# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_112_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2102266'
loop_
_audit_author_name
_audit_author_address
'Nicole A. Torquato'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        HSnNi3(dppm)3H
_chemical_formula_moiety         'C75 H67 Ni3 P6 Sn, C4 H10 O1'
_chemical_formula_sum            'C79 H77 Ni3 O P6 Sn'
_chemical_formula_weight         1523.04
_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'
Ni Ni 0.3393 1.1124 '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'
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'

_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                   15.7957(16)
_cell_length_b                   15.8530(16)
_cell_length_c                   15.9408(16)
_cell_angle_alpha                88.2340(10)
_cell_angle_beta                 74.0990(10)
_cell_angle_gamma                85.0760(10)
_cell_volume                     3824.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.2522
_exptl_absorpt_correction_T_min  0.2106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.8351.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1566
_exptl_crystal_preparation       
'4 eq. of NaB(Et)3H was added to Cl3SnNi3(dppm)3Cl'
_exptl_crystal_recrystallization_method 
'Vapor diffusion of Et2O into a THF solution of HSnNi3(dppm)3H'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0872
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35268
_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         25.687
_diffrn_reflns_theta_min         1.289
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_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       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_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                11964
_reflns_number_total             14525
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         14525
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.031
_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)+(0.0335P)²+1.0475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          SQUEEZE
_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
 C38-C33 \\sim C38A-C33A \\sim C38-C37 \\sim C38A-C37A \\sim C37-C36 \\sim
C37A-C36A \\sim C36-C35 ~
 C36A-C35A \\sim C35-C34 \\sim C35A-C34A \\sim C34-C33 \\sim C34A-C33A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C33A) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1S) = Uanis(C1T)
4. Rigid body (RIGU) restrains
 P3, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P3, C33, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1T, C2T, O1T, C3T, C4T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1S, C2S, O1S, C3S, C4S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Same fragment restrains
{O1S, C1S, C2S, C3S, C4S} sigma for 1-2: 0.005, 1-3: 0.01
as in
{O1T, C1T, C2T, C3T, C4T}
6. Others
 Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=
 Sof(H37)=Sof(C38)=Sof(H38)=FVAR(1)
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(H1TC)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=
 Sof(C3T)=Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(H4TC)=1-FVAR(2)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(2)
 Fixed Uiso: H(0.0235)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C25(H25A,H25B), C51(H51A,H51B), C2S(H2SA,H2SB), C3S(H3SA,H3SB),
 C2T(H2TA,H2TB), C3T(H3TA,H3TB)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C34A(H34A), C35(H35), C35A(H35A), C36(H36), C36A(H36A),
 C37(H37), C37A(H37A), C38(H38), C38A(H38A), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C71(H71),
  C72(H72), C73(H73), C74(H74), C75(H75)
7.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC), C1T(H1TA,H1TB,H1TC), C4T(H4TA,H4TB,
 H4TC)
;
_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
Sn1 Sn 0.91940(2) 0.24669(2) 0.11906(2) 0.01586(7) Uani 1 1 d . . . . .
Ni1 Ni 0.84304(2) 0.20403(2) 0.27292(2) 0.01393(10) Uani 1 1 d . . . . .
H H 0.761(2) 0.249(2) 0.232(2) 0.024 Uiso 1 1 d . U . . .
Ni2 Ni 0.78201(3) 0.34200(3) 0.19181(3) 0.01670(10) Uani 1 1 d . . . . .
Ni3 Ni 0.77592(3) 0.17543(3) 0.15662(2) 0.01623(10) Uani 1 1 d . . . . .
P1 P 0.75677(5) 0.12866(5) 0.37285(5) 0.01512(17) Uani 1 1 d . . . . .
P2 P 0.93777(5) 0.26219(5) 0.31861(5) 0.01471(17) Uani 1 1 d . . . . .
P3 P 0.84513(6) 0.42432(5) 0.25706(5) 0.01884(18) Uani 1 1 d . . . . .
P4 P 0.72750(6) 0.37752(6) 0.08381(6) 0.0224(2) Uani 1 1 d . . . . .
P5 P 0.76793(6) 0.19234(6) 0.02580(5) 0.02041(19) Uani 1 1 d . . . . .
P6 P 0.70068(6) 0.07000(5) 0.21866(5) 0.01802(18) Uani 1 1 d . . . . .
C1 C 0.7307(2) 0.0360(2) 0.3197(2) 0.0191(7) Uani 1 1 d . . . . .
H1A H 0.680930 0.008925 0.360056 0.023 Uiso 1 1 calc R U . . .
H1B H 0.782552 -0.005971 0.305448 0.023 Uiso 1 1 calc R U . . .
C2 C 0.6464(2) 0.1750(2) 0.4300(2) 0.0181(7) Uani 1 1 d . . . . .
C3 C 0.5804(2) 0.1266(2) 0.4802(2) 0.0245(8) Uani 1 1 d . . . . .
H3 H 0.592460 0.067372 0.486675 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4972(2) 0.1649(3) 0.5206(2) 0.0307(8) Uani 1 1 d . . . . .
H4 H 0.452407 0.131600 0.553876 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4796(2) 0.2510(3) 0.5125(3) 0.0364(9) Uani 1 1 d . . . . .
H5 H 0.422566 0.276816 0.539935 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5443(2) 0.2995(2) 0.4647(2) 0.0306(8) Uani 1 1 d . . . . .
H6 H 0.532378 0.359058 0.460631 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6272(2) 0.2618(2) 0.4224(2) 0.0233(7) Uani 1 1 d . . . . .
H7 H 0.671083 0.295427 0.388122 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7948(2) 0.0754(2) 0.4617(2) 0.0180(7) Uani 1 1 d . . . . .
C9 C 0.7592(2) 0.0962(2) 0.5490(2) 0.0252(8) Uani 1 1 d . . . . .
H9 H 0.710945 0.137921 0.565200 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7937(3) 0.0563(3) 0.6130(2) 0.0354(9) Uani 1 1 d . . . . .
H10 H 0.769012 0.071174 0.672546 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8634(3) -0.0043(3) 0.5903(3) 0.0404(11) Uani 1 1 d . . . . .
H11 H 0.886567 -0.031918 0.633906 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8994(3) -0.0248(3) 0.5037(3) 0.0398(10) Uani 1 1 d . . . . .
H12 H 0.947486 -0.066760 0.487521 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8656(2) 0.0155(2) 0.4404(2) 0.0314(9) Uani 1 1 d . . . . .
H13 H 0.891811 0.001642 0.380910 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9191(2) 0.26254(19) 0.4379(2) 0.0174(7) Uani 1 1 d . . . . .
C15 C 0.8350(2) 0.2893(2) 0.4888(2) 0.0228(7) Uani 1 1 d . . . . .
H15 H 0.790111 0.305916 0.461026 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8150(2) 0.2925(2) 0.5791(2) 0.0307(8) Uani 1 1 d . . . . .
H16 H 0.757186 0.311317 0.612354 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8799(3) 0.2681(3) 0.6203(2) 0.0439(11) Uani 1 1 d . . . . .
H17 H 0.867362 0.270275 0.682025 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9634(3) 0.2406(3) 0.5700(3) 0.0472(12) Uani 1 1 d . . . . .
H18 H 1.007967 0.222793 0.597927 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9831(2) 0.2383(3) 0.4805(2) 0.0348(9) Uani 1 1 d . . . . .
H19 H 1.041197 0.220033 0.447541 0.042 Uiso 1 1 calc R U . . .
C20 C 1.0566(2) 0.2285(2) 0.2807(2) 0.0203(7) Uani 1 1 d . . . . .
C21 C 1.1226(2) 0.2753(2) 0.2942(2) 0.0290(8) Uani 1 1 d . . . . .
H21 H 1.106758 0.326863 0.325637 0.035 Uiso 1 1 calc R U . . .
C22 C 1.2106(2) 0.2477(3) 0.2626(3) 0.0399(10) Uani 1 1 d . . . . .
H22 H 1.254994 0.280800 0.270909 0.048 Uiso 1 1 calc R U . . .
C23 C 1.2343(2) 0.1710(3) 0.2185(2) 0.0405(11) Uani 1 1 d . . . . .
H23 H 1.294835 0.151152 0.198294 0.049 Uiso 1 1 calc R U . . .
C24 C 1.1707(2) 0.1239(3) 0.2040(2) 0.0340(9) Uani 1 1 d . . . . .
H24 H 1.187015 0.072123 0.172954 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9418(2) 0.3769(2) 0.2915(2) 0.0179(7) Uani 1 1 d . . . . .
H25A H 0.945810 0.407614 0.343289 0.022 Uiso 1 1 calc R U . . .
H25B H 0.995991 0.385105 0.244119 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7658(2) 0.4676(2) 0.3563(2) 0.0242(7) Uani 1 1 d . . . . .
C27 C 0.6802(2) 0.4914(2) 0.3518(3) 0.0329(9) Uani 1 1 d . . . . .
H27 H 0.665619 0.484798 0.298477 0.039 Uiso 1 1 calc R U . . .
C28 C 1.0818(2) 0.1528(2) 0.2353(2) 0.0249(8) Uani 1 1 d . . . . .
H28 H 1.037781 0.120184 0.225432 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6160(3) 0.5244(3) 0.4230(3) 0.0439(11) Uani 1 1 d . . . . .
H29 H 0.557969 0.540315 0.418697 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6368(3) 0.5339(3) 0.5005(3) 0.0555(14) Uani 1 1 d . . . . .
H30 H 0.592489 0.555207 0.550092 0.067 Uiso 1 1 calc R U . . .
C31 C 0.7219(3) 0.5127(3) 0.5067(3) 0.0517(13) Uani 1 1 d . . . . .
H31 H 0.736563 0.520835 0.559650 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7856(3) 0.4792(3) 0.4342(2) 0.0367(9) Uani 1 1 d . . . . .
H32 H 0.843858 0.464121 0.438393 0.044 Uiso 1 1 calc R U . . .
C33 C 0.8833(13) 0.5211(10) 0.2069(8) 0.016(3) Uani 0.36(3) 1 d D U P A 1
C33A C 0.8996(9) 0.5213(6) 0.2063(5) 0.0195(19) Uani 0.64(3) 1 d D U P A 2
C34 C 0.8860(15) 0.5938(8) 0.2513(10) 0.034(4) Uani 0.36(3) 1 d D . P A 1
H34 H 0.860859 0.595980 0.312653 0.040 Uiso 0.36(3) 1 calc R U P A 1
C34A C 0.9296(12) 0.5791(6) 0.2525(6) 0.045(3) Uani 0.64(3) 1 d D . P A 2
H34A H 0.922310 0.570522 0.313236 0.054 Uiso 0.64(3) 1 calc R U P A 2
C35 C 0.9248(17) 0.6636(10) 0.2077(11) 0.045(5) Uani 0.36(3) 1 d D . P A 1
H35 H 0.923761 0.714118 0.238720 0.054 Uiso 0.36(3) 1 calc R U P A 1
C35A C 0.9700(12) 0.6492(6) 0.2119(6) 0.053(3) Uani 0.64(3) 1 d D . P A 2
H35A H 0.992593 0.686388 0.244587 0.063 Uiso 0.64(3) 1 calc R U P A 2
C36 C 0.9652(19) 0.6597(16) 0.1188(10) 0.029(4) Uani 0.36(3) 1 d D . P A 1
H36 H 0.993230 0.706890 0.088814 0.035 Uiso 0.36(3) 1 calc R U P A 1
C36A C 0.9781(12) 0.6661(10) 0.1249(6) 0.031(2) Uani 0.64(3) 1 d D . P A 2
H36A H 1.004502 0.715056 0.097443 0.037 Uiso 0.64(3) 1 calc R U P A 2
C37 C 0.9644(17) 0.5865(12) 0.0743(12) 0.028(4) Uani 0.36(3) 1 d D . P A 1
H37 H 0.990605 0.583811 0.013135 0.033 Uiso 0.36(3) 1 calc R U P A 1
C37A C 0.9466(10) 0.6098(8) 0.0788(7) 0.028(2) Uani 0.64(3) 1 d D . P A 2
H37A H 0.951615 0.620015 0.018636 0.034 Uiso 0.64(3) 1 calc R U P A 2
C38 C 0.9253(16) 0.5170(13) 0.1185(8) 0.022(4) Uani 0.36(3) 1 d D . P A 1
H38 H 0.927494 0.466011 0.087870 0.027 Uiso 0.36(3) 1 calc R U P A 1
C38A C 0.9075(9) 0.5382(8) 0.1189(5) 0.025(2) Uani 0.64(3) 1 d D . P A 2
H38A H 0.886030 0.500431 0.085845 0.029 Uiso 0.64(3) 1 calc R U P A 2
C39 C 0.7449(3) 0.4802(2) 0.0264(3) 0.0351(10) Uani 1 1 d . . . . .
C40 C 0.6991(4) 0.5524(3) 0.0699(3) 0.0545(14) Uani 1 1 d . . . . .
H40 H 0.658443 0.547199 0.125744 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7126(5) 0.6323(3) 0.0317(4) 0.077(2) Uani 1 1 d . . . . .
H41 H 0.681379 0.681006 0.062199 0.092 Uiso 1 1 calc R U . . .
C42 C 0.7707(5) 0.6416(3) -0.0495(4) 0.083(2) Uani 1 1 d . . . . .
H42 H 0.779280 0.696039 -0.075447 0.099 Uiso 1 1 calc R U . . .
C43 C 0.8150(5) 0.5716(4) -0.0913(4) 0.081(2) Uani 1 1 d . . . . .
H43 H 0.855436 0.577257 -0.147184 0.097 Uiso 1 1 calc R U . . .
C44 C 0.8027(4) 0.4909(3) -0.0539(3) 0.0578(13) Uani 1 1 d . . . . .
H44 H 0.834956 0.442773 -0.084817 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6067(2) 0.3821(2) 0.1119(3) 0.0307(9) Uani 1 1 d . . . . .
C46 C 0.5598(3) 0.3997(3) 0.0502(3) 0.0479(12) Uani 1 1 d . . . . .
H46 H 0.590804 0.411883 -0.008347 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4685(3) 0.3998(3) 0.0730(4) 0.0712(18) Uani 1 1 d . . . . .
H47 H 0.437221 0.409904 0.030107 0.085 Uiso 1 1 calc R U . . .
C48 C 0.4234(3) 0.3848(4) 0.1595(5) 0.082(2) Uani 1 1 d . . . . .
H48 H 0.360792 0.386101 0.175943 0.098 Uiso 1 1 calc R U . . .
C49 C 0.4683(3) 0.3683(3) 0.2212(4) 0.0613(15) Uani 1 1 d . . . . .
H49 H 0.436873 0.357219 0.279878 0.074 Uiso 1 1 calc R U . . .
C50 C 0.5600(3) 0.3677(2) 0.1980(3) 0.0369(10) Uani 1 1 d . . . . .
H50 H 0.590792 0.357426 0.241238 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7640(2) 0.3045(2) -0.0099(2) 0.0244(8) Uani 1 1 d . . . . .
H51A H 0.823449 0.317536 -0.045512 0.029 Uiso 1 1 calc R U . . .
H51B H 0.722953 0.313379 -0.046998 0.029 Uiso 1 1 calc R U . . .
C52 C 0.8563(2) 0.1423(2) -0.0630(2) 0.0235(7) Uani 1 1 d . . . . .
C53 C 0.8787(3) 0.1706(3) -0.1488(2) 0.0444(11) Uani 1 1 d . . . . .
H53 H 0.851107 0.222331 -0.163572 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9404(3) 0.1250(3) -0.2128(3) 0.0478(12) Uani 1 1 d . . . . .
H54 H 0.955388 0.145623 -0.271206 0.057 Uiso 1 1 calc R U . . .
C55 C 0.9804(3) 0.0492(3) -0.1924(2) 0.0359(9) Uani 1 1 d . . . . .
H55 H 1.022802 0.017500 -0.236495 0.043 Uiso 1 1 calc R U . . .
C56 C 0.9584(3) 0.0199(3) -0.1076(2) 0.0338(9) Uani 1 1 d . . . . .
H56 H 0.985070 -0.032570 -0.093287 0.041 Uiso 1 1 calc R U . . .
C57 C 0.8978(2) 0.0666(2) -0.0433(2) 0.0277(8) Uani 1 1 d . . . . .
H57 H 0.884208 0.046527 0.015237 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6710(2) 0.1562(2) -0.0023(2) 0.0259(8) Uani 1 1 d . . . . .
C59 C 0.6786(3) 0.1031(3) -0.0736(3) 0.0529(13) Uani 1 1 d . . . . .
H59 H 0.735260 0.085339 -0.110334 0.063 Uiso 1 1 calc R U . . .
C60 C 0.6031(3) 0.0767(4) -0.0900(3) 0.0696(17) Uani 1 1 d . . . . .
H60 H 0.608565 0.039744 -0.137304 0.084 Uiso 1 1 calc R U . . .
C61 C 0.5129(3) 0.1547(3) 0.0316(3) 0.0563(13) Uani 1 1 d . . . . .
H61 H 0.455955 0.172881 0.067499 0.068 Uiso 1 1 calc R U . . .
C62 C 0.5213(3) 0.1032(4) -0.0390(3) 0.0678(16) Uani 1 1 d . . . . .
H62 H 0.470083 0.086122 -0.051950 0.081 Uiso 1 1 calc R U . . .
C63 C 0.5879(3) 0.1799(3) 0.0499(3) 0.0355(9) Uani 1 1 d . . . . .
H63 H 0.581789 0.214188 0.099439 0.043 Uiso 1 1 calc R U . . .
C64 C 0.7358(2) -0.0237(2) 0.1495(2) 0.0217(7) Uani 1 1 d . . . . .
C65 C 0.8176(2) -0.0672(2) 0.1437(2) 0.0303(8) Uani 1 1 d . . . . .
H65 H 0.850057 -0.054388 0.183095 0.036 Uiso 1 1 calc R U . . .
C66 C 0.8522(3) -0.1289(2) 0.0813(2) 0.0357(9) Uani 1 1 d . . . . .
H66 H 0.908386 -0.157589 0.077848 0.043 Uiso 1 1 calc R U . . .
C67 C 0.8055(3) -0.1491(3) 0.0239(3) 0.0417(11) Uani 1 1 d . . . . .
H67 H 0.829256 -0.191581 -0.018793 0.050 Uiso 1 1 calc R U . . .
C68 C 0.7247(3) -0.1072(3) 0.0290(2) 0.0407(10) Uani 1 1 d . . . . .
H68 H 0.692436 -0.121107 -0.010281 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6892(3) -0.0445(2) 0.0912(2) 0.0310(9) Uani 1 1 d . . . . .
H69 H 0.633136 -0.015915 0.093950 0.037 Uiso 1 1 calc R U . . .
C70 C 0.5799(2) 0.0677(2) 0.2577(2) 0.0203(7) Uani 1 1 d . . . . .
C71 C 0.5381(2) -0.0069(2) 0.2767(2) 0.0275(8) Uani 1 1 d . . . . .
H71 H 0.572070 -0.059791 0.265058 0.033 Uiso 1 1 calc R U . . .
C72 C 0.4477(2) -0.0053(3) 0.3123(2) 0.0323(9) Uani 1 1 d . . . . .
H72 H 0.419965 -0.056805 0.325385 0.039 Uiso 1 1 calc R U . . .
C73 C 0.3979(3) 0.0713(3) 0.3287(3) 0.0368(10) Uani 1 1 d . . . . .
H73 H 0.335765 0.072566 0.353194 0.044 Uiso 1 1 calc R U . . .
C74 C 0.4383(3) 0.1465(3) 0.3097(3) 0.0366(9) Uani 1 1 d . . . . .
H74 H 0.404046 0.199324 0.320299 0.044 Uiso 1 1 calc R U . . .
C75 C 0.5292(2) 0.1440(2) 0.2749(2) 0.0281(8) Uani 1 1 d . . . . .
H75 H 0.557071 0.195533 0.262748 0.034 Uiso 1 1 calc R U . . .
O1S O 0.2626(3) 0.2562(3) 0.6222(3) 0.0382(13) Uani 0.686(9) 1 d D . P B 1
C1S C 0.2236(9) 0.2567(8) 0.4887(7) 0.066(3) Uani 0.686(9) 1 d D . P B 1
H1SA H 0.189101 0.310940 0.504933 0.100 Uiso 0.686(9) 1 calc R U P B 1
H1SB H 0.194954 0.223788 0.454826 0.100 Uiso 0.686(9) 1 calc R U P B 1
H1SC H 0.283277 0.266942 0.453453 0.100 Uiso 0.686(9) 1 calc R U P B 1
C2S C 0.2289(7) 0.2095(6) 0.5674(5) 0.054(2) Uani 0.686(9) 1 d D . P B 1
H2SA H 0.169271 0.193882 0.599585 0.065 Uiso 0.686(9) 1 calc R U P B 1
H2SB H 0.267249 0.156584 0.550737 0.065 Uiso 0.686(9) 1 calc R U P B 1
C3S C 0.2673(6) 0.2148(5) 0.6992(4) 0.054(2) Uani 0.686(9) 1 d D . P B 1
H3SA H 0.301904 0.159473 0.685399 0.065 Uiso 0.686(9) 1 calc R U P B 1
H3SB H 0.207109 0.204157 0.734682 0.065 Uiso 0.686(9) 1 calc R U P B 1
C4S C 0.3099(9) 0.2669(11) 0.7502(7) 0.065(4) Uani 0.686(9) 1 d D . P B 1
H4SA H 0.309109 0.238676 0.805898 0.097 Uiso 0.686(9) 1 calc R U P B 1
H4SB H 0.277474 0.322820 0.761113 0.097 Uiso 0.686(9) 1 calc R U P B 1
H4SC H 0.371171 0.273543 0.716922 0.097 Uiso 0.686(9) 1 calc R U P B 1
O1T O 0.2822(5) 0.1988(7) 0.6250(6) 0.040(3) Uani 0.314(9) 1 d D . P B 2
C1T C 0.239(2) 0.233(2) 0.4954(14) 0.066(3) Uani 0.314(9) 1 d D . P B 2
H1TA H 0.196372 0.281757 0.517339 0.100 Uiso 0.314(9) 1 calc R U P B 2
H1TB H 0.221355 0.205642 0.449035 0.100 Uiso 0.314(9) 1 calc R U P B 2
H1TC H 0.297798 0.252499 0.472188 0.100 Uiso 0.314(9) 1 calc R U P B 2
C2T C 0.2386(14) 0.1731(13) 0.5662(12) 0.061(4) Uani 0.314(9) 1 d D . P B 2
H2TA H 0.176709 0.164344 0.598262 0.074 Uiso 0.314(9) 1 calc R U P B 2
H2TB H 0.267111 0.117985 0.541190 0.074 Uiso 0.314(9) 1 calc R U P B 2
C3T C 0.2330(8) 0.2571(9) 0.6866(10) 0.048(4) Uani 0.314(9) 1 d D . P B 2
H3TA H 0.176001 0.234671 0.717276 0.057 Uiso 0.314(9) 1 calc R U P B 2
H3TB H 0.220369 0.310554 0.656910 0.057 Uiso 0.314(9) 1 calc R U P B 2
C4T C 0.2820(14) 0.274(2) 0.7514(11) 0.042(5) Uani 0.314(9) 1 d D . P B 2
H4TA H 0.245974 0.315056 0.794575 0.063 Uiso 0.314(9) 1 calc R U P B 2
H4TB H 0.337693 0.298177 0.721271 0.063 Uiso 0.314(9) 1 calc R U P B 2
H4TC H 0.294383 0.221604 0.780937 0.063 Uiso 0.314(9) 1 calc R U P B 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
Sn1 Ni1 2.5187(5) . ?
Sn1 Ni2 2.5502(5) . ?
Sn1 Ni3 2.5348(5) . ?
Ni1 H 1.70(3) . ?
Ni1 Ni2 2.7445(6) . ?
Ni1 Ni3 2.4449(5) . ?
Ni1 P1 2.1897(9) . ?
Ni1 P2 2.1203(9) . ?
Ni2 H 1.62(3) . ?
Ni2 Ni3 2.7315(6) . ?
Ni2 P3 2.1574(9) . ?
Ni2 P4 2.1659(9) . ?
Ni3 H 1.66(3) . ?
Ni3 P5 2.1308(9) . ?
Ni3 P6 2.1862(9) . ?
P1 C1 1.848(3) . ?
P1 C2 1.834(3) . ?
P1 C8 1.839(3) . ?
P2 C14 1.843(3) . ?
P2 C20 1.844(3) . ?
P2 C25 1.859(3) . ?
P3 C25 1.853(3) . ?
P3 C26 1.838(4) . ?
P3 C33 1.782(16) . ?
P3 C33A 1.879(9) . ?
P4 C39 1.847(4) . ?
P4 C45 1.832(4) . ?
P4 C51 1.851(4) . ?
P5 C51 1.851(3) . ?
P5 C52 1.838(4) . ?
P5 C58 1.848(3) . ?
P6 C1 1.852(3) . ?
P6 C64 1.832(3) . ?
P6 C70 1.840(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.399(4) . ?
C2 C7 1.391(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C13 1.377(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 C19 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(5) . ?
C20 C28 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(6) . ?
C24 H24 0.9500 . ?
C24 C28 1.396(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.394(5) . ?
C26 C32 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C29 1.380(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(7) . ?
C33 C38 1.384(7) . ?
C33A C34A 1.384(6) . ?
C33A C38A 1.384(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(7) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.382(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(7) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.378(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(7) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.379(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(7) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.391(6) . ?
C38 H38 0.9500 . ?
C38A H38A 0.9500 . ?
C39 C40 1.396(6) . ?
C39 C44 1.369(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.349(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(5) . ?
C45 C50 1.391(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(6) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.386(5) . ?
C52 C57 1.387(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.407(5) . ?
C58 C63 1.376(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(6) . ?
C60 H60 0.9500 . ?
C60 C62 1.364(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(7) . ?
C61 C63 1.389(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.393(5) . ?
C64 C69 1.395(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(5) . ?
C70 C75 1.384(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(5) . ?
C75 H75 0.9500 . ?
O1S C2S 1.396(6) . ?
O1S C3S 1.391(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.460(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.494(9) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1T C2T 1.395(7) . ?
O1T C3T 1.391(7) . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C1T C2T 1.454(9) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.494(10) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 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
Ni1 Sn1 Ni2 65.558(14) . . ?
Ni1 Sn1 Ni3 57.867(13) . . ?
Ni3 Sn1 Ni2 64.982(16) . . ?
Sn1 Ni1 H 75.2(11) . . ?
Sn1 Ni1 Ni2 57.774(13) . . ?
Ni2 Ni1 H 33.2(11) . . ?
Ni3 Ni1 Sn1 61.396(15) . . ?
Ni3 Ni1 H 42.6(11) . . ?
Ni3 Ni1 Ni2 63.211(16) . . ?
P1 Ni1 Sn1 154.93(3) . . ?
P1 Ni1 H 95.0(11) . . ?
P1 Ni1 Ni2 123.30(3) . . ?
P1 Ni1 Ni3 95.68(3) . . ?
P2 Ni1 Sn1 89.94(3) . . ?
P2 Ni1 H 129.7(11) . . ?
P2 Ni1 Ni2 98.63(3) . . ?
P2 Ni1 Ni3 150.94(3) . . ?
P2 Ni1 P1 113.38(3) . . ?
Sn1 Ni2 Ni1 56.668(13) . . ?
Sn1 Ni2 H 75.5(12) . . ?
Sn1 Ni2 Ni3 57.236(13) . . ?
Ni1 Ni2 H 35.1(11) . . ?
Ni3 Ni2 Ni1 53.035(14) . . ?
Ni3 Ni2 H 34.0(11) . . ?
P3 Ni2 Sn1 97.24(3) . . ?
P3 Ni2 Ni1 90.17(3) . . ?
P3 Ni2 H 119.0(11) . . ?
P3 Ni2 Ni3 142.09(3) . . ?
P3 Ni2 P4 125.74(4) . . ?
P4 Ni2 Sn1 102.51(3) . . ?
P4 Ni2 Ni1 142.25(3) . . ?
P4 Ni2 H 114.8(11) . . ?
P4 Ni2 Ni3 89.42(3) . . ?
Sn1 Ni3 H 75.3(12) . . ?
Sn1 Ni3 Ni2 57.782(13) . . ?
Ni1 Ni3 Sn1 60.737(14) . . ?
Ni1 Ni3 H 43.9(11) . . ?
Ni1 Ni3 Ni2 63.754(15) . . ?
Ni2 Ni3 H 33.1(11) . . ?
P5 Ni3 Sn1 90.49(3) . . ?
P5 Ni3 Ni1 150.68(3) . . ?
P5 Ni3 H 127.8(11) . . ?
P5 Ni3 Ni2 97.30(3) . . ?
P5 Ni3 P6 110.21(3) . . ?
P6 Ni3 Sn1 148.79(3) . . ?
P6 Ni3 Ni1 98.40(3) . . ?
P6 Ni3 H 106.6(12) . . ?
P6 Ni3 Ni2 136.92(3) . . ?
C1 P1 Ni1 108.38(10) . . ?
C2 P1 Ni1 118.97(11) . . ?
C2 P1 C1 101.87(15) . . ?
C2 P1 C8 102.51(14) . . ?
C8 P1 Ni1 121.81(10) . . ?
C8 P1 C1 100.07(14) . . ?
C14 P2 Ni1 115.82(10) . . ?
C14 P2 C20 101.82(14) . . ?
C14 P2 C25 101.81(14) . . ?
C20 P2 Ni1 121.69(11) . . ?
C20 P2 C25 99.42(15) . . ?
C25 P2 Ni1 113.31(10) . . ?
C25 P3 Ni2 116.82(10) . . ?
C25 P3 C33A 95.0(4) . . ?
C26 P3 Ni2 110.24(12) . . ?
C26 P3 C25 106.01(15) . . ?
C26 P3 C33A 101.9(3) . . ?
C33 P3 Ni2 120.3(5) . . ?
C33 P3 C25 102.4(7) . . ?
C33 P3 C26 98.9(5) . . ?
C33A P3 Ni2 124.4(2) . . ?
C39 P4 Ni2 122.21(11) . . ?
C39 P4 C51 100.20(17) . . ?
C45 P4 Ni2 113.99(12) . . ?
C45 P4 C39 99.35(17) . . ?
C45 P4 C51 104.13(17) . . ?
C51 P4 Ni2 114.34(11) . . ?
C51 P5 Ni3 113.72(11) . . ?
C52 P5 Ni3 118.92(11) . . ?
C52 P5 C51 102.41(16) . . ?
C52 P5 C58 99.41(16) . . ?
C58 P5 Ni3 118.33(11) . . ?
C58 P5 C51 101.25(15) . . ?
C1 P6 Ni3 110.55(10) . . ?
C64 P6 Ni3 109.34(11) . . ?
C64 P6 C1 102.86(15) . . ?
C64 P6 C70 103.81(15) . . ?
C70 P6 Ni3 127.83(12) . . ?
C70 P6 C1 99.60(14) . . ?
P1 C1 P6 109.83(16) . . ?
P1 C1 H1A 109.7 . . ?
P1 C1 H1B 109.7 . . ?
P6 C1 H1A 109.7 . . ?
P6 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 P1 122.7(3) . . ?
C7 C2 P1 118.6(2) . . ?
C7 C2 C3 118.7(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 P1 123.3(3) . . ?
C13 C8 P1 118.5(3) . . ?
C13 C8 C9 118.1(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.5(4) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 P2 117.7(2) . . ?
C19 C14 P2 124.6(3) . . ?
C19 C14 C15 117.6(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P2 123.6(3) . . ?
C28 C20 P2 118.2(3) . . ?
C28 C20 C21 118.3(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C28 119.3(4) . . ?
C28 C24 H24 120.3 . . ?
P2 C25 H25A 108.7 . . ?
P2 C25 H25B 108.7 . . ?
P3 C25 P2 114.04(16) . . ?
P3 C25 H25A 108.7 . . ?
P3 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 P3 117.3(3) . . ?
C32 C26 P3 124.6(3) . . ?
C32 C26 C27 118.1(3) . . ?
C26 C27 H27 119.3 . . ?
C29 C27 C26 121.5(4) . . ?
C29 C27 H27 119.3 . . ?
C20 C28 C24 121.2(3) . . ?
C20 C28 H28 119.4 . . ?
C24 C28 H28 119.4 . . ?
C27 C29 H29 120.3 . . ?
C30 C29 C27 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C26 C32 C31 121.3(4) . . ?
C26 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 P3 124.8(10) . . ?
C34 C33 C38 118.7(15) . . ?
C38 C33 P3 115.6(11) . . ?
C34A C33A P3 123.4(6) . . ?
C34A C33A C38A 117.7(9) . . ?
C38A C33A P3 118.8(7) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(13) . . ?
C35 C34 H34 119.5 . . ?
C33A C34A H34A 119.4 . . ?
C35A C34A C33A 121.2(8) . . ?
C35A C34A H34A 119.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(14) . . ?
C36 C35 H35 120.0 . . ?
C34A C35A H35A 119.4 . . ?
C36A C35A C34A 121.1(8) . . ?
C36A C35A H35A 119.4 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(16) . . ?
C37 C36 H36 120.3 . . ?
C35A C36A H36A 121.0 . . ?
C35A C36A C37A 118.0(10) . . ?
C37A C36A H36A 121.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(17) . . ?
C38 C37 H37 119.8 . . ?
C36A C37A H37A 119.4 . . ?
C36A C37A C38A 121.1(9) . . ?
C38A C37A H37A 119.4 . . ?
C33 C38 C37 120.6(17) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C33A C38A C37A 120.8(10) . . ?
C33A C38A H38A 119.6 . . ?
C37A C38A H38A 119.6 . . ?
C40 C39 P4 117.5(3) . . ?
C44 C39 P4 124.6(3) . . ?
C44 C39 C40 117.8(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(6) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.5(5) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(6) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 121.0(5) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 P4 122.4(3) . . ?
C50 C45 P4 118.9(3) . . ?
C50 C45 C46 118.7(4) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(5) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(5) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.5(4) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
P4 C51 P5 111.87(18) . . ?
P4 C51 H51A 109.2 . . ?
P4 C51 H51B 109.2 . . ?
P5 C51 H51A 109.2 . . ?
P5 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 P5 124.9(3) . . ?
C53 C52 C57 118.1(3) . . ?
C57 C52 P5 116.7(2) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(4) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 121.0(3) . . ?
C56 C57 H57 119.5 . . ?
C59 C58 P5 122.7(3) . . ?
C63 C58 P5 118.9(3) . . ?
C63 C58 C59 118.4(3) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.6 . . ?
C62 C60 C59 120.8(4) . . ?
C62 C60 H60 119.6 . . ?
C62 C61 H61 120.1 . . ?
C62 C61 C63 119.8(4) . . ?
C63 C61 H61 120.1 . . ?
C60 C62 C61 120.0(4) . . ?
C60 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C58 C63 C61 121.2(4) . . ?
C58 C63 H63 119.4 . . ?
C61 C63 H63 119.4 . . ?
C65 C64 P6 119.8(3) . . ?
C65 C64 C69 118.2(3) . . ?
C69 C64 P6 121.1(3) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 120.9(4) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.5(4) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(4) . . ?
C69 C68 H68 119.6 . . ?
C64 C69 C68 120.2(4) . . ?
C64 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 P6 123.0(3) . . ?
C75 C70 P6 118.2(3) . . ?
C75 C70 C71 118.6(3) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 120.9(4) . . ?
C72 C71 H71 119.5 . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.8(3) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.2(4) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.5(4) . . ?
C75 C74 H74 120.3 . . ?
C70 C75 C74 121.0(4) . . ?
C70 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C3S O1S C2S 114.6(5) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 112.2(6) . . ?
O1S C2S H2SA 109.2 . . ?
O1S C2S H2SB 109.2 . . ?
C1S C2S H2SA 109.2 . . ?
C1S C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?
O1S C3S H3SA 109.5 . . ?
O1S C3S H3SB 109.5 . . ?
O1S C3S C4S 110.6(8) . . ?
H3SA C3S H3SB 108.1 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3T O1T C2T 114.8(8) . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
O1T C2T C1T 113.6(9) . . ?
O1T C2T H2TA 108.8 . . ?
O1T C2T H2TB 108.8 . . ?
C1T C2T H2TA 108.8 . . ?
C1T C2T H2TB 108.8 . . ?
H2TA C2T H2TB 107.7 . . ?
O1T C3T H3TA 109.5 . . ?
O1T C3T H3TB 109.5 . . ?
O1T C3T C4T 110.8(10) . . ?
H3TA C3T H3TB 108.1 . . ?
C4T C3T H3TA 109.5 . . ?
C4T C3T H3TB 109.5 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 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
Ni1 P1 C1 P6 -45.64(18) . . . . ?
Ni1 P1 C2 C3 165.7(2) . . . . ?
Ni1 P1 C2 C7 -13.6(3) . . . . ?
Ni1 P1 C8 C9 115.5(3) . . . . ?
Ni1 P1 C8 C13 -60.4(3) . . . . ?
Ni1 P2 C14 C15 -48.7(3) . . . . ?
Ni1 P2 C14 C19 131.6(3) . . . . ?
Ni1 P2 C20 C21 166.2(2) . . . . ?
Ni1 P2 C20 C28 -13.1(3) . . . . ?
Ni1 P2 C25 P3 15.3(2) . . . . ?
Ni2 P3 C25 P2 -30.1(2) . . . . ?
Ni2 P3 C26 C27 -39.9(3) . . . . ?
Ni2 P3 C26 C32 141.2(3) . . . . ?
Ni2 P3 C33 C34 148.4(15) . . . . ?
Ni2 P3 C33 C38 -42(2) . . . . ?
Ni2 P3 C33A C34A 171.4(9) . . . . ?
Ni2 P3 C33A C38A -6.1(14) . . . . ?
Ni2 P4 C39 C40 -73.1(3) . . . . ?
Ni2 P4 C39 C44 103.7(4) . . . . ?
Ni2 P4 C45 C46 -176.8(3) . . . . ?
Ni2 P4 C45 C50 3.4(3) . . . . ?
Ni2 P4 C51 P5 40.6(2) . . . . ?
Ni3 P5 C51 P4 -20.8(2) . . . . ?
Ni3 P5 C52 C53 -154.8(3) . . . . ?
Ni3 P5 C52 C57 31.2(3) . . . . ?
Ni3 P5 C58 C59 -128.6(3) . . . . ?
Ni3 P5 C58 C63 49.3(3) . . . . ?
Ni3 P6 C1 P1 33.75(19) . . . . ?
Ni3 P6 C64 C65 73.1(3) . . . . ?
Ni3 P6 C64 C69 -96.2(3) . . . . ?
Ni3 P6 C70 C71 163.9(2) . . . . ?
Ni3 P6 C70 C75 -20.9(3) . . . . ?
P1 C2 C3 C4 -178.6(3) . . . . ?
P1 C2 C7 C6 -180.0(3) . . . . ?
P1 C8 C9 C10 -176.9(3) . . . . ?
P1 C8 C13 C12 177.8(3) . . . . ?
P2 C14 C15 C16 -179.4(3) . . . . ?
P2 C14 C19 C18 -180.0(3) . . . . ?
P2 C20 C21 C22 -178.6(3) . . . . ?
P2 C20 C28 C24 179.4(3) . . . . ?
P3 C26 C27 C29 179.9(3) . . . . ?
P3 C26 C32 C31 179.8(3) . . . . ?
P3 C33 C34 C35 173.5(13) . . . . ?
P3 C33 C38 C37 -174.5(15) . . . . ?
P3 C33A C34A C35A 179.4(8) . . . . ?
P3 C33A C38A C37A 179.3(8) . . . . ?
P4 C39 C40 C41 176.9(4) . . . . ?
P4 C39 C44 C43 -177.0(4) . . . . ?
P4 C45 C46 C47 177.7(4) . . . . ?
P4 C45 C50 C49 -178.2(3) . . . . ?
P5 C52 C53 C54 -173.9(4) . . . . ?
P5 C52 C57 C56 173.3(3) . . . . ?
P5 C58 C59 C60 178.6(4) . . . . ?
P5 C58 C63 C61 179.8(4) . . . . ?
P6 C64 C65 C66 -168.9(3) . . . . ?
P6 C64 C69 C68 169.2(3) . . . . ?
P6 C70 C71 C72 174.9(3) . . . . ?
P6 C70 C75 C74 -175.9(3) . . . . ?
C1 P1 C2 C3 46.7(3) . . . . ?
C1 P1 C2 C7 -132.6(3) . . . . ?
C1 P1 C8 C9 -125.4(3) . . . . ?
C1 P1 C8 C13 58.7(3) . . . . ?
C1 P6 C64 C65 -44.4(3) . . . . ?
C1 P6 C64 C69 146.3(3) . . . . ?
C1 P6 C70 C71 -70.5(3) . . . . ?
C1 P6 C70 C75 104.7(3) . . . . ?
C2 P1 C1 P6 80.62(18) . . . . ?
C2 P1 C8 C9 -20.7(3) . . . . ?
C2 P1 C8 C13 163.4(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C2 C7 C6 0.7(5) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C5 C6 C7 C2 -1.9(5) . . . . ?
C7 C2 C3 C4 0.7(5) . . . . ?
C8 P1 C1 P6 -174.19(16) . . . . ?
C8 P1 C2 C3 -56.6(3) . . . . ?
C8 P1 C2 C7 124.1(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C8 C13 C12 1.7(5) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C8 -1.3(6) . . . . ?
C13 C8 C9 C10 -0.9(5) . . . . ?
C14 P2 C20 C21 -63.1(3) . . . . ?
C14 P2 C20 C28 117.6(3) . . . . ?
C14 P2 C25 P3 -109.78(18) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C14 C19 C18 0.3(6) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C17 C18 C19 C14 -1.1(7) . . . . ?
C19 C14 C15 C16 0.3(5) . . . . ?
C20 P2 C14 C15 177.1(3) . . . . ?
C20 P2 C14 C19 -2.6(3) . . . . ?
C20 P2 C25 P3 145.93(17) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C21 C20 C28 C24 0.1(5) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C22 C23 C24 C28 -1.2(6) . . . . ?
C23 C24 C28 C20 0.2(5) . . . . ?
C25 P2 C14 C15 74.7(3) . . . . ?
C25 P2 C14 C19 -105.0(3) . . . . ?
C25 P2 C20 C21 41.2(3) . . . . ?
C25 P2 C20 C28 -138.1(3) . . . . ?
C25 P3 C26 C27 -167.2(3) . . . . ?
C25 P3 C26 C32 13.9(4) . . . . ?
C25 P3 C33 C34 -80.0(18) . . . . ?
C25 P3 C33 C38 89.6(19) . . . . ?
C25 P3 C33A C34A -61.1(10) . . . . ?
C25 P3 C33A C38A 121.5(12) . . . . ?
C26 P3 C25 P2 93.16(19) . . . . ?
C26 P3 C33 C34 28.6(18) . . . . ?
C26 P3 C33 C38 -161.8(18) . . . . ?
C26 P3 C33A C34A 46.4(10) . . . . ?
C26 P3 C33A C38A -131.0(12) . . . . ?
C26 C27 C29 C30 -0.1(7) . . . . ?
C27 C26 C32 C31 0.9(6) . . . . ?
C27 C29 C30 C31 1.6(7) . . . . ?
C28 C20 C21 C22 0.7(5) . . . . ?
C29 C30 C31 C32 -1.8(8) . . . . ?
C30 C31 C32 C26 0.6(7) . . . . ?
C32 C26 C27 C29 -1.1(6) . . . . ?
C33 P3 C25 P2 -163.7(4) . . . . ?
C33 P3 C26 C27 87.1(7) . . . . ?
C33 P3 C26 C32 -91.8(7) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C33A P3 C25 P2 -163.0(3) . . . . ?
C33A P3 C26 C27 94.0(5) . . . . ?
C33A P3 C26 C32 -85.0(5) . . . . ?
C33A C34A C35A C36A 3.1(17) . . . . ?
C34 C33 C38 C37 -4(3) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C34A C33A C38A C37A 1.7(15) . . . . ?
C34A C35A C36A C37A -2(2) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C35A C36A C37A C38A 0(2) . . . . ?
C36 C37 C38 C33 3(3) . . . . ?
C36A C37A C38A C33A -0.3(17) . . . . ?
C38 C33 C34 C35 4(3) . . . . ?
C38A C33A C34A C35A -3.1(15) . . . . ?
C39 P4 C45 C46 51.5(4) . . . . ?
C39 P4 C45 C50 -128.2(3) . . . . ?
C39 P4 C51 P5 173.11(18) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C39 C44 C43 -0.3(7) . . . . ?
C40 C41 C42 C43 -0.6(8) . . . . ?
C41 C42 C43 C44 0.3(9) . . . . ?
C42 C43 C44 C39 0.2(9) . . . . ?
C44 C39 C40 C41 0.0(6) . . . . ?
C45 P4 C39 C40 53.2(3) . . . . ?
C45 P4 C39 C44 -130.1(4) . . . . ?
C45 P4 C51 P5 -84.4(2) . . . . ?
C45 C46 C47 C48 2.2(8) . . . . ?
C46 C45 C50 C49 2.1(6) . . . . ?
C46 C47 C48 C49 -1.5(9) . . . . ?
C47 C48 C49 C50 1.1(9) . . . . ?
C48 C49 C50 C45 -1.4(7) . . . . ?
C50 C45 C46 C47 -2.5(7) . . . . ?
C51 P4 C39 C40 159.5(3) . . . . ?
C51 P4 C39 C44 -23.8(4) . . . . ?
C51 P4 C45 C46 -51.6(4) . . . . ?
C51 P4 C45 C50 128.7(3) . . . . ?
C51 P5 C52 C53 -28.5(4) . . . . ?
C51 P5 C52 C57 157.5(3) . . . . ?
C51 P5 C58 C59 106.4(4) . . . . ?
C51 P5 C58 C63 -75.6(3) . . . . ?
C52 P5 C51 P4 -150.38(18) . . . . ?
C52 P5 C58 C59 1.6(4) . . . . ?
C52 P5 C58 C63 179.6(3) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C53 C52 C57 C56 -1.2(5) . . . . ?
C53 C54 C55 C56 -0.2(7) . . . . ?
C54 C55 C56 C57 -0.9(6) . . . . ?
C55 C56 C57 C52 1.6(6) . . . . ?
C57 C52 C53 C54 0.0(6) . . . . ?
C58 P5 C51 P4 107.23(19) . . . . ?
C58 P5 C52 C53 75.3(4) . . . . ?
C58 P5 C52 C57 -98.7(3) . . . . ?
C58 C59 C60 C62 1.5(9) . . . . ?
C59 C58 C63 C61 -2.1(6) . . . . ?
C59 C60 C62 C61 -2.0(10) . . . . ?
C62 C61 C63 C58 1.6(7) . . . . ?
C63 C58 C59 C60 0.6(7) . . . . ?
C63 C61 C62 C60 0.5(9) . . . . ?
C64 P6 C1 P1 150.39(17) . . . . ?
C64 P6 C70 C71 35.4(3) . . . . ?
C64 P6 C70 C75 -149.4(3) . . . . ?
C64 C65 C66 C67 -0.6(6) . . . . ?
C65 C64 C69 C68 -0.2(5) . . . . ?
C65 C66 C67 C68 0.2(6) . . . . ?
C66 C67 C68 C69 0.2(6) . . . . ?
C67 C68 C69 C64 -0.2(6) . . . . ?
C69 C64 C65 C66 0.6(5) . . . . ?
C70 P6 C1 P1 -102.94(18) . . . . ?
C70 P6 C64 C65 -147.9(3) . . . . ?
C70 P6 C64 C69 42.9(3) . . . . ?
C70 C71 C72 C73 0.5(5) . . . . ?
C71 C70 C75 C74 -0.6(5) . . . . ?
C71 C72 C73 C74 0.0(6) . . . . ?
C72 C73 C74 C75 -0.8(6) . . . . ?
C73 C74 C75 C70 1.1(6) . . . . ?
C75 C70 C71 C72 -0.2(5) . . . . ?
C2S O1S C3S C4S 175.9(8) . . . . ?
C3S O1S C2S C1S 178.7(8) . . . . ?
C2T O1T C3T C4T 174.6(18) . . . . ?
C3T O1T C2T C1T 80(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.500 518 122 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_265d_a
_database_code_depnum_ccdc_archive 'CCDC 2173131'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Br(CH3CH2)HSnNi3(dppm)3H
_chemical_formula_moiety         'C77 H72 Br Ni3 P6 Sn, C4 H8 O'
_chemical_formula_sum            'C81 H80 Br Ni3 O P6 Sn'
_chemical_formula_weight         1630.00
_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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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'

_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                   12.6920(6)
_cell_length_b                   13.0930(8)
_cell_length_c                   24.4579(14)
_cell_angle_alpha                90.583(2)
_cell_angle_beta                 102.885(2)
_cell_angle_gamma                112.374(2)
_cell_volume                     3643.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_correction_T_min  0.3681
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.6551.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1666
_exptl_crystal_preparation       '1 Eq. BrCH2CH3 was added to HSnNi3(dppm)3H'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from THF by solvent layering of pentane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89348
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.535
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8904
_reflns_number_total             12914
_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-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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         12914
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.017
_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)+(0.0346P)²+9.5360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1086
_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
 Ni2-H \\sim Ni3-H \\sim Ni1-H
 with sigma of 0.01
3. Others
 Fixed Uiso: H(0.025)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C25(H25A,
 H25B), C50(H50A,H50B), C75(H75A,H75B), C77(H77A,H77B)
4.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), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67),
 C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
4.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C)
;
_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
Sn1 Sn 0.33484(3) 0.40951(3) 0.23519(2) 0.02324(10) Uani 1 1 d . . . . .
Br1 Br 0.43651(5) 0.61934(5) 0.28517(2) 0.03451(15) Uani 1 1 d . . . . .
Ni1 Ni 0.35035(5) 0.21265(6) 0.21126(3) 0.01858(16) Uani 1 1 d D . . . .
H H 0.4419(19) 0.222(3) 0.2757(7) 0.025 Uiso 1 1 d D U . . .
Ni2 Ni 0.51407(5) 0.36065(6) 0.27263(3) 0.01796(15) Uani 1 1 d D . . . .
Ni3 Ni 0.34799(5) 0.25259(6) 0.30695(3) 0.01818(16) Uani 1 1 d D . . . .
P1 P 0.16609(11) 0.11154(12) 0.17500(5) 0.0215(3) Uani 1 1 d . . . . .
P2 P 0.45796(11) 0.21016(12) 0.15396(5) 0.0207(3) Uani 1 1 d . . . . .
P3 P 0.61820(11) 0.43375(12) 0.21281(5) 0.0204(3) Uani 1 1 d . . . . .
P4 P 0.61105(11) 0.42286(12) 0.35929(5) 0.0199(3) Uani 1 1 d . . . . .
P5 P 0.38723(11) 0.33091(12) 0.39199(5) 0.0201(3) Uani 1 1 d . . . . .
P6 P 0.18935(11) 0.10703(12) 0.29783(5) 0.0202(3) Uani 1 1 d . . . . .
O1S O 0.7270(5) 0.3473(5) 0.0449(3) 0.0797(18) Uani 1 1 d . . . . .
C1 C 0.0751(4) 0.1560(5) 0.1184(2) 0.0264(13) Uani 1 1 d . . . . .
C1S C 0.6325(8) 0.3170(8) -0.0033(3) 0.078(3) Uani 1 1 d . . . . .
H1SA H 0.560265 0.259658 0.003624 0.093 Uiso 1 1 calc R U . . .
H1SB H 0.651662 0.289655 -0.036135 0.093 Uiso 1 1 calc R U . . .
C2 C 0.0531(5) 0.1166(5) 0.0623(2) 0.0348(15) Uani 1 1 d . . . . .
H2 H 0.081291 0.062685 0.053005 0.042 Uiso 1 1 calc R U . . .
C2S C 0.6196(7) 0.4283(8) -0.0118(3) 0.067(2) Uani 1 1 d . . . . .
H2SA H 0.595731 0.434924 -0.052540 0.081 Uiso 1 1 calc R U . . .
H2SB H 0.558707 0.432526 0.006232 0.081 Uiso 1 1 calc R U . . .
C3 C -0.0103(6) 0.1558(6) 0.0194(2) 0.0465(18) Uani 1 1 d . . . . .
H3 H -0.025243 0.127959 -0.018736 0.056 Uiso 1 1 calc R U . . .
C3S C 0.7353(7) 0.5197(8) 0.0143(3) 0.070(2) Uani 1 1 d . . . . .
H3SA H 0.729441 0.566369 0.044622 0.084 Uiso 1 1 calc R U . . .
H3SB H 0.767746 0.567052 -0.014145 0.084 Uiso 1 1 calc R U . . .
C4 C -0.0510(5) 0.2338(6) 0.0320(3) 0.0395(16) Uani 1 1 d . . . . .
H4 H -0.093991 0.260173 0.002795 0.047 Uiso 1 1 calc R U . . .
C4S C 0.8074(7) 0.4543(8) 0.0374(4) 0.075(3) Uani 1 1 d . . . . .
H4SA H 0.853185 0.447263 0.010710 0.090 Uiso 1 1 calc R U . . .
H4SB H 0.862829 0.491923 0.073853 0.090 Uiso 1 1 calc R U . . .
C5 C -0.0291(5) 0.2737(6) 0.0873(2) 0.0393(16) Uani 1 1 d . . . . .
H5 H -0.058278 0.326924 0.096402 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0354(5) 0.2366(5) 0.1297(2) 0.0346(15) Uani 1 1 d . . . . .
H6 H 0.052709 0.267364 0.167554 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1243(4) -0.0344(5) 0.1511(2) 0.0230(12) Uani 1 1 d . . . . .
C8 C 0.0063(5) -0.1095(5) 0.1358(2) 0.0318(14) Uani 1 1 d . . . . .
H8 H -0.054426 -0.083483 0.134980 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0222(6) -0.2205(5) 0.1219(2) 0.0379(16) Uani 1 1 d . . . . .
H9 H -0.102299 -0.270564 0.112317 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0640(6) -0.2597(5) 0.1219(2) 0.0430(17) Uani 1 1 d . . . . .
H10 H 0.043295 -0.336391 0.111799 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1808(6) -0.1873(5) 0.1366(2) 0.0366(15) Uani 1 1 d . . . . .
H11 H 0.240518 -0.214268 0.136441 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2109(5) -0.0760(5) 0.1514(2) 0.0262(13) Uani 1 1 d . . . . .
H12 H 0.291455 -0.027006 0.161835 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3927(4) 0.1473(5) 0.0801(2) 0.0262(13) Uani 1 1 d . . . . .
C14 C 0.4049(5) 0.0554(5) 0.0591(2) 0.0367(15) Uani 1 1 d . . . . .
H14 H 0.451438 0.023283 0.082812 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3494(6) 0.0090(6) 0.0033(3) 0.0445(17) Uani 1 1 d . . . . .
H15 H 0.359106 -0.053964 -0.010709 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2815(6) 0.0534(6) -0.0310(2) 0.0444(18) Uani 1 1 d . . . . .
H16 H 0.244302 0.022021 -0.068979 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2675(6) 0.1433(6) -0.0104(2) 0.0463(18) Uani 1 1 d . . . . .
H17 H 0.218985 0.173562 -0.034061 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3234(5) 0.1917(6) 0.0452(2) 0.0388(16) Uani 1 1 d . . . . .
H18 H 0.313621 0.254985 0.058769 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5674(4) 0.1517(5) 0.1773(2) 0.0225(12) Uani 1 1 d . . . . .
C20 C 0.5572(5) 0.0849(5) 0.2216(2) 0.0302(14) Uani 1 1 d . . . . .
H20 H 0.491799 0.068636 0.237762 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6418(6) 0.0415(6) 0.2427(2) 0.0384(16) Uani 1 1 d . . . . .
H21 H 0.632950 -0.005281 0.272219 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7381(5) 0.0673(6) 0.2201(3) 0.0405(16) Uani 1 1 d . . . . .
H22 H 0.797629 0.041017 0.235305 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7484(5) 0.1306(5) 0.1758(3) 0.0372(15) Uani 1 1 d . . . . .
H23 H 0.813614 0.145745 0.159666 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6640(5) 0.1731(5) 0.1542(2) 0.0309(14) Uani 1 1 d . . . . .
H24 H 0.672204 0.216901 0.123457 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5458(4) 0.3531(5) 0.1431(2) 0.0231(12) Uani 1 1 d . . . . .
H25A H 0.494563 0.386077 0.120213 0.028 Uiso 1 1 calc R U . . .
H25B H 0.605498 0.353697 0.122948 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6539(5) 0.5767(5) 0.1953(2) 0.0252(13) Uani 1 1 d . . . . .
C27 C 0.6239(5) 0.6057(5) 0.1414(3) 0.0346(14) Uani 1 1 d . . . . .
H27 H 0.583902 0.548907 0.110841 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6506(6) 0.7144(6) 0.1312(3) 0.0456(17) Uani 1 1 d . . . . .
H28 H 0.629180 0.732212 0.093908 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7086(6) 0.7977(6) 0.1750(3) 0.0467(18) Uani 1 1 d . . . . .
H29 H 0.726857 0.872992 0.167949 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7400(6) 0.7723(6) 0.2289(3) 0.0475(18) Uani 1 1 d . . . . .
H30 H 0.781268 0.829998 0.258979 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7115(6) 0.6625(5) 0.2392(3) 0.0410(16) Uani 1 1 d . . . . .
H31 H 0.731428 0.645217 0.276774 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7655(5) 0.4312(5) 0.2263(2) 0.0252(13) Uani 1 1 d . . . . .
C33 C 0.7961(5) 0.3692(5) 0.2670(2) 0.0310(14) Uani 1 1 d . . . . .
H33 H 0.740233 0.327115 0.286843 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9074(5) 0.3672(6) 0.2798(2) 0.0376(15) Uani 1 1 d . . . . .
H34 H 0.927678 0.324432 0.308265 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9883(5) 0.4273(6) 0.2509(3) 0.0428(17) Uani 1 1 d . . . . .
H35 H 1.064801 0.426585 0.259567 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9586(5) 0.4880(6) 0.2097(3) 0.0419(17) Uani 1 1 d . . . . .
H36 H 1.014057 0.528046 0.189213 0.050 Uiso 1 1 calc R U . . .
C37 C 0.8483(5) 0.4917(5) 0.1976(3) 0.0361(15) Uani 1 1 d . . . . .
H37 H 0.829101 0.535786 0.169596 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7444(4) 0.5509(5) 0.3776(2) 0.0228(12) Uani 1 1 d . . . . .
C39 C 0.8539(4) 0.5480(5) 0.3803(2) 0.0268(13) Uani 1 1 d . . . . .
H39 H 0.860077 0.478418 0.376032 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9547(5) 0.6457(5) 0.3893(2) 0.0330(14) Uani 1 1 d . . . . .
H40 H 1.028747 0.642225 0.390818 0.040 Uiso 1 1 calc R U . . .
C41 C 0.9474(5) 0.7463(5) 0.3960(2) 0.0343(15) Uani 1 1 d . . . . .
H41 H 1.016032 0.812812 0.401647 0.041 Uiso 1 1 calc R U . . .
C42 C 0.8397(5) 0.7511(5) 0.3946(2) 0.0341(14) Uani 1 1 d . . . . .
H42 H 0.835118 0.820938 0.400517 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7385(5) 0.6546(5) 0.3846(2) 0.0289(13) Uani 1 1 d . . . . .
H43 H 0.664739 0.658928 0.382579 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6610(4) 0.3258(5) 0.4007(2) 0.0230(12) Uani 1 1 d . . . . .
C45 C 0.7160(5) 0.3522(5) 0.4578(2) 0.0296(13) Uani 1 1 d . . . . .
H45 H 0.729370 0.421854 0.476136 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7517(5) 0.2767(5) 0.4882(2) 0.0357(15) Uani 1 1 d . . . . .
H46 H 0.788667 0.295104 0.527322 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7342(5) 0.1774(5) 0.4625(2) 0.0340(15) Uani 1 1 d . . . . .
H47 H 0.759172 0.126730 0.483742 0.041 Uiso 1 1 calc R U . . .
C48 C 0.6806(5) 0.1495(5) 0.4059(2) 0.0285(13) Uani 1 1 d . . . . .
H48 H 0.669196 0.080053 0.388006 0.034 Uiso 1 1 calc R U . . .
C49 C 0.6430(4) 0.2234(5) 0.3750(2) 0.0212(12) Uani 1 1 d . . . . .
H49 H 0.604930 0.203694 0.336061 0.025 Uiso 1 1 calc R U . . .
C50 C 0.5221(4) 0.4555(4) 0.4014(2) 0.0211(12) Uani 1 1 d . . . . .
H50A H 0.564728 0.474026 0.441646 0.025 Uiso 1 1 calc R U . . .
H50B H 0.503896 0.519390 0.387916 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2825(4) 0.3791(5) 0.4128(2) 0.0234(12) Uani 1 1 d . . . . .
C52 C 0.2542(5) 0.4592(5) 0.3839(2) 0.0286(13) Uani 1 1 d . . . . .
H52 H 0.294958 0.492849 0.356392 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1674(5) 0.4914(5) 0.3943(2) 0.0324(14) Uani 1 1 d . . . . .
H53 H 0.149803 0.546908 0.374150 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1066(5) 0.4426(5) 0.4339(2) 0.0317(14) Uani 1 1 d . . . . .
H54 H 0.046732 0.463797 0.440925 0.038 Uiso 1 1 calc R U . . .
C55 C 0.1341(5) 0.3621(5) 0.4631(2) 0.0326(14) Uani 1 1 d . . . . .
H55 H 0.092937 0.328354 0.490530 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2204(5) 0.3308(5) 0.4528(2) 0.0277(13) Uani 1 1 d . . . . .
H56 H 0.238049 0.275513 0.473183 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4225(4) 0.2561(4) 0.4518(2) 0.0222(12) Uani 1 1 d . . . . .
C58 C 0.4699(5) 0.3090(5) 0.5071(2) 0.0285(13) Uani 1 1 d . . . . .
H58 H 0.486246 0.385683 0.514025 0.034 Uiso 1 1 calc R U . . .
C59 C 0.4930(5) 0.2500(5) 0.5516(2) 0.0333(14) Uani 1 1 d . . . . .
H59 H 0.525655 0.286422 0.588920 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4689(5) 0.1396(5) 0.5421(2) 0.0318(14) Uani 1 1 d . . . . .
H60 H 0.482278 0.098902 0.572967 0.038 Uiso 1 1 calc R U . . .
C61 C 0.4252(5) 0.0866(5) 0.4877(2) 0.0319(14) Uani 1 1 d . . . . .
H61 H 0.410018 0.010112 0.481135 0.038 Uiso 1 1 calc R U . . .
C62 C 0.4037(4) 0.1460(5) 0.4429(2) 0.0256(13) Uani 1 1 d . . . . .
H62 H 0.375579 0.110120 0.405521 0.031 Uiso 1 1 calc R U . . .
C63 C 0.0946(4) 0.0940(5) 0.3466(2) 0.0236(12) Uani 1 1 d . . . . .
C64 C 0.0134(5) 0.1418(5) 0.3379(2) 0.0307(14) Uani 1 1 d . . . . .
H64 H 0.005620 0.180858 0.305678 0.037 Uiso 1 1 calc R U . . .
C65 C -0.0575(5) 0.1347(5) 0.3747(2) 0.0338(15) Uani 1 1 d . . . . .
H65 H -0.113715 0.167441 0.367373 0.041 Uiso 1 1 calc R U . . .
C66 C -0.0457(5) 0.0798(5) 0.4217(2) 0.0379(16) Uani 1 1 d . . . . .
H66 H -0.094385 0.073849 0.446949 0.046 Uiso 1 1 calc R U . . .
C67 C 0.0368(5) 0.0334(5) 0.4323(2) 0.0326(14) Uani 1 1 d . . . . .
H67 H 0.046038 -0.003208 0.465288 0.039 Uiso 1 1 calc R U . . .
C68 C 0.1073(5) 0.0401(5) 0.3946(2) 0.0276(13) Uani 1 1 d . . . . .
H68 H 0.163815 0.007686 0.401941 0.033 Uiso 1 1 calc R U . . .
C69 C 0.1981(4) -0.0293(5) 0.2966(2) 0.0219(12) Uani 1 1 d . . . . .
C70 C 0.0984(5) -0.1271(5) 0.2855(2) 0.0288(13) Uani 1 1 d . . . . .
H70 H 0.023326 -0.123725 0.279624 0.035 Uiso 1 1 calc R U . . .
C71 C 0.1060(5) -0.2305(5) 0.2826(2) 0.0350(15) Uani 1 1 d . . . . .
H71 H 0.036773 -0.296725 0.274937 0.042 Uiso 1 1 calc R U . . .
C72 C 0.2155(6) -0.2355(5) 0.2910(2) 0.0353(15) Uani 1 1 d . . . . .
H72 H 0.221395 -0.305509 0.289067 0.042 Uiso 1 1 calc R U . . .
C73 C 0.3168(5) -0.1384(5) 0.3024(2) 0.0324(14) Uani 1 1 d . . . . .
H73 H 0.391704 -0.142089 0.308022 0.039 Uiso 1 1 calc R U . . .
C74 C 0.3081(5) -0.0362(5) 0.3055(2) 0.0258(13) Uani 1 1 d . . . . .
H74 H 0.377461 0.029915 0.313658 0.031 Uiso 1 1 calc R U . . .
C75 C 0.0860(4) 0.0985(5) 0.23055(19) 0.0229(12) Uani 1 1 d . . . . .
H75A H 0.057526 0.159109 0.231052 0.028 Uiso 1 1 calc R U . . .
H75B H 0.017483 0.026552 0.223686 0.028 Uiso 1 1 calc R U . . .
C76 C 0.2347(6) 0.5380(6) 0.1433(2) 0.0400(16) Uani 1 1 d . . . . .
H76A H 0.229694 0.564293 0.105772 0.060 Uiso 1 1 calc R U . . .
H76B H 0.272843 0.601932 0.172162 0.060 Uiso 1 1 calc R U . . .
H76C H 0.155463 0.493959 0.147440 0.060 Uiso 1 1 calc R U . . .
C77 C 0.3069(5) 0.4660(5) 0.1502(2) 0.0329(14) Uani 1 1 d . . . . .
H77A H 0.384351 0.509069 0.142601 0.040 Uiso 1 1 calc R U . . .
H77B H 0.266167 0.400208 0.121852 0.040 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
Sn1 Br1 2.6901(8) . ?
Sn1 Ni1 2.7261(8) . ?
Sn1 Ni2 2.5716(7) . ?
Sn1 Ni3 2.7447(7) . ?
Sn1 C77 2.212(5) . ?
Ni1 H 1.71(3) . ?
Ni1 Ni2 2.4104(9) . ?
Ni1 Ni3 2.4020(9) . ?
Ni1 P1 2.1685(15) . ?
Ni1 P2 2.1718(14) . ?
Ni2 H 1.71(3) . ?
Ni2 Ni3 2.3858(9) . ?
Ni2 P3 2.1752(14) . ?
Ni2 P4 2.1699(14) . ?
Ni3 H 1.71(3) . ?
Ni3 P5 2.1751(15) . ?
Ni3 P6 2.1461(15) . ?
P1 C1 1.845(5) . ?
P1 C7 1.827(6) . ?
P1 C75 1.843(5) . ?
P2 C13 1.847(5) . ?
P2 C19 1.818(5) . ?
P2 C25 1.835(5) . ?
P3 C25 1.841(5) . ?
P3 C26 1.830(6) . ?
P3 C32 1.838(5) . ?
P4 C38 1.833(5) . ?
P4 C44 1.843(5) . ?
P4 C50 1.842(5) . ?
P5 C50 1.826(5) . ?
P5 C51 1.833(5) . ?
P5 C57 1.837(5) . ?
P6 C63 1.841(5) . ?
P6 C69 1.831(6) . ?
P6 C75 1.834(5) . ?
O1S C1S 1.409(9) . ?
O1S C4S 1.428(10) . ?
C1 C2 1.389(7) . ?
C1 C6 1.381(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.537(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.491(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.505(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(7) . ?
C7 C12 1.400(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(8) . ?
C13 C18 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(8) . ?
C19 C24 1.398(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(8) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.387(8) . ?
C26 C31 1.396(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(8) . ?
C32 C37 1.389(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(7) . ?
C38 C43 1.399(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(7) . ?
C44 C49 1.390(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.356(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(7) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.385(8) . ?
C51 C56 1.399(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.404(7) . ?
C57 C62 1.374(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(8) . ?
C63 C68 1.384(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.404(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(7) . ?
C69 C74 1.402(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(8) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C77 1.533(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?

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
Br1 Sn1 Ni1 149.51(2) . . ?
Br1 Sn1 Ni3 114.17(2) . . ?
Ni1 Sn1 Ni3 52.09(2) . . ?
Ni2 Sn1 Br1 95.55(2) . . ?
Ni2 Sn1 Ni1 54.03(2) . . ?
Ni2 Sn1 Ni3 53.21(2) . . ?
C77 Sn1 Br1 92.06(17) . . ?
C77 Sn1 Ni1 101.18(17) . . ?
C77 Sn1 Ni2 119.52(14) . . ?
C77 Sn1 Ni3 152.62(17) . . ?
Sn1 Ni1 H 93.2(14) . . ?
Ni2 Ni1 Sn1 59.71(2) . . ?
Ni2 Ni1 H 45.1(10) . . ?
Ni3 Ni1 Sn1 64.36(2) . . ?
Ni3 Ni1 H 45.5(10) . . ?
Ni3 Ni1 Ni2 59.44(3) . . ?
P1 Ni1 Sn1 99.53(5) . . ?
P1 Ni1 H 132.6(4) . . ?
P1 Ni1 Ni2 155.40(5) . . ?
P1 Ni1 Ni3 101.03(4) . . ?
P1 Ni1 P2 111.53(6) . . ?
P2 Ni1 Sn1 117.33(5) . . ?
P2 Ni1 H 102.2(8) . . ?
P2 Ni1 Ni2 90.98(5) . . ?
P2 Ni1 Ni3 145.98(5) . . ?
Sn1 Ni2 H 98.7(14) . . ?
Ni1 Ni2 Sn1 66.26(2) . . ?
Ni1 Ni2 H 45.1(10) . . ?
Ni3 Ni2 Sn1 67.12(2) . . ?
Ni3 Ni2 Ni1 60.11(3) . . ?
Ni3 Ni2 H 45.9(10) . . ?
P3 Ni2 Sn1 100.31(4) . . ?
P3 Ni2 Ni1 100.14(5) . . ?
P3 Ni2 H 125.5(5) . . ?
P3 Ni2 Ni3 159.24(5) . . ?
P4 Ni2 Sn1 116.55(5) . . ?
P4 Ni2 Ni1 145.62(5) . . ?
P4 Ni2 H 103.5(7) . . ?
P4 Ni2 Ni3 88.47(4) . . ?
P4 Ni2 P3 112.22(6) . . ?
Sn1 Ni3 H 92.4(13) . . ?
Ni1 Ni3 Sn1 63.56(2) . . ?
Ni1 Ni3 H 45.3(10) . . ?
Ni2 Ni3 Sn1 59.67(2) . . ?
Ni2 Ni3 Ni1 60.46(3) . . ?
Ni2 Ni3 H 45.7(10) . . ?
P5 Ni3 Sn1 106.58(5) . . ?
P5 Ni3 Ni1 163.91(5) . . ?
P5 Ni3 H 127.2(6) . . ?
P5 Ni3 Ni2 103.85(5) . . ?
P6 Ni3 Sn1 115.76(4) . . ?
P6 Ni3 Ni1 90.18(4) . . ?
P6 Ni3 H 109.1(6) . . ?
P6 Ni3 Ni2 149.79(5) . . ?
P6 Ni3 P5 105.82(6) . . ?
C1 P1 Ni1 122.17(18) . . ?
C7 P1 Ni1 118.41(18) . . ?
C7 P1 C1 102.8(2) . . ?
C7 P1 C75 101.1(2) . . ?
C75 P1 Ni1 108.35(17) . . ?
C75 P1 C1 100.7(2) . . ?
C13 P2 Ni1 121.96(17) . . ?
C19 P2 Ni1 116.88(17) . . ?
C19 P2 C13 102.1(2) . . ?
C19 P2 C25 103.4(2) . . ?
C25 P2 Ni1 109.49(18) . . ?
C25 P2 C13 100.4(2) . . ?
C25 P3 Ni2 109.51(17) . . ?
C26 P3 Ni2 123.79(18) . . ?
C26 P3 C25 102.3(2) . . ?
C26 P3 C32 99.3(2) . . ?
C32 P3 Ni2 116.78(18) . . ?
C32 P3 C25 102.3(2) . . ?
C38 P4 Ni2 122.26(16) . . ?
C38 P4 C44 101.1(2) . . ?
C38 P4 C50 100.0(2) . . ?
C44 P4 Ni2 115.68(18) . . ?
C50 P4 Ni2 112.38(17) . . ?
C50 P4 C44 102.7(2) . . ?
C50 P5 Ni3 107.11(16) . . ?
C50 P5 C51 104.7(2) . . ?
C50 P5 C57 102.7(2) . . ?
C51 P5 Ni3 119.88(17) . . ?
C51 P5 C57 101.9(2) . . ?
C57 P5 Ni3 118.53(18) . . ?
C63 P6 Ni3 120.02(19) . . ?
C69 P6 Ni3 118.68(17) . . ?
C69 P6 C63 101.8(2) . . ?
C69 P6 C75 103.5(2) . . ?
C75 P6 Ni3 110.02(18) . . ?
C75 P6 C63 100.2(2) . . ?
C1S O1S C4S 105.4(7) . . ?
C2 C1 P1 121.0(5) . . ?
C6 C1 P1 121.1(4) . . ?
C6 C1 C2 117.7(5) . . ?
O1S C1S H1SA 111.5 . . ?
O1S C1S H1SB 111.5 . . ?
O1S C1S C2S 101.2(7) . . ?
H1SA C1S H1SB 109.3 . . ?
C2S C1S H1SA 111.5 . . ?
C2S C1S H1SB 111.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S C1S 108.2(7) . . ?
C3S C2S H2SA 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2S C3S H3SA 111.6 . . ?
C2S C3S H3SB 111.6 . . ?
C2S C3S C4S 100.9(7) . . ?
H3SA C3S H3SB 109.4 . . ?
C4S C3S H3SA 111.6 . . ?
C4S C3S H3SB 111.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
O1S C4S C3S 106.9(7) . . ?
O1S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
C3S C4S H4SA 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
H4SA C4S H4SB 108.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.7(6) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 P1 121.8(4) . . ?
C12 C7 P1 120.1(4) . . ?
C12 C7 C8 117.9(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P2 123.3(4) . . ?
C14 C13 C18 118.7(5) . . ?
C18 C13 P2 117.9(5) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(6) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(6) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.8(6) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 P2 118.9(4) . . ?
C20 C19 C24 118.0(5) . . ?
C24 C19 P2 123.1(4) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(5) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(6) . . ?
C23 C24 H24 119.7 . . ?
P2 C25 P3 108.1(2) . . ?
P2 C25 H25A 110.1 . . ?
P2 C25 H25B 110.1 . . ?
P3 C25 H25A 110.1 . . ?
P3 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 P3 124.3(5) . . ?
C27 C26 C31 117.5(5) . . ?
C31 C26 P3 118.2(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(6) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P3 119.0(4) . . ?
C33 C32 C37 118.6(5) . . ?
C37 C32 P3 122.4(4) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.3(6) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P4 120.4(4) . . ?
C39 C38 C43 118.1(5) . . ?
C43 C38 P4 121.3(4) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(5) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P4 121.4(4) . . ?
C45 C44 C49 118.6(5) . . ?
C49 C44 P4 120.0(4) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(6) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.5(5) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
P4 C50 H50A 110.5 . . ?
P4 C50 H50B 110.5 . . ?
P5 C50 P4 106.1(3) . . ?
P5 C50 H50A 110.5 . . ?
P5 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C52 C51 P5 118.9(4) . . ?
C52 C51 C56 117.9(5) . . ?
C56 C51 P5 122.9(4) . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(5) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(5) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C58 C57 P5 121.5(4) . . ?
C62 C57 P5 120.0(4) . . ?
C62 C57 C58 118.5(5) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(6) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(5) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.4(5) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.5(6) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 C61 121.0(5) . . ?
C57 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 P6 121.0(4) . . ?
C64 C63 C68 118.4(5) . . ?
C68 C63 P6 120.6(4) . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 121.9(5) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.4(6) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 119.9(5) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.2(5) . . ?
C68 C67 H67 119.9 . . ?
C63 C68 C67 120.0(5) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 P6 121.9(4) . . ?
C70 C69 C74 118.4(5) . . ?
C74 C69 P6 119.6(4) . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(5) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 120.3 . . ?
C72 C71 C70 119.3(6) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.3(6) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8(5) . . ?
C74 C73 H73 120.1 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.8(5) . . ?
C73 C74 H74 119.6 . . ?
P1 C75 H75A 110.3 . . ?
P1 C75 H75B 110.3 . . ?
P6 C75 P1 107.0(3) . . ?
P6 C75 H75A 110.3 . . ?
P6 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
Sn1 C77 H77A 108.9 . . ?
Sn1 C77 H77B 108.9 . . ?
C76 C77 Sn1 113.4(4) . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?

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 C1 C2 98.8(5) . . . . ?
Ni1 P1 C1 C6 -75.5(5) . . . . ?
Ni1 P1 C7 C8 169.4(3) . . . . ?
Ni1 P1 C7 C12 -6.1(5) . . . . ?
Ni1 P1 C75 P6 -29.6(3) . . . . ?
Ni1 P2 C13 C14 -115.5(4) . . . . ?
Ni1 P2 C13 C18 61.1(5) . . . . ?
Ni1 P2 C19 C20 17.5(5) . . . . ?
Ni1 P2 C19 C24 -160.5(4) . . . . ?
Ni1 P2 C25 P3 49.3(3) . . . . ?
Ni2 P3 C25 P2 -26.9(3) . . . . ?
Ni2 P3 C26 C27 -121.3(4) . . . . ?
Ni2 P3 C26 C31 56.5(5) . . . . ?
Ni2 P3 C32 C33 10.2(5) . . . . ?
Ni2 P3 C32 C37 -168.3(4) . . . . ?
Ni2 P4 C38 C39 -87.9(4) . . . . ?
Ni2 P4 C38 C43 86.9(4) . . . . ?
Ni2 P4 C44 C45 -175.1(4) . . . . ?
Ni2 P4 C44 C49 4.5(5) . . . . ?
Ni2 P4 C50 P5 52.7(3) . . . . ?
Ni3 P5 C50 P4 -32.9(3) . . . . ?
Ni3 P5 C51 C52 -60.4(5) . . . . ?
Ni3 P5 C51 C56 112.8(4) . . . . ?
Ni3 P5 C57 C58 167.8(4) . . . . ?
Ni3 P5 C57 C62 -11.5(5) . . . . ?
Ni3 P6 C63 C64 83.5(5) . . . . ?
Ni3 P6 C63 C68 -93.4(5) . . . . ?
Ni3 P6 C69 C70 -173.7(3) . . . . ?
Ni3 P6 C69 C74 4.3(5) . . . . ?
Ni3 P6 C75 P1 52.1(3) . . . . ?
P1 C1 C2 C3 -176.3(5) . . . . ?
P1 C1 C6 C5 177.5(5) . . . . ?
P1 C7 C8 C9 -175.2(4) . . . . ?
P1 C7 C12 C11 176.2(4) . . . . ?
P2 C13 C14 C15 177.4(5) . . . . ?
P2 C13 C18 C17 -176.9(5) . . . . ?
P2 C19 C20 C21 -177.5(5) . . . . ?
P2 C19 C24 C23 176.7(4) . . . . ?
P3 C26 C27 C28 178.4(5) . . . . ?
P3 C26 C31 C30 -179.4(5) . . . . ?
P3 C32 C33 C34 -178.3(5) . . . . ?
P3 C32 C37 C36 179.3(5) . . . . ?
P4 C38 C39 C40 174.4(4) . . . . ?
P4 C38 C43 C42 -175.5(4) . . . . ?
P4 C44 C45 C46 179.3(4) . . . . ?
P4 C44 C49 C48 179.9(4) . . . . ?
P5 C51 C52 C53 173.9(4) . . . . ?
P5 C51 C56 C55 -173.4(4) . . . . ?
P5 C57 C58 C59 178.4(4) . . . . ?
P5 C57 C62 C61 -177.3(4) . . . . ?
P6 C63 C64 C65 -178.8(5) . . . . ?
P6 C63 C68 C67 178.2(4) . . . . ?
P6 C69 C70 C71 177.6(4) . . . . ?
P6 C69 C74 C73 -177.2(4) . . . . ?
O1S C1S C2S C3S 25.0(8) . . . . ?
C1 P1 C7 C8 -52.5(5) . . . . ?
C1 P1 C7 C12 132.0(4) . . . . ?
C1 P1 C75 P6 -158.9(3) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C1S O1S C4S C3S 41.8(9) . . . . ?
C1S C2S C3S C4S -1.1(9) . . . . ?
C2 C1 C6 C5 3.0(9) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C2S C3S C4S O1S -23.4(9) . . . . ?
C3 C4 C5 C6 1.1(10) . . . . ?
C4 C5 C6 C1 -2.7(10) . . . . ?
C4S O1S C1S C2S -39.9(8) . . . . ?
C6 C1 C2 C3 -1.8(9) . . . . ?
C7 P1 C1 C2 -37.2(5) . . . . ?
C7 P1 C1 C6 148.5(5) . . . . ?
C7 P1 C75 P6 95.6(3) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 C7 C12 C11 0.5(7) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C11 C12 C7 -0.8(8) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
C13 P2 C19 C20 -118.2(4) . . . . ?
C13 P2 C19 C24 63.7(5) . . . . ?
C13 P2 C25 P3 178.8(3) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C14 C13 C18 C17 -0.1(9) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C16 C17 C18 C13 -0.9(10) . . . . ?
C18 C13 C14 C15 0.8(9) . . . . ?
C19 P2 C13 C14 17.3(5) . . . . ?
C19 P2 C13 C18 -166.1(5) . . . . ?
C19 P2 C25 P3 -75.9(3) . . . . ?
C19 C20 C21 C22 1.5(9) . . . . ?
C20 C19 C24 C23 -1.4(8) . . . . ?
C20 C21 C22 C23 -2.9(10) . . . . ?
C21 C22 C23 C24 2.2(10) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
C25 P2 C13 C14 123.5(5) . . . . ?
C25 P2 C13 C18 -59.8(5) . . . . ?
C25 P2 C19 C20 137.8(4) . . . . ?
C25 P2 C19 C24 -40.2(5) . . . . ?
C25 P3 C26 C27 2.6(5) . . . . ?
C25 P3 C26 C31 -179.7(5) . . . . ?
C25 P3 C32 C33 -109.3(5) . . . . ?
C25 P3 C32 C37 72.1(5) . . . . ?
C26 P3 C25 P2 -159.8(3) . . . . ?
C26 P3 C32 C33 145.8(5) . . . . ?
C26 P3 C32 C37 -32.7(5) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C27 C26 C31 C30 -1.6(9) . . . . ?
C27 C28 C29 C30 0.2(11) . . . . ?
C28 C29 C30 C31 -1.1(11) . . . . ?
C29 C30 C31 C26 1.8(10) . . . . ?
C31 C26 C27 C28 0.6(9) . . . . ?
C32 P3 C25 P2 97.6(3) . . . . ?
C32 P3 C26 C27 107.5(5) . . . . ?
C32 P3 C26 C31 -74.8(5) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C32 C37 C36 0.7(9) . . . . ?
C33 C34 C35 C36 -0.4(10) . . . . ?
C34 C35 C36 C37 1.5(10) . . . . ?
C35 C36 C37 C32 -1.7(10) . . . . ?
C37 C32 C33 C34 0.4(9) . . . . ?
C38 P4 C44 C45 50.7(5) . . . . ?
C38 P4 C44 C49 -129.7(4) . . . . ?
C38 P4 C50 P5 -176.1(3) . . . . ?
C38 C39 C40 C41 0.5(8) . . . . ?
C39 C38 C43 C42 -0.6(8) . . . . ?
C39 C40 C41 C42 0.9(9) . . . . ?
C40 C41 C42 C43 -2.1(9) . . . . ?
C41 C42 C43 C38 2.0(8) . . . . ?
C43 C38 C39 C40 -0.6(8) . . . . ?
C44 P4 C38 C39 42.3(5) . . . . ?
C44 P4 C38 C43 -142.9(4) . . . . ?
C44 P4 C50 P5 -72.3(3) . . . . ?
C44 C45 C46 C47 0.6(9) . . . . ?
C45 C44 C49 C48 -0.5(7) . . . . ?
C45 C46 C47 C48 -0.1(9) . . . . ?
C46 C47 C48 C49 -0.6(8) . . . . ?
C47 C48 C49 C44 1.0(8) . . . . ?
C49 C44 C45 C46 -0.3(8) . . . . ?
C50 P4 C38 C39 147.5(4) . . . . ?
C50 P4 C38 C43 -37.7(5) . . . . ?
C50 P4 C44 C45 -52.3(5) . . . . ?
C50 P4 C44 C49 127.3(4) . . . . ?
C50 P5 C51 C52 59.7(5) . . . . ?
C50 P5 C51 C56 -127.1(5) . . . . ?
C50 P5 C57 C58 50.1(5) . . . . ?
C50 P5 C57 C62 -129.3(4) . . . . ?
C51 P5 C50 P4 -161.2(2) . . . . ?
C51 P5 C57 C58 -58.2(5) . . . . ?
C51 P5 C57 C62 122.4(4) . . . . ?
C51 C52 C53 C54 -0.5(9) . . . . ?
C52 C51 C56 C55 -0.1(8) . . . . ?
C52 C53 C54 C55 0.5(9) . . . . ?
C53 C54 C55 C56 -0.3(9) . . . . ?
C54 C55 C56 C51 0.1(9) . . . . ?
C56 C51 C52 C53 0.3(8) . . . . ?
C57 P5 C50 P4 92.7(3) . . . . ?
C57 P5 C51 C52 166.4(4) . . . . ?
C57 P5 C51 C56 -20.4(5) . . . . ?
C57 C58 C59 C60 -0.5(9) . . . . ?
C58 C57 C62 C61 3.3(8) . . . . ?
C58 C59 C60 C61 2.3(9) . . . . ?
C59 C60 C61 C62 -1.3(9) . . . . ?
C60 C61 C62 C57 -1.6(8) . . . . ?
C62 C57 C58 C59 -2.2(8) . . . . ?
C63 P6 C69 C70 52.2(5) . . . . ?
C63 P6 C69 C74 -129.9(4) . . . . ?
C63 P6 C75 P1 179.5(3) . . . . ?
C63 C64 C65 C66 1.0(9) . . . . ?
C64 C63 C68 C67 1.2(8) . . . . ?
C64 C65 C66 C67 0.6(10) . . . . ?
C65 C66 C67 C68 -1.3(10) . . . . ?
C66 C67 C68 C63 0.3(9) . . . . ?
C68 C63 C64 C65 -1.9(9) . . . . ?
C69 P6 C63 C64 -143.2(5) . . . . ?
C69 P6 C63 C68 39.9(5) . . . . ?
C69 P6 C75 P1 -75.7(3) . . . . ?
C69 C70 C71 C72 -0.1(8) . . . . ?
C70 C69 C74 C73 0.8(7) . . . . ?
C70 C71 C72 C73 0.2(8) . . . . ?
C71 C72 C73 C74 0.2(8) . . . . ?
C72 C73 C74 C69 -0.7(8) . . . . ?
C74 C69 C70 C71 -0.4(8) . . . . ?
C75 P1 C1 C2 -141.4(5) . . . . ?
C75 P1 C1 C6 44.3(5) . . . . ?
C75 P1 C7 C8 51.4(4) . . . . ?
C75 P1 C7 C12 -124.2(4) . . . . ?
C75 P6 C63 C64 -36.9(5) . . . . ?
C75 P6 C63 C68 146.2(5) . . . . ?
C75 P6 C69 C70 -51.5(5) . . . . ?
C75 P6 C69 C74 126.5(4) . . . . ?

# end Validation Reply Form
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_265d_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note
RESPONSE: Reflections blocked by the beam stop
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_243_a
_database_code_depnum_ccdc_archive 'CCDC 2169160'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        2-hexeneSnNi3(dppm)3H
_chemical_formula_moiety         'C81 H78 Ni3 P6 Sn'
_chemical_formula_sum            'C81 H78 Ni3 P6 Sn'
_chemical_formula_weight         1532.07
_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 0.0181 0.0091 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   11.9779(3)
_cell_length_b                   13.7494(4)
_cell_length_c                   23.0279(7)
_cell_angle_alpha                91.234(2)
_cell_angle_beta                 101.720(2)
_cell_angle_gamma                107.029(2)
_cell_volume                     3537.25(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.425
_cell_measurement_theta_min      3.374
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    5.286
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.7792.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       '1 eq. 1-hexyne was added to HSnNi3(dppm)3H'
_exptl_crystal_recrystallization_method 'Et2O/C5 layering'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62692
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.953
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_special_details          nope
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10140
_reflns_number_total             12796
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         12796
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.031
_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)+(0.0082P)²+18.2823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          nope
_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, All Ni(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C5 \\sim C6A-C5A \\sim C5A-C4 \\sim C5-C4
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C6A, C5A, C4, C3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H4BC)=Sof(H4BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B), C19(H19A,H19B),
 C44(H44A,H44B), C69(H69A,H69B), C5A(H5AA,H5AB)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81)
5.c X=CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC)
;
_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
Sn1 Sn 0.37278(3) 0.57891(2) 0.20873(2) 0.01970(9) Uani 1 1 d . . . . .
Ni1 Ni 0.41377(7) 0.69437(6) 0.29728(3) 0.01932(18) Uani 1 1 d . . . . .
H H 0.268(5) 0.695(4) 0.275(2) 0.023 Uiso 1 1 d . U . . .
Ni2 Ni 0.28390(7) 0.72494(6) 0.20423(3) 0.01677(17) Uani 1 1 d . . . . .
Ni3 Ni 0.21127(6) 0.56187(6) 0.26332(3) 0.01737(17) Uani 1 1 d . . . . .
P1 P 0.53107(10) 0.84544(9) 0.29918(5) 0.0199(2) Uani 1 1 d . . . . .
P2 P 0.30858(10) 0.88554(9) 0.22991(5) 0.0187(2) Uani 1 1 d . . . . .
P3 P 0.17517(10) 0.66269(9) 0.11855(5) 0.0178(2) Uani 1 1 d . . . . .
P4 P 0.07969(10) 0.47908(9) 0.18907(5) 0.0180(2) Uani 1 1 d . . . . .
P5 P 0.17808(10) 0.52236(9) 0.35045(5) 0.0176(2) Uani 1 1 d . . . . .
P6 P 0.45041(10) 0.62427(9) 0.37848(5) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.4220(6) 0.4926(6) 0.0957(3) 0.0487(18) Uani 1 1 d . . . . .
H1A H 0.440680 0.445659 0.071381 0.058 Uiso 1 1 calc R U . . .
H1B H 0.430311 0.560308 0.084975 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3835(5) 0.4632(4) 0.1457(3) 0.0376(12) Uani 1 1 d . . . . .
C3 C 0.3687(6) 0.3575(5) 0.1647(4) 0.0549(15) Uani 1 1 d . . . . .
H3A H 0.407628 0.322444 0.140685 0.066 Uiso 1 1 calc R U . . .
H3B H 0.282340 0.319208 0.155923 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4206(6) 0.3534(5) 0.2302(4) 0.0599(17) Uani 1 1 d D . . . .
H4AA H 0.368588 0.370372 0.254580 0.072 Uiso 0.712(15) 1 calc R U P A 1
H4AB H 0.500935 0.404129 0.242034 0.072 Uiso 0.712(15) 1 calc R U P A 1
H4BC H 0.392482 0.404106 0.249369 0.072 Uiso 0.288(15) 1 calc R U P A 2
H4BD H 0.506918 0.387443 0.233156 0.072 Uiso 0.288(15) 1 calc R U P A 2
C5 C 0.4297(8) 0.2461(6) 0.2411(4) 0.043(3) Uani 0.712(15) 1 d D . P A 1
H5A H 0.348901 0.195787 0.233625 0.051 Uiso 0.712(15) 1 calc R U P A 1
H5B H 0.475435 0.225913 0.214198 0.051 Uiso 0.712(15) 1 calc R U P A 1
C6 C 0.4941(11) 0.2502(8) 0.3061(4) 0.054(3) Uani 0.712(15) 1 d D . P A 1
H6A H 0.574406 0.299374 0.312704 0.081 Uiso 0.712(15) 1 calc R U P A 1
H6B H 0.500485 0.182470 0.315129 0.081 Uiso 0.712(15) 1 calc R U P A 1
H6C H 0.448653 0.271480 0.332195 0.081 Uiso 0.712(15) 1 calc R U P A 1
C7 C 0.6206(4) 0.8886(4) 0.2428(2) 0.0235(11) Uani 1 1 d . . . . .
C8 C 0.6888(4) 0.9900(4) 0.2450(3) 0.0315(12) Uani 1 1 d . . . . .
H8 H 0.696264 1.035196 0.278352 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7466(5) 1.0274(5) 0.1996(3) 0.0365(14) Uani 1 1 d . . . . .
H9 H 0.792771 1.097062 0.201885 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7356(5) 0.9610(5) 0.1512(3) 0.0387(14) Uani 1 1 d . . . . .
H10 H 0.771257 0.986118 0.119109 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6734(5) 0.8588(5) 0.1492(3) 0.0382(14) Uani 1 1 d . . . . .
H11 H 0.669269 0.813210 0.116664 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6169(5) 0.8228(4) 0.1949(3) 0.0304(12) Uani 1 1 d . . . . .
H12 H 0.574866 0.752227 0.193611 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6484(4) 0.9009(4) 0.3664(2) 0.0253(11) Uani 1 1 d . . . . .
C14 C 0.7557(5) 0.8757(4) 0.3727(2) 0.0300(12) Uani 1 1 d . . . . .
H14 H 0.766824 0.835667 0.341471 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8457(5) 0.9085(4) 0.4240(2) 0.0312(12) Uani 1 1 d . . . . .
H15 H 0.917825 0.891275 0.427270 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8311(5) 0.9654(5) 0.4698(3) 0.0394(14) Uani 1 1 d . . . . .
H16 H 0.893537 0.988986 0.504309 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7247(6) 0.9885(5) 0.4655(3) 0.0482(18) Uani 1 1 d . . . . .
H17 H 0.712982 1.025891 0.497753 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6351(5) 0.9570(5) 0.4140(3) 0.0418(16) Uani 1 1 d . . . . .
H18 H 0.563079 0.974180 0.411352 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4418(4) 0.9359(4) 0.2919(2) 0.0255(11) Uani 1 1 d . . . . .
H19A H 0.490972 1.003605 0.283738 0.031 Uiso 1 1 calc R U . . .
H19B H 0.416162 0.944030 0.329507 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3335(4) 0.9804(4) 0.1745(2) 0.0235(10) Uani 1 1 d . . . . .
C21 C 0.2520(5) 1.0330(4) 0.1530(3) 0.0301(12) Uani 1 1 d . . . . .
H21 H 0.185008 1.025984 0.170486 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2663(5) 1.0948(5) 0.1070(3) 0.0373(14) Uani 1 1 d . . . . .
H22 H 0.209306 1.129423 0.093128 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3636(5) 1.1066(4) 0.0810(3) 0.0319(12) Uani 1 1 d . . . . .
H23 H 0.374004 1.149140 0.049335 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4451(5) 1.0554(5) 0.1019(2) 0.0329(12) Uani 1 1 d . . . . .
H24 H 0.512702 1.063882 0.084735 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4300(4) 0.9923(4) 0.1472(2) 0.0269(11) Uani 1 1 d . . . . .
H25 H 0.486121 0.956339 0.160044 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1916(4) 0.9185(4) 0.2596(2) 0.0211(10) Uani 1 1 d . . . . .
C27 C 0.2169(5) 0.9926(4) 0.3065(2) 0.0288(12) Uani 1 1 d . . . . .
H27 H 0.297734 1.027173 0.325232 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1249(5) 1.0167(5) 0.3262(2) 0.0319(12) Uani 1 1 d . . . . .
H28 H 0.143457 1.066744 0.358728 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0079(5) 0.9688(4) 0.2991(2) 0.0300(12) Uani 1 1 d . . . . .
H29 H -0.054409 0.985850 0.312590 0.036 Uiso 1 1 calc R U . . .
C30 C -0.0198(5) 0.8956(4) 0.2520(3) 0.0301(12) Uani 1 1 d . . . . .
H30 H -0.100923 0.862987 0.232882 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0719(4) 0.8694(4) 0.2326(2) 0.0239(10) Uani 1 1 d . . . . .
H31 H 0.052627 0.817916 0.200816 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2515(4) 0.6693(4) 0.0562(2) 0.0218(10) Uani 1 1 d . . . . .
C33 C 0.3517(5) 0.7520(5) 0.0587(3) 0.0368(14) Uani 1 1 d . . . . .
H33 H 0.377908 0.802153 0.091600 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4145(6) 0.7624(5) 0.0134(3) 0.0454(16) Uani 1 1 d . . . . .
H34 H 0.481217 0.821129 0.014727 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3808(5) 0.6883(5) -0.0332(2) 0.0360(13) Uani 1 1 d . . . . .
H35 H 0.425058 0.694722 -0.063491 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2825(5) 0.6049(5) -0.0355(2) 0.0332(13) Uani 1 1 d . . . . .
H36 H 0.258758 0.553416 -0.067602 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2173(5) 0.5951(4) 0.0090(2) 0.0303(12) Uani 1 1 d . . . . .
H37 H 0.149163 0.537257 0.006873 0.036 Uiso 1 1 calc R U . . .
C38 C 0.0558(4) 0.7183(4) 0.0859(2) 0.0216(10) Uani 1 1 d . . . . .
C39 C 0.0891(5) 0.8173(4) 0.0693(2) 0.0301(12) Uani 1 1 d . . . . .
H39 H 0.171512 0.852396 0.072512 0.036 Uiso 1 1 calc R U . . .
C40 C 0.0051(6) 0.8659(5) 0.0484(3) 0.0383(14) Uani 1 1 d . . . . .
H40 H 0.029998 0.933754 0.037374 0.046 Uiso 1 1 calc R U . . .
C41 C -0.1166(6) 0.8154(5) 0.0434(3) 0.0429(16) Uani 1 1 d . . . . .
H41 H -0.174686 0.848912 0.029324 0.051 Uiso 1 1 calc R U . . .
C42 C -0.1512(5) 0.7170(5) 0.0589(3) 0.0420(15) Uani 1 1 d . . . . .
H42 H -0.233841 0.682123 0.055095 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0664(5) 0.6675(4) 0.0804(2) 0.0314(12) Uani 1 1 d . . . . .
H43 H -0.091471 0.599547 0.091280 0.038 Uiso 1 1 calc R U . . .
C44 C 0.0953(4) 0.5254(4) 0.1146(2) 0.0216(10) Uani 1 1 d . . . . .
H44A H 0.138833 0.486664 0.096151 0.026 Uiso 1 1 calc R U . . .
H44B H 0.014577 0.511571 0.088627 0.026 Uiso 1 1 calc R U . . .
C45 C 0.0466(4) 0.3427(4) 0.1720(2) 0.0230(10) Uani 1 1 d . . . . .
C46 C -0.0133(5) 0.2905(4) 0.1161(2) 0.0312(12) Uani 1 1 d . . . . .
H46 H -0.042139 0.327041 0.084939 0.037 Uiso 1 1 calc R U . . .
C47 C -0.0313(5) 0.1876(4) 0.1053(3) 0.0332(12) Uani 1 1 d . . . . .
H47 H -0.071902 0.154072 0.067031 0.040 Uiso 1 1 calc R U . . .
C48 C 0.0093(5) 0.1329(4) 0.1499(3) 0.0316(13) Uani 1 1 d . . . . .
H48 H -0.001920 0.062201 0.141941 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0661(5) 0.1801(4) 0.2061(3) 0.0343(13) Uani 1 1 d . . . . .
H49 H 0.092430 0.141978 0.236975 0.041 Uiso 1 1 calc R U . . .
C50 C 0.0844(4) 0.2838(4) 0.2168(2) 0.0248(11) Uani 1 1 d . . . . .
H50 H 0.123598 0.316057 0.255515 0.030 Uiso 1 1 calc R U . . .
C51 C -0.0658(4) 0.4926(4) 0.1957(2) 0.0215(10) Uani 1 1 d . . . . .
C52 C -0.1729(5) 0.4134(5) 0.1841(2) 0.0313(12) Uani 1 1 d . . . . .
H52 H -0.174586 0.346765 0.171214 0.038 Uiso 1 1 calc R U . . .
C53 C -0.2778(5) 0.4318(5) 0.1915(3) 0.0393(15) Uani 1 1 d . . . . .
H53 H -0.350581 0.377273 0.184253 0.047 Uiso 1 1 calc R U . . .
C54 C -0.2772(5) 0.5285(5) 0.2093(3) 0.0411(15) Uani 1 1 d . . . . .
H54 H -0.349445 0.540781 0.213251 0.049 Uiso 1 1 calc R U . . .
C55 C -0.1704(5) 0.6079(5) 0.2215(3) 0.0394(14) Uani 1 1 d . . . . .
H55 H -0.169278 0.674695 0.233615 0.047 Uiso 1 1 calc R U . . .
C56 C -0.0656(5) 0.5890(4) 0.2158(2) 0.0286(11) Uani 1 1 d . . . . .
H56 H 0.007831 0.642749 0.225875 0.034 Uiso 1 1 calc R U . . .
C57 C 0.0790(4) 0.3978(4) 0.3628(2) 0.0192(10) Uani 1 1 d . . . . .
C58 C -0.0423(4) 0.3727(4) 0.3340(2) 0.0252(11) Uani 1 1 d . . . . .
H58 H -0.069952 0.421312 0.311432 0.030 Uiso 1 1 calc R U . . .
C59 C -0.1217(5) 0.2790(5) 0.3379(2) 0.0326(13) Uani 1 1 d . . . . .
H59 H -0.203302 0.263675 0.318023 0.039 Uiso 1 1 calc R U . . .
C60 C -0.0829(5) 0.2063(4) 0.3709(2) 0.0303(12) Uani 1 1 d . . . . .
H60 H -0.137488 0.141485 0.373483 0.036 Uiso 1 1 calc R U . . .
C61 C 0.0366(5) 0.2302(4) 0.3997(2) 0.0278(11) Uani 1 1 d . . . . .
H61 H 0.064091 0.181366 0.422187 0.033 Uiso 1 1 calc R U . . .
C62 C 0.1170(4) 0.3261(4) 0.3959(2) 0.0217(10) Uani 1 1 d . . . . .
H62 H 0.198354 0.341956 0.416232 0.026 Uiso 1 1 calc R U . . .
C63 C 0.1281(4) 0.6071(4) 0.3950(2) 0.0203(10) Uani 1 1 d . . . . .
C64 C 0.1075(4) 0.5865(4) 0.4517(2) 0.0213(10) Uani 1 1 d . . . . .
H64 H 0.116125 0.525458 0.467847 0.026 Uiso 1 1 calc R U . . .
C65 C 0.0744(4) 0.6552(4) 0.4845(2) 0.0266(11) Uani 1 1 d . . . . .
H65 H 0.060451 0.641137 0.523091 0.032 Uiso 1 1 calc R U . . .
C66 C 0.0620(5) 0.7437(4) 0.4611(2) 0.0287(12) Uani 1 1 d . . . . .
H66 H 0.040814 0.790928 0.484096 0.034 Uiso 1 1 calc R U . . .
C67 C 0.0799(5) 0.7649(4) 0.4044(2) 0.0306(12) Uani 1 1 d . . . . .
H67 H 0.069953 0.825669 0.388417 0.037 Uiso 1 1 calc R U . . .
C68 C 0.1124(4) 0.6963(4) 0.3714(2) 0.0257(11) Uani 1 1 d . . . . .
H68 H 0.124148 0.710062 0.332502 0.031 Uiso 1 1 calc R U . . .
C69 C 0.3244(4) 0.5205(4) 0.3949(2) 0.0213(10) Uani 1 1 d . . . . .
H69A H 0.336206 0.453784 0.386276 0.026 Uiso 1 1 calc R U . . .
H69B H 0.324414 0.527901 0.437728 0.026 Uiso 1 1 calc R U . . .
C70 C 0.5685(4) 0.5626(4) 0.3892(2) 0.0197(10) Uani 1 1 d . . . . .
C71 C 0.6623(5) 0.5976(5) 0.3593(2) 0.0313(12) Uani 1 1 d . . . . .
H71 H 0.661248 0.650164 0.333256 0.038 Uiso 1 1 calc R U . . .
C72 C 0.7562(5) 0.5561(5) 0.3676(3) 0.0370(13) Uani 1 1 d . . . . .
H72 H 0.819642 0.581013 0.347634 0.044 Uiso 1 1 calc R U . . .
C73 C 0.7580(5) 0.4790(5) 0.4046(2) 0.0311(12) Uani 1 1 d . . . . .
H73 H 0.822871 0.451178 0.410266 0.037 Uiso 1 1 calc R U . . .
C74 C 0.6650(5) 0.4417(4) 0.4339(2) 0.0277(11) Uani 1 1 d . . . . .
H74 H 0.664965 0.387147 0.458583 0.033 Uiso 1 1 calc R U . . .
C75 C 0.5723(4) 0.4851(4) 0.4266(2) 0.0238(11) Uani 1 1 d . . . . .
H75 H 0.510345 0.461276 0.447619 0.029 Uiso 1 1 calc R U . . .
C76 C 0.4930(4) 0.7086(4) 0.4479(2) 0.0245(11) Uani 1 1 d . . . . .
C77 C 0.5955(5) 0.7193(4) 0.4916(2) 0.0305(12) Uani 1 1 d . . . . .
H77 H 0.649264 0.682856 0.486109 0.037 Uiso 1 1 calc R U . . .
C78 C 0.6201(6) 0.7831(5) 0.5435(3) 0.0424(16) Uani 1 1 d . . . . .
H78 H 0.691034 0.790479 0.572849 0.051 Uiso 1 1 calc R U . . .
C79 C 0.5423(7) 0.8352(6) 0.5523(3) 0.056(2) Uani 1 1 d . . . . .
H79 H 0.558283 0.877275 0.588150 0.067 Uiso 1 1 calc R U . . .
C80 C 0.4404(6) 0.8262(6) 0.5088(3) 0.055(2) Uani 1 1 d . . . . .
H80 H 0.386855 0.862766 0.514556 0.066 Uiso 1 1 calc R U . . .
C81 C 0.4166(5) 0.7641(5) 0.4569(3) 0.0388(15) Uani 1 1 d . . . . .
H81 H 0.347157 0.759247 0.427038 0.047 Uiso 1 1 calc R U . . .
C6A C 0.525(2) 0.233(2) 0.2719(18) 0.068(7) Uani 0.288(15) 1 d D . P A 2
H6AA H 0.600455 0.288560 0.278727 0.102 Uiso 0.288(15) 1 calc R U P A 2
H6AB H 0.508742 0.198896 0.231811 0.102 Uiso 0.288(15) 1 calc R U P A 2
H6AC H 0.531245 0.183287 0.301417 0.102 Uiso 0.288(15) 1 calc R U P A 2
C5A C 0.423(2) 0.2758(17) 0.2775(10) 0.062(5) Uani 0.288(15) 1 d D . P A 2
H5AA H 0.437606 0.309881 0.317875 0.074 Uiso 0.288(15) 1 calc R U P A 2
H5AB H 0.345705 0.220519 0.270113 0.074 Uiso 0.288(15) 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
Sn1 Ni1 2.4324(8) . ?
Sn1 Ni2 2.5282(8) . ?
Sn1 Ni3 2.4724(8) . ?
Sn1 C2 2.179(5) . ?
Ni1 H 1.72(5) . ?
Ni1 Ni2 2.5011(10) . ?
Ni1 Ni3 2.5285(10) . ?
Ni1 P1 2.1337(14) . ?
Ni1 P6 2.1472(14) . ?
Ni2 H 1.72(5) . ?
Ni2 Ni3 2.6655(11) . ?
Ni2 P2 2.1917(14) . ?
Ni2 P3 2.1336(13) . ?
Ni3 H 1.75(6) . ?
Ni3 P4 2.1152(13) . ?
Ni3 P5 2.1734(14) . ?
P1 C7 1.848(5) . ?
P1 C13 1.841(5) . ?
P1 C19 1.853(5) . ?
P2 C19 1.857(5) . ?
P2 C20 1.848(5) . ?
P2 C26 1.839(5) . ?
P3 C32 1.843(5) . ?
P3 C38 1.850(5) . ?
P3 C44 1.840(5) . ?
P4 C44 1.868(5) . ?
P4 C45 1.816(5) . ?
P4 C51 1.842(5) . ?
P5 C57 1.842(5) . ?
P5 C63 1.837(5) . ?
P5 C69 1.849(5) . ?
P6 C69 1.857(5) . ?
P6 C70 1.831(5) . ?
P6 C76 1.846(5) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.351(10) . ?
C2 C3 1.499(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(11) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5 1.532(9) . ?
C4 C5A 1.543(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.388(8) . ?
C7 C12 1.396(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(7) . ?
C13 C18 1.389(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(8) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.399(7) . ?
C20 C25 1.396(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(7) . ?
C26 C31 1.397(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(8) . ?
C32 C37 1.385(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(8) . ?
C38 C43 1.403(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(8) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.404(7) . ?
C45 C50 1.410(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(7) . ?
C51 C56 1.394(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.405(7) . ?
C57 C62 1.382(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.398(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.404(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(7) . ?
C63 C68 1.400(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(7) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.406(7) . ?
C70 C75 1.391(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.378(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.394(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.391(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(7) . ?
C76 C81 1.394(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.393(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.373(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(8) . ?
C81 H81 0.9500 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A C5A 1.534(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?

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 Sn1 Ni2 60.52(3) . . ?
Ni1 Sn1 Ni3 62.06(3) . . ?
Ni3 Sn1 Ni2 64.41(3) . . ?
C2 Sn1 Ni1 162.02(16) . . ?
C2 Sn1 Ni2 136.59(17) . . ?
C2 Sn1 Ni3 125.91(16) . . ?
Sn1 Ni1 H 85.9(18) . . ?
Sn1 Ni1 Ni2 61.64(3) . . ?
Sn1 Ni1 Ni3 59.75(3) . . ?
Ni2 Ni1 H 43.4(18) . . ?
Ni2 Ni1 Ni3 64.00(3) . . ?
Ni3 Ni1 H 43.6(18) . . ?
P1 Ni1 Sn1 118.12(5) . . ?
P1 Ni1 H 109.4(19) . . ?
P1 Ni1 Ni2 89.06(5) . . ?
P1 Ni1 Ni3 151.03(5) . . ?
P1 Ni1 P6 113.06(6) . . ?
P6 Ni1 Sn1 113.03(5) . . ?
P6 Ni1 H 114.5(18) . . ?
P6 Ni1 Ni2 155.01(5) . . ?
P6 Ni1 Ni3 91.83(5) . . ?
Sn1 Ni2 H 82.9(18) . . ?
Sn1 Ni2 Ni3 56.78(2) . . ?
Ni1 Ni2 Sn1 57.85(3) . . ?
Ni1 Ni2 H 43.4(18) . . ?
Ni1 Ni2 Ni3 58.50(3) . . ?
Ni3 Ni2 H 40.1(18) . . ?
P2 Ni2 Sn1 147.74(5) . . ?
P2 Ni2 Ni1 96.10(4) . . ?
P2 Ni2 H 89.9(18) . . ?
P2 Ni2 Ni3 128.79(5) . . ?
P3 Ni2 Sn1 90.01(4) . . ?
P3 Ni2 Ni1 146.55(5) . . ?
P3 Ni2 H 131.7(18) . . ?
P3 Ni2 Ni3 97.73(5) . . ?
P3 Ni2 P2 117.32(6) . . ?
Sn1 Ni3 Ni1 58.20(3) . . ?
Sn1 Ni3 H 84.1(17) . . ?
Sn1 Ni3 Ni2 58.81(2) . . ?
Ni1 Ni3 H 42.8(17) . . ?
Ni1 Ni3 Ni2 57.50(3) . . ?
Ni2 Ni3 H 39.4(17) . . ?
P4 Ni3 Sn1 91.82(4) . . ?
P4 Ni3 Ni1 145.46(5) . . ?
P4 Ni3 H 125.4(17) . . ?
P4 Ni3 Ni2 93.62(5) . . ?
P4 Ni3 P5 116.28(6) . . ?
P5 Ni3 Sn1 138.08(4) . . ?
P5 Ni3 Ni1 98.18(4) . . ?
P5 Ni3 H 101.2(17) . . ?
P5 Ni3 Ni2 140.53(5) . . ?
C7 P1 Ni1 124.00(17) . . ?
C7 P1 C19 100.2(2) . . ?
C13 P1 Ni1 119.49(18) . . ?
C13 P1 C7 98.4(2) . . ?
C13 P1 C19 102.5(2) . . ?
C19 P1 Ni1 108.83(17) . . ?
C19 P2 Ni2 110.11(17) . . ?
C20 P2 Ni2 119.48(16) . . ?
C20 P2 C19 103.6(2) . . ?
C26 P2 Ni2 118.87(17) . . ?
C26 P2 C19 102.0(2) . . ?
C26 P2 C20 100.4(2) . . ?
C32 P3 Ni2 117.11(16) . . ?
C32 P3 C38 99.7(2) . . ?
C38 P3 Ni2 118.32(16) . . ?
C44 P3 Ni2 113.93(15) . . ?
C44 P3 C32 102.0(2) . . ?
C44 P3 C38 103.3(2) . . ?
C44 P4 Ni3 116.56(16) . . ?
C45 P4 Ni3 122.98(17) . . ?
C45 P4 C44 100.3(2) . . ?
C45 P4 C51 103.4(2) . . ?
C51 P4 Ni3 108.45(15) . . ?
C51 P4 C44 102.8(2) . . ?
C57 P5 Ni3 122.82(15) . . ?
C57 P5 C69 101.7(2) . . ?
C63 P5 Ni3 119.96(17) . . ?
C63 P5 C57 99.8(2) . . ?
C63 P5 C69 105.3(2) . . ?
C69 P5 Ni3 104.80(16) . . ?
C69 P6 Ni1 116.52(15) . . ?
C70 P6 Ni1 118.69(16) . . ?
C70 P6 C69 100.8(2) . . ?
C70 P6 C76 101.7(2) . . ?
C76 P6 Ni1 116.08(18) . . ?
C76 P6 C69 100.2(2) . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
C1 C2 Sn1 118.9(5) . . ?
C1 C2 C3 122.2(6) . . ?
C3 C2 Sn1 118.0(5) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.4(6) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4AA 109.7 . . ?
C3 C4 H4AB 109.7 . . ?
C3 C4 H4BC 101.9 . . ?
C3 C4 H4BD 101.9 . . ?
C3 C4 C5 109.7(6) . . ?
C3 C4 C5A 140.4(12) . . ?
H4AA C4 H4AB 108.2 . . ?
H4BC C4 H4BD 104.7 . . ?
C5 C4 H4AA 109.7 . . ?
C5 C4 H4AB 109.7 . . ?
C5A C4 H4BC 101.9 . . ?
C5A C4 H4BD 101.9 . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 C4 106.9(7) . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 120.5(4) . . ?
C8 C7 C12 117.7(5) . . ?
C12 C7 P1 121.7(4) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(5) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 P1 117.2(4) . . ?
C18 C13 P1 125.2(4) . . ?
C18 C13 C14 117.3(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.6(5) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
P1 C19 P2 109.0(2) . . ?
P1 C19 H19A 109.9 . . ?
P1 C19 H19B 109.9 . . ?
P2 C19 H19A 109.9 . . ?
P2 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 P2 122.9(4) . . ?
C25 C20 P2 119.4(4) . . ?
C25 C20 C21 117.3(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.7(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P2 123.0(4) . . ?
C27 C26 C31 118.4(4) . . ?
C31 C26 P2 118.5(4) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.4(5) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P3 117.0(4) . . ?
C33 C32 C37 118.9(5) . . ?
C37 C32 P3 124.1(4) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.2(5) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P3 118.3(4) . . ?
C39 C38 C43 118.4(5) . . ?
C43 C38 P3 123.1(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(5) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(6) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 119.9(6) . . ?
C42 C43 H43 120.0 . . ?
P3 C44 P4 113.0(2) . . ?
P3 C44 H44A 109.0 . . ?
P3 C44 H44B 109.0 . . ?
P4 C44 H44A 109.0 . . ?
P4 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 P4 124.4(4) . . ?
C46 C45 C50 116.6(5) . . ?
C50 C45 P4 119.1(4) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.5(5) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(5) . . ?
C50 C49 H49 120.4 . . ?
C45 C50 H50 119.0 . . ?
C49 C50 C45 121.9(5) . . ?
C49 C50 H50 119.0 . . ?
C52 C51 P4 124.6(4) . . ?
C52 C51 C56 118.8(5) . . ?
C56 C51 P4 116.6(4) . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(5) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(6) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.2(5) . . ?
C55 C56 H56 119.4 . . ?
C58 C57 P5 117.1(4) . . ?
C62 C57 P5 124.5(4) . . ?
C62 C57 C58 118.3(5) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.3(5) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(5) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(5) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(5) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 120.7(5) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 P5 122.4(4) . . ?
C64 C63 C68 119.1(4) . . ?
C68 C63 P5 118.4(4) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.9(5) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.0(5) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.4 . . ?
C68 C67 C66 119.3(5) . . ?
C68 C67 H67 120.4 . . ?
C63 C68 H68 119.7 . . ?
C67 C68 C63 120.6(5) . . ?
C67 C68 H68 119.7 . . ?
P5 C69 P6 112.1(3) . . ?
P5 C69 H69A 109.2 . . ?
P5 C69 H69B 109.2 . . ?
P6 C69 H69A 109.2 . . ?
P6 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C71 C70 P6 118.2(4) . . ?
C75 C70 P6 123.5(4) . . ?
C75 C70 C71 118.3(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.5(5) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(5) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.3(5) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.3(5) . . ?
C75 C74 H74 120.4 . . ?
C70 C75 H75 119.3 . . ?
C74 C75 C70 121.3(5) . . ?
C74 C75 H75 119.3 . . ?
C77 C76 P6 124.0(4) . . ?
C77 C76 C81 118.4(5) . . ?
C81 C76 P6 117.6(4) . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.6(5) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.3(5) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.7(6) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(5) . . ?
C81 C80 H80 120.0 . . ?
C76 C81 H81 119.6 . . ?
C80 C81 C76 120.9(5) . . ?
C80 C81 H81 119.6 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
C4 C5A H5AA 110.5 . . ?
C4 C5A H5AB 110.5 . . ?
C6A C5A C4 105.9(17) . . ?
C6A C5A H5AA 110.5 . . ?
C6A C5A H5AB 110.5 . . ?
H5AA C5A H5AB 108.7 . . ?

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
Sn1 C2 C3 C4 -35.1(7) . . . . ?
Ni1 P1 C7 C8 175.7(3) . . . . ?
Ni1 P1 C7 C12 -0.4(5) . . . . ?
Ni1 P1 C13 C14 83.0(5) . . . . ?
Ni1 P1 C13 C18 -90.1(6) . . . . ?
Ni1 P1 C19 P2 -47.0(3) . . . . ?
Ni1 P6 C69 P5 -17.6(3) . . . . ?
Ni1 P6 C70 C71 26.6(5) . . . . ?
Ni1 P6 C70 C75 -155.3(3) . . . . ?
Ni1 P6 C76 C77 -126.9(5) . . . . ?
Ni1 P6 C76 C81 53.6(5) . . . . ?
Ni2 P2 C19 P1 13.9(3) . . . . ?
Ni2 P2 C20 C21 114.4(4) . . . . ?
Ni2 P2 C20 C25 -57.6(4) . . . . ?
Ni2 P2 C26 C27 140.5(4) . . . . ?
Ni2 P2 C26 C31 -41.8(5) . . . . ?
Ni2 P3 C32 C33 -32.1(5) . . . . ?
Ni2 P3 C32 C37 145.3(4) . . . . ?
Ni2 P3 C38 C39 67.7(4) . . . . ?
Ni2 P3 C38 C43 -108.2(4) . . . . ?
Ni2 P3 C44 P4 20.9(3) . . . . ?
Ni3 P4 C44 P3 -26.5(3) . . . . ?
Ni3 P4 C45 C46 -161.3(4) . . . . ?
Ni3 P4 C45 C50 17.6(5) . . . . ?
Ni3 P4 C51 C52 -137.1(4) . . . . ?
Ni3 P4 C51 C56 40.6(4) . . . . ?
Ni3 P5 C57 C58 -62.8(4) . . . . ?
Ni3 P5 C57 C62 114.0(4) . . . . ?
Ni3 P5 C63 C64 -178.8(3) . . . . ?
Ni3 P5 C63 C68 0.0(4) . . . . ?
Ni3 P5 C69 P6 38.6(3) . . . . ?
P1 C7 C8 C9 -172.7(4) . . . . ?
P1 C7 C12 C11 172.4(4) . . . . ?
P1 C13 C14 C15 -175.5(5) . . . . ?
P1 C13 C18 C17 174.2(6) . . . . ?
P2 C20 C21 C22 -172.7(5) . . . . ?
P2 C20 C25 C24 174.0(4) . . . . ?
P2 C26 C27 C28 178.2(4) . . . . ?
P2 C26 C31 C30 -177.1(4) . . . . ?
P3 C32 C33 C34 179.8(5) . . . . ?
P3 C32 C37 C36 -178.1(4) . . . . ?
P3 C38 C39 C40 -175.6(4) . . . . ?
P3 C38 C43 C42 175.7(4) . . . . ?
P4 C45 C46 C47 177.3(4) . . . . ?
P4 C45 C50 C49 -177.5(4) . . . . ?
P4 C51 C52 C53 179.0(4) . . . . ?
P4 C51 C56 C55 178.9(4) . . . . ?
P5 C57 C58 C59 176.3(4) . . . . ?
P5 C57 C62 C61 -175.7(4) . . . . ?
P5 C63 C64 C65 177.4(4) . . . . ?
P5 C63 C68 C67 -177.2(4) . . . . ?
P6 C70 C71 C72 177.6(5) . . . . ?
P6 C70 C75 C74 -179.0(4) . . . . ?
P6 C76 C77 C78 -178.6(5) . . . . ?
P6 C76 C81 C80 177.8(6) . . . . ?
C1 C2 C3 C4 133.9(7) . . . . ?
C2 C3 C4 C5 -165.5(6) . . . . ?
C2 C3 C4 C5A 170.5(15) . . . . ?
C3 C4 C5 C6 174.3(8) . . . . ?
C3 C4 C5A C6A 86(2) . . . . ?
C7 P1 C13 C14 -54.1(5) . . . . ?
C7 P1 C13 C18 132.8(6) . . . . ?
C7 P1 C19 P2 84.4(3) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C8 C7 C12 C11 -3.8(8) . . . . ?
C8 C9 C10 C11 -3.1(9) . . . . ?
C9 C10 C11 C12 2.8(9) . . . . ?
C10 C11 C12 C7 0.7(9) . . . . ?
C12 C7 C8 C9 3.5(8) . . . . ?
C13 P1 C7 C8 -49.9(4) . . . . ?
C13 P1 C7 C12 134.0(4) . . . . ?
C13 P1 C19 P2 -174.5(3) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
C14 C13 C18 C17 1.1(10) . . . . ?
C14 C15 C16 C17 1.5(10) . . . . ?
C15 C16 C17 C18 -2.3(11) . . . . ?
C16 C17 C18 C13 1.0(12) . . . . ?
C18 C13 C14 C15 -1.9(9) . . . . ?
C19 P1 C7 C8 54.6(4) . . . . ?
C19 P1 C7 C12 -121.5(4) . . . . ?
C19 P1 C13 C14 -156.6(4) . . . . ?
C19 P1 C13 C18 30.3(6) . . . . ?
C19 P2 C20 C21 -122.7(5) . . . . ?
C19 P2 C20 C25 65.2(4) . . . . ?
C19 P2 C26 C27 19.2(5) . . . . ?
C19 P2 C26 C31 -163.0(4) . . . . ?
C20 P2 C19 P1 -114.9(3) . . . . ?
C20 P2 C26 C27 -87.2(5) . . . . ?
C20 P2 C26 C31 90.5(4) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C20 C25 C24 1.6(8) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C23 C24 C25 C20 -1.8(8) . . . . ?
C25 C20 C21 C22 -0.5(8) . . . . ?
C26 P2 C19 P1 141.1(3) . . . . ?
C26 P2 C20 C21 -17.5(5) . . . . ?
C26 P2 C20 C25 170.5(4) . . . . ?
C26 C27 C28 C29 -1.0(9) . . . . ?
C27 C26 C31 C30 0.8(8) . . . . ?
C27 C28 C29 C30 0.4(9) . . . . ?
C28 C29 C30 C31 0.8(8) . . . . ?
C29 C30 C31 C26 -1.4(8) . . . . ?
C31 C26 C27 C28 0.4(8) . . . . ?
C32 P3 C38 C39 -60.4(4) . . . . ?
C32 P3 C38 C43 123.6(4) . . . . ?
C32 P3 C44 P4 148.1(2) . . . . ?
C32 C33 C34 C35 -2.8(11) . . . . ?
C33 C32 C37 C36 -0.8(8) . . . . ?
C33 C34 C35 C36 1.6(11) . . . . ?
C34 C35 C36 C37 0.0(10) . . . . ?
C35 C36 C37 C32 -0.4(9) . . . . ?
C37 C32 C33 C34 2.3(9) . . . . ?
C38 P3 C32 C33 96.9(5) . . . . ?
C38 P3 C32 C37 -85.8(5) . . . . ?
C38 P3 C44 P4 -108.7(3) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C39 C38 C43 C42 -0.2(8) . . . . ?
C39 C40 C41 C42 -0.6(9) . . . . ?
C40 C41 C42 C43 0.8(9) . . . . ?
C41 C42 C43 C38 -0.4(9) . . . . ?
C43 C38 C39 C40 0.5(8) . . . . ?
C44 P3 C32 C33 -157.1(4) . . . . ?
C44 P3 C32 C37 20.2(5) . . . . ?
C44 P3 C38 C39 -165.4(4) . . . . ?
C44 P3 C38 C43 18.7(5) . . . . ?
C44 P4 C45 C46 -30.0(5) . . . . ?
C44 P4 C45 C50 148.9(4) . . . . ?
C44 P4 C51 C52 99.0(5) . . . . ?
C44 P4 C51 C56 -83.4(4) . . . . ?
C45 P4 C44 P3 -161.7(3) . . . . ?
C45 P4 C51 C52 -5.0(5) . . . . ?
C45 P4 C51 C56 172.6(4) . . . . ?
C45 C46 C47 C48 0.3(9) . . . . ?
C46 C45 C50 C49 1.5(7) . . . . ?
C46 C47 C48 C49 1.3(8) . . . . ?
C47 C48 C49 C50 -1.5(8) . . . . ?
C48 C49 C50 C45 0.0(8) . . . . ?
C50 C45 C46 C47 -1.6(8) . . . . ?
C51 P4 C44 P3 91.9(3) . . . . ?
C51 P4 C45 C46 75.9(5) . . . . ?
C51 P4 C45 C50 -105.2(4) . . . . ?
C51 C52 C53 C54 1.1(9) . . . . ?
C52 C51 C56 C55 -3.3(8) . . . . ?
C52 C53 C54 C55 -1.7(10) . . . . ?
C53 C54 C55 C56 -0.2(10) . . . . ?
C54 C55 C56 C51 2.8(9) . . . . ?
C56 C51 C52 C53 1.4(8) . . . . ?
C57 P5 C63 C64 44.0(4) . . . . ?
C57 P5 C63 C68 -137.3(4) . . . . ?
C57 P5 C69 P6 167.5(2) . . . . ?
C57 C58 C59 C60 0.0(8) . . . . ?
C58 C57 C62 C61 1.0(7) . . . . ?
C58 C59 C60 C61 0.2(8) . . . . ?
C59 C60 C61 C62 0.2(8) . . . . ?
C60 C61 C62 C57 -0.8(7) . . . . ?
C62 C57 C58 C59 -0.6(7) . . . . ?
C63 P5 C57 C58 72.8(4) . . . . ?
C63 P5 C57 C62 -110.5(4) . . . . ?
C63 P5 C69 P6 -88.8(3) . . . . ?
C63 C64 C65 C66 0.0(8) . . . . ?
C64 C63 C68 C67 1.7(7) . . . . ?
C64 C65 C66 C67 1.2(8) . . . . ?
C65 C66 C67 C68 -0.9(8) . . . . ?
C66 C67 C68 C63 -0.5(8) . . . . ?
C68 C63 C64 C65 -1.4(7) . . . . ?
C69 P5 C57 C58 -179.1(4) . . . . ?
C69 P5 C57 C62 -2.4(5) . . . . ?
C69 P5 C63 C64 -61.2(4) . . . . ?
C69 P5 C63 C68 117.6(4) . . . . ?
C69 P6 C70 C71 155.1(4) . . . . ?
C69 P6 C70 C75 -26.9(4) . . . . ?
C69 P6 C76 C77 106.8(5) . . . . ?
C69 P6 C76 C81 -72.7(5) . . . . ?
C70 P6 C69 P5 -147.5(2) . . . . ?
C70 P6 C76 C77 3.4(5) . . . . ?
C70 P6 C76 C81 -176.1(5) . . . . ?
C70 C71 C72 C73 0.9(9) . . . . ?
C71 C70 C75 C74 -1.0(7) . . . . ?
C71 C72 C73 C74 0.3(9) . . . . ?
C72 C73 C74 C75 -1.8(8) . . . . ?
C73 C74 C75 C70 2.2(8) . . . . ?
C75 C70 C71 C72 -0.5(8) . . . . ?
C76 P6 C69 P5 108.4(3) . . . . ?
C76 P6 C70 C71 -102.0(4) . . . . ?
C76 P6 C70 C75 76.0(4) . . . . ?
C76 C77 C78 C79 0.8(11) . . . . ?
C77 C76 C81 C80 -1.7(10) . . . . ?
C77 C78 C79 C80 -1.6(12) . . . . ?
C78 C79 C80 C81 0.7(13) . . . . ?
C79 C80 C81 C76 1.0(13) . . . . ?
C81 C76 C77 C78 0.8(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'paratone loop'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_250_a
_database_code_depnum_ccdc_archive 'CCDC 2169137'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;UC San Diego
United States of America
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ch3Ch2SnNi3(dppm)3I
_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_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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.0909(10)
_cell_length_b                   22.5824(12)
_cell_length_c                   20.2582(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.455(2)
_cell_angle_gamma                90
_cell_volume                     7159.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.377
_cell_measurement_theta_min      2.255
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.582
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11715
_reflns_number_total             14079
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.052
_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
_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. 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
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 . . .


_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
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_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_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) . . . . ?

_olex2_exptl_crystal_mounting_method 'paratone loop'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
