#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:53:35 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716199
loop_
_publ_author_name
'Park, Sanha'
'Seo, Mi Sook'
'Kim, Mingi'
'Lee, Kang Mun'
'Graham, Peter M.'
'Lee, Yunho'
_publ_section_title
;
 Reactivity of low-valent nickel carbonyl species supported by acridane
 based PNP ligands towards iodoalkanes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10120
_journal_page_last               10125
_journal_paper_doi               10.1039/d4dt01022a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H48 N Ni O P2, C16 H32 Na O8'
_chemical_formula_sum            'C56 H80 N Na Ni O9 P2'
_chemical_formula_weight         1054.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.543(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1142(9)
_cell_length_b                   20.8043(10)
_cell_length_c                   20.6341(11)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.48
_cell_volume                     6872.4(6)
_computing_cell_refinement       'Bruker APEX5'
_computing_data_collection       'Bruker APEX5'
_computing_data_reduction        'Bruker APEX5'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77600
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_min         2.439
_diffrn_source                   'IuS 3.0 Microfocus'
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         13509
_refine_ls_number_restraints     1750
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0762
_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)+(0.0870P)²+2.2119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7496
_reflns_number_total             13509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01022a2.cif
_cod_data_source_block           PSH133_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716197--7716200.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716199
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.979
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'
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 0.19428(3) 0.38657(2) 0.40170(2) 0.04024(17) Uani 1 1 d . . . . .
P2 P 0.05797(7) 0.38598(5) 0.38916(5) 0.0407(3) Uani 1 1 d . . . . .
C3 C -0.0037(3) 0.4224(2) 0.3177(2) 0.0532(12) Uani 1 1 d . . . . .
H3 H -0.062279 0.405957 0.315337 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0313(4) 0.4047(2) 0.2552(3) 0.0690(15) Uani 1 1 d . . . . .
H4A H -0.003224 0.424049 0.218100 0.103 Uiso 1 1 calc R U . . .
H4B H 0.031201 0.357873 0.250319 0.103 Uiso 1 1 calc R U . . .
H4C H 0.088648 0.420813 0.256668 0.103 Uiso 1 1 calc R U . . .
C5 C -0.0052(4) 0.4959(2) 0.3258(3) 0.0855(19) Uani 1 1 d . . . . .
H5A H -0.037291 0.515235 0.287554 0.128 Uiso 1 1 calc R U . . .
H5B H 0.052083 0.512480 0.330135 0.128 Uiso 1 1 calc R U . . .
H5C H -0.031356 0.506766 0.365031 0.128 Uiso 1 1 calc R U . . .
C6 C -0.0066(3) 0.4038(2) 0.4565(3) 0.0593(13) Uani 1 1 d . . . . .
H6 H 0.003899 0.449853 0.468735 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0267(3) 0.3638(3) 0.5160(3) 0.0703(15) Uani 1 1 d . . . . .
H7A H 0.006013 0.381587 0.555126 0.105 Uiso 1 1 calc R U . . .
H7B H 0.087938 0.364858 0.521300 0.105 Uiso 1 1 calc R U . . .
H7C H 0.007630 0.319252 0.509843 0.105 Uiso 1 1 calc R U . . .
C8 C -0.1008(3) 0.3961(3) 0.4427(3) 0.0780(16) Uani 1 1 d . . . . .
H8A H -0.126919 0.407569 0.481727 0.117 Uiso 1 1 calc R U . . .
H8B H -0.114127 0.351329 0.430891 0.117 Uiso 1 1 calc R U . . .
H8C H -0.121983 0.424349 0.406573 0.117 Uiso 1 1 calc R U . . .
C9 C 0.0403(2) 0.29932(17) 0.37932(18) 0.0360(9) Uani 1 1 d . . . . .
C10 C -0.0325(3) 0.26838(19) 0.35408(19) 0.0399(9) Uani 1 1 d . . . . .
H10 H -0.076389 0.293002 0.331652 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0433(3) 0.20221(18) 0.36055(19) 0.0406(10) Uani 1 1 d . . . . .
C12 C 0.0200(3) 0.16861(18) 0.39753(18) 0.0401(10) Uani 1 1 d . . . . .
H12 H 0.011768 0.124197 0.405434 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0948(3) 0.19687(16) 0.42355(18) 0.0361(9) Uani 1 1 d . . . . .
C14 C 0.1072(2) 0.26268(17) 0.41077(17) 0.0343(9) Uani 1 1 d . . . . .
C15 C -0.1208(3) 0.1682(2) 0.3292(2) 0.0541(12) Uani 1 1 d . . . . .
H15A H -0.133602 0.131794 0.356399 0.081 Uiso 1 1 calc R U . . .
H15B H -0.110908 0.152649 0.285872 0.081 Uiso 1 1 calc R U . . .
H15C H -0.167889 0.198301 0.324870 0.081 Uiso 1 1 calc R U . . .
P16 P 0.28760(7) 0.39332(5) 0.48706(6) 0.0476(3) Uani 1 1 d . . . . .
C17 C 0.2971(3) 0.4468(2) 0.5592(2) 0.0592(13) Uani 1 1 d . . . . .
H17 H 0.347425 0.434358 0.589527 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2197(4) 0.4420(3) 0.5945(3) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.224259 0.472264 0.631108 0.135 Uiso 1 1 calc R U . . .
H18B H 0.214712 0.398115 0.610990 0.135 Uiso 1 1 calc R U . . .
H18C H 0.170188 0.452351 0.564231 0.135 Uiso 1 1 calc R U . . .
C19 C 0.3061(4) 0.5172(2) 0.5371(3) 0.0721(16) Uani 1 1 d . . . . .
H19A H 0.304507 0.545903 0.574618 0.108 Uiso 1 1 calc R U . . .
H19B H 0.260140 0.527819 0.503605 0.108 Uiso 1 1 calc R U . . .
H19C H 0.359478 0.522454 0.519201 0.108 Uiso 1 1 calc R U . . .
C20 C 0.3940(7) 0.3993(6) 0.4593(6) 0.066(3) Uani 0.683(12) 1 d D U P A 1
H20 H 0.395428 0.439363 0.432751 0.079 Uiso 0.683(12) 1 calc R U P A 1
C21 C 0.4656(5) 0.4032(4) 0.5144(4) 0.081(3) Uani 0.683(12) 1 d D U P A 1
H21A H 0.518736 0.406725 0.495802 0.122 Uiso 0.683(12) 1 calc R U P A 1
H21B H 0.465982 0.364381 0.541280 0.122 Uiso 0.683(12) 1 calc R U P A 1
H21C H 0.457971 0.441053 0.541333 0.122 Uiso 0.683(12) 1 calc R U P A 1
C22 C 0.4051(15) 0.3436(7) 0.4153(11) 0.080(4) Uani 0.683(12) 1 d . U P A 1
H22A H 0.459854 0.346502 0.399133 0.120 Uiso 0.683(12) 1 calc R U P A 1
H22B H 0.361137 0.344484 0.378311 0.120 Uiso 0.683(12) 1 calc R U P A 1
H22C H 0.401502 0.303378 0.439494 0.120 Uiso 0.683(12) 1 calc R U P A 1
C20B C 0.4025(17) 0.3813(10) 0.4727(13) 0.060(7) Uani 0.317(12) 1 d D U P A 2
H20B H 0.435977 0.369914 0.514952 0.072 Uiso 0.317(12) 1 calc R U P A 2
C21B C 0.4405(11) 0.4413(8) 0.4439(10) 0.076(6) Uani 0.317(12) 1 d D U P A 2
H21D H 0.500856 0.435349 0.444217 0.114 Uiso 0.317(12) 1 calc R U P A 2
H21E H 0.429926 0.479023 0.470273 0.114 Uiso 0.317(12) 1 calc R U P A 2
H21F H 0.414898 0.447799 0.399020 0.114 Uiso 0.317(12) 1 calc R U P A 2
C22B C 0.410(3) 0.3240(16) 0.420(2) 0.071(9) Uani 0.317(12) 1 d . U P A 2
H22D H 0.468519 0.320020 0.411681 0.106 Uiso 0.317(12) 1 calc R U P A 2
H22E H 0.375013 0.333934 0.379800 0.106 Uiso 0.317(12) 1 calc R U P A 2
H22F H 0.391885 0.283458 0.438343 0.106 Uiso 0.317(12) 1 calc R U P A 2
C23 C 0.2819(3) 0.31305(19) 0.5227(2) 0.0425(10) Uani 1 1 d . . . . .
C24 C 0.3259(3) 0.2917(2) 0.5805(2) 0.0487(11) Uani 1 1 d . . . . .
H24 H 0.364270 0.320060 0.604344 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3158(3) 0.2308(2) 0.6043(2) 0.0532(12) Uani 1 1 d . . . . .
C26 C 0.2605(3) 0.18965(19) 0.5674(2) 0.0456(11) Uani 1 1 d . . . . .
H26 H 0.253357 0.147330 0.583158 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2157(3) 0.20768(17) 0.50900(19) 0.0377(9) Uani 1 1 d . . . . .
C28 C 0.2259(2) 0.27065(17) 0.48597(19) 0.0360(9) Uani 1 1 d . . . . .
C29 C 0.3635(4) 0.2084(3) 0.6670(2) 0.0737(16) Uani 1 1 d . . . . .
H29A H 0.325568 0.185803 0.693173 0.111 Uiso 1 1 calc R U . . .
H29B H 0.387751 0.245595 0.691412 0.111 Uiso 1 1 calc R U . . .
H29C H 0.408209 0.179215 0.657400 0.111 Uiso 1 1 calc R U . . .
N30 N 0.18066(19) 0.29427(14) 0.43041(15) 0.0346(7) Uani 1 1 d . . . . .
C31 C 0.1653(3) 0.15977(17) 0.46346(19) 0.0402(10) Uani 1 1 d . . . . .
C32 C 0.1170(10) 0.1095(5) 0.5060(7) 0.036(3) Uani 0.54(3) 1 d G U P B 1
C33 C 0.0614(10) 0.1334(5) 0.5468(8) 0.052(4) Uani 0.54(3) 1 d G U P B 1
H33 H 0.048087 0.177877 0.546192 0.063 Uiso 0.54(3) 1 calc R U P B 1
C34 C 0.0251(10) 0.0921(7) 0.5885(7) 0.052(3) Uani 0.54(3) 1 d G U P B 1
H34 H -0.012956 0.108460 0.616383 0.063 Uiso 0.54(3) 1 calc R U P B 1
C35 C 0.0445(10) 0.0270(6) 0.5894(6) 0.045(3) Uani 0.54(3) 1 d G U P B 1
H35 H 0.019739 -0.001158 0.617921 0.054 Uiso 0.54(3) 1 calc R U P B 1
C36 C 0.1002(10) 0.0031(5) 0.5486(6) 0.042(3) Uani 0.54(3) 1 d G U P B 1
H36 H 0.113478 -0.041360 0.549268 0.050 Uiso 0.54(3) 1 calc R U P B 1
C37 C 0.1365(10) 0.0444(6) 0.5069(6) 0.040(3) Uani 0.54(3) 1 d G U P B 1
H37 H 0.174522 0.028056 0.479076 0.048 Uiso 0.54(3) 1 calc R U P B 1
C38 C 0.2325(9) 0.1301(7) 0.4185(6) 0.042(3) Uani 0.54(3) 1 d G U P B 1
C39 C 0.3177(9) 0.1424(7) 0.4289(7) 0.055(3) Uani 0.54(3) 1 d G U P B 1
H39 H 0.339269 0.171016 0.462582 0.066 Uiso 0.54(3) 1 calc R U P B 1
C40 C 0.3715(9) 0.1130(7) 0.3899(7) 0.061(3) Uani 0.54(3) 1 d G U P B 1
H40 H 0.429748 0.121406 0.396941 0.074 Uiso 0.54(3) 1 calc R U P B 1
C41 C 0.3400(11) 0.0712(6) 0.3406(5) 0.049(3) Uani 0.54(3) 1 d G U P B 1
H41 H 0.376699 0.051034 0.313913 0.058 Uiso 0.54(3) 1 calc R U P B 1
C42 C 0.2547(12) 0.0588(5) 0.3302(5) 0.041(3) Uani 0.54(3) 1 d G U P B 1
H42 H 0.233169 0.030272 0.296524 0.049 Uiso 0.54(3) 1 calc R U P B 1
C43 C 0.2010(10) 0.0883(6) 0.3692(6) 0.040(3) Uani 0.54(3) 1 d G U P B 1
H43 H 0.142688 0.079881 0.362165 0.048 Uiso 0.54(3) 1 calc R U P B 1
C32B C 0.1373(11) 0.1076(6) 0.5069(8) 0.032(3) Uani 0.46(3) 1 d G U P B 2
C33B C 0.0785(10) 0.1259(5) 0.5477(8) 0.031(3) Uani 0.46(3) 1 d G U P B 2
H33B H 0.060792 0.169430 0.548585 0.037 Uiso 0.46(3) 1 calc R U P B 2
C34B C 0.0455(10) 0.0806(7) 0.5871(7) 0.042(3) Uani 0.46(3) 1 d G U P B 2
H34B H 0.005363 0.093107 0.614992 0.050 Uiso 0.46(3) 1 calc R U P B 2
C35B C 0.0714(12) 0.0169(6) 0.5858(7) 0.046(4) Uani 0.46(3) 1 d G U P B 2
H35B H 0.048901 -0.014093 0.612778 0.056 Uiso 0.46(3) 1 calc R U P B 2
C36B C 0.1302(13) -0.0015(5) 0.5451(7) 0.048(3) Uani 0.46(3) 1 d G U P B 2
H36B H 0.147870 -0.044972 0.544157 0.058 Uiso 0.46(3) 1 calc R U P B 2
C37B C 0.1631(12) 0.0439(7) 0.5056(7) 0.043(3) Uani 0.46(3) 1 d G U P B 2
H37B H 0.203301 0.031350 0.477749 0.051 Uiso 0.46(3) 1 calc R U P B 2
C38B C 0.2133(10) 0.1265(8) 0.4147(7) 0.033(3) Uani 0.46(3) 1 d G U P B 2
C39B C 0.1749(10) 0.0858(7) 0.3670(7) 0.036(3) Uani 0.46(3) 1 d G U P B 2
H39B H 0.115945 0.080347 0.362670 0.044 Uiso 0.46(3) 1 calc R U P B 2
C40B C 0.2226(12) 0.0530(6) 0.3257(6) 0.038(3) Uani 0.46(3) 1 d G U P B 2
H40B H 0.196265 0.025220 0.293086 0.046 Uiso 0.46(3) 1 calc R U P B 2
C41B C 0.3088(12) 0.0610(6) 0.3321(6) 0.040(3) Uani 0.46(3) 1 d G U P B 2
H41B H 0.341361 0.038627 0.303830 0.048 Uiso 0.46(3) 1 calc R U P B 2
C42B C 0.3472(10) 0.1017(7) 0.3798(7) 0.050(3) Uani 0.46(3) 1 d G U P B 2
H42B H 0.406138 0.107160 0.384159 0.060 Uiso 0.46(3) 1 calc R U P B 2
C43B C 0.2995(10) 0.1345(7) 0.4211(7) 0.039(3) Uani 0.46(3) 1 d G U P B 2
H43B H 0.325819 0.162287 0.453745 0.046 Uiso 0.46(3) 1 calc R U P B 2
C44 C 0.2348(3) 0.4146(2) 0.3331(2) 0.0520(12) Uani 1 1 d . . . . .
O45 O 0.2607(3) 0.44043(19) 0.28908(19) 0.0822(12) Uani 1 1 d . . . . .
Na50 Na 0.70695(13) 0.25865(8) 0.60879(9) 0.0588(5) Uani 1 1 d . . . . .
O51 O 0.7614(4) 0.1522(3) 0.6073(4) 0.0773(16) Uani 0.721(5) 1 d . U P C 1
C52 C 0.7022(6) 0.1081(5) 0.6226(6) 0.084(2) Uani 0.721(5) 1 d . U P C 1
H52A H 0.693351 0.113356 0.668962 0.100 Uiso 0.721(5) 1 calc R U P C 1
H52B H 0.723684 0.064122 0.616964 0.100 Uiso 0.721(5) 1 calc R U P C 1
C53 C 0.6198(6) 0.1154(4) 0.5810(5) 0.0794(18) Uani 0.721(5) 1 d . U P C 1
H53A H 0.627313 0.107433 0.534770 0.095 Uiso 0.721(5) 1 calc R U P C 1
H53B H 0.579677 0.083315 0.594397 0.095 Uiso 0.721(5) 1 calc R U P C 1
O54 O 0.5878(4) 0.1775(3) 0.5877(3) 0.0754(15) Uani 0.721(5) 1 d . U P C 1
C55 C 0.5322(7) 0.1987(6) 0.5370(5) 0.085(2) Uani 0.721(5) 1 d . U P C 1
H55A H 0.500859 0.235731 0.551928 0.102 Uiso 0.721(5) 1 calc R U P C 1
H55B H 0.491615 0.164018 0.524085 0.102 Uiso 0.721(5) 1 calc R U P C 1
C56 C 0.5734(6) 0.2185(4) 0.4788(4) 0.0749(17) Uani 0.721(5) 1 d . U P C 1
H56A H 0.606853 0.182618 0.463849 0.090 Uiso 0.721(5) 1 calc R U P C 1
H56B H 0.531025 0.231250 0.442537 0.090 Uiso 0.721(5) 1 calc R U P C 1
O57 O 0.6256(4) 0.2713(3) 0.4991(4) 0.0722(15) Uani 0.721(5) 1 d . U P C 1
C58 C 0.6777(7) 0.2902(5) 0.4536(5) 0.0786(19) Uani 0.721(5) 1 d . U P C 1
H58A H 0.697893 0.334398 0.463801 0.094 Uiso 0.721(5) 1 calc R U P C 1
H58B H 0.645612 0.290788 0.409746 0.094 Uiso 0.721(5) 1 calc R U P C 1
C59 C 0.7513(6) 0.2462(5) 0.4528(4) 0.0783(18) Uani 0.721(5) 1 d . U P C 1
H59A H 0.732384 0.202141 0.440260 0.094 Uiso 0.721(5) 1 calc R U P C 1
H59B H 0.788538 0.261608 0.421176 0.094 Uiso 0.721(5) 1 calc R U P C 1
O60 O 0.7949(5) 0.2464(4) 0.5186(4) 0.0757(17) Uani 0.721(5) 1 d . U P C 1
C61 C 0.8478(6) 0.1950(5) 0.5287(6) 0.0846(19) Uani 0.721(5) 1 d . U P C 1
H61A H 0.894516 0.206474 0.562052 0.102 Uiso 0.721(5) 1 calc R U P C 1
H61B H 0.871595 0.185031 0.487662 0.102 Uiso 0.721(5) 1 calc R U P C 1
C62 C 0.8033(6) 0.1351(5) 0.5513(5) 0.0839(19) Uani 0.721(5) 1 d . U P C 1
H62A H 0.762168 0.119164 0.515576 0.101 Uiso 0.721(5) 1 calc R U P C 1
H62B H 0.844527 0.100506 0.563111 0.101 Uiso 0.721(5) 1 calc R U P C 1
O63 O 0.5915(4) 0.3363(3) 0.6401(3) 0.0851(16) Uani 0.644(4) 1 d D U P C 1
C64 C 0.5852(7) 0.3353(5) 0.7077(5) 0.089(2) Uani 0.644(4) 1 d D U P C 1
H64A H 0.529204 0.350114 0.716714 0.107 Uiso 0.644(4) 1 calc R U P C 1
H64B H 0.627914 0.363599 0.731250 0.107 Uiso 0.644(4) 1 calc R U P C 1
C65 C 0.5989(8) 0.2679(6) 0.7281(7) 0.080(2) Uani 0.644(4) 1 d D U P C 1
H65A H 0.590708 0.264181 0.774788 0.096 Uiso 0.644(4) 1 calc R U P C 1
H65B H 0.555980 0.240814 0.703048 0.096 Uiso 0.644(4) 1 calc R U P C 1
O66 O 0.6780(4) 0.2435(3) 0.7195(3) 0.0643(13) Uani 0.644(4) 1 d D U P C 1
C67 C 0.7460(6) 0.2596(5) 0.7699(5) 0.0772(19) Uani 0.644(4) 1 d D U P C 1
H67A H 0.743223 0.305424 0.782282 0.093 Uiso 0.644(4) 1 calc R U P C 1
H67B H 0.742742 0.232886 0.809303 0.093 Uiso 0.644(4) 1 calc R U P C 1
C68 C 0.8208(9) 0.2467(6) 0.7422(7) 0.093(2) Uani 0.644(4) 1 d D U P C 1
H68A H 0.824060 0.199602 0.735815 0.111 Uiso 0.644(4) 1 calc R U P C 1
H68B H 0.868087 0.258634 0.774959 0.111 Uiso 0.644(4) 1 calc R U P C 1
O69 O 0.8345(5) 0.2772(4) 0.6811(4) 0.0911(17) Uani 0.644(4) 1 d D U P C 1
C70 C 0.8552(8) 0.3435(5) 0.6853(6) 0.101(2) Uani 0.644(4) 1 d D U P C 1
H70A H 0.916532 0.348707 0.694231 0.121 Uiso 0.644(4) 1 calc R U P C 1
H70B H 0.829204 0.363620 0.721529 0.121 Uiso 0.644(4) 1 calc R U P C 1
C71 C 0.8230(8) 0.3771(6) 0.6197(5) 0.095(2) Uani 0.644(4) 1 d D U P C 1
H71A H 0.836018 0.423581 0.623688 0.114 Uiso 0.644(4) 1 calc R U P C 1
H71B H 0.854037 0.359565 0.584899 0.114 Uiso 0.644(4) 1 calc R U P C 1
O72 O 0.7430(5) 0.3705(5) 0.6018(5) 0.0817(17) Uani 0.644(4) 1 d D U P C 1
C73 C 0.6843(8) 0.4153(5) 0.6251(6) 0.092(2) Uani 0.644(4) 1 d D U P C 1
H73A H 0.699639 0.421356 0.672564 0.110 Uiso 0.644(4) 1 calc R U P C 1
H73B H 0.691093 0.457349 0.603875 0.110 Uiso 0.644(4) 1 calc R U P C 1
C74 C 0.6006(8) 0.3984(5) 0.6149(6) 0.103(2) Uani 0.644(4) 1 d D U P C 1
H74A H 0.580963 0.399098 0.567664 0.124 Uiso 0.644(4) 1 calc R U P C 1
H74B H 0.566742 0.429390 0.637110 0.124 Uiso 0.644(4) 1 calc R U P C 1
O51B O 0.7944(12) 0.1597(10) 0.5944(11) 0.081(2) Uani 0.279(5) 1 d . U P C 2
C52B C 0.7458(16) 0.1034(12) 0.5939(13) 0.082(3) Uani 0.279(5) 1 d . U P C 2
H52C H 0.779427 0.069672 0.618400 0.099 Uiso 0.279(5) 1 calc R U P C 2
H52D H 0.734040 0.088498 0.548185 0.099 Uiso 0.279(5) 1 calc R U P C 2
C53B C 0.6638(17) 0.1094(14) 0.6221(17) 0.078(2) Uani 0.279(5) 1 d . U P C 2
H53C H 0.627964 0.072561 0.606726 0.094 Uiso 0.279(5) 1 calc R U P C 2
H53D H 0.674861 0.106118 0.670220 0.094 Uiso 0.279(5) 1 calc R U P C 2
O54B O 0.6196(12) 0.1662(9) 0.6066(9) 0.079(2) Uani 0.279(5) 1 d . U P C 2
C55B C 0.5513(16) 0.1591(12) 0.5493(13) 0.082(2) Uani 0.279(5) 1 d . U P C 2
H55C H 0.569223 0.128908 0.516528 0.098 Uiso 0.279(5) 1 calc R U P C 2
H55D H 0.499259 0.142641 0.564529 0.098 Uiso 0.279(5) 1 calc R U P C 2
C56B C 0.5379(18) 0.2239(12) 0.5210(15) 0.078(2) Uani 0.279(5) 1 d . U P C 2
H56C H 0.508822 0.217659 0.476603 0.094 Uiso 0.279(5) 1 calc R U P C 2
H56D H 0.497563 0.245463 0.546582 0.094 Uiso 0.279(5) 1 calc R U P C 2
O57B O 0.5983(12) 0.2665(11) 0.5152(10) 0.076(2) Uani 0.279(5) 1 d . U P C 2
C58B C 0.6280(15) 0.2536(12) 0.4539(13) 0.079(2) Uani 0.279(5) 1 d . U P C 2
H58C H 0.591268 0.274246 0.418109 0.095 Uiso 0.279(5) 1 calc R U P C 2
H58D H 0.628793 0.206746 0.445728 0.095 Uiso 0.279(5) 1 calc R U P C 2
C59B C 0.7187(16) 0.2819(15) 0.4574(13) 0.073(2) Uani 0.279(5) 1 d . U P C 2
H59C H 0.740968 0.271421 0.415846 0.088 Uiso 0.279(5) 1 calc R U P C 2
H59D H 0.714415 0.329269 0.459662 0.088 Uiso 0.279(5) 1 calc R U P C 2
O60B O 0.7744(14) 0.2631(10) 0.5055(11) 0.072(2) Uani 0.279(5) 1 d . U P C 2
C61B C 0.8068(16) 0.2115(12) 0.4848(13) 0.081(3) Uani 0.279(5) 1 d . U P C 2
H61C H 0.851399 0.221809 0.457141 0.097 Uiso 0.279(5) 1 calc R U P C 2
H61D H 0.763916 0.184718 0.459420 0.097 Uiso 0.279(5) 1 calc R U P C 2
C62B C 0.8476(18) 0.1728(14) 0.5564(13) 0.078(2) Uani 0.279(5) 1 d . U P C 2
H62C H 0.874768 0.132391 0.544715 0.094 Uiso 0.279(5) 1 calc R U P C 2
H62D H 0.891174 0.200466 0.579697 0.094 Uiso 0.279(5) 1 calc R U P C 2
O63B O 0.6144(8) 0.3070(6) 0.6756(6) 0.085(2) Uani 0.356(4) 1 d D U P C 2
C64B C 0.6126(14) 0.2764(13) 0.7378(11) 0.082(3) Uani 0.356(4) 1 d D U P C 2
H64C H 0.578196 0.236933 0.732360 0.099 Uiso 0.356(4) 1 calc R U P C 2
H64D H 0.586527 0.305697 0.767477 0.099 Uiso 0.356(4) 1 calc R U P C 2
C65B C 0.6955(11) 0.2601(9) 0.7663(9) 0.083(2) Uani 0.356(4) 1 d D U P C 2
H65C H 0.725315 0.300015 0.781121 0.099 Uiso 0.356(4) 1 calc R U P C 2
H65D H 0.691643 0.232758 0.805057 0.099 Uiso 0.356(4) 1 calc R U P C 2
O66B O 0.7423(8) 0.2276(5) 0.7231(5) 0.083(2) Uani 0.356(4) 1 d D U P C 2
C67B C 0.8284(12) 0.2258(9) 0.7454(13) 0.089(3) Uani 0.356(4) 1 d D U P C 2
H67C H 0.854398 0.188405 0.725907 0.107 Uiso 0.356(4) 1 calc R U P C 2
H67D H 0.835952 0.220515 0.793408 0.107 Uiso 0.356(4) 1 calc R U P C 2
C68B C 0.8690(12) 0.2842(9) 0.7279(8) 0.095(3) Uani 0.356(4) 1 d D U P C 2
H68C H 0.928926 0.282149 0.744795 0.113 Uiso 0.356(4) 1 calc R U P C 2
H68D H 0.844124 0.321178 0.748989 0.113 Uiso 0.356(4) 1 calc R U P C 2
O69B O 0.8610(8) 0.2945(6) 0.6581(7) 0.093(2) Uani 0.356(4) 1 d D U P C 2
C70B C 0.8734(11) 0.3546(8) 0.6360(10) 0.087(3) Uani 0.356(4) 1 d D U P C 2
H70C H 0.883292 0.352301 0.589600 0.104 Uiso 0.356(4) 1 calc R U P C 2
H70D H 0.924205 0.372909 0.660851 0.104 Uiso 0.356(4) 1 calc R U P C 2
C71B C 0.7966(11) 0.4014(8) 0.6427(10) 0.089(2) Uani 0.356(4) 1 d D U P C 2
H71C H 0.786931 0.405371 0.689047 0.107 Uiso 0.356(4) 1 calc R U P C 2
H71D H 0.808317 0.444658 0.626000 0.107 Uiso 0.356(4) 1 calc R U P C 2
O72B O 0.7285(9) 0.3757(9) 0.6073(10) 0.084(2) Uani 0.356(4) 1 d D U P C 2
C73B C 0.6531(12) 0.4002(9) 0.6277(11) 0.086(2) Uani 0.356(4) 1 d D U P C 2
H73C H 0.660422 0.447020 0.634879 0.104 Uiso 0.356(4) 1 calc R U P C 2
H73D H 0.608295 0.394547 0.591164 0.104 Uiso 0.356(4) 1 calc R U P C 2
C74B C 0.6257(13) 0.3743(7) 0.6827(9) 0.091(2) Uani 0.356(4) 1 d D U P C 2
H74C H 0.572116 0.394618 0.690395 0.109 Uiso 0.356(4) 1 calc R U P C 2
H74D H 0.666946 0.383238 0.720922 0.109 Uiso 0.356(4) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C44 Ni1 N30 128.52(18) . . ?
C44 Ni1 P2 111.98(15) . . ?
N30 Ni1 P2 83.59(9) . . ?
C44 Ni1 P16 110.44(15) . . ?
N30 Ni1 P16 85.00(9) . . ?
P2 Ni1 P16 133.36(5) . . ?
C9 P2 C3 104.63(18) . . ?
C9 P2 C6 100.7(2) . . ?
C3 P2 C6 102.6(2) . . ?
C9 P2 Ni1 99.21(13) . . ?
C3 P2 Ni1 122.40(17) . . ?
C6 P2 Ni1 123.34(16) . . ?
C4 C3 C5 110.3(5) . . ?
C4 C3 P2 111.3(3) . . ?
C5 C3 P2 109.5(3) . . ?
C4 C3 H3 108.5 . . ?
C5 C3 H3 108.5 . . ?
P2 C3 H3 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 110.2(4) . . ?
C8 C6 P2 117.9(4) . . ?
C7 C6 P2 108.4(3) . . ?
C8 C6 H6 106.6 . . ?
C7 C6 H6 106.6 . . ?
P2 C6 H6 106.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 119.3(3) . . ?
C10 C9 P2 127.8(3) . . ?
C14 C9 P2 112.2(3) . . ?
C9 C10 C11 122.1(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C15 121.2(3) . . ?
C10 C11 C15 121.7(4) . . ?
C11 C12 C13 123.2(3) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C31 123.4(3) . . ?
C14 C13 C31 118.4(3) . . ?
N30 C14 C13 123.0(3) . . ?
N30 C14 C9 117.6(3) . . ?
C13 C14 C9 119.4(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 P16 C17 103.3(2) . . ?
C23 P16 C20 105.8(4) . . ?
C17 P16 C20 102.2(4) . . ?
C23 P16 C20B 92.1(6) . . ?
C17 P16 C20B 102.0(8) . . ?
C23 P16 Ni1 101.73(13) . . ?
C17 P16 Ni1 132.29(17) . . ?
C20 P16 Ni1 109.1(3) . . ?
C20B P16 Ni1 117.0(8) . . ?
C18 C17 C19 108.3(5) . . ?
C18 C17 P16 110.4(3) . . ?
C19 C17 P16 109.6(4) . . ?
C18 C17 H17 109.5 . . ?
C19 C17 H17 109.5 . . ?
P16 C17 H17 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 111.2(12) . . ?
C22 C20 P16 108.1(11) . . ?
C21 C20 P16 114.6(8) . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
P16 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21B C20B C22B 106(2) . . ?
C21B C20B P16 112.7(17) . . ?
C22B C20B P16 110(2) . . ?
C21B C20B H20B 109.3 . . ?
C22B C20B H20B 109.3 . . ?
P16 C20B H20B 109.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 C28 119.4(4) . . ?
C24 C23 P16 126.3(3) . . ?
C28 C23 P16 114.3(3) . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 C29 121.5(4) . . ?
C26 C25 C29 120.8(4) . . ?
C27 C26 C25 123.1(4) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 C31 122.9(3) . . ?
C28 C27 C31 118.1(3) . . ?
N30 C28 C27 122.8(3) . . ?
N30 C28 C23 117.8(3) . . ?
C27 C28 C23 119.3(3) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 N30 C28 115.6(3) . . ?
C14 N30 Ni1 119.0(2) . . ?
C28 N30 Ni1 121.1(2) . . ?
C38B C31 C32B 106.1(10) . . ?
C38B C31 C13 106.2(7) . . ?
C32B C31 C13 115.2(8) . . ?
C38B C31 C27 115.6(7) . . ?
C32B C31 C27 106.0(7) . . ?
C13 C31 C27 108.0(3) . . ?
C13 C31 C32 104.1(6) . . ?
C27 C31 C32 109.9(6) . . ?
C13 C31 C38 112.7(6) . . ?
C27 C31 C38 104.8(6) . . ?
C32 C31 C38 117.1(9) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 118.7(8) . . ?
C37 C32 C31 121.0(8) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 C31 123.6(7) . . ?
C43 C38 C31 116.4(7) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B C31 115.6(9) . . ?
C37B C32B C31 124.3(9) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C32B C37B H37B 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C31 122.1(8) . . ?
C43B C38B C31 117.8(8) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
O45 C44 Ni1 172.5(4) . . ?
O63B Na50 O54B 86.8(6) . . ?
O51 Na50 O66 90.1(2) . . ?
O51 Na50 O72 143.7(3) . . ?
O66 Na50 O72 105.0(3) . . ?
O51 Na50 O69 82.5(3) . . ?
O66 Na50 O69 71.3(2) . . ?
O72 Na50 O69 72.0(3) . . ?
O63B Na50 O66B 69.2(4) . . ?
O54B Na50 O66B 83.0(5) . . ?
O63B Na50 O72B 71.7(5) . . ?
O54B Na50 O72B 152.0(6) . . ?
O66B Na50 O72B 104.8(5) . . ?
O63B Na50 O57B 89.4(6) . . ?
O54B Na50 O57B 70.9(6) . . ?
O66B Na50 O57B 147.2(6) . . ?
O72B Na50 O57B 90.8(7) . . ?
O51 Na50 O60 69.6(2) . . ?
O66 Na50 O60 152.9(3) . . ?
O72 Na50 O60 83.8(3) . . ?
O69 Na50 O60 87.8(3) . . ?
O51 Na50 O57 104.0(2) . . ?
O66 Na50 O57 137.5(2) . . ?
O72 Na50 O57 87.1(3) . . ?
O69 Na50 O57 149.3(3) . . ?
O60 Na50 O57 67.4(2) . . ?
O63B Na50 O60B 147.6(5) . . ?
O54B Na50 O60B 109.1(7) . . ?
O66B Na50 O60B 138.9(6) . . ?
O72B Na50 O60B 83.0(6) . . ?
O57B Na50 O60B 70.6(6) . . ?
C52 O51 C62 114.5(8) . . ?
C52 O51 Na50 110.3(6) . . ?
C62 O51 Na50 116.4(5) . . ?
O51 C52 C53 113.0(8) . . ?
O51 C52 H52A 109.0 . . ?
C53 C52 H52A 109.0 . . ?
O51 C52 H52B 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
O54 C53 C52 110.3(8) . . ?
O54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
O54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C55 O54 C53 115.9(8) . . ?
C55 O54 Na50 109.3(6) . . ?
C53 O54 Na50 110.4(5) . . ?
O54 C55 C56 113.0(8) . . ?
O54 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
O54 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
O57 C56 C55 106.2(8) . . ?
O57 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
O57 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C58 O57 C56 113.9(8) . . ?
C58 O57 Na50 110.4(6) . . ?
C56 O57 Na50 114.7(5) . . ?
O57 C58 C59 112.0(8) . . ?
O57 C58 H58A 109.2 . . ?
C59 C58 H58A 109.2 . . ?
O57 C58 H58B 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
O60 C59 C58 106.7(8) . . ?
O60 C59 H59A 110.4 . . ?
C58 C59 H59A 110.4 . . ?
O60 C59 H59B 110.4 . . ?
C58 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C61 O60 C59 111.5(8) . . ?
C61 O60 Na50 111.5(7) . . ?
C59 O60 Na50 116.3(6) . . ?
O60 C61 C62 112.1(8) . . ?
O60 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
O60 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
O51 C62 C61 108.6(8) . . ?
O51 C62 H62A 110.0 . . ?
C61 C62 H62A 110.0 . . ?
O51 C62 H62B 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C74 O63 C64 113.6(8) . . ?
C74 O63 Na50 111.8(7) . . ?
C64 O63 Na50 111.8(6) . . ?
O63 C64 C65 105.6(10) . . ?
O63 C64 H64A 110.6 . . ?
C65 C64 H64A 110.6 . . ?
O63 C64 H64B 110.6 . . ?
C65 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
O66 C65 C64 114.6(10) . . ?
O66 C65 H65A 108.6 . . ?
C64 C65 H65A 108.6 . . ?
O66 C65 H65B 108.6 . . ?
C64 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 O66 C67 116.5(8) . . ?
C65 O66 Na50 110.6(6) . . ?
C67 O66 Na50 115.9(5) . . ?
C68 C67 O66 105.8(10) . . ?
C68 C67 H67A 110.6 . . ?
O66 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
O66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
C67 C68 O69 119.2(10) . . ?
C67 C68 H68A 107.5 . . ?
O69 C68 H68A 107.5 . . ?
C67 C68 H68B 107.5 . . ?
O69 C68 H68B 107.5 . . ?
H68A C68 H68B 107.0 . . ?
C70 O69 C68 115.5(8) . . ?
C70 O69 Na50 111.6(6) . . ?
C68 O69 Na50 105.2(7) . . ?
O69 C70 C71 109.3(8) . . ?
O69 C70 H70A 109.8 . . ?
C71 C70 H70A 109.8 . . ?
O69 C70 H70B 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
O72 C71 C70 114.7(10) . . ?
O72 C71 Na50 47.6(6) . . ?
C70 C71 Na50 81.0(6) . . ?
O72 C71 H71A 108.6 . . ?
C70 C71 H71A 108.6 . . ?
Na50 C71 H71A 154.9 . . ?
O72 C71 H71B 108.6 . . ?
C70 C71 H71B 108.6 . . ?
Na50 C71 H71B 90.2 . . ?
H71A C71 H71B 107.6 . . ?
C71 O72 C73 119.9(10) . . ?
C71 O72 Na50 108.8(8) . . ?
C73 O72 Na50 115.5(6) . . ?
C74 C73 O72 116.5(10) . . ?
C74 C73 H73A 108.2 . . ?
O72 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
O72 C73 H73B 108.2 . . ?
H73A C73 H73B 107.3 . . ?
C73 C74 O63 108.5(10) . . ?
C73 C74 H74A 110.0 . . ?
O63 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
O63 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
C62B O51B C52B 126(3) . . ?
C62B O51B Na50 109.0(18) . . ?
C52B O51B Na50 111.1(15) . . ?
O51B C52B C53B 116(2) . . ?
O51B C52B H52C 108.3 . . ?
C53B C52B H52C 108.3 . . ?
O51B C52B H52D 108.3 . . ?
C53B C52B H52D 108.3 . . ?
H52C C52B H52D 107.4 . . ?
O54B C53B C52B 115(2) . . ?
O54B C53B H53C 108.5 . . ?
C52B C53B H53C 108.5 . . ?
O54B C53B H53D 108.5 . . ?
C52B C53B H53D 108.5 . . ?
H53C C53B H53D 107.5 . . ?
C53B O54B C55B 114(2) . . ?
C53B O54B Na50 113.2(16) . . ?
C55B O54B Na50 117.7(13) . . ?
C56B C55B O54B 106(2) . . ?
C56B C55B H55C 110.5 . . ?
O54B C55B H55C 110.5 . . ?
C56B C55B H55D 110.5 . . ?
O54B C55B H55D 110.5 . . ?
H55C C55B H55D 108.7 . . ?
O57B C56B C55B 125(2) . . ?
O57B C56B H56C 106.2 . . ?
C55B C56B H56C 106.2 . . ?
O57B C56B H56D 106.2 . . ?
C55B C56B H56D 106.2 . . ?
H56C C56B H56D 106.4 . . ?
C56B O57B C58B 106(2) . . ?
C56B O57B Na50 110.3(17) . . ?
C58B O57B Na50 113.7(14) . . ?
O57B C58B C59B 107(2) . . ?
O57B C58B H58C 110.3 . . ?
C59B C58B H58C 110.3 . . ?
O57B C58B H58D 110.3 . . ?
C59B C58B H58D 110.3 . . ?
H58C C58B H58D 108.6 . . ?
O60B C59B C58B 118(2) . . ?
O60B C59B H59C 107.7 . . ?
C58B C59B H59C 107.7 . . ?
O60B C59B H59D 107.7 . . ?
C58B C59B H59D 107.7 . . ?
H59C C59B H59D 107.1 . . ?
C61B O60B C59B 105(3) . . ?
C61B O60B Na50 119.0(17) . . ?
C59B O60B Na50 109.1(18) . . ?
O60B C61B C62B 103(2) . . ?
O60B C61B H61C 111.1 . . ?
C62B C61B H61C 111.1 . . ?
O60B C61B H61D 111.1 . . ?
C62B C61B H61D 111.1 . . ?
H61C C61B H61D 109.1 . . ?
O51B C62B C61B 114(2) . . ?
O51B C62B H62C 108.7 . . ?
C61B C62B H62C 108.7 . . ?
O51B C62B H62D 108.7 . . ?
C61B C62B H62D 108.7 . . ?
H62C C62B H62D 107.6 . . ?
C74B O63B C64B 111.2(14) . . ?
C74B O63B Na50 113.4(10) . . ?
C64B O63B Na50 114.3(13) . . ?
O63B C64B C65B 110.9(18) . . ?
O63B C64B H64C 109.5 . . ?
C65B C64B H64C 109.5 . . ?
O63B C64B H64D 109.5 . . ?
C65B C64B H64D 109.5 . . ?
H64C C64B H64D 108.0 . . ?
O66B C65B C64B 113.3(18) . . ?
O66B C65B H65C 108.9 . . ?
C64B C65B H65C 108.9 . . ?
O66B C65B H65D 108.9 . . ?
C64B C65B H65D 108.9 . . ?
H65C C65B H65D 107.7 . . ?
C65B O66B C67B 112.6(15) . . ?
C65B O66B Na50 113.6(10) . . ?
C67B O66B Na50 115.7(12) . . ?
O66B C67B C68B 110.6(16) . . ?
O66B C67B H67C 109.5 . . ?
C68B C67B H67C 109.5 . . ?
O66B C67B H67D 109.5 . . ?
C68B C67B H67D 109.5 . . ?
H67C C67B H67D 108.1 . . ?
C67B C68B O69B 112.4(17) . . ?
C67B C68B H68C 109.1 . . ?
O69B C68B H68C 109.1 . . ?
C67B C68B H68D 109.1 . . ?
O69B C68B H68D 109.1 . . ?
H68C C68B H68D 107.9 . . ?
C70B O69B C68B 118.1(14) . . ?
C70B O69B Na50 107.2(10) . . ?
C68B O69B Na50 108.0(11) . . ?
O69B C70B C71B 112.9(14) . . ?
O69B C70B H70C 109.0 . . ?
C71B C70B H70C 109.0 . . ?
O69B C70B H70D 109.0 . . ?
C71B C70B H70D 109.0 . . ?
H70C C70B H70D 107.8 . . ?
O72B C71B C70B 107.7(14) . . ?
O72B C71B H71C 110.2 . . ?
C70B C71B H71C 110.2 . . ?
O72B C71B H71D 110.2 . . ?
C70B C71B H71D 110.2 . . ?
H71C C71B H71D 108.5 . . ?
C71B O72B C73B 111.5(18) . . ?
C71B O72B Na50 119.3(11) . . ?
C73B O72B Na50 103.0(12) . . ?
C74B C73B O72B 118.0(16) . . ?
C74B C73B Na50 81.5(10) . . ?
O72B C73B Na50 50.5(10) . . ?
C74B C73B H73C 107.8 . . ?
O72B C73B H73C 107.8 . . ?
Na50 C73B H73C 157.1 . . ?
C74B C73B H73D 107.8 . . ?
O72B C73B H73D 107.8 . . ?
Na50 C73B H73D 88.9 . . ?
H73C C73B H73D 107.2 . . ?
C73B C74B O63B 110.6(15) . . ?
C73B C74B H74C 109.5 . . ?
O63B C74B H74C 109.5 . . ?
C73B C74B H74D 109.5 . . ?
O63B C74B H74D 109.5 . . ?
H74C C74B H74D 108.1 . . ?
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 C44 1.726(5) . ?
Ni1 N30 2.029(3) . ?
Ni1 P2 2.1823(12) . ?
Ni1 P16 2.1862(12) . ?
P2 C9 1.833(4) . ?
P2 C3 1.844(4) . ?
P2 C6 1.866(5) . ?
C3 C4 1.510(8) . ?
C3 C5 1.539(6) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.520(7) . ?
C6 C7 1.530(7) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(5) . ?
C9 C14 1.416(5) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 C15 1.514(6) . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(5) . ?
C13 C31 1.534(5) . ?
C14 N30 1.374(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
P16 C23 1.831(4) . ?
P16 C17 1.851(5) . ?
P16 C20 1.873(13) . ?
P16 C20B 1.92(3) . ?
C17 C18 1.518(8) . ?
C17 C19 1.544(7) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.49(2) . ?
C20 C21 1.525(9) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20B C21B 1.539(10) . ?
C20B C22B 1.62(5) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.390(6) . ?
C23 C28 1.418(5) . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(6) . ?
C25 C29 1.502(6) . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(5) . ?
C27 C31 1.536(5) . ?
C28 N30 1.377(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C38B 1.505(10) . ?
C31 C32B 1.510(11) . ?
C31 C32 1.621(11) . ?
C31 C38 1.624(11) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C44 O45 1.173(6) . ?
Na50 O63B 2.368(12) . ?
Na50 O54B 2.380(19) . ?
Na50 O51 2.384(7) . ?
Na50 O66 2.403(6) . ?
Na50 O72 2.407(10) . ?
Na50 O69 2.430(7) . ?
Na50 O66B 2.449(11) . ?
Na50 O72B 2.46(2) . ?
Na50 O57B 2.46(2) . ?
Na50 O60 2.479(9) . ?
Na50 O57 2.497(8) . ?
Na50 O60B 2.50(2) . ?
O51 C52 1.385(13) . ?
O51 C62 1.449(13) . ?
C52 C53 1.503(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O54 1.403(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O54 C55 1.370(12) . ?
C55 C56 1.494(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O57 1.419(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O57 C58 1.385(12) . ?
C58 C59 1.499(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O60 1.455(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O60 C61 1.368(13) . ?
C61 C62 1.537(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O63 C74 1.407(12) . ?
O63 C64 1.411(12) . ?
C64 C65 1.475(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O66 1.402(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O66 C67 1.462(11) . ?
C67 C68 1.418(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O69 1.451(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O69 C70 1.420(12) . ?
C70 C71 1.559(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O72 1.308(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O72 C73 1.449(12) . ?
C73 C74 1.387(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O51B C62B 1.26(3) . ?
O51B C52B 1.41(3) . ?
C52B C53B 1.51(4) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B O54B 1.40(3) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
O54B C55B 1.53(3) . ?
C55B C56B 1.48(3) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B O57B 1.33(3) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
O57B C58B 1.43(3) . ?
C58B C59B 1.57(3) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B O60B 1.32(3) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
O60B C61B 1.29(3) . ?
C61B C62B 1.74(3) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
O63B C74B 1.418(17) . ?
O63B C64B 1.435(19) . ?
C64B C65B 1.44(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B O66B 1.405(18) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
O66B C67B 1.411(19) . ?
C67B C68B 1.45(2) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B O69B 1.448(18) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
O69B C70B 1.355(17) . ?
C70B C71B 1.592(17) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71B O72B 1.357(17) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
O72B C73B 1.423(15) . ?
C73B C74B 1.37(2) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
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
C9 P2 C3 C4 -66.7(4) . . . . ?
C6 P2 C3 C4 -171.4(3) . . . . ?
Ni1 P2 C3 C4 44.5(4) . . . . ?
C9 P2 C3 C5 171.1(4) . . . . ?
C6 P2 C3 C5 66.3(4) . . . . ?
Ni1 P2 C3 C5 -77.7(4) . . . . ?
C9 P2 C6 C8 -66.2(4) . . . . ?
C3 P2 C6 C8 41.6(4) . . . . ?
Ni1 P2 C6 C8 -174.8(3) . . . . ?
C9 P2 C6 C7 59.8(4) . . . . ?
C3 P2 C6 C7 167.6(3) . . . . ?
Ni1 P2 C6 C7 -48.8(4) . . . . ?
C3 P2 C9 C10 -35.8(4) . . . . ?
C6 P2 C9 C10 70.4(4) . . . . ?
Ni1 P2 C9 C10 -163.0(4) . . . . ?
C3 P2 C9 C14 153.9(3) . . . . ?
C6 P2 C9 C14 -99.8(3) . . . . ?
Ni1 P2 C9 C14 26.8(3) . . . . ?
C14 C9 C10 C11 2.2(6) . . . . ?
P2 C9 C10 C11 -167.4(3) . . . . ?
C9 C10 C11 C12 4.3(6) . . . . ?
C9 C10 C11 C15 -176.1(4) . . . . ?
C10 C11 C12 C13 -5.0(6) . . . . ?
C15 C11 C12 C13 175.4(4) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 C31 -179.0(4) . . . . ?
C12 C13 C14 N30 -175.6(4) . . . . ?
C31 C13 C14 N30 2.4(6) . . . . ?
C12 C13 C14 C9 7.7(6) . . . . ?
C31 C13 C14 C9 -174.2(4) . . . . ?
C10 C9 C14 N30 174.8(4) . . . . ?
P2 C9 C14 N30 -14.1(5) . . . . ?
C10 C9 C14 C13 -8.4(6) . . . . ?
P2 C9 C14 C13 162.8(3) . . . . ?
C23 P16 C17 C18 -62.9(4) . . . . ?
C20 P16 C17 C18 -172.6(5) . . . . ?
C20B P16 C17 C18 -158.0(7) . . . . ?
Ni1 P16 C17 C18 56.8(5) . . . . ?
C23 P16 C17 C19 177.8(4) . . . . ?
C20 P16 C17 C19 68.1(5) . . . . ?
C20B P16 C17 C19 82.7(7) . . . . ?
Ni1 P16 C17 C19 -62.4(5) . . . . ?
C23 P16 C20 C22 54.4(11) . . . . ?
C17 P16 C20 C22 162.2(10) . . . . ?
Ni1 P16 C20 C22 -54.4(11) . . . . ?
C23 P16 C20 C21 -70.3(8) . . . . ?
C17 P16 C20 C21 37.5(9) . . . . ?
Ni1 P16 C20 C21 -179.1(7) . . . . ?
C17 P16 C23 C24 -37.6(5) . . . . ?
C20 P16 C23 C24 69.3(5) . . . . ?
C20B P16 C23 C24 65.2(9) . . . . ?
Ni1 P16 C23 C24 -176.7(4) . . . . ?
C17 P16 C23 C28 142.0(3) . . . . ?
C20 P16 C23 C28 -111.0(5) . . . . ?
C20B P16 C23 C28 -115.1(9) . . . . ?
Ni1 P16 C23 C28 3.0(3) . . . . ?
C28 C23 C24 C25 -1.4(7) . . . . ?
P16 C23 C24 C25 178.2(4) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C23 C24 C25 C29 -179.7(5) . . . . ?
C24 C25 C26 C27 -0.6(7) . . . . ?
C29 C25 C26 C27 -179.4(5) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C25 C26 C27 C31 170.4(4) . . . . ?
C26 C27 C28 N30 -176.2(4) . . . . ?
C31 C27 C28 N30 12.4(6) . . . . ?
C26 C27 C28 C23 0.6(6) . . . . ?
C31 C27 C28 C23 -170.8(4) . . . . ?
C24 C23 C28 N30 177.3(4) . . . . ?
P16 C23 C28 N30 -2.4(5) . . . . ?
C24 C23 C28 C27 0.3(6) . . . . ?
P16 C23 C28 C27 -179.4(3) . . . . ?
C13 C14 N30 C28 -28.8(5) . . . . ?
C9 C14 N30 C28 147.8(4) . . . . ?
C13 C14 N30 Ni1 174.4(3) . . . . ?
C9 C14 N30 Ni1 -9.0(5) . . . . ?
C27 C28 N30 C14 21.0(5) . . . . ?
C23 C28 N30 C14 -155.9(4) . . . . ?
C27 C28 N30 Ni1 177.3(3) . . . . ?
C23 C28 N30 Ni1 0.4(5) . . . . ?
C12 C13 C31 C38B 81.6(8) . . . . ?
C14 C13 C31 C38B -96.4(8) . . . . ?
C12 C13 C31 C32B -35.6(9) . . . . ?
C14 C13 C31 C32B 146.5(8) . . . . ?
C12 C13 C31 C27 -153.9(4) . . . . ?
C14 C13 C31 C27 28.1(5) . . . . ?
C12 C13 C31 C32 -37.2(7) . . . . ?
C14 C13 C31 C32 144.9(7) . . . . ?
C12 C13 C31 C38 90.8(7) . . . . ?
C14 C13 C31 C38 -87.2(7) . . . . ?
C26 C27 C31 C38B -87.4(9) . . . . ?
C28 C27 C31 C38B 83.5(9) . . . . ?
C26 C27 C31 C32B 29.8(9) . . . . ?
C28 C27 C31 C32B -159.2(8) . . . . ?
C26 C27 C31 C13 153.9(4) . . . . ?
C28 C27 C31 C13 -35.2(5) . . . . ?
C26 C27 C31 C32 41.0(8) . . . . ?
C28 C27 C31 C32 -148.1(7) . . . . ?
C26 C27 C31 C38 -85.7(8) . . . . ?
C28 C27 C31 C38 85.2(7) . . . . ?
C13 C31 C32 C33 -57.1(7) . . . . ?
C27 C31 C32 C33 58.3(8) . . . . ?
C38 C31 C32 C33 177.7(8) . . . . ?
C13 C31 C32 C37 129.1(7) . . . . ?
C27 C31 C32 C37 -115.5(8) . . . . ?
C38 C31 C32 C37 3.9(12) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C34 -173.9(11) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C31 C32 C37 C36 173.7(12) . . . . ?
C13 C31 C38 C39 124.5(7) . . . . ?
C27 C31 C38 C39 7.3(9) . . . . ?
C32 C31 C38 C39 -114.8(10) . . . . ?
C13 C31 C38 C43 -58.1(9) . . . . ?
C27 C31 C38 C43 -175.4(6) . . . . ?
C32 C31 C38 C43 62.6(11) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C31 C38 C39 C40 177.3(12) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C31 C38 C43 C42 -177.5(12) . . . . ?
C38B C31 C32B C33B -168.2(10) . . . . ?
C13 C31 C32B C33B -51.0(10) . . . . ?
C27 C31 C32B C33B 68.4(9) . . . . ?
C38B C31 C32B C37B 8.3(12) . . . . ?
C13 C31 C32B C37B 125.5(8) . . . . ?
C27 C31 C32B C37B -115.0(9) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
C31 C32B C33B C34B 176.7(13) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C31 C32B C37B C36B -176.4(14) . . . . ?
C32B C31 C38B C39B 68.0(12) . . . . ?
C13 C31 C38B C39B -55.1(10) . . . . ?
C27 C31 C38B C39B -174.8(6) . . . . ?
C32B C31 C38B C43B -108.1(10) . . . . ?
C13 C31 C38B C43B 128.8(7) . . . . ?
C27 C31 C38B C43B 9.1(11) . . . . ?
C43B C38B C39B C40B 0.0 . . . . ?
C31 C38B C39B C40B -176.0(14) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C38B 0.0 . . . . ?
C39B C38B C43B C42B 0.0 . . . . ?
C31 C38B C43B C42B 176.2(13) . . . . ?
C62 O51 C52 C53 -81.1(11) . . . . ?
Na50 O51 C52 C53 52.6(11) . . . . ?
O51 C52 C53 O54 -58.4(13) . . . . ?
C52 C53 O54 C55 156.5(9) . . . . ?
C52 C53 O54 Na50 31.6(9) . . . . ?
C53 O54 C55 C56 -76.2(11) . . . . ?
Na50 O54 C55 C56 49.2(10) . . . . ?
O54 C55 C56 O57 -63.1(11) . . . . ?
C55 C56 O57 C58 171.4(8) . . . . ?
C55 C56 O57 Na50 42.9(8) . . . . ?
C56 O57 C58 C59 -77.4(10) . . . . ?
Na50 O57 C58 C59 53.3(9) . . . . ?
O57 C58 C59 O60 -57.9(10) . . . . ?
C58 C59 O60 C61 162.5(8) . . . . ?
C58 C59 O60 Na50 33.2(9) . . . . ?
C59 O60 C61 C62 -86.6(10) . . . . ?
Na50 O60 C61 C62 45.1(10) . . . . ?
C52 O51 C62 C61 164.4(8) . . . . ?
Na50 O51 C62 C61 33.7(9) . . . . ?
O60 C61 C62 O51 -52.9(11) . . . . ?
C74 O63 C64 C65 -165.3(9) . . . . ?
Na50 O63 C64 C65 -37.5(10) . . . . ?
O63 C64 C65 O66 62.6(12) . . . . ?
C64 C65 O66 C67 81.2(12) . . . . ?
C64 C65 O66 Na50 -53.8(11) . . . . ?
C65 O66 C67 C68 -163.5(9) . . . . ?
Na50 O66 C67 C68 -30.8(9) . . . . ?
O66 C67 C68 O69 55.4(13) . . . . ?
C67 C68 O69 C70 74.3(14) . . . . ?
C67 C68 O69 Na50 -49.3(12) . . . . ?
C68 O69 C70 C71 -150.3(10) . . . . ?
Na50 O69 C70 C71 -30.2(12) . . . . ?
O69 C70 C71 O72 56.4(15) . . . . ?
O69 C70 C71 Na50 21.9(9) . . . . ?
C70 C71 O72 C73 86.8(14) . . . . ?
Na50 C71 O72 C73 136.1(12) . . . . ?
C70 C71 O72 Na50 -49.2(12) . . . . ?
C71 O72 C73 C74 -167.7(11) . . . . ?
Na50 O72 C73 C74 -34.4(13) . . . . ?
O72 C73 C74 O63 53.0(13) . . . . ?
C64 O63 C74 C73 83.8(12) . . . . ?
Na50 O63 C74 C73 -44.0(11) . . . . ?
C62B O51B C52B C53B -155(3) . . . . ?
Na50 O51B C52B C53B -19(3) . . . . ?
O51B C52B C53B O54B 40(4) . . . . ?
C52B C53B O54B C55B 97(3) . . . . ?
C52B C53B O54B Na50 -40(3) . . . . ?
C53B O54B C55B C56B -155(2) . . . . ?
Na50 O54B C55B C56B -20(3) . . . . ?
O54B C55B C56B O57B 38(4) . . . . ?
C55B C56B O57B C58B 88(3) . . . . ?
C55B C56B O57B Na50 -36(4) . . . . ?
C56B O57B C58B C59B -158(2) . . . . ?
Na50 O57B C58B C59B -36(2) . . . . ?
O57B C58B C59B O60B 55(3) . . . . ?
C58B C59B O60B C61B 87(3) . . . . ?
C58B C59B O60B Na50 -42(3) . . . . ?
C59B O60B C61B C62B -158(2) . . . . ?
Na50 O60B C61B C62B -36(2) . . . . ?
C52B O51B C62B C61B 88(3) . . . . ?
Na50 O51B C62B C61B -48(3) . . . . ?
O60B C61B C62B O51B 59(3) . . . . ?
C74B O63B C64B C65B -87(2) . . . . ?
Na50 O63B C64B C65B 43(2) . . . . ?
O63B C64B C65B O66B -49(3) . . . . ?
C64B C65B O66B C67B 165.5(16) . . . . ?
C64B C65B O66B Na50 31(2) . . . . ?
C65B O66B C67B C68B -84(2) . . . . ?
Na50 O66B C67B C68B 49(2) . . . . ?
O66B C67B C68B O69B -60(2) . . . . ?
C67B C68B O69B C70B 160.7(16) . . . . ?
C67B C68B O69B Na50 39.0(19) . . . . ?
C68B O69B C70B C71B -76(2) . . . . ?
Na50 O69B C70B C71B 46.3(17) . . . . ?
O69B C70B C71B O72B -60(2) . . . . ?
C70B C71B O72B C73B 159.5(15) . . . . ?
C70B C71B O72B Na50 40(2) . . . . ?
C71B O72B C73B C74B -80(2) . . . . ?
Na50 O72B C73B C74B 49(2) . . . . ?
C71B O72B C73B Na50 -129.1(18) . . . . ?
O72B C73B C74B O63B -57(3) . . . . ?
Na50 C73B C74B O63B -21.2(14) . . . . ?
C64B O63B C74B C73B 161.1(16) . . . . ?
Na50 O63B C74B C73B 31(2) . . . . ?
