#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:48:02 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303781 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719475
loop_
_publ_author_name
'Price, Jeffrey S.'
'Emslie, David J. H.'
_publ_section_title
;
 Manganese germylene hydride complexes: reactivity with carbon dioxide,
 benzophenone, and diisopropylcarbodiimide.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14821
_journal_page_last               14837
_journal_paper_doi               10.1039/d5dt01701g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C31 H57 Ge Mn N2 P4'
_chemical_formula_sum            'C31 H57 Ge Mn N2 P4'
_chemical_formula_weight         709.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.006(16)
_cell_length_b                   13.575(5)
_cell_length_c                   23.674(8)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.21
_cell_volume                     7090(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
424 frames, detector distance = 110.0 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_unetI/netI     0.1598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         1.500
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0851 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.7739.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.199
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0120(6)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         17647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0740
_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)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13427
_reflns_number_total             17647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01701g3.cif
_cod_data_source_block           MnGePh2_CDI
_cod_depositor_comments
'Adding full bibliography for 7719468--7719476.cif.'
_cod_database_code               7719475
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.766
_shelx_estimated_absorpt_t_min   0.603
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5950(11)
 0.4050(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C14A(H14A), C17A(H17A)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C28(H28A,H28B), C29(H29A,H29B), C22A(H22C,
 H22D), C23A(H23C,H23D), C28A(H28C,H28D), C29A(H29C,H29D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A),
  C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C18A(H18D,
 H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27A(H27D,
 H27E,H27F), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.88441(3) 0.88531(4) 0.61452(3) 0.02567(16) Uani 1 1 d . . . . .
Mn1 Mn 0.85074(4) 0.74501(5) 0.53986(4) 0.0246(2) Uani 1 1 d . . . . .
P1 P 0.83364(8) 0.83511(10) 0.45358(7) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.9662(2) 0.8944(3) 0.6248(2) 0.0255(10) Uani 1 1 d . . . . .
C1 C 0.9052(3) 0.8835(4) 0.7074(3) 0.0303(13) Uani 1 1 d . . . . .
P2 P 0.75515(8) 0.77785(10) 0.51490(8) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.9449(3) 0.7555(3) 0.5596(2) 0.0276(11) Uani 1 1 d . . . . .
C2 C 0.9632(3) 0.8604(4) 0.7557(3) 0.0323(13) Uani 1 1 d . . . . .
H2 H 0.994087 0.845040 0.744490 0.039 Uiso 1 1 calc R U . . .
P3 P 0.87230(8) 0.64686(9) 0.62437(7) 0.0287(3) Uani 1 1 d . . . . .
C3 C 0.9768(3) 0.8592(4) 0.8198(3) 0.0373(15) Uani 1 1 d . . . . .
H3 H 1.016635 0.843154 0.851697 0.045 Uiso 1 1 calc R U . . .
P4 P 0.82180(8) 0.60271(9) 0.48391(8) 0.0318(4) Uani 1 1 d . . . . .
C4 C 0.9321(4) 0.8817(4) 0.8377(3) 0.0386(16) Uani 1 1 d . . . . .
H4 H 0.941285 0.880195 0.881446 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8747(4) 0.9058(4) 0.7911(3) 0.0380(15) Uani 1 1 d . . . . .
H5 H 0.844092 0.922172 0.802516 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8617(3) 0.9061(4) 0.7272(3) 0.0339(14) Uani 1 1 d . . . . .
H6 H 0.821713 0.922198 0.695609 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8625(3) 1.0308(4) 0.6041(3) 0.0307(13) Uani 1 1 d . . . . .
C8 C 0.8906(3) 1.0965(4) 0.6556(3) 0.0370(15) Uani 1 1 d . . . . .
H8 H 0.917042 1.071254 0.696910 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8809(3) 1.1974(4) 0.6478(3) 0.0397(15) Uani 1 1 d . . . . .
H9 H 0.901320 1.239950 0.683484 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8420(4) 1.2364(4) 0.5890(4) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.835906 1.305563 0.583655 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8117(4) 1.1729(4) 0.5374(4) 0.0453(17) Uani 1 1 d . . . . .
H11 H 0.783862 1.198280 0.496605 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8225(3) 1.0721(4) 0.5458(3) 0.0389(15) Uani 1 1 d . . . . .
H12 H 0.801587 1.029767 0.510027 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9813(3) 0.8250(4) 0.5942(3) 0.0282(13) Uani 1 1 d . . . . .
H13 H 1.020905 0.827038 0.598099 0.034 Uiso 1 1 calc R U . . .
C14 C 1.0092(3) 0.9758(4) 0.6566(3) 0.0325(14) Uani 1 1 d . . . . .
H14 H 0.997662 1.006316 0.687755 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0048(3) 1.0567(4) 0.6095(3) 0.0389(15) Uani 1 1 d . . . . .
H15A H 1.018127 1.030581 0.579592 0.058 Uiso 1 1 calc R U . . .
H15B H 1.030773 1.112211 0.633206 0.058 Uiso 1 1 calc R U . . .
H15C H 0.962718 1.079230 0.585582 0.058 Uiso 1 1 calc R U . . .
C16 C 1.0744(3) 0.9415(4) 0.6946(3) 0.0398(15) Uani 1 1 d . . . . .
H16A H 1.076180 0.884188 0.720551 0.060 Uiso 1 1 calc R U . . .
H16B H 1.099095 0.994854 0.722637 0.060 Uiso 1 1 calc R U . . .
H16C H 1.090093 0.923400 0.665053 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9734(3) 0.6871(4) 0.5319(3) 0.0325(13) Uani 1 1 d . . . . .
H17 H 0.939445 0.655785 0.493594 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0158(3) 0.7349(4) 0.5088(3) 0.0373(15) Uani 1 1 d . . . . .
H18A H 0.995855 0.792735 0.482452 0.056 Uiso 1 1 calc R U . . .
H18B H 1.024738 0.687172 0.483360 0.056 Uiso 1 1 calc R U . . .
H18C H 1.053624 0.755181 0.545933 0.056 Uiso 1 1 calc R U . . .
C19 C 1.0071(3) 0.6038(4) 0.5789(3) 0.0386(15) Uani 1 1 d . . . . .
H19A H 1.041003 0.631284 0.617396 0.058 Uiso 1 1 calc R U . . .
H19B H 1.022618 0.556964 0.558657 0.058 Uiso 1 1 calc R U . . .
H19C H 0.979264 0.569806 0.590792 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8799(3) 0.9444(4) 0.4588(3) 0.0367(14) Uani 1 1 d . . . . .
H20A H 0.877765 0.992200 0.488702 0.055 Uiso 1 1 calc R U . . .
H20B H 0.864370 0.974657 0.416372 0.055 Uiso 1 1 calc R U . . .
H20C H 0.922157 0.924401 0.474078 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8398(4) 0.7788(5) 0.3857(3) 0.0469(18) Uani 1 1 d . . . . .
H21A H 0.881396 0.755803 0.400345 0.070 Uiso 1 1 calc R U . . .
H21B H 0.829393 0.827810 0.351763 0.070 Uiso 1 1 calc R U . . .
H21C H 0.811838 0.722866 0.369123 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7557(3) 0.8864(4) 0.4123(3) 0.0341(14) Uani 1 1 d . . . . .
H22A H 0.756831 0.957160 0.422938 0.041 Uiso 1 1 calc R U . . .
H22B H 0.739531 0.880518 0.365441 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7139(3) 0.8315(5) 0.4327(3) 0.0429(16) Uani 1 1 d . . . . .
H23A H 0.692992 0.777907 0.401697 0.051 Uiso 1 1 calc R U . . .
H23B H 0.682585 0.877701 0.431102 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7350(3) 0.8678(4) 0.5608(3) 0.0383(15) Uani 1 1 d . . . . .
H24A H 0.690855 0.873795 0.541209 0.057 Uiso 1 1 calc R U . . .
H24B H 0.752695 0.932064 0.560459 0.057 Uiso 1 1 calc R U . . .
H24C H 0.750979 0.844943 0.605117 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6951(3) 0.6910(4) 0.5071(3) 0.0415(16) Uani 1 1 d . . . . .
H25A H 0.694423 0.634537 0.480986 0.062 Uiso 1 1 calc R U . . .
H25B H 0.655738 0.724356 0.486595 0.062 Uiso 1 1 calc R U . . .
H25C H 0.703348 0.667967 0.549711 0.062 Uiso 1 1 calc R U . . .
C26 C 0.9493(3) 0.6384(4) 0.6927(3) 0.0327(14) Uani 1 1 d . . . . .
H26A H 0.978932 0.660743 0.679402 0.049 Uiso 1 1 calc R U . . .
H26B H 0.957906 0.569866 0.707289 0.049 Uiso 1 1 calc R U . . .
H26C H 0.951970 0.680024 0.727768 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8262(3) 0.6556(4) 0.6674(3) 0.0367(15) Uani 1 1 d . . . . .
H27A H 0.835934 0.717074 0.691991 0.055 Uiso 1 1 calc R U . . .
H27B H 0.835515 0.599493 0.696642 0.055 Uiso 1 1 calc R U . . .
H27C H 0.783027 0.654783 0.636306 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8599(3) 0.5146(4) 0.6020(3) 0.0390(15) Uani 1 1 d . . . . .
H28A H 0.896990 0.485410 0.603932 0.047 Uiso 1 1 calc R U . . .
H28B H 0.849594 0.478018 0.631766 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8073(3) 0.5093(4) 0.5336(3) 0.0422(17) Uani 1 1 d . . . . .
H29A H 0.768504 0.523643 0.533495 0.051 Uiso 1 1 calc R U . . .
H29B H 0.804901 0.442446 0.515740 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8668(3) 0.5192(4) 0.4595(3) 0.0385(15) Uani 1 1 d . . . . .
H30A H 0.873634 0.551494 0.426366 0.058 Uiso 1 1 calc R U . . .
H30B H 0.844479 0.457691 0.442498 0.058 Uiso 1 1 calc R U . . .
H30C H 0.905927 0.504831 0.496719 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7521(4) 0.5874(5) 0.4082(4) 0.0503(19) Uani 1 1 d . . . . .
H31A H 0.720022 0.628433 0.408451 0.075 Uiso 1 1 calc R U . . .
H31B H 0.739623 0.518119 0.402880 0.075 Uiso 1 1 calc R U . . .
H31C H 0.759443 0.607356 0.372610 0.075 Uiso 1 1 calc R U . . .
Ge1A Ge 0.38986(3) 0.59718(4) 0.27427(3) 0.02597(16) Uani 1 1 d . . . . .
Mn1A Mn 0.35777(4) 0.73570(5) 0.31811(4) 0.0255(2) Uani 1 1 d . . . . .
P1A P 0.34509(8) 0.64594(10) 0.39061(7) 0.0311(4) Uani 1 1 d . . . . .
N1A N 0.4721(2) 0.5862(3) 0.3414(2) 0.0272(10) Uani 1 1 d . . . . .
C1A C 0.4099(3) 0.6005(3) 0.2007(3) 0.0292(13) Uani 1 1 d . . . . .
P2A P 0.26179(8) 0.70093(10) 0.25327(8) 0.0339(4) Uani 1 1 d . . . . .
N2A N 0.4521(2) 0.7268(3) 0.3877(2) 0.0271(11) Uani 1 1 d . . . . .
C2A C 0.4679(3) 0.6281(4) 0.2091(3) 0.0304(13) Uani 1 1 d . . . . .
H2A H 0.498984 0.642530 0.251038 0.036 Uiso 1 1 calc R U . . .
P3A P 0.37500(8) 0.83436(10) 0.25230(7) 0.0305(4) Uani 1 1 d . . . . .
C3A C 0.4811(3) 0.6350(4) 0.1580(3) 0.0346(14) Uani 1 1 d . . . . .
H3A H 0.520277 0.654649 0.165119 0.042 Uiso 1 1 calc R U . . .
P4A P 0.33001(8) 0.87633(9) 0.34775(7) 0.0304(4) Uani 1 1 d . . . . .
C4A C 0.4363(3) 0.6129(4) 0.0970(3) 0.0344(15) Uani 1 1 d . . . . .
H4A H 0.444463 0.617574 0.061750 0.041 Uiso 1 1 calc R U . . .
C5A C 0.3798(3) 0.5840(4) 0.0874(3) 0.0359(15) Uani 1 1 d . . . . .
H5A H 0.349162 0.568095 0.045476 0.043 Uiso 1 1 calc R U . . .
C6A C 0.3671(3) 0.5778(4) 0.1393(3) 0.0339(14) Uani 1 1 d . . . . .
H6A H 0.327901 0.557472 0.131642 0.041 Uiso 1 1 calc R U . . .
C7A C 0.3639(3) 0.4533(3) 0.2621(3) 0.0306(13) Uani 1 1 d . . . . .
C8A C 0.3216(3) 0.4182(4) 0.2797(3) 0.0320(13) Uani 1 1 d . . . . .
H8A H 0.303418 0.463224 0.296285 0.038 Uiso 1 1 calc R U . . .
C9A C 0.3050(4) 0.3194(4) 0.2738(3) 0.0411(16) Uani 1 1 d . . . . .
H9A H 0.274454 0.298046 0.284116 0.049 Uiso 1 1 calc R U . . .
C10A C 0.3339(4) 0.2518(4) 0.2525(3) 0.0414(17) Uani 1 1 d . . . . .
H10A H 0.324890 0.183556 0.250575 0.050 Uiso 1 1 calc R U . . .
C11A C 0.3757(3) 0.2853(4) 0.2342(3) 0.0395(16) Uani 1 1 d . . . . .
H11A H 0.394853 0.239710 0.219049 0.047 Uiso 1 1 calc R U . . .
C12A C 0.3900(3) 0.3851(3) 0.2378(3) 0.0313(13) Uani 1 1 d . . . . .
H12A H 0.417748 0.407185 0.223569 0.038 Uiso 1 1 calc R U . . .
C13A C 0.4885(3) 0.6565(3) 0.3877(3) 0.0277(12) Uani 1 1 d . . . . .
H13A H 0.528658 0.654809 0.422155 0.033 Uiso 1 1 calc R U . . .
C14A C 0.5151(3) 0.5074(4) 0.3490(3) 0.0288(12) Uani 1 1 d . . . . .
H14A H 0.502286 0.480011 0.305293 0.035 Uiso 1 1 calc R U . . .
C15A C 0.5801(3) 0.5413(5) 0.3744(3) 0.0426(16) Uani 1 1 d . . . . .
H15D H 0.581068 0.601040 0.351711 0.064 Uiso 1 1 calc R U . . .
H15E H 0.603702 0.489335 0.367641 0.064 Uiso 1 1 calc R U . . .
H15F H 0.597515 0.555322 0.420283 0.064 Uiso 1 1 calc R U . . .
C16A C 0.5107(4) 0.4224(4) 0.3895(3) 0.0405(16) Uani 1 1 d . . . . .
H16D H 0.522313 0.446126 0.432819 0.061 Uiso 1 1 calc R U . . .
H16E H 0.537934 0.369075 0.391541 0.061 Uiso 1 1 calc R U . . .
H16F H 0.468906 0.397871 0.369833 0.061 Uiso 1 1 calc R U . . .
C17A C 0.4831(3) 0.7954(4) 0.4427(3) 0.0304(13) Uani 1 1 d . . . . .
H17A H 0.450433 0.829041 0.448599 0.036 Uiso 1 1 calc R U . . .
C18A C 0.5171(3) 0.8764(4) 0.4274(3) 0.0381(15) Uani 1 1 d . . . . .
H18D H 0.549156 0.846554 0.420378 0.057 Uiso 1 1 calc R U . . .
H18E H 0.535113 0.922640 0.463342 0.057 Uiso 1 1 calc R U . . .
H18F H 0.488708 0.911662 0.388692 0.057 Uiso 1 1 calc R U . . .
C19A C 0.5252(3) 0.7478(4) 0.5065(3) 0.0363(15) Uani 1 1 d . . . . .
H19D H 0.505422 0.689650 0.512999 0.054 Uiso 1 1 calc R U . . .
H19E H 0.534380 0.795020 0.541207 0.054 Uiso 1 1 calc R U . . .
H19F H 0.562842 0.727873 0.506538 0.054 Uiso 1 1 calc R U . . .
C20A C 0.3584(4) 0.7001(4) 0.4676(3) 0.0396(16) Uani 1 1 d . . . . .
H20D H 0.401506 0.716273 0.493086 0.059 Uiso 1 1 calc R U . . .
H20E H 0.346715 0.652656 0.490977 0.059 Uiso 1 1 calc R U . . .
H20F H 0.334180 0.760163 0.459588 0.059 Uiso 1 1 calc R U . . .
C21A C 0.3898(3) 0.5327(4) 0.4255(3) 0.0330(13) Uani 1 1 d . . . . .
H21D H 0.384626 0.487482 0.391026 0.050 Uiso 1 1 calc R U . . .
H21E H 0.375672 0.500812 0.453218 0.050 Uiso 1 1 calc R U . . .
H21F H 0.432743 0.549817 0.450750 0.050 Uiso 1 1 calc R U . . .
C22A C 0.2657(3) 0.6018(4) 0.3621(3) 0.0398(16) Uani 1 1 d . . . . .
H22C H 0.266155 0.529406 0.367519 0.048 Uiso 1 1 calc R U . . .
H22D H 0.249348 0.631621 0.388933 0.048 Uiso 1 1 calc R U . . .
C23A C 0.2250(3) 0.6266(5) 0.2939(3) 0.0421(16) Uani 1 1 d . . . . .
H23C H 0.190064 0.664263 0.291334 0.050 Uiso 1 1 calc R U . . .
H23D H 0.209157 0.564531 0.269795 0.050 Uiso 1 1 calc R U . . .
C24A C 0.1976(3) 0.7882(4) 0.2103(3) 0.0401(15) Uani 1 1 d . . . . .
H24D H 0.195975 0.835036 0.240943 0.060 Uiso 1 1 calc R U . . .
H24E H 0.159449 0.751238 0.189582 0.060 Uiso 1 1 calc R U . . .
H24F H 0.203559 0.824025 0.177784 0.060 Uiso 1 1 calc R U . . .
C25A C 0.2400(3) 0.6239(4) 0.1813(3) 0.0356(14) Uani 1 1 d . . . . .
H25D H 0.248209 0.659935 0.150322 0.053 Uiso 1 1 calc R U . . .
H25E H 0.196748 0.608256 0.162037 0.053 Uiso 1 1 calc R U . . .
H25F H 0.263643 0.562773 0.193474 0.053 Uiso 1 1 calc R U . . .
C26A C 0.4516(3) 0.8468(4) 0.2581(3) 0.0347(14) Uani 1 1 d . . . . .
H26D H 0.480487 0.805685 0.293202 0.052 Uiso 1 1 calc R U . . .
H26E H 0.464497 0.915833 0.266323 0.052 Uiso 1 1 calc R U . . .
H26F H 0.449995 0.825583 0.217774 0.052 Uiso 1 1 calc R U . . .
C27A C 0.3286(3) 0.8236(4) 0.1645(3) 0.0345(14) Uani 1 1 d . . . . .
H27D H 0.335739 0.759297 0.150461 0.052 Uiso 1 1 calc R U . . .
H27E H 0.339898 0.875952 0.143583 0.052 Uiso 1 1 calc R U . . .
H27F H 0.285624 0.829957 0.152870 0.052 Uiso 1 1 calc R U . . .
C28A C 0.3592(3) 0.9660(4) 0.2612(3) 0.0360(15) Uani 1 1 d . . . . .
H28C H 0.396344 0.998610 0.293846 0.043 Uiso 1 1 calc R U . . .
H28D H 0.345270 1.001188 0.220068 0.043 Uiso 1 1 calc R U . . .
C29A C 0.3088(3) 0.9678(4) 0.2824(3) 0.0379(15) Uani 1 1 d . . . . .
H29C H 0.269097 0.950563 0.245871 0.045 Uiso 1 1 calc R U . . .
H29D H 0.305769 1.034335 0.297749 0.045 Uiso 1 1 calc R U . . .
C30A C 0.3780(3) 0.9639(4) 0.4130(3) 0.0375(15) Uani 1 1 d . . . . .
H30D H 0.388120 0.934485 0.454637 0.056 Uiso 1 1 calc R U . . .
H30E H 0.355578 1.025403 0.407926 0.056 Uiso 1 1 calc R U . . .
H30F H 0.415309 0.977872 0.410637 0.056 Uiso 1 1 calc R U . . .
C31A C 0.2640(4) 0.8824(4) 0.3635(4) 0.0449(18) Uani 1 1 d . . . . .
H31D H 0.236966 0.826496 0.342831 0.067 Uiso 1 1 calc R U . . .
H31E H 0.241885 0.944100 0.346240 0.067 Uiso 1 1 calc R U . . .
H31F H 0.278189 0.879872 0.409774 0.067 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
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
N1 Ge1 Mn1 97.06(13) . . ?
N1 Ge1 C1 98.5(2) . . ?
N1 Ge1 C7 99.3(2) . . ?
C1 Ge1 Mn1 126.99(15) . . ?
C1 Ge1 C7 93.5(2) . . ?
C7 Ge1 Mn1 133.08(18) . . ?
P1 Mn1 Ge1 94.94(5) . . ?
P1 Mn1 P3 175.54(7) . . ?
P1 Mn1 P4 93.51(7) . . ?
P2 Mn1 Ge1 89.84(6) . . ?
P2 Mn1 P1 85.89(7) . . ?
P2 Mn1 P3 97.64(7) . . ?
P2 Mn1 P4 90.46(7) . . ?
N2 Mn1 Ge1 79.95(11) . . ?
N2 Mn1 P1 83.29(13) . . ?
N2 Mn1 P2 164.39(12) . . ?
N2 Mn1 P3 93.76(13) . . ?
N2 Mn1 P4 101.37(12) . . ?
P3 Mn1 Ge1 87.81(5) . . ?
P3 Mn1 P4 83.77(6) . . ?
P4 Mn1 Ge1 171.54(6) . . ?
C20 P1 Mn1 122.1(2) . . ?
C20 P1 C22 101.7(3) . . ?
C21 P1 Mn1 120.5(2) . . ?
C21 P1 C20 94.8(3) . . ?
C21 P1 C22 101.2(3) . . ?
C22 P1 Mn1 112.7(2) . . ?
C13 N1 Ge1 115.7(4) . . ?
C13 N1 C14 118.4(5) . . ?
C14 N1 Ge1 125.5(3) . . ?
C2 C1 Ge1 122.3(4) . . ?
C2 C1 C6 116.3(5) . . ?
C6 C1 Ge1 121.4(5) . . ?
C23 P2 Mn1 110.6(2) . . ?
C24 P2 Mn1 122.1(2) . . ?
C24 P2 C23 100.7(3) . . ?
C25 P2 Mn1 128.3(2) . . ?
C25 P2 C23 97.0(3) . . ?
C25 P2 C24 92.7(3) . . ?
C13 N2 Mn1 123.3(4) . . ?
C13 N2 C17 113.0(5) . . ?
C17 N2 Mn1 123.7(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C26 P3 Mn1 122.10(19) . . ?
C26 P3 C27 100.5(3) . . ?
C26 P3 C28 98.9(3) . . ?
C27 P3 Mn1 119.8(2) . . ?
C28 P3 Mn1 112.4(2) . . ?
C28 P3 C27 98.8(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(7) . . ?
C4 C3 H3 119.8 . . ?
C29 P4 Mn1 108.3(2) . . ?
C30 P4 Mn1 128.7(2) . . ?
C30 P4 C29 96.1(3) . . ?
C31 P4 Mn1 124.4(2) . . ?
C31 P4 C29 99.3(3) . . ?
C31 P4 C30 93.5(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.8(7) . . ?
C5 C6 H6 118.6 . . ?
C8 C7 Ge1 121.1(5) . . ?
C12 C7 Ge1 122.7(4) . . ?
C12 C7 C8 116.1(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(6) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 122.7(6) . . ?
C7 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N1 C13 H13 118.1 . . ?
N2 C13 N1 123.8(6) . . ?
N2 C13 H13 118.1 . . ?
N1 C14 H14 107.0 . . ?
N1 C14 C15 112.4(5) . . ?
N1 C14 C16 113.2(5) . . ?
C15 C14 H14 107.0 . . ?
C16 C14 H14 107.0 . . ?
C16 C14 C15 109.9(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17 106.7 . . ?
N2 C17 C18 116.2(4) . . ?
N2 C17 C19 110.7(5) . . ?
C18 C17 H17 106.7 . . ?
C19 C17 H17 106.7 . . ?
C19 C17 C18 109.4(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 P1 110.8(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
P2 C23 H23A 109.0 . . ?
P2 C23 H23B 109.0 . . ?
C22 C23 P2 113.1(5) . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 C26 H26A 109.5 . . ?
P3 C26 H26B 109.5 . . ?
P3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C27 H27A 109.5 . . ?
P3 C27 H27B 109.5 . . ?
P3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P3 C28 H28A 110.3 . . ?
P3 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 P3 107.0(4) . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
P4 C29 H29A 110.1 . . ?
P4 C29 H29B 110.1 . . ?
C28 C29 P4 107.9(4) . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
P4 C30 H30A 109.5 . . ?
P4 C30 H30B 109.5 . . ?
P4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P4 C31 H31A 109.5 . . ?
P4 C31 H31B 109.5 . . ?
P4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1A Ge1A Mn1A 98.32(13) . . ?
N1A Ge1A C1A 96.4(2) . . ?
N1A Ge1A C7A 100.9(2) . . ?
C1A Ge1A Mn1A 127.45(14) . . ?
C1A Ge1A C7A 95.2(2) . . ?
C7A Ge1A Mn1A 130.37(17) . . ?
P1A Mn1A Ge1A 95.70(5) . . ?
P1A Mn1A P4A 92.68(6) . . ?
P2A Mn1A Ge1A 90.40(6) . . ?
P2A Mn1A P1A 85.24(8) . . ?
P2A Mn1A P3A 98.40(8) . . ?
P2A Mn1A P4A 90.25(7) . . ?
N2A Mn1A Ge1A 79.77(11) . . ?
N2A Mn1A P1A 83.24(13) . . ?
N2A Mn1A P2A 164.01(12) . . ?
N2A Mn1A P3A 93.77(13) . . ?
N2A Mn1A P4A 101.32(12) . . ?
P3A Mn1A Ge1A 87.47(5) . . ?
P3A Mn1A P1A 175.18(7) . . ?
P3A Mn1A P4A 84.18(6) . . ?
P4A Mn1A Ge1A 171.62(5) . . ?
C20A P1A Mn1A 120.93(19) . . ?
C20A P1A C21A 95.7(3) . . ?
C20A P1A C22A 98.8(3) . . ?
C21A P1A Mn1A 121.3(2) . . ?
C21A P1A C22A 102.1(3) . . ?
C22A P1A Mn1A 114.0(2) . . ?
C13A N1A Ge1A 114.3(4) . . ?
C13A N1A C14A 119.1(5) . . ?
C14A N1A Ge1A 126.5(3) . . ?
C2A C1A Ge1A 122.4(4) . . ?
C6A C1A Ge1A 121.2(5) . . ?
C6A C1A C2A 116.3(5) . . ?
C23A P2A Mn1A 112.8(2) . . ?
C24A P2A Mn1A 128.2(2) . . ?
C24A P2A C23A 96.7(3) . . ?
C25A P2A Mn1A 120.9(2) . . ?
C25A P2A C23A 99.4(3) . . ?
C25A P2A C24A 93.0(3) . . ?
C13A N2A Mn1A 123.3(4) . . ?
C13A N2A C17A 112.2(5) . . ?
C17A N2A Mn1A 124.5(4) . . ?
C1A C2A H2A 118.7 . . ?
C3A C2A C1A 122.6(6) . . ?
C3A C2A H2A 118.7 . . ?
C26A P3A Mn1A 122.0(2) . . ?
C26A P3A C28A 99.8(3) . . ?
C27A P3A Mn1A 120.6(2) . . ?
C27A P3A C26A 99.7(3) . . ?
C27A P3A C28A 98.6(3) . . ?
C28A P3A Mn1A 111.9(2) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A C2A 118.9(6) . . ?
C4A C3A H3A 120.5 . . ?
C29A P4A Mn1A 108.43(19) . . ?
C29A P4A C30A 94.8(3) . . ?
C29A P4A C31A 101.9(3) . . ?
C30A P4A Mn1A 128.7(2) . . ?
C31A P4A Mn1A 122.2(2) . . ?
C31A P4A C30A 95.2(3) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 119.9(5) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.5(6) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 121.7(6) . . ?
C1A C6A H6A 119.1 . . ?
C5A C6A H6A 119.1 . . ?
C8A C7A Ge1A 121.6(4) . . ?
C8A C7A C12A 117.6(5) . . ?
C12A C7A Ge1A 120.8(4) . . ?
C7A C8A H8A 118.9 . . ?
C7A C8A C9A 122.2(6) . . ?
C9A C8A H8A 118.9 . . ?
C8A C9A H9A 120.4 . . ?
C8A C9A C10A 119.1(6) . . ?
C10A C9A H9A 120.4 . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A C9A 119.5(5) . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11A 119.6 . . ?
C10A C11A C12A 120.7(6) . . ?
C12A C11A H11A 119.6 . . ?
C7A C12A H12A 119.7 . . ?
C11A C12A C7A 120.6(6) . . ?
C11A C12A H12A 119.7 . . ?
N1A C13A H13A 118.0 . . ?
N2A C13A N1A 124.1(6) . . ?
N2A C13A H13A 118.0 . . ?
N1A C14A H14A 106.5 . . ?
N1A C14A C15A 114.5(5) . . ?
N1A C14A C16A 111.1(5) . . ?
C15A C14A H14A 106.5 . . ?
C15A C14A C16A 111.1(5) . . ?
C16A C14A H14A 106.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N2A C17A H17A 106.6 . . ?
N2A C17A C18A 111.1(4) . . ?
N2A C17A C19A 115.8(4) . . ?
C18A C17A H17A 106.6 . . ?
C19A C17A H17A 106.6 . . ?
C19A C17A C18A 109.8(5) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
P1A C20A H20D 109.5 . . ?
P1A C20A H20E 109.5 . . ?
P1A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P1A C21A H21D 109.5 . . ?
P1A C21A H21E 109.5 . . ?
P1A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
P1A C22A H22C 109.0 . . ?
P1A C22A H22D 109.0 . . ?
H22C C22A H22D 107.8 . . ?
C23A C22A P1A 112.8(4) . . ?
C23A C22A H22C 109.0 . . ?
C23A C22A H22D 109.0 . . ?
P2A C23A H23C 108.5 . . ?
P2A C23A H23D 108.5 . . ?
C22A C23A P2A 115.0(5) . . ?
C22A C23A H23C 108.5 . . ?
C22A C23A H23D 108.5 . . ?
H23C C23A H23D 107.5 . . ?
P2A C24A H24D 109.5 . . ?
P2A C24A H24E 109.5 . . ?
P2A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
P2A C25A H25D 109.5 . . ?
P2A C25A H25E 109.5 . . ?
P2A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
P3A C26A H26D 109.5 . . ?
P3A C26A H26E 109.5 . . ?
P3A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
P3A C27A H27D 109.5 . . ?
P3A C27A H27E 109.5 . . ?
P3A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
P3A C28A H28C 110.2 . . ?
P3A C28A H28D 110.2 . . ?
H28C C28A H28D 108.5 . . ?
C29A C28A P3A 107.4(4) . . ?
C29A C28A H28C 110.2 . . ?
C29A C28A H28D 110.2 . . ?
P4A C29A H29C 110.2 . . ?
P4A C29A H29D 110.2 . . ?
C28A C29A P4A 107.5(4) . . ?
C28A C29A H29C 110.2 . . ?
C28A C29A H29D 110.2 . . ?
H29C C29A H29D 108.5 . . ?
P4A C30A H30D 109.5 . . ?
P4A C30A H30E 109.5 . . ?
P4A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
P4A C31A H31D 109.5 . . ?
P4A C31A H31E 109.5 . . ?
P4A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
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 2.4616(11) . ?
Ge1 N1 1.947(5) . ?
Ge1 C1 2.007(6) . ?
Ge1 C7 2.033(5) . ?
Mn1 P1 2.2424(17) . ?
Mn1 P2 2.221(3) . ?
Mn1 N2 2.179(6) . ?
Mn1 P3 2.2480(16) . ?
Mn1 P4 2.2599(17) . ?
P1 C20 1.850(6) . ?
P1 C21 1.850(6) . ?
P1 C22 1.856(7) . ?
N1 C13 1.347(6) . ?
N1 C14 1.476(7) . ?
C1 C2 1.396(9) . ?
C1 C6 1.408(9) . ?
P2 C23 1.869(6) . ?
P2 C24 1.855(6) . ?
P2 C25 1.849(7) . ?
N2 C13 1.299(8) . ?
N2 C17 1.495(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(8) . ?
P3 C26 1.845(7) . ?
P3 C27 1.868(6) . ?
P3 C28 1.856(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(10) . ?
P4 C29 1.877(6) . ?
P4 C30 1.871(6) . ?
P4 C31 1.831(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(8) . ?
C7 C12 1.386(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.532(8) . ?
C14 C16 1.518(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.547(8) . ?
C17 C19 1.531(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.534(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.534(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Ge1A Mn1A 2.4580(11) . ?
Ge1A N1A 1.923(5) . ?
Ge1A C1A 2.028(5) . ?
Ge1A C7A 2.035(5) . ?
Mn1A P1A 2.2459(16) . ?
Mn1A P2A 2.207(3) . ?
Mn1A N2A 2.153(6) . ?
Mn1A P3A 2.2450(17) . ?
Mn1A P4A 2.2533(16) . ?
P1A C20A 1.844(6) . ?
P1A C21A 1.851(6) . ?
P1A C22A 1.869(7) . ?
N1A C13A 1.364(6) . ?
N1A C14A 1.468(7) . ?
C1A C2A 1.418(9) . ?
C1A C6A 1.375(9) . ?
P2A C23A 1.903(6) . ?
P2A C24A 1.865(7) . ?
P2A C25A 1.849(6) . ?
N2A C13A 1.318(7) . ?
N2A C17A 1.488(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.399(8) . ?
P3A C26A 1.861(7) . ?
P3A C27A 1.849(6) . ?
P3A C28A 1.864(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.380(9) . ?
P4A C29A 1.856(6) . ?
P4A C30A 1.869(6) . ?
P4A C31A 1.859(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.380(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.408(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.390(8) . ?
C7A C12A 1.404(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.392(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.402(9) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.381(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.394(7) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A H14A 1.0000 . ?
C14A C15A 1.514(10) . ?
C14A C16A 1.536(8) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.535(8) . ?
C17A C19A 1.520(9) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.485(10) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.560(9) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 N1 C13 N2 0.0(7) . . . . ?
Ge1 N1 C14 C15 -91.7(5) . . . . ?
Ge1 N1 C14 C16 143.1(4) . . . . ?
Ge1 C1 C2 C3 -179.8(4) . . . . ?
Ge1 C1 C6 C5 -179.8(4) . . . . ?
Ge1 C7 C8 C9 173.2(5) . . . . ?
Ge1 C7 C12 C11 -173.9(5) . . . . ?
Mn1 P1 C22 C23 -17.6(5) . . . . ?
Mn1 P2 C23 C22 -27.3(5) . . . . ?
Mn1 N2 C13 N1 4.3(7) . . . . ?
Mn1 N2 C17 C18 138.4(5) . . . . ?
Mn1 N2 C17 C19 -96.0(6) . . . . ?
Mn1 P3 C28 C29 -31.8(5) . . . . ?
Mn1 P4 C29 C28 -45.3(5) . . . . ?
P1 C22 C23 P2 27.7(6) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
P3 C28 C29 P4 47.0(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C1 -0.7(9) . . . . ?
C6 C1 C2 C3 0.4(8) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C8 C7 C12 C11 1.9(10) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C9 C10 C11 C12 -1.7(10) . . . . ?
C10 C11 C12 C7 0.2(10) . . . . ?
C12 C7 C8 C9 -2.7(9) . . . . ?
C13 N1 C14 C15 80.9(6) . . . . ?
C13 N1 C14 C16 -44.3(7) . . . . ?
C13 N2 C17 C18 -38.4(7) . . . . ?
C13 N2 C17 C19 87.2(6) . . . . ?
C14 N1 C13 N2 -173.3(5) . . . . ?
C17 N2 C13 N1 -178.9(5) . . . . ?
C20 P1 C22 C23 -150.1(4) . . . . ?
C21 P1 C22 C23 112.5(5) . . . . ?
C24 P2 C23 C22 103.1(5) . . . . ?
C25 P2 C23 C22 -162.9(5) . . . . ?
C26 P3 C28 C29 -162.1(5) . . . . ?
C27 P3 C28 C29 95.7(5) . . . . ?
C30 P4 C29 C28 88.9(5) . . . . ?
C31 P4 C29 C28 -176.5(4) . . . . ?
Ge1A N1A C13A N2A 0.0(7) . . . . ?
Ge1A N1A C14A C15A 143.4(4) . . . . ?
Ge1A N1A C14A C16A -89.7(5) . . . . ?
Ge1A C1A C2A C3A -176.9(4) . . . . ?
Ge1A C1A C6A C5A 177.2(4) . . . . ?
Ge1A C7A C8A C9A -177.6(5) . . . . ?
Ge1A C7A C12A C11A 174.9(5) . . . . ?
Mn1A P1A C22A C23A 4.8(5) . . . . ?
Mn1A N2A C13A N1A 5.1(7) . . . . ?
Mn1A N2A C17A C18A -97.8(5) . . . . ?
Mn1A N2A C17A C19A 136.1(4) . . . . ?
Mn1A P3A C28A C29A -29.2(5) . . . . ?
Mn1A P4A C29A C28A -46.6(4) . . . . ?
P1A C22A C23A P2A -2.4(6) . . . . ?
C1A C2A C3A C4A -0.9(8) . . . . ?
C2A C1A C6A C5A -1.4(8) . . . . ?
C2A C3A C4A C5A -0.4(8) . . . . ?
P3A C28A C29A P4A 46.3(5) . . . . ?
C3A C4A C5A C6A 0.7(8) . . . . ?
C4A C5A C6A C1A 0.3(8) . . . . ?
C6A C1A C2A C3A 1.7(8) . . . . ?
C7A C8A C9A C10A 3.3(10) . . . . ?
C8A C7A C12A C11A -2.7(9) . . . . ?
C8A C9A C10A C11A -3.7(10) . . . . ?
C9A C10A C11A C12A 1.0(10) . . . . ?
C10A C11A C12A C7A 2.2(10) . . . . ?
C12A C7A C8A C9A -0.1(9) . . . . ?
C13A N1A C14A C15A -41.6(7) . . . . ?
C13A N1A C14A C16A 85.2(6) . . . . ?
C13A N2A C17A C18A 84.9(6) . . . . ?
C13A N2A C17A C19A -41.2(7) . . . . ?
C14A N1A C13A N2A -175.5(5) . . . . ?
C17A N2A C13A N1A -177.6(5) . . . . ?
C20A P1A C22A C23A 134.4(5) . . . . ?
C21A P1A C22A C23A -127.8(5) . . . . ?
C26A P3A C28A C29A -159.7(4) . . . . ?
C27A P3A C28A C29A 98.8(5) . . . . ?
C30A P4A C29A C28A 87.0(4) . . . . ?
C31A P4A C29A C28A -176.7(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5950(11)
2 0.4050(11)
