#------------------------------------------------------------------------------
#$Date: 2022-09-07 01:07:34 +0300 (Wed, 07 Sep 2022) $
#$Revision: 277692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567598.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_1567598
loop_
_publ_author_name
'Torquato, Nicole A.'
'Mrse, Anthony A.'
'Gembicky, Milan'
'Chan, Thomas'
'Brunner, Felix M.'
'Kubiak, Clifford P.'
'Bertrand, Quentin C.'
'Palasz, Joseph M.'
_publ_section_title
;
 Synthesis, Structure and Reactivity of µ3-SnH Capped Trinuclear
 Nickel Cluster
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04042E
_journal_year                    2022
_chemical_formula_moiety         'C77 H71 I Ni3 P6 Sn, C6 H6'
_chemical_formula_sum            'C83 H77 I Ni3 P6 Sn'
_chemical_formula_weight         1681.98
_chemical_name_systematic        Ch3Ch2SnNi3(dppm)3I
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-27
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.455(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0909(10)
_cell_length_b                   22.5824(12)
_cell_length_c                   20.2582(12)
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.377
_cell_measurement_theta_min      2.255
_cell_volume                     7159.2(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            118231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.023
_diffrn_reflns_theta_min         2.172
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.4903
_exptl_absorpt_correction_T_min  0.4115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8393.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3408
_exptl_crystal_preparation       'iodoethane was added to HSnNi3(dppm)3H'
_exptl_crystal_recrystallization_method 'd-benzene/c5 layering'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         14079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0274
_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)+(0.0123P)²+11.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11715
_reflns_number_total             14079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04042e2.cif
_cod_data_source_block           250_a
_cod_database_code               1567598
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.671
_shelx_estimated_absorpt_t_min   0.582
_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. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Sn1A)
Uanis(Sn1) = Uanis(I1A)
3. Others
 Sof(I1A)=Sof(Sn1A)=1-FVAR(1)
 Sof(I1)=Sof(Sn1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B), C40(H40A,H40B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S), C4(H4), C4S(H4S), C5(H5), C5S(H5S), C6(H6),
 C6S(H6S), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62),
  C63(H63), C64(H64), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C73(H73), C74(H74), C75(H75), C76(H76), C77(H77)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_olex2_exptl_crystal_mounting_method 'paratone loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.74776(2) 0.35944(2) 0.12579(2) 0.01639(5) Uani 0.9770(6) 1 d . . P A 1
I1A I 0.8244(5) 0.3695(4) 0.3625(6) 0.01716(6) Uani 0.0230(6) 1 d . . P A 2
Sn1 Sn 0.80876(2) 0.37280(2) 0.32401(2) 0.01716(6) Uani 0.9770(6) 1 d . . P A 1
Sn1A Sn 0.7609(8) 0.3601(5) 0.1500(6) 0.01639(5) Uani 0.0230(6) 1 d . . P A 2
Ni1 Ni 0.87962(2) 0.35595(2) 0.23134(2) 0.01468(7) Uani 1 1 d . . . . .
Ni2 Ni 0.73087(2) 0.30505(2) 0.23747(2) 0.01470(7) Uani 1 1 d . . . . .
Ni3 Ni 0.73115(2) 0.42954(2) 0.22506(2) 0.01708(8) Uani 1 1 d . . . . .
P1 P 0.94758(4) 0.27231(3) 0.23946(3) 0.01496(14) Uani 1 1 d . . . . .
P2 P 0.77603(4) 0.21448(3) 0.23364(3) 0.01401(14) Uani 1 1 d . . . . .
P3 P 0.60495(4) 0.30664(3) 0.25748(3) 0.01515(14) Uani 1 1 d . . . . .
P4 P 0.60972(4) 0.44157(3) 0.25101(3) 0.01621(14) Uani 1 1 d . . . . .
P5 P 0.80766(4) 0.50801(3) 0.22161(3) 0.01534(14) Uani 1 1 d . . . . .
P6 P 0.96094(4) 0.42992(3) 0.21950(3) 0.01452(14) Uani 1 1 d . . . . .
C1S C 0.44688(18) 0.36586(13) 0.40945(14) 0.0241(6) Uani 1 1 d . . . . .
H1S H 0.506531 0.359219 0.425079 0.029 Uiso 1 1 calc R U . . .
C1 C 0.8317(2) 0.38905(14) 0.43320(14) 0.0293(7) Uani 1 1 d . . . A 1
H1A H 0.877001 0.419386 0.445785 0.035 Uiso 1 1 calc R U . A 1
H1B H 0.778910 0.405664 0.443065 0.035 Uiso 1 1 calc R U . A 1
C2S C 0.41535(19) 0.42310(13) 0.40347(15) 0.0270(7) Uani 1 1 d . . . . .
H2S H 0.453302 0.455772 0.414066 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8579(2) 0.33497(15) 0.47778(15) 0.0344(8) Uani 1 1 d . . . A 1
H2A H 0.909183 0.317343 0.467688 0.052 Uiso 1 1 calc R U . A 1
H2B H 0.811360 0.305911 0.468786 0.052 Uiso 1 1 calc R U . A 1
H2C H 0.869985 0.346758 0.525624 0.052 Uiso 1 1 calc R U . A 1
C3 C 1.01172(16) 0.24689(11) 0.32155(13) 0.0160(5) Uani 1 1 d . . . . .
C3S C 0.3284(2) 0.43249(14) 0.38202(15) 0.0301(7) Uani 1 1 d . . . . .
H3S H 0.306647 0.471750 0.377492 0.036 Uiso 1 1 calc R U . . .
C4 C 1.02517(18) 0.18736(12) 0.33869(14) 0.0206(6) Uani 1 1 d . . . . .
H4 H 0.991528 0.157905 0.311366 0.025 Uiso 1 1 calc R U . . .
C4S C 0.2731(2) 0.38509(15) 0.36712(17) 0.0370(8) Uani 1 1 d . . . . .
H4S H 0.213192 0.391595 0.353705 0.044 Uiso 1 1 calc R U . . .
C5 C 1.08737(18) 0.17072(13) 0.39542(14) 0.0241(6) Uani 1 1 d . . . . .
H5 H 1.096119 0.129973 0.406534 0.029 Uiso 1 1 calc R U . . .
C5S C 0.3052(2) 0.32823(15) 0.37183(18) 0.0385(8) Uani 1 1 d . . . . .
H5S H 0.267375 0.295554 0.360563 0.046 Uiso 1 1 calc R U . . .
C6 C 1.13649(18) 0.21293(13) 0.43571(14) 0.0244(6) Uani 1 1 d . . . . .
H6 H 1.180401 0.201321 0.473508 0.029 Uiso 1 1 calc R U . . .
C6S C 0.39219(19) 0.31856(13) 0.39286(15) 0.0283(7) Uani 1 1 d . . . . .
H6S H 0.414129 0.279350 0.395835 0.034 Uiso 1 1 calc R U . . .
C7 C 1.12147(19) 0.27237(13) 0.42078(14) 0.0261(7) Uani 1 1 d . . . . .
H7 H 1.153663 0.301757 0.449258 0.031 Uiso 1 1 calc R U . . .
C8 C 1.05916(18) 0.28890(12) 0.36400(14) 0.0216(6) Uani 1 1 d . . . . .
H8 H 1.048938 0.329745 0.354142 0.026 Uiso 1 1 calc R U . . .
C9 C 1.02715(16) 0.26290(11) 0.18805(13) 0.0163(5) Uani 1 1 d . . . . .
C10 C 1.00033(17) 0.27568(11) 0.11895(13) 0.0173(6) Uani 1 1 d . . . . .
H10 H 0.944104 0.290145 0.101296 0.021 Uiso 1 1 calc R U . . .
C11 C 1.05472(17) 0.26755(12) 0.07577(14) 0.0201(6) Uani 1 1 d . . . . .
H11 H 1.035460 0.275591 0.028658 0.024 Uiso 1 1 calc R U . . .
C12 C 1.13751(18) 0.24758(12) 0.10171(14) 0.0207(6) Uani 1 1 d . . . . .
H12 H 1.174793 0.241474 0.072230 0.025 Uiso 1 1 calc R U . . .
C13 C 1.16565(17) 0.23658(12) 0.17034(14) 0.0200(6) Uani 1 1 d . . . . .
H13 H 1.222869 0.224091 0.188105 0.024 Uiso 1 1 calc R U . . .
C14 C 1.11075(17) 0.24368(11) 0.21365(13) 0.0178(6) Uani 1 1 d . . . . .
H14 H 1.130272 0.235427 0.260694 0.021 Uiso 1 1 calc R U . . .
C15 C 0.87689(16) 0.20985(11) 0.20578(13) 0.0156(5) Uani 1 1 d . . . . .
H15A H 0.906056 0.172119 0.221735 0.019 Uiso 1 1 calc R U . . .
H15B H 0.864506 0.210241 0.155567 0.019 Uiso 1 1 calc R U . . .
C16 C 0.80117(16) 0.17091(12) 0.31237(13) 0.0172(6) Uani 1 1 d . . . . .
C17 C 0.82455(19) 0.11135(12) 0.31309(15) 0.0246(6) Uani 1 1 d . . . . .
H17 H 0.826129 0.092286 0.271595 0.030 Uiso 1 1 calc R U . . .
C18 C 0.84543(19) 0.07956(13) 0.37292(15) 0.0282(7) Uani 1 1 d . . . . .
H18 H 0.861635 0.039141 0.372488 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8426(2) 0.10687(15) 0.43348(16) 0.0333(8) Uani 1 1 d . . . . .
H19 H 0.856597 0.085137 0.474734 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8196(2) 0.16554(15) 0.43396(15) 0.0367(8) Uani 1 1 d . . . . .
H20 H 0.817529 0.184270 0.475541 0.044 Uiso 1 1 calc R U . . .
C21 C 0.79917(19) 0.19760(13) 0.37323(14) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.783783 0.238167 0.373922 0.030 Uiso 1 1 calc R U . . .
C22 C 0.70949(16) 0.16267(11) 0.17368(13) 0.0152(5) Uani 1 1 d . . . . .
C23 C 0.70813(17) 0.16622(12) 0.10470(13) 0.0186(6) Uani 1 1 d . . . . .
H23 H 0.744652 0.193541 0.089638 0.022 Uiso 1 1 calc R U . . .
C24 C 0.65413(18) 0.13039(12) 0.05766(14) 0.0225(6) Uani 1 1 d . . . . .
H24 H 0.654665 0.132911 0.010949 0.027 Uiso 1 1 calc R U . . .
C25 C 0.59969(18) 0.09111(12) 0.07869(14) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.562585 0.066740 0.046551 0.029 Uiso 1 1 calc R U . . .
C26 C 0.59956(18) 0.08750(12) 0.14687(15) 0.0235(6) Uani 1 1 d . . . . .
H26 H 0.562053 0.060670 0.161498 0.028 Uiso 1 1 calc R U . . .
C27 C 0.65401(17) 0.12293(11) 0.19403(14) 0.0188(6) Uani 1 1 d . . . . .
H27 H 0.653424 0.120027 0.240706 0.023 Uiso 1 1 calc R U . . .
C28 C 0.58582(16) 0.25500(11) 0.32286(13) 0.0169(6) Uani 1 1 d . . . . .
C29 C 0.54625(18) 0.20025(12) 0.30591(14) 0.0224(6) Uani 1 1 d . . . . .
H29 H 0.522663 0.190847 0.259629 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5411(2) 0.15954(13) 0.35588(16) 0.0294(7) Uani 1 1 d . . . . .
H30 H 0.514970 0.122189 0.343393 0.035 Uiso 1 1 calc R U . . .
C31 C 0.57342(19) 0.17250(13) 0.42378(15) 0.0282(7) Uani 1 1 d . . . . .
H31 H 0.568696 0.144619 0.457829 0.034 Uiso 1 1 calc R U . . .
C32 C 0.61278(19) 0.22667(13) 0.44147(15) 0.0255(6) Uani 1 1 d . . . . .
H32 H 0.635092 0.236142 0.487903 0.031 Uiso 1 1 calc R U . . .
C33 C 0.61960(18) 0.26693(12) 0.39159(14) 0.0213(6) Uani 1 1 d . . . . .
H33 H 0.647901 0.303532 0.404317 0.026 Uiso 1 1 calc R U . . .
C34 C 0.51534(17) 0.28971(11) 0.18538(13) 0.0174(6) Uani 1 1 d . . . . .
C35 C 0.53335(18) 0.26436(12) 0.12775(14) 0.0221(6) Uani 1 1 d . . . . .
H35 H 0.591091 0.257620 0.126041 0.027 Uiso 1 1 calc R U . . .
C36 C 0.46789(19) 0.24871(13) 0.07251(15) 0.0273(7) Uani 1 1 d . . . . .
H36 H 0.481008 0.230540 0.033875 0.033 Uiso 1 1 calc R U . . .
C37 C 0.38406(18) 0.25960(13) 0.07392(15) 0.0256(7) Uani 1 1 d . . . . .
H37 H 0.339350 0.249394 0.036049 0.031 Uiso 1 1 calc R U . . .
C38 C 0.36513(19) 0.28542(13) 0.13062(16) 0.0291(7) Uani 1 1 d . . . . .
H38 H 0.307360 0.293320 0.131338 0.035 Uiso 1 1 calc R U . . .
C39 C 0.43003(18) 0.29985(13) 0.18642(15) 0.0257(6) Uani 1 1 d . . . . .
H39 H 0.416370 0.316708 0.225539 0.031 Uiso 1 1 calc R U . . .
C40 C 0.57150(17) 0.37669(11) 0.29005(14) 0.0177(6) Uani 1 1 d . . . . .
H40A H 0.508338 0.377895 0.280843 0.021 Uiso 1 1 calc R U . . .
H40B H 0.594023 0.378333 0.339838 0.021 Uiso 1 1 calc R U . . .
C41 C 0.60872(17) 0.49911(11) 0.31550(14) 0.0175(6) Uani 1 1 d . . . . .
C42 C 0.62110(18) 0.48806(12) 0.38475(14) 0.0222(6) Uani 1 1 d . . . . .
H42 H 0.623452 0.448268 0.400284 0.027 Uiso 1 1 calc R U . . .
C43 C 0.63010(18) 0.53386(13) 0.43160(15) 0.0264(7) Uani 1 1 d . . . . .
H43 H 0.638677 0.525159 0.478588 0.032 Uiso 1 1 calc R U . . .
C44 C 0.62662(19) 0.59181(13) 0.41017(16) 0.0288(7) Uani 1 1 d . . . . .
H44 H 0.632531 0.623131 0.442239 0.035 Uiso 1 1 calc R U . . .
C45 C 0.61443(18) 0.60433(13) 0.34149(16) 0.0270(7) Uani 1 1 d . . . . .
H45 H 0.611998 0.644282 0.326481 0.032 Uiso 1 1 calc R U . . .
C46 C 0.60581(17) 0.55854(12) 0.29478(15) 0.0226(6) Uani 1 1 d . . . . .
H46 H 0.597784 0.567554 0.247914 0.027 Uiso 1 1 calc R U . . .
C47 C 0.51327(18) 0.46523(11) 0.18786(14) 0.0196(6) Uani 1 1 d . . . . .
C48 C 0.43496(19) 0.47332(13) 0.20573(15) 0.0262(7) Uani 1 1 d . . . . .
H48 H 0.430079 0.463680 0.250321 0.031 Uiso 1 1 calc R U . . .
C49 C 0.3649(2) 0.49509(14) 0.15938(17) 0.0333(7) Uani 1 1 d . . . . .
H49 H 0.312121 0.499969 0.172140 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3710(2) 0.50986(15) 0.09449(17) 0.0378(8) Uani 1 1 d . . . . .
H50 H 0.322843 0.525246 0.062769 0.045 Uiso 1 1 calc R U . . .
C51 C 0.4472(2) 0.50212(16) 0.07627(16) 0.0420(9) Uani 1 1 d . . . . .
H51 H 0.451596 0.512113 0.031650 0.050 Uiso 1 1 calc R U . . .
C52 C 0.5182(2) 0.47976(14) 0.12245(15) 0.0305(7) Uani 1 1 d . . . . .
H52 H 0.570501 0.474429 0.109008 0.037 Uiso 1 1 calc R U . . .
C53 C 0.85612(17) 0.54658(11) 0.30088(13) 0.0170(6) Uani 1 1 d . . . . .
C54 C 0.82207(17) 0.53695(12) 0.35695(13) 0.0190(6) Uani 1 1 d . . . . .
H54 H 0.775887 0.510025 0.353447 0.023 Uiso 1 1 calc R U . . .
C55 C 0.85413(18) 0.56585(12) 0.41799(14) 0.0216(6) Uani 1 1 d . . . . .
H55 H 0.829059 0.559356 0.455450 0.026 Uiso 1 1 calc R U . . .
C56 C 0.92271(18) 0.60415(12) 0.42427(14) 0.0232(6) Uani 1 1 d . . . . .
H56 H 0.945677 0.623401 0.466255 0.028 Uiso 1 1 calc R U . . .
C57 C 0.95765(18) 0.61423(12) 0.36877(14) 0.0214(6) Uani 1 1 d . . . . .
H57 H 1.004957 0.640264 0.372901 0.026 Uiso 1 1 calc R U . . .
C58 C 0.92390(17) 0.58650(11) 0.30733(14) 0.0192(6) Uani 1 1 d . . . . .
H58 H 0.947068 0.594714 0.269246 0.023 Uiso 1 1 calc R U . . .
C59 C 0.75378(16) 0.56861(11) 0.16815(13) 0.0176(6) Uani 1 1 d . . . . .
C60 C 0.73475(18) 0.62225(12) 0.19530(14) 0.0213(6) Uani 1 1 d . . . . .
H60 H 0.755781 0.629966 0.242327 0.026 Uiso 1 1 calc R U . . .
C61 C 0.68536(19) 0.66449(13) 0.15427(15) 0.0272(7) Uani 1 1 d . . . . .
H61 H 0.671462 0.700374 0.173686 0.033 Uiso 1 1 calc R U . . .
C62 C 0.65621(19) 0.65481(13) 0.08541(15) 0.0275(7) Uani 1 1 d . . . . .
H62 H 0.623212 0.684202 0.057499 0.033 Uiso 1 1 calc R U . . .
C63 C 0.67523(19) 0.60227(13) 0.05734(15) 0.0274(7) Uani 1 1 d . . . . .
H63 H 0.655877 0.595608 0.009940 0.033 Uiso 1 1 calc R U . . .
C64 C 0.72264(18) 0.55920(12) 0.09845(14) 0.0231(6) Uani 1 1 d . . . . .
H64 H 0.734163 0.522730 0.078971 0.028 Uiso 1 1 calc R U . . .
C65 C 0.89865(16) 0.49541(11) 0.18240(13) 0.0157(5) Uani 1 1 d . . . . .
H65A H 0.936112 0.530731 0.189358 0.019 Uiso 1 1 calc R U . . .
H65B H 0.877223 0.489513 0.132930 0.019 Uiso 1 1 calc R U . . .
C66 C 1.03355(17) 0.46331(11) 0.29424(13) 0.0164(5) Uani 1 1 d . . . . .
C67 C 1.02018(17) 0.45314(11) 0.35840(13) 0.0185(6) Uani 1 1 d . . . . .
H67 H 0.977224 0.425902 0.363719 0.022 Uiso 1 1 calc R U . . .
C68 C 1.06824(18) 0.48194(12) 0.41507(14) 0.0216(6) Uani 1 1 d . . . . .
H68 H 1.056819 0.475331 0.458422 0.026 Uiso 1 1 calc R U . . .
C69 C 1.13306(18) 0.52042(12) 0.40832(14) 0.0216(6) Uani 1 1 d . . . . .
H69 H 1.166941 0.539616 0.447083 0.026 Uiso 1 1 calc R U . . .
C70 C 1.14788(18) 0.53056(12) 0.34485(14) 0.0209(6) Uani 1 1 d . . . . .
H70 H 1.192287 0.556732 0.339972 0.025 Uiso 1 1 calc R U . . .
C71 C 1.09835(17) 0.50280(11) 0.28826(13) 0.0182(6) Uani 1 1 d . . . . .
H71 H 1.108532 0.510687 0.244756 0.022 Uiso 1 1 calc R U . . .
C72 C 1.03350(17) 0.42271(11) 0.16168(13) 0.0173(6) Uani 1 1 d . . . . .
C73 C 1.11646(17) 0.40077(12) 0.18575(14) 0.0213(6) Uani 1 1 d . . . . .
H73 H 1.134758 0.389045 0.231894 0.026 Uiso 1 1 calc R U . . .
C74 C 1.17216(19) 0.39594(13) 0.14319(16) 0.0268(7) Uani 1 1 d . . . . .
H74 H 1.228703 0.381996 0.160692 0.032 Uiso 1 1 calc R U . . .
C75 C 1.1461(2) 0.41126(12) 0.07543(16) 0.0274(7) Uani 1 1 d . . . . .
H75 H 1.184660 0.408242 0.046465 0.033 Uiso 1 1 calc R U . . .
C76 C 1.0641(2) 0.43087(13) 0.05040(15) 0.0276(7) Uani 1 1 d . . . . .
H76 H 1.045362 0.440488 0.003645 0.033 Uiso 1 1 calc R U . . .
C77 C 1.00830(18) 0.43673(12) 0.09317(14) 0.0222(6) Uani 1 1 d . . . . .
H77 H 0.951831 0.450586 0.075136 0.027 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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Ni1 I1 Ni2 61.064(12) . . ?
Ni3 I1 Ni1 66.596(12) . . ?
Ni3 I1 Ni2 64.840(12) . . ?
Ni2 I1A Ni1 53.05(19) . . ?
Ni1 Sn1 Ni3 72.191(14) . . ?
Ni2 Sn1 Ni1 66.669(13) . . ?
Ni2 Sn1 Ni3 70.304(13) . . ?
C1 Sn1 Ni1 143.57(8) . . ?
C1 Sn1 Ni2 140.24(8) . . ?
C1 Sn1 Ni3 132.11(8) . . ?
Ni1 Sn1A Ni2 72.8(4) . . ?
Ni1 Sn1A Ni3 79.3(4) . . ?
Ni2 Sn1A Ni3 75.4(4) . . ?
I1 Ni1 Ni2 59.531(11) . . ?
I1 Ni1 Ni3 56.398(11) . . ?
Sn1 Ni1 I1 100.779(14) . . ?
Sn1 Ni1 Ni2 56.657(11) . . ?
Sn1 Ni1 Ni3 54.198(11) . . ?
Sn1A Ni1 I1A 105.8(3) . . ?
Sn1A Ni1 Ni2 55.1(3) . . ?
Sn1A Ni1 Ni3 51.8(3) . . ?
Ni2 Ni1 I1A 63.44(16) . . ?
Ni2 Ni1 Ni3 60.734(12) . . ?
Ni3 Ni1 I1A 64.46(18) . . ?
P1 Ni1 I1 112.54(2) . . ?
P1 Ni1 I1A 105.61(17) . . ?
P1 Ni1 Sn1 113.24(2) . . ?
P1 Ni1 Sn1A 115.2(3) . . ?
P1 Ni1 Ni2 93.60(2) . . ?
P1 Ni1 Ni3 154.34(2) . . ?
P6 Ni1 I1 106.22(2) . . ?
P6 Ni1 I1A 109.21(15) . . ?
P6 Ni1 Sn1 111.50(2) . . ?
P6 Ni1 Sn1A 108.9(3) . . ?
P6 Ni1 Ni2 154.45(2) . . ?
P6 Ni1 Ni3 93.79(2) . . ?
P6 Ni1 P1 111.86(3) . . ?
I1 Ni2 Ni1 59.404(11) . . ?
I1 Ni2 Ni3 57.206(11) . . ?
Sn1 Ni2 I1 100.695(14) . . ?
Sn1 Ni2 Ni1 56.674(11) . . ?
Sn1 Ni2 Ni3 55.160(11) . . ?
Sn1A Ni2 I1A 103.5(3) . . ?
Sn1A Ni2 Ni1 52.1(3) . . ?
Sn1A Ni2 Ni3 52.4(3) . . ?
Ni1 Ni2 I1A 63.51(16) . . ?
Ni1 Ni2 Ni3 63.217(12) . . ?
Ni3 Ni2 I1A 65.25(18) . . ?
P2 Ni2 I1 107.71(2) . . ?
P2 Ni2 I1A 112.29(17) . . ?
P2 Ni2 Sn1 119.61(2) . . ?
P2 Ni2 Sn1A 110.3(3) . . ?
P2 Ni2 Ni1 95.28(2) . . ?
P2 Ni2 Ni3 157.62(2) . . ?
P3 Ni2 I1 116.18(2) . . ?
P3 Ni2 I1A 98.16(15) . . ?
P3 Ni2 Sn1 101.67(2) . . ?
P3 Ni2 Sn1A 120.6(3) . . ?
P3 Ni2 Ni1 152.66(2) . . ?
P3 Ni2 Ni3 91.22(2) . . ?
P3 Ni2 P2 110.98(3) . . ?
I1 Ni3 Ni1 57.006(11) . . ?
I1 Ni3 Ni2 57.954(11) . . ?
Sn1 Ni3 I1 100.804(14) . . ?
Sn1 Ni3 Ni1 53.611(11) . . ?
Sn1 Ni3 Ni2 54.536(11) . . ?
Sn1A Ni3 Ni1 48.9(3) . . ?
Sn1A Ni3 Ni2 52.2(3) . . ?
Ni2 Ni3 Ni1 56.048(11) . . ?
P4 Ni3 I1 121.55(2) . . ?
P4 Ni3 Sn1 100.60(2) . . ?
P4 Ni3 Sn1A 125.7(3) . . ?
P4 Ni3 Ni1 148.12(2) . . ?
P4 Ni3 Ni2 94.79(2) . . ?
P4 Ni3 P5 117.30(3) . . ?
P5 Ni3 I1 107.99(2) . . ?
P5 Ni3 Sn1 105.51(2) . . ?
P5 Ni3 Sn1A 109.1(3) . . ?
P5 Ni3 Ni1 90.09(2) . . ?
P5 Ni3 Ni2 146.06(2) . . ?
C3 P1 Ni1 120.59(9) . . ?
C3 P1 C9 99.10(12) . . ?
C3 P1 C15 105.38(12) . . ?
C9 P1 Ni1 117.53(9) . . ?
C15 P1 Ni1 112.45(9) . . ?
C15 P1 C9 98.79(11) . . ?
C15 P2 Ni2 112.92(8) . . ?
C16 P2 Ni2 118.68(9) . . ?
C16 P2 C15 101.78(12) . . ?
C16 P2 C22 102.09(12) . . ?
C22 P2 Ni2 118.22(8) . . ?
C22 P2 C15 100.40(11) . . ?
C28 P3 Ni2 116.47(9) . . ?
C34 P3 Ni2 116.40(9) . . ?
C34 P3 C28 102.01(12) . . ?
C34 P3 C40 102.87(12) . . ?
C40 P3 Ni2 116.56(9) . . ?
C40 P3 C28 100.04(12) . . ?
C40 P4 Ni3 114.69(9) . . ?
C40 P4 C41 101.41(12) . . ?
C40 P4 C47 102.56(12) . . ?
C41 P4 Ni3 114.78(9) . . ?
C41 P4 C47 98.19(12) . . ?
C47 P4 Ni3 122.08(9) . . ?
C53 P5 Ni3 119.27(9) . . ?
C53 P5 C65 103.43(12) . . ?
C59 P5 Ni3 115.79(9) . . ?
C59 P5 C53 102.07(12) . . ?
C59 P5 C65 100.05(12) . . ?
C65 P5 Ni3 113.68(8) . . ?
C65 P6 Ni1 112.18(9) . . ?
C66 P6 Ni1 120.47(9) . . ?
C66 P6 C65 100.77(12) . . ?
C72 P6 Ni1 119.33(8) . . ?
C72 P6 C65 100.15(12) . . ?
C72 P6 C66 100.59(12) . . ?
C2S C1S H1S 119.9 . . ?
C6S C1S H1S 119.9 . . ?
C6S C1S C2S 120.2(3) . . ?
Sn1 C1 H1A 108.5 . . ?
Sn1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 Sn1 115.1(2) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C1S C2S H2S 120.2 . . ?
C3S C2S C1S 119.7(3) . . ?
C3S C2S H2S 120.2 . . ?
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 . . ?
C4 C3 P1 123.4(2) . . ?
C8 C3 P1 117.5(2) . . ?
C8 C3 C4 118.4(2) . . ?
C2S C3S H3S 119.9 . . ?
C4S C3S C2S 120.3(3) . . ?
C4S C3S H3S 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3S C4S H4S 120.2 . . ?
C5S C4S C3S 119.6(3) . . ?
C5S C4S H4S 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4S C5S H5S 119.8 . . ?
C4S C5S C6S 120.3(3) . . ?
C6S C5S H5S 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C1S C6S C5S 119.8(3) . . ?
C1S C6S H6S 120.1 . . ?
C5S C6S H6S 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 121.2(3) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 P1 116.7(2) . . ?
C14 C9 P1 124.3(2) . . ?
C14 C9 C10 119.0(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
P1 C15 P2 110.83(13) . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 P2 122.0(2) . . ?
C21 C16 P2 119.7(2) . . ?
C21 C16 C17 118.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.7(3) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P2 119.7(2) . . ?
C27 C22 P2 121.9(2) . . ?
C27 C22 C23 118.1(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C29 C28 P3 121.7(2) . . ?
C29 C28 C33 117.7(2) . . ?
C33 C28 P3 120.2(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.2 . . ?
C32 C33 C28 121.5(3) . . ?
C32 C33 H33 119.2 . . ?
C35 C34 P3 118.3(2) . . ?
C35 C34 C39 118.6(3) . . ?
C39 C34 P3 123.1(2) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39 119.8 . . ?
P3 C40 H40A 109.2 . . ?
P3 C40 H40B 109.2 . . ?
P4 C40 P3 112.07(14) . . ?
P4 C40 H40A 109.2 . . ?
P4 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 P4 124.3(2) . . ?
C42 C41 C46 117.3(2) . . ?
C46 C41 P4 117.8(2) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.5(3) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C48 C47 P4 121.3(2) . . ?
C52 C47 P4 120.3(2) . . ?
C52 C47 C48 118.1(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.7(3) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 120.5(3) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 P5 118.3(2) . . ?
C54 C53 C58 118.2(2) . . ?
C58 C53 P5 123.5(2) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.3(3) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(3) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(3) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.7 . . ?
C57 C58 C53 120.6(3) . . ?
C57 C58 H58 119.7 . . ?
C60 C59 P5 122.2(2) . . ?
C60 C59 C64 118.0(2) . . ?
C64 C59 P5 119.4(2) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.7(3) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.1(3) . . ?
C63 C64 H64 119.4 . . ?
P5 C65 P6 111.03(13) . . ?
P5 C65 H65A 109.4 . . ?
P5 C65 H65B 109.4 . . ?
P6 C65 H65A 109.4 . . ?
P6 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 P6 119.7(2) . . ?
C67 C66 C71 117.9(2) . . ?
C71 C66 P6 122.1(2) . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.4(3) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 119.9(3) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.5(3) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(3) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 H71 119.5 . . ?
C70 C71 C66 120.9(2) . . ?
C70 C71 H71 119.5 . . ?
C73 C72 P6 120.2(2) . . ?
C77 C72 P6 122.3(2) . . ?
C77 C72 C73 117.5(2) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.9(3) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.5(3) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 120.3 . . ?
C76 C75 C74 119.4(3) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.3(3) . . ?
C77 C76 H76 119.8 . . ?
C72 C77 C76 121.3(3) . . ?
C72 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
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
I1 Ni1 2.6399(4) . ?
I1 Ni2 2.6434(4) . ?
I1 Ni3 2.6215(4) . ?
I1A Ni1 3.006(10) . ?
I1A Ni2 3.004(10) . ?
Sn1 Ni1 2.4423(4) . ?
Sn1 Ni2 2.4419(4) . ?
Sn1 Ni3 2.4607(4) . ?
Sn1 C1 2.187(3) . ?
Sn1A Ni1 2.216(12) . ?
Sn1A Ni2 2.305(12) . ?
Sn1A Ni3 2.311(12) . ?
Ni1 Ni2 2.6840(5) . ?
Ni1 Ni3 2.8886(5) . ?
Ni1 P1 2.1695(7) . ?
Ni1 P6 2.1693(7) . ?
Ni2 Ni3 2.8227(5) . ?
Ni2 P2 2.1780(7) . ?
Ni2 P3 2.1571(8) . ?
Ni3 P4 2.1555(8) . ?
Ni3 P5 2.1680(7) . ?
P1 C3 1.833(3) . ?
P1 C9 1.841(3) . ?
P1 C15 1.841(3) . ?
P2 C15 1.841(3) . ?
P2 C16 1.837(3) . ?
P2 C22 1.840(3) . ?
P3 C28 1.843(3) . ?
P3 C34 1.838(3) . ?
P3 C40 1.842(3) . ?
P4 C40 1.837(3) . ?
P4 C41 1.845(3) . ?
P4 C47 1.846(3) . ?
P5 C53 1.834(3) . ?
P5 C59 1.833(3) . ?
P5 C65 1.843(3) . ?
P6 C65 1.846(3) . ?
P6 C66 1.845(3) . ?
P6 C72 1.843(3) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.383(4) . ?
C1S C6S 1.375(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(4) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.381(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.393(4) . ?
C3 C8 1.384(4) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C6S H6S 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 C14 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.396(4) . ?
C16 C21 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 C27 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(4) . ?
C28 C33 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 C39 1.397(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.393(4) . ?
C41 C46 1.404(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(4) . ?
C47 C52 1.385(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 C58 1.397(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(4) . ?
C59 C64 1.400(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(4) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.385(4) . ?
C66 C71 1.399(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.401(4) . ?
C72 C77 1.389(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.392(4) . ?
C77 H77 0.9500 . ?
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
Ni1 P1 C3 C4 150.50(19) . . . . ?
Ni1 P1 C3 C8 -39.5(2) . . . . ?
Ni1 P1 C9 C10 -51.1(2) . . . . ?
Ni1 P1 C9 C14 129.4(2) . . . . ?
Ni1 P1 C15 P2 -43.49(15) . . . . ?
Ni1 P6 C65 P5 43.74(15) . . . . ?
Ni1 P6 C66 C67 -18.0(2) . . . . ?
Ni1 P6 C66 C71 167.26(18) . . . . ?
Ni1 P6 C72 C73 -89.5(2) . . . . ?
Ni1 P6 C72 C77 88.5(2) . . . . ?
Ni2 P2 C15 P1 36.86(15) . . . . ?
Ni2 P2 C16 C17 175.3(2) . . . . ?
Ni2 P2 C16 C21 -6.3(3) . . . . ?
Ni2 P2 C22 C23 76.4(2) . . . . ?
Ni2 P2 C22 C27 -97.9(2) . . . . ?
Ni2 P3 C28 C29 -97.5(2) . . . . ?
Ni2 P3 C28 C33 75.2(2) . . . . ?
Ni2 P3 C34 C35 14.2(2) . . . . ?
Ni2 P3 C34 C39 -167.4(2) . . . . ?
Ni2 P3 C40 P4 37.38(17) . . . . ?
Ni3 P4 C40 P3 -32.58(17) . . . . ?
Ni3 P4 C41 C42 -94.7(2) . . . . ?
Ni3 P4 C41 C46 77.1(2) . . . . ?
Ni3 P4 C47 C48 -179.46(18) . . . . ?
Ni3 P4 C47 C52 -4.3(3) . . . . ?
Ni3 P5 C53 C54 -20.2(2) . . . . ?
Ni3 P5 C53 C58 161.80(19) . . . . ?
Ni3 P5 C59 C60 112.1(2) . . . . ?
Ni3 P5 C59 C64 -61.2(2) . . . . ?
Ni3 P5 C65 P6 -49.64(15) . . . . ?
P1 C3 C4 C5 167.1(2) . . . . ?
P1 C3 C8 C7 -167.6(2) . . . . ?
P1 C9 C10 C11 -177.3(2) . . . . ?
P1 C9 C14 C13 178.5(2) . . . . ?
P2 C16 C17 C18 178.3(2) . . . . ?
P2 C16 C21 C20 -178.8(2) . . . . ?
P2 C22 C23 C24 -175.6(2) . . . . ?
P2 C22 C27 C26 174.9(2) . . . . ?
P3 C28 C29 C30 172.8(2) . . . . ?
P3 C28 C33 C32 -174.3(2) . . . . ?
P3 C34 C35 C36 177.8(2) . . . . ?
P3 C34 C39 C38 -179.2(2) . . . . ?
P4 C41 C42 C43 172.0(2) . . . . ?
P4 C41 C46 C45 -172.8(2) . . . . ?
P4 C47 C48 C49 175.3(2) . . . . ?
P4 C47 C52 C51 -174.9(3) . . . . ?
P5 C53 C54 C55 -178.3(2) . . . . ?
P5 C53 C58 C57 180.0(2) . . . . ?
P5 C59 C60 C61 -172.5(2) . . . . ?
P5 C59 C64 C63 174.5(2) . . . . ?
P6 C66 C67 C68 -173.8(2) . . . . ?
P6 C66 C71 C70 175.2(2) . . . . ?
P6 C72 C73 C74 -179.0(2) . . . . ?
P6 C72 C77 C76 -179.9(2) . . . . ?
C1S C2S C3S C4S 0.5(5) . . . . ?
C2S C1S C6S C5S -1.7(5) . . . . ?
C2S C3S C4S C5S -1.9(5) . . . . ?
C3 P1 C9 C10 177.2(2) . . . . ?
C3 P1 C9 C14 -2.3(2) . . . . ?
C3 P1 C15 P2 89.73(15) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3S C4S C5S C6S 1.5(5) . . . . ?
C4 C3 C8 C7 2.8(4) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C4S C5S C6S C1S 0.3(5) . . . . ?
C5 C6 C7 C8 -2.3(4) . . . . ?
C6 C7 C8 C3 -0.3(4) . . . . ?
C6S C1S C2S C3S 1.3(4) . . . . ?
C8 C3 C4 C5 -2.8(4) . . . . ?
C9 P1 C3 C4 -79.8(2) . . . . ?
C9 P1 C3 C8 90.1(2) . . . . ?
C9 P1 C15 P2 -168.24(14) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C9 C14 C13 -1.0(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C12 C13 C14 C9 -1.0(4) . . . . ?
C14 C9 C10 C11 2.2(4) . . . . ?
C15 P1 C3 C4 22.0(3) . . . . ?
C15 P1 C3 C8 -168.1(2) . . . . ?
C15 P1 C9 C10 70.0(2) . . . . ?
C15 P1 C9 C14 -109.5(2) . . . . ?
C15 P2 C16 C17 -60.1(2) . . . . ?
C15 P2 C16 C21 118.3(2) . . . . ?
C15 P2 C22 C23 -46.9(2) . . . . ?
C15 P2 C22 C27 138.9(2) . . . . ?
C16 P2 C15 P1 -91.49(15) . . . . ?
C16 P2 C22 C23 -151.4(2) . . . . ?
C16 P2 C22 C27 34.4(2) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C16 C21 C20 -0.4(4) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
C21 C16 C17 C18 -0.1(4) . . . . ?
C22 P2 C15 P1 163.70(13) . . . . ?
C22 P2 C16 C17 43.4(3) . . . . ?
C22 P2 C16 C21 -138.2(2) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C27 C22 C23 C24 -1.2(4) . . . . ?
C28 P3 C34 C35 -113.7(2) . . . . ?
C28 P3 C34 C39 64.7(2) . . . . ?
C28 P3 C40 P4 163.86(14) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C29 C28 C33 C32 -1.3(4) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 1.4(4) . . . . ?
C33 C28 C29 C30 0.0(4) . . . . ?
C34 P3 C28 C29 30.4(2) . . . . ?
C34 P3 C28 C33 -157.0(2) . . . . ?
C34 P3 C40 P4 -91.23(16) . . . . ?
C34 C35 C36 C37 1.5(4) . . . . ?
C35 C34 C39 C38 -0.7(4) . . . . ?
C35 C36 C37 C38 -0.8(4) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C34 1.5(4) . . . . ?
C39 C34 C35 C36 -0.8(4) . . . . ?
C40 P3 C28 C29 136.0(2) . . . . ?
C40 P3 C28 C33 -51.4(2) . . . . ?
C40 P3 C34 C35 142.9(2) . . . . ?
C40 P3 C34 C39 -38.7(3) . . . . ?
C40 P4 C41 C42 29.5(3) . . . . ?
C40 P4 C41 C46 -158.7(2) . . . . ?
C40 P4 C47 C48 50.4(2) . . . . ?
C40 P4 C47 C52 -134.5(2) . . . . ?
C41 P4 C40 P3 -156.87(14) . . . . ?
C41 P4 C47 C48 -53.3(2) . . . . ?
C41 P4 C47 C52 121.8(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C41 0.3(4) . . . . ?
C46 C41 C42 C43 0.1(4) . . . . ?
C47 P4 C40 P3 101.95(15) . . . . ?
C47 P4 C41 C42 134.2(2) . . . . ?
C47 P4 C41 C46 -54.0(2) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
C48 C47 C52 C51 0.4(4) . . . . ?
C48 C49 C50 C51 0.7(5) . . . . ?
C49 C50 C51 C52 -0.2(5) . . . . ?
C50 C51 C52 C47 -0.4(5) . . . . ?
C52 C47 C48 C49 0.0(4) . . . . ?
C53 P5 C59 C60 -19.0(3) . . . . ?
C53 P5 C59 C64 167.6(2) . . . . ?
C53 P5 C65 P6 81.18(15) . . . . ?
C53 C54 C55 C56 -1.5(4) . . . . ?
C54 C53 C58 C57 1.9(4) . . . . ?
C54 C55 C56 C57 1.3(4) . . . . ?
C55 C56 C57 C58 0.4(4) . . . . ?
C56 C57 C58 C53 -2.1(4) . . . . ?
C58 C53 C54 C55 -0.1(4) . . . . ?
C59 P5 C53 C54 108.9(2) . . . . ?
C59 P5 C53 C58 -69.2(2) . . . . ?
C59 P5 C65 P6 -173.72(14) . . . . ?
C59 C60 C61 C62 -1.9(4) . . . . ?
C60 C59 C64 C63 0.9(4) . . . . ?
C60 C61 C62 C63 1.0(5) . . . . ?
C61 C62 C63 C64 0.7(5) . . . . ?
C62 C63 C64 C59 -1.7(4) . . . . ?
C64 C59 C60 C61 0.9(4) . . . . ?
C65 P5 C53 C54 -147.5(2) . . . . ?
C65 P5 C53 C58 34.4(2) . . . . ?
C65 P5 C59 C60 -125.3(2) . . . . ?
C65 P5 C59 C64 61.4(2) . . . . ?
C65 P6 C66 C67 105.9(2) . . . . ?
C65 P6 C66 C71 -68.8(2) . . . . ?
C65 P6 C72 C73 147.8(2) . . . . ?
C65 P6 C72 C77 -34.2(2) . . . . ?
C66 P6 C65 P5 -85.68(15) . . . . ?
C66 P6 C72 C73 44.7(2) . . . . ?
C66 P6 C72 C77 -137.3(2) . . . . ?
C66 C67 C68 C69 -2.1(4) . . . . ?
C67 C66 C71 C70 0.4(4) . . . . ?
C67 C68 C69 C70 1.3(4) . . . . ?
C68 C69 C70 C71 0.2(4) . . . . ?
C69 C70 C71 C66 -1.1(4) . . . . ?
C71 C66 C67 C68 1.2(4) . . . . ?
C72 P6 C65 P5 171.37(13) . . . . ?
C72 P6 C66 C67 -151.5(2) . . . . ?
C72 P6 C66 C71 33.8(2) . . . . ?
C72 C73 C74 C75 -1.7(4) . . . . ?
C73 C72 C77 C76 -1.8(4) . . . . ?
C73 C74 C75 C76 -0.6(4) . . . . ?
C74 C75 C76 C77 1.6(4) . . . . ?
C75 C76 C77 C72 -0.4(4) . . . . ?
C77 C72 C73 C74 2.9(4) . . . . ?
