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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2405002'
loop_
_audit_author_name
_audit_author_address
'Celia Maya'
;University of Sevilla
Spain
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H37 Ni O P Si2'
_chemical_formula_sum            'C28 H37 Ni O P Si2'
_chemical_formula_weight         535.43
_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 0.0013 0.0009 '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 0.3180 0.7278 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0532 0.0436 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.534(2)
_cell_length_b                   9.7686(7)
_cell_length_c                   21.7530(18)
_cell_angle_alpha                90
_cell_angle_beta                 115.859(5)
_cell_angle_gamma                90
_cell_volume                     5647.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0310 after correction.
The Ratio of minimum to maximum transmission is 0.7365.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13264
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.101
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3930
_reflns_number_total             6349
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.011
_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)+(0.0463P)²+8.9935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C22(H22), C27(H27)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
1.c X=CH2 refined with riding coordinates:
 C21(H21A,H21B), C28(H28A,H28B)
1.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ni1 Ni 0.08089(2) 0.71154(4) 0.10084(2) 0.03767(14) Uani 1 1 d . . . . .
P1 P 0.13602(3) 0.87347(9) 0.14071(5) 0.0381(2) Uani 1 1 d . . . . .
Si1 Si 0.04488(3) 0.47400(10) 0.17210(5) 0.0432(2) Uani 1 1 d . . . . .
Si2 Si -0.03012(3) 0.68241(11) 0.08785(6) 0.0462(3) Uani 1 1 d . . . . .
O1 O -0.01194(8) 0.5377(2) 0.13069(13) 0.0477(6) Uani 1 1 d . . . . .
C1 C 0.20287(12) 0.8390(3) 0.15917(18) 0.0384(8) Uani 1 1 d . . . . .
C2 C 0.24312(12) 0.8254(3) 0.22490(17) 0.0369(7) Uani 1 1 d . . . . .
C3 C 0.29232(13) 0.8091(3) 0.2317(2) 0.0458(9) Uani 1 1 d . . . . .
H3 H 0.318916 0.802184 0.275110 0.055 Uiso 1 1 calc R U . . .
C4 C 0.30175(13) 0.8031(4) 0.1753(2) 0.0501(9) Uani 1 1 d . . . . .
H4 H 0.334620 0.793700 0.180710 0.060 Uiso 1 1 calc R U . . .
C5 C 0.26296(13) 0.8110(3) 0.1111(2) 0.0469(9) Uani 1 1 d . . . . .
H5 H 0.269725 0.805575 0.073229 0.056 Uiso 1 1 calc R U . . .
C6 C 0.21327(12) 0.8272(3) 0.10164(18) 0.0390(8) Uani 1 1 d . . . . .
C7 C 0.23850(12) 0.8236(3) 0.29032(18) 0.0405(8) Uani 1 1 d . . . . .
C8 C 0.24814(13) 0.9407(4) 0.3311(2) 0.0490(9) Uani 1 1 d . . . . .
H8 H 0.256492 1.022069 0.316258 0.059 Uiso 1 1 calc R U . . .
C9 C 0.24546(17) 0.9378(5) 0.3927(2) 0.0680(12) Uani 1 1 d . . . . .
H9 H 0.252137 1.016308 0.419442 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2328(2) 0.8174(5) 0.4145(2) 0.0815(15) Uani 1 1 d . . . . .
H10 H 0.229615 0.815500 0.455207 0.098 Uiso 1 1 calc R U . . .
C11 C 0.22496(18) 0.7005(4) 0.3763(2) 0.0716(13) Uani 1 1 d . . . . .
H11 H 0.217090 0.619192 0.391647 0.086 Uiso 1 1 calc R U . . .
C12 C 0.22861(14) 0.7026(4) 0.3154(2) 0.0519(9) Uani 1 1 d . . . . .
H12 H 0.224407 0.621876 0.290860 0.062 Uiso 1 1 calc R U . . .
C13 C 0.17435(13) 0.8290(4) 0.02966(19) 0.0434(8) Uani 1 1 d . . . . .
C14 C 0.14006(13) 0.7232(4) 0.0021(2) 0.0501(9) Uani 1 1 d . . . . .
H14 H 0.140226 0.650950 0.030046 0.060 Uiso 1 1 calc R U . . .
C15 C 0.10569(15) 0.7227(5) -0.0658(2) 0.0629(11) Uani 1 1 d . . . . .
H15 H 0.082988 0.650806 -0.083186 0.076 Uiso 1 1 calc R U . . .
C16 C 0.10504(15) 0.8290(5) -0.1080(2) 0.0618(11) Uani 1 1 d . . . . .
H16 H 0.081490 0.829569 -0.153523 0.074 Uiso 1 1 calc R U . . .
C17 C 0.13900(16) 0.9336(5) -0.0828(2) 0.0679(12) Uani 1 1 d . . . . .
H17 H 0.138869 1.004672 -0.111287 0.082 Uiso 1 1 calc R U . . .
C18 C 0.17351(14) 0.9332(4) -0.0149(2) 0.0551(10) Uani 1 1 d . . . . .
H18 H 0.196776 1.004014 0.001655 0.066 Uiso 1 1 calc R U . . .
C19 C 0.13354(13) 0.9353(4) 0.2186(2) 0.0529(10) Uani 1 1 d . . . . .
H19A H 0.156220 1.011007 0.236828 0.079 Uiso 1 1 calc R U . . .
H19B H 0.143182 0.862841 0.251752 0.079 Uiso 1 1 calc R U . . .
H19C H 0.099916 0.964329 0.208182 0.079 Uiso 1 1 calc R U . . .
C20 C 0.12569(14) 1.0379(4) 0.0963(2) 0.0556(10) Uani 1 1 d . . . . .
H20A H 0.097008 1.082504 0.097155 0.083 Uiso 1 1 calc R U . . .
H20B H 0.119767 1.022825 0.049786 0.083 Uiso 1 1 calc R U . . .
H20C H 0.154888 1.094674 0.118661 0.083 Uiso 1 1 calc R U . . .
C21 C 0.13043(12) 0.5707(4) 0.1565(2) 0.0491(9) Uani 1 1 d . . . . .
H21A H 0.145056 0.590662 0.202936 0.059 Uiso 1 1 calc R U . . .
H21B H 0.147846 0.588744 0.130621 0.059 Uiso 1 1 calc R U . . .
C22 C 0.08238(12) 0.5136(3) 0.12563(19) 0.0428(8) Uani 1 1 d . . . . .
H22 H 0.077203 0.450115 0.088247 0.051 Uiso 1 1 calc R U . . .
C23 C 0.07518(15) 0.5474(5) 0.2593(2) 0.0637(11) Uani 1 1 d . . . . .
H23A H 0.077263 0.645061 0.256407 0.096 Uiso 1 1 calc R U . . .
H23B H 0.108415 0.510105 0.283346 0.096 Uiso 1 1 calc R U . . .
H23C H 0.055575 0.525008 0.283377 0.096 Uiso 1 1 calc R U . . .
C24 C 0.03749(15) 0.2861(4) 0.1768(2) 0.0638(12) Uani 1 1 d . . . . .
H24A H 0.018154 0.267302 0.201699 0.096 Uiso 1 1 calc R U . . .
H24B H 0.070051 0.244334 0.199766 0.096 Uiso 1 1 calc R U . . .
H24C H 0.020431 0.249438 0.131483 0.096 Uiso 1 1 calc R U . . .
C25 C -0.02031(17) 0.8270(4) 0.1472(2) 0.0696(12) Uani 1 1 d . . . . .
H25A H -0.039948 0.812792 0.172030 0.104 Uiso 1 1 calc R U . . .
H25B H -0.030553 0.910711 0.121662 0.104 Uiso 1 1 calc R U . . .
H25C H 0.014664 0.832602 0.178627 0.104 Uiso 1 1 calc R U . . .
C26 C -0.09898(13) 0.6628(4) 0.0329(2) 0.0614(11) Uani 1 1 d . . . . .
H26A H -0.104426 0.591839 -0.000089 0.092 Uiso 1 1 calc R U . . .
H26B H -0.112430 0.747469 0.009786 0.092 Uiso 1 1 calc R U . . .
H26C H -0.115523 0.638899 0.060891 0.092 Uiso 1 1 calc R U . . .
C27 C 0.00647(12) 0.7101(4) 0.03853(19) 0.0467(9) Uani 1 1 d . . . . .
H27 H -0.003610 0.653463 -0.002521 0.056 Uiso 1 1 calc R U . . .
C28 C 0.02803(12) 0.8363(4) 0.0361(2) 0.0536(10) Uani 1 1 d . . . . .
H28A H 0.024210 0.910810 0.059997 0.064 Uiso 1 1 calc R U . . .
H28B H 0.046195 0.845601 0.010530 0.064 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
Ni1 P1 2.1619(9) . ?
Ni1 C21 1.989(3) . ?
Ni1 C22 2.003(3) . ?
Ni1 C27 2.017(3) . ?
Ni1 C28 1.997(3) . ?
P1 C1 1.866(3) . ?
P1 C19 1.831(4) . ?
P1 C20 1.830(4) . ?
Si1 O1 1.642(2) . ?
Si1 C22 1.837(4) . ?
Si1 C23 1.853(4) . ?
Si1 C24 1.857(4) . ?
Si2 O1 1.649(2) . ?
Si2 C25 1.849(5) . ?
Si2 C26 1.866(4) . ?
Si2 C27 1.845(4) . ?
C1 C2 1.412(5) . ?
C1 C6 1.418(5) . ?
C2 C3 1.404(5) . ?
C2 C7 1.488(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(5) . ?
C6 C13 1.484(5) . ?
C7 C8 1.399(5) . ?
C7 C12 1.386(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(5) . ?
C13 C18 1.398(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.399(5) . ?
C28 H28A 0.9300 . ?
C28 H28B 0.9300 . ?

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
C21 Ni1 P1 92.10(11) . . ?
C21 Ni1 C22 40.89(13) . . ?
C21 Ni1 C27 134.50(14) . . ?
C21 Ni1 C28 173.15(17) . . ?
C22 Ni1 P1 132.39(10) . . ?
C22 Ni1 C27 93.65(14) . . ?
C27 Ni1 P1 133.15(11) . . ?
C28 Ni1 P1 93.26(11) . . ?
C28 Ni1 C22 134.24(14) . . ?
C28 Ni1 C27 40.79(14) . . ?
C1 P1 Ni1 119.71(11) . . ?
C19 P1 Ni1 106.58(13) . . ?
C19 P1 C1 109.04(16) . . ?
C20 P1 Ni1 120.49(13) . . ?
C20 P1 C1 100.89(16) . . ?
C20 P1 C19 97.73(19) . . ?
O1 Si1 C22 109.60(14) . . ?
O1 Si1 C23 109.69(16) . . ?
O1 Si1 C24 106.75(16) . . ?
C22 Si1 C23 110.13(18) . . ?
C22 Si1 C24 110.63(18) . . ?
C23 Si1 C24 110.0(2) . . ?
O1 Si2 C25 110.32(18) . . ?
O1 Si2 C26 105.61(16) . . ?
O1 Si2 C27 108.99(14) . . ?
C25 Si2 C26 108.7(2) . . ?
C27 Si2 C25 109.91(19) . . ?
C27 Si2 C26 113.22(18) . . ?
Si1 O1 Si2 129.64(15) . . ?
C2 C1 P1 125.4(3) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 P1 116.2(2) . . ?
C1 C2 C7 125.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 114.8(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C13 124.3(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C13 115.9(3) . . ?
C8 C7 C2 121.2(3) . . ?
C12 C7 C2 120.7(3) . . ?
C12 C7 C8 117.9(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C6 122.0(3) . . ?
C14 C13 C18 117.0(4) . . ?
C18 C13 C6 120.7(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ni1 C21 H21A 112.7 . . ?
Ni1 C21 H21B 87.4 . . ?
H21A C21 H21B 120.0 . . ?
C22 C21 Ni1 70.10(19) . . ?
C22 C21 H21A 120.0 . . ?
C22 C21 H21B 120.0 . . ?
Ni1 C22 H22 114.2 . . ?
Si1 C22 Ni1 113.80(17) . . ?
Si1 C22 H22 114.2 . . ?
C21 C22 Ni1 69.0(2) . . ?
C21 C22 Si1 123.4(3) . . ?
C21 C22 H22 114.2 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Ni1 C27 H27 115.2 . . ?
Si2 C27 Ni1 110.69(18) . . ?
Si2 C27 H27 115.2 . . ?
C28 C27 Ni1 68.82(19) . . ?
C28 C27 Si2 122.9(3) . . ?
C28 C27 H27 115.2 . . ?
Ni1 C28 H28A 109.4 . . ?
Ni1 C28 H28B 90.2 . . ?
C27 C28 Ni1 70.4(2) . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?

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 -106.8(3) . . . . ?
Ni1 P1 C1 C6 73.8(3) . . . . ?
Ni1 C21 C22 Si1 -105.4(3) . . . . ?
P1 C1 C2 C3 -175.5(2) . . . . ?
P1 C1 C2 C7 5.8(5) . . . . ?
P1 C1 C6 C5 175.5(2) . . . . ?
P1 C1 C6 C13 -5.2(4) . . . . ?
Si2 C27 C28 Ni1 101.6(3) . . . . ?
O1 Si1 C22 Ni1 50.7(2) . . . . ?
O1 Si1 C22 C21 130.4(3) . . . . ?
O1 Si2 C27 Ni1 -57.2(2) . . . . ?
O1 Si2 C27 C28 -134.7(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C7 C8 -99.2(4) . . . . ?
C1 C2 C7 C12 86.2(4) . . . . ?
C1 C6 C13 C14 -68.6(5) . . . . ?
C1 C6 C13 C18 116.7(4) . . . . ?
C2 C1 C6 C5 -4.0(5) . . . . ?
C2 C1 C6 C13 175.3(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C7 C8 C9 -177.8(3) . . . . ?
C2 C7 C12 C11 179.2(4) . . . . ?
C3 C2 C7 C8 82.1(4) . . . . ?
C3 C2 C7 C12 -92.5(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C4 C5 C6 C13 -177.7(3) . . . . ?
C5 C6 C13 C14 110.7(4) . . . . ?
C5 C6 C13 C18 -64.0(5) . . . . ?
C6 C1 C2 C3 3.9(5) . . . . ?
C6 C1 C2 C7 -174.7(3) . . . . ?
C6 C13 C14 C15 -176.7(4) . . . . ?
C6 C13 C18 C17 177.1(4) . . . . ?
C7 C2 C3 C4 177.3(3) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C7 C12 C11 4.5(5) . . . . ?
C8 C9 C10 C11 2.6(7) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C11 C12 C7 -2.3(7) . . . . ?
C12 C7 C8 C9 -3.1(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C13 C18 C17 2.2(6) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C15 C16 C17 C18 -0.8(7) . . . . ?
C16 C17 C18 C13 -0.9(7) . . . . ?
C18 C13 C14 C15 -1.8(6) . . . . ?
C19 P1 C1 C2 16.2(3) . . . . ?
C19 P1 C1 C6 -163.2(3) . . . . ?
C20 P1 C1 C2 118.4(3) . . . . ?
C20 P1 C1 C6 -61.0(3) . . . . ?
C22 Si1 O1 Si2 -37.0(3) . . . . ?
C23 Si1 O1 Si2 84.0(3) . . . . ?
C23 Si1 C22 Ni1 -70.1(2) . . . . ?
C23 Si1 C22 C21 9.7(3) . . . . ?
C24 Si1 O1 Si2 -156.8(2) . . . . ?
C24 Si1 C22 Ni1 168.13(19) . . . . ?
C24 Si1 C22 C21 -112.1(3) . . . . ?
C25 Si2 O1 Si1 -79.9(3) . . . . ?
C25 Si2 C27 Ni1 63.8(2) . . . . ?
C25 Si2 C27 C28 -13.7(3) . . . . ?
C26 Si2 O1 Si1 162.8(2) . . . . ?
C26 Si2 C27 Ni1 -174.38(18) . . . . ?
C26 Si2 C27 C28 108.1(3) . . . . ?
C27 Si2 O1 Si1 40.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_5                   
;
PROBLEM: diffrn_measured_fraction_theta_full value Low  0.947 Why? 

RESPONSE: Crystals diffracted extremely weakly. Incomplete coverage of diffraction 
patterns and some data was rejected as poor during integration and scaling. 
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2405003'
loop_
_audit_author_name
_audit_author_address
'Celia Maya'
;University of Sevilla
Spain
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H46 Ni O4 P2'
_chemical_formula_sum            'C60 H46 Ni O4 P2'
_chemical_formula_weight         951.62
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9594(3)
_cell_length_b                   29.1507(7)
_cell_length_c                   13.3094(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.9410(10)
_cell_angle_gamma                90
_cell_volume                     4629.02(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0618 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.9345.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75363
_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         27.502
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9058
_reflns_number_total             10633
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.061
_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)+(0.0327P)²+3.5115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C30(H30), C29(H29), C28(H28),
 C27(H27), C26(H26), C17(H17), C16(H16), C15(H15), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.79202(2) 0.43219(2) 0.27787(2) 0.03023(7) Uani 1 1 d . . . . .
P1 P 0.69138(4) 0.40597(2) 0.15311(3) 0.02148(10) Uani 1 1 d . . . . .
P2 P 0.82995(4) 0.38518(2) 0.39559(3) 0.02114(10) Uani 1 1 d . . . . .
O1 O 0.55475(10) 0.40231(5) 0.14917(10) 0.0299(3) Uani 1 1 d . . . . .
O2 O 0.73064(11) 0.35343(4) 0.13343(10) 0.0278(3) Uani 1 1 d . . . . .
O3 O 0.83796(11) 0.33000(4) 0.37654(10) 0.0286(3) Uani 1 1 d . . . . .
O4 O 0.94634(11) 0.39582(5) 0.46578(10) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.49554(15) 0.38881(7) 0.23007(14) 0.0306(4) Uani 1 1 d . . . . .
C2 C 0.40531(19) 0.41567(11) 0.25192(18) 0.0534(7) Uani 1 1 d . . . . .
H2 H 0.387321 0.442577 0.213913 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3413(2) 0.40274(15) 0.3303(2) 0.0796(11) Uani 1 1 d . . . . .
H3 H 0.279865 0.421320 0.346745 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3655(2) 0.36354(14) 0.3842(2) 0.0755(11) Uani 1 1 d . . . . .
H4 H 0.320253 0.354795 0.436921 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4550(2) 0.33694(11) 0.36202(18) 0.0546(7) Uani 1 1 d . . . . .
H5 H 0.471566 0.309745 0.399447 0.065 Uiso 1 1 calc R U . . .
C6 C 0.52185(18) 0.34960(8) 0.28477(16) 0.0377(5) Uani 1 1 d . . . . .
H6 H 0.584663 0.331474 0.270019 0.045 Uiso 1 1 calc R U . . .
C13 C 0.70432(15) 0.43160(6) 0.02709(13) 0.0232(3) Uani 1 1 d . . . . .
C18 C 0.81424(15) 0.44725(6) 0.01253(14) 0.0257(4) Uani 1 1 d . . . . .
C25 C 0.89938(15) 0.45032(6) 0.09906(14) 0.0255(4) Uani 1 1 d . . . . .
C30 C 0.87184(15) 0.47708(6) 0.18395(14) 0.0259(4) Uani 1 1 d . . . . .
H30 H 0.806385 0.495628 0.180737 0.031 Uiso 1 1 calc R U . . .
C29 C 0.94328(16) 0.47544(7) 0.27218(15) 0.0307(4) Uani 1 1 d . . . . .
H29 H 0.922214 0.489586 0.332351 0.037 Uiso 1 1 calc R U . . .
C28 C 1.04749(16) 0.45230(7) 0.26987(15) 0.0340(4) Uani 1 1 d . . . . .
H28 H 1.097364 0.451881 0.328580 0.041 Uiso 1 1 calc R U . . .
C27 C 1.07729(16) 0.43068(7) 0.18494(16) 0.0334(4) Uani 1 1 d . . . . .
H27 H 1.149434 0.417171 0.183322 0.040 Uiso 1 1 calc R U . . .
C26 C 1.00087(16) 0.42836(7) 0.09934(15) 0.0303(4) Uani 1 1 d . . . . .
H26 H 1.019794 0.411541 0.041771 0.036 Uiso 1 1 calc R U . . .
C17 C 0.84455(17) 0.46081(7) -0.08246(15) 0.0324(4) Uani 1 1 d . . . . .
H17 H 0.919014 0.470621 -0.091194 0.039 Uiso 1 1 calc R U . . .
C16 C 0.76650(19) 0.45997(8) -0.16354(15) 0.0387(5) Uani 1 1 d . . . . .
H16 H 0.787170 0.468702 -0.228481 0.046 Uiso 1 1 calc R U . . .
C15 C 0.65799(18) 0.44635(7) -0.14980(15) 0.0351(4) Uani 1 1 d . . . . .
H15 H 0.604382 0.446799 -0.205878 0.042 Uiso 1 1 calc R U . . .
C14 C 0.62408(16) 0.43190(6) -0.05629(14) 0.0268(4) Uani 1 1 d . . . . .
C19 C 0.50267(16) 0.41876(6) -0.05811(14) 0.0269(4) Uani 1 1 d . . . . .
C20 C 0.46382(18) 0.38330(7) -0.12153(15) 0.0325(4) Uani 1 1 d . . . . .
H20 H 0.515648 0.365352 -0.155628 0.039 Uiso 1 1 calc R U . . .
C21 C 0.34987(19) 0.37401(7) -0.13524(16) 0.0395(5) Uani 1 1 d . . . . .
H21 H 0.324315 0.349747 -0.178614 0.047 Uiso 1 1 calc R U . . .
C22 C 0.27401(18) 0.39962(8) -0.08657(17) 0.0416(5) Uani 1 1 d . . . . .
H22 H 0.196134 0.393251 -0.096511 0.050 Uiso 1 1 calc R U . . .
C23 C 0.31126(17) 0.43476(7) -0.02297(17) 0.0367(5) Uani 1 1 d . . . . .
H23 H 0.259003 0.452412 0.011291 0.044 Uiso 1 1 calc R U . . .
C24 C 0.42504(17) 0.44424(7) -0.00920(15) 0.0307(4) Uani 1 1 d . . . . .
H24 H 0.450019 0.468520 0.034348 0.037 Uiso 1 1 calc R U . . .
C7 C 0.71043(17) 0.32782(6) 0.04548(14) 0.0300(4) Uani 1 1 d . . . . .
C8 C 0.6102(2) 0.30576(7) 0.02635(18) 0.0420(5) Uani 1 1 d . . . . .
H8 H 0.551093 0.309491 0.069832 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5968(3) 0.27770(9) -0.0584(2) 0.0615(8) Uani 1 1 d . . . . .
H9 H 0.527438 0.262535 -0.073667 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6832(3) 0.27179(10) -0.1202(2) 0.0727(10) Uani 1 1 d . . . . .
H10 H 0.673807 0.252241 -0.177222 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7834(3) 0.29425(11) -0.0991(2) 0.0703(9) Uani 1 1 d . . . . .
H11 H 0.842923 0.290269 -0.141995 0.084 Uiso 1 1 calc R U . . .
C12 C 0.7977(2) 0.32259(9) -0.01585(19) 0.0494(6) Uani 1 1 d . . . . .
H12 H 0.866659 0.338195 -0.001216 0.059 Uiso 1 1 calc R U . . .
C31 C 0.89305(16) 0.31029(7) 0.29930(14) 0.0284(4) Uani 1 1 d . . . . .
C32 C 0.98843(19) 0.32918(8) 0.26466(17) 0.0400(5) Uani 1 1 d . . . . .
H32 H 1.019225 0.356627 0.293351 0.048 Uiso 1 1 calc R U . . .
C33 C 1.0391(2) 0.30722(9) 0.1866(2) 0.0560(7) Uani 1 1 d . . . . .
H33 H 1.104032 0.320220 0.160732 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9960(3) 0.26699(9) 0.1466(2) 0.0624(8) Uani 1 1 d . . . . .
H34 H 1.031578 0.252157 0.093799 0.075 Uiso 1 1 calc R U . . .
C35 C 0.9012(2) 0.24817(9) 0.18300(19) 0.0537(7) Uani 1 1 d . . . . .
H35 H 0.871750 0.220246 0.155564 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8489(2) 0.26983(7) 0.25947(16) 0.0393(5) Uani 1 1 d . . . . .
H36 H 0.783203 0.257024 0.284403 0.047 Uiso 1 1 calc R U . . .
C37 C 0.72232(14) 0.38393(6) 0.48648(12) 0.0212(3) Uani 1 1 d . . . . .
C38 C 0.68680(15) 0.34720(6) 0.54558(13) 0.0235(3) Uani 1 1 d . . . . .
C39 C 0.59864(17) 0.35485(7) 0.60747(14) 0.0303(4) Uani 1 1 d . . . . .
H39 H 0.575414 0.330651 0.649065 0.036 Uiso 1 1 calc R U . . .
C40 C 0.54449(17) 0.39669(7) 0.60966(15) 0.0337(4) Uani 1 1 d . . . . .
H40 H 0.483128 0.400675 0.650508 0.040 Uiso 1 1 calc R U . . .
C41 C 0.57988(17) 0.43270(7) 0.55225(15) 0.0331(4) Uani 1 1 d . . . . .
H41 H 0.543135 0.461556 0.554015 0.040 Uiso 1 1 calc R U . . .
C42 C 0.66925(15) 0.42677(6) 0.49183(13) 0.0254(4) Uani 1 1 d . . . . .
C49 C 0.70811(16) 0.46814(7) 0.43616(15) 0.0302(4) Uani 1 1 d . . . . .
C50 C 0.65185(16) 0.48317(7) 0.34616(15) 0.0301(4) Uani 1 1 d . . . . .
H50 H 0.598851 0.463784 0.310712 0.036 Uiso 1 1 calc R U . . .
C51 C 0.67430(18) 0.52706(7) 0.30870(15) 0.0335(4) Uani 1 1 d . . . . .
H51 H 0.636068 0.537243 0.247830 0.040 Uiso 1 1 calc R U . . .
C52 C 0.7506(2) 0.55530(7) 0.35891(17) 0.0384(5) Uani 1 1 d . . . . .
H52 H 0.765068 0.584877 0.332773 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8072(2) 0.54073(7) 0.44846(17) 0.0390(5) Uani 1 1 d . . . . .
H53 H 0.860140 0.560337 0.483261 0.047 Uiso 1 1 calc R U . . .
C54 C 0.78599(18) 0.49782(7) 0.48628(16) 0.0351(4) Uani 1 1 d . . . . .
H54 H 0.824725 0.488134 0.547320 0.042 Uiso 1 1 calc R U . . .
C43 C 0.73437(15) 0.29967(6) 0.54956(14) 0.0267(4) Uani 1 1 d . . . . .
C44 C 0.80421(18) 0.28634(7) 0.63108(17) 0.0387(5) Uani 1 1 d . . . . .
H44 H 0.827541 0.308346 0.680837 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8411(2) 0.24124(8) 0.64176(19) 0.0460(6) Uani 1 1 d . . . . .
H45 H 0.889751 0.232825 0.698188 0.055 Uiso 1 1 calc R U . . .
C46 C 0.80777(19) 0.20899(7) 0.57152(18) 0.0418(5) Uani 1 1 d . . . . .
H46 H 0.832664 0.178153 0.578945 0.050 Uiso 1 1 calc R U . . .
C47 C 0.7380(2) 0.22162(7) 0.49013(18) 0.0419(5) Uani 1 1 d . . . . .
H47 H 0.714429 0.199358 0.441011 0.050 Uiso 1 1 calc R U . . .
C48 C 0.70142(18) 0.26657(7) 0.47893(16) 0.0349(4) Uani 1 1 d . . . . .
H48 H 0.653169 0.274784 0.422091 0.042 Uiso 1 1 calc R U . . .
C55 C 0.98151(16) 0.37366(7) 0.55488(15) 0.0323(4) Uani 1 1 d . . . . .
C56 C 0.9543(2) 0.39211(8) 0.64598(17) 0.0414(5) Uani 1 1 d . . . . .
H56 H 0.907635 0.418435 0.647469 0.050 Uiso 1 1 calc R U . . .
C57 C 0.9959(2) 0.37173(10) 0.73495(19) 0.0554(7) Uani 1 1 d . . . . .
H57 H 0.977753 0.384066 0.797849 0.066 Uiso 1 1 calc R U . . .
C58 C 1.0638(2) 0.33348(10) 0.7321(2) 0.0608(8) Uani 1 1 d . . . . .
H58 H 1.092036 0.319475 0.793164 0.073 Uiso 1 1 calc R U . . .
C59 C 1.0907(2) 0.31567(9) 0.6416(2) 0.0555(7) Uani 1 1 d . . . . .
H59 H 1.137754 0.289447 0.640416 0.067 Uiso 1 1 calc R U . . .
C60 C 1.04993(18) 0.33548(8) 0.55160(19) 0.0423(5) Uani 1 1 d . . . . .
H60 H 1.068651 0.323077 0.488920 0.051 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
Ni1 P1 2.1249(5) . ?
Ni1 P2 2.1073(5) . ?
Ni1 C30 2.0857(17) . ?
Ni1 C29 2.2107(19) . ?
Ni1 C50 2.4606(19) . ?
P1 O1 1.6347(13) . ?
P1 O2 1.6283(13) . ?
P1 C13 1.8524(18) . ?
P2 O3 1.6323(13) . ?
P2 O4 1.6516(13) . ?
P2 C37 1.8264(17) . ?
O1 C1 1.386(2) . ?
O2 C7 1.395(2) . ?
O3 C31 1.384(2) . ?
O4 C55 1.390(2) . ?
C1 C2 1.380(3) . ?
C1 C6 1.380(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 H6 0.9500 . ?
C13 C18 1.417(3) . ?
C13 C14 1.416(2) . ?
C18 C25 1.487(3) . ?
C18 C17 1.396(3) . ?
C25 C30 1.430(3) . ?
C25 C26 1.372(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.405(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.419(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.363(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.412(3) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.400(3) . ?
C14 C19 1.500(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C7 C8 1.369(3) . ?
C7 C12 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C31 C32 1.374(3) . ?
C31 C36 1.383(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(2) . ?
C37 C42 1.405(2) . ?
C38 C39 1.400(2) . ?
C38 C43 1.497(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(3) . ?
C42 C49 1.505(3) . ?
C49 C50 1.403(3) . ?
C49 C54 1.406(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.406(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.369(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(3) . ?
C54 H54 0.9500 . ?
C43 C44 1.379(3) . ?
C43 C48 1.385(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9500 . ?
C55 C56 1.386(3) . ?
C55 C60 1.384(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(3) . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 C29 126.82(5) . . ?
P1 Ni1 C50 98.18(5) . . ?
P2 Ni1 P1 115.37(2) . . ?
P2 Ni1 C29 105.16(5) . . ?
P2 Ni1 C50 103.61(5) . . ?
C30 Ni1 P1 90.88(5) . . ?
C30 Ni1 P2 140.32(5) . . ?
C30 Ni1 C29 38.03(7) . . ?
C30 Ni1 C50 101.18(7) . . ?
C29 Ni1 C50 104.36(7) . . ?
O1 P1 Ni1 124.04(5) . . ?
O1 P1 C13 98.21(7) . . ?
O2 P1 Ni1 108.05(5) . . ?
O2 P1 O1 103.43(7) . . ?
O2 P1 C13 101.00(7) . . ?
C13 P1 Ni1 118.97(6) . . ?
O3 P2 Ni1 122.50(5) . . ?
O3 P2 O4 102.52(7) . . ?
O3 P2 C37 97.74(7) . . ?
O4 P2 Ni1 115.37(5) . . ?
O4 P2 C37 103.53(7) . . ?
C37 P2 Ni1 112.33(6) . . ?
C1 O1 P1 123.82(12) . . ?
C7 O2 P1 127.08(12) . . ?
C31 O3 P2 124.10(12) . . ?
C55 O4 P2 126.10(12) . . ?
C2 C1 O1 116.8(2) . . ?
C6 C1 O1 122.35(18) . . ?
C6 C1 C2 120.8(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C18 C13 P1 112.93(13) . . ?
C14 C13 P1 128.14(14) . . ?
C14 C13 C18 118.41(16) . . ?
C13 C18 C25 120.39(16) . . ?
C17 C18 C13 121.06(17) . . ?
C17 C18 C25 118.54(17) . . ?
C30 C25 C18 117.54(16) . . ?
C26 C25 C18 122.18(17) . . ?
C26 C25 C30 120.28(17) . . ?
Ni1 C30 H30 88.5 . . ?
C25 C30 Ni1 105.73(12) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 Ni1 75.81(11) . . ?
C29 C30 C25 118.83(17) . . ?
C29 C30 H30 120.6 . . ?
Ni1 C29 H29 87.3 . . ?
C30 C29 Ni1 66.16(10) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.85(18) . . ?
C28 C29 Ni1 116.84(14) . . ?
C28 C29 H29 120.6 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.19(18) . . ?
C27 C28 H28 119.4 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 119.97(18) . . ?
C26 C27 H27 120.0 . . ?
C25 C26 C27 120.21(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.00(18) . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.58(18) . . ?
C15 C16 H16 120.2 . . ?
C16 C15 H15 118.8 . . ?
C16 C15 C14 122.43(19) . . ?
C14 C15 H15 118.8 . . ?
C13 C14 C19 127.87(16) . . ?
C15 C14 C13 118.44(17) . . ?
C15 C14 C19 113.68(16) . . ?
C20 C19 C14 118.76(18) . . ?
C24 C19 C14 122.31(17) . . ?
C24 C19 C20 118.40(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.91(19) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C8 C7 O2 120.42(19) . . ?
C8 C7 C12 121.9(2) . . ?
C12 C7 O2 117.50(19) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.4(2) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.9(3) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C32 C31 O3 122.11(18) . . ?
C32 C31 C36 121.12(19) . . ?
C36 C31 O3 116.75(18) . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(2) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.4(2) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 P2 129.59(13) . . ?
C42 C37 P2 110.93(13) . . ?
C42 C37 C38 119.46(16) . . ?
C37 C38 C43 126.41(15) . . ?
C39 C38 C37 118.35(16) . . ?
C39 C38 C43 115.24(16) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.73(18) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.80(18) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.11(18) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C49 122.09(16) . . ?
C41 C42 C37 120.48(17) . . ?
C41 C42 C49 117.40(17) . . ?
C50 C49 C42 121.62(17) . . ?
C50 C49 C54 118.43(18) . . ?
C54 C49 C42 118.44(17) . . ?
Ni1 C50 H50 84.6 . . ?
C49 C50 Ni1 80.08(11) . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.66(19) . . ?
C51 C50 Ni1 105.50(13) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.76(19) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.11(19) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.17(19) . . ?
C53 C54 H54 119.4 . . ?
C44 C43 C38 119.78(17) . . ?
C44 C43 C48 117.80(18) . . ?
C48 C43 C38 122.06(18) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(2) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.3(2) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 120.8(2) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C56 C55 O4 119.38(19) . . ?
C60 C55 O4 119.47(19) . . ?
C60 C55 C56 121.0(2) . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.3(2) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(2) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 118.7(2) . . ?
C55 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?

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 O1 C1 -40.40(17) . . . . ?
Ni1 P1 O2 C7 -161.01(14) . . . . ?
Ni1 P1 C13 C18 32.64(15) . . . . ?
Ni1 P1 C13 C14 -155.84(14) . . . . ?
Ni1 P2 O3 C31 44.92(16) . . . . ?
Ni1 P2 O4 C55 171.06(14) . . . . ?
Ni1 P2 C37 C38 148.52(15) . . . . ?
Ni1 P2 C37 C42 -29.63(14) . . . . ?
Ni1 C30 C29 C28 108.67(17) . . . . ?
Ni1 C29 C28 C27 74.2(2) . . . . ?
Ni1 C50 C51 C52 -87.1(2) . . . . ?
P1 O1 C1 C2 132.34(18) . . . . ?
P1 O1 C1 C6 -49.9(2) . . . . ?
P1 O2 C7 C8 -82.3(2) . . . . ?
P1 O2 C7 C12 103.0(2) . . . . ?
P1 C13 C18 C25 -11.4(2) . . . . ?
P1 C13 C18 C17 169.71(15) . . . . ?
P1 C13 C14 C15 -169.26(15) . . . . ?
P1 C13 C14 C19 11.4(3) . . . . ?
P2 O3 C31 C32 34.0(3) . . . . ?
P2 O3 C31 C36 -147.37(15) . . . . ?
P2 O4 C55 C56 -93.2(2) . . . . ?
P2 O4 C55 C60 91.5(2) . . . . ?
P2 C37 C38 C39 -177.62(14) . . . . ?
P2 C37 C38 C43 2.4(3) . . . . ?
P2 C37 C42 C41 176.23(15) . . . . ?
P2 C37 C42 C49 -5.8(2) . . . . ?
O1 P1 O2 C7 65.91(16) . . . . ?
O1 P1 C13 C18 169.21(13) . . . . ?
O1 P1 C13 C14 -19.26(18) . . . . ?
O1 C1 C2 C3 178.0(2) . . . . ?
O1 C1 C6 C5 -176.78(19) . . . . ?
O2 P1 O1 C1 82.67(16) . . . . ?
O2 P1 C13 C18 -85.30(14) . . . . ?
O2 P1 C13 C14 86.23(17) . . . . ?
O2 C7 C8 C9 -175.09(19) . . . . ?
O2 C7 C12 C11 174.6(2) . . . . ?
O3 P2 O4 C55 -53.35(17) . . . . ?
O3 P2 C37 C38 18.57(17) . . . . ?
O3 P2 C37 C42 -159.57(13) . . . . ?
O3 C31 C32 C33 180.0(2) . . . . ?
O3 C31 C36 C35 -179.1(2) . . . . ?
O4 P2 O3 C31 -86.52(15) . . . . ?
O4 P2 C37 C38 -86.36(17) . . . . ?
O4 P2 C37 C42 95.49(13) . . . . ?
O4 C55 C56 C57 -175.6(2) . . . . ?
O4 C55 C60 C59 175.6(2) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C13 P1 O1 C1 -173.87(16) . . . . ?
C13 P1 O2 C7 -35.40(17) . . . . ?
C13 C18 C25 C30 -55.6(2) . . . . ?
C13 C18 C25 C26 124.0(2) . . . . ?
C13 C18 C17 C16 1.3(3) . . . . ?
C13 C14 C19 C20 -120.8(2) . . . . ?
C13 C14 C19 C24 67.7(3) . . . . ?
C18 C13 C14 C15 1.9(3) . . . . ?
C18 C13 C14 C19 -177.50(17) . . . . ?
C18 C25 C30 Ni1 88.91(16) . . . . ?
C18 C25 C30 C29 171.11(16) . . . . ?
C18 C25 C26 C27 -177.33(17) . . . . ?
C18 C17 C16 C15 1.0(3) . . . . ?
C25 C18 C17 C16 -177.64(19) . . . . ?
C25 C30 C29 Ni1 -100.37(16) . . . . ?
C25 C30 C29 C28 8.3(3) . . . . ?
C30 C25 C26 C27 2.3(3) . . . . ?
C30 C29 C28 C27 -2.0(3) . . . . ?
C29 C28 C27 C26 -4.3(3) . . . . ?
C28 C27 C26 C25 4.2(3) . . . . ?
C26 C25 C30 Ni1 -90.70(18) . . . . ?
C26 C25 C30 C29 -8.5(3) . . . . ?
C17 C18 C25 C30 123.37(19) . . . . ?
C17 C18 C25 C26 -57.0(3) . . . . ?
C17 C16 C15 C14 -1.9(3) . . . . ?
C16 C15 C14 C13 0.4(3) . . . . ?
C16 C15 C14 C19 179.8(2) . . . . ?
C15 C14 C19 C20 59.8(2) . . . . ?
C15 C14 C19 C24 -111.7(2) . . . . ?
C14 C13 C18 C25 176.18(17) . . . . ?
C14 C13 C18 C17 -2.7(3) . . . . ?
C14 C19 C20 C21 -171.66(17) . . . . ?
C14 C19 C24 C23 171.49(17) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C19 -0.3(3) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C36 C31 C32 C33 1.4(3) . . . . ?
C37 P2 O3 C31 167.69(15) . . . . ?
C37 P2 O4 C55 47.92(17) . . . . ?
C37 C38 C39 C40 1.8(3) . . . . ?
C37 C38 C43 C44 103.9(2) . . . . ?
C37 C38 C43 C48 -83.1(2) . . . . ?
C37 C42 C49 C50 101.8(2) . . . . ?
C37 C42 C49 C54 -92.4(2) . . . . ?
C38 C37 C42 C41 -2.1(3) . . . . ?
C38 C37 C42 C49 175.83(16) . . . . ?
C38 C39 C40 C41 -2.3(3) . . . . ?
C38 C43 C44 C45 173.8(2) . . . . ?
C38 C43 C48 C47 -173.28(19) . . . . ?
C39 C38 C43 C44 -76.0(2) . . . . ?
C39 C38 C43 C48 97.0(2) . . . . ?
C39 C40 C41 C42 0.5(3) . . . . ?
C40 C41 C42 C37 1.7(3) . . . . ?
C40 C41 C42 C49 -176.34(19) . . . . ?
C41 C42 C49 C50 -80.2(2) . . . . ?
C41 C42 C49 C54 85.6(2) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
C42 C37 C38 C43 -179.54(17) . . . . ?
C42 C49 C50 Ni1 -92.02(17) . . . . ?
C42 C49 C50 C51 165.71(18) . . . . ?
C42 C49 C54 C53 -166.26(19) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C49 C54 C53 0.0(3) . . . . ?
C50 C51 C52 C53 -0.1(3) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
C54 C49 C50 Ni1 102.20(18) . . . . ?
C54 C49 C50 C51 -0.1(3) . . . . ?
C43 C38 C39 C40 -178.25(19) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C43 C48 C47 -0.2(3) . . . . ?
C44 C45 C46 C47 0.3(4) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C48 C43 C44 C45 0.5(3) . . . . ?
C55 C56 C57 C58 0.1(4) . . . . ?
C56 C55 C60 C59 0.3(3) . . . . ?
C56 C57 C58 C59 0.3(4) . . . . ?
C57 C58 C59 C60 -0.3(4) . . . . ?
C58 C59 C60 C55 0.0(4) . . . . ?
C60 C55 C56 C57 -0.4(3) . . . . ?

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2405004'
loop_
_audit_author_name
_audit_author_address
'Celia Maya'
;University of Sevilla
Spain
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

_vrf_PLAT213_6                   
;
PROBLEM: Atom C30A has ADP max/min Ratio ..... 4.2 prolat

RESPONSE: Some restraints were applied to atoms in the disordered chains. 
Atom 30A was still not ideally shaped, 
however, this does not indicate an incorrect atom-type assignment. 
 
;
_vrf_PLAT220_6                   
;

PROBLEM: NonSolvent Resd 1  C Ueq(max)/Ueq(min) Range 10.0 Ratio 

RESPONSE: Some restraints were applied to atoms in the disordered chains. 
Atom 30A was still not ideally shaped, 
however, this does not indicate an incorrect atom-type assignment. 
 
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H45 Ni O P Si2, 1[C4H10O]'
_chemical_formula_sum            'C36 H55 Ni O2 P Si2'
_chemical_formula_weight         665.66
_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 0.0013 0.0009 '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 0.3180 0.7278 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0532 0.0436 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.527(3)
_cell_length_b                   23.642(6)
_cell_length_c                   14.134(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.336(8)
_cell_angle_gamma                90
_cell_volume                     3871.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9383
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.11
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7285
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1160 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.9172.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            208312
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.499
_diffrn_reflns_theta_min         1.405
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6730
_reflns_number_total             7899
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.056
_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     377
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.052
_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)+(0.0461P)²+1.7341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0913
_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. Others
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(Si1A)=Sof(O1A)=Sof(Si2A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(Si1)=Sof(Si2)=Sof(O1)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F),
 C29B(H29D,H29E,H29F), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ni1 Ni 0.48975(2) 0.76263(2) 0.75656(2) 0.01602(7) Uani 1 1 d . . . . .
P1 P 0.57192(4) 0.68062(2) 0.77261(3) 0.01505(10) Uani 1 1 d . . . . .
Si1 Si 0.43928(7) 0.85394(8) 0.90512(10) 0.0317(4) Uani 0.872(6) 1 d . . P A 1
Si2 Si 0.23851(11) 0.80480(7) 0.73616(11) 0.0225(3) Uani 0.872(6) 1 d . . P A 1
O1 O 0.30171(18) 0.84960(11) 0.83028(19) 0.0268(5) Uani 0.872(6) 1 d . . P A 1
C1 C 0.60292(14) 0.65495(7) 0.66084(13) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.56288(14) 0.60362(7) 0.60702(13) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.58496(15) 0.59147(8) 0.51940(13) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.558041 0.556868 0.484229 0.023 Uiso 1 1 calc R U . . .
C4 C 0.64533(16) 0.62889(8) 0.48286(14) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.658385 0.620540 0.422391 0.026 Uiso 1 1 calc R U . . .
C5 C 0.68618(16) 0.67846(8) 0.53561(14) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.727921 0.704141 0.510915 0.026 Uiso 1 1 calc R U . . .
C6 C 0.66779(15) 0.69181(7) 0.62410(13) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.49853(15) 0.55869(7) 0.63841(13) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.55936(17) 0.51727(8) 0.71001(14) 0.0219(4) Uani 1 1 d . . . . .
C9 C 0.49807(19) 0.47680(8) 0.73998(14) 0.0265(4) Uani 1 1 d . . . . .
H9 H 0.538891 0.449117 0.789131 0.032 Uiso 1 1 calc R U . . .
C10 C 0.37875(19) 0.47610(8) 0.69954(15) 0.0279(4) Uani 1 1 d . . . . .
H10 H 0.337916 0.449137 0.722696 0.033 Uiso 1 1 calc R U . . .
C11 C 0.31938(18) 0.51502(8) 0.62506(15) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.237489 0.513553 0.595248 0.030 Uiso 1 1 calc R U . . .
C12 C 0.37761(16) 0.55644(8) 0.59288(14) 0.0196(4) Uani 1 1 d . . . . .
C13 C 0.68987(18) 0.51575(9) 0.75299(16) 0.0310(5) Uani 1 1 d . . . . .
H13A H 0.716831 0.504499 0.699105 0.046 Uiso 1 1 calc R U . . .
H13B H 0.717268 0.488397 0.809228 0.046 Uiso 1 1 calc R U . . .
H13C H 0.720072 0.553370 0.778495 0.046 Uiso 1 1 calc R U . . .
C14 C 0.30940(17) 0.59722(8) 0.50998(15) 0.0264(4) Uani 1 1 d . . . . .
H14A H 0.356966 0.630405 0.511670 0.040 Uiso 1 1 calc R U . . .
H14B H 0.240166 0.609119 0.521155 0.040 Uiso 1 1 calc R U . . .
H14C H 0.286713 0.578642 0.443211 0.040 Uiso 1 1 calc R U . . .
C15 C 0.72873(17) 0.74408(8) 0.67909(14) 0.0223(4) Uani 1 1 d . . . . .
C16 C 0.68167(18) 0.79792(8) 0.65011(15) 0.0262(4) Uani 1 1 d . . . . .
C17 C 0.7451(2) 0.84541(9) 0.70117(17) 0.0339(5) Uani 1 1 d . . . . .
H17 H 0.713561 0.882189 0.682550 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8524(2) 0.83927(10) 0.77776(17) 0.0364(5) Uani 1 1 d . . . . .
H18 H 0.893129 0.871640 0.813196 0.044 Uiso 1 1 calc R U . . .
C19 C 0.90099(19) 0.78635(10) 0.80329(16) 0.0338(5) Uani 1 1 d . . . . .
H19 H 0.975572 0.782582 0.855604 0.041 Uiso 1 1 calc R U . . .
C20 C 0.84171(17) 0.73820(9) 0.75304(15) 0.0270(4) Uani 1 1 d . . . . .
C21 C 0.5686(2) 0.80647(9) 0.56180(16) 0.0340(5) Uani 1 1 d . . . . .
H21A H 0.582951 0.814393 0.499629 0.051 Uiso 1 1 calc R U . . .
H21B H 0.527408 0.838414 0.576484 0.051 Uiso 1 1 calc R U . . .
H21C H 0.521590 0.772165 0.551767 0.051 Uiso 1 1 calc R U . . .
C22 C 0.90226(18) 0.68163(10) 0.77458(17) 0.0331(5) Uani 1 1 d . . . . .
H22A H 0.845761 0.651587 0.767247 0.050 Uiso 1 1 calc R U . . .
H22B H 0.960523 0.681372 0.844461 0.050 Uiso 1 1 calc R U . . .
H22C H 0.939774 0.675231 0.726003 0.050 Uiso 1 1 calc R U . . .
C23 C 0.48202(18) 0.62991(8) 0.80712(15) 0.0251(4) Uani 1 1 d . . . . .
H23A H 0.466537 0.644448 0.865579 0.038 Uiso 1 1 calc R U . . .
H23B H 0.522558 0.593633 0.825401 0.038 Uiso 1 1 calc R U . . .
H23C H 0.408907 0.624535 0.748809 0.038 Uiso 1 1 calc R U . . .
C24 C 0.70650(17) 0.66838(8) 0.88337(14) 0.0243(4) Uani 1 1 d . . . . .
H24A H 0.764535 0.696105 0.883090 0.036 Uiso 1 1 calc R U . . .
H24B H 0.734776 0.630122 0.879660 0.036 Uiso 1 1 calc R U . . .
H24C H 0.692025 0.672376 0.946480 0.036 Uiso 1 1 calc R U . . .
C25 C 0.35445(16) 0.73655(8) 0.63515(14) 0.0239(4) Uani 1 1 d . . . . .
H25A H 0.365894 0.733356 0.569797 0.029 Uiso 1 1 calc R U . . .
H25B H 0.307782 0.705494 0.646709 0.029 Uiso 1 1 calc R U . . .
C26 C 0.33407(16) 0.79136(9) 0.66432(14) 0.0252(4) Uani 1 1 d . . . . .
H26 H 0.335592 0.822304 0.616610 0.030 Uiso 1 1 calc R U . A 1
C27 C 0.2083(7) 0.7402(3) 0.7893(6) 0.045(2) Uani 0.872(6) 1 d . . P A 1
H27A H 0.280676 0.720087 0.825986 0.067 Uiso 0.872(6) 1 calc R U P A 1
H27B H 0.157244 0.716292 0.734006 0.067 Uiso 0.872(6) 1 calc R U P A 1
H27C H 0.170572 0.749247 0.836792 0.067 Uiso 0.872(6) 1 calc R U P A 1
C28 C 0.0998(3) 0.83800(19) 0.6524(3) 0.0338(8) Uani 0.872(6) 1 d . . P A 1
H28A H 0.054181 0.847432 0.693198 0.051 Uiso 0.872(6) 1 calc R U P A 1
H28B H 0.056505 0.811482 0.598061 0.051 Uiso 0.872(6) 1 calc R U P A 1
H28C H 0.115890 0.872556 0.621814 0.051 Uiso 0.872(6) 1 calc R U P A 1
C29A C 0.4701(3) 0.8044(3) 1.0151(2) 0.0747(17) Uani 0.872(6) 1 d . . P A 1
H29A H 0.552154 0.806461 1.059232 0.112 Uiso 0.872(6) 1 calc R U P A 1
H29B H 0.450973 0.765657 0.989356 0.112 Uiso 0.872(6) 1 calc R U P A 1
H29C H 0.423434 0.814898 1.054422 0.112 Uiso 0.872(6) 1 calc R U P A 1
C30A C 0.4620(3) 0.9276(2) 0.9539(4) 0.096(2) Uani 0.872(6) 1 d . . P A 1
H30A H 0.408210 0.935996 0.987464 0.144 Uiso 0.872(6) 1 calc R U P A 1
H30B H 0.448294 0.953831 0.896800 0.144 Uiso 0.872(6) 1 calc R U P A 1
H30C H 0.541451 0.931930 1.003317 0.144 Uiso 0.872(6) 1 calc R U P A 1
C31 C 0.53414(16) 0.83601(8) 0.83429(15) 0.0238(4) Uani 1 1 d . . . . .
H31 H 0.551660 0.868034 0.796252 0.029 Uiso 1 1 calc R U . A 1
C32 C 0.62164(15) 0.79514(8) 0.87278(14) 0.0195(4) Uani 1 1 d . . . . .
H32A H 0.635056 0.779828 0.941556 0.023 Uiso 1 1 calc R U . . .
H32B H 0.693550 0.802001 0.860947 0.023 Uiso 1 1 calc R U . . .
C30B C 0.4732(18) 0.9473(8) 0.8918(16) 0.036(5) Uiso 0.128(6) 1 d . . P A 2
H30D H 0.552707 0.955503 0.937746 0.054 Uiso 0.128(6) 1 calc R U P A 2
H30E H 0.419557 0.964217 0.919217 0.054 Uiso 0.128(6) 1 calc R U P A 2
H30F H 0.458987 0.963151 0.823998 0.054 Uiso 0.128(6) 1 calc R U P A 2
C29B C 0.4823(18) 0.8420(9) 1.0149(15) 0.032(5) Uiso 0.128(6) 1 d . . P A 2
H29D H 0.461537 0.801793 1.008588 0.048 Uiso 0.128(6) 1 calc R U P A 2
H29E H 0.436386 0.862211 1.046828 0.048 Uiso 0.128(6) 1 calc R U P A 2
H29F H 0.564526 0.846093 1.057459 0.048 Uiso 0.128(6) 1 calc R U P A 2
Si1A Si 0.4520(5) 0.8730(3) 0.8815(5) 0.0200(15) Uiso 0.128(6) 1 d . . P A 2
O1A O 0.3124(14) 0.8640(6) 0.8097(12) 0.016(4) Uiso 0.128(6) 1 d . . P A 2
Si2A Si 0.2513(9) 0.8148(4) 0.7221(7) 0.023(2) Uiso 0.128(6) 1 d . . P A 2
C28A C 0.113(2) 0.8494(11) 0.635(2) 0.018(6) Uiso 0.128(6) 1 d . . P A 2
H28D H 0.129326 0.888217 0.620358 0.027 Uiso 0.128(6) 1 calc R U P A 2
H28E H 0.057870 0.849965 0.669055 0.027 Uiso 0.128(6) 1 calc R U P A 2
H28F H 0.080710 0.827939 0.571333 0.027 Uiso 0.128(6) 1 calc R U P A 2
C27A C 0.215(3) 0.7355(15) 0.797(3) 0.004(6) Uiso 0.128(6) 1 d . . P A 2
H27D H 0.200040 0.703705 0.748911 0.006 Uiso 0.128(6) 1 calc R U P A 2
H27E H 0.147529 0.741907 0.814194 0.006 Uiso 0.128(6) 1 calc R U P A 2
H27F H 0.282197 0.726882 0.858931 0.006 Uiso 0.128(6) 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
Ni1 P1 2.1662(7) . ?
Ni1 C25 1.9967(18) . ?
Ni1 C26 2.0080(19) . ?
Ni1 C31 2.0154(19) . ?
Ni1 C32 1.9890(18) . ?
P1 C1 1.8657(18) . ?
P1 C23 1.833(2) . ?
P1 C24 1.8359(19) . ?
Si1 O1 1.647(2) . ?
Si1 C29A 1.866(4) . ?
Si1 C30A 1.855(4) . ?
Si1 C31 1.870(2) . ?
Si2 O1 1.649(2) . ?
Si2 C26 1.868(3) . ?
Si2 C27 1.804(8) . ?
Si2 C28 1.864(4) . ?
C1 C2 1.419(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.499(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 C15 1.504(2) . ?
C7 C8 1.406(3) . ?
C7 C12 1.404(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.513(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 C14 1.507(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(3) . ?
C15 C20 1.411(3) . ?
C16 C17 1.406(3) . ?
C16 C21 1.504(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C20 C22 1.510(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.412(3) . ?
C26 H26 1.0000 . ?
C26 Si2A 1.641(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.406(3) . ?
C31 Si1A 1.670(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30B Si1A 1.77(2) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C29B Si1A 1.92(2) . ?
Si1A O1A 1.669(17) . ?
O1A Si2A 1.658(19) . ?
Si2A C28A 1.89(3) . ?
Si2A C27A 2.28(4) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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
C25 Ni1 P1 91.61(6) . . ?
C25 Ni1 C26 41.29(8) . . ?
C25 Ni1 C31 134.63(8) . . ?
C26 Ni1 P1 132.56(6) . . ?
C26 Ni1 C31 93.52(8) . . ?
C31 Ni1 P1 133.76(6) . . ?
C32 Ni1 P1 92.68(5) . . ?
C32 Ni1 C25 175.20(8) . . ?
C32 Ni1 C26 134.63(8) . . ?
C32 Ni1 C31 41.12(7) . . ?
C1 P1 Ni1 116.48(6) . . ?
C23 P1 Ni1 107.32(7) . . ?
C23 P1 C1 111.04(8) . . ?
C23 P1 C24 97.35(10) . . ?
C24 P1 Ni1 118.44(6) . . ?
C24 P1 C1 104.57(8) . . ?
O1 Si1 C29A 109.30(17) . . ?
O1 Si1 C30A 105.81(13) . . ?
O1 Si1 C31 111.38(10) . . ?
C29A Si1 C31 109.32(14) . . ?
C30A Si1 C29A 109.0(2) . . ?
C30A Si1 C31 111.90(19) . . ?
O1 Si2 C26 109.73(12) . . ?
O1 Si2 C27 108.7(3) . . ?
O1 Si2 C28 106.73(15) . . ?
C27 Si2 C26 111.2(3) . . ?
C27 Si2 C28 109.2(3) . . ?
C28 Si2 C26 111.19(16) . . ?
Si1 O1 Si2 128.50(13) . . ?
C2 C1 P1 125.97(13) . . ?
C6 C1 P1 116.29(13) . . ?
C6 C1 C2 117.67(15) . . ?
C1 C2 C7 124.59(15) . . ?
C3 C2 C1 120.16(16) . . ?
C3 C2 C7 115.23(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.27(17) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.97(17) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.64(17) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C15 124.38(16) . . ?
C5 C6 C1 120.24(16) . . ?
C5 C6 C15 115.20(16) . . ?
C8 C7 C2 120.07(16) . . ?
C12 C7 C2 119.94(16) . . ?
C12 C7 C8 119.92(17) . . ?
C7 C8 C13 120.87(17) . . ?
C9 C8 C7 119.18(18) . . ?
C9 C8 C13 119.94(18) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.19(18) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.40(18) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.20(19) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C14 121.77(17) . . ?
C11 C12 C7 118.91(17) . . ?
C11 C12 C14 119.32(17) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 121.48(17) . . ?
C16 C15 C20 119.98(18) . . ?
C20 C15 C6 118.10(17) . . ?
C15 C16 C17 118.9(2) . . ?
C15 C16 C21 121.68(18) . . ?
C17 C16 C21 119.3(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C22 121.48(18) . . ?
C19 C20 C15 119.1(2) . . ?
C19 C20 C22 119.34(19) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Ni1 C25 H25A 116.7 . . ?
Ni1 C25 H25B 116.7 . . ?
H25A C25 H25B 113.7 . . ?
C26 C25 Ni1 69.78(10) . . ?
C26 C25 H25A 116.7 . . ?
C26 C25 H25B 116.7 . . ?
Ni1 C26 H26 115.0 . . ?
Si2 C26 Ni1 111.69(10) . . ?
Si2 C26 H26 115.0 . . ?
C25 C26 Ni1 68.92(11) . . ?
C25 C26 Si2 122.62(17) . . ?
C25 C26 H26 115.0 . . ?
C25 C26 Si2A 132.4(4) . . ?
Si2A C26 Ni1 115.6(4) . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29A H29A 109.5 . . ?
Si1 C29A H29B 109.5 . . ?
Si1 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
Si1 C30A H30A 109.5 . . ?
Si1 C30A H30B 109.5 . . ?
Si1 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
Ni1 C31 H31 115.5 . . ?
Si1 C31 Ni1 112.77(11) . . ?
Si1 C31 H31 115.5 . . ?
C32 C31 Ni1 68.43(10) . . ?
C32 C31 Si1 120.60(16) . . ?
C32 C31 H31 115.5 . . ?
C32 C31 Si1A 135.5(3) . . ?
Si1A C31 Ni1 125.7(3) . . ?
Ni1 C32 H32A 116.6 . . ?
Ni1 C32 H32B 116.6 . . ?
C31 C32 Ni1 70.45(10) . . ?
C31 C32 H32A 116.6 . . ?
C31 C32 H32B 116.6 . . ?
H32A C32 H32B 113.6 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
Si1A C30B H30D 109.5 . . ?
Si1A C30B H30E 109.5 . . ?
Si1A C30B H30F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
Si1A C29B H29D 109.5 . . ?
Si1A C29B H29E 109.5 . . ?
Si1A C29B H29F 109.5 . . ?
C31 Si1A C30B 117.1(8) . . ?
C31 Si1A C29B 105.7(7) . . ?
C30B Si1A C29B 109.3(9) . . ?
O1A Si1A C31 110.7(6) . . ?
O1A Si1A C30B 105.4(9) . . ?
O1A Si1A C29B 108.6(8) . . ?
Si2A O1A Si1A 128.5(11) . . ?
C26 Si2A O1A 114.2(7) . . ?
C26 Si2A C28A 114.8(10) . . ?
C26 Si2A C27A 103.1(10) . . ?
O1A Si2A C28A 103.3(12) . . ?
O1A Si2A C27A 110.4(10) . . ?
C28A Si2A C27A 111.3(13) . . ?
Si2A C28A H28D 109.5 . . ?
Si2A C28A H28E 109.5 . . ?
Si2A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
Si2A C27A H27D 109.5 . . ?
Si2A C27A H27E 109.5 . . ?
Si2A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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 C2 -122.61(14) . . . . ?
Ni1 P1 C1 C6 54.13(14) . . . . ?
Ni1 C25 C26 Si2 -102.91(14) . . . . ?
Ni1 C25 C26 Si2A -106.0(5) . . . . ?
Ni1 C26 Si2A O1A 54.0(8) . . . . ?
Ni1 C26 Si2A C28A 173.1(9) . . . . ?
Ni1 C26 Si2A C27A -65.7(10) . . . . ?
Ni1 C31 Si1A C30B -151.1(8) . . . . ?
Ni1 C31 Si1A C29B 87.0(7) . . . . ?
Ni1 C31 Si1A O1A -30.3(7) . . . . ?
P1 C1 C2 C3 174.97(13) . . . . ?
P1 C1 C2 C7 -6.6(2) . . . . ?
P1 C1 C6 C5 -174.25(14) . . . . ?
P1 C1 C6 C15 10.9(2) . . . . ?
Si1 C31 C32 Ni1 104.47(14) . . . . ?
O1 Si1 C31 Ni1 -50.22(16) . . . . ?
O1 Si1 C31 C32 -127.81(17) . . . . ?
O1 Si2 C26 Ni1 56.61(15) . . . . ?
O1 Si2 C26 C25 134.79(17) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C7 C8 -85.2(2) . . . . ?
C1 C2 C7 C12 97.6(2) . . . . ?
C1 C6 C15 C16 -101.1(2) . . . . ?
C1 C6 C15 C20 86.5(2) . . . . ?
C2 C1 C6 C5 2.8(2) . . . . ?
C2 C1 C6 C15 -172.12(17) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C2 C7 C8 C9 178.44(16) . . . . ?
C2 C7 C8 C13 -2.6(3) . . . . ?
C2 C7 C12 C11 -178.52(16) . . . . ?
C2 C7 C12 C14 1.9(3) . . . . ?
C3 C2 C7 C8 93.3(2) . . . . ?
C3 C2 C7 C12 -83.8(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 C15 173.52(18) . . . . ?
C5 C6 C15 C16 83.8(2) . . . . ?
C5 C6 C15 C20 -88.6(2) . . . . ?
C6 C1 C2 C3 -1.7(2) . . . . ?
C6 C1 C2 C7 176.75(16) . . . . ?
C6 C15 C16 C17 -176.99(18) . . . . ?
C6 C15 C16 C21 -0.7(3) . . . . ?
C6 C15 C20 C19 178.48(17) . . . . ?
C6 C15 C20 C22 2.0(3) . . . . ?
C7 C2 C3 C4 -178.93(17) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C7 C12 C11 4.3(3) . . . . ?
C8 C7 C12 C14 -175.25(17) . . . . ?
C8 C9 C10 C11 2.5(3) . . . . ?
C9 C10 C11 C12 -2.6(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C10 C11 C12 C14 178.77(18) . . . . ?
C12 C7 C8 C9 -4.4(3) . . . . ?
C12 C7 C8 C13 174.51(17) . . . . ?
C13 C8 C9 C10 -177.96(18) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C15 C20 C19 6.0(3) . . . . ?
C16 C15 C20 C22 -170.47(18) . . . . ?
C16 C17 C18 C19 2.2(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C15 -3.1(3) . . . . ?
C18 C19 C20 C22 173.4(2) . . . . ?
C20 C15 C16 C17 -4.7(3) . . . . ?
C20 C15 C16 C21 171.51(19) . . . . ?
C21 C16 C17 C18 -175.67(19) . . . . ?
C23 P1 C1 C2 0.63(18) . . . . ?
C23 P1 C1 C6 177.36(13) . . . . ?
C24 P1 C1 C2 104.61(16) . . . . ?
C24 P1 C1 C6 -78.66(15) . . . . ?
C25 C26 Si2A O1A 138.2(6) . . . . ?
C25 C26 Si2A C28A -102.8(10) . . . . ?
C25 C26 Si2A C27A 18.4(11) . . . . ?
C26 Si2 O1 Si1 -38.0(2) . . . . ?
C27 Si2 O1 Si1 83.8(4) . . . . ?
C27 Si2 C26 Ni1 -63.6(3) . . . . ?
C27 Si2 C26 C25 14.5(3) . . . . ?
C28 Si2 O1 Si1 -158.6(2) . . . . ?
C28 Si2 C26 Ni1 174.46(16) . . . . ?
C28 Si2 C26 C25 -107.4(2) . . . . ?
C29A Si1 O1 Si2 -85.8(3) . . . . ?
C29A Si1 C31 Ni1 70.68(19) . . . . ?
C29A Si1 C31 C32 -6.9(2) . . . . ?
C30A Si1 O1 Si2 156.9(3) . . . . ?
C30A Si1 C31 Ni1 -168.43(18) . . . . ?
C30A Si1 C31 C32 114.0(2) . . . . ?
C31 Si1 O1 Si2 35.1(3) . . . . ?
C31 Si1A O1A Si2A 15.5(12) . . . . ?
C32 C31 Si1A C30B 114.0(8) . . . . ?
C32 C31 Si1A C29B -7.9(8) . . . . ?
C32 C31 Si1A O1A -125.3(5) . . . . ?
C30B Si1A O1A Si2A 143.0(11) . . . . ?
C29B Si1A O1A Si2A -100.1(12) . . . . ?
Si1A C31 C32 Ni1 119.6(4) . . . . ?
Si1A O1A Si2A C26 -29.2(13) . . . . ?
Si1A O1A Si2A C28A -154.5(11) . . . . ?
Si1A O1A Si2A C27A 86.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.717 0.000 0.500 535.7 103.8 '2 ether'
2 -0.983 0.500 0.000 535.7 103.8 '2 ether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
