104.86(13) . . ?
N4 C24 H24 125.7 . . ?
C22 C24 N4 108.59(13) . . ?
C22 C24 H24 125.7 . . ?
C26 C25 N3 118.85(14) . . ?
C26 C25 C30 122.69(14) . . ?
C30 C25 N3 118.46(14) . . ?
C25 C26 C27 117.16(15) . . ?
C25 C26 C31 121.29(14) . . ?
C27 C26 C31 121.49(15) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.12(15) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 118.59(15) . . ?
C27 C28 C32 120.86(15) . . ?
C29 C28 C32 120.55(15) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.40(15) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 117.90(14) . . ?
C25 C30 C33 120.80(14) . . ?
C29 C30 C33 121.30(14) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 118.18(14) . . ?
C39 C34 N4 118.81(14) . . ?
C39 C34 C35 122.93(15) . . ?
C34 C35 C36 117.26(15) . . ?
C34 C35 C40 120.77(14) . . ?
C36 C35 C40 121.95(15) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.80(16) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C41 121.24(18) . . ?
C38 C37 C36 118.80(15) . . ?
C38 C37 C41 119.94(18) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.63(16) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 117.44(16) . . ?
C34 C39 C42 121.46(15) . . ?
C38 C39 C42 121.08(16) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 H43A 109.1 . . ?
N5 C43 H43B 109.1 . . ?
N5 C43 C44 112.32(13) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 108.7 . . ?
N5 C45 H45B 108.7 . . ?
N5 C45 C46 114.38(14) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
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 . . ?
C48 C47 C53 120.67(18) . . ?
C52 C47 C48 117.89(16) . . ?
C52 C47 C53 121.42(18) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.17(17) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.15(17) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.32(17) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.45(18) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.02(17) . . ?
C51 C52 H52 119.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 2330272'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        SKARR-18
_chemical_formula_moiety         'C43 H46 Cl Ge N4 P S2, 2(C4 H8 O)'
_chemical_formula_sum            'C51 H62 Cl Ge N4 O2 P S2'
_chemical_formula_weight         966.17
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   13.9471(11)
_cell_length_b                   14.1197(13)
_cell_length_c                   14.5100(12)
_cell_angle_alpha                70.439(7)
_cell_angle_beta                 78.468(6)
_cell_angle_gamma                66.212(7)
_cell_volume                     2456.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6748
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.08
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.6334
_exptl_absorpt_correction_T_min  0.1228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.5668
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            113633
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.748
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 2359 frames, detector distance = 40 mm

Twin law determined via inspection of the reciprocal space-group    
Twin law for transforming hkl(1) to hkl(2):    1.01345 -0.00596 -0.05248
                                               0.02141  0.98750  0.01575
                                               0.07359 -0.04353  0.99736
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26684
_reflns_number_total             113633
_reflns_special_details          
;
 _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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.189.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.11.0 (STOE, 2022)
X-Area LANA 2.7.9.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         113633
_refine_ls_number_restraints     525
_refine_ls_R_factor_all          0.3739
_refine_ls_R_factor_gt           0.1397
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3069
_refine_ls_wR_factor_ref         0.4121
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.586(3)
 0.414(3)
2. 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
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C18(H18), C20(H20), C27(H27), C29(H29), C36(H36), C38(H38)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ge Ge 0.38712(16) 0.2415(2) 0.59368(15) 0.0542(7) Uani 1 1 d . U . . .
Cl1 Cl 0.5615(4) 0.4455(5) 0.6268(4) 0.0816(16) Uani 1 1 d . U . . .
S1 S 0.3678(4) 0.1878(4) 1.0023(3) 0.0593(13) Uani 1 1 d . U . . .
S2 S 0.7420(4) 0.1151(4) 0.3486(3) 0.0636(14) Uani 1 1 d . U . . .
P1 P 0.6149(4) 0.2792(5) 0.6626(3) 0.0624(14) Uani 1 1 d . U . . .
N1 N 0.4952(10) 0.2384(12) 0.8383(9) 0.050(3) Uani 1 1 d . U . . .
N2 N 0.3654(10) 0.2061(12) 0.8088(10) 0.052(3) Uani 1 1 d . U . . .
N3 N 0.6875(10) 0.2174(12) 0.4902(10) 0.053(3) Uani 1 1 d . U . . .
N4 N 0.5528(10) 0.2128(12) 0.4423(9) 0.052(3) Uani 1 1 d . U . . .
C1 C 0.4102(13) 0.2100(16) 0.8845(13) 0.054(4) Uani 1 1 d . U . . .
C2 C 0.5013(12) 0.2521(15) 0.7379(12) 0.051(4) Uani 1 1 d . U . . .
C3 C 0.4218(13) 0.2284(17) 0.7180(13) 0.058(4) Uani 1 1 d . U . . .
C4 C 0.5989(13) 0.2582(15) 0.5534(12) 0.052(4) Uani 1 1 d . U . . .
C5 C 0.5172(13) 0.2554(14) 0.5187(12) 0.050(4) Uani 1 1 d . U . . .
C6 C 0.6606(12) 0.1820(15) 0.4251(12) 0.051(4) Uani 1 1 d . U . . .
C7 C 0.5632(13) 0.2562(15) 0.8881(12) 0.051(3) Uani 1 1 d . U . . .
C8 C 0.6606(13) 0.1725(16) 0.9129(12) 0.056(3) Uani 1 1 d . U . . .
C9 C 0.7281(15) 0.1921(19) 0.9576(14) 0.067(4) Uani 1 1 d . U . . .
H9 H 0.793711 0.137126 0.976851 0.080 Uiso 1 1 calc R . . . .
C10 C 0.6983(15) 0.2947(19) 0.9741(13) 0.067(4) Uani 1 1 d . U . . .
C11 C 0.5997(14) 0.3728(17) 0.9493(13) 0.063(4) Uani 1 1 d . U . . .
H11 H 0.579091 0.440315 0.962075 0.075 Uiso 1 1 calc R . . . .
C12 C 0.5317(14) 0.3543(15) 0.9067(12) 0.053(3) Uani 1 1 d . U . . .
C13 C 0.6919(15) 0.0655(16) 0.8965(14) 0.068(5) Uani 1 1 d . U . . .
H13A H 0.719433 0.069699 0.828148 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.630586 0.044245 0.910034 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.746305 0.011983 0.940273 0.103 Uiso 1 1 calc GR . . . .
C14 C 0.7739(16) 0.313(2) 1.0228(17) 0.094(8) Uani 1 1 d . U . . .
H14A H 0.758834 0.292722 1.094150 0.142 Uiso 1 1 calc GR . . . .
H14B H 0.764976 0.389897 0.999538 0.142 Uiso 1 1 calc GR . . . .
H14C H 0.846284 0.269599 1.006114 0.142 Uiso 1 1 calc GR . . . .
C15 C 0.4245(14) 0.4378(16) 0.8786(13) 0.062(4) Uani 1 1 d . U . . .
H15A H 0.369893 0.411427 0.918333 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.418011 0.450817 0.808999 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.416072 0.505333 0.890244 0.093 Uiso 1 1 calc GR . . . .
C16 C 0.2766(13) 0.1745(16) 0.8207(13) 0.058(4) Uani 1 1 d . U . . .
C17 C 0.1767(13) 0.2519(15) 0.8237(12) 0.053(4) Uani 1 1 d . U . . .
C18 C 0.0923(14) 0.2219(17) 0.8285(12) 0.058(4) Uani 1 1 d . U . . .
H18 H 0.022920 0.273656 0.830229 0.070 Uiso 1 1 calc R . . . .
C19 C 0.1072(14) 0.1165(17) 0.8310(13) 0.060(4) Uani 1 1 d . U . . .
C20 C 0.2062(13) 0.0454(16) 0.8277(12) 0.056(4) Uani 1 1 d . U . . .
H20 H 0.216188 -0.024902 0.826575 0.068 Uiso 1 1 calc R . . . .
C21 C 0.2954(13) 0.0680(15) 0.8256(11) 0.049(3) Uani 1 1 d . U . . .
C22 C 0.1595(15) 0.3657(16) 0.8217(14) 0.068(5) Uani 1 1 d . U . . .
H22A H 0.167128 0.366395 0.887129 0.102 Uiso 1 1 calc GR . . . .
H22B H 0.088755 0.414016 0.802068 0.102 Uiso 1 1 calc GR . . . .
H22C H 0.211651 0.390112 0.774573 0.102 Uiso 1 1 calc GR . . . .
C23 C 0.0125(15) 0.086(2) 0.8354(16) 0.077(6) Uani 1 1 d . U . . .
H23A H 0.036468 0.016947 0.819916 0.115 Uiso 1 1 calc GR . . . .
H23B H -0.036412 0.142060 0.787625 0.115 Uiso 1 1 calc GR . . . .
H23C H -0.023100 0.078649 0.901422 0.115 Uiso 1 1 calc GR . . . .
C24 C 0.4038(14) -0.0161(16) 0.8268(13) 0.062(4) Uani 1 1 d . U . . .
H24A H 0.447450 0.009469 0.769813 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.400145 -0.083024 0.824299 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.434812 -0.029666 0.887088 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.4848(12) 0.1966(15) 0.3916(12) 0.050(4) Uani 1 1 d . U . . .
C26 C 0.4137(12) 0.1464(14) 0.4493(12) 0.051(4) Uani 1 1 d . U . . .
C27 C 0.3460(13) 0.1317(16) 0.4013(13) 0.059(4) Uani 1 1 d . U . . .
H27 H 0.301920 0.093624 0.439291 0.070 Uiso 1 1 calc R . . . .
C28 C 0.3400(14) 0.1706(17) 0.2993(13) 0.061(4) Uani 1 1 d . U . . .
C29 C 0.4068(14) 0.2276(17) 0.2464(13) 0.061(5) Uani 1 1 d . U . . .
H29 H 0.404200 0.256533 0.177224 0.073 Uiso 1 1 calc R . . . .
C30 C 0.4756(13) 0.2426(16) 0.2920(13) 0.056(4) Uani 1 1 d . U . . .
C31 C 0.4101(15) 0.1088(16) 0.5585(12) 0.060(4) Uani 1 1 d . U . . .
H31A H 0.477061 0.050640 0.581585 0.073 Uiso 1 1 calc R . . . .
H31B H 0.351675 0.082457 0.586610 0.073 Uiso 1 1 calc R . . . .
C32 C 0.5360(16) 0.3145(18) 0.2310(13) 0.070(5) Uani 1 1 d . U . . .
H32A H 0.610035 0.269826 0.220933 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.530804 0.365562 0.265496 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.506225 0.354400 0.167314 0.105 Uiso 1 1 calc GR . . . .
C33 C 0.2655(15) 0.1599(19) 0.2474(13) 0.068(5) Uani 1 1 d . U . . .
H33A H 0.296264 0.089995 0.233188 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.250924 0.218050 0.185771 0.102 Uiso 1 1 calc GR . . . .
H33C H 0.199843 0.164658 0.288723 0.102 Uiso 1 1 calc GR . . . .
C34 C 0.7891(13) 0.2195(16) 0.4921(12) 0.054(4) Uani 1 1 d . U . . .
C35 C 0.8095(14) 0.3135(16) 0.4360(12) 0.057(4) Uani 1 1 d . U . . .
C36 C 0.9077(16) 0.317(2) 0.4430(16) 0.077(5) Uani 1 1 d . U . . .
H36 H 0.923861 0.379185 0.406710 0.093 Uiso 1 1 calc R . . . .
C37 C 0.9779(16) 0.233(2) 0.5004(17) 0.079(5) Uani 1 1 d . U . . .
C38 C 0.9609(15) 0.137(2) 0.5535(16) 0.077(5) Uani 1 1 d . U . . .
H38 H 1.013790 0.077233 0.591013 0.092 Uiso 1 1 calc R . . . .
C39 C 0.8609(14) 0.1316(17) 0.5495(14) 0.065(4) Uani 1 1 d . U . . .
C40 C 0.7291(16) 0.4020(17) 0.3721(15) 0.075(5) Uani 1 1 d . U . . .
H40A H 0.666630 0.433371 0.412749 0.113 Uiso 1 1 calc GR . . . .
H40B H 0.709995 0.373640 0.328343 0.113 Uiso 1 1 calc GR . . . .
H40C H 0.757440 0.457807 0.333014 0.113 Uiso 1 1 calc GR . . . .
C41 C 1.0863(17) 0.236(3) 0.509(2) 0.119(9) Uani 1 1 d . U . . .
H41A H 1.126032 0.242922 0.445204 0.178 Uiso 1 1 calc GR . . . .
H41B H 1.126088 0.169400 0.556452 0.178 Uiso 1 1 calc GR . . . .
H41C H 1.074856 0.298085 0.532247 0.178 Uiso 1 1 calc GR . . . .
C42 C 0.8404(16) 0.0309(18) 0.6048(16) 0.079(6) Uani 1 1 d . U . . .
H42A H 0.774963 0.048470 0.646753 0.119 Uiso 1 1 calc GR . . . .
H42B H 0.898718 -0.019192 0.645601 0.119 Uiso 1 1 calc GR . . . .
H42C H 0.833900 -0.002912 0.558524 0.119 Uiso 1 1 calc GR . . . .
C43 C 0.2551(13) 0.3599(17) 0.5529(13) 0.062(4) Uani 1 1 d . U . . .
H43A H 0.198442 0.351781 0.603434 0.093 Uiso 1 1 calc GR . . . .
H43B H 0.238641 0.358305 0.490968 0.093 Uiso 1 1 calc GR . . . .
H43C H 0.262055 0.428847 0.543826 0.093 Uiso 1 1 calc GR . . . .
O1 O 0.9274(17) 0.509(2) 0.6855(19) 0.148(8) Uani 1 1 d . U . . .
C44 C 0.842(2) 0.527(3) 0.760(3) 0.124(8) Uani 1 1 d . U . . .
H44A H 0.813742 0.603606 0.760866 0.149 Uiso 1 1 calc R . . . .
H44B H 0.865835 0.480364 0.825707 0.149 Uiso 1 1 calc R . . . .
C45 C 0.763(2) 0.499(3) 0.731(2) 0.116(8) Uani 1 1 d . U . . .
H45A H 0.716260 0.562300 0.684790 0.139 Uiso 1 1 calc R . . . .
H45B H 0.720762 0.471730 0.789113 0.139 Uiso 1 1 calc R . . . .
C46 C 0.833(2) 0.412(3) 0.682(3) 0.126(9) Uani 1 1 d . U . . .
H46A H 0.851701 0.339493 0.730766 0.151 Uiso 1 1 calc R . . . .
H46B H 0.797026 0.412276 0.629648 0.151 Uiso 1 1 calc R . . . .
C47 C 0.926(2) 0.439(3) 0.642(2) 0.122(8) Uani 1 1 d . U . . .
H47A H 0.990101 0.373046 0.654922 0.146 Uiso 1 1 calc R . . . .
H47B H 0.923751 0.472062 0.570311 0.146 Uiso 1 1 calc R . . . .
O2 O -0.0374(18) 0.2204(19) 0.2264(17) 0.155(8) Uani 1 1 d . U . . .
C48 C -0.042(2) 0.333(3) 0.173(2) 0.121(8) Uani 1 1 d . U . . .
H48A H -0.015492 0.361346 0.212089 0.145 Uiso 1 1 calc R . . . .
H48B H -0.115612 0.382023 0.158640 0.145 Uiso 1 1 calc R . . . .
C49 C 0.027(2) 0.326(3) 0.0767(19) 0.110(7) Uani 1 1 d . U . . .
H49A H -0.014364 0.369820 0.018768 0.132 Uiso 1 1 calc R . . . .
H49B H 0.085861 0.350027 0.072144 0.132 Uiso 1 1 calc R . . . .
C50 C 0.0661(19) 0.207(3) 0.0857(17) 0.098(6) Uani 1 1 d . U . . .
H50A H 0.029872 0.194987 0.041224 0.118 Uiso 1 1 calc R . . . .
H50B H 0.142511 0.180799 0.066810 0.118 Uiso 1 1 calc R . . . .
C51 C 0.048(2) 0.155(2) 0.1765(16) 0.088(6) Uani 1 1 d . U . . .
H51A H 0.111555 0.127290 0.212022 0.106 Uiso 1 1 calc R . . . .
H51B H 0.032096 0.092555 0.176919 0.106 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge C3 1.891(18) . ?
Ge C5 1.967(15) . ?
Ge C31 1.991(17) . ?
Ge C43 1.956(19) . ?
Cl1 P1 2.065(8) . ?
S1 C1 1.660(17) . ?
S2 C6 1.658(17) . ?
P1 C2 1.835(15) . ?
P1 C4 1.777(18) . ?
N1 C1 1.38(2) . ?
N1 C2 1.39(2) . ?
N1 C7 1.44(2) . ?
N2 C1 1.39(2) . ?
N2 C3 1.40(2) . ?
N2 C16 1.44(2) . ?
N3 C4 1.42(2) . ?
N3 C6 1.38(2) . ?
N3 C34 1.43(2) . ?
N4 C5 1.35(2) . ?
N4 C6 1.38(2) . ?
N4 C25 1.44(2) . ?
C2 C3 1.39(2) . ?
C4 C5 1.36(2) . ?
C7 C8 1.41(3) . ?
C7 C12 1.38(2) . ?
C8 C9 1.40(2) . ?
C8 C13 1.48(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(3) . ?
C10 C11 1.39(3) . ?
C10 C14 1.53(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.38(2) . ?
C12 C15 1.51(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.38(2) . ?
C16 C21 1.40(2) . ?
C17 C18 1.39(2) . ?
C17 C22 1.52(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.41(3) . ?
C19 C20 1.34(3) . ?
C19 C23 1.53(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.40(2) . ?
C21 C24 1.50(2) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.42(2) . ?
C25 C30 1.38(2) . ?
C26 C27 1.39(2) . ?
C26 C31 1.49(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.40(3) . ?
C28 C29 1.42(2) . ?
C28 C33 1.48(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.38(2) . ?
C30 C32 1.52(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.41(3) . ?
C34 C39 1.37(3) . ?
C35 C36 1.42(3) . ?
C35 C40 1.48(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.34(3) . ?
C37 C38 1.41(3) . ?
C37 C41 1.56(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.44(3) . ?
C39 C42 1.49(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1 C44 1.44(4) . ?
O1 C47 1.35(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.48(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.52(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.46(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O2 C48 1.50(4) . ?
O2 C51 1.41(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.54(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.51(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.31(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
C3 Ge C5 97.5(7) . . ?
C3 Ge C31 119.3(8) . . ?
C3 Ge C43 113.6(8) . . ?
C5 Ge C31 92.6(7) . . ?
C43 Ge C5 117.1(8) . . ?
C43 Ge C31 113.9(8) . . ?
C2 P1 Cl1 101.3(6) . . ?
C4 P1 Cl1 102.0(7) . . ?
C4 P1 C2 98.7(7) . . ?
C1 N1 C2 110.3(12) . . ?
C1 N1 C7 123.6(13) . . ?
C2 N1 C7 126.0(12) . . ?
C1 N2 C3 112.3(13) . . ?
C1 N2 C16 125.4(13) . . ?
C3 N2 C16 122.1(14) . . ?
C4 N3 C34 123.5(13) . . ?
C6 N3 C4 110.9(12) . . ?
C6 N3 C34 125.6(13) . . ?
C5 N4 C6 111.6(13) . . ?
C5 N4 C25 122.4(13) . . ?
C6 N4 C25 125.9(13) . . ?
N1 C1 S1 128.8(13) . . ?
N1 C1 N2 104.0(13) . . ?
N2 C1 S1 127.1(11) . . ?
N1 C2 P1 118.0(11) . . ?
C3 C2 P1 132.5(12) . . ?
C3 C2 N1 108.9(13) . . ?
N2 C3 Ge 127.8(12) . . ?
C2 C3 Ge 127.4(12) . . ?
C2 C3 N2 104.3(14) . . ?
N3 C4 P1 120.9(12) . . ?
C5 C4 P1 133.6(12) . . ?
C5 C4 N3 104.5(14) . . ?
N4 C5 Ge 117.5(11) . . ?
N4 C5 C4 109.3(14) . . ?
C4 C5 Ge 126.9(12) . . ?
N3 C6 S2 126.7(12) . . ?
N3 C6 N4 103.2(13) . . ?
N4 C6 S2 130.0(13) . . ?
C8 C7 N1 117.8(15) . . ?
C12 C7 N1 118.9(16) . . ?
C12 C7 C8 123.3(16) . . ?
C7 C8 C13 122.9(16) . . ?
C9 C8 C7 117.4(18) . . ?
C9 C8 C13 119.6(18) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C14 119(2) . . ?
C11 C10 C9 119.2(17) . . ?
C11 C10 C14 122(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(18) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C15 118.9(16) . . ?
C11 C12 C7 118.5(18) . . ?
C11 C12 C15 122.7(17) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.4(16) . . ?
C17 C16 C21 123.2(15) . . ?
C21 C16 N2 118.4(15) . . ?
C16 C17 C22 121.6(15) . . ?
C18 C17 C16 117.6(17) . . ?
C18 C17 C22 120.8(17) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(17) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C23 120.3(17) . . ?
C20 C19 C18 118.0(15) . . ?
C20 C19 C23 121.7(18) . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124.3(18) . . ?
C21 C20 H20 117.9 . . ?
C16 C21 C24 122.5(14) . . ?
C20 C21 C16 115.5(16) . . ?
C20 C21 C24 122.0(16) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 117.5(14) . . ?
C30 C25 N4 121.8(14) . . ?
C30 C25 C26 119.8(15) . . ?
C25 C26 C31 122.3(15) . . ?
C27 C26 C25 118.3(15) . . ?
C27 C26 C31 119.4(14) . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.8(15) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 116.2(15) . . ?
C27 C28 C33 123.7(15) . . ?
C29 C28 C33 120.1(17) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(17) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 120.0(16) . . ?
C25 C30 C32 121.4(15) . . ?
C29 C30 C32 118.6(16) . . ?
Ge C31 H31A 111.2 . . ?
Ge C31 H31B 111.2 . . ?
C26 C31 Ge 102.8(12) . . ?
C26 C31 H31A 111.2 . . ?
C26 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
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 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N3 118.2(17) . . ?
C39 C34 N3 118.8(16) . . ?
C39 C34 C35 123.0(16) . . ?
C34 C35 C36 117.6(19) . . ?
C34 C35 C40 119.1(16) . . ?
C36 C35 C40 123.3(18) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 123.0(19) . . ?
C36 C37 C41 121(2) . . ?
C38 C37 C41 116(2) . . ?
C37 C38 H38 121.0 . . ?
C37 C38 C39 118(2) . . ?
C39 C38 H38 121.0 . . ?
C34 C39 C38 118.0(19) . . ?
C34 C39 C42 122.6(17) . . ?
C38 C39 C42 119.4(19) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Ge C43 H43A 109.5 . . ?
Ge C43 H43B 109.5 . . ?
Ge C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 O1 C44 112(2) . . ?
O1 C44 H44A 111.0 . . ?
O1 C44 H44B 111.0 . . ?
O1 C44 C45 104(2) . . ?
H44A C44 H44B 109.0 . . ?
C45 C44 H44A 111.0 . . ?
C45 C44 H44B 111.0 . . ?
C44 C45 H45A 111.4 . . ?
C44 C45 H45B 111.4 . . ?
C44 C45 C46 102(2) . . ?
H45A C45 H45B 109.3 . . ?
C46 C45 H45A 111.4 . . ?
C46 C45 H45B 111.4 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 C45 104(3) . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
O1 C47 C46 108(3) . . ?
O1 C47 H47A 110.1 . . ?
O1 C47 H47B 110.1 . . ?
C46 C47 H47A 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C51 O2 C48 104.1(18) . . ?
O2 C48 H48A 110.6 . . ?
O2 C48 H48B 110.6 . . ?
O2 C48 C49 106(2) . . ?
H48A C48 H48B 108.7 . . ?
C49 C48 H48A 110.6 . . ?
C49 C48 H48B 110.6 . . ?
C48 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C50 C49 C48 102(2) . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 C49 109(2) . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
O2 C51 H51A 109.0 . . ?
O2 C51 H51B 109.0 . . ?
C50 C51 O2 113(3) . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 P1 C2 N1 -88.5(14) . . . . ?
Cl1 P1 C2 C3 101(2) . . . . ?
Cl1 P1 C4 N3 107.7(13) . . . . ?
Cl1 P1 C4 C5 -86(2) . . . . ?
P1 C2 C3 Ge -13(3) . . . . ?
P1 C2 C3 N2 174.3(15) . . . . ?
P1 C4 C5 Ge -15(3) . . . . ?
P1 C4 C5 N4 -166.3(15) . . . . ?
N1 C2 C3 Ge 175.8(14) . . . . ?
N1 C2 C3 N2 3(2) . . . . ?
N1 C7 C8 C9 177.3(14) . . . . ?
N1 C7 C8 C13 -5(2) . . . . ?
N1 C7 C12 C11 -176.3(14) . . . . ?
N1 C7 C12 C15 3(2) . . . . ?
N2 C16 C17 C18 175.8(14) . . . . ?
N2 C16 C17 C22 -4(2) . . . . ?
N2 C16 C21 C20 -174.1(14) . . . . ?
N2 C16 C21 C24 5(2) . . . . ?
N3 C4 C5 Ge 152.9(13) . . . . ?
N3 C4 C5 N4 2.0(19) . . . . ?
N3 C34 C35 C36 176.4(14) . . . . ?
N3 C34 C35 C40 -5(2) . . . . ?
N3 C34 C39 C38 -177.6(15) . . . . ?
N3 C34 C39 C42 4(3) . . . . ?
N4 C25 C26 C27 179.0(15) . . . . ?
N4 C25 C26 C31 -1(3) . . . . ?
N4 C25 C30 C29 -178.0(17) . . . . ?
N4 C25 C30 C32 -1(3) . . . . ?
C1 N1 C2 P1 -175.0(13) . . . . ?
C1 N1 C2 C3 -2(2) . . . . ?
C1 N1 C7 C8 100.6(19) . . . . ?
C1 N1 C7 C12 -81(2) . . . . ?
C1 N2 C3 Ge -175.6(14) . . . . ?
C1 N2 C3 C2 -3(2) . . . . ?
C1 N2 C16 C17 85(2) . . . . ?
C1 N2 C16 C21 -97(2) . . . . ?
C2 P1 C4 N3 -148.6(14) . . . . ?
C2 P1 C4 C5 18(2) . . . . ?
C2 N1 C1 S1 -178.3(15) . . . . ?
C2 N1 C1 N2 0.5(19) . . . . ?
C2 N1 C7 C8 -83(2) . . . . ?
C2 N1 C7 C12 95.4(19) . . . . ?
C3 N2 C1 S1 -179.6(16) . . . . ?
C3 N2 C1 N1 2(2) . . . . ?
C3 N2 C16 C17 -100(2) . . . . ?
C3 N2 C16 C21 78(2) . . . . ?
C4 P1 C2 N1 167.3(14) . . . . ?
C4 P1 C2 C3 -3(2) . . . . ?
C4 N3 C6 S2 -171.8(14) . . . . ?
C4 N3 C6 N4 6.5(18) . . . . ?
C4 N3 C34 C35 -86(2) . . . . ?
C4 N3 C34 C39 93(2) . . . . ?
C5 Ge C3 N2 -173.8(18) . . . . ?
C5 Ge C3 C2 15.2(19) . . . . ?
C5 N4 C6 S2 172.9(15) . . . . ?
C5 N4 C6 N3 -5.2(18) . . . . ?
C5 N4 C25 C26 -47(2) . . . . ?
C5 N4 C25 C30 122.4(18) . . . . ?
C6 N3 C4 P1 164.7(13) . . . . ?
C6 N3 C4 C5 -5.4(19) . . . . ?
C6 N3 C34 C35 90(2) . . . . ?
C6 N3 C34 C39 -91(2) . . . . ?
C6 N4 C5 Ge -152.0(12) . . . . ?
C6 N4 C5 C4 2(2) . . . . ?
C6 N4 C25 C26 128.4(17) . . . . ?
C6 N4 C25 C30 -62(2) . . . . ?
C7 N1 C1 S1 -1(3) . . . . ?
C7 N1 C1 N2 177.5(15) . . . . ?
C7 N1 C2 P1 8(2) . . . . ?
C7 N1 C2 C3 -179.3(17) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C7 C12 C11 2(2) . . . . ?
C8 C7 C12 C15 -178.9(15) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C8 C9 C10 C14 -179.9(16) . . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C10 C11 C12 C15 -179.7(16) . . . . ?
C12 C7 C8 C9 -1(2) . . . . ?
C12 C7 C8 C13 177.3(15) . . . . ?
C13 C8 C9 C10 -179.7(16) . . . . ?
C14 C10 C11 C12 -179.0(17) . . . . ?
C16 N2 C1 S1 -4(3) . . . . ?
C16 N2 C1 N1 176.8(16) . . . . ?
C16 N2 C3 Ge 9(3) . . . . ?
C16 N2 C3 C2 -178.3(16) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C16 C21 C20 4(2) . . . . ?
C17 C16 C21 C24 -177.2(16) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C17 C18 C19 C23 -179.4(16) . . . . ?
C18 C19 C20 C21 3(3) . . . . ?
C19 C20 C21 C16 -4(2) . . . . ?
C19 C20 C21 C24 177.0(16) . . . . ?
C21 C16 C17 C18 -2(3) . . . . ?
C21 C16 C17 C22 177.8(16) . . . . ?
C22 C17 C18 C19 -179.6(16) . . . . ?
C23 C19 C20 C21 -178.6(16) . . . . ?
C25 N4 C5 Ge 24(2) . . . . ?
C25 N4 C5 C4 178.3(16) . . . . ?
C25 N4 C6 S2 -3(3) . . . . ?
C25 N4 C6 N3 178.6(16) . . . . ?
C25 C26 C27 C28 -4(3) . . . . ?
C25 C26 C31 Ge 55.5(19) . . . . ?
C26 C25 C30 C29 -9(3) . . . . ?
C26 C25 C30 C32 168.6(17) . . . . ?
C26 C27 C28 C29 -1(3) . . . . ?
C26 C27 C28 C33 -177.3(19) . . . . ?
C27 C26 C31 Ge -125.0(15) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C25 3(3) . . . . ?
C28 C29 C30 C32 -173.8(18) . . . . ?
C30 C25 C26 C27 9(3) . . . . ?
C30 C25 C26 C31 -171.5(16) . . . . ?
C31 Ge C3 N2 -76.6(19) . . . . ?
C31 Ge C3 C2 112.4(18) . . . . ?
C31 C26 C27 C28 176.0(18) . . . . ?
C33 C28 C29 C30 178.0(18) . . . . ?
C34 N3 C4 P1 -18(2) . . . . ?
C34 N3 C4 C5 171.4(16) . . . . ?
C34 N3 C6 S2 11(3) . . . . ?
C34 N3 C6 N4 -170.3(16) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C35 C34 C39 C38 1(3) . . . . ?
C35 C34 C39 C42 -177.1(17) . . . . ?
C35 C36 C37 C38 2(3) . . . . ?
C35 C36 C37 C41 -179.5(16) . . . . ?
C36 C37 C38 C39 -3(3) . . . . ?
C37 C38 C39 C34 2(3) . . . . ?
C37 C38 C39 C42 179.9(18) . . . . ?
C39 C34 C35 C36 -2(3) . . . . ?
C39 C34 C35 C40 176.7(18) . . . . ?
C40 C35 C36 C37 -178.4(19) . . . . ?
C41 C37 C38 C39 178.3(17) . . . . ?
C43 Ge C3 N2 62(2) . . . . ?
C43 Ge C3 C2 -108.9(18) . . . . ?
O1 C44 C45 C46 31(3) . . . . ?
C44 O1 C47 C46 4(4) . . . . ?
C44 C45 C46 C47 -30(3) . . . . ?
C45 C46 C47 O1 17(4) . . . . ?
C47 O1 C44 C45 -23(4) . . . . ?
O2 C48 C49 C50 0(3) . . . . ?
C48 O2 C51 C50 -25(3) . . . . ?
C48 C49 C50 C51 -14(3) . . . . ?
C49 C50 C51 O2 25(3) . . . . ?
C51 O2 C48 C49 14(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.586(3)
2 0.414(3)

#---------------------------------------------------------------------------
