#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:01:33 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560852.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_1560852
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         'C71 H83 Cl Ge N Ni O P3 Si'
_chemical_formula_sum            'C71 H83 Cl Ge N Ni O P3 Si'
_chemical_formula_weight         1254.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 102.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.370(4)
_cell_length_b                   19.770(4)
_cell_length_c                   19.410(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                     6502(3)
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71318
_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         26.000
_diffrn_reflns_theta_min         2.979
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       rod
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0380
_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)+(0.0591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9373
_reflns_number_total             12767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00450f2.cif
_cod_data_source_block           compound_4b
_cod_depositor_comments
'Adding full bibliography for 1560843--1560857.cif.'
_cod_original_cell_volume        6502(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560852
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.16936(2) 0.48898(2) 0.73019(2) 0.02038(8) Uani 1 1 d . . . . .
Ni1 Ni 0.27001(2) 0.53530(2) 0.69749(2) 0.01865(9) Uani 1 1 d . . . . .
P1 P 0.35167(4) 0.53905(3) 0.80167(3) 0.01987(15) Uani 1 1 d . . . . .
P3 P 0.29254(4) 0.46640(3) 0.61475(3) 0.01968(15) Uani 1 1 d . . . . .
Cl1 Cl 0.06362(4) 0.43891(3) 0.65945(3) 0.02516(15) Uani 1 1 d . . . . .
P2 P 0.24379(4) 0.63937(3) 0.65799(3) 0.02182(15) Uani 1 1 d . . . . .
Si1 Si 0.22318(4) 0.48234(4) 0.89516(4) 0.02415(17) Uani 1 1 d . . . . .
N1 N 0.14890(12) 0.46808(11) 0.81834(11) 0.0213(5) Uani 1 1 d . . . . .
C56 C 0.39560(15) 0.46825(13) 0.60424(13) 0.0221(6) Uani 1 1 d . . . . .
C20 C 0.41982(15) 0.61274(13) 0.82127(13) 0.0227(6) Uani 1 1 d . . . . .
C50 C 0.23874(15) 0.48317(13) 0.52413(13) 0.0216(6) Uani 1 1 d . . . . .
C49 C 0.18618(17) 0.68398(14) 0.77156(15) 0.0308(7) Uani 1 1 d . . . . .
H49 H 0.163080 0.640202 0.767715 0.037 Uiso 1 1 calc R U . . .
C52 C 0.11926(18) 0.47726(16) 0.43258(14) 0.0347(7) Uani 1 1 d . . . . .
H52 H 0.067197 0.460456 0.416252 0.042 Uiso 1 1 calc R U . . .
C51 C 0.16201(17) 0.45899(14) 0.49906(14) 0.0292(6) Uani 1 1 d . . . . .
H51 H 0.138963 0.429810 0.527796 0.035 Uiso 1 1 calc R U . . .
C54 C 0.22703(18) 0.54307(15) 0.41358(15) 0.0328(7) Uani 1 1 d . . . . .
H54 H 0.249813 0.571710 0.384175 0.039 Uiso 1 1 calc R U . . .
C38 C 0.15121(16) 0.65799(14) 0.59394(13) 0.0254(6) Uani 1 1 d . . . . .
C32 C 0.31611(16) 0.67841(13) 0.61350(14) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.06873(15) 0.44879(13) 0.82305(13) 0.0229(6) Uani 1 1 d . . . . .
C31 C 0.47670(17) 0.47603(14) 0.89902(14) 0.0302(7) Uani 1 1 d . . . . .
H31 H 0.467235 0.508954 0.931839 0.036 Uiso 1 1 calc R U . . .
C55 C 0.27079(16) 0.52540(13) 0.48035(14) 0.0268(6) Uani 1 1 d . . . . .
H55 H 0.322882 0.542330 0.496057 0.032 Uiso 1 1 calc R U . . .
C27 C 0.44568(16) 0.42659(13) 0.78412(14) 0.0274(6) Uani 1 1 d . . . . .
H27 H 0.414369 0.424969 0.737396 0.033 Uiso 1 1 calc R U . . .
C44 C 0.23403(16) 0.70282(13) 0.72596(13) 0.0244(6) Uani 1 1 d . . . . .
C24 C 0.45207(17) 0.72815(15) 0.85834(15) 0.0333(7) Uani 1 1 d . . . . .
H24 H 0.437837 0.769207 0.877729 0.040 Uiso 1 1 calc R U . . .
C62 C 0.27469(15) 0.37456(13) 0.62154(14) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.04755(16) 0.37975(14) 0.82401(14) 0.0279(6) Uani 1 1 d . . . . .
C39 C 0.10417(16) 0.60525(15) 0.56151(14) 0.0309(7) Uani 1 1 d . . . . .
H39 H 0.118105 0.559926 0.575015 0.037 Uiso 1 1 calc R U . . .
C6 C 0.01188(16) 0.49942(14) 0.82316(13) 0.0261(6) Uani 1 1 d . . . . .
C37 C 0.39174(17) 0.69239(14) 0.65241(15) 0.0304(6) Uani 1 1 d . . . . .
H37 H 0.403512 0.686569 0.702212 0.037 Uiso 1 1 calc R U . . .
C28 C 0.50804(18) 0.38117(15) 0.80416(16) 0.0349(7) Uani 1 1 d . . . . .
H28 H 0.518509 0.348626 0.771385 0.042 Uiso 1 1 calc R U . . .
C10 C 0.02651(17) 0.57470(14) 0.81514(14) 0.0297(6) Uani 1 1 d . . . . .
H10 H 0.084936 0.581717 0.825380 0.036 Uiso 1 1 calc R U . . .
C12 C -0.00685(19) 0.59821(15) 0.73867(15) 0.0380(7) Uani 1 1 d . . . . .
H12A H 0.016258 0.570960 0.706183 0.057 Uiso 1 1 calc R U . . .
H12B H 0.006293 0.645955 0.734012 0.057 Uiso 1 1 calc R U . . .
H12C H -0.064324 0.592659 0.727213 0.057 Uiso 1 1 calc R U . . .
C21 C 0.49250(16) 0.60915(14) 0.80115(14) 0.0268(6) Uani 1 1 d . . . . .
H21 H 0.506789 0.568463 0.781099 0.032 Uiso 1 1 calc R U . . .
C61 C 0.43968(16) 0.52438(14) 0.63091(15) 0.0293(6) Uani 1 1 d . . . . .
H61 H 0.415679 0.559525 0.652172 0.035 Uiso 1 1 calc R U . . .
C3 C -0.02969(17) 0.36322(16) 0.82782(15) 0.0346(7) Uani 1 1 d . . . . .
H3 H -0.044193 0.316973 0.829038 0.042 Uiso 1 1 calc R U . . .
C45 C 0.26629(18) 0.76727(14) 0.73213(15) 0.0327(7) Uani 1 1 d . . . . .
H45 H 0.298436 0.781265 0.700972 0.039 Uiso 1 1 calc R U . . .
C5 C -0.06427(17) 0.48013(15) 0.82731(15) 0.0323(7) Uani 1 1 d . . . . .
H5 H -0.102626 0.514129 0.828426 0.039 Uiso 1 1 calc R U . . .
C22 C 0.54411(16) 0.66389(15) 0.80991(14) 0.0308(7) Uani 1 1 d . . . . .
H22 H 0.593219 0.660271 0.796260 0.037 Uiso 1 1 calc R U . . .
C36 C 0.45035(18) 0.71483(15) 0.61917(16) 0.0362(7) Uani 1 1 d . . . . .
H36 H 0.501838 0.723848 0.646358 0.043 Uiso 1 1 calc R U . . .
C48 C 0.17183(19) 0.72857(16) 0.82268(16) 0.0396(8) Uani 1 1 d . . . . .
H48 H 0.138985 0.715104 0.853440 0.047 Uiso 1 1 calc R U . . .
C19 C 0.29942(15) 0.54400(14) 0.87485(13) 0.0233(6) Uani 1 1 d . . . . .
H19A H 0.273275 0.588776 0.870003 0.028 Uiso 1 1 calc R U . . .
H19B H 0.341385 0.546285 0.918514 0.028 Uiso 1 1 calc R U . . .
C25 C 0.40049(16) 0.67316(14) 0.85016(14) 0.0275(6) Uani 1 1 d . . . . .
H25 H 0.351744 0.677004 0.864428 0.033 Uiso 1 1 calc R U . . .
C59 C 0.55366(18) 0.47963(17) 0.59687(16) 0.0409(8) Uani 1 1 d . . . . .
H59 H 0.607763 0.483291 0.595241 0.049 Uiso 1 1 calc R U . . .
C23 C 0.52372(17) 0.72355(15) 0.83854(15) 0.0341(7) Uani 1 1 d . . . . .
H23 H 0.558660 0.761119 0.844572 0.041 Uiso 1 1 calc R U . . .
C58 C 0.51072(19) 0.42348(17) 0.56882(17) 0.0415(8) Uani 1 1 d . . . . .
H58 H 0.534910 0.389064 0.546744 0.050 Uiso 1 1 calc R U . . .
C16 C 0.27024(17) 0.40148(14) 0.93706(14) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.226408 0.374025 0.948636 0.038 Uiso 1 1 calc R U . . .
C13 C 0.17517(18) 0.52699(16) 0.96172(14) 0.0354(7) Uani 1 1 d . . . . .
H13 H 0.132604 0.555597 0.932735 0.042 Uiso 1 1 calc R U . . .
C64 C 0.26704(18) 0.27689(15) 0.69514(16) 0.0374(7) Uani 1 1 d . . . . .
H64 H 0.269259 0.258350 0.740690 0.045 Uiso 1 1 calc R U . . .
C30 C 0.53821(17) 0.43040(15) 0.91896(15) 0.0340(7) Uani 1 1 d . . . . .
H30 H 0.569481 0.431397 0.965720 0.041 Uiso 1 1 calc R U . . .
C26 C 0.42856(15) 0.47410(13) 0.83121(14) 0.0234(6) Uani 1 1 d . . . . .
C53 C 0.15164(19) 0.51965(15) 0.38988(15) 0.0353(7) Uani 1 1 d . . . . .
H53 H 0.121940 0.532392 0.344608 0.042 Uiso 1 1 calc R U . . .
C60 C 0.51789(17) 0.53041(16) 0.62727(16) 0.0372(7) Uani 1 1 d . . . . .
H60 H 0.547052 0.569515 0.645697 0.045 Uiso 1 1 calc R U . . .
C7 C 0.10315(18) 0.32153(15) 0.81902(18) 0.0398(8) Uani 1 1 d . . . . .
H7 H 0.156484 0.340920 0.819671 0.048 Uiso 1 1 calc R U . . .
C4 C -0.08549(17) 0.41274(16) 0.82985(16) 0.0368(7) Uani 1 1 d . . . . .
H4 H -0.137569 0.400714 0.832945 0.044 Uiso 1 1 calc R U . . .
C29 C 0.55427(18) 0.38355(15) 0.87129(16) 0.0368(7) Uani 1 1 d . . . . .
H29 H 0.597189 0.353046 0.884891 0.044 Uiso 1 1 calc R U . . .
C63 C 0.27702(16) 0.34601(14) 0.68723(14) 0.0290(6) Uani 1 1 d . . . . .
H63 H 0.285627 0.374336 0.727745 0.035 Uiso 1 1 calc R U . . .
C67 C 0.26157(18) 0.33135(15) 0.56333(15) 0.0338(7) Uani 1 1 d . . . . .
H67 H 0.259535 0.349398 0.517607 0.041 Uiso 1 1 calc R U . . .
C40 C 0.03685(18) 0.61805(18) 0.50943(16) 0.0423(8) Uani 1 1 d . . . . .
H40 H 0.005610 0.581520 0.486929 0.051 Uiso 1 1 calc R U . . .
C57 C 0.43170(17) 0.41725(15) 0.57289(15) 0.0324(7) Uani 1 1 d . . . . .
H57 H 0.402502 0.378222 0.554285 0.039 Uiso 1 1 calc R U . . .
C11 C -0.00657(19) 0.61901(16) 0.86694(16) 0.0401(8) Uani 1 1 d . . . . .
H11A H -0.064358 0.617163 0.854905 0.060 Uiso 1 1 calc R U . . .
H11B H 0.010784 0.665857 0.863789 0.060 Uiso 1 1 calc R U . . .
H11C H 0.012778 0.602267 0.915169 0.060 Uiso 1 1 calc R U . . .
C35 C 0.43405(19) 0.72403(16) 0.54692(16) 0.0407(8) Uani 1 1 d . . . . .
H35 H 0.474148 0.738996 0.524192 0.049 Uiso 1 1 calc R U . . .
C17 C 0.31050(18) 0.35588(15) 0.89149(16) 0.0372(7) Uani 1 1 d . . . . .
H17A H 0.358979 0.377647 0.884703 0.056 Uiso 1 1 calc R U . . .
H17B H 0.274729 0.348601 0.845481 0.056 Uiso 1 1 calc R U . . .
H17C H 0.323508 0.312269 0.915202 0.056 Uiso 1 1 calc R U . . .
C33 C 0.29982(18) 0.68821(14) 0.54065(15) 0.0321(7) Uani 1 1 d . . . . .
H33 H 0.248477 0.679184 0.513183 0.038 Uiso 1 1 calc R U . . .
C66 C 0.25143(19) 0.26220(15) 0.57125(17) 0.0408(8) Uani 1 1 d . . . . .
H66 H 0.242743 0.233597 0.530955 0.049 Uiso 1 1 calc R U . . .
C14 C 0.22829(19) 0.57699(17) 1.01259(15) 0.0429(8) Uani 1 1 d . . . . .
H14A H 0.197259 0.598784 1.042852 0.064 Uiso 1 1 calc R U . . .
H14B H 0.248734 0.611516 0.985082 0.064 Uiso 1 1 calc R U . . .
H14C H 0.272458 0.552287 1.041994 0.064 Uiso 1 1 calc R U . . .
C65 C 0.25384(18) 0.23506(15) 0.63633(17) 0.0405(8) Uani 1 1 d . . . . .
H65 H 0.246520 0.187838 0.641330 0.049 Uiso 1 1 calc R U . . .
C43 C 0.12817(19) 0.72446(16) 0.57467(15) 0.0387(8) Uani 1 1 d . . . . .
H43 H 0.159211 0.761138 0.597076 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2521(2) 0.81130(15) 0.78320(16) 0.0410(8) Uani 1 1 d . . . . .
H46 H 0.274835 0.855215 0.787059 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3588(2) 0.71126(16) 0.50802(16) 0.0418(8) Uani 1 1 d . . . . .
H34 H 0.347108 0.718275 0.458391 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3288(2) 0.41509(17) 1.00828(16) 0.0446(8) Uani 1 1 d . . . . .
H18A H 0.347735 0.371933 1.030546 0.067 Uiso 1 1 calc R U . . .
H18B H 0.302013 0.440534 1.039503 0.067 Uiso 1 1 calc R U . . .
H18C H 0.373640 0.441399 0.999864 0.067 Uiso 1 1 calc R U . . .
C41 C 0.0153(2) 0.68412(19) 0.49036(17) 0.0491(9) Uani 1 1 d . . . . .
H41 H -0.030570 0.692850 0.454650 0.059 Uiso 1 1 calc R U . . .
C47 C 0.2048(2) 0.79191(16) 0.82894(17) 0.0422(8) Uani 1 1 d . . . . .
H47 H 0.195486 0.822214 0.864200 0.051 Uiso 1 1 calc R U . . .
C42 C 0.0607(2) 0.73738(18) 0.52331(16) 0.0469(9) Uani 1 1 d . . . . .
H42 H 0.045510 0.782680 0.510751 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1321(2) 0.4787(2) 1.00339(17) 0.0542(10) Uani 1 1 d . . . . .
H15A H 0.171070 0.452392 1.037046 0.081 Uiso 1 1 calc R U . . .
H15B H 0.098193 0.447864 0.970471 0.081 Uiso 1 1 calc R U . . .
H15C H 0.099745 0.505119 1.029044 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0765(2) 0.28214(17) 0.7504(2) 0.0561(10) Uani 1 1 d . . . . .
H9A H 0.022358 0.266122 0.746495 0.084 Uiso 1 1 calc R U . . .
H9B H 0.111576 0.243316 0.750202 0.084 Uiso 1 1 calc R U . . .
H9C H 0.078555 0.311663 0.710231 0.084 Uiso 1 1 calc R U . . .
C8 C 0.1110(2) 0.27320(17) 0.8827(2) 0.0553(10) Uani 1 1 d . . . . .
H8A H 0.120602 0.299590 0.926522 0.083 Uiso 1 1 calc R U . . .
H8B H 0.155134 0.242131 0.883678 0.083 Uiso 1 1 calc R U . . .
H8C H 0.062064 0.247229 0.878374 0.083 Uiso 1 1 calc R U . . .
C70 C -0.2650(3) 0.5418(3) 0.7617(3) 0.102(2) Uani 1 1 d . . . . .
H70A H -0.226267 0.566075 0.798485 0.122 Uiso 1 1 calc R U . . .
H70B H -0.235471 0.513178 0.734538 0.122 Uiso 1 1 calc R U . . .
O1 O -0.31154(14) 0.58890(15) 0.71623(15) 0.0693(8) Uani 1 1 d . . . . .
C69 C -0.2659(3) 0.6239(2) 0.6755(4) 0.103(2) Uani 1 1 d . . . . .
H69A H -0.237057 0.591406 0.651702 0.123 Uiso 1 1 calc R U . . .
H69B H -0.227070 0.653687 0.706165 0.123 Uiso 1 1 calc R U . . .
C68 C -0.3218(3) 0.6651(3) 0.6219(3) 0.0994(19) Uani 1 1 d . . . . .
H68A H -0.355977 0.634913 0.588442 0.149 Uiso 1 1 calc R U . . .
H68B H -0.291772 0.694092 0.596302 0.149 Uiso 1 1 calc R U . . .
H68C H -0.354320 0.693384 0.645766 0.149 Uiso 1 1 calc R U . . .
C71 C -0.3148(3) 0.5000(4) 0.7945(3) 0.123(3) Uani 1 1 d . . . . .
H71A H -0.345473 0.528653 0.819765 0.185 Uiso 1 1 calc R U . . .
H71B H -0.282008 0.468860 0.827886 0.185 Uiso 1 1 calc R U . . .
H71C H -0.350844 0.473934 0.758131 0.185 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 133.09(7) . . ?
N1 Ge1 Cl1 99.58(7) . . ?
Ni1 Ge1 Cl1 126.90(2) . . ?
Ge1 Ni1 P1 98.18(3) . . ?
Ge1 Ni1 P3 103.52(3) . . ?
P1 Ni1 P3 120.53(3) . . ?
Ge1 Ni1 P2 111.95(3) . . ?
P1 Ni1 P2 109.25(3) . . ?
P3 Ni1 P2 112.26(3) . . ?
C26 P1 C19 103.97(12) . . ?
C26 P1 C20 95.54(12) . . ?
C19 P1 C20 101.48(12) . . ?
C26 P1 Ni1 122.46(9) . . ?
C19 P1 Ni1 112.43(9) . . ?
C20 P1 Ni1 117.79(8) . . ?
C50 P3 C56 101.11(12) . . ?
C50 P3 C62 100.83(12) . . ?
C56 P3 C62 102.06(12) . . ?
C50 P3 Ni1 116.92(9) . . ?
C56 P3 Ni1 113.57(9) . . ?
C62 P3 Ni1 119.64(9) . . ?
C38 P2 C32 100.61(12) . . ?
C38 P2 C44 98.18(12) . . ?
C32 P2 C44 103.20(12) . . ?
C38 P2 Ni1 120.25(9) . . ?
C32 P2 Ni1 116.30(9) . . ?
C44 P2 Ni1 115.30(9) . . ?
N1 Si1 C16 113.17(12) . . ?
N1 Si1 C13 107.42(12) . . ?
C16 Si1 C13 108.18(13) . . ?
N1 Si1 C19 109.85(11) . . ?
C16 Si1 C19 112.02(13) . . ?
C13 Si1 C19 105.81(13) . . ?
C1 N1 Si1 121.09(16) . . ?
C1 N1 Ge1 119.28(16) . . ?
Si1 N1 Ge1 119.13(12) . . ?
C61 C56 C57 118.6(3) . . ?
C61 C56 P3 116.4(2) . . ?
C57 C56 P3 125.0(2) . . ?
C25 C20 C21 117.9(2) . . ?
C25 C20 P1 123.7(2) . . ?
C21 C20 P1 118.3(2) . . ?
C55 C50 C51 118.1(2) . . ?
C55 C50 P3 120.5(2) . . ?
C51 C50 P3 121.2(2) . . ?
C48 C49 C44 120.7(3) . . ?
C53 C52 C51 120.7(3) . . ?
C52 C51 C50 120.6(3) . . ?
C53 C54 C55 120.9(3) . . ?
C39 C38 C43 118.6(3) . . ?
C39 C38 P2 119.7(2) . . ?
C43 C38 P2 121.6(2) . . ?
C37 C32 C33 118.7(3) . . ?
C37 C32 P2 119.2(2) . . ?
C33 C32 P2 121.8(2) . . ?
C6 C1 C2 120.1(2) . . ?
C6 C1 N1 119.5(2) . . ?
C2 C1 N1 120.3(2) . . ?
C30 C31 C26 120.7(3) . . ?
C50 C55 C54 120.5(3) . . ?
C26 C27 C28 121.2(2) . . ?
C45 C44 C49 118.5(2) . . ?
C45 C44 P2 125.8(2) . . ?
C49 C44 P2 115.6(2) . . ?
C23 C24 C25 120.7(3) . . ?
C63 C62 C67 117.5(3) . . ?
C63 C62 P3 119.5(2) . . ?
C67 C62 P3 122.9(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 117.2(3) . . ?
C1 C2 C7 124.0(2) . . ?
C38 C39 C40 120.7(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C10 117.0(3) . . ?
C1 C6 C10 124.2(2) . . ?
C32 C37 C36 120.7(3) . . ?
C29 C28 C27 119.9(3) . . ?
C6 C10 C11 113.3(2) . . ?
C6 C10 C12 110.9(2) . . ?
C11 C10 C12 110.0(2) . . ?
C22 C21 C20 121.4(3) . . ?
C60 C61 C56 121.4(3) . . ?
C4 C3 C2 121.5(3) . . ?
C46 C45 C44 120.6(3) . . ?
C4 C5 C6 121.8(3) . . ?
C23 C22 C21 119.8(3) . . ?
C35 C36 C37 120.3(3) . . ?
C47 C48 C49 120.3(3) . . ?
P1 C19 Si1 127.35(15) . . ?
C20 C25 C24 120.6(3) . . ?
C58 C59 C60 119.9(3) . . ?
C22 C23 C24 119.5(3) . . ?
C59 C58 C57 120.1(3) . . ?
C17 C16 C18 108.9(3) . . ?
C17 C16 Si1 117.15(19) . . ?
C18 C16 Si1 111.9(2) . . ?
C15 C13 C14 110.5(2) . . ?
C15 C13 Si1 113.8(2) . . ?
C14 C13 Si1 116.1(2) . . ?
C65 C64 C63 119.8(3) . . ?
C29 C30 C31 120.4(3) . . ?
C27 C26 C31 118.0(2) . . ?
C27 C26 P1 120.7(2) . . ?
C31 C26 P1 121.0(2) . . ?
C54 C53 C52 119.2(3) . . ?
C61 C60 C59 120.0(3) . . ?
C2 C7 C9 111.6(3) . . ?
C2 C7 C8 111.3(3) . . ?
C9 C7 C8 109.9(3) . . ?
C5 C4 C3 119.1(3) . . ?
C28 C29 C30 119.8(3) . . ?
C62 C63 C64 121.5(3) . . ?
C66 C67 C62 121.0(3) . . ?
C41 C40 C39 120.0(3) . . ?
C56 C57 C58 120.1(3) . . ?
C34 C35 C36 119.3(3) . . ?
C32 C33 C34 120.1(3) . . ?
C65 C66 C67 120.7(3) . . ?
C66 C65 C64 119.5(3) . . ?
C42 C43 C38 120.8(3) . . ?
C45 C46 C47 120.6(3) . . ?
C35 C34 C33 120.9(3) . . ?
C40 C41 C42 120.0(3) . . ?
C48 C47 C46 119.3(3) . . ?
C43 C42 C41 119.8(3) . . ?
O1 C70 C71 109.7(4) . . ?
C70 O1 C69 111.0(4) . . ?
O1 C69 C68 107.3(3) . . ?
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 1.869(2) . ?
Ge1 Ni1 2.1876(6) . ?
Ge1 Cl1 2.2649(9) . ?
Ni1 P1 2.2012(10) . ?
Ni1 P3 2.2055(8) . ?
Ni1 P2 2.2080(9) . ?
P1 C26 1.851(3) . ?
P1 C19 1.849(3) . ?
P1 C20 1.863(3) . ?
P3 C50 1.831(3) . ?
P3 C56 1.846(3) . ?
P3 C62 1.852(3) . ?
P2 C38 1.841(3) . ?
P2 C32 1.843(3) . ?
P2 C44 1.855(3) . ?
Si1 N1 1.767(2) . ?
Si1 C16 1.895(3) . ?
Si1 C13 1.902(3) . ?
Si1 C19 1.904(3) . ?
N1 C1 1.466(3) . ?
C56 C61 1.383(4) . ?
C56 C57 1.396(4) . ?
C20 C25 1.392(4) . ?
C20 C21 1.403(4) . ?
C50 C55 1.392(4) . ?
C50 C51 1.399(4) . ?
C49 C48 1.390(4) . ?
C49 C44 1.392(4) . ?
C52 C53 1.382(4) . ?
C52 C51 1.388(4) . ?
C54 C53 1.370(4) . ?
C54 C55 1.395(4) . ?
C38 C39 1.387(4) . ?
C38 C43 1.400(4) . ?
C32 C37 1.392(4) . ?
C32 C33 1.393(4) . ?
C1 C6 1.406(4) . ?
C1 C2 1.415(4) . ?
C31 C30 1.387(4) . ?
C31 C26 1.396(4) . ?
C27 C26 1.388(4) . ?
C27 C28 1.395(4) . ?
C44 C45 1.386(4) . ?
C24 C23 1.384(4) . ?
C24 C25 1.395(4) . ?
C62 C63 1.387(4) . ?
C62 C67 1.395(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.519(4) . ?
C39 C40 1.390(4) . ?
C6 C5 1.396(4) . ?
C6 C10 1.524(4) . ?
C37 C36 1.392(4) . ?
C28 C29 1.373(4) . ?
C10 C11 1.537(4) . ?
C10 C12 1.542(4) . ?
C21 C22 1.392(4) . ?
C61 C60 1.381(4) . ?
C3 C4 1.384(4) . ?
C45 C46 1.382(4) . ?
C5 C4 1.386(4) . ?
C22 C23 1.383(4) . ?
C36 C35 1.380(4) . ?
C48 C47 1.371(4) . ?
C59 C58 1.381(4) . ?
C59 C60 1.380(4) . ?
C58 C57 1.398(4) . ?
C16 C17 1.535(4) . ?
C16 C18 1.549(4) . ?
C13 C15 1.547(4) . ?
C13 C14 1.550(4) . ?
C64 C65 1.387(4) . ?
C64 C63 1.390(4) . ?
C30 C29 1.380(4) . ?
C7 C9 1.525(5) . ?
C7 C8 1.545(5) . ?
C67 C66 1.391(4) . ?
C40 C41 1.387(5) . ?
C35 C34 1.381(4) . ?
C33 C34 1.394(4) . ?
C66 C65 1.365(4) . ?
C43 C42 1.386(4) . ?
C46 C47 1.389(4) . ?
C41 C42 1.384(5) . ?
C70 O1 1.409(5) . ?
C70 C71 1.443(8) . ?
O1 C69 1.416(6) . ?
C69 C68 1.499(7) . ?
