# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_MnGeHEt2_H2_trans
_database_code_depnum_ccdc_archive 'CCDC 2447494'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.54(C16 H43 Ge1 Mn P4), 0.40(C16 H45 Ge1 Mn P4), 0.06(C16 H45 Ge1 Mn P4)'
_chemical_formula_sum            'C16 H43.92 Ge Mn P4'
_chemical_formula_weight         487.84
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.159(3)
_cell_length_b                   9.8098(18)
_cell_length_c                   14.115(3)
_cell_angle_alpha                88.987(10)
_cell_angle_beta                 75.985(19)
_cell_angle_gamma                75.957(14)
_cell_volume                     1192.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.458
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  0.492870
_exptl_absorpt_correction_T_min  0.395938
_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 0.0392 before and 0.0202 after correction.
 The Ratio of minimum to maximum transmission is 0.81.

Final HKLF 4 output contains 24934 reflections, Rint = 0.0156
 (9228 with I > 3sig(I), Rint = 0.0099)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.660
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
456 frames, detector distance = 100.0 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13591
_reflns_number_total             20812
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. 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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.869
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         20812
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.149
_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)+(0.0206P)²+0.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9513(2)
 0.0487(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, All Ge(H) groups
3. Restrained distances
 Ge2-Mn1 \\sim Mn1-Ge3
 with sigma of 0.002
 C1-Ge1 \\sim Ge1-C3
 with sigma of 0.002
 C3A-Ge2 \\sim Ge2-C1A \\sim Ge3-C3B \\sim Ge3-C1B
 with sigma of 0.002
 C3-C4 \\sim C3A-C4A \\sim C3B-C4B \\sim C1B-C2B \\sim C1-C2 \\sim C1A-C2A
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(Ge2) = Uanis(Ge1)
Uanis(Ge1) = Uanis(Ge2) = Uanis(Ge3)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3B)
Uanis(C4) = Uanis(C4B)
Uanis(C1B) = Uanis(C1)
Uanis(C2) = Uanis(C2B)
5. Others
 1*[Sof(Ge1)+Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(C2)+Sof(H2A)+Sof(H2B)+Sof(H2C)+
 Sof(C3)+Sof(H3A)+Sof(H3B)+Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(H4C)]+1*[Sof(H2)+
 Sof(Ge2)+Sof(H3)+Sof(C1A)+Sof(H1AA)+Sof(H1AB)+Sof(C2A)+Sof(H2AA)+Sof(H2AB)+
 Sof(H2AC)+Sof(C3A)+Sof(H3AA)+Sof(H3AB)+Sof(C4A)+Sof(H4AA)+Sof(H4AB)+Sof(H4AC)]+
 1*[Sof(Ge3)+Sof(C1B)+Sof(H1BA)+Sof(H1BB)+Sof(C2B)+Sof(H2BA)+Sof(H2BB)+
 Sof(H2BC)+Sof(C3B)+Sof(H3BA)+Sof(H3BB)+Sof(C4B)+Sof(H4BA)+Sof(H4BB)+Sof(H4BC)]=
 1 with esd of 0.000001
 Sof(Ge1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(H2)=Sof(Ge2)=Sof(H3)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=FVAR(2)
 Sof(Ge3)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,H14B), C1(H1A,H1B), C3(H3A,
 H3B), C1A(H1AA,H1AB), C3A(H3AA,H3AB), C1B(H1BA,H1BB), C3B(H3BA,H3BB)
6.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C2A(H2AA,H2AB,H2AC), C4A(H4AA,H4AB,H4AC),
 C2B(H2BA,H2BB,H2BC), C4B(H4BA,H4BB,H4BC)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_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
Mn1 Mn 0.72118(4) 0.69413(4) 0.71908(3) 0.01884(11) Uani 1 1 d D . . . .
H1 H 0.871(5) 0.591(4) 0.659(3) 0.041(10) Uiso 1 1 d . . . . .
H2 H 0.646(9) 0.805(8) 0.803(6) 0.017(18) Uiso 0.404(3) 1 d . . P A 2
P1 P 0.80741(9) 0.61540(8) 0.84873(6) 0.02677(17) Uani 1 1 d . . . . .
P2 P 0.62864(9) 0.50402(7) 0.73312(6) 0.02753(18) Uani 1 1 d . . . . .
P3 P 0.69376(8) 0.73291(7) 0.56753(6) 0.02201(16) Uani 1 1 d . . . . .
P4 P 0.86028(8) 0.85240(7) 0.68823(5) 0.01901(15) Uani 1 1 d . . . . .
C5 C 1.0150(4) 0.5736(4) 0.8453(3) 0.0461(9) Uani 1 1 d . . . . .
H5A H 1.074377 0.520283 0.784357 0.069 Uiso 1 1 calc R U . . .
H5B H 1.033819 0.517217 0.901090 0.069 Uiso 1 1 calc R U . . .
H5C H 1.047750 0.661037 0.848560 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7311(6) 0.7120(4) 0.9674(3) 0.0543(11) Uani 1 1 d . . . . .
H6A H 0.619127 0.720194 0.989226 0.081 Uiso 1 1 calc R U . . .
H6B H 0.750299 0.806160 0.961090 0.081 Uiso 1 1 calc R U . . .
H6C H 0.782945 0.661337 1.015369 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7691(5) 0.4414(4) 0.8820(3) 0.0447(9) Uani 1 1 d . . . . .
H7A H 0.857582 0.365648 0.846980 0.054 Uiso 1 1 calc R U . . .
H7B H 0.757274 0.430222 0.953129 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6227(4) 0.4309(3) 0.8548(3) 0.0383(8) Uani 1 1 d . . . . .
H8A H 0.530359 0.484797 0.903404 0.046 Uiso 1 1 calc R U . . .
H8B H 0.617135 0.331478 0.853071 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7462(6) 0.3461(4) 0.6580(3) 0.0568(12) Uani 1 1 d . . . . .
H9A H 0.852985 0.326578 0.665144 0.085 Uiso 1 1 calc R U . . .
H9B H 0.745849 0.361751 0.589258 0.085 Uiso 1 1 calc R U . . .
H9C H 0.702325 0.265763 0.679474 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4383(5) 0.4964(4) 0.7182(5) 0.0735(18) Uani 1 1 d . . . . .
H10A H 0.357346 0.563975 0.764684 0.110 Uiso 1 1 calc R U . . .
H10B H 0.423891 0.401357 0.730597 0.110 Uiso 1 1 calc R U . . .
H10C H 0.431466 0.519847 0.651405 0.110 Uiso 1 1 calc R U . . .
C11 C 0.7742(5) 0.5960(4) 0.4693(3) 0.0414(8) Uani 1 1 d . . . . .
H11A H 0.881467 0.549775 0.470144 0.062 Uiso 1 1 calc R U . . .
H11B H 0.772320 0.638679 0.406190 0.062 Uiso 1 1 calc R U . . .
H11C H 0.711775 0.526376 0.479131 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5062(4) 0.8062(4) 0.5394(3) 0.0425(8) Uani 1 1 d . . . . .
H12A H 0.456010 0.895932 0.576267 0.064 Uiso 1 1 calc R U . . .
H12B H 0.439982 0.740359 0.557676 0.064 Uiso 1 1 calc R U . . .
H12C H 0.522163 0.821642 0.469258 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8050(4) 0.8627(3) 0.5088(2) 0.0306(6) Uani 1 1 d . . . . .
H13A H 0.911396 0.812422 0.473653 0.037 Uiso 1 1 calc R U . . .
H13B H 0.753057 0.916341 0.461017 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8122(3) 0.9612(3) 0.5865(2) 0.0253(6) Uani 1 1 d . . . . .
H14A H 0.710922 1.030283 0.609143 0.030 Uiso 1 1 calc R U . . .
H14B H 0.892759 1.012972 0.560760 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0726(3) 0.7939(3) 0.6400(3) 0.0301(6) Uani 1 1 d . . . . .
H15A H 1.096125 0.729631 0.582938 0.045 Uiso 1 1 calc R U . . .
H15B H 1.119548 0.745239 0.690602 0.045 Uiso 1 1 calc R U . . .
H15C H 1.114836 0.875770 0.620813 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8535(4) 0.9876(3) 0.7787(2) 0.0326(7) Uani 1 1 d . . . . .
H16A H 0.745641 1.039821 0.805069 0.049 Uiso 1 1 calc R U . . .
H16B H 0.914894 1.052483 0.747306 0.049 Uiso 1 1 calc R U . . .
H16C H 0.896410 0.942593 0.831880 0.049 Uiso 1 1 calc R U . . .
Ge1 Ge 0.4968(2) 0.8405(2) 0.78959(14) 0.0167(2) Uani 0.541(3) 1 d D . P A 1
C1 C 0.427(3) 1.0509(7) 0.778(2) 0.028(3) Uani 0.541(3) 1 d D . P A 1
H1A H 0.439415 1.097816 0.835869 0.034 Uiso 0.541(3) 1 calc R U P A 1
H1B H 0.496989 1.078084 0.719774 0.034 Uiso 0.541(3) 1 calc R U P A 1
C2 C 0.260(3) 1.108(3) 0.770(3) 0.035(3) Uani 0.541(3) 1 d D . P A 1
H2A H 0.239229 1.210226 0.764322 0.053 Uiso 0.541(3) 1 calc R U P A 1
H2B H 0.246273 1.065195 0.711165 0.053 Uiso 0.541(3) 1 calc R U P A 1
H2C H 0.188508 1.084993 0.827648 0.053 Uiso 0.541(3) 1 calc R U P A 1
C3 C 0.3071(6) 0.8033(5) 0.8834(4) 0.0293(12) Uani 0.541(3) 1 d D . P A 1
H3A H 0.221368 0.821668 0.849867 0.035 Uiso 0.541(3) 1 calc R U P A 1
H3B H 0.329857 0.702194 0.897471 0.035 Uiso 0.541(3) 1 calc R U P A 1
C4 C 0.2496(10) 0.8877(7) 0.9802(4) 0.0381(15) Uani 0.541(3) 1 d D . P A 1
H4A H 0.157705 0.860905 1.019353 0.057 Uiso 0.541(3) 1 calc R U P A 1
H4B H 0.331545 0.868404 1.015790 0.057 Uiso 0.541(3) 1 calc R U P A 1
H4C H 0.222669 0.988304 0.968016 0.057 Uiso 0.541(3) 1 calc R U P A 1
Ge2 Ge 0.4524(2) 0.8454(3) 0.79382(19) 0.0167(2) Uani 0.404(3) 1 d D . P A 2
H3 H 0.338(9) 0.814(8) 0.747(6) 0.025 Uiso 0.404(3) 1 d . U P A 2
C1A C 0.406(4) 1.0548(9) 0.790(4) 0.028(3) Uani 0.404(3) 1 d D . P A 2
H1AA H 0.421117 1.091578 0.850906 0.034 Uiso 0.404(3) 1 calc R U P A 2
H1AB H 0.484164 1.079440 0.734999 0.034 Uiso 0.404(3) 1 calc R U P A 2
C2A C 0.246(4) 1.132(4) 0.779(4) 0.035(3) Uani 0.404(3) 1 d D . P A 2
H2AA H 0.237854 1.233286 0.778241 0.053 Uiso 0.404(3) 1 calc R U P A 2
H2AB H 0.229825 1.099841 0.717897 0.053 Uiso 0.404(3) 1 calc R U P A 2
H2AC H 0.166520 1.112029 0.834278 0.053 Uiso 0.404(3) 1 calc R U P A 2
C3A C 0.3588(8) 0.8314(13) 0.9356(5) 0.025(2) Uani 0.404(3) 1 d D . P A 2
H3AA H 0.394528 0.733413 0.954320 0.030 Uiso 0.404(3) 1 calc R U P A 2
H3AB H 0.396826 0.892837 0.973846 0.030 Uiso 0.404(3) 1 calc R U P A 2
C4A C 0.1822(8) 0.8727(10) 0.9626(7) 0.0297(19) Uani 0.404(3) 1 d D . P A 2
H4AA H 0.143782 0.863541 1.032934 0.044 Uiso 0.404(3) 1 calc R U P A 2
H4AB H 0.145728 0.970397 0.945907 0.044 Uiso 0.404(3) 1 calc R U P A 2
H4AC H 0.143428 0.810824 0.926362 0.044 Uiso 0.404(3) 1 calc R U P A 2
Ge3 Ge 0.4810(7) 0.8766(7) 0.8056(6) 0.0167(2) Uani 0.056(3) 1 d D . P A 3
C1B C 0.359(4) 1.018(4) 0.733(3) 0.028(3) Uani 0.056(3) 1 d D . P A 3
H1BA H 0.431611 1.058627 0.682925 0.034 Uiso 0.056(3) 1 calc R U P A 3
H1BB H 0.301026 0.971731 0.698793 0.034 Uiso 0.056(3) 1 calc R U P A 3
C2B C 0.247(10) 1.136(8) 0.801(5) 0.035(3) Uani 0.056(3) 1 d D . P A 3
H2BA H 0.188674 1.204196 0.763677 0.053 Uiso 0.056(3) 1 calc R U P A 3
H2BB H 0.173905 1.096959 0.850228 0.053 Uiso 0.056(3) 1 calc R U P A 3
H2BC H 0.304374 1.183777 0.834374 0.053 Uiso 0.056(3) 1 calc R U P A 3
C3B C 0.334(7) 0.832(11) 0.924(5) 0.0293(12) Uani 0.056(3) 1 d D . P A 3
H3BA H 0.356658 0.728868 0.912226 0.035 Uiso 0.056(3) 1 calc R U P A 3
H3BB H 0.391478 0.842499 0.973391 0.035 Uiso 0.056(3) 1 calc R U P A 3
C4B C 0.172(6) 0.854(9) 0.992(5) 0.0381(15) Uani 0.056(3) 1 d D . P A 3
H4BA H 0.175945 0.789979 1.045951 0.057 Uiso 0.056(3) 1 calc R U P A 3
H4BB H 0.136290 0.951445 1.018277 0.057 Uiso 0.056(3) 1 calc R U P A 3
H4BC H 0.100541 0.834779 0.955478 0.057 Uiso 0.056(3) 1 calc R U P A 3


_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
Mn1 H1 1.55(4) . ?
Mn1 H2 1.53(8) . ?
Mn1 P1 2.2190(9) . ?
Mn1 P2 2.2154(8) . ?
Mn1 P3 2.2290(9) . ?
Mn1 P4 2.2115(8) . ?
Mn1 Ge1 2.214(2) . ?
Mn1 Ge2 2.530(2) . ?
Mn1 Ge3 2.530(4) . ?
P1 C5 1.834(4) . ?
P1 C6 1.833(4) . ?
P1 C7 1.854(3) . ?
P2 C8 1.843(4) . ?
P2 C9 1.838(4) . ?
P2 C10 1.825(4) . ?
P3 C11 1.833(4) . ?
P3 C12 1.829(3) . ?
P3 C13 1.879(3) . ?
P4 C14 1.850(3) . ?
P4 C15 1.845(3) . ?
P4 C16 1.837(3) . ?
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 1.508(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 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 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 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 . ?
Ge1 C1 2.024(5) . ?
Ge1 C3 2.020(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.523(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Ge2 H2 1.76(7) . ?
Ge2 H3 1.45(8) . ?
Ge2 C1A 1.997(7) . ?
Ge2 C3A 1.994(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.523(5) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.521(5) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
Ge3 C1B 1.995(7) . ?
Ge3 C3B 1.995(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.522(5) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.522(6) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 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
H1 Mn1 H2 148(3) . . ?
P1 Mn1 H1 85.2(15) . . ?
P1 Mn1 H2 72(3) . . ?
P1 Mn1 P3 164.49(4) . . ?
P1 Mn1 Ge2 103.07(7) . . ?
P1 Mn1 Ge3 98.48(19) . . ?
P2 Mn1 H1 83.1(14) . . ?
P2 Mn1 H2 115(3) . . ?
P2 Mn1 P1 83.76(3) . . ?
P2 Mn1 P3 94.49(3) . . ?
P2 Mn1 Ge2 90.28(6) . . ?
P2 Mn1 Ge3 100.2(2) . . ?
P3 Mn1 H1 79.3(14) . . ?
P3 Mn1 H2 122(3) . . ?
P3 Mn1 Ge2 92.34(7) . . ?
P3 Mn1 Ge3 97.00(19) . . ?
P4 Mn1 H1 84.6(14) . . ?
P4 Mn1 H2 76(3) . . ?
P4 Mn1 P1 94.60(3) . . ?
P4 Mn1 P2 167.71(3) . . ?
P4 Mn1 P3 83.83(3) . . ?
P4 Mn1 Ge1 97.19(6) . . ?
P4 Mn1 Ge2 101.94(6) . . ?
P4 Mn1 Ge3 92.1(2) . . ?
Ge1 Mn1 H1 173.4(14) . . ?
Ge1 Mn1 P1 101.00(6) . . ?
Ge1 Mn1 P2 95.08(6) . . ?
Ge1 Mn1 P3 94.50(6) . . ?
Ge2 Mn1 H1 168.9(14) . . ?
Ge2 Mn1 H2 43(3) . . ?
Ge3 Mn1 H1 175.2(15) . . ?
C5 P1 Mn1 121.32(13) . . ?
C5 P1 C7 98.86(17) . . ?
C6 P1 Mn1 121.28(14) . . ?
C6 P1 C5 99.0(2) . . ?
C6 P1 C7 100.9(2) . . ?
C7 P1 Mn1 111.57(12) . . ?
C8 P2 Mn1 111.28(11) . . ?
C9 P2 Mn1 117.76(14) . . ?
C9 P2 C8 98.62(18) . . ?
C10 P2 Mn1 125.46(13) . . ?
C10 P2 C8 100.8(2) . . ?
C10 P2 C9 98.6(3) . . ?
C11 P3 Mn1 121.97(11) . . ?
C11 P3 C13 96.95(17) . . ?
C12 P3 Mn1 123.25(13) . . ?
C12 P3 C11 98.49(18) . . ?
C12 P3 C13 100.59(16) . . ?
C13 P3 Mn1 110.79(10) . . ?
C14 P4 Mn1 110.63(9) . . ?
C15 P4 Mn1 119.49(10) . . ?
C15 P4 C14 98.91(14) . . ?
C16 P4 Mn1 123.40(11) . . ?
C16 P4 C14 101.42(14) . . ?
C16 P4 C15 99.06(15) . . ?
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 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 P1 109.2(2) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
P2 C8 H8A 110.2 . . ?
P2 C8 H8B 110.2 . . ?
C7 C8 P2 107.4(2) . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
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 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 109.9 . . ?
P3 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 P3 109.0(2) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
P4 C14 H14A 110.4 . . ?
P4 C14 H14B 110.4 . . ?
C13 C14 P4 106.82(18) . . ?
C13 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
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 . . ?
C1 Ge1 Mn1 129.1(7) . . ?
C3 Ge1 Mn1 130.27(18) . . ?
C3 Ge1 C1 100.6(7) . . ?
Ge1 C1 H1A 108.2 . . ?
Ge1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Ge1 116.5(18) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ge1 C3 H3A 108.1 . . ?
Ge1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 Ge1 116.8(4) . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
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 . . ?
Mn1 Ge2 H2 37(3) . . ?
Mn1 Ge2 H3 111(3) . . ?
H2 Ge2 H3 148(4) . . ?
C1A Ge2 Mn1 121.2(10) . . ?
C1A Ge2 H2 101(3) . . ?
C1A Ge2 H3 102(3) . . ?
C3A Ge2 Mn1 118.8(3) . . ?
C3A Ge2 H2 96(3) . . ?
C3A Ge2 H3 103(3) . . ?
C3A Ge2 C1A 98.1(14) . . ?
Ge2 C1A H1AA 107.9 . . ?
Ge2 C1A H1AB 107.9 . . ?
H1AA C1A H1AB 107.2 . . ?
C2A C1A Ge2 117(2) . . ?
C2A C1A H1AA 107.9 . . ?
C2A C1A H1AB 107.9 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Ge2 C3A H3AA 108.9 . . ?
Ge2 C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.7 . . ?
C4A C3A Ge2 113.6(5) . . ?
C4A C3A H3AA 108.9 . . ?
C4A C3A H3AB 108.9 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1B Ge3 Mn1 122.0(12) . . ?
C3B Ge3 Mn1 121(3) . . ?
C3B Ge3 C1B 108(3) . . ?
Ge3 C1B H1BA 109.4 . . ?
Ge3 C1B H1BB 109.4 . . ?
H1BA C1B H1BB 108.0 . . ?
C2B C1B Ge3 111(4) . . ?
C2B C1B H1BA 109.4 . . ?
C2B C1B H1BB 109.4 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Ge3 C3B H3BA 98.6 . . ?
Ge3 C3B H3BB 98.6 . . ?
H3BA C3B H3BB 103.9 . . ?
C4B C3B Ge3 152(6) . . ?
C4B C3B H3BA 98.6 . . ?
C4B C3B H3BB 98.6 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 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
Mn1 P1 C7 C8 -30.9(3) . . . . ?
Mn1 P2 C8 C7 -40.2(3) . . . . ?
Mn1 P3 C13 C14 -29.8(2) . . . . ?
Mn1 P4 C14 C13 -44.4(2) . . . . ?
P1 C7 C8 P2 42.8(3) . . . . ?
P3 C13 C14 P4 44.6(2) . . . . ?
C5 P1 C7 C8 -159.7(3) . . . . ?
C6 P1 C7 C8 99.2(3) . . . . ?
C9 P2 C8 C7 84.2(3) . . . . ?
C10 P2 C8 C7 -175.3(3) . . . . ?
C11 P3 C13 C14 -157.8(2) . . . . ?
C12 P3 C13 C14 102.1(2) . . . . ?
C15 P4 C14 C13 81.9(2) . . . . ?
C16 P4 C14 C13 -176.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9513(2)
2 0.0487(2)

####################################################################### 
# 
# 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_MnGeHPh2_CNtBu_cis
_database_code_depnum_ccdc_archive 'CCDC 2447495'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H52 Ge Mn N P4'
_chemical_formula_sum            'C29 H52 Ge Mn N P4'
_chemical_formula_weight         666.12
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.255(3)
_cell_length_b                   9.797(4)
_cell_length_c                   19.964(5)
_cell_angle_alpha                76.88(2)
_cell_angle_beta                 87.088(11)
_cell_angle_gamma                68.91(3)
_cell_volume                     1643.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1765
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.286
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0360 before and 0.0258 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19363
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.630
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
424 frames, detector distance = 100.0 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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7679
_reflns_number_total             9183
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.555
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.028
_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)+(0.0187P)²+4.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1181
_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:
 C20(H20A,H20B), C21(H21A,H21B), C26(H26A,H26B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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 0.67800(3) 0.65480(3) 0.77573(2) 0.01278(7) Uani 1 1 d . . . . .
H1 H 0.810(4) 0.721(4) 0.7749(18) 0.017(8) Uiso 1 1 d . . . . .
Mn1 Mn 0.41065(5) 0.83945(4) 0.77029(2) 0.01151(9) Uani 1 1 d . . . . .
P1 P 0.47532(10) 1.01298(8) 0.69664(4) 0.02142(16) Uani 1 1 d . . . . .
P2 P 0.49194(8) 0.92188(8) 0.85342(4) 0.01831(15) Uani 1 1 d . . . . .
P3 P 0.32031(8) 0.67404(8) 0.83848(4) 0.01488(14) Uani 1 1 d . . . . .
P4 P 0.16302(9) 0.99451(8) 0.76936(4) 0.01756(15) Uani 1 1 d . . . . .
N1 N 0.3424(3) 0.7461(3) 0.64490(14) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.3723(3) 0.7804(3) 0.69415(14) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.3252(4) 0.7215(3) 0.57771(15) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.4591(4) 0.7407(4) 0.53441(17) 0.0303(7) Uani 1 1 d . . . . .
H3A H 0.454204 0.844585 0.527346 0.046 Uiso 1 1 calc R U . . .
H3B H 0.452136 0.717366 0.489740 0.046 Uiso 1 1 calc R U . . .
H3C H 0.557290 0.672547 0.558163 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1696(4) 0.8354(4) 0.54478(19) 0.0352(8) Uani 1 1 d . . . . .
H4A H 0.085142 0.822519 0.574108 0.053 Uiso 1 1 calc R U . . .
H4B H 0.155374 0.818983 0.499329 0.053 Uiso 1 1 calc R U . . .
H4C H 0.168926 0.937459 0.539901 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3261(4) 0.5611(4) 0.58772(19) 0.0291(7) Uani 1 1 d . . . . .
H5A H 0.427340 0.489054 0.606861 0.044 Uiso 1 1 calc R U . . .
H5B H 0.306202 0.543498 0.543246 0.044 Uiso 1 1 calc R U . . .
H5C H 0.245178 0.548250 0.619442 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7571(3) 0.5556(3) 0.69719(14) 0.0147(5) Uani 1 1 d . . . . .
C7 C 0.8761(3) 0.5818(3) 0.65606(16) 0.0207(6) Uani 1 1 d . . . . .
H7 H 0.919018 0.650887 0.664887 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9331(4) 0.5088(4) 0.60240(16) 0.0241(6) Uani 1 1 d . . . . .
H8 H 1.012510 0.530241 0.574902 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8749(4) 0.4060(4) 0.58917(15) 0.0228(6) Uani 1 1 d . . . . .
H9 H 0.914542 0.355746 0.553004 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7577(3) 0.3764(3) 0.62912(15) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.717940 0.304666 0.620775 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6985(3) 0.4522(3) 0.68165(14) 0.0167(5) Uani 1 1 d . . . . .
H11 H 0.616130 0.433207 0.707608 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7815(3) 0.4727(3) 0.85232(13) 0.0150(5) Uani 1 1 d . . . . .
C13 C 0.9098(3) 0.4663(3) 0.88919(15) 0.0193(5) Uani 1 1 d . . . . .
H13 H 0.944472 0.548772 0.878228 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9877(4) 0.3433(3) 0.94128(15) 0.0224(6) Uani 1 1 d . . . . .
H14 H 1.073532 0.343500 0.965380 0.027 Uiso 1 1 calc R U . . .
C15 C 0.9413(4) 0.2209(3) 0.95823(15) 0.0225(6) Uani 1 1 d . . . . .
H15 H 0.994042 0.137104 0.993986 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8156(4) 0.2226(3) 0.92183(16) 0.0220(6) Uani 1 1 d . . . . .
H16 H 0.782717 0.138983 0.932505 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7383(3) 0.3465(3) 0.86989(15) 0.0190(5) Uani 1 1 d . . . . .
H17 H 0.653322 0.345323 0.845583 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3391(4) 1.1389(4) 0.62415(18) 0.0301(7) Uani 1 1 d . . . . .
H18A H 0.329496 1.080158 0.592048 0.045 Uiso 1 1 calc R U . . .
H18B H 0.378742 1.216513 0.600089 0.045 Uiso 1 1 calc R U . . .
H18C H 0.237196 1.186482 0.642147 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6504(4) 0.9636(3) 0.64541(16) 0.0236(6) Uani 1 1 d . . . . .
H19A H 0.742375 0.914934 0.676326 0.035 Uiso 1 1 calc R U . . .
H19B H 0.656841 1.054864 0.614980 0.035 Uiso 1 1 calc R U . . .
H19C H 0.645078 0.894686 0.617701 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5034(5) 1.1481(4) 0.74031(18) 0.0330(8) Uani 1 1 d . . . . .
H20A H 0.567883 1.200092 0.712506 0.040 Uiso 1 1 calc R U . . .
H20B H 0.402229 1.224285 0.746892 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5842(5) 1.0598(4) 0.8098(2) 0.0346(8) Uani 1 1 d . . . . .
H21A H 0.577839 1.130018 0.839431 0.042 Uiso 1 1 calc R U . . .
H21B H 0.695016 1.005309 0.802993 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3628(4) 1.0287(4) 0.91130(19) 0.0350(8) Uani 1 1 d . . . . .
H22A H 0.277561 1.112139 0.884289 0.052 Uiso 1 1 calc R U . . .
H22B H 0.421188 1.068380 0.936405 0.052 Uiso 1 1 calc R U . . .
H22C H 0.320853 0.962774 0.944103 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6485(4) 0.8055(4) 0.91730(17) 0.0274(7) Uani 1 1 d . . . . .
H23A H 0.617610 0.727726 0.947784 0.041 Uiso 1 1 calc R U . . .
H23B H 0.669080 0.868462 0.944529 0.041 Uiso 1 1 calc R U . . .
H23C H 0.742402 0.757976 0.893721 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3165(4) 0.5115(3) 0.80813(17) 0.0220(6) Uani 1 1 d . . . . .
H24A H 0.256922 0.546535 0.764413 0.033 Uiso 1 1 calc R U . . .
H24B H 0.267865 0.454361 0.842391 0.033 Uiso 1 1 calc R U . . .
H24C H 0.422684 0.447157 0.801430 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3915(4) 0.5848(4) 0.92778(15) 0.0241(6) Uani 1 1 d . . . . .
H25A H 0.503358 0.529178 0.928499 0.036 Uiso 1 1 calc R U . . .
H25B H 0.338506 0.515520 0.948088 0.036 Uiso 1 1 calc R U . . .
H25C H 0.370715 0.662098 0.954403 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1091(3) 0.7590(3) 0.85345(16) 0.0193(5) Uani 1 1 d . . . . .
H26A H 0.048012 0.739942 0.819677 0.023 Uiso 1 1 calc R U . . .
H26B H 0.085739 0.713005 0.900227 0.023 Uiso 1 1 calc R U . . .
C27 C 0.0658(3) 0.9263(3) 0.84586(16) 0.0208(6) Uani 1 1 d . . . . .
H27A H 0.100268 0.946867 0.887414 0.025 Uiso 1 1 calc R U . . .
H27B H -0.047987 0.977566 0.839787 0.025 Uiso 1 1 calc R U . . .
C28 C 0.0310(4) 0.9997(4) 0.70173(16) 0.0242(6) Uani 1 1 d . . . . .
H28A H 0.058879 1.047174 0.656832 0.036 Uiso 1 1 calc R U . . .
H28B H -0.075907 1.057461 0.711083 0.036 Uiso 1 1 calc R U . . .
H28C H 0.039950 0.897046 0.701404 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0905(4) 1.1972(3) 0.76806(16) 0.0226(6) Uani 1 1 d . . . . .
H29A H 0.154828 1.216740 0.799524 0.034 Uiso 1 1 calc R U . . .
H29B H -0.016991 1.228374 0.782686 0.034 Uiso 1 1 calc R U . . .
H29C H 0.095177 1.253950 0.721295 0.034 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 H1 1.57(4) . ?
Ge1 Mn1 2.4746(11) . ?
Ge1 C6 2.000(3) . ?
Ge1 C12 2.030(3) . ?
Mn1 P1 2.2178(11) . ?
Mn1 P2 2.2683(9) . ?
Mn1 P3 2.2441(10) . ?
Mn1 P4 2.2464(12) . ?
Mn1 C1 1.837(3) . ?
P1 C18 1.860(3) . ?
P1 C19 1.843(3) . ?
P1 C20 1.837(4) . ?
P2 C21 1.880(4) . ?
P2 C22 1.835(4) . ?
P2 C23 1.834(3) . ?
P3 C24 1.839(3) . ?
P3 C25 1.837(3) . ?
P3 C26 1.867(3) . ?
P4 C27 1.849(3) . ?
P4 C28 1.847(3) . ?
P4 C29 1.847(3) . ?
N1 C1 1.183(4) . ?
N1 C2 1.442(4) . ?
C2 C3 1.518(5) . ?
C2 C4 1.536(4) . ?
C2 C5 1.536(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 C7 1.403(4) . ?
C6 C11 1.404(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(4) . ?
C12 C17 1.398(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
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 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.514(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 H1 115.2(13) . . ?
C6 Ge1 H1 95.3(13) . . ?
C6 Ge1 Mn1 120.12(8) . . ?
C6 Ge1 C12 96.92(11) . . ?
C12 Ge1 H1 94.4(12) . . ?
C12 Ge1 Mn1 127.79(8) . . ?
P1 Mn1 Ge1 91.73(4) . . ?
P1 Mn1 P2 85.64(4) . . ?
P1 Mn1 P3 173.75(3) . . ?
P1 Mn1 P4 92.07(4) . . ?
P2 Mn1 Ge1 86.31(3) . . ?
P3 Mn1 Ge1 93.31(4) . . ?
P3 Mn1 P2 98.35(4) . . ?
P3 Mn1 P4 82.86(4) . . ?
P4 Mn1 Ge1 176.15(3) . . ?
P4 Mn1 P2 94.59(4) . . ?
C1 Mn1 Ge1 88.27(9) . . ?
C1 Mn1 P1 86.01(9) . . ?
C1 Mn1 P2 169.90(10) . . ?
C1 Mn1 P3 90.46(9) . . ?
C1 Mn1 P4 91.38(9) . . ?
C18 P1 Mn1 119.71(12) . . ?
C19 P1 Mn1 121.77(10) . . ?
C19 P1 C18 96.74(16) . . ?
C20 P1 Mn1 111.15(12) . . ?
C20 P1 C18 101.93(17) . . ?
C20 P1 C19 102.44(17) . . ?
C21 P2 Mn1 107.59(12) . . ?
C22 P2 Mn1 124.38(12) . . ?
C22 P2 C21 100.38(19) . . ?
C23 P2 Mn1 124.77(11) . . ?
C23 P2 C21 97.56(17) . . ?
C23 P2 C22 96.89(16) . . ?
C24 P3 Mn1 119.59(11) . . ?
C24 P3 C26 98.20(14) . . ?
C25 P3 Mn1 122.50(11) . . ?
C25 P3 C24 100.67(15) . . ?
C25 P3 C26 99.40(14) . . ?
C26 P3 Mn1 112.18(10) . . ?
C27 P4 Mn1 110.14(10) . . ?
C28 P4 Mn1 117.02(11) . . ?
C28 P4 C27 98.91(15) . . ?
C28 P4 C29 98.28(15) . . ?
C29 P4 Mn1 127.69(11) . . ?
C29 P4 C27 100.16(14) . . ?
C1 N1 C2 168.2(3) . . ?
N1 C1 Mn1 177.6(3) . . ?
N1 C2 C3 109.0(3) . . ?
N1 C2 C4 108.5(3) . . ?
N1 C2 C5 107.5(3) . . ?
C3 C2 C4 110.9(3) . . ?
C3 C2 C5 110.9(3) . . ?
C4 C2 C5 110.1(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 Ge1 122.3(2) . . ?
C7 C6 C11 116.4(3) . . ?
C11 C6 Ge1 121.3(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C13 C12 Ge1 119.4(2) . . ?
C17 C12 Ge1 124.4(2) . . ?
C17 C12 C13 116.1(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 118.9 . . ?
C16 C17 C12 122.3(3) . . ?
C16 C17 H17 118.9 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 110.3 . . ?
P1 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 P1 107.2(2) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
C20 C21 P2 110.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P3 C24 H24A 109.5 . . ?
P3 C24 H24B 109.5 . . ?
P3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 C26 H26A 109.9 . . ?
P3 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 P3 109.0(2) . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
P4 C27 H27A 110.2 . . ?
P4 C27 H27B 110.2 . . ?
C26 C27 P4 107.3(2) . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
P4 C28 H28A 109.5 . . ?
P4 C28 H28B 109.5 . . ?
P4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P4 C29 H29A 109.5 . . ?
P4 C29 H29B 109.5 . . ?
P4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C6 C7 C8 178.3(2) . . . . ?
Ge1 C6 C11 C10 -176.8(2) . . . . ?
Ge1 C12 C13 C14 -178.6(2) . . . . ?
Ge1 C12 C17 C16 178.3(2) . . . . ?
Mn1 P1 C20 C21 38.9(3) . . . . ?
Mn1 P2 C21 C20 33.7(3) . . . . ?
Mn1 P3 C26 C27 -26.4(2) . . . . ?
Mn1 P4 C27 C26 -45.2(2) . . . . ?
P1 C20 C21 P2 -45.0(3) . . . . ?
P3 C26 C27 P4 43.2(2) . . . . ?
C1 N1 C2 C3 22.6(16) . . . . ?
C1 N1 C2 C4 -98.2(15) . . . . ?
C1 N1 C2 C5 142.8(14) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C7 C6 C11 C10 1.5(4) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C6 -2.0(4) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C12 C17 C16 1.2(4) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C12 -0.3(5) . . . . ?
C17 C12 C13 C14 -1.3(4) . . . . ?
C18 P1 C20 C21 167.6(3) . . . . ?
C19 P1 C20 C21 -92.6(3) . . . . ?
C22 P2 C21 C20 -97.6(3) . . . . ?
C23 P2 C21 C20 163.9(3) . . . . ?
C24 P3 C26 C27 -153.1(2) . . . . ?
C25 P3 C26 C27 104.6(2) . . . . ?
C28 P4 C27 C26 78.0(2) . . . . ?
C29 P4 C27 C26 178.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnGeHPh2_CNXyl_cis
_database_code_depnum_ccdc_archive 'CCDC 2447496'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H52 Ge Mn N P4, 0.5(C7 H8)'
_chemical_formula_sum            'C36.50 H56 Ge Mn N P4'
_chemical_formula_weight         760.23
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.896(4)
_cell_length_b                   15.146(4)
_cell_length_c                   23.533(7)
_cell_angle_alpha                93.122(18)
_cell_angle_beta                 98.196(19)
_cell_angle_gamma                101.38(3)
_cell_volume                     3755(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2720
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.035
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6265
_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 0.0343 after correction.
The Ratio of minimum to maximum transmission is 0.8399.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44723
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.622
_diffrn_reflns_theta_min         1.694
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
440 frames, detector distance = 100.0 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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14995
_reflns_number_total             20889
_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         1.408
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         20889
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.059
_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)+(0.0473P)²+2.3581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Ge(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30B-C31B \\sim C30A-C31A
 with sigma of 0.002
 C30A-P3A \\sim P3A-C30B \\sim C31B-P4A \\sim P4A-C31A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C30A) = Uanis(C31A)
Uanis(C30B) = Uanis(C31B)
Uanis(C37) = Uanis(C40)
Uanis(C36) = Uanis(C39)
4. Others
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(C31B)=Sof(H31A)=Sof(H31B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24C,H24D), C25(H25C,H25D), C30(H30E,H30F), C31(H31E,H31F), C24A(H24A,
 H24B), C25A(H25A,H25B), C30B(H30A,H30B), C30A(H30C,H30D), C31B(H31A,H31B),
 C31A(H31C,H31D)
5.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C4A(H4A), C5A(H5A), C6A(H6A),
  C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22D,H22E,H22F), C23(H23D,H23E,H23F), C26(H26D,H26E,
 H26F), C27(H27D,H27E,H27F), C28(H28D,H28E,H28F), C29(H29D,H29E,H29F), C32(H32D,
 H32E,H32F), C33(H33D,H33E,H33F), C9A(H9AA,H9AB,H9AC), C22A(H22A,H22B,H22C),
 C23A(H23A,H23B,H23C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C28A(H28A,
 H28B,H28C), C29A(H29A,H29B,H29C), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C),
 C34(H34A,H34B,H34C)
;
_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 0.41072(3) 0.81931(2) 0.92378(2) 0.01735(7) Uani 1 1 d . . . . .
H1 H 0.477(3) 0.916(2) 0.9614(13) 0.021 Uiso 1 1 d . U . . .
Mn1 Mn 0.17552(4) 0.78530(3) 0.90784(2) 0.01612(9) Uani 1 1 d . . . . .
P1 P 0.16726(7) 0.64222(5) 0.93016(4) 0.02376(16) Uani 1 1 d . . . . .
P2 P -0.03762(7) 0.74355(6) 0.89009(4) 0.02480(16) Uani 1 1 d . . . . .
P3 P 0.18834(7) 0.84662(6) 1.00016(3) 0.02364(16) Uani 1 1 d . . . . .
P4 P 0.17221(7) 0.92658(5) 0.88547(3) 0.02093(15) Uani 1 1 d . . . . .
N1 N 0.1856(2) 0.73992(19) 0.78261(11) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.1836(2) 0.75556(18) 0.83264(12) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.1888(3) 0.7105(2) 0.72627(12) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.2429(3) 0.7727(2) 0.68965(13) 0.0244(6) Uani 1 1 d . . . . .
C4 C 0.2467(3) 0.7419(2) 0.63335(14) 0.0307(7) Uani 1 1 d . . . . .
H4 H 0.282059 0.783241 0.608124 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2004(3) 0.6527(2) 0.61341(13) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.205175 0.632581 0.575004 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1466(3) 0.5924(2) 0.64961(13) 0.0261(6) Uani 1 1 d . . . . .
H6 H 0.113952 0.531121 0.635439 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1394(3) 0.6197(2) 0.70628(13) 0.0230(6) Uani 1 1 d . . . . .
C8 C 0.2933(3) 0.8705(2) 0.71126(15) 0.0318(7) Uani 1 1 d . . . . .
H8A H 0.224182 0.896882 0.722491 0.048 Uiso 1 1 calc R U . . .
H8B H 0.328700 0.903512 0.680666 0.048 Uiso 1 1 calc R U . . .
H8C H 0.359624 0.874590 0.744693 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0781(3) 0.5519(2) 0.74387(15) 0.0309(7) Uani 1 1 d . . . . .
H9A H 0.080634 0.581615 0.782193 0.046 Uiso 1 1 calc R U . . .
H9B H -0.010277 0.527620 0.726502 0.046 Uiso 1 1 calc R U . . .
H9C H 0.123981 0.502466 0.747307 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5026(2) 0.83484(19) 0.85594(12) 0.0188(5) Uani 1 1 d . . . . .
C11 C 0.4928(3) 0.7646(2) 0.81320(13) 0.0244(6) Uani 1 1 d . . . . .
H11 H 0.437527 0.708378 0.815389 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5618(3) 0.7748(2) 0.76746(14) 0.0283(6) Uani 1 1 d . . . . .
H12 H 0.553650 0.725792 0.739296 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6430(3) 0.8573(2) 0.76313(14) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.690116 0.864866 0.732095 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6537(3) 0.9276(2) 0.80470(14) 0.0281(7) Uani 1 1 d . . . . .
H14 H 0.708268 0.983960 0.802103 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5852(3) 0.9165(2) 0.85041(13) 0.0233(6) Uani 1 1 d . . . . .
H15 H 0.594705 0.965614 0.878642 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5241(3) 0.7484(2) 0.96850(13) 0.0226(6) Uani 1 1 d . . . . .
C17 C 0.5446(3) 0.6655(2) 0.94729(15) 0.0293(7) Uani 1 1 d . . . . .
H17 H 0.505469 0.641211 0.909506 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6218(3) 0.6173(2) 0.98055(17) 0.0373(8) Uani 1 1 d . . . . .
H18 H 0.631625 0.559979 0.965713 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6836(3) 0.6530(3) 1.03489(17) 0.0411(9) Uani 1 1 d . . . . .
H19 H 0.735580 0.620294 1.057476 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6691(3) 0.7359(3) 1.05579(15) 0.0377(8) Uani 1 1 d . . . . .
H20 H 0.712275 0.761070 1.092821 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5915(3) 0.7836(2) 1.02321(14) 0.0294(7) Uani 1 1 d . . . . .
H21 H 0.583792 0.841322 1.038325 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2439(3) 0.5658(2) 0.89064(15) 0.0300(7) Uani 1 1 d . . . . .
H22D H 0.263783 0.591198 0.854810 0.045 Uiso 1 1 calc R U . . .
H22E H 0.186436 0.506622 0.881573 0.045 Uiso 1 1 calc R U . . .
H22F H 0.322269 0.558877 0.914490 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2164(4) 0.6119(2) 1.00366(15) 0.0351(8) Uani 1 1 d . . . . .
H23D H 0.306598 0.638050 1.016092 0.053 Uiso 1 1 calc R U . . .
H23E H 0.202036 0.545993 1.003776 0.053 Uiso 1 1 calc R U . . .
H23F H 0.166584 0.635637 1.030131 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0021(3) 0.5753(2) 0.91358(18) 0.0388(8) Uani 1 1 d . . . . .
H24C H -0.015497 0.549423 0.872993 0.047 Uiso 1 1 calc R U . . .
H24D H -0.008639 0.524871 0.938664 0.047 Uiso 1 1 calc R U . . .
C25 C -0.0896(3) 0.6355(3) 0.92333(19) 0.0413(9) Uani 1 1 d . . . . .
H25C H -0.089138 0.647931 0.965116 0.050 Uiso 1 1 calc R U . . .
H25D H -0.176663 0.605679 0.905248 0.050 Uiso 1 1 calc R U . . .
C26 C -0.1129(3) 0.7110(3) 0.81481(15) 0.0355(8) Uani 1 1 d . . . . .
H26D H -0.097926 0.763537 0.792257 0.053 Uiso 1 1 calc R U . . .
H26E H -0.204314 0.689450 0.813360 0.053 Uiso 1 1 calc R U . . .
H26F H -0.076614 0.662784 0.798731 0.053 Uiso 1 1 calc R U . . .
C27 C -0.1560(3) 0.8052(3) 0.91205(15) 0.0330(7) Uani 1 1 d . . . . .
H27D H -0.143812 0.814653 0.954178 0.050 Uiso 1 1 calc R U . . .
H27E H -0.241498 0.769834 0.897932 0.050 Uiso 1 1 calc R U . . .
H27F H -0.145541 0.863874 0.895682 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3151(3) 0.8415(3) 1.05877(14) 0.0345(8) Uani 1 1 d . . . . .
H28D H 0.317511 0.778142 1.064343 0.052 Uiso 1 1 calc R U . . .
H28E H 0.299416 0.871141 1.094298 0.052 Uiso 1 1 calc R U . . .
H28F H 0.396422 0.872322 1.049152 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0551(3) 0.8211(3) 1.04092(15) 0.0357(8) Uani 1 1 d . . . . .
H29D H -0.019851 0.837760 1.019645 0.054 Uiso 1 1 calc R U . . .
H29E H 0.077804 0.855526 1.078707 0.054 Uiso 1 1 calc R U . . .
H29F H 0.036454 0.756263 1.046087 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2106(3) 0.9714(2) 1.00065(14) 0.0292(7) Uani 1 1 d . . . . .
H30E H 0.179611 0.995712 1.034560 0.035 Uiso 1 1 calc R U . . .
H30F H 0.301865 0.998701 1.003392 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1377(3) 0.9959(2) 0.94556(14) 0.0269(6) Uani 1 1 d . . . . .
H31E H 0.165132 1.060942 0.940631 0.032 Uiso 1 1 calc R U . . .
H31F H 0.045602 0.982928 0.947101 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3126(3) 1.0009(2) 0.86738(14) 0.0267(6) Uani 1 1 d . . . . .
H32D H 0.382596 1.007695 0.899532 0.040 Uiso 1 1 calc R U . . .
H32E H 0.293605 1.060236 0.860153 0.040 Uiso 1 1 calc R U . . .
H32F H 0.336870 0.974495 0.832774 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0577(3) 0.9486(2) 0.82508(15) 0.0330(7) Uani 1 1 d . . . . .
H33D H 0.072990 0.920340 0.789035 0.050 Uiso 1 1 calc R U . . .
H33E H 0.067818 1.013993 0.822588 0.050 Uiso 1 1 calc R U . . .
H33F H -0.028708 0.923324 0.831534 0.050 Uiso 1 1 calc R U . . .
Ge1A Ge 0.29043(3) 0.65084(2) 0.31334(2) 0.01948(8) Uani 1 1 d . . . . .
H1A H 0.230(3) 0.539(2) 0.2952(14) 0.023 Uiso 1 1 d . U . . .
Mn1A Mn 0.52356(4) 0.68725(3) 0.32337(2) 0.01811(9) Uani 1 1 d . . . . .
P1A P 0.52730(7) 0.56266(5) 0.37086(4) 0.02384(16) Uani 1 1 d . . . . .
P2A P 0.51889(9) 0.59148(6) 0.24390(4) 0.03111(19) Uani 1 1 d . . . . .
P3A P 0.73496(7) 0.73468(6) 0.33570(4) 0.0327(2) Uani 1 1 d D . . . .
P4A P 0.52089(7) 0.80881(6) 0.27347(3) 0.02533(17) Uani 1 1 d D . . . .
N1A N 0.5346(2) 0.80015(18) 0.43455(11) 0.0244(5) Uani 1 1 d . . . . .
C1A C 0.5266(2) 0.75405(19) 0.39078(12) 0.0191(5) Uani 1 1 d . . . . .
C2A C 0.5648(3) 0.8436(2) 0.48990(12) 0.0220(6) Uani 1 1 d . . . . .
C3A C 0.6273(3) 0.9348(2) 0.49851(13) 0.0264(6) Uani 1 1 d . . . . .
C4A C 0.6580(4) 0.9752(2) 0.55422(15) 0.0360(8) Uani 1 1 d . . . . .
H4A H 0.701285 1.036610 0.560775 0.043 Uiso 1 1 calc R U . . .
C5A C 0.6268(4) 0.9277(3) 0.60077(15) 0.0394(8) Uani 1 1 d . . . . .
H5A H 0.649211 0.956614 0.638740 0.047 Uiso 1 1 calc R U . . .
C6A C 0.5631(3) 0.8385(2) 0.59184(14) 0.0329(7) Uani 1 1 d . . . . .
H6A H 0.541294 0.806700 0.623872 0.040 Uiso 1 1 calc R U . . .
C7A C 0.5302(3) 0.7945(2) 0.53652(13) 0.0247(6) Uani 1 1 d . . . . .
C8A C 0.6626(3) 0.9889(2) 0.44901(15) 0.0340(7) Uani 1 1 d . . . . .
H8AA H 0.634346 0.950722 0.412695 0.051 Uiso 1 1 calc R U . . .
H8AB H 0.621498 1.040948 0.447961 0.051 Uiso 1 1 calc R U . . .
H8AC H 0.754757 1.010167 0.454268 0.051 Uiso 1 1 calc R U . . .
C9A C 0.4643(3) 0.6978(2) 0.52652(14) 0.0301(7) Uani 1 1 d . . . . .
H9AA H 0.386513 0.692018 0.498732 0.045 Uiso 1 1 calc R U . . .
H9AB H 0.442957 0.675684 0.562980 0.045 Uiso 1 1 calc R U . . .
H9AC H 0.520080 0.662183 0.511271 0.045 Uiso 1 1 calc R U . . .
C10A C 0.2089(3) 0.6698(2) 0.38240(12) 0.0210(6) Uani 1 1 d . . . . .
C11A C 0.2234(3) 0.7544(2) 0.41189(13) 0.0270(6) Uani 1 1 d . . . . .
H11A H 0.277937 0.804756 0.400048 0.032 Uiso 1 1 calc R U . . .
C12A C 0.1603(3) 0.7676(3) 0.45836(14) 0.0323(7) Uani 1 1 d . . . . .
H12A H 0.171279 0.826297 0.477244 0.039 Uiso 1 1 calc R U . . .
C13A C 0.0820(3) 0.6954(3) 0.47681(14) 0.0342(8) Uani 1 1 d . . . . .
H13A H 0.039178 0.704101 0.508466 0.041 Uiso 1 1 calc R U . . .
C14A C 0.0661(3) 0.6097(2) 0.44878(14) 0.0313(7) Uani 1 1 d . . . . .
H14A H 0.012659 0.559577 0.461395 0.038 Uiso 1 1 calc R U . . .
C15A C 0.1284(3) 0.5975(2) 0.40229(13) 0.0237(6) Uani 1 1 d . . . . .
H15A H 0.116356 0.538702 0.383389 0.028 Uiso 1 1 calc R U . . .
C16A C 0.1687(3) 0.7001(2) 0.25688(13) 0.0267(6) Uani 1 1 d . . . . .
C17A C 0.1038(3) 0.6490(3) 0.20628(14) 0.0356(8) Uani 1 1 d . . . . .
H17A H 0.119073 0.590436 0.198000 0.043 Uiso 1 1 calc R U . . .
C18A C 0.0176(4) 0.6815(3) 0.16780(17) 0.0488(11) Uani 1 1 d . . . . .
H18A H -0.025069 0.645072 0.133888 0.059 Uiso 1 1 calc R U . . .
C19A C -0.0059(4) 0.7663(3) 0.17873(18) 0.0528(12) Uani 1 1 d . . . . .
H19A H -0.064310 0.788678 0.152310 0.063 Uiso 1 1 calc R U . . .
C20A C 0.0558(4) 0.8185(3) 0.22825(17) 0.0469(10) Uani 1 1 d . . . . .
H20A H 0.040949 0.877418 0.235871 0.056 Uiso 1 1 calc R U . . .
C21A C 0.1402(3) 0.7844(3) 0.26709(15) 0.0335(7) Uani 1 1 d . . . . .
H21A H 0.179590 0.820131 0.301749 0.040 Uiso 1 1 calc R U . . .
C22A C 0.4013(3) 0.5146(2) 0.41154(15) 0.0314(7) Uani 1 1 d . . . . .
H22A H 0.391856 0.560667 0.440577 0.047 Uiso 1 1 calc R U . . .
H22B H 0.423794 0.462823 0.430644 0.047 Uiso 1 1 calc R U . . .
H22C H 0.321273 0.494810 0.385080 0.047 Uiso 1 1 calc R U . . .
C23A C 0.6633(3) 0.5584(2) 0.42610(14) 0.0279(6) Uani 1 1 d . . . . .
H23A H 0.741535 0.570962 0.409247 0.042 Uiso 1 1 calc R U . . .
H23B H 0.652466 0.498166 0.440341 0.042 Uiso 1 1 calc R U . . .
H23C H 0.668392 0.603779 0.458130 0.042 Uiso 1 1 calc R U . . .
C24A C 0.5205(4) 0.4619(2) 0.32178(16) 0.0373(8) Uani 1 1 d . . . . .
H24A H 0.567837 0.420345 0.341978 0.045 Uiso 1 1 calc R U . . .
H24B H 0.431233 0.429745 0.310389 0.045 Uiso 1 1 calc R U . . .
C25A C 0.5757(4) 0.4879(3) 0.26967(19) 0.0470(9) Uani 1 1 d . . . . .
H25A H 0.549175 0.437493 0.239041 0.056 Uiso 1 1 calc R U . . .
H25B H 0.669380 0.501332 0.278726 0.056 Uiso 1 1 calc R U . . .
C26A C 0.3743(4) 0.5399(3) 0.19636(19) 0.0566(12) Uani 1 1 d . . . . .
H26A H 0.310405 0.512725 0.219176 0.085 Uiso 1 1 calc R U . . .
H26B H 0.391100 0.492972 0.169950 0.085 Uiso 1 1 calc R U . . .
H26C H 0.343008 0.586005 0.174143 0.085 Uiso 1 1 calc R U . . .
C27A C 0.6221(4) 0.6124(3) 0.18897(15) 0.0408(9) Uani 1 1 d . . . . .
H27A H 0.592659 0.655203 0.163199 0.061 Uiso 1 1 calc R U . . .
H27B H 0.619824 0.555428 0.166634 0.061 Uiso 1 1 calc R U . . .
H27C H 0.709202 0.637843 0.207700 0.061 Uiso 1 1 calc R U . . .
C28A C 0.8184(3) 0.7815(3) 0.4074(2) 0.0633(15) Uani 1 1 d . . . A 1
H28A H 0.774404 0.825595 0.423038 0.095 Uiso 1 1 calc R U . A 1
H28B H 0.905426 0.811437 0.404556 0.095 Uiso 1 1 calc R U . A 1
H28C H 0.820039 0.732683 0.432950 0.095 Uiso 1 1 calc R U . A 1
C29A C 0.8530(3) 0.6704(2) 0.31723(16) 0.0338(8) Uani 1 1 d . . . B 1
H29A H 0.840099 0.612716 0.334782 0.051 Uiso 1 1 calc R U . B 1
H29B H 0.938451 0.705369 0.331825 0.051 Uiso 1 1 calc R U . B 1
H29C H 0.843119 0.658859 0.275278 0.051 Uiso 1 1 calc R U . B 1
C30B C 0.7793(6) 0.8513(3) 0.3121(3) 0.0216(14) Uani 0.427(9) 1 d D . P A 2
H30A H 0.767974 0.897703 0.341091 0.026 Uiso 0.427(9) 1 calc R U P A 2
H30B H 0.868023 0.864707 0.304680 0.026 Uiso 0.427(9) 1 calc R U P A 2
C30A C 0.7751(5) 0.8219(4) 0.2837(3) 0.0306(13) Uani 0.573(9) 1 d D . P A 1
H30C H 0.862454 0.857203 0.296271 0.037 Uiso 0.573(9) 1 calc R U P A 1
H30D H 0.771078 0.791706 0.244908 0.037 Uiso 0.573(9) 1 calc R U P A 1
C31B C 0.6856(3) 0.8460(5) 0.2567(3) 0.0216(14) Uani 0.427(9) 1 d D . P A 2
H31A H 0.702440 0.802200 0.227472 0.026 Uiso 0.427(9) 1 calc R U P A 2
H31B H 0.694853 0.905859 0.241021 0.026 Uiso 0.427(9) 1 calc R U P A 2
C31A C 0.6817(3) 0.8850(3) 0.2813(3) 0.0306(13) Uani 0.573(9) 1 d D . P A 1
H31C H 0.688385 0.921891 0.247977 0.037 Uiso 0.573(9) 1 calc R U P A 1
H31D H 0.698237 0.925904 0.317013 0.037 Uiso 0.573(9) 1 calc R U P A 1
C32A C 0.4579(5) 0.9031(2) 0.30119(16) 0.0464(10) Uani 1 1 d . . . C 1
H32A H 0.365384 0.885331 0.297375 0.070 Uiso 1 1 calc R U . C 1
H32B H 0.480554 0.955348 0.279154 0.070 Uiso 1 1 calc R U . C 1
H32C H 0.493902 0.919113 0.341897 0.070 Uiso 1 1 calc R U . C 1
C33A C 0.4485(4) 0.8044(3) 0.19780(14) 0.0431(9) Uani 1 1 d . . . D 1
H33A H 0.481160 0.761189 0.174654 0.065 Uiso 1 1 calc R U . D 1
H33B H 0.469384 0.864485 0.183795 0.065 Uiso 1 1 calc R U . D 1
H33C H 0.356274 0.785234 0.194508 0.065 Uiso 1 1 calc R U . D 1
C34 C 0.8316(6) 0.6968(4) 0.6357(4) 0.109(3) Uani 1 1 d . . . . .
H34A H 0.823140 0.655834 0.601015 0.163 Uiso 1 1 calc R U . . .
H34B H 0.747907 0.695219 0.646753 0.163 Uiso 1 1 calc R U . . .
H34C H 0.886907 0.677660 0.667177 0.163 Uiso 1 1 calc R U . . .
C35 C 0.8876(4) 0.7902(3) 0.6238(2) 0.0627(13) Uani 1 1 d . . . . .
C36 C 0.8886(5) 0.8109(4) 0.5693(2) 0.0679(10) Uani 1 1 d . . . . .
H36 H 0.849175 0.766704 0.538510 0.081 Uiso 1 1 calc R U . . .
C37 C 0.9447(5) 0.8933(4) 0.5577(2) 0.0729(11) Uani 1 1 d . . . . .
H37 H 0.950668 0.904441 0.518742 0.087 Uiso 1 1 calc R U . . .
C38 C 0.9934(4) 0.9618(3) 0.5996(2) 0.0638(13) Uani 1 1 d . . . . .
H38 H 1.032522 1.019719 0.590037 0.077 Uiso 1 1 calc R U . . .
C39 C 0.9851(5) 0.9455(4) 0.6567(2) 0.0679(10) Uani 1 1 d . . . . .
H39 H 1.013138 0.992348 0.687075 0.081 Uiso 1 1 calc R U . . .
C40 C 0.9317(5) 0.8542(4) 0.6677(2) 0.0729(11) Uani 1 1 d . . . . .
H40 H 0.927671 0.839228 0.706171 0.087 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 H1 1.65(3) . ?
Ge1 Mn1 2.4815(10) . ?
Ge1 C10 2.003(3) . ?
Ge1 C16 2.016(3) . ?
Mn1 P1 2.2452(10) . ?
Mn1 P2 2.2546(12) . ?
Mn1 P3 2.2900(11) . ?
Mn1 P4 2.2373(10) . ?
Mn1 C1 1.821(3) . ?
P1 C22 1.841(3) . ?
P1 C23 1.846(3) . ?
P1 C24 1.858(4) . ?
P2 C25 1.873(4) . ?
P2 C26 1.840(4) . ?
P2 C27 1.849(3) . ?
P3 C28 1.824(3) . ?
P3 C29 1.842(3) . ?
P3 C30 1.857(3) . ?
P4 C31 1.841(3) . ?
P4 C32 1.829(3) . ?
P4 C33 1.844(3) . ?
N1 C1 1.192(4) . ?
N1 C2 1.383(4) . ?
C2 C3 1.412(4) . ?
C2 C7 1.403(4) . ?
C3 C4 1.390(4) . ?
C3 C8 1.506(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C9 1.510(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.401(4) . ?
C10 C15 1.402(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 C21 1.408(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 H21 0.9500 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.512(5) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30E 0.9900 . ?
C30 H30F 0.9900 . ?
C30 C31 1.524(4) . ?
C31 H31E 0.9900 . ?
C31 H31F 0.9900 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
Ge1A H1A 1.70(3) . ?
Ge1A Mn1A 2.4647(10) . ?
Ge1A C10A 1.993(3) . ?
Ge1A C16A 2.019(3) . ?
Mn1A P1A 2.2492(11) . ?
Mn1A P2A 2.2917(11) . ?
Mn1A P3A 2.2450(12) . ?
Mn1A P4A 2.2400(10) . ?
Mn1A C1A 1.827(3) . ?
P1A C22A 1.840(3) . ?
P1A C23A 1.841(3) . ?
P1A C24A 1.845(3) . ?
P2A C25A 1.895(4) . ?
P2A C26A 1.806(4) . ?
P2A C27A 1.832(4) . ?
P3A C28A 1.832(5) . ?
P3A C29A 1.844(3) . ?
P3A C30B 1.874(3) . ?
P3A C30A 1.880(3) . ?
P4A C31B 1.877(3) . ?
P4A C31A 1.877(3) . ?
P4A C32A 1.830(4) . ?
P4A C33A 1.834(3) . ?
N1A C1A 1.195(4) . ?
N1A C2A 1.392(4) . ?
C2A C3A 1.403(4) . ?
C2A C7A 1.413(4) . ?
C3A C4A 1.383(5) . ?
C3A C8A 1.511(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.388(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.382(5) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.395(4) . ?
C7A C9A 1.488(5) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.393(4) . ?
C10A C15A 1.408(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.398(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.379(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.391(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.390(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.400(5) . ?
C16A C21A 1.389(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.389(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.376(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.379(7) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.395(5) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.480(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30B C31B 1.525(6) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.525(6) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.484(8) . ?
C35 C36 1.339(7) . ?
C35 C40 1.342(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.337(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.362(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.444(8) . ?
C40 H40 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
Mn1 Ge1 H1 114.8(11) . . ?
C10 Ge1 H1 98.9(11) . . ?
C10 Ge1 Mn1 119.38(8) . . ?
C10 Ge1 C16 97.34(11) . . ?
C16 Ge1 H1 94.3(10) . . ?
C16 Ge1 Mn1 126.40(8) . . ?
P1 Mn1 Ge1 92.08(3) . . ?
P1 Mn1 P2 84.41(4) . . ?
P1 Mn1 P3 96.27(4) . . ?
P2 Mn1 Ge1 175.44(3) . . ?
P2 Mn1 P3 96.14(4) . . ?
P3 Mn1 Ge1 87.11(3) . . ?
P4 Mn1 Ge1 91.04(3) . . ?
P4 Mn1 P1 176.85(3) . . ?
P4 Mn1 P2 92.49(4) . . ?
P4 Mn1 P3 83.48(4) . . ?
C1 Mn1 Ge1 86.83(9) . . ?
C1 Mn1 P1 92.20(9) . . ?
C1 Mn1 P2 90.40(9) . . ?
C1 Mn1 P3 169.76(9) . . ?
C1 Mn1 P4 88.38(9) . . ?
C22 P1 Mn1 121.03(11) . . ?
C22 P1 C23 98.15(15) . . ?
C22 P1 C24 98.05(17) . . ?
C23 P1 Mn1 123.28(12) . . ?
C23 P1 C24 101.26(18) . . ?
C24 P1 Mn1 110.74(12) . . ?
C25 P2 Mn1 109.62(12) . . ?
C26 P2 Mn1 117.59(12) . . ?
C26 P2 C25 100.42(19) . . ?
C26 P2 C27 97.65(16) . . ?
C27 P2 Mn1 128.43(13) . . ?
C27 P2 C25 98.53(17) . . ?
C28 P3 Mn1 124.23(11) . . ?
C28 P3 C29 97.50(18) . . ?
C28 P3 C30 98.49(17) . . ?
C29 P3 Mn1 121.85(13) . . ?
C29 P3 C30 100.83(16) . . ?
C30 P3 Mn1 109.49(11) . . ?
C31 P4 Mn1 111.74(11) . . ?
C31 P4 C33 101.47(16) . . ?
C32 P4 Mn1 121.42(10) . . ?
C32 P4 C31 100.66(15) . . ?
C32 P4 C33 97.21(16) . . ?
C33 P4 Mn1 120.80(12) . . ?
C1 N1 C2 172.5(3) . . ?
N1 C1 Mn1 176.3(2) . . ?
N1 C2 C3 119.1(3) . . ?
N1 C2 C7 120.0(3) . . ?
C7 C2 C3 120.9(3) . . ?
C2 C3 C8 120.4(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 C8 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C9 122.2(3) . . ?
C6 C7 C2 118.2(3) . . ?
C6 C7 C9 119.6(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Ge1 122.4(2) . . ?
C11 C10 C15 116.6(3) . . ?
C15 C10 Ge1 121.0(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 121.9(3) . . ?
C14 C15 H15 119.0 . . ?
C17 C16 Ge1 123.4(2) . . ?
C17 C16 C21 116.4(3) . . ?
C21 C16 Ge1 120.1(2) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
P1 C22 H22D 109.5 . . ?
P1 C22 H22E 109.5 . . ?
P1 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
P1 C23 H23D 109.5 . . ?
P1 C23 H23E 109.5 . . ?
P1 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
P1 C24 H24C 109.7 . . ?
P1 C24 H24D 109.7 . . ?
H24C C24 H24D 108.2 . . ?
C25 C24 P1 109.6(3) . . ?
C25 C24 H24C 109.7 . . ?
C25 C24 H24D 109.7 . . ?
P2 C25 H25C 110.2 . . ?
P2 C25 H25D 110.2 . . ?
C24 C25 P2 107.6(2) . . ?
C24 C25 H25C 110.2 . . ?
C24 C25 H25D 110.2 . . ?
H25C C25 H25D 108.5 . . ?
P2 C26 H26D 109.5 . . ?
P2 C26 H26E 109.5 . . ?
P2 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
P2 C27 H27D 109.5 . . ?
P2 C27 H27E 109.5 . . ?
P2 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
P3 C28 H28D 109.5 . . ?
P3 C28 H28E 109.5 . . ?
P3 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
P3 C29 H29D 109.5 . . ?
P3 C29 H29E 109.5 . . ?
P3 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
P3 C30 H30E 109.7 . . ?
P3 C30 H30F 109.7 . . ?
H30E C30 H30F 108.2 . . ?
C31 C30 P3 109.6(2) . . ?
C31 C30 H30E 109.7 . . ?
C31 C30 H30F 109.7 . . ?
P4 C31 H31E 110.3 . . ?
P4 C31 H31F 110.3 . . ?
C30 C31 P4 106.9(2) . . ?
C30 C31 H31E 110.3 . . ?
C30 C31 H31F 110.3 . . ?
H31E C31 H31F 108.6 . . ?
P4 C32 H32D 109.5 . . ?
P4 C32 H32E 109.5 . . ?
P4 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
P4 C33 H33D 109.5 . . ?
P4 C33 H33E 109.5 . . ?
P4 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
Mn1A Ge1A H1A 112.0(11) . . ?
C10A Ge1A H1A 100.3(11) . . ?
C10A Ge1A Mn1A 118.87(8) . . ?
C10A Ge1A C16A 96.67(12) . . ?
C16A Ge1A H1A 98.1(11) . . ?
C16A Ge1A Mn1A 126.28(9) . . ?
P1A Mn1A Ge1A 88.48(3) . . ?
P1A Mn1A P2A 83.84(4) . . ?
P2A Mn1A Ge1A 91.18(4) . . ?
P3A Mn1A Ge1A 174.19(3) . . ?
P3A Mn1A P1A 95.32(4) . . ?
P3A Mn1A P2A 93.60(4) . . ?
P4A Mn1A Ge1A 91.89(3) . . ?
P4A Mn1A P1A 178.11(4) . . ?
P4A Mn1A P2A 94.30(4) . . ?
P4A Mn1A P3A 84.45(4) . . ?
C1A Mn1A Ge1A 88.35(9) . . ?
C1A Mn1A P1A 90.61(9) . . ?
C1A Mn1A P2A 174.44(9) . . ?
C1A Mn1A P3A 87.21(9) . . ?
C1A Mn1A P4A 91.25(9) . . ?
C22A P1A Mn1A 122.72(11) . . ?
C22A P1A C23A 97.47(15) . . ?
C22A P1A C24A 98.48(18) . . ?
C23A P1A Mn1A 120.18(11) . . ?
C23A P1A C24A 101.99(15) . . ?
C24A P1A Mn1A 112.10(12) . . ?
C25A P2A Mn1A 107.81(14) . . ?
C26A P2A Mn1A 122.96(14) . . ?
C26A P2A C25A 101.0(2) . . ?
C26A P2A C27A 97.79(19) . . ?
C27A P2A Mn1A 125.64(14) . . ?
C27A P2A C25A 96.28(18) . . ?
C28A P3A Mn1A 118.68(14) . . ?
C28A P3A C29A 96.93(17) . . ?
C28A P3A C30A 107.7(3) . . ?
C29A P3A Mn1A 127.49(13) . . ?
C29A P3A C30A 93.7(2) . . ?
C30B P3A Mn1A 111.0(2) . . ?
C30A P3A Mn1A 108.67(18) . . ?
C31B P4A Mn1A 106.2(2) . . ?
C31A P4A Mn1A 112.02(17) . . ?
C32A P4A Mn1A 120.08(13) . . ?
C32A P4A C31A 89.6(2) . . ?
C32A P4A C33A 97.91(17) . . ?
C33A P4A Mn1A 124.26(15) . . ?
C33A P4A C31A 107.0(3) . . ?
C1A N1A C2A 167.3(3) . . ?
N1A C1A Mn1A 176.7(2) . . ?
N1A C2A C3A 120.0(3) . . ?
N1A C2A C7A 118.7(3) . . ?
C3A C2A C7A 121.3(3) . . ?
C2A C3A C8A 122.0(3) . . ?
C4A C3A C2A 118.4(3) . . ?
C4A C3A C8A 119.6(3) . . ?
C3A C4A H4A 119.3 . . ?
C3A C4A C5A 121.3(3) . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0(3) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 119.5 . . ?
C5A C6A C7A 121.0(3) . . ?
C7A C6A H6A 119.5 . . ?
C2A C7A C9A 120.5(3) . . ?
C6A C7A C2A 118.0(3) . . ?
C6A C7A C9A 121.5(3) . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11A C10A Ge1A 122.6(2) . . ?
C11A C10A C15A 116.6(3) . . ?
C15A C10A Ge1A 120.8(2) . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.0(3) . . ?
C12A C11A H11A 119.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.1(3) . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.6(3) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 119.9(3) . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A H15A 119.1 . . ?
C14A C15A C10A 121.9(3) . . ?
C14A C15A H15A 119.1 . . ?
C17A C16A Ge1A 121.5(3) . . ?
C21A C16A Ge1A 122.2(2) . . ?
C21A C16A C17A 116.2(3) . . ?
C16A C17A H17A 119.0 . . ?
C18A C17A C16A 122.0(4) . . ?
C18A C17A H17A 119.0 . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A C17A 120.1(4) . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A H19A 120.2 . . ?
C18A C19A C20A 119.6(3) . . ?
C20A C19A H19A 120.2 . . ?
C19A C20A H20A 120.2 . . ?
C19A C20A C21A 119.7(4) . . ?
C21A C20A H20A 120.2 . . ?
C16A C21A C20A 122.3(4) . . ?
C16A C21A H21A 118.8 . . ?
C20A C21A H21A 118.8 . . ?
P1A C22A H22A 109.5 . . ?
P1A C22A H22B 109.5 . . ?
P1A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
P1A C23A H23A 109.5 . . ?
P1A C23A H23B 109.5 . . ?
P1A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
P1A C24A H24A 109.5 . . ?
P1A C24A H24B 109.5 . . ?
H24A C24A H24B 108.1 . . ?
C25A C24A P1A 110.8(3) . . ?
C25A C24A H24A 109.5 . . ?
C25A C24A H24B 109.5 . . ?
P2A C25A H25A 109.9 . . ?
P2A C25A H25B 109.9 . . ?
C24A C25A P2A 109.0(3) . . ?
C24A C25A H25A 109.9 . . ?
C24A C25A H25B 109.9 . . ?
H25A C25A H25B 108.3 . . ?
P2A C26A H26A 109.5 . . ?
P2A C26A H26B 109.5 . . ?
P2A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
P2A C27A H27A 109.5 . . ?
P2A C27A H27B 109.5 . . ?
P2A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
P3A C28A H28A 109.5 . . ?
P3A C28A H28B 109.5 . . ?
P3A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
P3A C29A H29A 109.5 . . ?
P3A C29A H29B 109.5 . . ?
P3A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
P3A C30B H30A 111.4 . . ?
P3A C30B H30B 111.4 . . ?
H30A C30B H30B 109.3 . . ?
C31B C30B P3A 101.8(3) . . ?
C31B C30B H30A 111.4 . . ?
C31B C30B H30B 111.4 . . ?
P3A C30A H30C 109.7 . . ?
P3A C30A H30D 109.7 . . ?
H30C C30A H30D 108.2 . . ?
C31A C30A P3A 109.6(3) . . ?
C31A C30A H30C 109.7 . . ?
C31A C30A H30D 109.7 . . ?
P4A C31B H31A 110.0 . . ?
P4A C31B H31B 110.0 . . ?
C30B C31B P4A 108.5(3) . . ?
C30B C31B H31A 110.0 . . ?
C30B C31B H31B 110.0 . . ?
H31A C31B H31B 108.4 . . ?
P4A C31A H31C 110.7 . . ?
P4A C31A H31D 110.7 . . ?
C30A C31A P4A 105.3(3) . . ?
C30A C31A H31C 110.7 . . ?
C30A C31A H31D 110.7 . . ?
H31C C31A H31D 108.8 . . ?
P4A C32A H32A 109.5 . . ?
P4A C32A H32B 109.5 . . ?
P4A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
P4A C33A H33A 109.5 . . ?
P4A C33A H33B 109.5 . . ?
P4A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 C40 120.5(5) . . ?
C40 C35 C34 119.8(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.5(5) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(5) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 121.6 . . ?
C38 C39 C40 116.8(5) . . ?
C40 C39 H39 121.6 . . ?
C35 C40 C39 120.4(5) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C10 C11 C12 -177.0(2) . . . . ?
Ge1 C10 C15 C14 177.5(2) . . . . ?
Ge1 C16 C17 C18 -178.3(2) . . . . ?
Ge1 C16 C21 C20 178.9(2) . . . . ?
Mn1 P1 C24 C25 -33.2(3) . . . . ?
Mn1 P2 C25 C24 -40.4(3) . . . . ?
Mn1 P3 C30 C31 34.8(2) . . . . ?
Mn1 P4 C31 C30 40.5(2) . . . . ?
P1 C24 C25 P2 45.1(3) . . . . ?
P3 C30 C31 P4 -46.0(3) . . . . ?
N1 C2 C3 C4 179.3(3) . . . . ?
N1 C2 C3 C8 -1.6(4) . . . . ?
N1 C2 C7 C6 -178.9(3) . . . . ?
N1 C2 C7 C9 1.9(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C2 C7 C6 0.8(4) . . . . ?
C3 C2 C7 C9 -178.5(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C5 C6 C7 C9 179.0(3) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
C7 C2 C3 C8 178.7(3) . . . . ?
C8 C3 C4 C5 -179.7(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C10 C15 C14 0.3(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C10 -0.5(4) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?
C16 C17 C18 C19 -2.4(5) . . . . ?
C17 C16 C21 C20 -3.4(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C19 C20 C21 C16 0.9(5) . . . . ?
C21 C16 C17 C18 4.1(5) . . . . ?
C22 P1 C24 C25 -160.8(3) . . . . ?
C23 P1 C24 C25 99.2(3) . . . . ?
C26 P2 C25 C24 84.1(3) . . . . ?
C27 P2 C25 C24 -176.5(3) . . . . ?
C28 P3 C30 C31 165.8(2) . . . . ?
C29 P3 C30 C31 -94.8(2) . . . . ?
C32 P4 C31 C30 -89.8(2) . . . . ?
C33 P4 C31 C30 170.5(2) . . . . ?
Ge1A C10A C11A C12A 176.5(2) . . . . ?
Ge1A C10A C15A C14A -177.1(2) . . . . ?
Ge1A C16A C17A C18A 178.5(3) . . . . ?
Ge1A C16A C21A C20A -179.8(3) . . . . ?
Mn1A P1A C24A C25A 27.8(3) . . . . ?
Mn1A P2A C25A C24A 41.1(3) . . . . ?
Mn1A P3A C30B C31B -41.8(5) . . . . ?
Mn1A P3A C30A C31A 41.6(5) . . . . ?
Mn1A P4A C31B C30B -49.2(5) . . . . ?
Mn1A P4A C31A C30A 36.2(5) . . . . ?
P1A C24A C25A P2A -42.7(3) . . . . ?
P3A C30B C31B P4A 55.4(6) . . . . ?
P3A C30A C31A P4A -47.1(6) . . . . ?
N1A C2A C3A C4A -178.7(3) . . . . ?
N1A C2A C3A C8A 0.7(4) . . . . ?
N1A C2A C7A C6A 178.9(3) . . . . ?
N1A C2A C7A C9A 0.7(4) . . . . ?
C1A N1A C2A C3A 109.7(13) . . . . ?
C1A N1A C2A C7A -70.8(14) . . . . ?
C2A C3A C4A C5A -0.8(5) . . . . ?
C3A C2A C7A C6A -1.7(4) . . . . ?
C3A C2A C7A C9A -179.8(3) . . . . ?
C3A C4A C5A C6A -0.4(6) . . . . ?
C4A C5A C6A C7A 0.6(5) . . . . ?
C5A C6A C7A C2A 0.4(5) . . . . ?
C5A C6A C7A C9A 178.5(3) . . . . ?
C7A C2A C3A C4A 1.9(4) . . . . ?
C7A C2A C3A C8A -178.7(3) . . . . ?
C8A C3A C4A C5A 179.8(3) . . . . ?
C10A C11A C12A C13A 0.8(5) . . . . ?
C11A C10A C15A C14A 0.2(4) . . . . ?
C11A C12A C13A C14A -0.2(5) . . . . ?
C12A C13A C14A C15A -0.4(5) . . . . ?
C13A C14A C15A C10A 0.4(4) . . . . ?
C15A C10A C11A C12A -0.8(4) . . . . ?
C16A C17A C18A C19A 0.2(6) . . . . ?
C17A C16A C21A C20A -2.6(5) . . . . ?
C17A C18A C19A C20A -0.4(6) . . . . ?
C18A C19A C20A C21A -0.8(6) . . . . ?
C19A C20A C21A C16A 2.4(6) . . . . ?
C21A C16A C17A C18A 1.3(5) . . . . ?
C22A P1A C24A C25A 158.4(3) . . . . ?
C23A P1A C24A C25A -102.0(3) . . . . ?
C26A P2A C25A C24A -89.0(3) . . . . ?
C27A P2A C25A C24A 171.7(3) . . . . ?
C28A P3A C30A C31A -88.2(5) . . . . ?
C29A P3A C30A C31A 173.3(5) . . . . ?
C32A P4A C31A C30A 158.7(5) . . . . ?
C33A P4A C31A C30A -103.2(4) . . . . ?
C34 C35 C36 C37 -176.4(6) . . . . ?
C34 C35 C40 C39 -179.3(5) . . . . ?
C35 C36 C37 C38 -5.6(9) . . . . ?
C36 C35 C40 C39 -2.3(8) . . . . ?
C36 C37 C38 C39 0.2(9) . . . . ?
C37 C38 C39 C40 3.9(8) . . . . ?
C38 C39 C40 C35 -2.9(8) . . . . ?
C40 C35 C36 C37 6.6(8) . . . . ?

_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_MnHXyl
_database_code_depnum_ccdc_archive 'CCDC 2447498'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H42 Mn N P4'
_chemical_formula_sum            'C21 H42 Mn N P4'
_chemical_formula_weight         487.37
_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'
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'

_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                   11.946(9)
_cell_length_b                   12.950(8)
_cell_length_c                   17.304(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.69(3)
_cell_angle_gamma                90
_cell_volume                     2536(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    309
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.33
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0537 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.8554.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
408 frames, detector distance = 100.0 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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2998
_reflns_number_total             5171
_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         0.814
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      0.993
_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)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1615
_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:
 C12(H12A,H12B), C13(H13A,H13B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
Mn1 Mn 0.59973(6) 0.59682(5) 0.35075(4) 0.01907(19) Uani 1 1 d . . . . .
H1 H 0.530(5) 0.586(5) 0.425(4) 0.09(2) Uiso 1 1 d . . . . .
P1 P 0.46292(11) 0.48456(9) 0.28547(7) 0.0226(3) Uani 1 1 d . . . . .
P2 P 0.46240(10) 0.71413(9) 0.29785(7) 0.0205(3) Uani 1 1 d . . . . .
P3 P 0.72615(10) 0.70945(9) 0.42729(7) 0.0214(3) Uani 1 1 d . . . . .
P4 P 0.71915(11) 0.47684(9) 0.42529(7) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.7439(4) 0.6116(3) 0.2376(2) 0.0318(10) Uani 1 1 d . . . . .
C1 C 0.6770(4) 0.6034(3) 0.2778(3) 0.0214(9) Uani 1 1 d . . . . .
C2 C 0.7900(4) 0.6002(3) 0.1747(3) 0.0231(10) Uani 1 1 d . . . . .
C3 C 0.7154(4) 0.5968(3) 0.0937(3) 0.0291(11) Uani 1 1 d . . . . .
C4 C 0.7658(5) 0.5845(4) 0.0323(3) 0.0374(13) Uani 1 1 d . . . . .
H4 H 0.716496 0.580641 -0.022982 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8869(6) 0.5777(4) 0.0506(3) 0.0447(16) Uani 1 1 d . . . . .
H5 H 0.920352 0.569017 0.008047 0.054 Uiso 1 1 calc R U . . .
C6 C 0.9588(5) 0.5835(4) 0.1300(4) 0.0436(15) Uani 1 1 d . . . . .
H6 H 1.042004 0.579880 0.141658 0.052 Uiso 1 1 calc R U . . .
C7 C 0.9133(4) 0.5946(4) 0.1936(3) 0.0296(11) Uani 1 1 d . . . . .
C8 C 0.5845(4) 0.6042(4) 0.0745(3) 0.0457(14) Uani 1 1 d . . . . .
H8A H 0.555533 0.542782 0.095212 0.069 Uiso 1 1 calc R U . . .
H8B H 0.546772 0.608856 0.015328 0.069 Uiso 1 1 calc R U . . .
H8C H 0.565277 0.665995 0.100531 0.069 Uiso 1 1 calc R U . . .
C9 C 0.9923(4) 0.5991(4) 0.2811(3) 0.0403(13) Uani 1 1 d . . . . .
H9A H 0.972597 0.660141 0.307618 0.060 Uiso 1 1 calc R U . . .
H9B H 1.075021 0.603201 0.282835 0.060 Uiso 1 1 calc R U . . .
H9C H 0.980846 0.536774 0.309842 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4921(5) 0.3786(4) 0.2251(3) 0.0370(13) Uani 1 1 d . . . . .
H10A H 0.535774 0.404632 0.189954 0.056 Uiso 1 1 calc R U . . .
H10B H 0.416980 0.348636 0.191277 0.056 Uiso 1 1 calc R U . . .
H10C H 0.539045 0.325454 0.261654 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3779(4) 0.4179(4) 0.3414(3) 0.0396(13) Uani 1 1 d . . . . .
H11A H 0.431009 0.374970 0.384232 0.059 Uiso 1 1 calc R U . . .
H11B H 0.317895 0.374085 0.303692 0.059 Uiso 1 1 calc R U . . .
H11C H 0.339115 0.468860 0.366094 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3420(4) 0.5509(4) 0.2078(3) 0.0256(10) Uani 1 1 d . . . . .
H12A H 0.364777 0.565161 0.158670 0.031 Uiso 1 1 calc R U . . .
H12B H 0.270063 0.507435 0.191794 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3187(4) 0.6520(4) 0.2456(3) 0.0285(11) Uani 1 1 d . . . . .
H13A H 0.276238 0.637999 0.285145 0.034 Uiso 1 1 calc R U . . .
H13B H 0.269106 0.698186 0.202563 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4763(4) 0.8023(4) 0.2182(3) 0.0317(12) Uani 1 1 d . . . . .
H14A H 0.548863 0.843042 0.239563 0.048 Uiso 1 1 calc R U . . .
H14B H 0.407965 0.848720 0.201625 0.048 Uiso 1 1 calc R U . . .
H14C H 0.479592 0.762163 0.170964 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4163(4) 0.8075(3) 0.3615(3) 0.0284(11) Uani 1 1 d . . . . .
H15A H 0.408351 0.772350 0.409583 0.043 Uiso 1 1 calc R U . . .
H15B H 0.340159 0.837762 0.329931 0.043 Uiso 1 1 calc R U . . .
H15C H 0.475744 0.862230 0.378818 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7749(4) 0.8202(4) 0.3808(3) 0.0312(12) Uani 1 1 d . . . . .
H16A H 0.792761 0.797650 0.332002 0.047 Uiso 1 1 calc R U . . .
H16B H 0.845904 0.850117 0.419946 0.047 Uiso 1 1 calc R U . . .
H16C H 0.712001 0.872248 0.365586 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7027(4) 0.7728(4) 0.5157(3) 0.0311(12) Uani 1 1 d . . . . .
H17A H 0.630865 0.814978 0.497515 0.047 Uiso 1 1 calc R U . . .
H17B H 0.770591 0.816997 0.542647 0.047 Uiso 1 1 calc R U . . .
H17C H 0.694079 0.720275 0.554180 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8673(4) 0.6437(4) 0.4779(3) 0.0272(11) Uani 1 1 d . . . . .
H18A H 0.911974 0.634217 0.439133 0.033 Uiso 1 1 calc R U . . .
H18B H 0.916013 0.685374 0.524567 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8390(4) 0.5380(4) 0.5081(3) 0.0275(11) Uani 1 1 d . . . . .
H19A H 0.813925 0.547172 0.556897 0.033 Uiso 1 1 calc R U . . .
H19B H 0.910207 0.493585 0.523105 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8051(4) 0.3964(4) 0.3776(3) 0.0309(11) Uani 1 1 d . . . . .
H20A H 0.751419 0.352177 0.336043 0.046 Uiso 1 1 calc R U . . .
H20B H 0.860170 0.353314 0.419227 0.046 Uiso 1 1 calc R U . . .
H20C H 0.849542 0.440835 0.351953 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6705(5) 0.3773(4) 0.4829(3) 0.0331(12) Uani 1 1 d . . . . .
H21A H 0.620701 0.408919 0.511755 0.050 Uiso 1 1 calc R U . . .
H21B H 0.739655 0.345398 0.522511 0.050 Uiso 1 1 calc R U . . .
H21C H 0.625077 0.324490 0.445248 0.050 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
Mn1 H1 1.74(6) . ?
Mn1 P1 2.2084(17) . ?
Mn1 P2 2.2078(17) . ?
Mn1 P3 2.2090(17) . ?
Mn1 P4 2.2211(17) . ?
Mn1 C1 1.789(4) . ?
P1 C10 1.825(5) . ?
P1 C11 1.828(5) . ?
P1 C12 1.840(5) . ?
P2 C13 1.849(5) . ?
P2 C14 1.838(4) . ?
P2 C15 1.834(4) . ?
P3 C16 1.828(4) . ?
P3 C17 1.835(4) . ?
P3 C18 1.841(5) . ?
P4 C19 1.848(5) . ?
P4 C20 1.834(4) . ?
P4 C21 1.834(5) . ?
N1 C1 1.221(5) . ?
N1 C2 1.376(5) . ?
C2 C3 1.400(6) . ?
C2 C7 1.404(6) . ?
C3 C4 1.389(6) . ?
C3 C8 1.494(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(7) . ?
C7 C9 1.508(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.540(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
P1 Mn1 H1 83(2) . . ?
P1 Mn1 P3 173.19(5) . . ?
P1 Mn1 P4 93.95(7) . . ?
P2 Mn1 H1 84(2) . . ?
P2 Mn1 P1 84.90(7) . . ?
P2 Mn1 P3 93.94(7) . . ?
P2 Mn1 P4 167.34(5) . . ?
P3 Mn1 H1 91(2) . . ?
P3 Mn1 P4 85.72(7) . . ?
P4 Mn1 H1 84(2) . . ?
C1 Mn1 H1 177(2) . . ?
C1 Mn1 P1 97.75(15) . . ?
C1 Mn1 P2 99.05(15) . . ?
C1 Mn1 P3 89.05(15) . . ?
C1 Mn1 P4 93.60(15) . . ?
C10 P1 Mn1 122.85(18) . . ?
C10 P1 C11 100.8(3) . . ?
C10 P1 C12 100.5(2) . . ?
C11 P1 Mn1 119.07(18) . . ?
C11 P1 C12 99.6(2) . . ?
C12 P1 Mn1 110.18(16) . . ?
C13 P2 Mn1 110.71(17) . . ?
C14 P2 Mn1 120.30(17) . . ?
C14 P2 C13 101.4(2) . . ?
C15 P2 Mn1 122.06(16) . . ?
C15 P2 C13 99.8(2) . . ?
C15 P2 C14 99.0(2) . . ?
C16 P3 Mn1 120.47(16) . . ?
C16 P3 C17 99.9(2) . . ?
C16 P3 C18 101.6(2) . . ?
C17 P3 Mn1 122.50(16) . . ?
C17 P3 C18 99.9(2) . . ?
C18 P3 Mn1 109.01(16) . . ?
C19 P4 Mn1 110.13(16) . . ?
C20 P4 Mn1 118.94(16) . . ?
C20 P4 C19 100.7(2) . . ?
C20 P4 C21 99.6(2) . . ?
C21 P4 Mn1 123.41(18) . . ?
C21 P4 C19 100.5(2) . . ?
C1 N1 C2 160.5(4) . . ?
N1 C1 Mn1 170.5(4) . . ?
N1 C2 C3 120.5(4) . . ?
N1 C2 C7 118.5(4) . . ?
C3 C2 C7 121.0(4) . . ?
C2 C3 C8 120.3(4) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 C8 121.2(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C9 120.3(4) . . ?
C6 C7 C2 118.1(5) . . ?
C6 C7 C9 121.6(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 110.3 . . ?
P1 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 P1 107.2(3) . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
P2 C13 H13A 110.0 . . ?
P2 C13 H13B 110.0 . . ?
C12 C13 P2 108.3(3) . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
P2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
P3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P3 C18 H18A 110.2 . . ?
P3 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 P3 107.8(3) . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
P4 C19 H19A 110.0 . . ?
P4 C19 H19B 110.0 . . ?
C18 C19 P4 108.6(3) . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
P4 C20 H20A 109.5 . . ?
P4 C20 H20B 109.5 . . ?
P4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P4 C21 H21A 109.5 . . ?
P4 C21 H21B 109.5 . . ?
P4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Mn1 P1 C12 C13 -40.8(3) . . . . ?
Mn1 P2 C13 C12 -34.0(3) . . . . ?
Mn1 P3 C18 C19 -42.4(3) . . . . ?
Mn1 P4 C19 C18 -31.7(3) . . . . ?
P1 C12 C13 P2 45.5(4) . . . . ?
P3 C18 C19 P4 45.6(4) . . . . ?
N1 C2 C3 C4 -179.5(4) . . . . ?
N1 C2 C3 C8 -0.7(7) . . . . ?
N1 C2 C7 C6 -179.8(4) . . . . ?
N1 C2 C7 C9 1.1(6) . . . . ?
C1 N1 C2 C3 35.7(15) . . . . ?
C1 N1 C2 C7 -145.7(12) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C2 C7 C6 -1.3(7) . . . . ?
C3 C2 C7 C9 179.6(4) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
C5 C6 C7 C2 -0.2(7) . . . . ?
C5 C6 C7 C9 178.9(5) . . . . ?
C7 C2 C3 C4 2.0(7) . . . . ?
C7 C2 C3 C8 -179.2(4) . . . . ?
C8 C3 C4 C5 180.0(5) . . . . ?
C10 P1 C12 C13 -171.8(3) . . . . ?
C11 P1 C12 C13 85.1(4) . . . . ?
C14 P2 C13 C12 94.7(3) . . . . ?
C15 P2 C13 C12 -163.9(3) . . . . ?
C16 P3 C18 C19 -170.5(3) . . . . ?
C17 P3 C18 C19 87.2(3) . . . . ?
C20 P4 C19 C18 94.8(3) . . . . ?
C21 P4 C19 C18 -163.3(3) . . . . ?

_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_MnSiHPh2_N2_trans
_database_code_depnum_ccdc_archive 'CCDC 2447503'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7217)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H43 Mn N2 P4 Si'
_chemical_formula_sum            'C24 H43 Mn N2 P4 Si'
_chemical_formula_weight         566.51
_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'
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'
Si Si 0.0817 0.0704 '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           9
_space_group_name_H-M_alt        Cc
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.300(6)
_cell_length_b                   16.285(9)
_cell_length_c                   17.635(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.91(2)
_cell_angle_gamma                90
_cell_volume                     2845(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7013
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.8714.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31909
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.739
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Dual Source D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                5386
_reflns_number_total             7794
_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         1.009
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 2080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.021
_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)+(0.0497P)²+9.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C1 \\sim Si1A-C1A \\sim Si1-C7 \\sim Si1A-C7A
 with sigma of 0.005
 C1-C2 \\sim C6-C1 \\sim C1A-C2A \\sim C6A-C1A \\sim C7-C8 \\sim C12-C7 \\sim
C7A-C8A \\sim C12A-C7A
 with sigma of 0.005
 C2-C3 \\sim C5-C6 \\sim C2A-C3A \\sim C5A-C6A \\sim C8-C9 \\sim C11-C12 \\sim
C8A-C9A \\sim C11A-C12A
 with sigma of 0.005
 C3-C4 \\sim C4-C5 \\sim C3A-C4A \\sim C4A-C5A \\sim C9-C10 \\sim C10-C11 \\sim
C9A-C10A \\sim C10A-C11A
 with sigma of 0.005
 P1-C13 \\sim P1-C14 \\sim P2-C17 \\sim P2-C18 \\sim P2-C17A \\sim P2-C18A
\\sim P3-C19 \\sim P3-C20 \\sim P4-
 C23 \\sim P4-C24 \\sim P4-C23A \\sim P4-C24A
 with sigma of 0.005
 C13-C14 \\sim C17-C18 \\sim C17A-C18A \\sim C19-C20 \\sim C23-C24 \\sim
C23A-C24A
 with sigma of 0.005
 P1-C15 \\sim P2-C16 \\sim P2-C16A \\sim P3-C21 \\sim P4-C22 \\sim P4-C22A
 with sigma of 0.005
 C15-C16 \\sim C15-C16A \\sim C21-C22 \\sim C21-C22A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Si1) = Uanis(Si1A)
Uanis(C22A) = Uanis(C22)
Uanis(C23) = Uanis(C24A)
Uanis(C24) = Uanis(C23A)
Uanis(C18A) = Uanis(C18)
Uanis(C17) = Uanis(C17A)
Uanis(C16A) = Uanis(C16)
Uanis(C1) = Uanis(C4)
Uanis(C6) = Uanis(C3)
Uanis(C5) = Uanis(C2)
Uanis(C7) = Uanis(C10)
Uanis(C8) = Uanis(C11)
Uanis(C9) = Uanis(C12)
Uanis(C1A) = Uanis(C4A)
Uanis(C6A) = Uanis(C3A)
Uanis(C5A) = Uanis(C2A)
Uanis(C7A) = Uanis(C10A)
Uanis(C8A) = Uanis(C11A)
Uanis(C9A) = Uanis(C12A)
4. Others
 Sof(Si1A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(H15C)=
 Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(H21C)=Sof(H21D)=
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(Si1)=Sof(H1)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(H15A)=Sof(H15B)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C16(H16A,H16B), C16A(H16C,H16D), C21(H21A,
 H21B), C21(H21C,H21D), C22(H22A,H22B), C22A(H22C,H22D)
5.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A),
 C6(H6), C6A(H6A), C8(H8), C8A(H8A), C9(H9), C9A(H9A), C10(H10), C10A(H10A),
 C11(H11), C11A(H11A), C12(H12), C12A(H12A)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C17A(H17D,H17E,
 H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C),
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F), C24(H24A,H24B,H24C), C24A(H24D,H24E,
 H24F)
;
_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
Mn1 Mn 0.61860(12) 0.43124(6) 0.55960(7) 0.0219(2) Uani 1 1 d . . . . .
P1 P 0.81660(19) 0.40022(12) 0.53775(11) 0.0286(4) Uani 1 1 d D . . . .
P2 P 0.6390(2) 0.54802(12) 0.49578(12) 0.0346(5) Uani 1 1 d D . . . .
P3 P 0.42106(19) 0.46562(11) 0.58297(11) 0.0288(4) Uani 1 1 d D . . . .
P4 P 0.6106(2) 0.31907(12) 0.63266(12) 0.0318(4) Uani 1 1 d D . . . .
Si1 Si 0.5168(3) 0.38371(15) 0.42405(15) 0.0223(5) Uani 0.698(3) 1 d D . P A 1
H1 H 0.552(10) 0.438(6) 0.373(6) 0.02(2) Uiso 0.698(3) 1 d . . P A 1
Si1A Si 0.4825(6) 0.3356(4) 0.4606(3) 0.0223(5) Uani 0.302(3) 1 d D . P A 2
N1 N 0.7047(7) 0.4808(4) 0.6521(4) 0.0353(14) Uani 1 1 d . . . . .
N2 N 0.7583(8) 0.5115(5) 0.7103(4) 0.0505(19) Uani 1 1 d . . . . .
C1 C 0.3236(8) 0.3729(12) 0.3829(12) 0.028(2) Uani 0.698(3) 1 d D . P A 1
C1A C 0.3089(15) 0.361(3) 0.389(2) 0.026(4) Uani 0.302(3) 1 d D . P A 2
C2 C 0.2482(11) 0.3135(7) 0.4095(8) 0.033(2) Uani 0.698(3) 1 d D . P A 1
H2 H 0.293281 0.275037 0.448352 0.040 Uiso 0.698(3) 1 calc R U P A 1
C2A C 0.194(2) 0.3235(16) 0.4015(14) 0.027(5) Uani 0.302(3) 1 d D . P A 2
H2A H 0.206716 0.288029 0.445644 0.032 Uiso 0.302(3) 1 calc R U P A 2
C3 C 0.1082(11) 0.3096(7) 0.3801(7) 0.034(2) Uani 0.698(3) 1 d D . P A 1
H3 H 0.058677 0.269155 0.399227 0.041 Uiso 0.698(3) 1 calc R U P A 1
C3A C 0.064(2) 0.3348(16) 0.3534(12) 0.028(5) Uani 0.302(3) 1 d D . P A 2
H3A H -0.009635 0.304575 0.361824 0.034 Uiso 0.302(3) 1 calc R U P A 2
C4 C 0.0420(10) 0.3643(6) 0.3233(6) 0.028(2) Uani 0.698(3) 1 d D . P A 1
H4 H -0.053598 0.362199 0.304105 0.034 Uiso 0.698(3) 1 calc R U P A 1
C4A C 0.045(2) 0.3910(14) 0.2933(12) 0.026(4) Uani 0.302(3) 1 d D . P A 2
H4A H -0.043938 0.402993 0.262263 0.032 Uiso 0.302(3) 1 calc R U P A 2
C5 C 0.1126(12) 0.4218(7) 0.2940(7) 0.033(2) Uani 0.698(3) 1 d D . P A 1
H5 H 0.066347 0.458966 0.254235 0.040 Uiso 0.698(3) 1 calc R U P A 1
C5A C 0.153(2) 0.4300(16) 0.2775(14) 0.027(5) Uani 0.302(3) 1 d D . P A 2
H5A H 0.138820 0.465781 0.233476 0.032 Uiso 0.302(3) 1 calc R U P A 2
C6 C 0.2523(12) 0.4254(11) 0.3229(10) 0.034(2) Uani 0.698(3) 1 d D . P A 1
H6 H 0.300781 0.464509 0.301444 0.041 Uiso 0.698(3) 1 calc R U P A 1
C6A C 0.282(3) 0.417(2) 0.3261(18) 0.028(5) Uani 0.302(3) 1 d D . P A 2
H6A H 0.355189 0.446953 0.316348 0.034 Uiso 0.302(3) 1 calc R U P A 2
C7 C 0.576(2) 0.2899(6) 0.3751(10) 0.028(2) Uani 0.698(3) 1 d D . P A 1
C7A C 0.558(4) 0.2810(12) 0.385(2) 0.021(4) Uani 0.302(3) 1 d D . P A 2
C8 C 0.547(2) 0.2086(6) 0.3896(12) 0.031(2) Uani 0.698(3) 1 d D . P A 1
H8 H 0.495508 0.197545 0.425889 0.037 Uiso 0.698(3) 1 calc R U P A 1
C8A C 0.569(4) 0.1954(12) 0.386(2) 0.029(5) Uani 0.302(3) 1 d D . P A 2
H8A H 0.531695 0.166140 0.421271 0.035 Uiso 0.302(3) 1 calc R U P A 2
C9 C 0.5908(14) 0.1434(7) 0.3522(8) 0.033(2) Uani 0.698(3) 1 d D . P A 1
H9 H 0.570545 0.088704 0.363873 0.039 Uiso 0.698(3) 1 calc R U P A 1
C9A C 0.629(3) 0.1495(15) 0.3381(15) 0.026(4) Uani 0.302(3) 1 d D . P A 2
H9A H 0.637108 0.091440 0.342529 0.031 Uiso 0.302(3) 1 calc R U P A 2
C10 C 0.6631(11) 0.1569(6) 0.2985(6) 0.028(2) Uani 0.698(3) 1 d D . P A 1
H10 H 0.693491 0.111949 0.273571 0.034 Uiso 0.698(3) 1 calc R U P A 1
C10A C 0.678(2) 0.1925(14) 0.2848(14) 0.021(4) Uani 0.302(3) 1 d D . P A 2
H10A H 0.719577 0.163596 0.250983 0.026 Uiso 0.302(3) 1 calc R U P A 2
C11 C 0.6910(12) 0.2359(7) 0.2815(7) 0.031(2) Uani 0.698(3) 1 d D . P A 1
H11 H 0.740892 0.245944 0.244426 0.037 Uiso 0.698(3) 1 calc R U P A 1
C11A C 0.667(3) 0.2764(15) 0.2790(13) 0.029(5) Uani 0.302(3) 1 d D . P A 2
H11A H 0.701391 0.304720 0.241552 0.035 Uiso 0.302(3) 1 calc R U P A 2
C12 C 0.6465(13) 0.3014(7) 0.3184(7) 0.033(2) Uani 0.698(3) 1 d D . P A 1
H12 H 0.664699 0.355836 0.304785 0.039 Uiso 0.698(3) 1 calc R U P A 1
C12A C 0.606(2) 0.3203(15) 0.3278(13) 0.026(4) Uani 0.302(3) 1 d D . P A 2
H12A H 0.597718 0.378233 0.322042 0.031 Uiso 0.302(3) 1 calc R U P A 2
C13 C 0.8760(8) 0.2971(4) 0.5215(5) 0.0426(19) Uani 1 1 d D . . . .
H13A H 0.886957 0.264003 0.569201 0.064 Uiso 1 1 calc R U . . .
H13B H 0.962957 0.301427 0.509132 0.064 Uiso 1 1 calc R U . . .
H13C H 0.809926 0.270917 0.477352 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9663(6) 0.4345(5) 0.6151(4) 0.048(2) Uani 1 1 d D . . . .
H14A H 0.963140 0.494275 0.620879 0.073 Uiso 1 1 calc R U . . .
H14B H 1.048159 0.419362 0.600299 0.073 Uiso 1 1 calc R U . . .
H14C H 0.967175 0.408149 0.665168 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8421(8) 0.4581(4) 0.4524(4) 0.0359(17) Uani 1 1 d D . . . .
H15A H 0.939914 0.463442 0.457726 0.043 Uiso 0.698(3) 1 calc R U P A 1
H15B H 0.800536 0.427678 0.403132 0.043 Uiso 0.698(3) 1 calc R U P A 1
H15C H 0.937713 0.456396 0.451503 0.043 Uiso 0.302(3) 1 calc R U P A 2
H15D H 0.784631 0.436095 0.402019 0.043 Uiso 0.302(3) 1 calc R U P A 2
C16 C 0.7783(13) 0.5440(5) 0.4480(11) 0.042(5) Uani 0.698(3) 1 d D . P A 1
H16A H 0.743173 0.560133 0.391943 0.050 Uiso 0.698(3) 1 calc R U P A 1
H16B H 0.848788 0.584046 0.473877 0.050 Uiso 0.698(3) 1 calc R U P A 1
C16A C 0.799(3) 0.5458(6) 0.467(4) 0.042(5) Uani 0.302(3) 1 d D . P A 2
H16C H 0.788898 0.578900 0.418999 0.050 Uiso 0.302(3) 1 calc R U P A 2
H16D H 0.871579 0.571161 0.509869 0.050 Uiso 0.302(3) 1 calc R U P A 2
C17 C 0.5012(10) 0.6024(7) 0.4242(6) 0.047(3) Uani 0.698(3) 1 d D . P A 1
H17A H 0.448298 0.563011 0.386055 0.070 Uiso 0.698(3) 1 calc R U P A 1
H17B H 0.539678 0.643917 0.396335 0.070 Uiso 0.698(3) 1 calc R U P A 1
H17C H 0.442685 0.629264 0.452105 0.070 Uiso 0.698(3) 1 calc R U P A 1
C17A C 0.528(3) 0.5689(15) 0.3966(7) 0.047(3) Uani 0.302(3) 1 d D . P A 2
H17D H 0.545213 0.528647 0.359227 0.070 Uiso 0.302(3) 1 calc R U P A 2
H17E H 0.545244 0.624285 0.380104 0.070 Uiso 0.302(3) 1 calc R U P A 2
H17F H 0.433166 0.564759 0.397518 0.070 Uiso 0.302(3) 1 calc R U P A 2
C18 C 0.6972(14) 0.6352(5) 0.5639(6) 0.053(4) Uani 0.698(3) 1 d D . P A 1
H18A H 0.625166 0.651481 0.587389 0.079 Uiso 0.698(3) 1 calc R U P A 1
H18B H 0.720092 0.681712 0.534671 0.079 Uiso 0.698(3) 1 calc R U P A 1
H18C H 0.777114 0.618737 0.605670 0.079 Uiso 0.698(3) 1 calc R U P A 1
C18A C 0.638(4) 0.6508(8) 0.5384(14) 0.053(4) Uani 0.302(3) 1 d D . P A 2
H18D H 0.727457 0.662981 0.573559 0.079 Uiso 0.302(3) 1 calc R U P A 2
H18E H 0.570703 0.652754 0.568298 0.079 Uiso 0.302(3) 1 calc R U P A 2
H18F H 0.615208 0.691656 0.495927 0.079 Uiso 0.302(3) 1 calc R U P A 2
C19 C 0.2680(6) 0.5081(5) 0.5136(4) 0.0404(19) Uani 1 1 d D . . . .
H19A H 0.237648 0.471137 0.468377 0.061 Uiso 1 1 calc R U . . .
H19B H 0.288502 0.562162 0.495335 0.061 Uiso 1 1 calc R U . . .
H19C H 0.196635 0.513631 0.540324 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4333(9) 0.5399(6) 0.6639(4) 0.057(3) Uani 1 1 d D . . . .
H20A H 0.511934 0.526601 0.707846 0.085 Uiso 1 1 calc R U . . .
H20B H 0.443043 0.595481 0.644928 0.085 Uiso 1 1 calc R U . . .
H20C H 0.351261 0.536883 0.681702 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3508(7) 0.3748(4) 0.6212(5) 0.044(2) Uani 1 1 d D . . . .
H21A H 0.283101 0.391906 0.648553 0.053 Uiso 0.698(3) 1 calc R U P A 1
H21B H 0.306784 0.337299 0.577512 0.053 Uiso 0.698(3) 1 calc R U P A 1
H21C H 0.299447 0.394169 0.657720 0.053 Uiso 0.302(3) 1 calc R U P A 2
H21D H 0.285861 0.347461 0.576371 0.053 Uiso 0.302(3) 1 calc R U P A 2
C22 C 0.4708(9) 0.3319(8) 0.6791(6) 0.039(4) Uani 0.698(3) 1 d D . P A 1
H22A H 0.442272 0.277534 0.693796 0.046 Uiso 0.698(3) 1 calc R U P A 1
H22B H 0.502027 0.365199 0.727680 0.046 Uiso 0.698(3) 1 calc R U P A 1
C22A C 0.454(2) 0.310(2) 0.665(2) 0.039(4) Uani 0.302(3) 1 d D . P A 2
H22C H 0.415372 0.254664 0.652640 0.046 Uiso 0.302(3) 1 calc R U P A 2
H22D H 0.474871 0.319235 0.722164 0.046 Uiso 0.302(3) 1 calc R U P A 2
C23 C 0.5722(12) 0.2158(4) 0.5896(6) 0.042(3) Uani 0.698(3) 1 d D . P A 1
H23A H 0.482017 0.215809 0.552323 0.064 Uiso 0.698(3) 1 calc R U P A 1
H23B H 0.575123 0.175987 0.631638 0.064 Uiso 0.698(3) 1 calc R U P A 1
H23C H 0.639226 0.200804 0.561819 0.064 Uiso 0.698(3) 1 calc R U P A 1
C23A C 0.722(3) 0.3305(14) 0.7339(8) 0.047(3) Uani 0.302(3) 1 d D . P A 2
H23D H 0.706852 0.284561 0.766406 0.070 Uiso 0.302(3) 1 calc R U P A 2
H23E H 0.701151 0.382285 0.756460 0.070 Uiso 0.302(3) 1 calc R U P A 2
H23F H 0.816225 0.330764 0.732533 0.070 Uiso 0.302(3) 1 calc R U P A 2
C24 C 0.7546(10) 0.2928(7) 0.7161(6) 0.047(3) Uani 0.698(3) 1 d D . P A 1
H24A H 0.826375 0.268777 0.696500 0.070 Uiso 0.698(3) 1 calc R U P A 1
H24B H 0.726070 0.253096 0.750088 0.070 Uiso 0.698(3) 1 calc R U P A 1
H24C H 0.788301 0.342571 0.746387 0.070 Uiso 0.698(3) 1 calc R U P A 1
C24A C 0.645(3) 0.2098(6) 0.6188(13) 0.042(3) Uani 0.302(3) 1 d D . P A 2
H24D H 0.624844 0.177208 0.660792 0.064 Uiso 0.302(3) 1 calc R U P A 2
H24E H 0.740587 0.203025 0.620673 0.064 Uiso 0.302(3) 1 calc R U P A 2
H24F H 0.588636 0.191202 0.567503 0.064 Uiso 0.302(3) 1 calc R U P A 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
Mn1 P1 2.235(2) . ?
Mn1 P2 2.249(2) . ?
Mn1 P3 2.255(2) . ?
Mn1 P4 2.250(2) . ?
Mn1 Si1 2.457(3) . ?
Mn1 Si1A 2.470(6) . ?
Mn1 N1 1.818(7) . ?
P1 C13 1.836(5) . ?
P1 C14 1.843(5) . ?
P1 C15 1.855(5) . ?
P2 C16 1.855(6) . ?
P2 C16A 1.854(7) . ?
P2 C17 1.847(5) . ?
P2 C17A 1.842(6) . ?
P2 C18 1.851(6) . ?
P2 C18A 1.836(6) . ?
P3 C19 1.844(5) . ?
P3 C20 1.848(5) . ?
P3 C21 1.853(5) . ?
P4 C22 1.853(6) . ?
P4 C22A 1.854(7) . ?
P4 C23 1.842(6) . ?
P4 C23A 1.847(6) . ?
P4 C24 1.831(5) . ?
P4 C24A 1.844(6) . ?
Si1 H1 1.38(9) . ?
Si1 C1 1.931(7) . ?
Si1 C7 1.933(7) . ?
Si1A C1A 1.931(8) . ?
Si1A C7A 1.931(8) . ?
N1 N2 1.139(9) . ?
C1 C2 1.400(7) . ?
C1 C6 1.400(7) . ?
C1A C2A 1.400(8) . ?
C1A C6A 1.399(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(9) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.391(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.372(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.372(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(9) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(9) . ?
C6 H6 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.398(7) . ?
C7 C12 1.401(7) . ?
C7A C8A 1.398(8) . ?
C7A C12A 1.399(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.391(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.372(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.372(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.391(9) . ?
C12 H12 0.9500 . ?
C12A H12A 0.9500 . ?
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 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.537(9) . ?
C15 C16A 1.537(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 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 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.538(9) . ?
C21 C22A 1.538(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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
P1 Mn1 P2 83.70(8) . . ?
P1 Mn1 P3 178.55(9) . . ?
P1 Mn1 P4 95.38(8) . . ?
P1 Mn1 Si1 85.83(9) . . ?
P1 Mn1 Si1A 95.94(14) . . ?
P2 Mn1 P3 95.40(8) . . ?
P2 Mn1 P4 175.10(10) . . ?
P2 Mn1 Si1 81.55(9) . . ?
P2 Mn1 Si1A 106.99(15) . . ?
P3 Mn1 Si1 95.18(9) . . ?
P3 Mn1 Si1A 85.41(15) . . ?
P4 Mn1 P3 85.42(8) . . ?
P4 Mn1 Si1 103.20(10) . . ?
P4 Mn1 Si1A 77.88(15) . . ?
N1 Mn1 P1 90.6(2) . . ?
N1 Mn1 P2 89.1(2) . . ?
N1 Mn1 P3 88.2(2) . . ?
N1 Mn1 P4 86.1(2) . . ?
N1 Mn1 Si1 170.3(2) . . ?
N1 Mn1 Si1A 163.2(2) . . ?
C13 P1 Mn1 126.4(3) . . ?
C13 P1 C14 98.4(3) . . ?
C13 P1 C15 102.1(3) . . ?
C14 P1 Mn1 115.0(3) . . ?
C14 P1 C15 99.8(4) . . ?
C15 P1 Mn1 111.3(2) . . ?
C16 P2 Mn1 112.8(3) . . ?
C16A P2 Mn1 109.3(9) . . ?
C17 P2 Mn1 126.1(4) . . ?
C17 P2 C16 104.6(7) . . ?
C17 P2 C18 97.3(4) . . ?
C17A P2 Mn1 120.8(9) . . ?
C17A P2 C16A 97(2) . . ?
C18 P2 Mn1 112.5(4) . . ?
C18 P2 C16 99.7(7) . . ?
C18A P2 Mn1 123.7(10) . . ?
C18A P2 C16A 103.5(15) . . ?
C18A P2 C17A 98.5(4) . . ?
C19 P3 Mn1 128.5(2) . . ?
C19 P3 C20 97.5(3) . . ?
C19 P3 C21 101.1(4) . . ?
C20 P3 Mn1 115.5(3) . . ?
C20 P3 C21 101.1(4) . . ?
C21 P3 Mn1 109.3(3) . . ?
C22 P4 Mn1 108.4(3) . . ?
C22A P4 Mn1 114.0(5) . . ?
C23 P4 Mn1 122.8(4) . . ?
C23 P4 C22 100.4(6) . . ?
C23A P4 Mn1 111.2(8) . . ?
C23A P4 C22A 94.3(16) . . ?
C24 P4 Mn1 120.1(4) . . ?
C24 P4 C22 103.1(5) . . ?
C24 P4 C23 98.8(4) . . ?
C24A P4 Mn1 131.9(9) . . ?
C24A P4 C22A 100.6(16) . . ?
C24A P4 C23A 97.7(4) . . ?
Mn1 Si1 H1 109(4) . . ?
C1 Si1 Mn1 121.0(8) . . ?
C1 Si1 H1 104(4) . . ?
C1 Si1 C7 100.2(10) . . ?
C7 Si1 Mn1 125.6(7) . . ?
C7 Si1 H1 92(4) . . ?
C1A Si1A Mn1 124.8(17) . . ?
C1A Si1A C7A 97(2) . . ?
C7A Si1A Mn1 121.4(13) . . ?
N2 N1 Mn1 179.5(8) . . ?
C2 C1 Si1 123.1(7) . . ?
C2 C1 C6 116.8(9) . . ?
C6 C1 Si1 120.1(8) . . ?
C2A C1A Si1A 118.0(15) . . ?
C6A C1A Si1A 127.1(17) . . ?
C6A C1A C2A 114.8(16) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(9) . . ?
C3 C2 H2 119.4 . . ?
C1A C2A H2A 118.0 . . ?
C3A C2A C1A 124.0(18) . . ?
C3A C2A H2A 118.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 H3 120.1 . . ?
C2A C3A H3A 121.0 . . ?
C4A C3A C2A 118(2) . . ?
C4A C3A H3A 121.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H4 119.7 . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A C3A 121(2) . . ?
C5A C4A H4A 119.6 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(11) . . ?
C6 C5 H5 120.2 . . ?
C4A C5A H5A 120.1 . . ?
C4A C5A C6A 120(2) . . ?
C6A C5A H5A 120.1 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.8(10) . . ?
C5 C6 H6 119.1 . . ?
C1A C6A H6A 118.9 . . ?
C5A C6A C1A 122(2) . . ?
C5A C6A H6A 118.9 . . ?
C8 C7 Si1 123.9(8) . . ?
C8 C7 C12 116.0(8) . . ?
C12 C7 Si1 120.1(7) . . ?
C8A C7A Si1A 120.1(15) . . ?
C8A C7A C12A 114.6(15) . . ?
C12A C7A Si1A 125.3(14) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(11) . . ?
C9 C8 H8 119.3 . . ?
C7A C8A H8A 117.2 . . ?
C9A C8A C7A 126(2) . . ?
C9A C8A H8A 117.2 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(12) . . ?
C10 C9 H9 119.5 . . ?
C8A C9A H9A 121.8 . . ?
C10A C9A C8A 116(2) . . ?
C10A C9A H9A 121.8 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(10) . . ?
C11 C10 H10 120.4 . . ?
C9A C10A H10A 119.3 . . ?
C9A C10A C11A 121(2) . . ?
C11A C10A H10A 119.3 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(9) . . ?
C12 C11 H11 119.9 . . ?
C10A C11A H11A 119.8 . . ?
C10A C11A C12A 120(2) . . ?
C12A C11A H11A 119.8 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.2(8) . . ?
C11 C12 H12 118.9 . . ?
C7A C12A H12A 119.3 . . ?
C11A C12A C7A 121.4(18) . . ?
C11A C12A H12A 119.3 . . ?
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 . . ?
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 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P1 C15 H15C 111.2 . . ?
P1 C15 H15D 111.2 . . ?
H15A C15 H15B 108.1 . . ?
H15C C15 H15D 109.1 . . ?
C16 C15 P1 110.5(6) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16A C15 P1 102.8(17) . . ?
C16A C15 H15C 111.2 . . ?
C16A C15 H15D 111.2 . . ?
P2 C16 H16A 109.1 . . ?
P2 C16 H16B 109.1 . . ?
C15 C16 P2 112.5(5) . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
P2 C16A H16C 109.1 . . ?
P2 C16A H16D 109.1 . . ?
C15 C16A P2 112.5(6) . . ?
C15 C16A H16C 109.1 . . ?
C15 C16A H16D 109.1 . . ?
H16C C16A H16D 107.8 . . ?
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 . . ?
P2 C17A H17D 109.5 . . ?
P2 C17A H17E 109.5 . . ?
P2 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
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 . . ?
P2 C18A H18D 109.5 . . ?
P2 C18A H18E 109.5 . . ?
P2 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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 . . ?
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 C21 H21A 110.5 . . ?
P3 C21 H21B 110.5 . . ?
P3 C21 H21C 108.3 . . ?
P3 C21 H21D 108.3 . . ?
H21A C21 H21B 108.7 . . ?
H21C C21 H21D 107.4 . . ?
C22 C21 P3 106.3(6) . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C22A C21 P3 116.0(9) . . ?
C22A C21 H21C 108.3 . . ?
C22A C21 H21D 108.3 . . ?
P4 C22 H22A 109.7 . . ?
P4 C22 H22B 109.7 . . ?
C21 C22 P4 109.8(5) . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
P4 C22A H22C 109.7 . . ?
P4 C22A H22D 109.7 . . ?
C21 C22A P4 109.7(6) . . ?
C21 C22A H22C 109.7 . . ?
C21 C22A H22D 109.7 . . ?
H22C C22A H22D 108.2 . . ?
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 . . ?
P4 C23A H23D 109.5 . . ?
P4 C23A H23E 109.5 . . ?
P4 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
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 . . ?
P4 C24A H24D 109.5 . . ?
P4 C24A H24E 109.5 . . ?
P4 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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
Mn1 P1 C15 C16 34.2(9) . . . . ?
Mn1 P1 C15 C16A 45.4(18) . . . . ?
Mn1 P2 C16 C15 7.0(13) . . . . ?
Mn1 P2 C16A C15 30(4) . . . . ?
Mn1 P3 C21 C22 40.8(7) . . . . ?
Mn1 P3 C21 C22A 27(2) . . . . ?
Mn1 P4 C22 C21 37.7(10) . . . . ?
Mn1 P4 C22A C21 10(3) . . . . ?
P1 C15 C16 P2 -25.1(13) . . . . ?
P1 C15 C16A P2 -46(4) . . . . ?
P3 C21 C22 P4 -48.9(10) . . . . ?
P3 C21 C22A P4 -23(3) . . . . ?
Si1 C1 C2 C3 177.8(14) . . . . ?
Si1 C1 C6 C5 -177.3(15) . . . . ?
Si1 C7 C8 C9 179.5(16) . . . . ?
Si1 C7 C12 C11 180.0(11) . . . . ?
Si1A C1A C2A C3A -178(3) . . . . ?
Si1A C1A C6A C5A 179(4) . . . . ?
Si1A C7A C8A C9A -175(3) . . . . ?
Si1A C7A C12A C11A 176(3) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1A C2A C3A C4A -5(5) . . . . ?
C2 C1 C6 C5 3(3) . . . . ?
C2 C3 C4 C5 1.3(19) . . . . ?
C2A C1A C6A C5A -4(7) . . . . ?
C2A C3A C4A C5A 5(4) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3A C4A C5A C6A -4(4) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
C4A C5A C6A C1A 4(6) . . . . ?
C6 C1 C2 C3 -3(3) . . . . ?
C6A C1A C2A C3A 4(7) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C7A C8A C9A C10A -2(6) . . . . ?
C8 C7 C12 C11 -3(3) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C8A C7A C12A C11A -3(6) . . . . ?
C8A C9A C10A C11A 0(5) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C9A C10A C11A C12A 0(4) . . . . ?
C10 C11 C12 C7 2(2) . . . . ?
C10A C11A C12A C7A 2(5) . . . . ?
C12 C7 C8 C9 3(3) . . . . ?
C12A C7A C8A C9A 4(7) . . . . ?
C13 P1 C15 C16 171.5(8) . . . . ?
C13 P1 C15 C16A -177.3(18) . . . . ?
C14 P1 C15 C16 -87.6(9) . . . . ?
C14 P1 C15 C16A -76.4(18) . . . . ?
C17 P2 C16 C15 -133.2(11) . . . . ?
C17A P2 C16A C15 -96(3) . . . . ?
C18 P2 C16 C15 126.5(11) . . . . ?
C18A P2 C16A C15 163(3) . . . . ?
C19 P3 C21 C22 178.6(6) . . . . ?
C19 P3 C21 C22A 164(2) . . . . ?
C20 P3 C21 C22 -81.4(7) . . . . ?
C20 P3 C21 C22A -96(2) . . . . ?
C23 P4 C22 C21 -92.3(9) . . . . ?
C23A P4 C22A C21 126(3) . . . . ?
C24 P4 C22 C21 166.0(9) . . . . ?
C24A P4 C22A C21 -136(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT987_MnSiHPh2_N2_trans   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The data, which results in a non-zero though very small flack
parameter of 0.046(14), does display evidence of potential minor merohedral
twinning, but attempts to model this resulted in BASF values within three
standard deviations of zero so no twin law was applied.
;
# 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_MnGeHPh2_N2_trans
_database_code_depnum_ccdc_archive 'CCDC 2447500'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H43 Ge Mn N2 P4'
_chemical_formula_sum            'C24 H43 Ge Mn N2 P4'
_chemical_formula_weight         611.01
_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'
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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.333(2)
_cell_length_b                   16.308(3)
_cell_length_c                   17.760(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.80(3)
_cell_angle_gamma                90
_cell_volume                     2879.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    488
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
 'X-SHAPE version 2.05 and X-RED32 version 1.10,
STOE & Cie GmbH: Darmstadt, Germany, 2004.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 2 0.1369
-1 -7 3 0.0530
6 -7 -15 0.1934
2 7 -6 0.1079
-3 15 8 0.2092
7 -11 -18 0.1817
-8 7 20 0.1368
-4 -2 -19 0.1499
-13 9 12 0.2162
3 -5 17 0.1725
20 -19 -5 0.2988
-1 0 10 0.1460

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1929
_diffrn_reflns_av_unetI/netI     0.2176
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9837
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 204 frames, detector distance = 115 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                2199
_reflns_number_total             5401
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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         0.841
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.08(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     710
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      0.822
_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)+(0.1080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ge1-C1 \\sim Ge1-C7 \\sim Ge1A-C7A \\sim Ge1A-C1A
 with sigma of 0.02
 Mn1-Ge1A \\sim Mn1-Ge1
 with sigma of 0.005
 C7A-C8A \\sim C8A-C9A \\sim C9A-C10A \\sim C10A-C11A \\sim C11A-C12A \\sim
C12A-C7A \\sim C7-C8 \\sim C8-
 C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim C12-C7 \\sim C1-C2 \\sim
C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-
 C6 \\sim C6-C1 \\sim C1A-C2A \\sim C2A-C3A \\sim C3A-C4A \\sim C4A-C5A \\sim
C5A-C6A \\sim C6A-C1A
 with sigma of 0.005
 C7-C10 \\sim C8-C11 \\sim C9-C12 \\sim C7A-C10A \\sim C8A-C11A \\sim C9A-C12A
\\sim C1-C4 \\sim C2-C5 
 C3-C6 \\sim C1A-C4A \\sim C2A-C5A \\sim C3A-C6A
 with sigma of 0.005
3. Restrained planarity
 C7A, C8A, C9A, C10A, C11A, C12A
 with sigma of 0.1
 C7, C8, C9, C10, C11, C12
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A, C6A
 with sigma of 0.1
 C1, C2, C3, C4, C5, C6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(Ge1A) = Uanis(Ge1)
Uanis(C7A) = Uanis(C7)
Uanis(C8A) = Uanis(C8)
Uanis(C9A) = Uanis(C9)
Uanis(C10A) = Uanis(C10)
Uanis(C11A) = Uanis(C11)
Uanis(C12A) = Uanis(C12)
Uanis(C1) = Uanis(C1A)
Uanis(C2A) = Uanis(C2)
Uanis(C3A) = Uanis(C3)
Uanis(C4A) = Uanis(C4)
Uanis(C5A) = Uanis(C5)
Uanis(C6A) = Uanis(C6)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Ge1A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(Ge1)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C21(H21A,H21B), C22(H22A,H22B)
7.b 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), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
  C10A(H10A), C11A(H11A), C12A(H12A)
7.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.6191(7) 0.4332(2) 0.5596(5) 0.0505(8) Uani 1 1 d D . . . .
P1 P 0.6099(9) 0.3215(4) 0.6321(6) 0.0675(17) Uani 1 1 d . . . . .
P2 P 0.4216(9) 0.4671(4) 0.5824(6) 0.0615(15) Uani 1 1 d . . . . .
P3 P 0.6389(9) 0.5499(4) 0.4952(6) 0.0662(17) Uani 1 1 d . . . . .
P4 P 0.8164(9) 0.4014(4) 0.5365(5) 0.0578(15) Uani 1 1 d . . . . .
N1 N 0.7047(19) 0.4840(13) 0.6489(12) 0.075(6) Uani 1 1 d . . . . .
N2 N 0.759(2) 0.5134(14) 0.7072(13) 0.093(7) Uani 1 1 d . . . . .
C13 C 0.746(3) 0.303(2) 0.7192(19) 0.158(17) Uani 1 1 d . . . . .
H13A H 0.755583 0.350129 0.754278 0.238 Uiso 1 1 calc R U . . .
H13B H 0.829458 0.294107 0.704643 0.238 Uiso 1 1 calc R U . . .
H13C H 0.725177 0.253843 0.745950 0.238 Uiso 1 1 calc R U . . .
C14 C 0.591(4) 0.2160(18) 0.594(2) 0.135(12) Uani 1 1 d . . . . .
H14A H 0.571374 0.179135 0.632799 0.203 Uiso 1 1 calc R U . . .
H14B H 0.674190 0.198791 0.582153 0.203 Uiso 1 1 calc R U . . .
H14C H 0.516516 0.213995 0.545676 0.203 Uiso 1 1 calc R U . . .
C15 C 0.466(2) 0.3258(18) 0.6718(14) 0.085(7) Uani 1 1 d . . . . .
H15A H 0.432647 0.269571 0.676446 0.101 Uiso 1 1 calc R U . . .
H15B H 0.492885 0.350327 0.724797 0.101 Uiso 1 1 calc R U . . .
C16 C 0.352(2) 0.3771(16) 0.6190(13) 0.072(6) Uani 1 1 d . . . . .
H16A H 0.289371 0.394818 0.648969 0.086 Uiso 1 1 calc R U . . .
H16B H 0.301796 0.343273 0.574399 0.086 Uiso 1 1 calc R U . . .
C17 C 0.430(3) 0.5407(19) 0.6597(16) 0.095(8) Uani 1 1 d . . . . .
H17A H 0.462298 0.593328 0.645294 0.142 Uiso 1 1 calc R U . . .
H17B H 0.491852 0.520733 0.708303 0.142 Uiso 1 1 calc R U . . .
H17C H 0.340208 0.547916 0.667287 0.142 Uiso 1 1 calc R U . . .
C18 C 0.278(2) 0.5092(15) 0.5141(14) 0.074(7) Uani 1 1 d . . . . .
H18A H 0.200150 0.506114 0.535803 0.110 Uiso 1 1 calc R U . . .
H18B H 0.258534 0.477952 0.465163 0.110 Uiso 1 1 calc R U . . .
H18C H 0.295123 0.566558 0.503821 0.110 Uiso 1 1 calc R U . . .
C19 C 0.678(4) 0.6418(15) 0.5565(19) 0.113(10) Uani 1 1 d . . . . .
H19A H 0.692147 0.688259 0.524732 0.170 Uiso 1 1 calc R U . . .
H19B H 0.759571 0.632303 0.599089 0.170 Uiso 1 1 calc R U . . .
H19C H 0.602772 0.653940 0.578564 0.170 Uiso 1 1 calc R U . . .
C20 C 0.508(4) 0.596(2) 0.420(2) 0.141(13) Uani 1 1 d . . . . .
H20A H 0.543179 0.644269 0.399478 0.212 Uiso 1 1 calc R U . . .
H20B H 0.434380 0.612675 0.441971 0.212 Uiso 1 1 calc R U . . .
H20C H 0.474143 0.556387 0.377897 0.212 Uiso 1 1 calc R U . . .
C21 C 0.786(3) 0.5450(14) 0.4532(16) 0.074(6) Uani 1 1 d . . . . .
H21A H 0.759023 0.567496 0.399428 0.088 Uiso 1 1 calc R U . . .
H21B H 0.858880 0.579991 0.484892 0.088 Uiso 1 1 calc R U . . .
C22 C 0.839(2) 0.4599(14) 0.4507(13) 0.062(5) Uani 1 1 d . . . . .
H22A H 0.935374 0.461955 0.452374 0.074 Uiso 1 1 calc R U . . .
H22B H 0.789562 0.432455 0.401508 0.074 Uiso 1 1 calc R U . . .
C23 C 0.966(2) 0.4351(17) 0.6112(14) 0.081(7) Uani 1 1 d . . . . .
H23A H 0.958611 0.493929 0.620792 0.122 Uiso 1 1 calc R U . . .
H23B H 1.045818 0.424897 0.593163 0.122 Uiso 1 1 calc R U . . .
H23C H 0.972781 0.404717 0.659721 0.122 Uiso 1 1 calc R U . . .
C24 C 0.875(2) 0.3009(14) 0.5196(13) 0.074(6) Uani 1 1 d . . . . .
H24A H 0.894929 0.269034 0.568174 0.112 Uiso 1 1 calc R U . . .
H24B H 0.957365 0.306078 0.502299 0.112 Uiso 1 1 calc R U . . .
H24C H 0.805941 0.272831 0.479074 0.112 Uiso 1 1 calc R U . . .
Ge1 Ge 0.5143(7) 0.38302(19) 0.4227(5) 0.0460(7) Uani 0.679(4) 1 d D . P A 1
C1 C 0.3128(16) 0.3712(18) 0.3757(16) 0.042(5) Uani 0.679(4) 1 d D . P A 1
C2 C 0.2413(19) 0.4242(17) 0.3184(16) 0.058(6) Uani 0.679(4) 1 d D . P A 1
H2 H 0.289633 0.464489 0.298474 0.069 Uiso 0.679(4) 1 calc R U P A 1
C3 C 0.103(2) 0.4212(16) 0.2888(17) 0.057(7) Uani 0.679(4) 1 d D . P A 1
H3 H 0.055940 0.458055 0.249225 0.068 Uiso 0.679(4) 1 calc R U P A 1
C4 C 0.0357(16) 0.3620(16) 0.3196(16) 0.055(7) Uani 0.679(4) 1 d D . P A 1
H4 H -0.059719 0.360306 0.301925 0.066 Uiso 0.679(4) 1 calc R U P A 1
C5 C 0.101(2) 0.3051(18) 0.3748(17) 0.066(8) Uani 0.679(4) 1 d D . P A 1
H5 H 0.053444 0.262502 0.392166 0.079 Uiso 0.679(4) 1 calc R U P A 1
C6 C 0.2391(19) 0.3135(18) 0.4036(17) 0.055(7) Uani 0.679(4) 1 d D . P A 1
H6 H 0.285450 0.277849 0.444370 0.066 Uiso 0.679(4) 1 calc R U P A 1
C7 C 0.575(4) 0.2858(13) 0.3698(19) 0.052(5) Uani 0.679(4) 1 d D . P A 1
C8 C 0.544(3) 0.2053(14) 0.3824(17) 0.055(7) Uani 0.679(4) 1 d D . P A 1
H8 H 0.490131 0.195737 0.417364 0.067 Uiso 0.679(4) 1 calc R U P A 1
C9 C 0.585(2) 0.1377(14) 0.3476(16) 0.056(7) Uani 0.679(4) 1 d D . P A 1
H9 H 0.559607 0.083347 0.356758 0.068 Uiso 0.679(4) 1 calc R U P A 1
C10 C 0.665(3) 0.1548(12) 0.2985(16) 0.059(7) Uani 0.679(4) 1 d D . P A 1
H10 H 0.700084 0.109788 0.276401 0.071 Uiso 0.679(4) 1 calc R U P A 1
C11 C 0.697(3) 0.2331(14) 0.2793(15) 0.055(6) Uani 0.679(4) 1 d D . P A 1
H11 H 0.749810 0.242661 0.243830 0.065 Uiso 0.679(4) 1 calc R U P A 1
C12 C 0.648(3) 0.2965(14) 0.3154(17) 0.058(7) Uani 0.679(4) 1 d D . P A 1
H12 H 0.664892 0.351031 0.302063 0.070 Uiso 0.679(4) 1 calc R U P A 1
Ge1A Ge 0.4816(8) 0.3352(4) 0.4578(5) 0.0460(7) Uani 0.321(4) 1 d D . P A 2
C1A C 0.294(3) 0.363(4) 0.391(3) 0.042(5) Uani 0.321(4) 1 d D . P A 2
C2A C 0.282(4) 0.415(4) 0.328(3) 0.058(6) Uani 0.321(4) 1 d D . P A 2
H2A H 0.357443 0.442444 0.319363 0.069 Uiso 0.321(4) 1 calc R U P A 2
C3A C 0.154(4) 0.426(4) 0.278(3) 0.057(7) Uani 0.321(4) 1 d D . P A 2
H3A H 0.143143 0.461423 0.234411 0.068 Uiso 0.321(4) 1 calc R U P A 2
C4A C 0.041(3) 0.388(4) 0.290(3) 0.055(7) Uani 0.321(4) 1 d D . P A 2
H4A H -0.045900 0.396908 0.255253 0.066 Uiso 0.321(4) 1 calc R U P A 2
C5A C 0.060(4) 0.336(4) 0.353(3) 0.066(8) Uani 0.321(4) 1 d D . P A 2
H5A H -0.016021 0.310199 0.363304 0.079 Uiso 0.321(4) 1 calc R U P A 2
C6A C 0.186(4) 0.319(4) 0.403(3) 0.055(7) Uani 0.321(4) 1 d D . P A 2
H6A H 0.198155 0.279473 0.443562 0.066 Uiso 0.321(4) 1 calc R U P A 2
C7A C 0.566(7) 0.281(3) 0.381(3) 0.052(5) Uani 0.321(4) 1 d D . P A 2
C8A C 0.579(6) 0.197(3) 0.389(3) 0.055(7) Uani 0.321(4) 1 d D . P A 2
H8A H 0.549901 0.170372 0.429372 0.067 Uiso 0.321(4) 1 calc R U P A 2
C9A C 0.633(6) 0.149(3) 0.340(3) 0.056(7) Uani 0.321(4) 1 d D . P A 2
H9A H 0.639995 0.091447 0.346206 0.068 Uiso 0.321(4) 1 calc R U P A 2
C10A C 0.676(6) 0.190(3) 0.283(3) 0.059(7) Uani 0.321(4) 1 d D . P A 2
H10A H 0.714594 0.158276 0.249478 0.071 Uiso 0.321(4) 1 calc R U P A 2
C11A C 0.666(5) 0.274(3) 0.273(3) 0.055(6) Uani 0.321(4) 1 d D . P A 2
H11A H 0.698878 0.300494 0.234231 0.065 Uiso 0.321(4) 1 calc R U P A 2
C12A C 0.604(6) 0.317(3) 0.321(3) 0.058(7) Uani 0.321(4) 1 d D . P A 2
H12A H 0.588606 0.374339 0.311184 0.070 Uiso 0.321(4) 1 calc R U P A 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
Mn1 P1 2.247(7) . ?
Mn1 P2 2.255(6) . ?
Mn1 P3 2.259(7) . ?
Mn1 P4 2.247(6) . ?
Mn1 N1 1.795(19) . ?
Mn1 Ge1 2.514(4) . ?
Mn1 Ge1A 2.537(6) . ?
P1 C13 1.81(2) . ?
P1 C14 1.84(3) . ?
P1 C15 1.82(2) . ?
P2 C16 1.83(3) . ?
P2 C17 1.81(2) . ?
P2 C18 1.78(2) . ?
P3 C19 1.83(3) . ?
P3 C20 1.79(3) . ?
P3 C21 1.87(2) . ?
P4 C22 1.86(2) . ?
P4 C23 1.82(2) . ?
P4 C24 1.80(2) . ?
N1 N2 1.14(2) . ?
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 1.53(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 . ?
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 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.50(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Ge1 C1 2.030(15) . ?
Ge1 C7 2.027(17) . ?
C1 C2 1.385(8) . ?
C1 C6 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(8) . ?
C7 C12 1.387(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(8) . ?
C12 H12 0.9500 . ?
Ge1A C1A 2.03(2) . ?
Ge1A C7A 2.00(2) . ?
C1A C2A 1.385(8) . ?
C1A C6A 1.385(8) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.386(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(8) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.385(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.385(8) . ?
C7A C12A 1.385(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.385(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.385(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.385(8) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.385(8) . ?
C12A H12A 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
P1 Mn1 P2 85.1(2) . . ?
P1 Mn1 P3 175.5(3) . . ?
P1 Mn1 P4 95.7(2) . . ?
P1 Mn1 Ge1 102.5(2) . . ?
P1 Mn1 Ge1A 78.2(3) . . ?
P2 Mn1 P3 95.5(2) . . ?
P2 Mn1 Ge1 94.64(19) . . ?
P2 Mn1 Ge1A 85.6(2) . . ?
P3 Mn1 Ge1 81.9(2) . . ?
P3 Mn1 Ge1A 106.3(2) . . ?
P4 Mn1 P2 179.1(3) . . ?
P4 Mn1 P3 83.7(2) . . ?
P4 Mn1 Ge1 85.51(18) . . ?
P4 Mn1 Ge1A 94.9(2) . . ?
N1 Mn1 P1 87.5(7) . . ?
N1 Mn1 P2 88.9(6) . . ?
N1 Mn1 P3 88.1(7) . . ?
N1 Mn1 P4 90.8(6) . . ?
N1 Mn1 Ge1 169.7(7) . . ?
N1 Mn1 Ge1A 165.0(7) . . ?
C13 P1 Mn1 118.9(10) . . ?
C13 P1 C14 98.0(18) . . ?
C13 P1 C15 101.6(14) . . ?
C14 P1 Mn1 124.2(10) . . ?
C15 P1 Mn1 111.0(9) . . ?
C15 P1 C14 99.4(15) . . ?
C16 P2 Mn1 109.1(7) . . ?
C17 P2 Mn1 116.1(8) . . ?
C17 P2 C16 101.9(13) . . ?
C18 P2 Mn1 126.9(8) . . ?
C18 P2 C16 102.5(11) . . ?
C18 P2 C17 96.9(12) . . ?
C19 P3 Mn1 115.1(9) . . ?
C19 P3 C21 101.7(12) . . ?
C20 P3 Mn1 125.3(11) . . ?
C20 P3 C19 95.7(18) . . ?
C20 P3 C21 104.7(16) . . ?
C21 P3 Mn1 111.2(8) . . ?
C22 P4 Mn1 110.6(7) . . ?
C23 P4 Mn1 115.3(8) . . ?
C23 P4 C22 99.9(11) . . ?
C24 P4 Mn1 127.2(8) . . ?
C24 P4 C22 101.9(10) . . ?
C24 P4 C23 97.9(11) . . ?
N2 N1 Mn1 177(2) . . ?
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 . . ?
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 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 P1 110.7(16) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
P2 C16 H16A 109.6 . . ?
P2 C16 H16B 109.6 . . ?
C15 C16 P2 110.4(17) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
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 . . ?
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 . . ?
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 . . ?
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 C21 H21A 108.9 . . ?
P3 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 P3 113.3(15) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
P4 C22 H22A 109.9 . . ?
P4 C22 H22B 109.9 . . ?
C21 C22 P4 108.8(15) . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
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 . . ?
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 . . ?
C1 Ge1 Mn1 123.5(9) . . ?
C7 Ge1 Mn1 126.6(11) . . ?
C7 Ge1 C1 98.5(15) . . ?
C2 C1 Ge1 121.7(14) . . ?
C2 C1 C6 116.8(17) . . ?
C6 C1 Ge1 121.3(13) . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.2(17) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.8(17) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(17) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 121.6 . . ?
C6 C5 C4 116.8(17) . . ?
C6 C5 H5 121.6 . . ?
C1 C6 H6 118.4 . . ?
C5 C6 C1 123.1(17) . . ?
C5 C6 H6 118.4 . . ?
C8 C7 Ge1 123.4(16) . . ?
C8 C7 C12 115.3(18) . . ?
C12 C7 Ge1 121.3(15) . . ?
C7 C8 H8 117.7 . . ?
C7 C8 C9 124.6(18) . . ?
C9 C8 H8 117.7 . . ?
C8 C9 H9 122.3 . . ?
C10 C9 C8 115.4(18) . . ?
C10 C9 H9 122.3 . . ?
C9 C10 H10 117.8 . . ?
C9 C10 C11 124.5(18) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 H11 122.3 . . ?
C10 C11 C12 115.4(18) . . ?
C12 C11 H11 122.3 . . ?
C7 C12 H12 117.7 . . ?
C11 C12 C7 124.6(18) . . ?
C11 C12 H12 117.7 . . ?
C1A Ge1A Mn1 123(2) . . ?
C7A Ge1A Mn1 120(2) . . ?
C7A Ge1A C1A 103(3) . . ?
C2A C1A Ge1A 118(3) . . ?
C6A C1A Ge1A 118(3) . . ?
C6A C1A C2A 123(3) . . ?
C1A C2A H2A 121.4 . . ?
C1A C2A C3A 117(3) . . ?
C3A C2A H2A 121.4 . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A C2A 123(3) . . ?
C4A C3A H3A 118.6 . . ?
C3A C4A H4A 121.4 . . ?
C3A C4A C5A 117(3) . . ?
C5A C4A H4A 121.4 . . ?
C4A C5A H5A 118.6 . . ?
C6A C5A C4A 123(3) . . ?
C6A C5A H5A 118.6 . . ?
C1A C6A C5A 117(3) . . ?
C1A C6A H6A 121.5 . . ?
C5A C6A H6A 121.5 . . ?
C8A C7A Ge1A 115(3) . . ?
C8A C7A C12A 117(3) . . ?
C12A C7A Ge1A 128(3) . . ?
C7A C8A H8A 118.7 . . ?
C7A C8A C9A 123(3) . . ?
C9A C8A H8A 118.7 . . ?
C8A C9A H9A 121.3 . . ?
C8A C9A C10A 117(3) . . ?
C10A C9A H9A 121.3 . . ?
C9A C10A H10A 118.7 . . ?
C11A C10A C9A 123(3) . . ?
C11A C10A H10A 118.7 . . ?
C10A C11A H11A 121.3 . . ?
C10A C11A C12A 117(3) . . ?
C12A C11A H11A 121.3 . . ?
C7A C12A H12A 118.8 . . ?
C11A C12A C7A 122(3) . . ?
C11A C12A H12A 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C15 C16 27(2) . . . . ?
Mn1 P2 C16 C15 36.1(18) . . . . ?
Mn1 P3 C21 C22 15(2) . . . . ?
Mn1 P4 C22 C21 38.9(17) . . . . ?
P1 C15 C16 P2 -40(2) . . . . ?
P3 C21 C22 P4 -33(2) . . . . ?
C13 P1 C15 C16 155(2) . . . . ?
C14 P1 C15 C16 -105(2) . . . . ?
C17 P2 C16 C15 -87.2(19) . . . . ?
C18 P2 C16 C15 172.9(17) . . . . ?
C19 P3 C21 C22 138.5(19) . . . . ?
C20 P3 C21 C22 -122(2) . . . . ?
C23 P4 C22 C21 -83.0(17) . . . . ?
C24 P4 C22 C21 176.6(16) . . . . ?
Ge1 C1 C2 C3 -176(3) . . . . ?
Ge1 C1 C6 C5 178(3) . . . . ?
Ge1 C7 C8 C9 -179(3) . . . . ?
Ge1 C7 C12 C11 177(3) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C1 C6 C5 2(4) . . . . ?
C2 C3 C4 C5 -3(4) . . . . ?
C3 C4 C5 C6 5(5) . . . . ?
C4 C5 C6 C1 -5(5) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C7 C12 C11 -5(4) . . . . ?
C8 C9 C10 C11 -4(4) . . . . ?
C9 C10 C11 C12 2(4) . . . . ?
C10 C11 C12 C7 2(4) . . . . ?
C12 C7 C8 C9 3(2) . . . . ?
Ge1A C1A C2A C3A 173(5) . . . . ?
Ge1A C1A C6A C5A -176(6) . . . . ?
Ge1A C7A C8A C9A 179(5) . . . . ?
Ge1A C7A C12A C11A 178(6) . . . . ?
C1A C2A C3A C4A 1(3) . . . . ?
C2A C1A C6A C5A -6(6) . . . . ?
C2A C3A C4A C5A -1(7) . . . . ?
C3A C4A C5A C6A -2(9) . . . . ?
C4A C5A C6A C1A 6(8) . . . . ?
C6A C1A C2A C3A 3(3) . . . . ?
C7A C8A C9A C10A 1(3) . . . . ?
C8A C7A C12A C11A -6(6) . . . . ?
C8A C9A C10A C11A -1(7) . . . . ?
C9A C10A C11A C12A -2(8) . . . . ?
C10A C11A C12A C7A 6(8) . . . . ?
C12A C7A C8A C9A 2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_MnGeHPh2_N2_trans   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was of poor quality and weakly diffracting,
leading to significant noise.
;
_vrf_PLAT020_MnGeHPh2_N2_trans   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.193 Report
RESPONSE: The crystal was of poor quality and weakly diffracting,
leading to significant noise.
;
_vrf_PLAT341_MnGeHPh2_N2_trans   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: The crystal was of poor quality and weakly diffracting,
leading to significant noise.
;
# 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_MnGeHPh2_CNnBu_trans
_database_code_depnum_ccdc_archive 'CCDC 2447497'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H52 Ge Mn N P4'
_chemical_formula_sum            'C29 H52 Ge Mn N P4'
_chemical_formula_weight         666.12
_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'
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'

_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                   9.459(4)
_cell_length_b                   20.844(10)
_cell_length_c                   16.251(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.97(3)
_cell_angle_gamma                90
_cell_volume                     3204(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    627
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.05
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0489 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.9007.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.3
_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  0.0841
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26664
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
408 frames, detector distance = 120.0 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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4743
_reflns_number_total             6577
_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         2.791
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.022
_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)+(0.0468P)²+7.1477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1336
_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:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C20(H20A,H20B), C21(H21A,H21B),
 C26(H26A,H26B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C)
;
_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 0.32122(5) 0.43227(2) 0.24290(3) 0.02163(13) Uani 1 1 d . . . . .
H1 H 0.249(5) 0.420(2) 0.142(3) 0.037(14) Uiso 1 1 d . . . . .
Mn1 Mn 0.39596(6) 0.32535(3) 0.30280(4) 0.01596(15) Uani 1 1 d . . . . .
P1 P 0.21574(11) 0.31245(5) 0.38964(7) 0.0211(2) Uani 1 1 d . . . . .
P2 P 0.51378(12) 0.36771(5) 0.40983(7) 0.0227(3) Uani 1 1 d . . . . .
P3 P 0.57950(11) 0.32537(5) 0.21878(7) 0.0214(2) Uani 1 1 d . . . . .
P4 P 0.28361(12) 0.28012(6) 0.19553(7) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.4828(4) 0.19809(18) 0.3719(2) 0.0315(9) Uani 1 1 d . . . . .
C1 C 0.4481(4) 0.2473(2) 0.3404(3) 0.0233(9) Uani 1 1 d . . . . .
C2 C 0.5016(5) 0.1299(2) 0.3592(3) 0.0357(12) Uani 1 1 d . . . . .
H2A H 0.577487 0.122862 0.318999 0.043 Uiso 1 1 calc R U . . .
H2B H 0.413140 0.111396 0.336138 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5401(5) 0.0959(2) 0.4396(3) 0.0364(12) Uani 1 1 d . . . . .
H3A H 0.563124 0.050626 0.427253 0.044 Uiso 1 1 calc R U . . .
H3B H 0.626372 0.116083 0.463353 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4263(5) 0.0972(2) 0.5033(3) 0.0373(12) Uani 1 1 d . . . . .
H4A H 0.403413 0.142397 0.516251 0.045 Uiso 1 1 calc R U . . .
H4B H 0.462918 0.076823 0.554408 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2911(6) 0.0628(3) 0.4757(4) 0.0460(14) Uani 1 1 d . . . . .
H5A H 0.248068 0.085727 0.428939 0.069 Uiso 1 1 calc R U . . .
H5B H 0.224602 0.061698 0.521236 0.069 Uiso 1 1 calc R U . . .
H5C H 0.313864 0.018830 0.459060 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1673(4) 0.48338(19) 0.2954(3) 0.0229(9) Uani 1 1 d . . . . .
C7 C 0.0351(5) 0.4894(2) 0.2569(3) 0.0281(10) Uani 1 1 d . . . . .
H7 H 0.020239 0.471478 0.203681 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0760(5) 0.5212(2) 0.2952(4) 0.0374(13) Uani 1 1 d . . . . .
H8 H -0.165815 0.523685 0.268261 0.045 Uiso 1 1 calc R U . . .
C9 C -0.0568(5) 0.5490(2) 0.3717(4) 0.0398(13) Uani 1 1 d . . . . .
H9 H -0.132400 0.570821 0.397388 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0755(5) 0.5447(2) 0.4105(3) 0.0386(12) Uani 1 1 d . . . . .
H10 H 0.090950 0.563699 0.462968 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1849(5) 0.5122(2) 0.3718(3) 0.0286(10) Uani 1 1 d . . . . .
H11 H 0.274677 0.509723 0.398802 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4473(4) 0.5063(2) 0.2113(3) 0.0237(9) Uani 1 1 d . . . . .
C13 C 0.4838(5) 0.5565(2) 0.2630(3) 0.0286(10) Uani 1 1 d . . . . .
H13 H 0.451119 0.555768 0.317944 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5664(5) 0.6081(2) 0.2380(3) 0.0339(11) Uani 1 1 d . . . . .
H14 H 0.588322 0.641657 0.275651 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6161(5) 0.6106(2) 0.1591(3) 0.0340(11) Uani 1 1 d . . . . .
H15 H 0.672859 0.645619 0.142124 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5829(5) 0.5620(2) 0.1051(3) 0.0368(12) Uani 1 1 d . . . . .
H16 H 0.616487 0.563361 0.050381 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4996(5) 0.5105(2) 0.1309(3) 0.0336(11) Uani 1 1 d . . . . .
H17 H 0.477529 0.477304 0.092746 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1289(5) 0.2337(2) 0.3935(3) 0.0342(11) Uani 1 1 d . . . . .
H18A H 0.068737 0.228081 0.344307 0.051 Uiso 1 1 calc R U . . .
H18B H 0.070837 0.231153 0.442720 0.051 Uiso 1 1 calc R U . . .
H18C H 0.200863 0.199887 0.395385 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0563(5) 0.3608(2) 0.3999(3) 0.0372(12) Uani 1 1 d . . . . .
H19A H 0.082624 0.404757 0.415239 0.056 Uiso 1 1 calc R U . . .
H19B H -0.003193 0.342353 0.442618 0.056 Uiso 1 1 calc R U . . .
H19C H 0.003935 0.361359 0.347365 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2916(5) 0.3163(2) 0.4960(3) 0.0334(11) Uani 1 1 d . . . . .
H20A H 0.215135 0.323349 0.535861 0.040 Uiso 1 1 calc R U . . .
H20B H 0.339113 0.275275 0.509806 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3973(5) 0.3710(2) 0.5011(3) 0.0329(11) Uani 1 1 d . . . . .
H21A H 0.455005 0.367196 0.552265 0.040 Uiso 1 1 calc R U . . .
H21B H 0.346626 0.412531 0.502283 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6647(5) 0.3217(2) 0.4505(3) 0.0344(11) Uani 1 1 d . . . . .
H22A H 0.634012 0.278079 0.463830 0.052 Uiso 1 1 calc R U . . .
H22B H 0.702118 0.342585 0.500291 0.052 Uiso 1 1 calc R U . . .
H22C H 0.738650 0.319856 0.409021 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5911(5) 0.4479(2) 0.4158(3) 0.0322(11) Uani 1 1 d . . . . .
H23A H 0.661346 0.452811 0.372629 0.048 Uiso 1 1 calc R U . . .
H23B H 0.636881 0.453812 0.469823 0.048 Uiso 1 1 calc R U . . .
H23C H 0.516502 0.480091 0.408190 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7210(5) 0.3848(2) 0.2180(3) 0.0285(10) Uani 1 1 d . . . . .
H24A H 0.679988 0.427913 0.215869 0.043 Uiso 1 1 calc R U . . .
H24B H 0.779636 0.377979 0.169601 0.043 Uiso 1 1 calc R U . . .
H24C H 0.779420 0.380301 0.268032 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6884(5) 0.2523(2) 0.2184(3) 0.0331(11) Uani 1 1 d . . . . .
H25A H 0.736346 0.247412 0.271995 0.050 Uiso 1 1 calc R U . . .
H25B H 0.758999 0.255511 0.175181 0.050 Uiso 1 1 calc R U . . .
H25C H 0.627841 0.214895 0.207911 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5186(5) 0.3280(3) 0.1104(3) 0.0359(12) Uani 1 1 d . . . . .
H26A H 0.508568 0.373357 0.092981 0.043 Uiso 1 1 calc R U . . .
H26B H 0.590639 0.307748 0.075396 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3783(5) 0.2939(3) 0.0973(3) 0.0399(13) Uani 1 1 d . . . . .
H27A H 0.395306 0.252109 0.070358 0.048 Uiso 1 1 calc R U . . .
H27B H 0.317570 0.319876 0.059957 0.048 Uiso 1 1 calc R U . . .
C28 C 0.0997(5) 0.2974(2) 0.1665(3) 0.0323(11) Uani 1 1 d . . . . .
H28A H 0.036999 0.280992 0.209024 0.048 Uiso 1 1 calc R U . . .
H28B H 0.076762 0.276649 0.113857 0.048 Uiso 1 1 calc R U . . .
H28C H 0.086902 0.343897 0.161102 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2757(6) 0.1920(2) 0.1935(3) 0.0377(12) Uani 1 1 d . . . . .
H29A H 0.371869 0.174555 0.192068 0.057 Uiso 1 1 calc R U . . .
H29B H 0.222558 0.177927 0.144457 0.057 Uiso 1 1 calc R U . . .
H29C H 0.228508 0.176497 0.242916 0.057 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 H1 1.79(5) . ?
Ge1 Mn1 2.5279(12) . ?
Ge1 C6 2.006(4) . ?
Ge1 C12 2.022(4) . ?
Mn1 P1 2.2475(15) . ?
Mn1 P2 2.2318(16) . ?
Mn1 P3 2.2266(15) . ?
Mn1 P4 2.2348(16) . ?
Mn1 C1 1.805(5) . ?
P1 C18 1.837(5) . ?
P1 C19 1.824(5) . ?
P1 C20 1.862(5) . ?
P2 C21 1.864(5) . ?
P2 C22 1.833(5) . ?
P2 C23 1.826(5) . ?
P3 C24 1.823(4) . ?
P3 C25 1.839(5) . ?
P3 C26 1.845(5) . ?
P4 C27 1.866(5) . ?
P4 C28 1.830(5) . ?
P4 C29 1.839(5) . ?
N1 C1 1.189(6) . ?
N1 C2 1.447(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.506(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.527(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.394(6) . ?
C6 C11 1.388(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 C17 1.408(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(7) . ?
C17 H17 0.9500 . ?
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 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 H1 109.2(15) . . ?
C6 Ge1 H1 101.4(16) . . ?
C6 Ge1 Mn1 120.32(13) . . ?
C6 Ge1 C12 97.95(17) . . ?
C12 Ge1 H1 95.3(16) . . ?
C12 Ge1 Mn1 127.46(12) . . ?
P1 Mn1 Ge1 97.88(4) . . ?
P2 Mn1 Ge1 94.82(5) . . ?
P2 Mn1 P1 86.10(6) . . ?
P2 Mn1 P4 177.97(5) . . ?
P3 Mn1 Ge1 88.83(4) . . ?
P3 Mn1 P1 172.99(5) . . ?
P3 Mn1 P2 95.37(6) . . ?
P3 Mn1 P4 83.52(6) . . ?
P4 Mn1 Ge1 86.87(5) . . ?
P4 Mn1 P1 94.79(6) . . ?
C1 Mn1 Ge1 177.06(14) . . ?
C1 Mn1 P1 83.43(14) . . ?
C1 Mn1 P2 87.88(14) . . ?
C1 Mn1 P3 89.77(14) . . ?
C1 Mn1 P4 90.41(14) . . ?
C18 P1 Mn1 118.19(16) . . ?
C18 P1 C20 99.9(2) . . ?
C19 P1 Mn1 128.92(17) . . ?
C19 P1 C18 96.9(2) . . ?
C19 P1 C20 101.4(2) . . ?
C20 P1 Mn1 107.06(16) . . ?
C21 P2 Mn1 109.91(16) . . ?
C22 P2 Mn1 116.70(17) . . ?
C22 P2 C21 101.5(2) . . ?
C23 P2 Mn1 126.70(17) . . ?
C23 P2 C21 99.5(2) . . ?
C23 P2 C22 98.7(2) . . ?
C24 P3 Mn1 125.77(16) . . ?
C24 P3 C25 98.7(2) . . ?
C24 P3 C26 101.0(2) . . ?
C25 P3 Mn1 116.37(17) . . ?
C25 P3 C26 100.8(2) . . ?
C26 P3 Mn1 110.56(16) . . ?
C27 P4 Mn1 111.91(16) . . ?
C28 P4 Mn1 123.72(17) . . ?
C28 P4 C27 102.6(2) . . ?
C28 P4 C29 98.9(2) . . ?
C29 P4 Mn1 117.00(17) . . ?
C29 P4 C27 99.1(3) . . ?
C1 N1 C2 145.0(5) . . ?
N1 C1 Mn1 174.2(4) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.3(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.6(4) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.2(5) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 Ge1 120.6(3) . . ?
C11 C6 Ge1 122.2(3) . . ?
C11 C6 C7 117.1(4) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 122.3(5) . . ?
C6 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 Ge1 124.4(3) . . ?
C13 C12 C17 115.4(4) . . ?
C17 C12 Ge1 120.1(3) . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.9(5) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 118.9 . . ?
C16 C17 C12 122.3(5) . . ?
C16 C17 H17 118.9 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.9 . . ?
P1 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 P1 109.0(3) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
P2 C21 H21A 109.9 . . ?
P2 C21 H21B 109.9 . . ?
C20 C21 P2 109.1(3) . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P3 C24 H24A 109.5 . . ?
P3 C24 H24B 109.5 . . ?
P3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 C26 H26A 109.2 . . ?
P3 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 P3 112.2(3) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
P4 C27 H27A 109.1 . . ?
P4 C27 H27B 109.1 . . ?
C26 C27 P4 112.6(3) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
P4 C28 H28A 109.5 . . ?
P4 C28 H28B 109.5 . . ?
P4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P4 C29 H29A 109.5 . . ?
P4 C29 H29B 109.5 . . ?
P4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C6 C7 C8 175.7(3) . . . . ?
Ge1 C6 C11 C10 -176.3(3) . . . . ?
Ge1 C12 C13 C14 -177.3(3) . . . . ?
Ge1 C12 C17 C16 177.6(4) . . . . ?
Mn1 P1 C20 C21 43.4(4) . . . . ?
Mn1 P2 C21 C20 29.8(4) . . . . ?
Mn1 P3 C26 C27 -31.9(4) . . . . ?
Mn1 P4 C27 C26 4.9(5) . . . . ?
P1 C20 C21 P2 -45.8(4) . . . . ?
P3 C26 C27 P4 16.5(5) . . . . ?
N1 C2 C3 C4 65.0(6) . . . . ?
C1 N1 C2 C3 -174.2(7) . . . . ?
C2 C3 C4 C5 62.6(6) . . . . ?
C6 C7 C8 C9 1.6(7) . . . . ?
C7 C6 C11 C10 1.5(7) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C6 -0.3(7) . . . . ?
C11 C6 C7 C8 -2.1(6) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C12 C17 C16 0.1(7) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C12 0.0(8) . . . . ?
C17 C12 C13 C14 0.1(7) . . . . ?
C18 P1 C20 C21 167.1(4) . . . . ?
C19 P1 C20 C21 -93.7(4) . . . . ?
C22 P2 C21 C20 -94.3(4) . . . . ?
C23 P2 C21 C20 164.7(4) . . . . ?
C24 P3 C26 C27 -167.0(4) . . . . ?
C25 P3 C26 C27 91.8(4) . . . . ?
C28 P4 C27 C26 139.5(4) . . . . ?
C29 P4 C27 C26 -119.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT094_MnGeHPh2_CNnBu_trans 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.34 Report
RESPONSE: This is due to unmodelled disorder of the germyl ligand. While the
germanium atom of the minor component could be located, and the occupancy
refined to approximately 5%, the carbon atoms in the minor component phenyl
groups could not be located from the difference map. Therefore, the disorder
was not modelled.
;
_vrf_PLAT971_MnGeHPh2_CNnBu_trans 
;
PROBLEM: Check Calcd Resid. Dens.  1.09Ang From Ge1             2.78 eA-3  
RESPONSE: This is due to a germanium atom in the minor portion of unmodelled
disorder. The occupancy of this atom refined to approximately 5%, and the
phenyl substituents on it could not be located from the difference map.
Therefore the disorder was not modelled.
;
# 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_MnGeHEt2_N2_trans
_database_code_depnum_ccdc_archive 'CCDC 2447502'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H43 Ge Mn N2 P4'
_chemical_formula_sum            'C16 H43 Ge Mn N2 P4'
_chemical_formula_weight         514.93
_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'
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'

_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                   8.921(4)
_cell_length_b                   30.056(8)
_cell_length_c                   9.232(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.37(3)
_cell_angle_gamma                90
_cell_volume                     2460.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    712
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.986
_cell_measurement_theta_min      2.601
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0509 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.8462.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
460 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    '0.3 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4584
_reflns_number_total             6158
_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         0.390
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      0.977
_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)+(0.0090P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0757
_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:
 C1(H1A,H1B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,
 H14B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 0.33759(3) 0.41371(2) 0.32142(3) 0.01553(7) Uani 1 1 d . . . . .
H1 H 0.169(3) 0.3951(7) 0.288(2) 0.016(6) Uiso 1 1 d . . . . .
Mn1 Mn 0.52369(4) 0.35659(2) 0.25576(3) 0.01412(8) Uani 1 1 d . . . . .
P1 P 0.36554(7) 0.34467(2) 0.05465(6) 0.01759(13) Uani 1 1 d . . . . .
P2 P 0.62753(7) 0.40653(2) 0.11712(7) 0.01770(13) Uani 1 1 d . . . . .
P3 P 0.67839(7) 0.36997(2) 0.46041(6) 0.01659(13) Uani 1 1 d . . . . .
P4 P 0.41859(7) 0.30532(2) 0.38954(6) 0.01651(13) Uani 1 1 d . . . . .
N1 N 0.6511(2) 0.31388(6) 0.2064(2) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.7317(3) 0.28686(7) 0.1765(2) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.3059(3) 0.47248(7) 0.2161(3) 0.0229(5) Uani 1 1 d . . . . .
H1A H 0.355490 0.496225 0.278451 0.027 Uiso 1 1 calc R U . . .
H1B H 0.356121 0.471245 0.125740 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1410(3) 0.48498(9) 0.1761(3) 0.0323(6) Uani 1 1 d . . . . .
H2A H 0.091719 0.462364 0.110751 0.048 Uiso 1 1 calc R U . . .
H2B H 0.134901 0.513939 0.127055 0.048 Uiso 1 1 calc R U . . .
H2C H 0.090278 0.486659 0.264835 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3297(3) 0.43520(8) 0.5280(2) 0.0228(5) Uani 1 1 d . . . . .
H3A H 0.375889 0.412230 0.595706 0.027 Uiso 1 1 calc R U . . .
H3B H 0.391966 0.462428 0.542876 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1726(3) 0.44540(8) 0.5680(3) 0.0281(6) Uani 1 1 d . . . . .
H4A H 0.125826 0.468369 0.502442 0.042 Uiso 1 1 calc R U . . .
H4B H 0.179610 0.456085 0.668767 0.042 Uiso 1 1 calc R U . . .
H4C H 0.111053 0.418335 0.558424 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1661(3) 0.33091(8) 0.0493(3) 0.0244(5) Uani 1 1 d . . . . .
H5A H 0.155387 0.301384 0.092006 0.037 Uiso 1 1 calc R U . . .
H5B H 0.119764 0.330883 -0.052003 0.037 Uiso 1 1 calc R U . . .
H5C H 0.115917 0.353066 0.105121 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4231(3) 0.30153(8) -0.0685(3) 0.0253(6) Uani 1 1 d . . . . .
H6A H 0.523991 0.308399 -0.094974 0.038 Uiso 1 1 calc R U . . .
H6B H 0.351240 0.300585 -0.156808 0.038 Uiso 1 1 calc R U . . .
H6C H 0.424939 0.272568 -0.019613 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3534(3) 0.39452(8) -0.0637(3) 0.0236(5) Uani 1 1 d . . . . .
H7A H 0.317891 0.385779 -0.165108 0.028 Uiso 1 1 calc R U . . .
H7B H 0.279496 0.415727 -0.030350 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5074(3) 0.41695(8) -0.0592(3) 0.0258(6) Uani 1 1 d . . . . .
H8A H 0.493056 0.449404 -0.072837 0.031 Uiso 1 1 calc R U . . .
H8B H 0.559987 0.405629 -0.140642 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6896(3) 0.46252(7) 0.1775(3) 0.0252(6) Uani 1 1 d . . . . .
H9A H 0.611212 0.476604 0.228234 0.038 Uiso 1 1 calc R U . . .
H9B H 0.707731 0.480507 0.092651 0.038 Uiso 1 1 calc R U . . .
H9C H 0.782994 0.460281 0.243847 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8023(3) 0.38899(9) 0.0462(3) 0.0313(6) Uani 1 1 d . . . . .
H10A H 0.883202 0.386672 0.126794 0.047 Uiso 1 1 calc R U . . .
H10B H 0.830212 0.410949 -0.024522 0.047 Uiso 1 1 calc R U . . .
H10C H 0.786794 0.359971 -0.001514 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7247(3) 0.42424(8) 0.5462(3) 0.0240(5) Uani 1 1 d . . . . .
H11A H 0.792521 0.440568 0.488683 0.036 Uiso 1 1 calc R U . . .
H11B H 0.774353 0.419650 0.645181 0.036 Uiso 1 1 calc R U . . .
H11C H 0.631875 0.441395 0.550457 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8698(3) 0.34750(8) 0.4654(3) 0.0248(6) Uani 1 1 d . . . . .
H12A H 0.864689 0.315788 0.440655 0.037 Uiso 1 1 calc R U . . .
H12B H 0.922830 0.351291 0.563378 0.037 Uiso 1 1 calc R U . . .
H12C H 0.924308 0.363408 0.394750 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6136(3) 0.33840(7) 0.6143(2) 0.0201(5) Uani 1 1 d . . . . .
H13A H 0.698793 0.333295 0.690716 0.024 Uiso 1 1 calc R U . . .
H13B H 0.534409 0.355295 0.657759 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5507(3) 0.29401(7) 0.5544(2) 0.0191(5) Uani 1 1 d . . . . .
H14A H 0.497304 0.278637 0.628512 0.023 Uiso 1 1 calc R U . . .
H14B H 0.633858 0.274632 0.529607 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2397(3) 0.31245(8) 0.4673(3) 0.0275(6) Uani 1 1 d . . . . .
H15A H 0.244363 0.339442 0.527189 0.041 Uiso 1 1 calc R U . . .
H15B H 0.221987 0.286616 0.527904 0.041 Uiso 1 1 calc R U . . .
H15C H 0.157153 0.315103 0.388407 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3923(3) 0.24857(7) 0.3164(3) 0.0248(6) Uani 1 1 d . . . . .
H16A H 0.308506 0.248310 0.238223 0.037 Uiso 1 1 calc R U . . .
H16B H 0.369628 0.228357 0.394379 0.037 Uiso 1 1 calc R U . . .
H16C H 0.484811 0.238804 0.277667 0.037 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 H1 1.60(2) . ?
Ge1 Mn1 2.5089(8) . ?
Ge1 C1 2.021(2) . ?
Ge1 C3 2.022(2) . ?
Mn1 P1 2.2328(10) . ?
Mn1 P2 2.2388(8) . ?
Mn1 P3 2.2490(10) . ?
Mn1 P4 2.2442(8) . ?
Mn1 N1 1.806(2) . ?
P1 C5 1.822(3) . ?
P1 C6 1.835(2) . ?
P1 C7 1.850(2) . ?
P2 C8 1.873(3) . ?
P2 C9 1.839(2) . ?
P2 C10 1.834(3) . ?
P3 C11 1.840(2) . ?
P3 C12 1.832(3) . ?
P3 C13 1.854(2) . ?
P4 C14 1.850(2) . ?
P4 C15 1.834(3) . ?
P4 C16 1.840(2) . ?
N1 N2 1.139(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 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 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 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 . ?

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 H1 110.3(8) . . ?
C1 Ge1 H1 97.8(8) . . ?
C1 Ge1 Mn1 122.87(7) . . ?
C1 Ge1 C3 99.04(10) . . ?
C3 Ge1 H1 99.4(8) . . ?
C3 Ge1 Mn1 122.65(7) . . ?
P1 Mn1 Ge1 86.37(3) . . ?
P1 Mn1 P2 84.00(3) . . ?
P1 Mn1 P3 178.40(3) . . ?
P1 Mn1 P4 94.78(3) . . ?
P2 Mn1 Ge1 90.36(3) . . ?
P2 Mn1 P3 96.10(3) . . ?
P2 Mn1 P4 178.46(3) . . ?
P3 Mn1 Ge1 92.04(3) . . ?
P4 Mn1 Ge1 90.51(3) . . ?
P4 Mn1 P3 85.14(3) . . ?
N1 Mn1 Ge1 177.58(6) . . ?
N1 Mn1 P1 91.92(7) . . ?
N1 Mn1 P2 91.16(7) . . ?
N1 Mn1 P3 89.67(7) . . ?
N1 Mn1 P4 87.93(7) . . ?
C5 P1 Mn1 125.73(9) . . ?
C5 P1 C6 99.36(12) . . ?
C5 P1 C7 100.06(12) . . ?
C6 P1 Mn1 115.73(9) . . ?
C6 P1 C7 102.02(11) . . ?
C7 P1 Mn1 110.57(8) . . ?
C8 P2 Mn1 112.06(8) . . ?
C9 P2 Mn1 124.75(9) . . ?
C9 P2 C8 103.57(11) . . ?
C10 P2 Mn1 115.68(9) . . ?
C10 P2 C8 99.51(13) . . ?
C10 P2 C9 97.58(12) . . ?
C11 P3 Mn1 127.42(8) . . ?
C11 P3 C13 101.42(11) . . ?
C12 P3 Mn1 116.01(9) . . ?
C12 P3 C11 98.73(12) . . ?
C12 P3 C13 99.29(11) . . ?
C13 P3 Mn1 109.75(8) . . ?
C14 P4 Mn1 108.19(8) . . ?
C15 P4 Mn1 124.76(8) . . ?
C15 P4 C14 101.64(12) . . ?
C15 P4 C16 99.85(13) . . ?
C16 P4 Mn1 118.60(9) . . ?
C16 P4 C14 100.09(10) . . ?
N2 N1 Mn1 179.4(2) . . ?
Ge1 C1 H1A 108.7 . . ?
Ge1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Ge1 114.30(17) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ge1 C3 H3A 108.5 . . ?
Ge1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 Ge1 115.02(17) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
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 110.34(17) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
P2 C8 H8A 109.2 . . ?
P2 C8 H8B 109.2 . . ?
C7 C8 P2 112.11(16) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
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 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 110.2 . . ?
P3 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 P3 107.63(15) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
P4 C14 H14A 110.1 . . ?
P4 C14 H14B 110.1 . . ?
C13 C14 P4 108.20(15) . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
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 . . ?

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 P1 C7 C8 37.18(19) . . . . ?
Mn1 P2 C8 C7 8.2(2) . . . . ?
Mn1 P3 C13 C14 35.59(17) . . . . ?
Mn1 P4 C14 C13 43.26(18) . . . . ?
P1 C7 C8 P2 -27.6(2) . . . . ?
P3 C13 C14 P4 -48.92(19) . . . . ?
C5 P1 C7 C8 171.61(17) . . . . ?
C6 P1 C7 C8 -86.47(19) . . . . ?
C9 P2 C8 C7 -128.77(18) . . . . ?
C10 P2 C8 C7 130.98(19) . . . . ?
C11 P3 C13 C14 172.57(17) . . . . ?
C12 P3 C13 C14 -86.48(18) . . . . ?
C15 P4 C14 C13 -89.62(18) . . . . ?
C16 P4 C14 C13 168.02(17) . . . . ?

_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_MnGeHEt2_N2_cis
_database_code_depnum_ccdc_archive 'CCDC 2447501'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H43 Ge Mn N2 P4'
_chemical_formula_sum            'C16 H43 Ge Mn N2 P4'
_chemical_formula_weight         514.93
_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'
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'

_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                   9.295(3)
_cell_length_b                   16.194(4)
_cell_length_c                   16.278(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.674(14)
_cell_angle_gamma                90
_cell_volume                     2450.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4787
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.277
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0484 before and 0.0263 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30837
_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         30.618
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
424 frames, detector distance = 90.0 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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6855
_reflns_number_total             7531
_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         0.666
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.416
_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)+3.0402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0878
_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. Restrained distances
 P1-C5 \\sim P1-C6 \\sim P1-C5A \\sim P1-C6A \\sim P2-C9 \\sim P2-C10 \\sim
P2A-C9A \\sim P2A-C10A \\sim P3-
 C12 \\sim P3-C11 \\sim P3A-C12A \\sim P3A-C11A \\sim P4-C15 \\sim P4-C16 \\sim
P4-C15A \\sim P4-C16A
 with sigma of 0.002
 P1-C7 \\sim P2-C8 \\sim P3-C13 \\sim P4-C14 \\sim P1-C7A \\sim P2A-C8A \\sim
P3A-C13A \\sim P4-C14A
 with sigma of 0.005
 C7-C8 \\sim C13-C14 \\sim C7A-C8A \\sim C13A-C14A
 with sigma of 0.005
 P2-Mn1 \\sim Mn1-P3A
 with sigma of 0.002
 P2A-Mn1 \\sim Mn1-P3
 with sigma of 0.002
 C15-C16 \\sim C11-C12 \\sim C5-C6 \\sim C14-C15 \\sim C5A-C6A \\sim C10A-C9A
\\sim C12A-C11A \\sim C15A-
 C16A
 with sigma of 0.005
 C7-C5 \\sim C7-C6 \\sim C8-C9 \\sim C8-C10 \\sim C13-C11 \\sim C13-C12 \\sim
C14-C15 \\sim C14-C16 \\sim C7A-
 C5A \\sim C7A-C6A \\sim C8A-C9A \\sim C8A-C10A \\sim C13A-C11A \\sim C13A-C12A
\\sim C14A-C15A \\sim C14A-
 C16A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(P3) = Uanis(P2A)
Uanis(P2) = Uanis(P3A)
Uanis(C6A) = Uanis(C7)
Uanis(C9) = Uanis(C12A)
Uanis(C14A) = Uanis(C15)
Uanis(C16A) = Uanis(C16)
Uanis(C14) = Uanis(C15A)
Uanis(C9A) = Uanis(C12)
Uanis(C7A) = Uanis(C6)
Uanis(C5A) = Uanis(C5)
Uanis(C7) = Uanis(C6A)
4. Others
 Sof(P2A)=Sof(P3A)=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(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13C)=Sof(H13D)=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(P2)=Sof(P3)=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(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,
 H14B), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C13A(H13C,H13D), C14A(H14C,H14D)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,
 H6AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F),
 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 0.24017(2) 0.19576(2) 0.39436(2) 0.01636(6) Uani 1 1 d . . . . .
H1 H 0.218(3) 0.1161(18) 0.3407(18) 0.034(8) Uiso 1 1 d . . . . .
Mn1 Mn 0.39889(3) 0.30169(2) 0.33311(2) 0.00972(6) Uani 1 1 d D . . . .
P1 P 0.27797(5) 0.39892(3) 0.40064(3) 0.01454(9) Uani 1 1 d D . . . .
P4 P 0.51669(5) 0.19826(3) 0.27095(3) 0.01390(9) Uani 1 1 d D . . . .
N1 N 0.51557(18) 0.28739(10) 0.42270(10) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.5893(2) 0.27949(14) 0.47735(12) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.3127(4) 0.14659(16) 0.49996(15) 0.0417(7) Uani 1 1 d . . . . .
H1A H 0.415320 0.161822 0.506626 0.050 Uiso 1 1 calc R U . . .
H1B H 0.259927 0.172717 0.545590 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3006(4) 0.05422(17) 0.50942(19) 0.0433(7) Uani 1 1 d . . . . .
H2A H 0.359725 0.026963 0.467996 0.065 Uiso 1 1 calc R U . . .
H2B H 0.199927 0.037532 0.501982 0.065 Uiso 1 1 calc R U . . .
H2C H 0.334209 0.038148 0.564415 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0315(3) 0.21713(16) 0.42301(16) 0.0317(5) Uani 1 1 d . . . . .
H3A H 0.028962 0.252075 0.472876 0.038 Uiso 1 1 calc R U . . .
H3B H -0.014010 0.248774 0.377641 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0564(3) 0.14080(17) 0.4380(2) 0.0407(6) Uani 1 1 d . . . . .
H4A H -0.057903 0.106570 0.388380 0.061 Uiso 1 1 calc R U . . .
H4B H -0.154964 0.156666 0.451839 0.061 Uiso 1 1 calc R U . . .
H4C H -0.013730 0.109423 0.483659 0.061 Uiso 1 1 calc R U . . .
P2 P 0.53524(8) 0.40660(5) 0.29066(4) 0.01486(14) Uani 0.8103(17) 1 d D . P A 1
P3 P 0.26148(7) 0.30035(5) 0.21589(4) 0.01360(14) Uani 0.8103(17) 1 d D . P A 1
C5 C 0.2614(3) 0.3860(2) 0.51242(9) 0.0199(5) Uani 0.8103(17) 1 d D . P A 1
H5A H 0.224372 0.437131 0.536489 0.030 Uiso 0.8103(17) 1 calc R U P A 1
H5B H 0.356088 0.373494 0.536460 0.030 Uiso 0.8103(17) 1 calc R U P A 1
H5C H 0.195013 0.340562 0.523854 0.030 Uiso 0.8103(17) 1 calc R U P A 1
C6 C 0.0942(2) 0.4318(2) 0.37377(18) 0.0262(6) Uani 0.8103(17) 1 d D . P A 1
H6A H 0.029652 0.383987 0.375033 0.039 Uiso 0.8103(17) 1 calc R U P A 1
H6B H 0.093058 0.455852 0.318509 0.039 Uiso 0.8103(17) 1 calc R U P A 1
H6C H 0.061770 0.473167 0.413430 0.039 Uiso 0.8103(17) 1 calc R U P A 1
C7 C 0.3721(5) 0.4995(2) 0.3978(3) 0.0251(5) Uani 0.8103(17) 1 d D . P A 1
H7A H 0.302458 0.545205 0.404336 0.030 Uiso 0.8103(17) 1 calc R U P A 1
H7B H 0.444209 0.502818 0.442901 0.030 Uiso 0.8103(17) 1 calc R U P A 1
C8 C 0.4470(2) 0.50611(13) 0.31365(14) 0.0189(4) Uani 0.8103(17) 1 d D . P A 1
H8A H 0.519458 0.550891 0.315259 0.023 Uiso 0.8103(17) 1 calc R U P A 1
H8B H 0.375147 0.519277 0.270216 0.023 Uiso 0.8103(17) 1 calc R U P A 1
C9 C 0.7072(2) 0.42124(17) 0.3460(2) 0.0254(6) Uani 0.8103(17) 1 d D . P A 1
H9A H 0.769602 0.373464 0.336520 0.038 Uiso 0.8103(17) 1 calc R U P A 1
H9B H 0.689263 0.426723 0.404928 0.038 Uiso 0.8103(17) 1 calc R U P A 1
H9C H 0.754444 0.471336 0.325927 0.038 Uiso 0.8103(17) 1 calc R U P A 1
C10 C 0.6008(4) 0.42841(17) 0.18669(12) 0.0308(6) Uani 0.8103(17) 1 d D . P A 1
H10A H 0.522438 0.420248 0.146708 0.046 Uiso 0.8103(17) 1 calc R U P A 1
H10B H 0.680304 0.390938 0.174029 0.046 Uiso 0.8103(17) 1 calc R U P A 1
H10C H 0.634582 0.485656 0.183940 0.046 Uiso 0.8103(17) 1 calc R U P A 1
C11 C 0.2146(3) 0.39338(12) 0.15607(15) 0.0288(6) Uani 0.8103(17) 1 d D . P A 1
H11A H 0.180252 0.377088 0.101262 0.043 Uiso 0.8103(17) 1 calc R U P A 1
H11B H 0.299787 0.428531 0.150928 0.043 Uiso 0.8103(17) 1 calc R U P A 1
H11C H 0.138668 0.423966 0.184210 0.043 Uiso 0.8103(17) 1 calc R U P A 1
C12 C 0.0849(2) 0.24880(19) 0.2110(2) 0.0267(5) Uani 0.8103(17) 1 d D . P A 1
H12A H 0.015246 0.280476 0.242900 0.040 Uiso 0.8103(17) 1 calc R U P A 1
H12B H 0.093414 0.192968 0.233716 0.040 Uiso 0.8103(17) 1 calc R U P A 1
H12C H 0.052036 0.245539 0.153613 0.040 Uiso 0.8103(17) 1 calc R U P A 1
C13 C 0.3562(2) 0.24032(14) 0.13666(13) 0.0188(5) Uani 0.8103(17) 1 d D . P A 1
H13A H 0.288196 0.223846 0.092359 0.023 Uiso 0.8103(17) 1 calc R U P A 1
H13B H 0.433595 0.274025 0.112238 0.023 Uiso 0.8103(17) 1 calc R U P A 1
C14 C 0.4208(3) 0.1628(2) 0.17878(17) 0.0206(7) Uani 0.8103(17) 1 d D . P A 1
H14A H 0.487813 0.134360 0.141316 0.025 Uiso 0.8103(17) 1 calc R U P A 1
H14B H 0.343469 0.123726 0.193724 0.025 Uiso 0.8103(17) 1 calc R U P A 1
C15 C 0.6992(2) 0.21424(17) 0.2308(2) 0.0249(6) Uani 0.8103(17) 1 d D . P A 1
H15A H 0.763431 0.232261 0.275443 0.037 Uiso 0.8103(17) 1 calc R U P A 1
H15B H 0.696257 0.256596 0.187766 0.037 Uiso 0.8103(17) 1 calc R U P A 1
H15C H 0.734979 0.162356 0.207686 0.037 Uiso 0.8103(17) 1 calc R U P A 1
C16 C 0.5491(3) 0.10071(17) 0.3260(2) 0.0228(6) Uani 0.8103(17) 1 d D . P A 1
H16A H 0.456864 0.076462 0.341768 0.034 Uiso 0.8103(17) 1 calc R U P A 1
H16B H 0.607460 0.111427 0.375354 0.034 Uiso 0.8103(17) 1 calc R U P A 1
H16C H 0.600192 0.062274 0.290116 0.034 Uiso 0.8103(17) 1 calc R U P A 1
P2A P 0.2342(3) 0.3265(2) 0.23067(16) 0.01360(14) Uani 0.1897(17) 1 d D . P A 2
P3A P 0.5684(3) 0.38248(19) 0.27947(19) 0.01486(14) Uani 0.1897(17) 1 d D . P A
2
C5A C 0.2239(12) 0.3936(12) 0.5089(2) 0.0199(5) Uani 0.1897(17) 1 d D . P A 2
H5AA H 0.180917 0.339492 0.519884 0.030 Uiso 0.1897(17) 1 calc R U P A 2
H5AB H 0.153367 0.437040 0.519977 0.030 Uiso 0.1897(17) 1 calc R U P A 2
H5AC H 0.308581 0.401358 0.544480 0.030 Uiso 0.1897(17) 1 calc R U P A 2
C6A C 0.363(2) 0.5015(6) 0.3995(12) 0.0251(5) Uani 0.1897(17) 1 d D . P A 2
H6AA H 0.299928 0.541703 0.425764 0.038 Uiso 0.1897(17) 1 calc R U P A 2
H6AB H 0.380292 0.518235 0.342549 0.038 Uiso 0.1897(17) 1 calc R U P A 2
H6AC H 0.455260 0.499158 0.429499 0.038 Uiso 0.1897(17) 1 calc R U P A 2
C7A C 0.1041(8) 0.4236(13) 0.3514(5) 0.0262(6) Uani 0.1897(17) 1 d D . P A 2
H7AA H 0.029526 0.384113 0.369389 0.031 Uiso 0.1897(17) 1 calc R U P A 2
H7AB H 0.073400 0.480047 0.366721 0.031 Uiso 0.1897(17) 1 calc R U P A 2
C8A C 0.1244(9) 0.4176(4) 0.2572(5) 0.022(2) Uani 0.1897(17) 1 d D . P A 2
H8AA H 0.172341 0.468256 0.237181 0.026 Uiso 0.1897(17) 1 calc R U P A 2
H8AB H 0.029205 0.413497 0.229610 0.026 Uiso 0.1897(17) 1 calc R U P A 2
C9A C 0.0894(9) 0.2524(6) 0.2065(8) 0.0267(5) Uani 0.1897(17) 1 d D . P A 2
H9AA H 0.038336 0.270070 0.156465 0.040 Uiso 0.1897(17) 1 calc R U P A 2
H9AB H 0.021887 0.250279 0.252218 0.040 Uiso 0.1897(17) 1 calc R U P A 2
H9AC H 0.130904 0.197518 0.197854 0.040 Uiso 0.1897(17) 1 calc R U P A 2
C10A C 0.2866(11) 0.3551(6) 0.1257(3) 0.027(2) Uani 0.1897(17) 1 d D . P A 2
H10D H 0.359772 0.316537 0.106092 0.040 Uiso 0.1897(17) 1 calc R U P A 2
H10E H 0.325888 0.411308 0.125911 0.040 Uiso 0.1897(17) 1 calc R U P A 2
H10F H 0.202064 0.352864 0.089221 0.040 Uiso 0.1897(17) 1 calc R U P A 2
C11A C 0.5536(11) 0.4837(3) 0.2285(5) 0.025(2) Uani 0.1897(17) 1 d D . P A 2
H11D H 0.456582 0.490138 0.205160 0.037 Uiso 0.1897(17) 1 calc R U P A 2
H11E H 0.624428 0.487201 0.184575 0.037 Uiso 0.1897(17) 1 calc R U P A 2
H11F H 0.571813 0.527575 0.268777 0.037 Uiso 0.1897(17) 1 calc R U P A 2
C12A C 0.7173(11) 0.4040(7) 0.3519(7) 0.0254(6) Uani 0.1897(17) 1 d D . P A 2
H12D H 0.789597 0.438225 0.324841 0.038 Uiso 0.1897(17) 1 calc R U P A 2
H12E H 0.761334 0.351842 0.369592 0.038 Uiso 0.1897(17) 1 calc R U P A 2
H12F H 0.680248 0.433319 0.399891 0.038 Uiso 0.1897(17) 1 calc R U P A 2
C13A C 0.6663(11) 0.3246(4) 0.2002(5) 0.022(2) Uani 0.1897(17) 1 d D . P A 2
H13C H 0.609610 0.323472 0.148328 0.026 Uiso 0.1897(17) 1 calc R U P A 2
H13D H 0.759882 0.351470 0.189325 0.026 Uiso 0.1897(17) 1 calc R U P A 2
C14A C 0.6906(8) 0.2356(6) 0.2323(11) 0.0249(6) Uani 0.1897(17) 1 d D . P A 2
H14C H 0.763886 0.235420 0.276891 0.030 Uiso 0.1897(17) 1 calc R U P A 2
H14D H 0.724515 0.199542 0.187348 0.030 Uiso 0.1897(17) 1 calc R U P A 2
C15A C 0.4436(19) 0.1494(11) 0.1773(7) 0.0206(7) Uani 0.1897(17) 1 d D . P A 2
H15D H 0.427170 0.191594 0.135096 0.031 Uiso 0.1897(17) 1 calc R U P A 2
H15E H 0.352475 0.121998 0.189844 0.031 Uiso 0.1897(17) 1 calc R U P A 2
H15F H 0.512394 0.108465 0.157066 0.031 Uiso 0.1897(17) 1 calc R U P A 2
C16A C 0.5780(13) 0.1063(7) 0.3278(10) 0.0228(6) Uani 0.1897(17) 1 d D . P A 2
H16D H 0.494333 0.074104 0.345131 0.034 Uiso 0.1897(17) 1 calc R U P A 2
H16E H 0.633859 0.123416 0.376259 0.034 Uiso 0.1897(17) 1 calc R U P A 2
H16F H 0.638289 0.072286 0.292195 0.034 Uiso 0.1897(17) 1 calc R U P A 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 H1 1.57(3) . ?
Ge1 Mn1 2.4796(5) . ?
Ge1 C1 2.004(2) . ?
Ge1 C3 2.030(2) . ?
Mn1 P1 2.2316(6) . ?
Mn1 P4 2.2482(7) . ?
Mn1 N1 1.8219(18) . ?
Mn1 P2 2.2340(7) . ?
Mn1 P3 2.2838(8) . ?
Mn1 P2A 2.2861(17) . ?
Mn1 P3A 2.2333(17) . ?
P1 C5 1.8397(15) . ?
P1 C6 1.8375(15) . ?
P1 C7 1.850(2) . ?
P1 C5A 1.8402(18) . ?
P1 C6A 1.8411(18) . ?
P1 C7A 1.839(4) . ?
P4 C14 1.829(2) . ?
P4 C15 1.8439(15) . ?
P4 C16 1.8390(14) . ?
P4 C14A 1.844(4) . ?
P4 C15A 1.8406(18) . ?
P4 C16A 1.8404(17) . ?
N1 N2 1.124(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.504(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
P2 C8 1.849(2) . ?
P2 C9 1.8411(15) . ?
P2 C10 1.8398(15) . ?
P3 C11 1.8434(15) . ?
P3 C12 1.8426(15) . ?
P3 C13 1.847(2) . ?
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 1.547(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 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 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.549(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 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 . ?
P2A C8A 1.848(4) . ?
P2A C9A 1.8415(17) . ?
P2A C10A 1.8421(18) . ?
P3A C11A 1.8411(17) . ?
P3A C12A 1.8414(18) . ?
P3A C13A 1.844(4) . ?
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 1.551(5) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.549(5) . ?
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
Mn1 Ge1 H1 114.9(11) . . ?
C1 Ge1 H1 101.0(11) . . ?
C1 Ge1 Mn1 115.09(9) . . ?
C1 Ge1 C3 100.57(13) . . ?
C3 Ge1 H1 98.4(11) . . ?
C3 Ge1 Mn1 123.31(8) . . ?
P1 Mn1 Ge1 89.12(3) . . ?
P1 Mn1 P4 176.54(2) . . ?
P1 Mn1 P2 84.64(3) . . ?
P1 Mn1 P3 97.95(3) . . ?
P1 Mn1 P2A 84.18(9) . . ?
P1 Mn1 P3A 98.10(10) . . ?
P4 Mn1 Ge1 87.75(3) . . ?
P4 Mn1 P3 83.54(3) . . ?
P4 Mn1 P2A 97.35(9) . . ?
N1 Mn1 Ge1 86.65(6) . . ?
N1 Mn1 P1 89.66(6) . . ?
N1 Mn1 P4 88.69(6) . . ?
N1 Mn1 P2 90.55(6) . . ?
N1 Mn1 P3 171.64(6) . . ?
N1 Mn1 P2A 173.45(10) . . ?
N1 Mn1 P3A 88.36(10) . . ?
P2 Mn1 Ge1 173.18(2) . . ?
P2 Mn1 P4 98.41(3) . . ?
P2 Mn1 P3 93.59(3) . . ?
P3 Mn1 Ge1 89.99(2) . . ?
P2A Mn1 Ge1 91.03(8) . . ?
P3A Mn1 Ge1 171.20(9) . . ?
P3A Mn1 P4 84.89(10) . . ?
P3A Mn1 P2A 94.67(11) . . ?
C5 P1 Mn1 117.09(10) . . ?
C5 P1 C7 99.79(11) . . ?
C6 P1 Mn1 124.03(10) . . ?
C6 P1 C5 100.37(11) . . ?
C6 P1 C7 100.23(12) . . ?
C7 P1 Mn1 111.57(16) . . ?
C5A P1 Mn1 125.7(5) . . ?
C5A P1 C6A 100.1(2) . . ?
C6A P1 Mn1 114.3(7) . . ?
C7A P1 Mn1 112.6(5) . . ?
C7A P1 C5A 100.3(2) . . ?
C7A P1 C6A 100.1(2) . . ?
C14 P4 Mn1 111.61(9) . . ?
C14 P4 C15 101.22(11) . . ?
C14 P4 C16 101.83(12) . . ?
C15 P4 Mn1 120.68(10) . . ?
C16 P4 Mn1 119.91(13) . . ?
C16 P4 C15 98.47(11) . . ?
C14A P4 Mn1 110.1(4) . . ?
C15A P4 Mn1 121.1(6) . . ?
C15A P4 C14A 100.1(2) . . ?
C16A P4 Mn1 121.8(6) . . ?
C16A P4 C14A 99.8(2) . . ?
C16A P4 C15A 100.2(2) . . ?
N2 N1 Mn1 178.75(19) . . ?
Ge1 C1 H1A 108.0 . . ?
Ge1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 Ge1 117.2(2) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ge1 C3 H3A 108.6 . . ?
Ge1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 Ge1 114.84(19) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
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 . . ?
C8 P2 Mn1 110.22(8) . . ?
C9 P2 Mn1 116.06(11) . . ?
C9 P2 C8 100.00(11) . . ?
C10 P2 Mn1 128.74(10) . . ?
C10 P2 C8 99.87(11) . . ?
C10 P2 C9 97.47(17) . . ?
C11 P3 Mn1 124.06(10) . . ?
C11 P3 C13 99.97(11) . . ?
C12 P3 Mn1 122.01(12) . . ?
C12 P3 C11 98.17(13) . . ?
C12 P3 C13 99.38(12) . . ?
C13 P3 Mn1 108.78(8) . . ?
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 110.2 . . ?
P1 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 P1 107.5(2) . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
P2 C8 H8A 109.9 . . ?
P2 C8 H8B 109.9 . . ?
C7 C8 P2 108.9(2) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
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 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 110.2 . . ?
P3 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 P3 107.66(16) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
P4 C14 H14A 110.3 . . ?
P4 C14 H14B 110.3 . . ?
C13 C14 P4 106.92(17) . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
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 . . ?
C8A P2A Mn1 109.7(3) . . ?
C9A P2A Mn1 121.6(5) . . ?
C9A P2A C8A 99.6(2) . . ?
C9A P2A C10A 99.6(2) . . ?
C10A P2A Mn1 122.6(4) . . ?
C10A P2A C8A 99.7(2) . . ?
C11A P3A Mn1 130.4(4) . . ?
C11A P3A C12A 99.9(2) . . ?
C11A P3A C13A 99.9(2) . . ?
C12A P3A Mn1 112.9(5) . . ?
C12A P3A C13A 99.8(2) . . ?
C13A P3A Mn1 109.4(3) . . ?
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 107.5(5) . . ?
C8A C7A H7AA 110.2 . . ?
C8A C7A H7AB 110.2 . . ?
P2A C8A H8AA 109.5 . . ?
P2A C8A H8AB 109.5 . . ?
C7A C8A P2A 110.8(7) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
P2A C9A H9AA 109.5 . . ?
P2A C9A H9AB 109.5 . . ?
P2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P2A C10A H10D 109.5 . . ?
P2A C10A H10E 109.5 . . ?
P2A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
P3A C11A H11D 109.5 . . ?
P3A C11A H11E 109.5 . . ?
P3A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
P3A C12A H12D 109.5 . . ?
P3A C12A H12E 109.5 . . ?
P3A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
P3A C13A H13C 110.1 . . ?
P3A C13A H13D 110.1 . . ?
H13C C13A H13D 108.4 . . ?
C14A C13A P3A 107.9(7) . . ?
C14A C13A H13C 110.1 . . ?
C14A C13A H13D 110.1 . . ?
P4 C14A H14C 110.3 . . ?
P4 C14A H14D 110.3 . . ?
C13A C14A P4 107.2(6) . . ?
C13A C14A H14C 110.3 . . ?
C13A C14A H14D 110.3 . . ?
H14C C14A H14D 108.5 . . ?
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
Mn1 P1 C7 C8 34.3(3) . . . . ?
Mn1 P1 C7A C8A -35.7(13) . . . . ?
Mn1 P4 C14 C13 38.0(2) . . . . ?
Mn1 P4 C14A C13A -37.4(12) . . . . ?
Mn1 P2 C8 C7 37.8(2) . . . . ?
Mn1 P3 C13 C14 42.04(18) . . . . ?
Mn1 P2A C8A C7A -32.6(9) . . . . ?
Mn1 P3A C13A C14A -40.8(8) . . . . ?
P1 C7 C8 P2 -44.0(3) . . . . ?
P1 C7A C8A P2A 42.0(13) . . . . ?
P3 C13 C14 P4 -49.3(2) . . . . ?
C5 P1 C7 C8 158.7(3) . . . . ?
C6 P1 C7 C8 -98.7(3) . . . . ?
C9 P2 C8 C7 -84.9(2) . . . . ?
C10 P2 C8 C7 175.6(2) . . . . ?
C11 P3 C13 C14 173.37(18) . . . . ?
C12 P3 C13 C14 -86.5(2) . . . . ?
C15 P4 C14 C13 -91.6(2) . . . . ?
C16 P4 C14 C13 167.2(2) . . . . ?
P3A C13A C14A P4 48.2(12) . . . . ?
C5A P1 C7A C8A -171.6(12) . . . . ?
C6A P1 C7A C8A 86.1(12) . . . . ?
C9A P2A C8A C7A 96.0(9) . . . . ?
C10A P2A C8A C7A -162.5(9) . . . . ?
C11A P3A C13A C14A 179.8(8) . . . . ?
C12A P3A C13A C14A 77.8(8) . . . . ?
C15A P4 C14A C13A 91.1(12) . . . . ?
C16A P4 C14A C13A -166.6(12) . . . . ?

_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_MnGeHPh2_N2_cis
_database_code_depnum_ccdc_archive 'CCDC 2447499'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H43 Ge Mn N2 P4'
_chemical_formula_sum            'C24 H43 Ge Mn N2 P4'
_chemical_formula_weight         611.01
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.636(2)
_cell_length_b                   10.981(3)
_cell_length_c                   14.658(3)
_cell_angle_alpha                71.401(12)
_cell_angle_beta                 83.524(16)
_cell_angle_gamma                77.39(2)
_cell_volume                     1433.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0375 before and 0.0225 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16604
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.618
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
422 frames, detector distance = 100.0 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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6864
_reflns_number_total             7994
_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         0.990
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     311
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mn1-P2 \\sim Mn1-P2A \\sim Mn1-P4 \\sim Mn1-P4A
 with sigma of 0.005
 Mn1-P3 \\sim Mn1-P3A
 with sigma of 0.005
 Mn1-P2 \\sim Mn1-P2A
 with sigma of 0.005
 P1-C13 \\sim P1-C14 \\sim P2-C17 \\sim P2-C18 \\sim P3-C19 \\sim P3-C20 \\sim
P4-C23 \\sim P4-C24 \\sim P1A-
 C13A \\sim P1A-C14A \\sim P2A-C17A \\sim P2A-C18A \\sim P3A-C19A \\sim
P3A-C20A \\sim P4A-C23A \\sim P4A-
 C24A
 with sigma of 0.005
 P1-C15 \\sim P2-C16 \\sim P3-C21 \\sim P4-C22 \\sim P1A-C15A \\sim P2A-C16A
\\sim P3A-C21A \\sim P4A-C22A
 with sigma of 0.005
 C15-C16 \\sim C21-C22 \\sim C15A-C16A \\sim C21A-C22A
 with sigma of 0.005
 C13-C14 \\sim C17-C18 \\sim C19-C20 \\sim C23-C24 \\sim C13A-C14A \\sim
C17A-C18A \\sim C19A-C20A 
 C23A-C24A
 with sigma of 0.01
 C15-C13 \\sim C15-C14 \\sim C16-C17 \\sim C16-C18 \\sim C21-C19 \\sim C21-C20
\\sim C22-C23 \\sim C22-C24
 \\sim C15A-C13A \\sim C15A-C14A \\sim C16A-C17A \\sim C16A-C18A \\sim
C21A-C19A \\sim C21A-C20A \\sim C22A-
 C23A \\sim C22A-C24A
 with sigma of 0.01
 P1-P2 \\sim P1A-P2A
 with sigma of 0.01
 P3-P4 \\sim P3A-P4A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(P3) = Uanis(P3A)
Uanis(P4) = Uanis(P4A)
Uanis(P1A) = Uanis(P1)
Uanis(P2) = Uanis(P2A)
Uanis(C23) = Uanis(C18A)
Uanis(C16A) = Uanis(C24)
Uanis(C17A) = Uanis(C22)
Uanis(C21) = Uanis(C21A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C18) = Uanis(C22A)
Uanis(C17) = Uanis(C23A)
Uanis(C16) = Uanis(C24A)
Uanis(C15) = Uanis(C15A)
Uanis(C14A) = Uanis(C13)
Uanis(C14) = Uanis(C13A)
4. Others
 Sof(P1A)=Sof(P2A)=Sof(P3A)=Sof(P4A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15C)=Sof(H15D)=
 Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(P3)=Sof(P4)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15A(H15C,H15D), C16(H16A,H16B), C16A(H16C,H16D), C21(H21A,
 H21B), C21A(H21C,H21D), C22(H22A,H22B), C22A(H22C,H22D)
5.b 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)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C14(H14A,H14B,H14C), C14A(H14D,
 H14E,H14F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C),
 C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B,
 H20C), C20A(H20D,H20E,H20F), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F),
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_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 0.62358(2) 0.59462(2) 0.27816(2) 0.01748(6) Uani 1 1 d . . . . .
Mn1 Mn 0.62285(3) 0.82952(3) 0.25363(2) 0.01569(7) Uani 1 1 d D . . . .
P1 P 0.61515(8) 1.04904(6) 0.20717(6) 0.02131(15) Uani 0.8897(16) 1 d D . P A 1
P1A P 0.5850(7) 1.0399(5) 0.2441(5) 0.02131(15) Uani 0.1103(16) 1 d D . P A 2
P2 P 0.82586(14) 0.8251(2) 0.16192(10) 0.0277(3) Uani 0.8897(16) 1 d D . P A 1
P2A P 0.4167(6) 0.8215(8) 0.3363(5) 0.0277(3) Uani 0.1103(16) 1 d D . P A 2
P3 P 0.74260(8) 0.77937(7) 0.38902(5) 0.01982(15) Uani 0.8897(16) 1 d D . P A 1
P3A P 0.7867(6) 0.7551(6) 0.3717(4) 0.01982(15) Uani 0.1103(16) 1 d D . P A 2
P4 P 0.42941(7) 0.83152(7) 0.35614(5) 0.01821(15) Uani 0.8897(16) 1 d D . P A 1
P4A P 0.8217(8) 0.8158(19) 0.1587(7) 0.01821(15) Uani 0.1103(16) 1 d D . P A 2
N1 N 0.5051(2) 0.86411(19) 0.15415(15) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.4282(3) 0.8895(2) 0.09594(18) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.7859(2) 0.4590(2) 0.25026(18) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.8205(2) 0.4541(2) 0.15600(19) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.769073 0.518328 0.104664 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9283(3) 0.3577(2) 0.1351(2) 0.0310(5) Uani 1 1 d . . . . .
H3 H 0.950866 0.357899 0.070248 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0023(3) 0.2618(2) 0.2094(2) 0.0353(6) Uani 1 1 d . . . . .
H4 H 1.075142 0.195372 0.195787 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9699(3) 0.2631(2) 0.3032(2) 0.0349(6) Uani 1 1 d . . . . .
H5 H 1.020600 0.197449 0.354185 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8626(2) 0.3608(2) 0.3237(2) 0.0281(5) Uani 1 1 d . . . . .
H6 H 0.841473 0.360362 0.388651 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4753(2) 0.5528(2) 0.21376(16) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.4626(2) 0.5959(2) 0.11448(16) 0.0214(4) Uani 1 1 d . . . . .
H8 H 0.524707 0.649901 0.075099 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3609(2) 0.5620(2) 0.07076(17) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.354630 0.592984 0.002714 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2693(2) 0.4829(2) 0.1272(2) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.200153 0.459460 0.098009 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2796(2) 0.4385(2) 0.2262(2) 0.0286(5) Uani 1 1 d . . . . .
H11 H 0.217165 0.384617 0.265322 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3818(2) 0.4729(2) 0.26874(17) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.388000 0.441306 0.336785 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4643(3) 1.1589(2) 0.1387(2) 0.0318(6) Uani 0.8897(16) 1 d D . P A 1
H13A H 0.449218 1.127355 0.085821 0.048 Uiso 0.8897(16) 1 calc R U P A 1
H13B H 0.484603 1.247447 0.112403 0.048 Uiso 0.8897(16) 1 calc R U P A 1
H13C H 0.378378 1.160411 0.181399 0.048 Uiso 0.8897(16) 1 calc R U P A 1
H1 H 0.590(3) 0.510(3) 0.389(2) 0.038 Uiso 1 1 d . U . . .
C13A C 0.5803(17) 1.1566(14) 0.1220(6) 0.0275(6) Uani 0.1103(16) 1 d D . P A 2
H13D H 0.668143 1.133740 0.085172 0.041 Uiso 0.1103(16) 1 calc R U P A 2
H13E H 0.572108 1.245328 0.125896 0.041 Uiso 0.1103(16) 1 calc R U P A 2
H13F H 0.498316 1.152860 0.089736 0.041 Uiso 0.1103(16) 1 calc R U P A 2
C14 C 0.6320(3) 1.1458(2) 0.28552(19) 0.0275(6) Uani 0.8897(16) 1 d D . P A 1
H14A H 0.560621 1.131978 0.339063 0.041 Uiso 0.8897(16) 1 calc R U P A 1
H14B H 0.617055 1.238824 0.248333 0.041 Uiso 0.8897(16) 1 calc R U P A 1
H14C H 0.727458 1.118092 0.310998 0.041 Uiso 0.8897(16) 1 calc R U P A 1
C14A C 0.6786(19) 1.1230(18) 0.3014(13) 0.0318(6) Uani 0.1103(16) 1 d D . P A 2
H14D H 0.703619 1.066029 0.366257 0.048 Uiso 0.1103(16) 1 calc R U P A 2
H14E H 0.616647 1.204802 0.305617 0.048 Uiso 0.1103(16) 1 calc R U P A 2
H14F H 0.765483 1.142475 0.262837 0.048 Uiso 0.1103(16) 1 calc R U P A 2
C15 C 0.7619(3) 1.0901(3) 0.11530(19) 0.0312(6) Uani 0.8897(16) 1 d D . P A 1
H15A H 0.729184 1.104902 0.050322 0.037 Uiso 0.8897(16) 1 calc R U P A 1
H15B H 0.787972 1.171883 0.116637 0.037 Uiso 0.8897(16) 1 calc R U P A 1
C15A C 0.4003(10) 1.0861(14) 0.2893(11) 0.0312(6) Uani 0.1103(16) 1 d D . P A 2
H15C H 0.390256 1.165049 0.310061 0.037 Uiso 0.1103(16) 1 calc R U P A 2
H15D H 0.333254 1.105709 0.237691 0.037 Uiso 0.1103(16) 1 calc R U P A 2
C16 C 0.8928(5) 0.9788(3) 0.1354(4) 0.0388(7) Uani 0.8897(16) 1 d D . P A 1
H16A H 0.942289 0.978561 0.191092 0.047 Uiso 0.8897(16) 1 calc R U P A 1
H16B H 0.960219 0.989221 0.078532 0.047 Uiso 0.8897(16) 1 calc R U P A 1
C16A C 0.367(2) 0.9707(10) 0.3746(10) 0.0304(6) Uani 0.1103(16) 1 d D . P A 2
H16C H 0.264546 0.985829 0.393814 0.036 Uiso 0.1103(16) 1 calc R U P A 2
H16D H 0.422240 0.960995 0.430407 0.036 Uiso 0.1103(16) 1 calc R U P A 2
C17 C 0.8105(4) 0.8218(4) 0.03871(19) 0.0336(7) Uani 0.8897(16) 1 d D . P A 1
H17A H 0.901636 0.829762 0.002478 0.050 Uiso 0.8897(16) 1 calc R U P A 1
H17B H 0.736346 0.894908 0.006655 0.050 Uiso 0.8897(16) 1 calc R U P A 1
H17C H 0.785203 0.738901 0.041411 0.050 Uiso 0.8897(16) 1 calc R U P A 1
C17A C 0.2686(16) 0.8431(18) 0.2609(11) 0.0282(5) Uani 0.1103(16) 1 d D . P A 2
H17D H 0.250263 0.933085 0.217596 0.042 Uiso 0.1103(16) 1 calc R U P A 2
H17E H 0.183199 0.825733 0.302053 0.042 Uiso 0.1103(16) 1 calc R U P A 2
H17F H 0.293118 0.781856 0.222779 0.042 Uiso 0.1103(16) 1 calc R U P A 2
C18 C 0.9899(3) 0.7043(4) 0.1943(2) 0.0362(7) Uani 0.8897(16) 1 d D . P A 1
H18A H 0.974724 0.617989 0.196412 0.054 Uiso 0.8897(16) 1 calc R U P A 1
H18B H 1.016954 0.700672 0.257701 0.054 Uiso 0.8897(16) 1 calc R U P A 1
H18C H 1.066074 0.729302 0.146103 0.054 Uiso 0.8897(16) 1 calc R U P A 1
C18A C 0.3632(19) 0.6986(11) 0.4444(9) 0.0360(7) Uani 0.1103(16) 1 d D . P A 2
H18D H 0.360067 0.619139 0.428416 0.054 Uiso 0.1103(16) 1 calc R U P A 2
H18E H 0.268779 0.733256 0.468498 0.054 Uiso 0.1103(16) 1 calc R U P A 2
H18F H 0.432236 0.677659 0.494009 0.054 Uiso 0.1103(16) 1 calc R U P A 2
C19 C 0.8876(3) 0.8582(3) 0.4011(3) 0.0327(7) Uani 0.8897(16) 1 d D . P A 1
H19A H 0.971008 0.833686 0.361223 0.049 Uiso 0.8897(16) 1 calc R U P A 1
H19B H 0.912718 0.829284 0.468644 0.049 Uiso 0.8897(16) 1 calc R U P A 1
H19C H 0.855861 0.953595 0.379759 0.049 Uiso 0.8897(16) 1 calc R U P A 1
C19A C 0.7551(19) 0.6414(15) 0.4914(8) 0.0327(7) Uani 0.1103(16) 1 d D . P A 2
H19D H 0.755567 0.554921 0.485467 0.049 Uiso 0.1103(16) 1 calc R U P A 2
H19E H 0.662617 0.674256 0.519040 0.049 Uiso 0.1103(16) 1 calc R U P A 2
H19F H 0.830419 0.634379 0.533585 0.049 Uiso 0.1103(16) 1 calc R U P A 2
C20 C 0.8275(3) 0.6100(2) 0.4495(2) 0.0334(6) Uani 0.8897(16) 1 d D . P A 1
H20A H 0.870133 0.606285 0.508166 0.050 Uiso 0.8897(16) 1 calc R U P A 1
H20B H 0.901852 0.578979 0.406179 0.050 Uiso 0.8897(16) 1 calc R U P A 1
H20C H 0.756033 0.554214 0.466371 0.050 Uiso 0.8897(16) 1 calc R U P A 1
C20A C 0.867(2) 0.8670(19) 0.4100(17) 0.0334(6) Uani 0.1103(16) 1 d D . P A 2
H20D H 0.796299 0.912235 0.447621 0.050 Uiso 0.1103(16) 1 calc R U P A 2
H20E H 0.900190 0.931480 0.353050 0.050 Uiso 0.1103(16) 1 calc R U P A 2
H20F H 0.948170 0.816810 0.449668 0.050 Uiso 0.1103(16) 1 calc R U P A 2
C21 C 0.6184(3) 0.8143(3) 0.48730(17) 0.0267(5) Uani 0.8897(16) 1 d D . P A 1
H21A H 0.660860 0.767086 0.550468 0.032 Uiso 0.8897(16) 1 calc R U P A 1
H21B H 0.597999 0.909354 0.479524 0.032 Uiso 0.8897(16) 1 calc R U P A 1
C21A C 0.9486(14) 0.6582(16) 0.3293(10) 0.0267(5) Uani 0.1103(16) 1 d D . P A 2
H21C H 1.032061 0.667507 0.358365 0.032 Uiso 0.1103(16) 1 calc R U P A 2
H21D H 0.941189 0.564636 0.353189 0.032 Uiso 0.1103(16) 1 calc R U P A 2
C22 C 0.4813(3) 0.7687(3) 0.48217(16) 0.0282(5) Uani 0.8897(16) 1 d D . P A 1
H22A H 0.404983 0.802497 0.524044 0.034 Uiso 0.8897(16) 1 calc R U P A 1
H22B H 0.497155 0.671800 0.504443 0.034 Uiso 0.8897(16) 1 calc R U P A 1
C22A C 0.976(2) 0.696(3) 0.2197(10) 0.0362(7) Uani 0.1103(16) 1 d D . P A 2
H22C H 0.991940 0.617238 0.198400 0.043 Uiso 0.1103(16) 1 calc R U P A 2
H22D H 1.062174 0.735248 0.201685 0.043 Uiso 0.1103(16) 1 calc R U P A 2
C23 C 0.3037(3) 0.9842(3) 0.3559(2) 0.0360(7) Uani 0.8897(16) 1 d D . P A 1
H23A H 0.356725 1.050711 0.356303 0.054 Uiso 0.8897(16) 1 calc R U P A 1
H23B H 0.239233 0.967709 0.413224 0.054 Uiso 0.8897(16) 1 calc R U P A 1
H23C H 0.248376 1.015508 0.297910 0.054 Uiso 0.8897(16) 1 calc R U P A 1
C23A C 0.851(3) 0.797(3) 0.0376(11) 0.0336(7) Uani 0.1103(16) 1 d D . P A 2
H23D H 0.953122 0.774778 0.022797 0.050 Uiso 0.1103(16) 1 calc R U P A 2
H23E H 0.809840 0.879430 -0.009785 0.050 Uiso 0.1103(16) 1 calc R U P A 2
H23F H 0.804739 0.727046 0.034979 0.050 Uiso 0.1103(16) 1 calc R U P A 2
C24 C 0.2941(3) 0.7340(3) 0.3607(2) 0.0304(6) Uani 0.8897(16) 1 d D . P A 1
H24A H 0.253870 0.760182 0.297232 0.046 Uiso 0.8897(16) 1 calc R U P A 1
H24B H 0.218260 0.748989 0.408583 0.046 Uiso 0.8897(16) 1 calc R U P A 1
H24C H 0.338370 0.640802 0.378651 0.046 Uiso 0.8897(16) 1 calc R U P A 1
C24A C 0.887(5) 0.969(2) 0.133(3) 0.0388(7) Uani 0.1103(16) 1 d D . P A 2
H24D H 0.888708 0.989646 0.192944 0.058 Uiso 0.1103(16) 1 calc R U P A 2
H24E H 0.823866 1.040280 0.088585 0.058 Uiso 0.1103(16) 1 calc R U P A 2
H24F H 0.983496 0.959022 0.103043 0.058 Uiso 0.1103(16) 1 calc R U P A 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 2.4867(7) . ?
Ge1 C1 2.014(2) . ?
Ge1 C7 2.003(2) . ?
Ge1 H1 1.62(3) . ?
Mn1 P1 2.2729(9) . ?
Mn1 P1A 2.220(5) . ?
Mn1 P2 2.2458(10) . ?
Mn1 P2A 2.211(4) . ?
Mn1 P3 2.2617(8) . ?
Mn1 P3A 2.304(4) . ?
Mn1 P4 2.2593(8) . ?
Mn1 P4A 2.244(4) . ?
Mn1 N1 1.841(2) . ?
P1 C13 1.835(2) . ?
P1 C14 1.835(2) . ?
P1 C15 1.865(2) . ?
P1A C13A 1.837(4) . ?
P1A C14A 1.836(4) . ?
P1A C15A 1.849(4) . ?
P2 C16 1.848(2) . ?
P2 C17 1.841(2) . ?
P2 C18 1.826(2) . ?
P2A C16A 1.847(4) . ?
P2A C17A 1.831(4) . ?
P2A C18A 1.831(4) . ?
P3 C19 1.848(2) . ?
P3 C20 1.833(2) . ?
P3 C21 1.849(2) . ?
P3A C19A 1.838(4) . ?
P3A C20A 1.838(4) . ?
P3A C21A 1.853(4) . ?
P4 C22 1.839(2) . ?
P4 C23 1.841(2) . ?
P4 C24 1.843(2) . ?
P4A C22A 1.849(4) . ?
P4A C23A 1.836(4) . ?
P4A C24A 1.837(4) . ?
N1 N2 1.121(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C12 1.400(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.532(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(3) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.532(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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 H1 114.8(11) . . ?
C1 Ge1 Mn1 127.52(6) . . ?
C1 Ge1 H1 96.1(11) . . ?
C7 Ge1 Mn1 117.56(6) . . ?
C7 Ge1 C1 96.39(8) . . ?
C7 Ge1 H1 99.0(12) . . ?
P1 Mn1 Ge1 171.13(2) . . ?
P1A Mn1 Ge1 170.11(17) . . ?
P1A Mn1 P3A 97.1(2) . . ?
P1A Mn1 P4A 100.0(6) . . ?
P2 Mn1 Ge1 92.73(6) . . ?
P2 Mn1 P1 84.15(7) . . ?
P2 Mn1 P3 91.84(6) . . ?
P2 Mn1 P4 175.33(5) . . ?
P2A Mn1 Ge1 82.9(2) . . ?
P2A Mn1 P1A 87.2(2) . . ?
P2A Mn1 P3A 103.4(3) . . ?
P2A Mn1 P4A 170.7(5) . . ?
P3 Mn1 Ge1 91.59(3) . . ?
P3 Mn1 P1 96.80(3) . . ?
P3A Mn1 Ge1 86.01(16) . . ?
P4 Mn1 Ge1 87.84(3) . . ?
P4 Mn1 P1 95.95(4) . . ?
P4 Mn1 P3 83.52(4) . . ?
P4A Mn1 Ge1 89.7(5) . . ?
P4A Mn1 P3A 81.6(3) . . ?
N1 Mn1 Ge1 85.95(6) . . ?
N1 Mn1 P1 86.09(7) . . ?
N1 Mn1 P1A 91.68(17) . . ?
N1 Mn1 P2 95.46(9) . . ?
N1 Mn1 P2A 80.5(2) . . ?
N1 Mn1 P3 172.40(8) . . ?
N1 Mn1 P3A 170.54(17) . . ?
N1 Mn1 P4 89.20(8) . . ?
N1 Mn1 P4A 93.4(3) . . ?
C13 P1 Mn1 118.66(9) . . ?
C13 P1 C14 98.67(13) . . ?
C13 P1 C15 98.98(14) . . ?
C14 P1 Mn1 126.20(10) . . ?
C14 P1 C15 100.53(13) . . ?
C15 P1 Mn1 109.36(9) . . ?
C13A P1A Mn1 116.2(6) . . ?
C13A P1A C15A 100.6(4) . . ?
C14A P1A Mn1 129.1(7) . . ?
C14A P1A C13A 98.5(4) . . ?
C14A P1A C15A 100.4(4) . . ?
C15A P1A Mn1 107.8(6) . . ?
C16 P2 Mn1 111.4(2) . . ?
C17 P2 Mn1 115.70(14) . . ?
C17 P2 C16 100.28(15) . . ?
C18 P2 Mn1 125.18(13) . . ?
C18 P2 C16 100.64(15) . . ?
C18 P2 C17 100.01(16) . . ?
C16A P2A Mn1 107.2(6) . . ?
C17A P2A Mn1 112.9(7) . . ?
C17A P2A C16A 101.1(4) . . ?
C18A P2A Mn1 131.2(7) . . ?
C18A P2A C16A 101.1(4) . . ?
C18A P2A C17A 99.2(4) . . ?
C19 P3 Mn1 124.86(13) . . ?
C19 P3 C21 99.62(13) . . ?
C20 P3 Mn1 120.85(10) . . ?
C20 P3 C19 97.24(15) . . ?
C20 P3 C21 100.11(13) . . ?
C21 P3 Mn1 109.81(9) . . ?
C19A P3A Mn1 123.0(7) . . ?
C19A P3A C20A 98.2(4) . . ?
C19A P3A C21A 100.3(4) . . ?
C20A P3A Mn1 122.3(9) . . ?
C20A P3A C21A 100.1(4) . . ?
C21A P3A Mn1 108.9(6) . . ?
C22 P4 Mn1 111.01(9) . . ?
C22 P4 C23 101.39(14) . . ?
C22 P4 C24 100.61(13) . . ?
C23 P4 Mn1 121.92(11) . . ?
C23 P4 C24 96.49(14) . . ?
C24 P4 Mn1 121.70(9) . . ?
C22A P4A Mn1 114.2(8) . . ?
C23A P4A Mn1 130.8(13) . . ?
C23A P4A C22A 100.8(4) . . ?
C23A P4A C24A 98.3(4) . . ?
C24A P4A Mn1 107.7(18) . . ?
C24A P4A C22A 100.3(4) . . ?
N2 N1 Mn1 176.2(2) . . ?
C2 C1 Ge1 120.84(17) . . ?
C6 C1 Ge1 122.12(19) . . ?
C6 C1 C2 116.9(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 Ge1 122.97(16) . . ?
C8 C7 C12 116.92(19) . . ?
C12 C7 Ge1 120.07(16) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
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 . . ?
P1A C13A H13D 109.5 . . ?
P1A C13A H13E 109.5 . . ?
P1A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
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 . . ?
P1A C14A H14D 109.5 . . ?
P1A C14A H14E 109.5 . . ?
P1A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 P1 110.6(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
P1A C15A H15C 110.1 . . ?
P1A C15A H15D 110.1 . . ?
H15C C15A H15D 108.4 . . ?
C16A C15A P1A 107.9(10) . . ?
C16A C15A H15C 110.1 . . ?
C16A C15A H15D 110.1 . . ?
P2 C16 H16A 110.5 . . ?
P2 C16 H16B 110.5 . . ?
C15 C16 P2 106.3(3) . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
P2A C16A H16C 110.2 . . ?
P2A C16A H16D 110.2 . . ?
C15A C16A P2A 107.8(10) . . ?
C15A C16A H16C 110.2 . . ?
C15A C16A H16D 110.2 . . ?
H16C C16A H16D 108.5 . . ?
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 . . ?
P2A C17A H17D 109.5 . . ?
P2A C17A H17E 109.5 . . ?
P2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
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 . . ?
P2A C18A H18D 109.5 . . ?
P2A C18A H18E 109.5 . . ?
P2A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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 . . ?
P3A C19A H19D 109.5 . . ?
P3A C19A H19E 109.5 . . ?
P3A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
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 . . ?
P3A C20A H20D 109.5 . . ?
P3A C20A H20E 109.5 . . ?
P3A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P3 C21 H21A 110.2 . . ?
P3 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 P3 107.63(16) . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
P3A C21A H21C 108.5 . . ?
P3A C21A H21D 108.5 . . ?
H21C C21A H21D 107.5 . . ?
C22A C21A P3A 115.1(11) . . ?
C22A C21A H21C 108.5 . . ?
C22A C21A H21D 108.5 . . ?
P4 C22 H22A 110.1 . . ?
P4 C22 H22B 110.1 . . ?
C21 C22 P4 107.97(16) . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
P4A C22A H22C 109.6 . . ?
P4A C22A H22D 109.6 . . ?
C21A C22A P4A 110.4(12) . . ?
C21A C22A H22C 109.6 . . ?
C21A C22A H22D 109.6 . . ?
H22C C22A H22D 108.1 . . ?
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 . . ?
P4A C23A H23D 109.5 . . ?
P4A C23A H23E 109.5 . . ?
P4A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
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 . . ?
P4A C24A H24D 109.5 . . ?
P4A C24A H24E 109.5 . . ?
P4A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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 -177.15(17) . . . . ?
Ge1 C1 C6 C5 176.44(18) . . . . ?
Ge1 C7 C8 C9 177.95(16) . . . . ?
Ge1 C7 C12 C11 -178.17(17) . . . . ?
Mn1 P1 C15 C16 -33.4(2) . . . . ?
Mn1 P1A C15A C16A 37.8(12) . . . . ?
Mn1 P2 C16 C15 -40.5(4) . . . . ?
Mn1 P2A C16A C15A 42.4(12) . . . . ?
Mn1 P3 C21 C22 41.3(2) . . . . ?
Mn1 P3A C21A C22A 28(2) . . . . ?
Mn1 P4 C22 C21 36.4(2) . . . . ?
Mn1 P4A C22A C21A -16(3) . . . . ?
P1 C15 C16 P2 45.3(3) . . . . ?
P1A C15A C16A P2A -50.4(14) . . . . ?
P3 C21 C22 P4 -47.6(2) . . . . ?
P3A C21A C22A P4A -8(3) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C13 P1 C15 C16 -158.1(2) . . . . ?
C13A P1A C15A C16A 159.9(12) . . . . ?
C14 P1 C15 C16 101.2(2) . . . . ?
C14A P1A C15A C16A -99.3(12) . . . . ?
C17 P2 C16 C15 82.5(3) . . . . ?
C17A P2A C16A C15A -76.0(13) . . . . ?
C18 P2 C16 C15 -175.2(3) . . . . ?
C18A P2A C16A C15A -177.8(12) . . . . ?
C19 P3 C21 C22 173.9(2) . . . . ?
C19A P3A C21A C22A 158(2) . . . . ?
C20 P3 C21 C22 -86.9(2) . . . . ?
C20A P3A C21A C22A -102(2) . . . . ?
C23 P4 C22 C21 -94.6(2) . . . . ?
C23A P4A C22A C21A -160(3) . . . . ?
C24 P4 C22 C21 166.53(18) . . . . ?
C24A P4A C22A C21A 99(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
