#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306291.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_4306291
loop_
_publ_author_name
'Debashis Adhikari'
'Susanne Mossin'
'Falguni Basuli'
'Benjamin R. Dible'
'Mircea Chipara'
'Hongjun Fan'
'John C. Huffman'
'Karsten Meyer'
'Daniel J. Mindiola'
_publ_section_title
;
A Dinuclear Ni(I) System Having a Diradical Ni2N2 Diamond Core Resting
State: Synthetic, Structural, Spectroscopic Elucidation, and Reductive Bond
Splitting Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10479
_journal_page_last               10490
_journal_paper_doi               10.1021/ic801137p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26 H41 N Ni O P2'
_chemical_formula_weight         504.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.583(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0059(17)
_cell_length_b                   19.575(3)
_cell_length_c                   12.2036(19)
_cell_measurement_reflns_used    1794
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.55
_cell_volume                     2599.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'Reciprocal Net (http://recipnet.org)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'   0.30 degree frames measured for 15.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58990
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4997
_reflns_number_total             7616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801137p_si_003.cif
_cod_data_source_block           05332
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4306291
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.62151(1) 0.41697(1) 0.75592(1) 0.01873(3) Uani 0.9581(2) 1 d PD A 1
P2 P 0.82121(2) 0.404050(12) 0.78591(2) 0.01454(6) Uani 0.9581(2) 1 d PD A 1
C3 C 0.83194(9) 0.31818(5) 0.73487(8) 0.0152(2) Uani 0.9581(2) 1 d PD A 1
C4 C 0.93297(9) 0.28733(5) 0.69883(8) 0.0174(2) Uani 0.9581(2) 1 d PD A 1
H4 H 1.0075 0.3123 0.7028 0.021 Uiso 0.9581(2) 1 calc PR A 1
C5 C 0.92790(9) 0.22102(5) 0.65717(8) 0.0181(2) Uani 0.9581(2) 1 d PD A 1
C6 C 1.03578(10) 0.18924(6) 0.61286(9) 0.0239(3) Uani 0.9581(2) 1 d PD A 1
H6A H 1.0327 0.1395 0.6209 0.036 Uiso 0.9581(2) 1 calc PR A 1
H6B H 1.1125 0.2067 0.6546 0.036 Uiso 0.9581(2) 1 calc PR A 1
H6C H 1.0321 0.2010 0.5344 0.036 Uiso 0.9581(2) 1 calc PR A 1
C7 C 0.81729(9) 0.18624(5) 0.65399(9) 0.0204(3) Uani 0.9581(2) 1 d PD A 1
H7 H 0.8119 0.1405 0.6278 0.024 Uiso 0.9581(2) 1 calc PR A 1
C8 C 0.71454(9) 0.21587(5) 0.68771(9) 0.0188(2) Uani 0.9581(2) 1 d PD A 1
H8 H 0.6404 0.1905 0.6829 0.023 Uiso 0.9581(2) 1 calc PR A 1
C9 C 0.71887(8) 0.28294(5) 0.72880(8) 0.0144(2) Uani 0.9581(2) 1 d PD A 1
N10 N 0.61911(7) 0.31929(4) 0.75749(7) 0.01603(19) Uani 0.9581(2) 1 d PD A 1
C11 C 0.51751(9) 0.28582(5) 0.78784(8) 0.0143(2) Uani 0.9581(2) 1 d PD A 1
C12 C 0.51925(9) 0.22048(5) 0.83609(8) 0.0188(2) Uani 0.9581(2) 1 d PD A 1
H12 H 0.5927 0.1942 0.8445 0.023 Uiso 0.9581(2) 1 calc PR A 1
C13 C 0.41519(9) 0.19407(5) 0.87142(9) 0.0198(2) Uani 0.9581(2) 1 d PD A 1
H13 H 0.4193 0.1499 0.9038 0.024 Uiso 0.9581(2) 1 calc PR A 1
C14 C 0.30457(9) 0.22980(5) 0.86133(8) 0.0175(2) Uani 0.9581(2) 1 d PD A 1
C15 C 0.19504(9) 0.20150(5) 0.90675(9) 0.0222(3) Uani 0.9581(2) 1 d PD A 1
H15A H 0.1986 0.2155 0.9843 0.033 Uiso 0.9581(2) 1 calc PR A 1
H15B H 0.1958 0.1515 0.9023 0.033 Uiso 0.9581(2) 1 calc PR A 1
H15C H 0.1194 0.2190 0.8632 0.033 Uiso 0.9581(2) 1 calc PR A 1
C16 C 0.30223(9) 0.29411(5) 0.81260(8) 0.0168(2) Uani 0.9581(2) 1 d PD A 1
H16 H 0.2279 0.3196 0.8034 0.020 Uiso 0.9581(2) 1 calc PR A 1
C17 C 0.40617(9) 0.32228(5) 0.77684(8) 0.0156(2) Uani 0.9581(2) 1 d PD A 1
P18 P 0.42018(2) 0.406634(12) 0.72066(2) 0.01459(6) Uani 0.9581(2) 1 d PD A 1
C19 C 0.89513(10) 0.40446(5) 0.93189(8) 0.0196(2) Uani 0.9581(2) 1 d PD A 1
H19 H 0.8887 0.4519 0.9608 0.024 Uiso 0.9581(2) 1 calc PR A 1
C20 C 0.82499(12) 0.35740(6) 1.00016(10) 0.0324(3) Uani 0.9581(2) 1 d PD A 1
H20A H 0.8268 0.3106 0.9719 0.049 Uiso 0.9581(2) 1 calc PR A 1
H20B H 0.7396 0.3728 0.9945 0.049 Uiso 0.9581(2) 1 calc PR A 1
H20C H 0.8636 0.3585 1.0779 0.049 Uiso 0.9581(2) 1 calc PR A 1
C21 C 1.03134(10) 0.38588(6) 0.94623(10) 0.0297(3) Uani 0.9581(2) 1 d PD A 1
H21A H 1.0666 0.3895 1.0246 0.045 Uiso 0.9581(2) 1 calc PR A 1
H21B H 1.0743 0.4172 0.9025 0.045 Uiso 0.9581(2) 1 calc PR A 1
H21C H 1.0406 0.3389 0.9208 0.045 Uiso 0.9581(2) 1 calc PR A 1
C22 C 0.91790(9) 0.45718(5) 0.71005(8) 0.0182(2) Uani 0.9581(2) 1 d PD A 1
H22 H 1.0007 0.4354 0.7149 0.022 Uiso 0.9581(2) 1 calc PR A 1
C23 C 0.85917(12) 0.45949(6) 0.58896(9) 0.0301(3) Uani 0.9581(2) 1 d PD A 1
H23A H 0.7793 0.4824 0.5829 0.045 Uiso 0.9581(2) 1 calc PR A 1
H23B H 0.8477 0.4128 0.5602 0.045 Uiso 0.9581(2) 1 calc PR A 1
H23C H 0.9128 0.4847 0.5459 0.045 Uiso 0.9581(2) 1 calc PR A 1
C24 C 0.93368(11) 0.52943(6) 0.75957(10) 0.0295(3) Uani 0.9581(2) 1 d PD A 1
H24A H 0.9801 0.5577 0.7140 0.044 Uiso 0.9581(2) 1 calc PR A 1
H24B H 0.9783 0.5268 0.8352 0.044 Uiso 0.9581(2) 1 calc PR A 1
H24C H 0.8527 0.5499 0.7611 0.044 Uiso 0.9581(2) 1 calc PR A 1
C25 C 0.31402(9) 0.46079(5) 0.78531(9) 0.0193(2) Uani 0.9581(2) 1 d PD A 1
H25 H 0.2329 0.4370 0.7788 0.023 Uiso 0.9581(2) 1 calc PR A 1
C26 C 0.36344(12) 0.46951(6) 0.90798(9) 0.0323(3) Uani 0.9581(2) 1 d PD A 1
H26A H 0.4428 0.4931 0.9160 0.048 Uiso 0.9581(2) 1 calc PR A 1
H26B H 0.3740 0.4245 0.9433 0.048 Uiso 0.9581(2) 1 calc PR A 1
H26C H 0.3052 0.4965 0.9434 0.048 Uiso 0.9581(2) 1 calc PR A 1
C27 C 0.29419(11) 0.53039(6) 0.72747(10) 0.0276(3) Uani 0.9581(2) 1 d PD A 1
H27A H 0.2419 0.5590 0.7671 0.041 Uiso 0.9581(2) 1 calc PR A 1
H27B H 0.2542 0.5237 0.6509 0.041 Uiso 0.9581(2) 1 calc PR A 1
H27C H 0.3737 0.5529 0.7275 0.041 Uiso 0.9581(2) 1 calc PR A 1
C28 C 0.35590(10) 0.40318(5) 0.57233(9) 0.0214(3) Uani 0.9581(2) 1 d PD A 1
H28 H 0.3568 0.4508 0.5428 0.026 Uiso 0.9581(2) 1 calc PR A 1
C29 C 0.22263(11) 0.37847(6) 0.55199(10) 0.0320(3) Uani 0.9581(2) 1 d PD A 1
H29A H 0.1906 0.3819 0.4728 0.048 Uiso 0.9581(2) 1 calc PR A 1
H29B H 0.1728 0.4069 0.5943 0.048 Uiso 0.9581(2) 1 calc PR A 1
H29C H 0.2190 0.3308 0.5758 0.048 Uiso 0.9581(2) 1 calc PR A 1
C30 C 0.43708(13) 0.36000(7) 0.50898(11) 0.0424(4) Uani 0.9581(2) 1 d PD A 1
H30A H 0.4398 0.3130 0.5370 0.064 Uiso 0.9581(2) 1 calc PR A 1
H30B H 0.5204 0.3790 0.5191 0.064 Uiso 0.9581(2) 1 calc PR A 1
H30C H 0.4033 0.3601 0.4300 0.064 Uiso 0.9581(2) 1 calc PR A 1
O31 O 0.63421(8) 0.51189(4) 0.75619(9) 0.0474(3) Uani 0.9581(2) 1 d PD A 1
Ni1A Ni 0.1409(3) 0.41606(16) 0.7401(3) 0.0268(8) Uiso 0.0419(2) 1 d PD A 2
P2A P 0.3432(5) 0.4073(3) 0.7726(5) 0.0299(15) Uiso 0.0419(2) 1 d PD A 2
C3A C 0.3605(7) 0.3194(4) 0.7288(12) 0.022(5) Uiso 0.0419(2) 1 d PD A 2
C4A C 0.4623(10) 0.2910(5) 0.6886(14) 0.031(6) Uiso 0.0419(2) 1 d PD A 2
H4A H 0.5367 0.3163 0.6948 0.037 Uiso 0.0419(2) 1 calc PR A 2
C5A C 0.4561(8) 0.2268(6) 0.6400(15) 0.046(8) Uiso 0.0419(2) 1 d PD A 2
C6A C 0.5646(12) 0.1981(11) 0.5936(18) 0.045(8) Uiso 0.0419(2) 1 d PD A 2
H6A1 H 0.5511 0.1494 0.5776 0.068 Uiso 0.0419(2) 1 calc PR A 2
H6A2 H 0.6391 0.2038 0.6479 0.068 Uiso 0.0419(2) 1 calc PR A 2
H6A3 H 0.5743 0.2223 0.5252 0.068 Uiso 0.0419(2) 1 calc PR A 2
C7A C 0.3475(8) 0.1900(6) 0.6348(14) 0.018(5) Uiso 0.0419(2) 1 d PD A 2
H7A H 0.3439 0.1449 0.6060 0.021 Uiso 0.0419(2) 1 calc PR A 2
C8A C 0.2443(11) 0.2175(5) 0.6705(15) 0.027(6) Uiso 0.0419(2) 1 d PD A 2
H8A H 0.1703 0.1918 0.6629 0.032 Uiso 0.0419(2) 1 calc PR A 2
C9A C 0.2477(8) 0.2832(5) 0.7180(14) 0.022(5) Uiso 0.0419(2) 1 d PD A 2
N10A N 0.1437(7) 0.3182(4) 0.7397(13) 0.023(4) Uiso 0.0419(2) 1 d PD A 2
C11A C 0.0437(8) 0.2835(4) 0.7701(14) 0.021(5) Uiso 0.0419(2) 1 d PD A 2
C12A C 0.0510(9) 0.2174(5) 0.8151(13) 0.013(4) Uiso 0.0419(2) 1 d PD A 2
H12A H 0.1257 0.1924 0.8223 0.016 Uiso 0.0419(2) 1 calc PR A 2
C13A C -0.0529(8) 0.1895(7) 0.8486(17) 0.035(7) Uiso 0.0419(2) 1 d PD A 2
H13A H -0.0482 0.1435 0.8741 0.042 Uiso 0.0419(2) 1 calc PR A 2
C14A C -0.1633(8) 0.2236(5) 0.8479(14) 0.027(6) Uiso 0.0419(2) 1 d PD A 2
C15A C -0.2715(11) 0.1910(9) 0.8895(16) 0.020(5) Uiso 0.0419(2) 1 d PD A 2
H15D H -0.2469 0.1466 0.9228 0.031 Uiso 0.0419(2) 1 calc PR A 2
H15E H -0.3381 0.1845 0.8275 0.031 Uiso 0.0419(2) 1 calc PR A 2
H15F H -0.2998 0.2206 0.9453 0.031 Uiso 0.0419(2) 1 calc PR A 2
C16A C -0.1717(10) 0.2886(5) 0.7985(14) 0.028(6) Uiso 0.0419(2) 1 d PD A 2
H16A H -0.2483 0.3120 0.7877 0.034 Uiso 0.0419(2) 1 calc PR A 2
C17A C -0.0692(8) 0.3190(4) 0.7654(13) 0.036(7) Uiso 0.0419(2) 1 d PD A 2
P18A P -0.0586(5) 0.4042(3) 0.7096(5) 0.0249(14) Uiso 0.0419(2) 1 d PD A 2
C19A C 0.4053(9) 0.4046(7) 0.9236(8) 0.028(6) Uiso 0.0419(2) 1 d PD A 2
H19A H 0.4008 0.4517 0.9543 0.034 Uiso 0.0419(2) 1 calc PR A 2
C20A C 0.3252(15) 0.3576(12) 0.9831(16) 0.084(15) Uiso 0.0419(2) 1 d PD A 2
H20D H 0.2710 0.3307 0.9283 0.127 Uiso 0.0419(2) 1 calc PR A 2
H20E H 0.2754 0.3852 1.0266 0.127 Uiso 0.0419(2) 1 calc PR A 2
H20F H 0.3778 0.3267 1.0326 0.127 Uiso 0.0419(2) 1 calc PR A 2
C21A C 0.5391(10) 0.3817(13) 0.9429(19) 0.034(6) Uiso 0.0419(2) 1 d PD A 2
H21D H 0.5819 0.4038 1.0098 0.050 Uiso 0.0419(2) 1 calc PR A 2
H21E H 0.5785 0.3948 0.8791 0.050 Uiso 0.0419(2) 1 calc PR A 2
H21F H 0.5429 0.3320 0.9522 0.050 Uiso 0.0419(2) 1 calc PR A 2
C22A C 0.4490(10) 0.4580(7) 0.7068(8) 0.055(10) Uiso 0.0419(2) 1 d PD A 2
H22A H 0.5106 0.4209 0.7024 0.066 Uiso 0.0419(2) 1 calc PR A 2
C23A C 0.4015(18) 0.4612(11) 0.5828(9) 0.022(5) Uiso 0.0419(2) 1 d PD A 2
H23D H 0.3697 0.4163 0.5571 0.033 Uiso 0.0419(2) 1 calc PR A 2
H23E H 0.4688 0.4742 0.5427 0.033 Uiso 0.0419(2) 1 calc PR A 2
H23F H 0.3356 0.4952 0.5691 0.033 Uiso 0.0419(2) 1 calc PR A 2
C24A C 0.5407(16) 0.5129(9) 0.750(2) 0.069(12) Uiso 0.0419(2) 1 d PD A 2
H24D H 0.5067 0.5579 0.7282 0.104 Uiso 0.0419(2) 1 calc PR A 2
H24E H 0.6173 0.5060 0.7199 0.104 Uiso 0.0419(2) 1 calc PR A 2
H24F H 0.5575 0.5103 0.8315 0.104 Uiso 0.0419(2) 1 calc PR A 2
C25A C -0.1590(12) 0.4590(5) 0.7802(8) 0.037(7) Uiso 0.0419(2) 1 d PD A 2
H25A H -0.2436 0.4391 0.7688 0.045 Uiso 0.0419(2) 1 calc PR A 2
C26A C -0.111(2) 0.4606(11) 0.9048(9) 0.026(6) Uiso 0.0419(2) 1 d PD A 2
H26D H -0.0385 0.4899 0.9187 0.039 Uiso 0.0419(2) 1 calc PR A 2
H26E H -0.0898 0.4142 0.9309 0.039 Uiso 0.0419(2) 1 calc PR A 2
H26F H -0.1755 0.4788 0.9445 0.039 Uiso 0.0419(2) 1 calc PR A 2
C27A C -0.166(3) 0.5333(6) 0.7352(17) 0.038(7) Uiso 0.0419(2) 1 d PD A 2
H27D H -0.1942 0.5638 0.7900 0.057 Uiso 0.0419(2) 1 calc PR A 2
H27E H -0.2243 0.5353 0.6661 0.057 Uiso 0.0419(2) 1 calc PR A 2
H27F H -0.0847 0.5478 0.7210 0.057 Uiso 0.0419(2) 1 calc PR A 2
C28A C -0.1335(9) 0.4011(7) 0.5638(8) 0.022(5) Uiso 0.0419(2) 1 d PD A 2
H28A H -0.1315 0.4483 0.5329 0.027 Uiso 0.0419(2) 1 calc PR A 2
C29A C -0.2686(10) 0.3791(14) 0.553(2) 0.044(8) Uiso 0.0419(2) 1 d PD A 2
H29D H -0.3197 0.4118 0.5055 0.066 Uiso 0.0419(2) 1 calc PR A 2
H29E H -0.2943 0.3780 0.6261 0.066 Uiso 0.0419(2) 1 calc PR A 2
H29F H -0.2781 0.3336 0.5191 0.066 Uiso 0.0419(2) 1 calc PR A 2
C30A C -0.0636(15) 0.3548(10) 0.4952(14) 0.042(8) Uiso 0.0419(2) 1 d PD A 2
H30D H -0.0675 0.3076 0.5212 0.063 Uiso 0.0419(2) 1 calc PR A 2
H30E H 0.0224 0.3695 0.5029 0.063 Uiso 0.0419(2) 1 calc PR A 2
H30F H -0.1006 0.3575 0.4171 0.063 Uiso 0.0419(2) 1 calc PR A 2
O31A O 0.1412(18) 0.5112(5) 0.739(3) 0.099(11) Uiso 0.0419(2) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
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
O31 Ni1 N10 176.52(4) . . ?
O31 Ni1 P2 92.39(3) . . ?
N10 Ni1 P2 84.13(3) . . ?
O31 Ni1 P18 99.50(3) . . ?
N10 Ni1 P18 83.98(2) . . ?
P2 Ni1 P18 167.986(11) . . ?
C3 P2 C22 106.35(5) . . ?
C3 P2 C19 107.19(5) . . ?
C22 P2 C19 106.23(5) . . ?
C3 P2 Ni1 99.55(3) . . ?
C22 P2 Ni1 119.59(3) . . ?
C19 P2 Ni1 116.63(4) . . ?
C4 C3 C9 120.61(9) . . ?
C4 C3 P2 127.58(8) . . ?
C9 C3 P2 111.73(7) . . ?
C5 C4 C3 121.95(9) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C7 C5 C4 117.00(9) . . ?
C7 C5 C6 121.35(9) . . ?
C4 C5 C6 121.60(9) . . ?
C8 C7 C5 122.43(10) . . ?
C8 C7 H7 118.8 . . ?
C5 C7 H7 118.8 . . ?
C7 C8 C9 120.76(9) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N10 C9 C8 125.47(9) . . ?
N10 C9 C3 117.18(8) . . ?
C8 C9 C3 117.22(9) . . ?
C11 N10 C9 121.30(8) . . ?
C11 N10 Ni1 119.06(6) . . ?
C9 N10 Ni1 119.64(6) . . ?
N10 C11 C12 125.28(9) . . ?
N10 C11 C17 117.27(8) . . ?
C12 C11 C17 117.28(9) . . ?
C13 C12 C11 120.68(9) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 122.56(9) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C16 C14 C13 116.88(9) . . ?
C16 C14 C15 121.72(9) . . ?
C13 C14 C15 121.32(9) . . ?
C14 C16 C17 121.80(9) . . ?
C14 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C11 120.80(9) . . ?
C16 C17 P18 126.91(7) . . ?
C11 C17 P18 112.22(7) . . ?
C17 P18 C25 105.59(5) . . ?
C17 P18 C28 107.31(5) . . ?
C25 P18 C28 105.48(5) . . ?
C17 P18 Ni1 98.65(3) . . ?
C25 P18 Ni1 123.23(3) . . ?
C28 P18 Ni1 115.00(4) . . ?
C20 C19 C21 111.19(9) . . ?
C20 C19 P2 109.77(7) . . ?
C21 C19 P2 113.17(8) . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
P2 C19 H19 107.5 . . ?
C23 C22 C24 111.15(9) . . ?
C23 C22 P2 108.21(7) . . ?
C24 C22 P2 111.29(8) . . ?
C23 C22 H22 108.7 . . ?
C24 C22 H22 108.7 . . ?
P2 C22 H22 108.7 . . ?
C26 C25 C27 110.95(9) . . ?
C26 C25 P18 109.23(7) . . ?
C27 C25 P18 111.71(8) . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
P18 C25 H25 108.3 . . ?
C30 C28 C29 111.31(10) . . ?
C30 C28 P18 110.53(8) . . ?
C29 C28 P18 112.90(8) . . ?
C30 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
P18 C28 H28 107.3 . . ?
O31A Ni1A N10A 178.8(9) . . ?
O31A Ni1A P18A 96.2(6) . . ?
N10A Ni1A P18A 84.8(3) . . ?
O31A Ni1A P2A 94.4(6) . . ?
N10A Ni1A P2A 84.6(3) . . ?
P18A Ni1A P2A 169.4(3) . . ?
C22A P2A C3A 106.6(6) . . ?
C22A P2A C19A 106.8(5) . . ?
C3A P2A C19A 102.9(7) . . ?
C22A P2A Ni1A 125.2(5) . . ?
C3A P2A Ni1A 99.7(4) . . ?
C19A P2A Ni1A 113.0(4) . . ?
C4A C3A C9A 120.2(9) . . ?
C4A C3A P2A 126.9(7) . . ?
C9A C3A P2A 111.7(7) . . ?
C5A C4A C3A 121.1(10) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C4A C5A C7A 118.5(10) . . ?
C4A C5A C6A 120.6(11) . . ?
C7A C5A C6A 121.0(12) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A C5A 121.7(11) . . ?
C8A C7A H7A 119.2 . . ?
C5A C7A H7A 119.2 . . ?
C7A C8A C9A 120.8(10) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
N10A C9A C8A 123.7(8) . . ?
N10A C9A C3A 118.0(8) . . ?
C8A C9A C3A 117.6(9) . . ?
C11A N10A C9A 121.0(8) . . ?
C11A N10A Ni1A 118.3(7) . . ?
C9A N10A Ni1A 120.4(6) . . ?
N10A C11A C12A 123.6(8) . . ?
N10A C11A C17A 118.3(8) . . ?
C12A C11A C17A 117.8(9) . . ?
C13A C12A C11A 118.6(10) . . ?
C13A C12A H12A 120.7 . . ?
C11A C12A H12A 120.7 . . ?
C12A C13A C14A 124.7(12) . . ?
C12A C13A H13A 117.6 . . ?
C14A C13A H13A 117.6 . . ?
C13A C14A C16A 116.2(11) . . ?
C13A C14A C15A 122.0(11) . . ?
C16A C14A C15A 121.6(10) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17A C16A C14A 120.5(9) . . ?
C17A C16A H16A 119.7 . . ?
C14A C16A H16A 119.7 . . ?
C16A C17A C11A 121.6(8) . . ?
C16A C17A P18A 127.2(7) . . ?
C11A C17A P18A 111.2(7) . . ?
C17A P18A C25A 106.5(6) . . ?
C17A P18A C28A 106.7(7) . . ?
C25A P18A C28A 104.9(5) . . ?
C17A P18A Ni1A 98.8(4) . . ?
C25A P18A Ni1A 121.0(5) . . ?
C28A P18A Ni1A 117.4(4) . . ?
C21A C19A C20A 111.3(13) . . ?
C21A C19A P2A 111.3(10) . . ?
C20A C19A P2A 109.5(10) . . ?
C21A C19A H19A 108.2 . . ?
C20A C19A H19A 108.2 . . ?
P2A C19A H19A 108.2 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C24A C22A C23A 115.5(14) . . ?
C24A C22A P2A 132.3(12) . . ?
C23A C22A P2A 108.4(9) . . ?
C24A C22A H22A 96.4 . . ?
C23A C22A H22A 96.5 . . ?
P2A C22A H22A 96.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26A C25A C27A 108.9(12) . . ?
C26A C25A P18A 109.6(10) . . ?
C27A C25A P18A 112.5(11) . . ?
C26A C25A H25A 108.6 . . ?
C27A C25A H25A 108.6 . . ?
P18A C25A H25A 108.6 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C30A C28A C29A 110.4(13) . . ?
C30A C28A P18A 111.2(9) . . ?
C29A C28A P18A 112.5(11) . . ?
C30A C28A H28A 107.5 . . ?
C29A C28A H28A 107.5 . . ?
P18A C28A H28A 107.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
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 O31 1.8634(9) . ?
Ni1 N10 1.9125(8) . ?
Ni1 P2 2.1883(4) . ?
Ni1 P18 2.2025(4) . ?
P2 C3 1.8025(10) . ?
P2 C22 1.8345(11) . ?
P2 C19 1.8447(11) . ?
C3 C4 1.3931(14) . ?
C3 C9 1.4151(13) . ?
C4 C5 1.3921(14) . ?
C4 H4 0.9500 . ?
C5 C7 1.3904(15) . ?
C5 C6 1.5101(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.3869(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.4037(14) . ?
C8 H8 0.9500 . ?
C9 N10 1.3961(13) . ?
N10 C11 1.3930(13) . ?
C11 C12 1.4069(14) . ?
C11 C17 1.4070(13) . ?
C12 C13 1.3827(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.3935(14) . ?
C13 H13 0.9500 . ?
C14 C16 1.3909(14) . ?
C14 C15 1.5056(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3972(14) . ?
C16 H16 0.9500 . ?
C17 P18 1.8034(10) . ?
P18 C25 1.8402(11) . ?
P18 C28 1.8438(11) . ?
C19 C20 1.5266(16) . ?
C19 C21 1.5270(15) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5225(15) . ?
C22 C24 1.5377(15) . ?
C22 H22 1.0000 . ?
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 C26 1.5241(15) . ?
C25 C27 1.5350(15) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.5220(18) . ?
C28 C29 1.5291(16) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ni1A O31A 1.863(10) . ?
Ni1A N10A 1.916(8) . ?
Ni1A P18A 2.184(6) . ?
Ni1A P2A 2.209(6) . ?
P2A C22A 1.808(11) . ?
P2A C3A 1.820(10) . ?
P2A C19A 1.868(10) . ?
C3A C4A 1.402(13) . ?
C3A C9A 1.419(11) . ?
C4A C5A 1.387(13) . ?
C4A H4A 0.9500 . ?
C5A C7A 1.389(12) . ?
C5A C6A 1.505(15) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.384(13) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.409(13) . ?
C8A H8A 0.9500 . ?
C9A N10A 1.393(11) . ?
N10A C11A 1.390(11) . ?
C11A C12A 1.403(12) . ?
C11A C17A 1.417(11) . ?
C12A C13A 1.383(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.386(12) . ?
C13A H13A 0.9500 . ?
C14A C16A 1.405(13) . ?
C14A C15A 1.505(14) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.388(13) . ?
C16A H16A 0.9500 . ?
C17A P18A 1.811(10) . ?
P18A C25A 1.843(11) . ?
P18A C28A 1.846(10) . ?
C19A C21A 1.523(13) . ?
C19A C20A 1.530(16) . ?
C19A H19A 1.0000 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A C24A 1.516(15) . ?
C22A C23A 1.526(13) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A C26A 1.533(13) . ?
C25A C27A 1.552(13) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C30A 1.519(15) . ?
C28A C29A 1.534(14) . ?
C28A H28A 1.0000 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
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
O31 Ni1 P2 C3 -158.20(5) . . . . ?
N10 Ni1 P2 C3 21.90(4) . . . . ?
P18 Ni1 P2 C3 13.51(7) . . . . ?
O31 Ni1 P2 C22 -43.13(5) . . . . ?
N10 Ni1 P2 C22 136.97(5) . . . . ?
P18 Ni1 P2 C22 128.59(7) . . . . ?
O31 Ni1 P2 C19 86.99(5) . . . . ?
N10 Ni1 P2 C19 -92.91(5) . . . . ?
P18 Ni1 P2 C19 -101.30(7) . . . . ?
C22 P2 C3 C4 33.29(10) . . . . ?
C19 P2 C3 C4 -80.02(10) . . . . ?
Ni1 P2 C3 C4 158.12(8) . . . . ?
C22 P2 C3 C9 -143.61(7) . . . . ?
C19 P2 C3 C9 103.08(8) . . . . ?
Ni1 P2 C3 C9 -18.78(7) . . . . ?
C9 C3 C4 C5 -0.87(15) . . . . ?
P2 C3 C4 C5 -177.53(8) . . . . ?
C3 C4 C5 C7 -0.64(15) . . . . ?
C3 C4 C5 C6 176.83(9) . . . . ?
C4 C5 C7 C8 1.61(15) . . . . ?
C6 C5 C7 C8 -175.86(10) . . . . ?
C5 C7 C8 C9 -1.07(16) . . . . ?
C7 C8 C9 N10 175.17(9) . . . . ?
C7 C8 C9 C3 -0.48(15) . . . . ?
C4 C3 C9 N10 -174.61(9) . . . . ?
P2 C3 C9 N10 2.54(11) . . . . ?
C4 C3 C9 C8 1.41(14) . . . . ?
P2 C3 C9 C8 178.56(7) . . . . ?
C8 C9 N10 C11 24.70(15) . . . . ?
C3 C9 N10 C11 -159.64(9) . . . . ?
C8 C9 N10 Ni1 -155.56(8) . . . . ?
C3 C9 N10 Ni1 20.10(12) . . . . ?
O31 Ni1 N10 C11 151.7(7) . . . . ?
P2 Ni1 N10 C11 153.32(7) . . . . ?
P18 Ni1 N10 C11 -28.43(7) . . . . ?
O31 Ni1 N10 C9 -28.1(8) . . . . ?
P2 Ni1 N10 C9 -26.43(7) . . . . ?
P18 Ni1 N10 C9 151.82(7) . . . . ?
C9 N10 C11 C12 27.20(15) . . . . ?
Ni1 N10 C11 C12 -152.54(8) . . . . ?
C9 N10 C11 C17 -157.73(9) . . . . ?
Ni1 N10 C11 C17 22.53(12) . . . . ?
N10 C11 C12 C13 174.71(9) . . . . ?
C17 C11 C12 C13 -0.36(14) . . . . ?
C11 C12 C13 C14 0.14(16) . . . . ?
C12 C13 C14 C16 0.52(15) . . . . ?
C12 C13 C14 C15 -176.27(10) . . . . ?
C13 C14 C16 C17 -0.97(15) . . . . ?
C15 C14 C16 C17 175.81(9) . . . . ?
C14 C16 C17 C11 0.77(15) . . . . ?
C14 C16 C17 P18 -175.74(8) . . . . ?
N10 C11 C17 C16 -175.56(9) . . . . ?
C12 C11 C17 C16 -0.08(14) . . . . ?
N10 C11 C17 P18 1.43(11) . . . . ?
C12 C11 C17 P18 176.90(7) . . . . ?
C16 C17 P18 C25 29.59(10) . . . . ?
C11 C17 P18 C25 -147.17(7) . . . . ?
C16 C17 P18 C28 -82.57(10) . . . . ?
C11 C17 P18 C28 100.67(8) . . . . ?
C16 C17 P18 Ni1 157.75(8) . . . . ?
C11 C17 P18 Ni1 -19.01(7) . . . . ?
O31 Ni1 P18 C17 -157.10(5) . . . . ?
N10 Ni1 P18 C17 22.90(4) . . . . ?
P2 Ni1 P18 C17 31.29(7) . . . . ?
O31 Ni1 P18 C25 -41.98(6) . . . . ?
N10 Ni1 P18 C25 138.03(5) . . . . ?
P2 Ni1 P18 C25 146.41(7) . . . . ?
O31 Ni1 P18 C28 89.12(5) . . . . ?
N10 Ni1 P18 C28 -90.87(5) . . . . ?
P2 Ni1 P18 C28 -82.48(7) . . . . ?
C3 P2 C19 C20 -62.90(9) . . . . ?
C22 P2 C19 C20 -176.28(8) . . . . ?
Ni1 P2 C19 C20 47.56(8) . . . . ?
C3 P2 C19 C21 61.98(9) . . . . ?
C22 P2 C19 C21 -51.41(9) . . . . ?
Ni1 P2 C19 C21 172.43(7) . . . . ?
C3 P2 C22 C23 67.05(8) . . . . ?
C19 P2 C22 C23 -178.98(7) . . . . ?
Ni1 P2 C22 C23 -44.38(8) . . . . ?
C3 P2 C22 C24 -170.54(7) . . . . ?
C19 P2 C22 C24 -56.58(8) . . . . ?
Ni1 P2 C22 C24 78.02(8) . . . . ?
C17 P18 C25 C26 69.33(8) . . . . ?
C28 P18 C25 C26 -177.22(8) . . . . ?
Ni1 P18 C25 C26 -42.35(9) . . . . ?
C17 P18 C25 C27 -167.54(7) . . . . ?
C28 P18 C25 C27 -54.10(8) . . . . ?
Ni1 P18 C25 C27 80.78(8) . . . . ?
C17 P18 C28 C30 -68.35(9) . . . . ?
C25 P18 C28 C30 179.41(8) . . . . ?
Ni1 P18 C28 C30 40.26(9) . . . . ?
C17 P18 C28 C29 57.07(9) . . . . ?
C25 P18 C28 C29 -55.17(9) . . . . ?
Ni1 P18 C28 C29 165.68(7) . . . . ?
O31A Ni1A P2A C22A -42.8(13) . . . . ?
N10A Ni1A P2A C22A 136.5(7) . . . . ?
P18A Ni1A P2A C22A 139.6(14) . . . . ?
O31A Ni1A P2A C3A -161.1(12) . . . . ?
N10A Ni1A P2A C3A 18.2(7) . . . . ?
P18A Ni1A P2A C3A 21.3(17) . . . . ?
O31A Ni1A P2A C19A 90.3(12) . . . . ?
N10A Ni1A P2A C19A -90.4(7) . . . . ?
P18A Ni1A P2A C19A -87.3(16) . . . . ?
C22A P2A C3A C4A 21.8(15) . . . . ?
C19A P2A C3A C4A -90.4(14) . . . . ?
Ni1A P2A C3A C4A 153.2(13) . . . . ?
C22A P2A C3A C9A -146.3(11) . . . . ?
C19A P2A C3A C9A 101.5(11) . . . . ?
Ni1A P2A C3A C9A -14.9(12) . . . . ?
C9A C3A C4A C5A -1(2) . . . . ?
P2A C3A C4A C5A -168.6(13) . . . . ?
C3A C4A C5A C7A -2(2) . . . . ?
C3A C4A C5A C6A 177.8(16) . . . . ?
C4A C5A C7A C8A 4(3) . . . . ?
C6A C5A C7A C8A -175.7(17) . . . . ?
C5A C7A C8A C9A -3(3) . . . . ?
C7A C8A C9A N10A 169.6(16) . . . . ?
C7A C8A C9A C3A -1(2) . . . . ?
C4A C3A C9A N10A -168.1(14) . . . . ?
P2A C3A C9A N10A 0.9(19) . . . . ?
C4A C3A C9A C8A 3(2) . . . . ?
P2A C3A C9A C8A 171.7(12) . . . . ?
C8A C9A N10A C11A 33(2) . . . . ?
C3A C9A N10A C11A -156.6(15) . . . . ?
C8A C9A N10A Ni1A -152.0(13) . . . . ?
C3A C9A N10A Ni1A 18(2) . . . . ?
O31A Ni1A N10A C11A -172(51) . . . . ?
P18A Ni1A N10A C11A -27.2(11) . . . . ?
P2A Ni1A N10A C11A 152.2(12) . . . . ?
O31A Ni1A N10A C9A 13(52) . . . . ?
P18A Ni1A N10A C9A 157.8(13) . . . . ?
P2A Ni1A N10A C9A -22.8(12) . . . . ?
C9A N10A C11A C12A 21(2) . . . . ?
Ni1A N10A C11A C12A -153.9(13) . . . . ?
C9A N10A C11A C17A -165.2(15) . . . . ?
Ni1A N10A C11A C17A 20(2) . . . . ?
N10A C11A C12A C13A 176.1(16) . . . . ?
C17A C11A C12A C13A 2(2) . . . . ?
C11A C12A C13A C14A -4(3) . . . . ?
C12A C13A C14A C16A 7(3) . . . . ?
C12A C13A C14A C15A -177.7(17) . . . . ?
C13A C14A C16A C17A -8(2) . . . . ?
C15A C14A C16A C17A 177.0(16) . . . . ?
C14A C16A C17A C11A 6(2) . . . . ?
C14A C16A C17A P18A -175.3(13) . . . . ?
N10A C11A C17A C16A -177.5(15) . . . . ?
C12A C11A C17A C16A -3(2) . . . . ?
N10A C11A C17A P18A 3.8(19) . . . . ?
C12A C11A C17A P18A 177.9(12) . . . . ?
C16A C17A P18A C25A 34.7(16) . . . . ?
C11A C17A P18A C25A -146.6(11) . . . . ?
C16A C17A P18A C28A -76.9(16) . . . . ?
C11A C17A P18A C28A 101.7(11) . . . . ?
C16A C17A P18A Ni1A 160.9(14) . . . . ?
C11A C17A P18A Ni1A -20.5(12) . . . . ?
O31A Ni1A P18A C17A -157.4(12) . . . . ?
N10A Ni1A P18A C17A 23.3(7) . . . . ?
P2A Ni1A P18A C17A 20.2(17) . . . . ?
O31A Ni1A P18A C25A -42.0(12) . . . . ?
N10A Ni1A P18A C25A 138.7(7) . . . . ?
P2A Ni1A P18A C25A 135.6(14) . . . . ?
O31A Ni1A P18A C28A 88.5(13) . . . . ?
N10A Ni1A P18A C28A -90.8(7) . . . . ?
P2A Ni1A P18A C28A -93.9(16) . . . . ?
C22A P2A C19A C21A -52.1(14) . . . . ?
C3A P2A C19A C21A 59.9(13) . . . . ?
Ni1A P2A C19A C21A 166.5(11) . . . . ?
C22A P2A C19A C20A -175.5(12) . . . . ?
C3A P2A C19A C20A -63.5(12) . . . . ?
Ni1A P2A C19A C20A 43.1(13) . . . . ?
C3A P2A C22A C24A -133.5(15) . . . . ?
C19A P2A C22A C24A -24.0(17) . . . . ?
Ni1A P2A C22A C24A 111.4(14) . . . . ?
C3A P2A C22A C23A 70.3(12) . . . . ?
C19A P2A C22A C23A 179.8(11) . . . . ?
Ni1A P2A C22A C23A -44.8(13) . . . . ?
C17A P18A C25A C26A 62.4(12) . . . . ?
C28A P18A C25A C26A 175.3(11) . . . . ?
Ni1A P18A C25A C26A -49.0(12) . . . . ?
C17A P18A C25A C27A -176.3(12) . . . . ?
C28A P18A C25A C27A -63.3(13) . . . . ?
Ni1A P18A C25A C27A 72.4(12) . . . . ?
C17A P18A C28A C30A -64.9(12) . . . . ?
C25A P18A C28A C30A -177.6(11) . . . . ?
Ni1A P18A C28A C30A 44.7(12) . . . . ?
C17A P18A C28A C29A 59.4(14) . . . . ?
C25A P18A C28A C29A -53.3(14) . . . . ?
Ni1A P18A C28A C29A 169.1(12) . . . . ?
