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

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

data_MnHGePh2
_database_code_depnum_ccdc_archive 'CCDC 2284213'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H43 Ge Mn P4'
_chemical_formula_sum            'C24 H43 Ge Mn P4'
_chemical_formula_weight         582.99
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9001(17)
_cell_length_b                   14.3514(16)
_cell_length_c                   12.5626(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.094(4)
_cell_angle_gamma                90
_cell_volume                     2792.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.356
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0436 before and 0.0311 after correction.
The Ratio of minimum to maximum transmission is 0.8650.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
440 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6931
_reflns_number_total             7772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.9107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0664
_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:
 C21(H21A,H21B), C15(H15A,H15B), C16(H16A,H16B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C2(H2), C11(H11), C8(H8), C10(H10), C9(H9), C5(H5), C4(H4),
 C3(H3)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C13(H13A,
 H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.21256(2) 0.43103(2) 0.63200(2) 0.01160(4) Uani 1 1 d . . . . .
Mn1 Mn 0.30983(2) 0.48156(2) 0.78136(2) 0.00970(5) Uani 1 1 d . . . . .
P3 P 0.23055(2) 0.48711(2) 0.90654(3) 0.01202(7) Uani 1 1 d . . . . .
P1 P 0.41891(2) 0.49743(3) 0.70003(3) 0.01366(7) Uani 1 1 d . . . . .
P4 P 0.35230(2) 0.34292(2) 0.85430(3) 0.01169(7) Uani 1 1 d . . . . .
P2 P 0.28885(2) 0.63082(2) 0.73504(3) 0.01346(7) Uani 1 1 d . . . . .
C1 C 0.18275(9) 0.48656(10) 0.48132(11) 0.0145(3) Uani 1 1 d . . . . .
C21 C 0.26286(9) 0.39389(10) 1.01080(11) 0.0157(3) Uani 1 1 d . . . . .
H21A H 0.311439 0.415887 1.069369 0.019 Uiso 1 1 calc R U . . .
H21B H 0.213795 0.378655 1.044158 0.019 Uiso 1 1 calc R U . . .
C23 C 0.46469(9) 0.33143(11) 0.93520(12) 0.0186(3) Uani 1 1 d . . . . .
H23A H 0.504305 0.329662 0.885761 0.028 Uiso 1 1 calc R U . . .
H23B H 0.470340 0.273736 0.977967 0.028 Uiso 1 1 calc R U . . .
H23C H 0.478881 0.384802 0.984666 0.028 Uiso 1 1 calc R U . . .
C7 C 0.12887(9) 0.32452(10) 0.59929(11) 0.0141(2) Uani 1 1 d . . . . .
C24 C 0.34829(10) 0.23394(10) 0.77567(12) 0.0175(3) Uani 1 1 d . . . . .
H24A H 0.288847 0.222306 0.735414 0.026 Uiso 1 1 calc R U . . .
H24B H 0.368039 0.182041 0.825808 0.026 Uiso 1 1 calc R U . . .
H24C H 0.385855 0.239524 0.723990 0.026 Uiso 1 1 calc R U . . .
C12 C 0.11541(9) 0.26453(10) 0.68226(11) 0.0163(3) Uani 1 1 d . . . . .
H12 H 0.146743 0.275038 0.755140 0.020 Uiso 1 1 calc R U . . .
C6 C 0.10962(10) 0.54355(11) 0.44827(12) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.074445 0.556268 0.498407 0.022 Uiso 1 1 calc R U . . .
C15 C 0.40102(10) 0.59390(12) 0.59671(13) 0.0223(3) Uani 1 1 d . . . . .
H15A H 0.454134 0.632006 0.606659 0.027 Uiso 1 1 calc R U . . .
H15B H 0.389440 0.566753 0.522357 0.027 Uiso 1 1 calc R U . . .
C16 C 0.32508(10) 0.65675(10) 0.60707(12) 0.0189(3) Uani 1 1 d . . . . .
H16A H 0.276434 0.646949 0.543239 0.023 Uiso 1 1 calc R U . . .
H16B H 0.342928 0.722855 0.607331 0.023 Uiso 1 1 calc R U . . .
C22 C 0.29014(9) 0.30701(10) 0.95667(11) 0.0153(3) Uani 1 1 d . . . . .
H22A H 0.238396 0.271214 0.920189 0.018 Uiso 1 1 calc R U . . .
H22B H 0.326342 0.266589 1.012722 0.018 Uiso 1 1 calc R U . . .
C20 C 0.11224(9) 0.47394(11) 0.86785(12) 0.0189(3) Uani 1 1 d . . . . .
H20A H 0.087135 0.525829 0.820476 0.028 Uiso 1 1 calc R U . . .
H20B H 0.089095 0.474017 0.933815 0.028 Uiso 1 1 calc R U . . .
H20C H 0.097589 0.414984 0.828685 0.028 Uiso 1 1 calc R U . . .
C19 C 0.23781(10) 0.58803(11) 0.99910(12) 0.0196(3) Uani 1 1 d . . . . .
H19A H 0.298608 0.601470 1.031754 0.029 Uiso 1 1 calc R U . . .
H19B H 0.207587 0.573802 1.057021 0.029 Uiso 1 1 calc R U . . .
H19C H 0.211080 0.642426 0.957706 0.029 Uiso 1 1 calc R U . . .
C2 C 0.23180(10) 0.46832(11) 0.40414(12) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.281607 0.430009 0.424215 0.022 Uiso 1 1 calc R U . . .
C17 C 0.18201(10) 0.68735(11) 0.70391(13) 0.0214(3) Uani 1 1 d . . . . .
H17A H 0.141733 0.650119 0.649792 0.032 Uiso 1 1 calc R U . . .
H17B H 0.186999 0.749835 0.674491 0.032 Uiso 1 1 calc R U . . .
H17C H 0.160469 0.692144 0.770877 0.032 Uiso 1 1 calc R U . . .
C11 C 0.05759(10) 0.19006(11) 0.66126(13) 0.0205(3) Uani 1 1 d . . . . .
H11 H 0.049766 0.150832 0.719161 0.025 Uiso 1 1 calc R U . . .
C8 C 0.08127(9) 0.30565(10) 0.49253(11) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.088686 0.344578 0.434176 0.020 Uiso 1 1 calc R U . . .
C18 C 0.34997(11) 0.72064(11) 0.82629(13) 0.0223(3) Uani 1 1 d . . . . .
H18A H 0.335374 0.717165 0.897907 0.033 Uiso 1 1 calc R U . . .
H18B H 0.334922 0.782465 0.794517 0.033 Uiso 1 1 calc R U . . .
H18C H 0.412011 0.709935 0.834828 0.033 Uiso 1 1 calc R U . . .
C10 C 0.01133(10) 0.17368(11) 0.55442(13) 0.0218(3) Uani 1 1 d . . . . .
H10 H -0.028364 0.123312 0.539284 0.026 Uiso 1 1 calc R U . . .
C14 C 0.52557(10) 0.53059(12) 0.78479(13) 0.0229(3) Uani 1 1 d . . . . .
H14A H 0.521037 0.591007 0.819426 0.034 Uiso 1 1 calc R U . . .
H14B H 0.567455 0.535075 0.738551 0.034 Uiso 1 1 calc R U . . .
H14C H 0.544755 0.483282 0.841331 0.034 Uiso 1 1 calc R U . . .
C9 C 0.02355(10) 0.23124(11) 0.47042(12) 0.0200(3) Uani 1 1 d . . . . .
H9 H -0.007522 0.219900 0.397612 0.024 Uiso 1 1 calc R U . . .
C5 C 0.08742(10) 0.58193(11) 0.34349(13) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.038584 0.621663 0.323738 0.026 Uiso 1 1 calc R U . . .
C13 C 0.45613(10) 0.40423(11) 0.62089(13) 0.0222(3) Uani 1 1 d . . . . .
H13A H 0.481303 0.353537 0.670164 0.033 Uiso 1 1 calc R U . . .
H13B H 0.499803 0.429173 0.584684 0.033 Uiso 1 1 calc R U . . .
H13C H 0.407078 0.380410 0.565737 0.033 Uiso 1 1 calc R U . . .
C4 C 0.13686(11) 0.56196(11) 0.26803(12) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.121242 0.587009 0.196249 0.028 Uiso 1 1 calc R U . . .
C3 C 0.20952(11) 0.50495(12) 0.29825(12) 0.0225(3) Uani 1 1 d . . . . .
H3 H 0.243632 0.491111 0.247209 0.027 Uiso 1 1 calc R U . . .
H1 H 0.3733(14) 0.5176(16) 0.8796(18) 0.037(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Mn1 2.2635(3) . ?
Ge1 C1 2.0090(14) . ?
Ge1 C7 2.0071(14) . ?
Mn1 P3 2.2286(4) . ?
Mn1 P1 2.2151(4) . ?
Mn1 P4 2.2303(4) . ?
Mn1 P2 2.2250(5) . ?
Mn1 H1 1.50(2) . ?
P3 C21 1.8613(14) . ?
P3 C20 1.8429(15) . ?
P3 C19 1.8445(15) . ?
P1 C15 1.8749(16) . ?
P1 C14 1.8489(16) . ?
P1 C13 1.8423(16) . ?
P4 C23 1.8521(14) . ?
P4 C24 1.8432(15) . ?
P4 C22 1.8634(14) . ?
P2 C16 1.8640(15) . ?
P2 C17 1.8428(15) . ?
P2 C18 1.8480(16) . ?
C1 C6 1.405(2) . ?
C1 C2 1.400(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 C12 1.4051(19) . ?
C7 C8 1.4089(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.395(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.399(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.397(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.388(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.392(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.396(2) . ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ge1 Mn1 128.68(4) . . ?
C7 Ge1 Mn1 135.27(4) . . ?
C7 Ge1 C1 96.04(6) . . ?
Ge1 Mn1 H1 178.5(9) . . ?
P3 Mn1 Ge1 101.944(14) . . ?
P3 Mn1 P4 84.779(15) . . ?
P3 Mn1 H1 77.9(8) . . ?
P1 Mn1 Ge1 96.312(15) . . ?
P1 Mn1 P3 161.611(16) . . ?
P1 Mn1 P4 94.896(15) . . ?
P1 Mn1 P2 82.360(15) . . ?
P1 Mn1 H1 83.8(8) . . ?
P4 Mn1 Ge1 98.118(13) . . ?
P4 Mn1 H1 83.4(9) . . ?
P2 Mn1 Ge1 93.317(13) . . ?
P2 Mn1 P3 94.295(15) . . ?
P2 Mn1 P4 168.474(16) . . ?
P2 Mn1 H1 85.2(9) . . ?
C21 P3 Mn1 111.15(5) . . ?
C20 P3 Mn1 121.13(5) . . ?
C20 P3 C21 102.38(7) . . ?
C20 P3 C19 99.27(7) . . ?
C19 P3 Mn1 120.55(5) . . ?
C19 P3 C21 98.79(7) . . ?
C15 P1 Mn1 112.55(5) . . ?
C14 P1 Mn1 118.21(6) . . ?
C14 P1 C15 100.61(7) . . ?
C13 P1 Mn1 123.71(5) . . ?
C13 P1 C15 100.33(8) . . ?
C13 P1 C14 97.63(8) . . ?
C23 P4 Mn1 118.01(5) . . ?
C23 P4 C22 101.15(7) . . ?
C24 P4 Mn1 124.50(5) . . ?
C24 P4 C23 97.50(7) . . ?
C24 P4 C22 100.13(7) . . ?
C22 P4 Mn1 111.82(5) . . ?
C16 P2 Mn1 111.13(5) . . ?
C17 P2 Mn1 123.76(5) . . ?
C17 P2 C16 100.32(7) . . ?
C17 P2 C18 98.89(7) . . ?
C18 P2 Mn1 118.87(5) . . ?
C18 P2 C16 100.01(7) . . ?
C6 C1 Ge1 120.80(10) . . ?
C2 C1 Ge1 121.93(10) . . ?
C2 C1 C6 117.25(13) . . ?
P3 C21 H21A 109.8 . . ?
P3 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 P3 109.51(9) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
P4 C23 H23A 109.5 . . ?
P4 C23 H23B 109.5 . . ?
P4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C7 Ge1 121.34(10) . . ?
C12 C7 C8 116.69(13) . . ?
C8 C7 Ge1 121.97(11) . . ?
P4 C24 H24A 109.5 . . ?
P4 C24 H24B 109.5 . . ?
P4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.25(13) . . ?
C11 C12 H12 118.9 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.57(14) . . ?
C5 C6 H6 119.2 . . ?
P1 C15 H15A 109.2 . . ?
P1 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 P1 111.95(10) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
P2 C16 H16A 109.4 . . ?
P2 C16 H16B 109.4 . . ?
C15 C16 P2 111.00(10) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
P4 C22 H22A 109.8 . . ?
P4 C22 H22B 109.8 . . ?
C21 C22 P4 109.25(9) . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
P3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C19 H19A 109.5 . . ?
P3 C19 H19B 109.5 . . ?
P3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.83(14) . . ?
C3 C2 H2 119.1 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.45(14) . . ?
C10 C11 H11 120.3 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.61(13) . . ?
C9 C8 H8 119.2 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.76(14) . . ?
C9 C10 H10 120.1 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.24(13) . . ?
C10 C9 H9 119.9 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.99(14) . . ?
C4 C5 H5 120.0 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.71(14) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.63(14) . . ?
C4 C3 H3 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C1 C6 C5 -179.32(12) . . . . ?
Ge1 C1 C2 C3 178.17(12) . . . . ?
Ge1 C7 C12 C11 -179.95(11) . . . . ?
Ge1 C7 C8 C9 179.69(11) . . . . ?
Mn1 P3 C21 C22 -34.30(11) . . . . ?
Mn1 P1 C15 C16 13.01(13) . . . . ?
Mn1 P4 C22 C21 -30.25(11) . . . . ?
Mn1 P2 C16 C15 -31.00(12) . . . . ?
P3 C21 C22 P4 39.21(12) . . . . ?
P1 C15 C16 P2 10.86(14) . . . . ?
C1 C6 C5 C4 1.8(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C23 P4 C22 C21 96.22(10) . . . . ?
C7 C12 C11 C10 0.2(2) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C24 P4 C22 C21 -163.97(10) . . . . ?
C12 C7 C8 C9 0.1(2) . . . . ?
C12 C11 C10 C9 0.3(2) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C6 C5 C4 C3 -1.2(2) . . . . ?
C20 P3 C21 C22 96.42(11) . . . . ?
C19 P3 C21 C22 -161.99(10) . . . . ?
C2 C1 C6 C5 -1.1(2) . . . . ?
C17 P2 C16 C15 -163.52(11) . . . . ?
C11 C10 C9 C8 -0.5(2) . . . . ?
C8 C7 C12 C11 -0.4(2) . . . . ?
C18 P2 C16 C15 95.43(12) . . . . ?
C14 P1 C15 C16 -113.75(12) . . . . ?
C5 C4 C3 C2 0.1(2) . . . . ?
C13 P1 C15 C16 146.37(11) . . . . ?

_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_MnGenBuO
_database_code_depnum_ccdc_archive 'CCDC 2284216'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H84 Ge2 Mn2 O P8'
_chemical_formula_sum            'C32 H84 Ge2 Mn2 O P8'
_chemical_formula_weight         987.81
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   26.777(18)
_cell_length_b                   9.568(3)
_cell_length_c                   9.796(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.100(10)
_cell_angle_gamma                90
_cell_volume                     2372(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    605
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      20.326
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.576
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0564 before and 0.0305 after correction.
 
For component 2:
 wR2(int) was 0.0610 before and 0.0345 after correction.
 The Ratio of minimum to maximum transmission is 0.61.

Final HKLF 4 output contains 20564 reflections, Rint = 0.0874
 (3408 with I > 3sig(I), Rint = 0.0584)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6567
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.545
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
436 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3895
_reflns_number_total             6567
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      0.939
_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)+(0.0936P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(2)
 0.17(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C7A-C8 \\sim C7-C8A \\sim C14A-C13A \\sim C14-C13
 with sigma of 0.002
 C6A-C7A \\sim C7A-C5A
 with sigma of 0.002
 C6-C7 \\sim C7-C5
 with sigma of 0.002
 C9-C8 \\sim C8-C10
 with sigma of 0.002
 C10A-C8A \\sim C8A-C9A
 with sigma of 0.002
 C7A-C8A \\sim C7-C8
 with sigma of 0.002
 C6-P1 \\sim P1-C5A \\sim C6A-P1 \\sim P1-C5 \\sim C10-P2 \\sim P2-C9A \\sim
C10A-P2 \\sim P2-C9 \\sim C11A-P3
 \\sim P3-C12 \\sim C12A-P3 \\sim P3-C11 \\sim C16-P4 \\sim P4-C15A \\sim
C16A-P4 \\sim P4-C15
 with sigma of 0.002
 C8A-P2 \\sim P2-C8 \\sim C7-P1 \\sim P1-C7A \\sim C13-P3 \\sim P3-C13A \\sim
P4-C14 \\sim P4-C14A
 with sigma of 0.002
 C12A-C13A \\sim C13A-C11A
 with sigma of 0.002
 C12-C13 \\sim C13-C11
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C14A) = Uanis(C14)
Uanis(C15A) = Uanis(C16) = Uanis(C15) = Uanis(C16A)
Uanis(C5) = Uanis(C6A)
Uanis(C6) = Uanis(C5A)
Uanis(C6A) = Uanis(C5) = Uanis(C5A) = Uanis(C6)
Uanis(C8) = Uanis(C8A) = Uanis(C7) = Uanis(C7A)
Uanis(C9) = Uanis(C10A) = Uanis(C10) = Uanis(C9A)
Uanis(C13) = Uanis(C13A)
Uanis(C12A) = Uanis(C11) = Uanis(C11A) = Uanis(C12)
5. Others
 Sof(C11A)=Sof(H11F)=Sof(H11D)=Sof(H11E)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13C)=Sof(C14A)=Sof(H14C)=Sof(H14D)=
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12C)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14B)=Sof(H14A)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Fixed Uiso: H1(0.01)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,
 H13B), C14(H14B,H14A), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C13A(H13D,H13C),
 C14A(H14C,H14D)
6.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10D,
 H10E,H10F), C11(H11A,H11B,H11C), C12(H12C,H12A,H12B), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10A,H10B,H10C), C11A(H11F,H11D,H11E), C12A(H12D,H12E,H12F),
 C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.43230(3) 0.4499(2) 0.42909(9) 0.0372(2) Uani 1 1 d . . . . .
Mn1 Mn 0.36185(5) 0.5616(2) 0.27908(12) 0.0336(3) Uani 1 1 d . . . . .
H1 H 0.321(3) 0.609(7) 0.162(7) 0.010 Uiso 1 1 d . U . . .
P1 P 0.40202(12) 0.6637(3) 0.1416(3) 0.0583(7) Uani 1 1 d D . . . .
P2 P 0.37993(9) 0.7603(3) 0.4012(3) 0.0402(5) Uani 1 1 d D . . . .
P3 P 0.30505(9) 0.4908(3) 0.3841(2) 0.0379(5) Uani 1 1 d D . . . .
P4 P 0.33148(11) 0.3834(3) 0.1330(3) 0.0518(7) Uani 1 1 d D . . . .
O1 O 0.500000 0.5118(8) 0.500000 0.0383(19) Uani 1 2 d S T P . .
C1 C 0.4384(4) 0.2717(12) 0.5346(11) 0.055(3) Uani 1 1 d . . . . .
H1A H 0.402291 0.236829 0.521770 0.066 Uiso 1 1 calc R U . . .
H1B H 0.455774 0.202609 0.489944 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4693(5) 0.2782(13) 0.6984(11) 0.064(3) Uani 1 1 d . . . . .
H2A H 0.506065 0.307357 0.711355 0.077 Uiso 1 1 calc R U . . .
H2B H 0.453250 0.351253 0.742326 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4710(5) 0.1414(14) 0.7809(13) 0.071(3) Uani 1 1 d . . . . .
H3A H 0.481578 0.064499 0.728476 0.085 Uiso 1 1 calc R U . . .
H3B H 0.498222 0.149153 0.877496 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4192(6) 0.1063(19) 0.7986(15) 0.097(5) Uani 1 1 d . . . . .
H4A H 0.422384 0.018209 0.851847 0.146 Uiso 1 1 calc R U . . .
H4B H 0.408908 0.181121 0.852325 0.146 Uiso 1 1 calc R U . . .
H4C H 0.392261 0.096450 0.703273 0.146 Uiso 1 1 calc R U . . .
C5 C 0.4445(9) 0.559(2) 0.066(2) 0.102(6) Uani 0.526(14) 1 d D . P A 1
H5A H 0.471680 0.511958 0.144517 0.153 Uiso 0.526(14) 1 calc R U P A 1
H5B H 0.422920 0.489320 -0.000764 0.153 Uiso 0.526(14) 1 calc R U P A 1
H5C H 0.461340 0.620658 0.014015 0.153 Uiso 0.526(14) 1 calc R U P A 1
C6 C 0.3589(7) 0.731(4) -0.0336(16) 0.102(6) Uani 0.526(14) 1 d D . P A 1
H6A H 0.331953 0.791914 -0.018213 0.153 Uiso 0.526(14) 1 calc R U P A 1
H6B H 0.380156 0.783319 -0.080527 0.153 Uiso 0.526(14) 1 calc R U P A 1
H6C H 0.341736 0.651981 -0.095307 0.153 Uiso 0.526(14) 1 calc R U P A 1
C7 C 0.4432(8) 0.8145(17) 0.229(2) 0.082(6) Uani 0.526(14) 1 d D . P A 1
H7A H 0.479604 0.782518 0.281371 0.099 Uiso 0.526(14) 1 calc R U P A 1
H7B H 0.444742 0.882782 0.154893 0.099 Uiso 0.526(14) 1 calc R U P A 1
C8 C 0.4198(7) 0.8857(18) 0.337(2) 0.082(6) Uani 0.526(14) 1 d D . P A 1
H8A H 0.397333 0.965468 0.288938 0.099 Uiso 0.526(14) 1 calc R U P A 1
H8B H 0.448838 0.922276 0.420361 0.099 Uiso 0.526(14) 1 calc R U P A 1
C9 C 0.4224(8) 0.766(2) 0.5917(9) 0.057(3) Uani 0.526(14) 1 d D . P A 1
H9A H 0.452071 0.701667 0.606655 0.085 Uiso 0.526(14) 1 calc R U P A 1
H9B H 0.435829 0.861412 0.616284 0.085 Uiso 0.526(14) 1 calc R U P A 1
H9C H 0.401731 0.738854 0.653616 0.085 Uiso 0.526(14) 1 calc R U P A 1
C10 C 0.3296(6) 0.8885(18) 0.409(3) 0.057(3) Uani 0.526(14) 1 d D . P A 1
H10D H 0.303129 0.898085 0.312459 0.085 Uiso 0.526(14) 1 calc R U P A 1
H10E H 0.312422 0.856629 0.477208 0.085 Uiso 0.526(14) 1 calc R U P A 1
H10F H 0.346520 0.979188 0.439876 0.085 Uiso 0.526(14) 1 calc R U P A 1
C11 C 0.3191(10) 0.4910(18) 0.5810(6) 0.048(3) Uani 0.590(12) 1 d D . P B 1
H11A H 0.353152 0.445444 0.628259 0.072 Uiso 0.590(12) 1 calc R U P B 1
H11B H 0.320447 0.587612 0.615428 0.072 Uiso 0.590(12) 1 calc R U P B 1
H11C H 0.291125 0.440224 0.604286 0.072 Uiso 0.590(12) 1 calc R U P B 1
C12 C 0.2406(5) 0.580(2) 0.3248(17) 0.048(3) Uani 0.590(12) 1 d D . P B 1
H12C H 0.227911 0.587838 0.219264 0.072 Uiso 0.590(12) 1 calc R U P B 1
H12A H 0.215171 0.526584 0.356278 0.072 Uiso 0.590(12) 1 calc R U P B 1
H12B H 0.244493 0.673973 0.367420 0.072 Uiso 0.590(12) 1 calc R U P B 1
C13 C 0.2877(9) 0.3067(10) 0.3329(18) 0.065(6) Uani 0.590(12) 1 d D . P B 1
H13A H 0.318295 0.244310 0.376617 0.077 Uiso 0.590(12) 1 calc R U P B 1
H13B H 0.257773 0.275752 0.363650 0.077 Uiso 0.590(12) 1 calc R U P B 1
C14 C 0.2714(6) 0.308(2) 0.157(2) 0.072(5) Uani 0.590(12) 1 d D . P B 1
H14B H 0.239954 0.366961 0.111987 0.086 Uiso 0.590(12) 1 calc R U P B 1
H14A H 0.264456 0.212059 0.116412 0.086 Uiso 0.590(12) 1 calc R U P B 1
C15 C 0.3668(8) 0.2179(13) 0.1345(19) 0.063(4) Uani 0.590(12) 1 d D . P B 1
H15A H 0.384979 0.189326 0.234529 0.094 Uiso 0.590(12) 1 calc R U P B 1
H15B H 0.341452 0.145461 0.085089 0.094 Uiso 0.590(12) 1 calc R U P B 1
H15C H 0.392755 0.230941 0.084538 0.094 Uiso 0.590(12) 1 calc R U P B 1
C16 C 0.3032(10) 0.4039(18) -0.0643(6) 0.063(4) Uani 0.590(12) 1 d D . P B 1
H16A H 0.282241 0.489943 -0.086729 0.094 Uiso 0.590(12) 1 calc R U P B 1
H16B H 0.331853 0.409146 -0.105905 0.094 Uiso 0.590(12) 1 calc R U P B 1
H16C H 0.280549 0.323666 -0.105354 0.094 Uiso 0.590(12) 1 calc R U P B 1
C5A C 0.3717(10) 0.700(4) -0.0527(10) 0.102(6) Uani 0.474(14) 1 d D . P A 2
H5AA H 0.334754 0.727546 -0.072738 0.153 Uiso 0.474(14) 1 calc R U P A 2
H5AB H 0.391002 0.775309 -0.080763 0.153 Uiso 0.474(14) 1 calc R U P A 2
H5AC H 0.373138 0.615271 -0.107919 0.153 Uiso 0.474(14) 1 calc R U P A 2
C6A C 0.4690(5) 0.616(3) 0.145(3) 0.102(6) Uani 0.474(14) 1 d D . P A 2
H6AA H 0.490761 0.592789 0.244014 0.153 Uiso 0.474(14) 1 calc R U P A 2
H6AB H 0.466978 0.534214 0.082595 0.153 Uiso 0.474(14) 1 calc R U P A 2
H6AC H 0.484841 0.694253 0.109751 0.153 Uiso 0.474(14) 1 calc R U P A 2
C7A C 0.4155(9) 0.8458(11) 0.207(2) 0.082(6) Uani 0.474(14) 1 d D . P A 2
H7AA H 0.441162 0.889574 0.166276 0.099 Uiso 0.474(14) 1 calc R U P A 2
H7AB H 0.382496 0.901219 0.175482 0.099 Uiso 0.474(14) 1 calc R U P A 2
C8A C 0.4385(6) 0.842(3) 0.374(2) 0.082(6) Uani 0.474(14) 1 d D . P A 2
H8AA H 0.445972 0.935974 0.416962 0.099 Uiso 0.474(14) 1 calc R U P A 2
H8AB H 0.470419 0.782169 0.409071 0.099 Uiso 0.474(14) 1 calc R U P A 2
C9A C 0.3311(7) 0.9025(16) 0.346(3) 0.057(3) Uani 0.474(14) 1 d D . P A 2
H9AA H 0.318010 0.909599 0.240760 0.085 Uiso 0.474(14) 1 calc R U P A 2
H9AB H 0.301511 0.882741 0.381513 0.085 Uiso 0.474(14) 1 calc R U P A 2
H9AC H 0.347777 0.990924 0.387662 0.085 Uiso 0.474(14) 1 calc R U P A 2
C10A C 0.3961(10) 0.774(2) 0.5983(7) 0.057(3) Uani 0.474(14) 1 d D . P A 2
H10A H 0.422529 0.703345 0.645779 0.085 Uiso 0.474(14) 1 calc R U P A 2
H10B H 0.410364 0.867408 0.630170 0.085 Uiso 0.474(14) 1 calc R U P A 2
H10C H 0.364098 0.759225 0.624020 0.085 Uiso 0.474(14) 1 calc R U P A 2
C11A C 0.2426(7) 0.583(3) 0.363(3) 0.048(3) Uani 0.410(12) 1 d D . P B 2
H11F H 0.227798 0.618039 0.263971 0.072 Uiso 0.410(12) 1 calc R U P B 2
H11D H 0.217442 0.518098 0.382941 0.072 Uiso 0.410(12) 1 calc R U P B 2
H11E H 0.249232 0.661301 0.430917 0.072 Uiso 0.410(12) 1 calc R U P B 2
C12A C 0.3220(13) 0.439(3) 0.5751(9) 0.048(3) Uani 0.410(12) 1 d D . P B 2
H12D H 0.355447 0.387474 0.604569 0.072 Uiso 0.410(12) 1 calc R U P B 2
H12E H 0.325750 0.523091 0.635084 0.072 Uiso 0.410(12) 1 calc R U P B 2
H12F H 0.293960 0.379889 0.587109 0.072 Uiso 0.410(12) 1 calc R U P B 2
C13A C 0.2719(10) 0.3231(15) 0.316(3) 0.065(6) Uani 0.410(12) 1 d D . P B 2
H13D H 0.268996 0.264800 0.396828 0.077 Uiso 0.410(12) 1 calc R U P B 2
H13C H 0.236056 0.339159 0.246810 0.077 Uiso 0.410(12) 1 calc R U P B 2
C14A C 0.3100(12) 0.249(2) 0.237(2) 0.072(5) Uani 0.410(12) 1 d D . P B 2
H14C H 0.290409 0.173662 0.171615 0.086 Uiso 0.410(12) 1 calc R U P B 2
H14D H 0.341126 0.206449 0.310182 0.086 Uiso 0.410(12) 1 calc R U P B 2
C15A C 0.2748(8) 0.415(3) -0.031(2) 0.063(4) Uani 0.410(12) 1 d D . P B 2
H15D H 0.248077 0.469910 -0.007119 0.094 Uiso 0.410(12) 1 calc R U P B 2
H15E H 0.286665 0.465609 -0.101971 0.094 Uiso 0.410(12) 1 calc R U P B 2
H15F H 0.259477 0.324880 -0.072783 0.094 Uiso 0.410(12) 1 calc R U P B 2
C16A C 0.3795(8) 0.279(3) 0.078(3) 0.063(4) Uani 0.410(12) 1 d D . P B 2
H16D H 0.410546 0.260173 0.162736 0.094 Uiso 0.410(12) 1 calc R U P B 2
H16E H 0.363235 0.190931 0.035682 0.094 Uiso 0.410(12) 1 calc R U P B 2
H16F H 0.390423 0.331659 0.006494 0.094 Uiso 0.410(12) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Mn1 2.2464(17) . ?
Ge1 O1 1.815(3) . ?
Ge1 C1 1.973(10) . ?
Mn1 H1 1.38(6) . ?
Mn1 P1 2.208(3) . ?
Mn1 P2 2.214(3) . ?
Mn1 P3 2.204(3) . ?
Mn1 P4 2.203(3) . ?
P1 C5 1.841(5) . ?
P1 C6 1.841(5) . ?
P1 C7 1.848(7) . ?
P1 C5A 1.841(5) . ?
P1 C6A 1.841(5) . ?
P1 C7A 1.849(7) . ?
P2 C8 1.848(7) . ?
P2 C9 1.841(5) . ?
P2 C10 1.841(5) . ?
P2 C8A 1.848(7) . ?
P2 C9A 1.841(5) . ?
P2 C10A 1.841(5) . ?
P3 C11 1.840(5) . ?
P3 C12 1.841(5) . ?
P3 C13 1.849(7) . ?
P3 C11A 1.841(5) . ?
P3 C12A 1.841(5) . ?
P3 C13A 1.849(7) . ?
P4 C14 1.848(7) . ?
P4 C15 1.842(5) . ?
P4 C16 1.842(5) . ?
P4 C14A 1.848(7) . ?
P4 C15A 1.841(5) . ?
P4 C16A 1.841(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.548(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.493(17) . ?
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 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.55(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.63(2) . ?
C14 H14B 0.9900 . ?
C14 H14A 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.55(2) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
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 H11F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9900 . ?
C13A H13C 0.9900 . ?
C13A C14A 1.63(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
O1 Ge1 Mn1 128.0(2) . . ?
O1 Ge1 C1 100.4(4) . . ?
C1 Ge1 Mn1 131.4(3) . . ?
Ge1 Mn1 H1 166(3) . . ?
P1 Mn1 Ge1 97.88(11) . . ?
P1 Mn1 H1 76(3) . . ?
P1 Mn1 P2 83.41(11) . . ?
P2 Mn1 Ge1 93.82(8) . . ?
P2 Mn1 H1 98(3) . . ?
P3 Mn1 Ge1 96.23(9) . . ?
P3 Mn1 H1 90(3) . . ?
P3 Mn1 P1 165.82(12) . . ?
P3 Mn1 P2 94.24(10) . . ?
P4 Mn1 Ge1 96.27(9) . . ?
P4 Mn1 H1 72(3) . . ?
P4 Mn1 P1 95.55(13) . . ?
P4 Mn1 P2 169.90(11) . . ?
P4 Mn1 P3 84.31(11) . . ?
C5 P1 Mn1 119.5(8) . . ?
C5 P1 C7 105.0(9) . . ?
C6 P1 Mn1 116.1(8) . . ?
C6 P1 C5 95.4(11) . . ?
C6 P1 C7 105.0(9) . . ?
C7 P1 Mn1 113.4(7) . . ?
C5A P1 Mn1 125.1(10) . . ?
C5A P1 C6A 99.4(12) . . ?
C5A P1 C7A 98.6(11) . . ?
C6A P1 Mn1 123.0(8) . . ?
C6A P1 C7A 98.6(11) . . ?
C7A P1 Mn1 106.7(8) . . ?
C8 P2 Mn1 115.0(7) . . ?
C9 P2 Mn1 121.9(7) . . ?
C9 P2 C8 95.3(7) . . ?
C10 P2 Mn1 124.1(7) . . ?
C10 P2 C8 95.3(7) . . ?
C10 P2 C9 99.0(9) . . ?
C8A P2 Mn1 109.2(10) . . ?
C9A P2 Mn1 117.9(7) . . ?
C9A P2 C8A 101.6(9) . . ?
C10A P2 Mn1 124.3(7) . . ?
C10A P2 C8A 101.7(9) . . ?
C10A P2 C9A 98.8(10) . . ?
C11 P3 Mn1 123.6(7) . . ?
C11 P3 C12 100.3(9) . . ?
C11 P3 C13 103.5(7) . . ?
C12 P3 Mn1 115.4(6) . . ?
C12 P3 C13 103.4(7) . . ?
C13 P3 Mn1 108.4(8) . . ?
C11A P3 Mn1 122.8(9) . . ?
C11A P3 C13A 93.6(9) . . ?
C12A P3 Mn1 125.3(10) . . ?
C12A P3 C11A 98.9(12) . . ?
C12A P3 C13A 93.6(9) . . ?
C13A P3 Mn1 115.0(9) . . ?
C14 P4 Mn1 111.9(6) . . ?
C15 P4 Mn1 125.5(6) . . ?
C15 P4 C14 97.4(10) . . ?
C15 P4 C16 97.7(8) . . ?
C16 P4 Mn1 122.4(6) . . ?
C16 P4 C14 95.7(10) . . ?
C14A P4 Mn1 107.3(8) . . ?
C15A P4 Mn1 117.8(8) . . ?
C15A P4 C14A 106.2(13) . . ?
C15A P4 C16A 106.7(12) . . ?
C16A P4 Mn1 117.6(9) . . ?
C16A P4 C14A 99.1(13) . . ?
Ge1 O1 Ge1 141.9(5) . 2_656 ?
Ge1 C1 H1A 108.4 . . ?
Ge1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 Ge1 115.7(8) . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.2(10) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.7(12) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.6 . . ?
P1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 P1 110.3(11) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
C7 C8 P2 110.7(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10D 109.5 . . ?
P2 C10 H10E 109.5 . . ?
P2 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
P3 C11 H11A 109.5 . . ?
P3 C11 H11B 109.5 . . ?
P3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P3 C12 H12C 109.5 . . ?
P3 C12 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P3 C13 H13A 111.0 . . ?
P3 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 P3 103.8(9) . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
P4 C14 H14B 111.6 . . ?
P4 C14 H14A 111.6 . . ?
C13 C14 P4 101.0(12) . . ?
C13 C14 H14B 111.6 . . ?
C13 C14 H14A 111.6 . . ?
H14B C14 H14A 109.4 . . ?
P4 C15 H15A 109.5 . . ?
P4 C15 H15B 109.5 . . ?
P4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P4 C16 H16A 109.5 . . ?
P4 C16 H16B 109.5 . . ?
P4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C5A H5AA 109.5 . . ?
P1 C5A H5AB 109.5 . . ?
P1 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
P1 C6A H6AA 109.5 . . ?
P1 C6A H6AB 109.5 . . ?
P1 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
P1 C7A H7AA 110.2 . . ?
P1 C7A H7AB 110.2 . . ?
H7AA C7A H7AB 108.5 . . ?
C8A C7A P1 107.7(17) . . ?
C8A C7A H7AA 110.2 . . ?
C8A C7A H7AB 110.2 . . ?
P2 C8A H8AA 112.6 . . ?
P2 C8A H8AB 112.6 . . ?
C7A C8A P2 95.9(11) . . ?
C7A C8A H8AA 112.6 . . ?
C7A C8A H8AB 112.6 . . ?
H8AA C8A H8AB 110.1 . . ?
P2 C9A H9AA 109.5 . . ?
P2 C9A H9AB 109.5 . . ?
P2 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P2 C10A H10A 109.5 . . ?
P2 C10A H10B 109.5 . . ?
P2 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
P3 C11A H11F 109.5 . . ?
P3 C11A H11D 109.5 . . ?
P3 C11A H11E 109.5 . . ?
H11F C11A H11D 109.5 . . ?
H11F C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
P3 C12A H12D 109.5 . . ?
P3 C12A H12E 109.5 . . ?
P3 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
P3 C13A H13D 110.9 . . ?
P3 C13A H13C 110.9 . . ?
H13D C13A H13C 108.9 . . ?
C14A C13A P3 104.4(14) . . ?
C14A C13A H13D 110.9 . . ?
C14A C13A H13C 110.9 . . ?
P4 C14A H14C 110.1 . . ?
P4 C14A H14D 110.1 . . ?
C13A C14A P4 108.2(18) . . ?
C13A C14A H14C 110.1 . . ?
C13A C14A H14D 110.1 . . ?
H14C C14A H14D 108.4 . . ?
P4 C15A H15D 109.5 . . ?
P4 C15A H15E 109.5 . . ?
P4 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
P4 C16A H16D 109.5 . . ?
P4 C16A H16E 109.5 . . ?
P4 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C1 C2 C3 176.6(9) . . . . ?
Mn1 Ge1 O1 Ge1 -155.11(10) . . . 2_656 ?
Mn1 P1 C7 C8 -30(2) . . . . ?
Mn1 P1 C7A C8A 45.6(17) . . . . ?
Mn1 P2 C8 C7 -12.2(18) . . . . ?
Mn1 P2 C8A C7A 56.1(18) . . . . ?
Mn1 P3 C13 C14 -50.8(14) . . . . ?
Mn1 P3 C13A C14A 19.8(19) . . . . ?
Mn1 P4 C14 C13 -43.0(13) . . . . ?
Mn1 P4 C14A C13A 49.9(17) . . . . ?
P1 C7 C8 P2 25(2) . . . . ?
P1 C7A C8A P2 -61(2) . . . . ?
P3 C13 C14 P4 55.8(16) . . . . ?
P3 C13A C14A P4 -42(2) . . . . ?
C1 Ge1 O1 Ge1 30.0(4) . . . 2_656 ?
C1 C2 C3 C4 -72.1(15) . . . . ?
C5 P1 C7 C8 -162.3(17) . . . . ?
C6 P1 C7 C8 98(2) . . . . ?
C9 P2 C8 C7 116.7(18) . . . . ?
C10 P2 C8 C7 -143.8(18) . . . . ?
C11 P3 C13 C14 176.3(14) . . . . ?
C12 P3 C13 C14 72.1(15) . . . . ?
C15 P4 C14 C13 90.2(13) . . . . ?
C16 P4 C14 C13 -171.3(12) . . . . ?
C5A P1 C7A C8A 176.3(18) . . . . ?
C6A P1 C7A C8A -82.8(18) . . . . ?
C9A P2 C8A C7A -69(2) . . . . ?
C10A P2 C8A C7A -170.9(17) . . . . ?
C11A P3 C13A C14A 148.6(17) . . . . ?
C12A P3 C13A C14A -112.2(19) . . . . ?
C15A P4 C14A C13A -76.9(19) . . . . ?
C16A P4 C14A C13A 172.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(2)
2 0.17(2)

# start Validation Reply Form
_vrf_PLAT341_MnGenBuO            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01767 Ang.
RESPONSE: Reflections are weak beyond 0.83 angstroms and there is significant
disorder in the region containing the carbon atoms in question.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHGeHPh
_database_code_depnum_ccdc_archive 'CCDC 2284214'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H39 Ge Mn P4'
_chemical_formula_sum            'C18 H39 Ge Mn P4'
_chemical_formula_weight         506.90
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.9471(17)
_cell_length_b                   16.251(8)
_cell_length_c                   16.702(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.35(2)
_cell_angle_gamma                90
_cell_volume                     2413.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.741
_cell_measurement_theta_min      2.476
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0389 before and 0.0357 after correction.
The Ratio of minimum to maximum transmission is 0.8745.
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.614
_diffrn_reflns_theta_min         1.754
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
432 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.00
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.3 mm diameter, monocapillary'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5470
_reflns_number_total             6780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.021
_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)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0742
_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:
 C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.63769(2) 0.76158(2) 0.33213(2) 0.01787(6) Uani 1 1 d . . . . .
H1B H 0.574(3) 0.7579(16) 0.2428(17) 0.067(9) Uiso 1 1 d . . . . .
Mn1 Mn 0.82602(3) 0.68188(2) 0.38822(2) 0.01445(6) Uani 1 1 d . . . . .
H1A H 0.953(2) 0.6241(14) 0.4243(13) 0.038(6) Uiso 1 1 d . . . . .
P1 P 0.74395(5) 0.57525(3) 0.31324(3) 0.02082(10) Uani 1 1 d . . . . .
P2 P 0.97266(5) 0.70152(3) 0.29045(3) 0.02010(10) Uani 1 1 d . . . . .
P3 P 0.93793(5) 0.77581(3) 0.47181(3) 0.02301(10) Uani 1 1 d . . . . .
P4 P 0.73104(5) 0.63652(3) 0.49724(3) 0.02177(10) Uani 1 1 d . . . . .
C1 C 0.49727(18) 0.84860(10) 0.36229(10) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.4849(2) 0.87259(11) 0.44167(11) 0.0260(4) Uani 1 1 d . . . . .
H2 H 0.547942 0.847438 0.484244 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3825(2) 0.93237(12) 0.45998(13) 0.0325(4) Uani 1 1 d . . . . .
H3 H 0.374665 0.946431 0.514569 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2922(2) 0.97128(12) 0.39904(13) 0.0325(4) Uani 1 1 d . . . . .
H4 H 0.223192 1.012578 0.411344 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3034(2) 0.94950(12) 0.31987(12) 0.0304(4) Uani 1 1 d . . . . .
H5 H 0.242629 0.976409 0.277504 0.037 Uiso 1 1 calc R U . . .
C6 C 0.40303(19) 0.88850(11) 0.30212(11) 0.0244(4) Uani 1 1 d . . . . .
H6 H 0.407344 0.873390 0.247478 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5475(2) 0.53989(13) 0.30259(14) 0.0362(5) Uani 1 1 d . . . . .
H7A H 0.522450 0.518884 0.354454 0.054 Uiso 1 1 calc R U . . .
H7B H 0.534571 0.495968 0.262212 0.054 Uiso 1 1 calc R U . . .
H7C H 0.480923 0.585968 0.285423 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8405(2) 0.47583(11) 0.32936(13) 0.0321(4) Uani 1 1 d . . . . .
H8A H 0.949087 0.483843 0.329480 0.048 Uiso 1 1 calc R U . . .
H8B H 0.804113 0.437832 0.285968 0.048 Uiso 1 1 calc R U . . .
H8C H 0.819787 0.452810 0.381229 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7703(2) 0.59429(13) 0.20694(11) 0.0327(4) Uani 1 1 d . . . . .
H9A H 0.758605 0.542416 0.175798 0.039 Uiso 1 1 calc R U . . .
H9B H 0.694595 0.634213 0.182920 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9276(3) 0.62852(13) 0.20515(12) 0.0356(5) Uani 1 1 d . . . . .
H10A H 0.934238 0.657356 0.153450 0.043 Uiso 1 1 calc R U . . .
H10B H 1.001315 0.582895 0.209327 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9722(3) 0.79964(13) 0.23591(13) 0.0390(5) Uani 1 1 d . . . . .
H11A H 0.870941 0.810601 0.209380 0.058 Uiso 1 1 calc R U . . .
H11B H 1.043140 0.796583 0.195304 0.058 Uiso 1 1 calc R U . . .
H11C H 1.002348 0.844098 0.273950 0.058 Uiso 1 1 calc R U . . .
C12 C 1.1768(2) 0.68481(15) 0.30776(13) 0.0403(5) Uani 1 1 d . . . . .
H12A H 1.222405 0.726941 0.344707 0.061 Uiso 1 1 calc R U . . .
H12B H 1.219804 0.688364 0.256407 0.061 Uiso 1 1 calc R U . . .
H12C H 1.197010 0.630206 0.331417 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9368(2) 0.88618(12) 0.45014(13) 0.0377(5) Uani 1 1 d . . . . .
H13A H 0.991166 0.896515 0.403341 0.056 Uiso 1 1 calc R U . . .
H13B H 0.985812 0.915906 0.496919 0.056 Uiso 1 1 calc R U . . .
H13C H 0.832700 0.905238 0.438567 0.056 Uiso 1 1 calc R U . . .
C14 C 1.1380(2) 0.76148(15) 0.50891(14) 0.0411(5) Uani 1 1 d . . . . .
H14A H 1.152774 0.706488 0.532534 0.062 Uiso 1 1 calc R U . . .
H14B H 1.168550 0.803113 0.549936 0.062 Uiso 1 1 calc R U . . .
H14C H 1.199031 0.767237 0.464001 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8563(2) 0.77640(13) 0.56904(11) 0.0304(4) Uani 1 1 d . . . . .
H15A H 0.928681 0.800256 0.611916 0.037 Uiso 1 1 calc R U . . .
H15B H 0.763207 0.809805 0.564537 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8216(2) 0.68781(13) 0.58898(11) 0.0313(4) Uani 1 1 d . . . . .
H16A H 0.753588 0.686267 0.631854 0.038 Uiso 1 1 calc R U . . .
H16B H 0.915659 0.658698 0.608803 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5302(2) 0.64905(13) 0.50931(12) 0.0300(4) Uani 1 1 d . . . . .
H17A H 0.504979 0.707738 0.508765 0.045 Uiso 1 1 calc R U . . .
H17B H 0.509451 0.624816 0.560657 0.045 Uiso 1 1 calc R U . . .
H17C H 0.469386 0.621253 0.464936 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7548(2) 0.52891(13) 0.52936(13) 0.0352(5) Uani 1 1 d . . . . .
H18A H 0.690496 0.493610 0.492516 0.053 Uiso 1 1 calc R U . . .
H18B H 0.726434 0.522952 0.584085 0.053 Uiso 1 1 calc R U . . .
H18C H 0.860129 0.512681 0.528653 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 H1B 1.54(3) . ?
Ge1 Mn1 2.2462(6) . ?
Ge1 C1 1.9930(18) . ?
Mn1 H1A 1.55(2) . ?
Mn1 P1 2.2152(9) . ?
Mn1 P2 2.2282(7) . ?
Mn1 P3 2.2299(8) . ?
Mn1 P4 2.2189(7) . ?
P1 C7 1.839(2) . ?
P1 C8 1.838(2) . ?
P1 C9 1.843(2) . ?
P2 C10 1.864(2) . ?
P2 C11 1.836(2) . ?
P2 C12 1.837(2) . ?
P3 C13 1.830(2) . ?
P3 C14 1.843(2) . ?
P3 C15 1.853(2) . ?
P4 C16 1.850(2) . ?
P4 C17 1.8413(19) . ?
P4 C18 1.835(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.398(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 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 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Mn1 Ge1 H1B 124.2(10) . . ?
C1 Ge1 H1B 95.6(10) . . ?
C1 Ge1 Mn1 140.22(5) . . ?
Ge1 Mn1 H1A 177.6(8) . . ?
P1 Mn1 Ge1 91.65(3) . . ?
P1 Mn1 H1A 85.9(8) . . ?
P1 Mn1 P2 83.28(2) . . ?
P1 Mn1 P3 170.85(2) . . ?
P1 Mn1 P4 94.07(3) . . ?
P2 Mn1 Ge1 94.99(2) . . ?
P2 Mn1 H1A 84.5(8) . . ?
P2 Mn1 P3 95.78(2) . . ?
P3 Mn1 Ge1 97.50(3) . . ?
P3 Mn1 H1A 84.9(8) . . ?
P4 Mn1 Ge1 101.31(2) . . ?
P4 Mn1 H1A 79.1(8) . . ?
P4 Mn1 P2 163.56(2) . . ?
P4 Mn1 P3 84.25(3) . . ?
C7 P1 Mn1 123.55(7) . . ?
C7 P1 C9 100.48(10) . . ?
C8 P1 Mn1 118.94(7) . . ?
C8 P1 C7 99.68(10) . . ?
C8 P1 C9 100.41(9) . . ?
C9 P1 Mn1 110.10(7) . . ?
C10 P2 Mn1 111.95(7) . . ?
C11 P2 Mn1 121.26(7) . . ?
C11 P2 C10 100.67(11) . . ?
C11 P2 C12 98.86(11) . . ?
C12 P2 Mn1 121.27(7) . . ?
C12 P2 C10 98.84(11) . . ?
C13 P3 Mn1 123.71(8) . . ?
C13 P3 C14 100.04(11) . . ?
C13 P3 C15 100.03(10) . . ?
C14 P3 Mn1 118.44(7) . . ?
C14 P3 C15 99.69(10) . . ?
C15 P3 Mn1 111.04(7) . . ?
C16 P4 Mn1 110.95(7) . . ?
C17 P4 Mn1 121.34(7) . . ?
C17 P4 C16 101.69(9) . . ?
C18 P4 Mn1 120.94(7) . . ?
C18 P4 C16 99.28(10) . . ?
C18 P4 C17 98.98(9) . . ?
C2 C1 Ge1 123.78(13) . . ?
C6 C1 Ge1 119.63(12) . . ?
C6 C1 C2 116.58(16) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.74(18) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.19(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.31(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.22(18) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 121.92(17) . . ?
C5 C6 H6 119.0 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 110.2 . . ?
P1 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 P1 107.36(13) . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
P2 C10 H10A 109.7 . . ?
P2 C10 H10B 109.7 . . ?
C9 C10 P2 109.96(13) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 110.3 . . ?
P3 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 P3 107.31(13) . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
P4 C16 H16A 109.9 . . ?
P4 C16 H16B 109.9 . . ?
C15 C16 P4 109.09(13) . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
P4 C17 H17A 109.5 . . ?
P4 C17 H17B 109.5 . . ?
P4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C1 C2 C3 -178.43(14) . . . . ?
Ge1 C1 C6 C5 -179.95(14) . . . . ?
Mn1 P1 C9 C10 45.47(15) . . . . ?
Mn1 P2 C10 C9 20.31(16) . . . . ?
Mn1 P3 C15 C16 37.45(14) . . . . ?
Mn1 P4 C16 C15 35.51(15) . . . . ?
P1 C9 C10 P2 -39.57(17) . . . . ?
P3 C15 C16 P4 -44.24(16) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C7 P1 C9 C10 177.24(14) . . . . ?
C8 P1 C9 C10 -80.76(15) . . . . ?
C11 P2 C10 C9 -109.88(15) . . . . ?
C12 P2 C10 C9 149.29(15) . . . . ?
C13 P3 C15 C16 169.66(14) . . . . ?
C14 P3 C15 C16 -88.23(15) . . . . ?
C17 P4 C16 C15 -94.88(14) . . . . ?
C18 P4 C16 C15 163.86(14) . . . . ?

_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_Mn2Ge
_database_code_depnum_ccdc_archive 'CCDC 2284215'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H66 Ge Mn2 P8'
_chemical_formula_sum            'C24 H66 Ge Mn2 P8'
_chemical_formula_weight         784.99
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.673(2)
_cell_length_b                   17.979(7)
_cell_length_c                   11.970(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.283(18)
_cell_angle_gamma                90
_cell_volume                     3729.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.372
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   0.658
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0402 before and 0.0258 after correction.
The Ratio of minimum to maximum transmission is 0.8968.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46413
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.563
_diffrn_reflns_theta_min         1.632
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
456 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9090
_reflns_number_total             10386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00048(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         10386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.7772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B), C4(H4A,H4B), C10(H10A,H10B), C21(H21A,H21B),
 C15(H15A,H15B), C22(H22A,H22B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C),
 C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C11(H11A,H11B,
 H11C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C7(H7A,H7B,
 H7C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C6(H6A,
 H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.74818(2) 0.49888(2) 0.74126(2) 0.01096(5) Uani 1 1 d . . . . .
Mn1 Mn 0.75961(2) 0.59255(2) 0.61716(2) 0.00997(6) Uani 1 1 d . . . . .
Mn2 Mn 0.73663(2) 0.40490(2) 0.86493(2) 0.01284(7) Uani 1 1 d . . . . .
P3 P 0.81214(3) 0.67702(3) 0.74302(4) 0.01281(10) Uani 1 1 d . . . . .
P1 P 0.70929(3) 0.53153(3) 0.46032(4) 0.01159(9) Uani 1 1 d . . . . .
P4 P 0.65112(3) 0.65019(3) 0.63069(4) 0.01197(9) Uani 1 1 d . . . . .
P2 P 0.87082(3) 0.55698(3) 0.57725(4) 0.01342(10) Uani 1 1 d . . . . .
P5 P 0.82547(3) 0.44619(3) 1.00708(4) 0.01518(10) Uani 1 1 d . . . . .
P6 P 0.83138(3) 0.33434(3) 0.82770(4) 0.01633(11) Uani 1 1 d . . . . .
P8 P 0.63909(3) 0.45261(3) 0.93140(4) 0.01674(11) Uani 1 1 d . . . . .
P7 P 0.64588(3) 0.34123(3) 0.75168(4) 0.01655(11) Uani 1 1 d . . . . .
C3 C 0.77567(12) 0.45664(11) 0.43435(17) 0.0175(4) Uani 1 1 d . . . . .
H3A H 0.772645 0.414145 0.485889 0.021 Uiso 1 1 calc R U . . .
H3B H 0.761217 0.438897 0.354731 0.021 Uiso 1 1 calc R U . . .
C9 C 0.74273(12) 0.70426(11) 0.83336(16) 0.0160(4) Uani 1 1 d . . . . .
H9A H 0.739866 0.665056 0.890472 0.019 Uiso 1 1 calc R U . . .
H9B H 0.759535 0.751131 0.874161 0.019 Uiso 1 1 calc R U . . .
C4 C 0.85747(13) 0.48816(12) 0.45642(18) 0.0207(4) Uani 1 1 d . . . . .
H4A H 0.867120 0.512974 0.386709 0.025 Uiso 1 1 calc R U . . .
H4B H 0.895154 0.447138 0.475481 0.025 Uiso 1 1 calc R U . . .
C2 C 0.69756(13) 0.58123(12) 0.32311(16) 0.0195(4) Uani 1 1 d . . . . .
H2A H 0.659944 0.621464 0.321418 0.029 Uiso 1 1 calc R U . . .
H2B H 0.679222 0.546463 0.260616 0.029 Uiso 1 1 calc R U . . .
H2C H 0.747292 0.602147 0.314426 0.029 Uiso 1 1 calc R U . . .
C10 C 0.66395(12) 0.71479(11) 0.75589(17) 0.0180(4) Uani 1 1 d . . . . .
H10A H 0.658838 0.766844 0.728483 0.022 Uiso 1 1 calc R U . . .
H10B H 0.622923 0.705355 0.799816 0.022 Uiso 1 1 calc R U . . .
C5 C 0.94969(12) 0.51336(12) 0.68010(18) 0.0201(4) Uani 1 1 d . . . . .
H5A H 0.970586 0.549320 0.739705 0.030 Uiso 1 1 calc R U . . .
H5B H 0.990603 0.497615 0.640589 0.030 Uiso 1 1 calc R U . . .
H5C H 0.929780 0.469961 0.714639 0.030 Uiso 1 1 calc R U . . .
C12 C 0.60893(13) 0.71680(12) 0.51854(17) 0.0199(4) Uani 1 1 d . . . . .
H12A H 0.648093 0.753348 0.508088 0.030 Uiso 1 1 calc R U . . .
H12B H 0.565287 0.742415 0.541007 0.030 Uiso 1 1 calc R U . . .
H12C H 0.590984 0.690034 0.446939 0.030 Uiso 1 1 calc R U . . .
C8 C 0.83291(14) 0.76908(11) 0.68792(18) 0.0217(4) Uani 1 1 d . . . . .
H8A H 0.872328 0.763946 0.641106 0.033 Uiso 1 1 calc R U . . .
H8B H 0.851781 0.802590 0.751878 0.033 Uiso 1 1 calc R U . . .
H8C H 0.785668 0.789598 0.641505 0.033 Uiso 1 1 calc R U . . .
C18 C 0.83190(16) 0.23471(12) 0.86407(19) 0.0277(5) Uani 1 1 d . . . . .
H18A H 0.825577 0.229031 0.943154 0.042 Uiso 1 1 calc R U . . .
H18B H 0.881033 0.212536 0.855184 0.042 Uiso 1 1 calc R U . . .
H18C H 0.789366 0.209599 0.813220 0.042 Uiso 1 1 calc R U . . .
C23 C 0.62604(14) 0.55271(12) 0.95715(19) 0.0232(4) Uani 1 1 d . . . . .
H23A H 0.668202 0.570221 1.017123 0.035 Uiso 1 1 calc R U . . .
H23B H 0.576667 0.560390 0.981081 0.035 Uiso 1 1 calc R U . . .
H23C H 0.626338 0.580591 0.886885 0.035 Uiso 1 1 calc R U . . .
C19 C 0.64852(13) 0.30869(12) 0.60650(17) 0.0218(4) Uani 1 1 d . . . . .
H19A H 0.669245 0.348144 0.564635 0.033 Uiso 1 1 calc R U . . .
H19B H 0.596167 0.296020 0.566971 0.033 Uiso 1 1 calc R U . . .
H19C H 0.681549 0.264587 0.610689 0.033 Uiso 1 1 calc R U . . .
C11 C 0.56079(12) 0.60267(12) 0.64206(19) 0.0209(4) Uani 1 1 d . . . . .
H11A H 0.540513 0.576471 0.570685 0.031 Uiso 1 1 calc R U . . .
H11B H 0.522907 0.639401 0.656653 0.031 Uiso 1 1 calc R U . . .
H11C H 0.570795 0.566825 0.704902 0.031 Uiso 1 1 calc R U . . .
C21 C 0.55476(13) 0.39493(13) 0.72582(18) 0.0229(4) Uani 1 1 d . . . . .
H21A H 0.557169 0.435030 0.669936 0.027 Uiso 1 1 calc R U . . .
H21B H 0.510886 0.361918 0.694535 0.027 Uiso 1 1 calc R U . . .
C24 C 0.62128(15) 0.41879(13) 1.06962(18) 0.0250(5) Uani 1 1 d . . . . .
H24A H 0.618783 0.364339 1.068638 0.038 Uiso 1 1 calc R U . . .
H24B H 0.572292 0.439014 1.082837 0.038 Uiso 1 1 calc R U . . .
H24C H 0.663326 0.435085 1.130744 0.038 Uiso 1 1 calc R U . . .
C1 C 0.61638(12) 0.48249(12) 0.43121(18) 0.0190(4) Uani 1 1 d . . . . .
H1A H 0.609740 0.454900 0.499245 0.028 Uiso 1 1 calc R U . . .
H1B H 0.615365 0.447737 0.367857 0.028 Uiso 1 1 calc R U . . .
H1C H 0.574438 0.518648 0.410981 0.028 Uiso 1 1 calc R U . . .
C14 C 0.84212(15) 0.39288(13) 1.14083(18) 0.0254(5) Uani 1 1 d . . . . .
H14A H 0.795042 0.392959 1.172585 0.038 Uiso 1 1 calc R U . . .
H14B H 0.884292 0.415708 1.195422 0.038 Uiso 1 1 calc R U . . .
H14C H 0.855896 0.341557 1.125737 0.038 Uiso 1 1 calc R U . . .
C15 C 0.92173(13) 0.43721(12) 0.97058(18) 0.0212(4) Uani 1 1 d . . . . .
H15A H 0.929614 0.477295 0.917302 0.025 Uiso 1 1 calc R U . . .
H15B H 0.962213 0.441629 1.040250 0.025 Uiso 1 1 calc R U . . .
C7 C 0.90150(13) 0.66634(12) 0.85044(18) 0.0211(4) Uani 1 1 d . . . . .
H7A H 0.900624 0.618537 0.889513 0.032 Uiso 1 1 calc R U . . .
H7B H 0.905381 0.706857 0.906039 0.032 Uiso 1 1 calc R U . . .
H7C H 0.946049 0.667939 0.812951 0.032 Uiso 1 1 calc R U . . .
C17 C 0.85516(14) 0.32345(12) 0.68532(17) 0.0217(4) Uani 1 1 d . . . . .
H17A H 0.814152 0.295273 0.636243 0.033 Uiso 1 1 calc R U . . .
H17B H 0.904152 0.296670 0.692074 0.033 Uiso 1 1 calc R U . . .
H17C H 0.859831 0.372613 0.651967 0.033 Uiso 1 1 calc R U . . .
C22 C 0.54341(13) 0.42845(14) 0.83916(19) 0.0254(5) Uani 1 1 d . . . . .
H22A H 0.516046 0.392315 0.879464 0.031 Uiso 1 1 calc R U . . .
H22B H 0.511247 0.473808 0.824248 0.031 Uiso 1 1 calc R U . . .
C13 C 0.83209(14) 0.53987(12) 1.07053(19) 0.0237(5) Uani 1 1 d . . . . .
H13A H 0.820856 0.577191 1.009871 0.036 Uiso 1 1 calc R U . . .
H13B H 0.884282 0.547816 1.114765 0.036 Uiso 1 1 calc R U . . .
H13C H 0.794664 0.544442 1.120699 0.036 Uiso 1 1 calc R U . . .
C20 C 0.61066(16) 0.25400(13) 0.8049(2) 0.0297(5) Uani 1 1 d . . . . .
H20A H 0.652638 0.217496 0.819040 0.045 Uiso 1 1 calc R U . . .
H20B H 0.567842 0.234309 0.748029 0.045 Uiso 1 1 calc R U . . .
H20C H 0.592817 0.263882 0.876050 0.045 Uiso 1 1 calc R U . . .
C6 C 0.93029(13) 0.62683(13) 0.5218(2) 0.0226(4) Uani 1 1 d . . . . .
H6A H 0.898373 0.653790 0.458429 0.034 Uiso 1 1 calc R U . . .
H6B H 0.972685 0.601901 0.494861 0.034 Uiso 1 1 calc R U . . .
H6C H 0.951433 0.661954 0.582487 0.034 Uiso 1 1 calc R U . . .
C16 C 0.92710(14) 0.36163(13) 0.91533(19) 0.0258(5) Uani 1 1 d . . . . .
H16A H 0.943855 0.323794 0.975146 0.031 Uiso 1 1 calc R U . . .
H16B H 0.966094 0.363683 0.866227 0.031 Uiso 1 1 calc R U . . .
H1 H 0.7676(17) 0.6570(17) 0.531(3) 0.039(8) Uiso 1 1 d . . . . .
H2 H 0.7306(18) 0.3415(18) 0.948(3) 0.044(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Mn1 2.2805(6) . ?
Ge1 Mn2 2.2818(7) . ?
Mn1 P3 2.2115(8) . ?
Mn1 P1 2.2057(7) . ?
Mn1 P4 2.2131(6) . ?
Mn1 P2 2.2060(6) . ?
Mn1 H1 1.57(3) . ?
Mn2 P5 2.2058(8) . ?
Mn2 P6 2.2146(7) . ?
Mn2 P8 2.2083(7) . ?
Mn2 P7 2.2067(7) . ?
Mn2 H2 1.53(3) . ?
P3 C9 1.853(2) . ?
P3 C8 1.845(2) . ?
P3 C7 1.841(2) . ?
P1 C3 1.852(2) . ?
P1 C2 1.845(2) . ?
P1 C1 1.836(2) . ?
P4 C10 1.874(2) . ?
P4 C12 1.844(2) . ?
P4 C11 1.839(2) . ?
P2 C4 1.883(2) . ?
P2 C5 1.844(2) . ?
P2 C6 1.843(2) . ?
P5 C14 1.840(2) . ?
P5 C15 1.845(2) . ?
P5 C13 1.842(2) . ?
P6 C18 1.843(2) . ?
P6 C17 1.844(2) . ?
P6 C16 1.873(2) . ?
P8 C23 1.848(2) . ?
P8 C24 1.846(2) . ?
P8 C22 1.880(2) . ?
P7 C19 1.843(2) . ?
P7 C21 1.851(2) . ?
P7 C20 1.846(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.533(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 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
Mn1 Ge1 Mn2 179.807(15) . . ?
Ge1 Mn1 H1 179.8(12) . . ?
P3 Mn1 Ge1 98.17(3) . . ?
P3 Mn1 P4 83.27(3) . . ?
P3 Mn1 H1 81.9(11) . . ?
P1 Mn1 Ge1 96.59(3) . . ?
P1 Mn1 P3 165.23(2) . . ?
P1 Mn1 P4 94.84(3) . . ?
P1 Mn1 P2 84.23(3) . . ?
P1 Mn1 H1 83.3(11) . . ?
P4 Mn1 Ge1 96.29(2) . . ?
P4 Mn1 H1 83.9(11) . . ?
P2 Mn1 Ge1 97.08(2) . . ?
P2 Mn1 P3 94.22(3) . . ?
P2 Mn1 P4 166.61(2) . . ?
P2 Mn1 H1 82.8(11) . . ?
Ge1 Mn2 H2 178.8(12) . . ?
P5 Mn2 Ge1 96.36(3) . . ?
P5 Mn2 P6 84.03(3) . . ?
P5 Mn2 P8 94.55(3) . . ?
P5 Mn2 P7 166.05(2) . . ?
P5 Mn2 H2 83.0(12) . . ?
P6 Mn2 Ge1 97.27(3) . . ?
P6 Mn2 H2 81.7(12) . . ?
P8 Mn2 Ge1 96.97(3) . . ?
P8 Mn2 P6 165.76(2) . . ?
P8 Mn2 H2 84.0(12) . . ?
P7 Mn2 Ge1 97.59(3) . . ?
P7 Mn2 P6 93.81(3) . . ?
P7 Mn2 P8 84.15(3) . . ?
P7 Mn2 H2 83.1(12) . . ?
C9 P3 Mn1 109.97(7) . . ?
C8 P3 Mn1 117.31(8) . . ?
C8 P3 C9 99.92(10) . . ?
C7 P3 Mn1 126.34(7) . . ?
C7 P3 C9 101.26(10) . . ?
C7 P3 C8 98.03(10) . . ?
C3 P1 Mn1 109.96(7) . . ?
C2 P1 Mn1 118.23(7) . . ?
C2 P1 C3 99.62(10) . . ?
C1 P1 Mn1 126.66(7) . . ?
C1 P1 C3 101.03(10) . . ?
C1 P1 C2 97.07(10) . . ?
C10 P4 Mn1 112.19(7) . . ?
C12 P4 Mn1 118.92(7) . . ?
C12 P4 C10 98.51(10) . . ?
C11 P4 Mn1 124.40(8) . . ?
C11 P4 C10 101.51(10) . . ?
C11 P4 C12 97.02(10) . . ?
C4 P2 Mn1 111.95(7) . . ?
C5 P2 Mn1 124.59(7) . . ?
C5 P2 C4 101.42(10) . . ?
C6 P2 Mn1 118.40(8) . . ?
C6 P2 C4 99.53(10) . . ?
C6 P2 C5 96.92(10) . . ?
C14 P5 Mn2 117.68(8) . . ?
C14 P5 C15 99.36(11) . . ?
C14 P5 C13 97.54(11) . . ?
C15 P5 Mn2 109.76(7) . . ?
C13 P5 Mn2 127.16(8) . . ?
C13 P5 C15 100.98(11) . . ?
C18 P6 Mn2 118.57(9) . . ?
C18 P6 C17 97.11(10) . . ?
C18 P6 C16 99.22(12) . . ?
C17 P6 Mn2 124.40(8) . . ?
C17 P6 C16 101.61(11) . . ?
C16 P6 Mn2 111.89(8) . . ?
C23 P8 Mn2 124.75(8) . . ?
C23 P8 C22 101.28(11) . . ?
C24 P8 Mn2 118.48(8) . . ?
C24 P8 C23 97.04(10) . . ?
C24 P8 C22 99.14(11) . . ?
C22 P8 Mn2 111.98(7) . . ?
C19 P7 Mn2 126.48(8) . . ?
C19 P7 C21 100.93(10) . . ?
C19 P7 C20 97.38(11) . . ?
C21 P7 Mn2 109.64(7) . . ?
C20 P7 Mn2 118.82(8) . . ?
C20 P7 C21 99.20(12) . . ?
P1 C3 H3A 110.1 . . ?
P1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 P1 108.10(14) . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
P3 C9 H9A 110.1 . . ?
P3 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 P3 107.91(13) . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
P2 C4 H4A 109.6 . . ?
P2 C4 H4B 109.6 . . ?
C3 C4 P2 110.42(14) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P4 C10 H10A 109.4 . . ?
P4 C10 H10B 109.4 . . ?
C9 C10 P4 111.23(13) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P6 C18 H18A 109.5 . . ?
P6 C18 H18B 109.5 . . ?
P6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P8 C23 H23A 109.5 . . ?
P8 C23 H23B 109.5 . . ?
P8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P7 C19 H19A 109.5 . . ?
P7 C19 H19B 109.5 . . ?
P7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P7 C21 H21A 110.0 . . ?
P7 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 P7 108.49(15) . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
P8 C24 H24A 109.5 . . ?
P8 C24 H24B 109.5 . . ?
P8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P5 C14 H14A 109.5 . . ?
P5 C14 H14B 109.5 . . ?
P5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P5 C15 H15A 110.0 . . ?
P5 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 P5 108.65(16) . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P6 C17 H17A 109.5 . . ?
P6 C17 H17B 109.5 . . ?
P6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P8 C22 H22A 109.5 . . ?
P8 C22 H22B 109.5 . . ?
C21 C22 P8 110.61(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
P5 C13 H13A 109.5 . . ?
P5 C13 H13B 109.5 . . ?
P5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P7 C20 H20A 109.5 . . ?
P7 C20 H20B 109.5 . . ?
P7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P6 C16 H16A 109.5 . . ?
P6 C16 H16B 109.5 . . ?
C15 C16 P6 110.54(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?

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
Mn1 P3 C9 C10 -43.82(15) . . . . ?
Mn1 P1 C3 C4 -43.48(15) . . . . ?
Mn1 P4 C10 C9 -9.65(16) . . . . ?
Mn1 P2 C4 C3 -15.21(17) . . . . ?
Mn2 P5 C15 C16 -43.37(16) . . . . ?
Mn2 P6 C16 C15 -13.89(18) . . . . ?
Mn2 P8 C22 C21 -11.73(19) . . . . ?
Mn2 P7 C21 C22 -43.40(17) . . . . ?
P3 C9 C10 P4 32.07(17) . . . . ?
P1 C3 C4 P2 35.31(17) . . . . ?
P5 C15 C16 P6 34.59(19) . . . . ?
P7 C21 C22 P8 33.2(2) . . . . ?
C2 P1 C3 C4 81.41(15) . . . . ?
C5 P2 C4 C3 119.68(15) . . . . ?
C12 P4 C10 C9 -135.74(15) . . . . ?
C8 P3 C9 C10 80.18(15) . . . . ?
C18 P6 C16 C15 -139.86(17) . . . . ?
C23 P8 C22 C21 123.29(17) . . . . ?
C19 P7 C21 C22 -178.78(16) . . . . ?
C11 P4 C10 C9 125.25(15) . . . . ?
C24 P8 C22 C21 -137.59(17) . . . . ?
C1 P1 C3 C4 -179.37(14) . . . . ?
C14 P5 C15 C16 80.64(16) . . . . ?
C7 P3 C9 C10 -179.48(14) . . . . ?
C17 P6 C16 C15 120.86(16) . . . . ?
C13 P5 C15 C16 -179.72(15) . . . . ?
C20 P7 C21 C22 81.79(17) . . . . ?
C6 P2 C4 C3 -141.19(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
