#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:01:33 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560851
loop_
_publ_author_name
'Keil, Philip M.'
'Szilvási, Tibor'
'Hadlington, Terrance J.'
_publ_section_title
;
 Reversible metathesis of ammonia in an acyclic germylene--Ni0 complex
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5582
_journal_page_last               5590
_journal_paper_doi               10.1039/D1SC00450F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C73 H69 Br Ge N Ni P3 Si'
_chemical_formula_sum            'C73 H69 Br Ge N Ni P3 Si'
_chemical_formula_weight         1292.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.60(3)
_cell_angle_beta                 92.00(3)
_cell_angle_gamma                91.30(3)
_cell_formula_units_Z            2
_cell_length_a                   12.680(3)
_cell_length_b                   15.530(3)
_cell_length_c                   19.470(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      1.92
_cell_volume                     3787.1(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56477
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.663
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            purple-brown
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The unit cell contains two hexane molecules and two toluene molecules (one each per asymmetric unit) which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         15676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0531
_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)+(0.1019P)²+1.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11572
_reflns_number_total             15676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00450f2.cif
_cod_data_source_block           compound_4-Br
_cod_depositor_comments
'Adding full bibliography for 1560843--1560857.cif.'
_cod_original_cell_volume        3787.1(13)
_cod_database_code               1560851
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.69178(3) 0.01716(2) 0.21758(2) 0.01801(11) Uani 1 1 d . . . . .
Ni1 Ni 0.71474(3) -0.12378(3) 0.21073(2) 0.01669(12) Uani 1 1 d . . . . .
Br1 Br 0.55391(4) 0.09018(3) 0.16586(3) 0.04402(14) Uani 1 1 d . . . . .
P1 P 0.83030(7) -0.11779(6) 0.29892(5) 0.0188(2) Uani 1 1 d . . . . .
Si1 Si 0.86236(8) 0.09667(6) 0.33095(5) 0.0191(2) Uani 1 1 d . . . . .
P3 P 0.55249(7) -0.17907(6) 0.21271(5) 0.0191(2) Uani 1 1 d . . . . .
P2 P 0.78833(7) -0.18389(6) 0.11506(5) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.7609(2) 0.11409(19) 0.27086(15) 0.0194(6) Uani 1 1 d . . . . .
C25 C 0.9144(3) -0.0169(2) 0.30923(19) 0.0199(7) Uani 1 1 d . . . . .
H25A H 0.951743 -0.018103 0.265295 0.024 Uiso 1 1 calc R U . . .
H25B H 0.969011 -0.022931 0.345674 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8799(3) 0.1768(3) 0.1605(2) 0.0269(8) Uani 1 1 d . . . . .
H10 H 0.899893 0.127778 0.185782 0.032 Uiso 1 1 calc R U . . .
C1 C 0.7456(3) 0.2029(2) 0.25801(19) 0.0221(8) Uani 1 1 d . . . . .
C68 C 0.4541(3) -0.1029(2) 0.25323(19) 0.0200(7) Uani 1 1 d . . . . .
C38 C 0.9314(3) -0.1623(2) 0.10689(18) 0.0224(8) Uani 1 1 d . . . . .
C44 C 0.7469(3) -0.1567(2) 0.02864(19) 0.0208(7) Uani 1 1 d . . . . .
C50 C 0.7719(3) -0.3038(2) 0.10247(19) 0.0220(8) Uani 1 1 d . . . . .
C32 C 0.7901(3) -0.1261(2) 0.38865(19) 0.0224(8) Uani 1 1 d . . . . .
C51 C 0.8367(3) -0.3534(2) 0.1413(2) 0.0253(8) Uani 1 1 d . . . . .
H51 H 0.894421 -0.325929 0.169319 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7213(3) 0.0784(3) 0.4405(2) 0.0281(9) Uani 1 1 d . . . . .
H14 H 0.678128 0.045436 0.404662 0.034 Uiso 1 1 calc R U . . .
C56 C 0.4837(3) -0.2198(2) 0.12843(19) 0.0221(8) Uani 1 1 d . . . . .
C13 C 0.8170(3) 0.1151(3) 0.4232(2) 0.0249(8) Uani 1 1 d . . . . .
C62 C 0.5332(3) -0.2719(2) 0.2614(2) 0.0257(8) Uani 1 1 d . . . . .
C33 C 0.8606(3) -0.1075(3) 0.4462(2) 0.0294(9) Uani 1 1 d . . . . .
H33 H 0.929102 -0.084044 0.440668 0.035 Uiso 1 1 calc R U . . .
C24 C 1.0761(3) 0.1458(3) 0.3007(2) 0.0280(9) Uani 1 1 d . . . . .
H24 H 1.084951 0.085461 0.285535 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6946(3) -0.0805(3) 0.0235(2) 0.0260(8) Uani 1 1 d . . . . .
H45 H 0.674849 -0.044279 0.064540 0.031 Uiso 1 1 calc R U . . .
C71 C 0.3104(3) 0.0120(3) 0.3207(2) 0.0323(9) Uani 1 1 d . . . . .
H71 H 0.261242 0.050466 0.343796 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9664(3) -0.0746(3) 0.1206(2) 0.0259(8) Uani 1 1 d . . . . .
H39 H 0.917677 -0.030888 0.135976 0.031 Uiso 1 1 calc R U . . .
C49 C 0.7752(3) -0.2091(3) -0.0329(2) 0.0282(9) Uani 1 1 d . . . . .
H49 H 0.811500 -0.261426 -0.030422 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9778(3) 0.1745(3) 0.3257(2) 0.0260(8) Uani 1 1 d . . . . .
C73 C 0.4841(3) -0.0465(2) 0.3140(2) 0.0248(8) Uani 1 1 d . . . . .
H73 H 0.554423 -0.047052 0.332335 0.030 Uiso 1 1 calc R U . . .
C72 C 0.4131(3) 0.0105(3) 0.3483(2) 0.0279(8) Uani 1 1 d . . . . .
H72 H 0.434467 0.047853 0.389960 0.034 Uiso 1 1 calc R U . . .
C55 C 0.6870(3) -0.3453(3) 0.0630(2) 0.0266(8) Uani 1 1 d . . . . .
H55 H 0.642817 -0.312669 0.036672 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8071(3) 0.2344(2) 0.2061(2) 0.0250(8) Uani 1 1 d . . . . .
C37 C 0.6906(3) -0.1599(3) 0.3981(2) 0.0279(9) Uani 1 1 d . . . . .
H37 H 0.641678 -0.172258 0.359610 0.033 Uiso 1 1 calc R U . . .
C43 C 1.0045(3) -0.2255(3) 0.0836(2) 0.0284(9) Uani 1 1 d . . . . .
H43 H 0.982260 -0.284973 0.072360 0.034 Uiso 1 1 calc R U . . .
C57 C 0.4800(3) -0.1647(3) 0.0787(2) 0.0282(9) Uani 1 1 d . . . . .
H57 H 0.508859 -0.107080 0.089718 0.034 Uiso 1 1 calc R U . . .
C70 C 0.2794(3) -0.0417(3) 0.2602(2) 0.0342(10) Uani 1 1 d . . . . .
H70 H 0.209679 -0.039125 0.241285 0.041 Uiso 1 1 calc R U . . .
C69 C 0.3501(3) -0.1002(3) 0.2265(2) 0.0272(8) Uani 1 1 d . . . . .
H69 H 0.327743 -0.138126 0.185438 0.033 Uiso 1 1 calc R U . . .
C47 C 0.6983(3) -0.1084(3) -0.1013(2) 0.0338(10) Uani 1 1 d . . . . .
H47 H 0.681575 -0.091636 -0.145317 0.041 Uiso 1 1 calc R U . . .
C42 C 1.1100(3) -0.2012(3) 0.0768(2) 0.0356(10) Uani 1 1 d . . . . .
H42 H 1.159549 -0.244687 0.062599 0.043 Uiso 1 1 calc R U . . .
C52 C 0.8162(3) -0.4422(3) 0.1385(2) 0.0321(9) Uani 1 1 d . . . . .
H52 H 0.860590 -0.475351 0.164203 0.039 Uiso 1 1 calc R U . . .
C61 C 0.4372(3) -0.3037(3) 0.1122(2) 0.0334(9) Uani 1 1 d . . . . .
H61 H 0.437200 -0.341853 0.146037 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5984(3) 0.2270(3) 0.3475(2) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.609431 0.163696 0.348596 0.039 Uiso 1 1 calc R U . . .
C27 C 1.0305(3) -0.1933(3) 0.2655(2) 0.0295(9) Uani 1 1 d . . . . .
H27 H 1.048604 -0.140277 0.249456 0.035 Uiso 1 1 calc R U . . .
C26 C 0.9311(3) -0.2032(2) 0.29408(19) 0.0230(8) Uani 1 1 d . . . . .
C28 C 1.1028(4) -0.2604(3) 0.2603(2) 0.0398(11) Uani 1 1 d . . . . .
H28 H 1.169032 -0.253218 0.240185 0.048 Uiso 1 1 calc R U . . .
C41 C 1.1433(3) -0.1151(3) 0.0905(2) 0.0366(11) Uani 1 1 d . . . . .
H41 H 1.215068 -0.099238 0.085354 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6613(4) -0.1761(3) 0.4638(2) 0.0349(10) Uani 1 1 d . . . . .
H36 H 0.592552 -0.198802 0.469774 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9075(4) -0.2827(3) 0.3179(2) 0.0339(10) Uani 1 1 d . . . . .
H31 H 0.841049 -0.291575 0.337189 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8308(4) -0.1233(3) 0.5116(2) 0.0361(10) Uani 1 1 d . . . . .
H34 H 0.878408 -0.109391 0.550696 0.043 Uiso 1 1 calc R U . . .
C48 C 0.7503(3) -0.1846(3) -0.0975(2) 0.0325(9) Uani 1 1 d . . . . .
H48 H 0.769227 -0.220520 -0.138883 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6705(3) -0.0564(3) -0.0412(2) 0.0321(9) Uani 1 1 d . . . . .
H46 H 0.634809 -0.003851 -0.043968 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8226(4) 0.1368(3) 0.0917(2) 0.0357(10) Uani 1 1 d . . . . .
H11A H 0.759366 0.104067 0.101690 0.054 Uiso 1 1 calc R U . . .
H11B H 0.869800 0.097472 0.064151 0.054 Uiso 1 1 calc R U . . .
H11C H 0.802038 0.183359 0.065511 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8795(3) 0.1629(3) 0.4777(2) 0.0336(9) Uani 1 1 d . . . . .
H18 H 0.945132 0.188175 0.467916 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6877(4) 0.0889(3) 0.5084(2) 0.0371(10) Uani 1 1 d . . . . .
H15 H 0.622287 0.063648 0.518592 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6218(4) 0.2765(3) 0.4214(2) 0.0440(12) Uani 1 1 d . . . . .
H9A H 0.695542 0.268724 0.435299 0.066 Uiso 1 1 calc R U . . .
H9B H 0.575256 0.253652 0.453963 0.066 Uiso 1 1 calc R U . . .
H9C H 0.609375 0.338663 0.421846 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6121(4) -0.3333(3) 0.2592(2) 0.0344(10) Uani 1 1 d . . . . .
H63 H 0.670910 -0.328737 0.230893 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6720(3) 0.2568(3) 0.2950(2) 0.0281(9) Uani 1 1 d . . . . .
C8 C 0.4815(4) 0.2382(3) 0.3255(3) 0.0462(12) Uani 1 1 d . . . . .
H8A H 0.468718 0.300059 0.324667 0.069 Uiso 1 1 calc R U . . .
H8B H 0.435444 0.216446 0.358872 0.069 Uiso 1 1 calc R U . . .
H8C H 0.466447 0.205249 0.279117 0.069 Uiso 1 1 calc R U . . .
C58 C 0.4342(3) -0.1927(3) 0.0122(2) 0.0347(10) Uani 1 1 d . . . . .
H58 H 0.433293 -0.154445 -0.021560 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7953(4) 0.3203(3) 0.1957(2) 0.0393(11) Uani 1 1 d . . . . .
H5 H 0.835368 0.341899 0.161266 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7318(4) -0.1593(3) 0.5197(2) 0.0371(10) Uani 1 1 d . . . . .
H35 H 0.712646 -0.172316 0.563826 0.045 Uiso 1 1 calc R U . . .
C40 C 1.0702(3) -0.0507(3) 0.1120(2) 0.0340(10) Uani 1 1 d . . . . .
H40 H 1.092116 0.008952 0.120695 0.041 Uiso 1 1 calc R U . . .
C60 C 0.3910(4) -0.3307(3) 0.0461(3) 0.0430(11) Uani 1 1 d . . . . .
H60 H 0.359358 -0.387385 0.035249 0.052 Uiso 1 1 calc R U . . .
C53 C 0.7309(4) -0.4830(3) 0.0982(2) 0.0385(11) Uani 1 1 d . . . . .
H53 H 0.717630 -0.543787 0.095982 0.046 Uiso 1 1 calc R U . . .
C54 C 0.6655(3) -0.4341(3) 0.0613(2) 0.0336(9) Uani 1 1 d . . . . .
H54 H 0.606050 -0.461176 0.034903 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8458(4) 0.1734(3) 0.5462(2) 0.0443(12) Uani 1 1 d . . . . .
H17 H 0.888547 0.206016 0.582543 0.053 Uiso 1 1 calc R U . . .
C23 C 1.1607(3) 0.2043(3) 0.2979(2) 0.0409(11) Uani 1 1 d . . . . .
H23 H 1.225760 0.183531 0.280140 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7508(4) 0.1366(3) 0.5611(2) 0.0451(12) Uani 1 1 d . . . . .
H16 H 0.728367 0.143881 0.607562 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9679(4) 0.2647(3) 0.3472(2) 0.0394(11) Uani 1 1 d . . . . .
H20 H 0.902341 0.286786 0.362990 0.047 Uiso 1 1 calc R U . . .
C29 C 1.0777(4) -0.3370(3) 0.2845(3) 0.0453(12) Uani 1 1 d . . . . .
H29 H 1.127079 -0.382377 0.281434 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9825(4) 0.2234(3) 0.1449(3) 0.0431(11) Uani 1 1 d . . . . .
H12A H 0.966038 0.268077 0.115864 0.065 Uiso 1 1 calc R U . . .
H12B H 1.029361 0.180987 0.120325 0.065 Uiso 1 1 calc R U . . .
H12C H 1.017435 0.250896 0.188656 0.065 Uiso 1 1 calc R U . . .
C30 C 0.9812(4) -0.3482(3) 0.3133(3) 0.0440(12) Uani 1 1 d . . . . .
H30 H 0.964922 -0.401136 0.330018 0.053 Uiso 1 1 calc R U . . .
C59 C 0.3907(4) -0.2753(3) -0.0042(2) 0.0425(11) Uani 1 1 d . . . . .
H59 H 0.360592 -0.294670 -0.049390 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6661(4) 0.3437(3) 0.2832(3) 0.0418(12) Uani 1 1 d . . . . .
H3 H 0.619492 0.381704 0.309281 0.050 Uiso 1 1 calc R U . . .
C67 C 0.4485(4) -0.2794(3) 0.3036(3) 0.0408(11) Uani 1 1 d . . . . .
H67 H 0.393588 -0.238614 0.305212 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6053(5) -0.4012(3) 0.2981(3) 0.0499(13) Uani 1 1 d . . . . .
H64 H 0.658289 -0.443747 0.295425 0.060 Uiso 1 1 calc R U . . .
C22 C 1.1500(4) 0.2923(4) 0.3207(3) 0.0524(14) Uani 1 1 d . . . . .
H22 H 1.207921 0.331902 0.319379 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7277(4) 0.3752(3) 0.2335(3) 0.0482(13) Uani 1 1 d . . . . .
H4 H 0.722924 0.434093 0.225947 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0551(4) 0.3222(3) 0.3455(3) 0.0551(14) Uani 1 1 d . . . . .
H21 H 1.048210 0.382589 0.361662 0.066 Uiso 1 1 calc R U . . .
C65 C 0.5201(5) -0.4067(4) 0.3412(3) 0.0608(16) Uani 1 1 d . . . . .
H65 H 0.515853 -0.452195 0.368696 0.073 Uiso 1 1 calc R U . . .
C66 C 0.4436(5) -0.3467(4) 0.3435(3) 0.0606(16) Uani 1 1 d . . . . .
H66 H 0.385832 -0.350635 0.372744 0.073 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 Ni1 132.40(9) . . ?
N1 Ge1 Br1 98.84(9) . . ?
Ni1 Ge1 Br1 128.46(3) . . ?
Ge1 Ni1 P2 114.52(4) . . ?
Ge1 Ni1 P1 97.33(4) . . ?
P2 Ni1 P1 109.01(4) . . ?
Ge1 Ni1 P3 103.83(4) . . ?
P2 Ni1 P3 108.94(5) . . ?
P1 Ni1 P3 122.87(4) . . ?
C25 P1 C26 101.55(17) . . ?
C25 P1 C32 104.09(17) . . ?
C26 P1 C32 96.51(17) . . ?
C25 P1 Ni1 111.75(12) . . ?
C26 P1 Ni1 117.59(13) . . ?
C32 P1 Ni1 122.36(13) . . ?
N1 Si1 C13 111.85(16) . . ?
N1 Si1 C25 110.58(16) . . ?
C13 Si1 C25 110.15(17) . . ?
N1 Si1 C19 109.99(16) . . ?
C13 Si1 C19 107.71(18) . . ?
C25 Si1 C19 106.37(17) . . ?
C56 P3 C68 100.63(17) . . ?
C56 P3 C62 101.96(17) . . ?
C68 P3 C62 100.66(17) . . ?
C56 P3 Ni1 117.71(12) . . ?
C68 P3 Ni1 115.47(12) . . ?
C62 P3 Ni1 117.58(13) . . ?
C50 P2 C38 105.28(17) . . ?
C50 P2 C44 102.72(17) . . ?
C38 P2 C44 96.00(16) . . ?
C50 P2 Ni1 111.28(12) . . ?
C38 P2 Ni1 117.75(13) . . ?
C44 P2 Ni1 121.42(12) . . ?
C1 N1 Si1 117.6(2) . . ?
C1 N1 Ge1 122.9(2) . . ?
Si1 N1 Ge1 118.78(16) . . ?
P1 C25 Si1 123.98(19) . . ?
C6 C10 C12 113.8(4) . . ?
C6 C10 C11 110.9(3) . . ?
C12 C10 C11 109.5(3) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 N1 121.3(3) . . ?
C6 C1 N1 118.0(3) . . ?
C73 C68 C69 118.4(3) . . ?
C73 C68 P3 118.5(3) . . ?
C69 C68 P3 123.1(3) . . ?
C43 C38 C39 118.3(3) . . ?
C43 C38 P2 125.0(3) . . ?
C39 C38 P2 116.5(3) . . ?
C45 C44 C49 118.6(3) . . ?
C45 C44 P2 120.4(3) . . ?
C49 C44 P2 120.9(3) . . ?
C55 C50 C51 118.7(3) . . ?
C55 C50 P2 120.7(3) . . ?
C51 C50 P2 119.9(3) . . ?
C37 C32 C33 118.7(3) . . ?
C37 C32 P1 118.9(3) . . ?
C33 C32 P1 122.1(3) . . ?
C52 C51 C50 120.1(4) . . ?
C15 C14 C13 122.0(4) . . ?
C57 C56 C61 118.9(4) . . ?
C57 C56 P3 117.7(3) . . ?
C61 C56 P3 123.4(3) . . ?
C14 C13 C18 117.4(4) . . ?
C14 C13 Si1 120.9(3) . . ?
C18 C13 Si1 121.6(3) . . ?
C67 C62 C63 118.8(4) . . ?
C67 C62 P3 123.2(3) . . ?
C63 C62 P3 117.9(3) . . ?
C34 C33 C32 120.3(4) . . ?
C23 C24 C19 121.4(4) . . ?
C44 C45 C46 120.6(4) . . ?
C70 C71 C72 120.6(4) . . ?
C40 C39 C38 121.3(4) . . ?
C48 C49 C44 120.4(4) . . ?
C24 C19 C20 117.4(4) . . ?
C24 C19 Si1 122.3(3) . . ?
C20 C19 Si1 120.3(3) . . ?
C72 C73 C68 121.5(4) . . ?
C73 C72 C71 119.0(4) . . ?
C50 C55 C54 121.0(4) . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C10 119.3(3) . . ?
C1 C6 C10 122.7(3) . . ?
C32 C37 C36 120.7(4) . . ?
C42 C43 C38 120.1(4) . . ?
C56 C57 C58 120.9(4) . . ?
C71 C70 C69 120.4(4) . . ?
C70 C69 C68 120.1(4) . . ?
C48 C47 C46 119.9(4) . . ?
C41 C42 C43 121.0(4) . . ?
C51 C52 C53 120.4(4) . . ?
C60 C61 C56 119.7(4) . . ?
C2 C7 C9 111.9(4) . . ?
C2 C7 C8 110.8(4) . . ?
C9 C7 C8 109.7(4) . . ?
C28 C27 C26 121.0(4) . . ?
C27 C26 C31 117.8(4) . . ?
C27 C26 P1 122.7(3) . . ?
C31 C26 P1 119.5(3) . . ?
C29 C28 C27 119.7(4) . . ?
C42 C41 C40 119.5(4) . . ?
C35 C36 C37 120.1(4) . . ?
C30 C31 C26 120.3(4) . . ?
C35 C34 C33 120.1(4) . . ?
C47 C48 C49 120.0(4) . . ?
C47 C46 C45 120.4(4) . . ?
C17 C18 C13 120.7(4) . . ?
C16 C15 C14 119.4(4) . . ?
C64 C63 C62 120.5(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C7 117.5(4) . . ?
C1 C2 C7 124.2(3) . . ?
C59 C58 C57 120.2(4) . . ?
C4 C5 C6 122.4(4) . . ?
C36 C35 C34 120.0(4) . . ?
C39 C40 C41 119.8(4) . . ?
C59 C60 C61 120.7(4) . . ?
C54 C53 C52 119.6(4) . . ?
C53 C54 C55 120.1(4) . . ?
C16 C17 C18 120.1(4) . . ?
C22 C23 C24 120.3(4) . . ?
C17 C16 C15 120.4(4) . . ?
C21 C20 C19 120.2(4) . . ?
C30 C29 C28 120.4(4) . . ?
C29 C30 C31 120.7(4) . . ?
C58 C59 C60 119.5(4) . . ?
C4 C3 C2 121.1(4) . . ?
C62 C67 C66 120.2(5) . . ?
C63 C64 C65 119.8(5) . . ?
C21 C22 C23 119.6(4) . . ?
C5 C4 C3 119.5(4) . . ?
C22 C21 C20 121.1(5) . . ?
C66 C65 C64 119.7(4) . . ?
C65 C66 C67 121.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.876(3) . ?
Ge1 Ni1 2.1994(7) . ?
Ge1 Br1 2.3802(9) . ?
Ni1 P2 2.2028(12) . ?
Ni1 P1 2.2079(12) . ?
Ni1 P3 2.2152(11) . ?
P1 C25 1.857(4) . ?
P1 C26 1.858(4) . ?
P1 C32 1.859(4) . ?
Si1 N1 1.762(3) . ?
Si1 C13 1.889(4) . ?
Si1 C25 1.891(4) . ?
Si1 C19 1.892(4) . ?
P3 C56 1.849(4) . ?
P3 C68 1.854(4) . ?
P3 C62 1.855(4) . ?
P2 C50 1.848(4) . ?
P2 C38 1.854(4) . ?
P2 C44 1.857(4) . ?
N1 C1 1.455(5) . ?
C10 C6 1.516(5) . ?
C10 C12 1.535(6) . ?
C10 C11 1.539(6) . ?
C1 C2 1.410(5) . ?
C1 C6 1.434(5) . ?
C68 C73 1.399(5) . ?
C68 C69 1.404(5) . ?
C38 C43 1.402(5) . ?
C38 C39 1.407(5) . ?
C44 C45 1.384(5) . ?
C44 C49 1.406(5) . ?
C50 C55 1.389(5) . ?
C50 C51 1.414(5) . ?
C32 C37 1.384(5) . ?
C32 C33 1.399(5) . ?
C51 C52 1.391(5) . ?
C14 C15 1.391(6) . ?
C14 C13 1.401(6) . ?
C56 C57 1.386(5) . ?
C56 C61 1.404(5) . ?
C13 C18 1.407(6) . ?
C62 C67 1.389(6) . ?
C62 C63 1.396(6) . ?
C33 C34 1.397(6) . ?
C24 C23 1.398(6) . ?
C24 C19 1.411(6) . ?
C45 C46 1.393(5) . ?
C71 C70 1.377(6) . ?
C71 C72 1.395(6) . ?
C39 C40 1.382(6) . ?
C49 C48 1.396(5) . ?
C19 C20 1.411(6) . ?
C73 C72 1.393(5) . ?
C55 C54 1.395(6) . ?
C6 C5 1.390(6) . ?
C37 C36 1.402(6) . ?
C43 C42 1.399(6) . ?
C57 C58 1.403(6) . ?
C70 C69 1.400(6) . ?
C47 C48 1.379(6) . ?
C47 C46 1.380(6) . ?
C42 C41 1.378(7) . ?
C52 C53 1.396(6) . ?
C61 C60 1.397(6) . ?
C7 C2 1.524(5) . ?
C7 C9 1.541(6) . ?
C7 C8 1.549(6) . ?
C27 C28 1.398(6) . ?
C27 C26 1.409(6) . ?
C26 C31 1.412(5) . ?
C28 C29 1.378(7) . ?
C41 C40 1.406(7) . ?
C36 C35 1.373(6) . ?
C31 C30 1.391(6) . ?
C34 C35 1.386(6) . ?
C18 C17 1.403(6) . ?
C15 C16 1.389(7) . ?
C63 C64 1.390(6) . ?
C2 C3 1.406(6) . ?
C58 C59 1.373(7) . ?
C5 C4 1.376(6) . ?
C60 C59 1.396(7) . ?
C53 C54 1.389(7) . ?
C17 C16 1.380(7) . ?
C23 C22 1.385(8) . ?
C20 C21 1.410(6) . ?
C29 C30 1.382(7) . ?
C3 C4 1.401(6) . ?
C67 C66 1.394(6) . ?
C64 C65 1.399(8) . ?
C22 C21 1.377(8) . ?
C65 C66 1.358(8) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.528 895 137 'C26 H44'
