#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:02:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179167 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312869.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_4312869
loop_
_publ_author_name
'Calvin J. Curtis'
'Alex Miedaner'
'Rebecca Ciancanelli'
'William W. Ellis'
'Bruce C. Noll'
'M. Rakowski DuBois'
'Daniel L. DuBois'
_publ_contact_author_address
;
National Renewable Energy Laboratory
1617 Cole Boulevard
Golden, CO 80401-3393
USA
;
_publ_contact_author_email       Dan_Dubois@nrel.gov
_publ_contact_author_name        'Daniel L. DuBois'
_publ_contact_author_phone       '303 384 6171'
_publ_section_title
;
 [Ni(Et₂PCH₂NMeCH₂PEt₂)₂]²⁺ as a Functional Model for
 Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              216
_journal_page_last               227
_journal_paper_doi               10.1021/ic020610v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C58 H56 N8 Ni P4'
_chemical_formula_weight         1047.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.985(15)
_cell_angle_beta                 102.363(13)
_cell_angle_gamma                99.77(2)
_cell_formula_units_Z            2
_cell_length_a                   12.134(3)
_cell_length_b                   13.922(2)
_cell_length_c                   15.953(3)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.345
_cell_volume                     2566.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34233
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.8478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta. Cryst.(1995), A51, 33-38'
_exptl_crystal_colour            yellow-gold
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                9164
_reflns_number_total             12555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020610v_2.cif
_cod_data_source_block           bc375
_cod_database_code               4312869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.27178(2) 0.201380(19) 0.265152(18) 0.01607(8) Uani 1 1 d . . .
P1 P 0.43140(5) 0.30649(4) 0.30563(4) 0.01792(12) Uani 1 1 d . . .
P2 P 0.17826(5) 0.31838(4) 0.24389(4) 0.01800(12) Uani 1 1 d . . .
P3 P 0.27735(5) 0.07286(4) 0.18031(4) 0.01712(12) Uani 1 1 d . . .
P4 P 0.23476(5) 0.11357(4) 0.36231(4) 0.01686(12) Uani 1 1 d . . .
N1 N 0.45642(18) 0.36806(16) 0.15517(14) 0.0297(5) Uani 1 1 d . . .
N2 N 0.60822(17) 0.38425(14) 0.44832(13) 0.0256(4) Uani 1 1 d . . .
N3 N 0.12274(18) 0.39774(14) 0.38704(13) 0.0272(4) Uani 1 1 d . . .
N4 N -0.01557(17) 0.34392(15) 0.12504(13) 0.0291(5) Uani 1 1 d . . .
N5 N 0.19653(17) -0.05950(14) 0.02980(12) 0.0242(4) Uani 1 1 d . . .
N6 N 0.48814(16) 0.03002(15) 0.23861(13) 0.0249(4) Uani 1 1 d . . .
N7 N 0.36847(16) 0.06810(14) 0.50949(12) 0.0222(4) Uani 1 1 d . . .
N8 N 0.01066(16) 0.02532(14) 0.32865(13) 0.0235(4) Uani 1 1 d . . .
C1 C 0.51480(19) 0.33472(15) 0.22403(15) 0.0201(5) Uani 1 1 d . . .
C2 C 0.6267(2) 0.32060(19) 0.23012(17) 0.0307(6) Uani 1 1 d . . .
H2 H 0.6661 0.2967 0.2793 0.037 Uiso 1 1 calc R . .
C3 C 0.6804(2) 0.3417(2) 0.16359(17) 0.0337(6) Uani 1 1 d . . .
H3 H 0.7570 0.3327 0.1667 0.040 Uiso 1 1 calc R . .
C4 C 0.6204(2) 0.37592(19) 0.09295(17) 0.0320(6) Uani 1 1 d . . .
H4 H 0.6544 0.3908 0.0463 0.038 Uiso 1 1 calc R . .
C5 C 0.5100(2) 0.3880(2) 0.09200(17) 0.0332(6) Uani 1 1 d . . .
H5 H 0.4692 0.4119 0.0434 0.040 Uiso 1 1 calc R . .
C6 C 0.54778(18) 0.29906(16) 0.39885(14) 0.0188(4) Uani 1 1 d . . .
C7 C 0.56822(19) 0.20717(17) 0.41722(15) 0.0233(5) Uani 1 1 d . . .
H7 H 0.5241 0.1489 0.3808 0.028 Uiso 1 1 calc R . .
C8 C 0.6535(2) 0.20090(19) 0.48911(16) 0.0268(5) Uani 1 1 d . . .
H8 H 0.6693 0.1389 0.5024 0.032 Uiso 1 1 calc R . .
C9 C 0.7146(2) 0.28777(19) 0.54068(16) 0.0290(5) Uani 1 1 d . . .
H9 H 0.7730 0.2866 0.5907 0.035 Uiso 1 1 calc R . .
C10 C 0.6894(2) 0.37653(19) 0.51820(16) 0.0292(6) Uani 1 1 d . . .
H10 H 0.7319 0.4355 0.5543 0.035 Uiso 1 1 calc R . .
C11 C 0.39573(19) 0.42744(16) 0.33671(15) 0.0219(5) Uani 1 1 d . . .
H11A H 0.3861 0.4328 0.3970 0.026 Uiso 1 1 calc R . .
H11B H 0.4592 0.4811 0.3338 0.026 Uiso 1 1 calc R . .
C12 C 0.28372(19) 0.43730(15) 0.27459(15) 0.0213(5) Uani 1 1 d . . .
H12A H 0.3017 0.4605 0.2216 0.026 Uiso 1 1 calc R . .
H12B H 0.2489 0.4873 0.3028 0.026 Uiso 1 1 calc R . .
C13 C 0.07889(19) 0.33301(16) 0.31428(14) 0.0200(5) Uani 1 1 d . . .
C14 C -0.0303(2) 0.27321(17) 0.29721(17) 0.0257(5) Uani 1 1 d . . .
H14 H -0.0581 0.2270 0.2456 0.031 Uiso 1 1 calc R . .
C15 C -0.0975(2) 0.28204(19) 0.35644(18) 0.0315(6) Uani 1 1 d . . .
H15 H -0.1724 0.2427 0.3460 0.038 Uiso 1 1 calc R . .
C16 C -0.0533(2) 0.3493(2) 0.43108(19) 0.0376(7) Uani 1 1 d . . .
H16 H -0.0976 0.3573 0.4728 0.045 Uiso 1 1 calc R . .
C17 C 0.0555(2) 0.4044(2) 0.44396(18) 0.0361(6) Uani 1 1 d . . .
H17 H 0.0853 0.4498 0.4959 0.043 Uiso 1 1 calc R . .
C18 C 0.0967(2) 0.34243(15) 0.13825(15) 0.0209(5) Uani 1 1 d . . .
C19 C 0.1564(2) 0.35551(17) 0.07301(16) 0.0277(5) Uani 1 1 d . . .
H19 H 0.2360 0.3535 0.0838 0.033 Uiso 1 1 calc R . .
C20 C 0.0983(2) 0.37133(19) -0.00717(17) 0.0337(6) Uani 1 1 d . . .
H20 H 0.1375 0.3805 -0.0522 0.040 Uiso 1 1 calc R . .
C21 C -0.0178(2) 0.3737(2) -0.02107(17) 0.0374(6) Uani 1 1 d . . .
H21 H -0.0600 0.3850 -0.0754 0.045 Uiso 1 1 calc R . .
C22 C -0.0700(2) 0.3591(2) 0.04614(18) 0.0385(7) Uani 1 1 d . . .
H22 H -0.1498 0.3599 0.0363 0.046 Uiso 1 1 calc R . .
C23 C 0.19938(19) 0.03395(16) 0.06572(14) 0.0204(5) Uani 1 1 d . . .
C24 C 0.1441(2) 0.09865(17) 0.02053(15) 0.0238(5) Uani 1 1 d . . .
H24 H 0.1472 0.1632 0.0482 0.029 Uiso 1 1 calc R . .
C25 C 0.0841(2) 0.06907(19) -0.06540(15) 0.0278(5) Uani 1 1 d . . .
H25 H 0.0474 0.1132 -0.0977 0.033 Uiso 1 1 calc R . .
C26 C 0.0794(2) -0.02610(19) -0.10250(16) 0.0291(6) Uani 1 1 d . . .
H26 H 0.0379 -0.0496 -0.1607 0.035 Uiso 1 1 calc R . .
C27 C 0.1364(2) -0.08647(19) -0.05289(16) 0.0277(5) Uani 1 1 d . . .
H27 H 0.1328 -0.1517 -0.0792 0.033 Uiso 1 1 calc R . .
C28 C 0.42322(18) 0.05985(15) 0.17073(14) 0.0185(4) Uani 1 1 d . . .
C29 C 0.4674(2) 0.08956(17) 0.10150(15) 0.0244(5) Uani 1 1 d . . .
H29 H 0.4197 0.1100 0.0541 0.029 Uiso 1 1 calc R . .
C30 C 0.5816(2) 0.08871(18) 0.10304(16) 0.0279(5) Uani 1 1 d . . .
H30 H 0.6134 0.1085 0.0566 0.033 Uiso 1 1 calc R . .
C31 C 0.6486(2) 0.05884(18) 0.17285(16) 0.0277(5) Uani 1 1 d . . .
H31 H 0.7276 0.0584 0.1759 0.033 Uiso 1 1 calc R . .
C32 C 0.5984(2) 0.02965(19) 0.23817(17) 0.0300(6) Uani 1 1 d . . .
H32 H 0.6446 0.0080 0.2857 0.036 Uiso 1 1 calc R . .
C33 C 0.22813(19) -0.03701(16) 0.22912(14) 0.0203(5) Uani 1 1 d . . .
H33A H 0.1443 -0.0605 0.2059 0.024 Uiso 1 1 calc R . .
H33B H 0.2673 -0.0905 0.2130 0.024 Uiso 1 1 calc R . .
C34 C 0.25413(19) -0.01294(15) 0.32793(14) 0.0197(5) Uani 1 1 d . . .
H34A H 0.3343 -0.0188 0.3529 0.024 Uiso 1 1 calc R . .
H34B H 0.2022 -0.0611 0.3505 0.024 Uiso 1 1 calc R . .
C35 C 0.32810(18) 0.14259(16) 0.47351(14) 0.0203(5) Uani 1 1 d . . .
C36 C 0.3577(2) 0.23908(17) 0.51533(15) 0.0244(5) Uani 1 1 d . . .
H36 H 0.3288 0.2899 0.4877 0.029 Uiso 1 1 calc R . .
C37 C 0.4300(2) 0.2608(2) 0.59780(16) 0.0320(6) Uani 1 1 d . . .
H37 H 0.4497 0.3262 0.6279 0.038 Uiso 1 1 calc R . .
C38 C 0.4728(2) 0.1852(2) 0.63534(16) 0.0320(6) Uani 1 1 d . . .
H38 H 0.5229 0.1975 0.6916 0.038 Uiso 1 1 calc R . .
C39 C 0.4406(2) 0.09134(19) 0.58880(16) 0.0275(5) Uani 1 1 d . . .
H39 H 0.4713 0.0400 0.6144 0.033 Uiso 1 1 calc R . .
C40 C 0.09265(18) 0.08934(15) 0.38911(14) 0.0184(4) Uani 1 1 d . . .
C41 C 0.0696(2) 0.13576(17) 0.46340(15) 0.0236(5) Uani 1 1 d . . .
H41 H 0.1283 0.1823 0.5038 0.028 Uiso 1 1 calc R . .
C42 C -0.0401(2) 0.11312(18) 0.47755(16) 0.0278(5) Uani 1 1 d . . .
H42 H -0.0571 0.1430 0.5283 0.033 Uiso 1 1 calc R . .
C43 C -0.1244(2) 0.04640(18) 0.41674(16) 0.0272(5) Uani 1 1 d . . .
H43 H -0.2003 0.0294 0.4247 0.033 Uiso 1 1 calc R . .
C44 C -0.0950(2) 0.00520(18) 0.34409(17) 0.0283(5) Uani 1 1 d . . .
H44 H -0.1532 -0.0403 0.3023 0.034 Uiso 1 1 calc R . .
C45 C 0.8603(2) 0.61425(19) 0.30727(17) 0.0351(6) Uani 1 1 d . . .
C46 C 0.9357(3) 0.5600(2) 0.28017(18) 0.0380(7) Uani 1 1 d . . .
H46 H 0.9226 0.4908 0.2808 0.046 Uiso 1 1 calc R . .
C47 C 1.0289(3) 0.6041(2) 0.25252(18) 0.0389(7) Uani 1 1 d . . .
H47 H 1.0789 0.5653 0.2339 0.047 Uiso 1 1 calc R . .
C48 C 1.0507(2) 0.7050(2) 0.25153(17) 0.0374(6) Uani 1 1 d . . .
H48 H 1.1155 0.7356 0.2328 0.045 Uiso 1 1 calc R . .
C49 C 0.9763(3) 0.7606(2) 0.27830(18) 0.0391(7) Uani 1 1 d . . .
H49 H 0.9898 0.8297 0.2777 0.047 Uiso 1 1 calc R . .
C50 C 0.8828(3) 0.7155(2) 0.30572(18) 0.0383(7) Uani 1 1 d . . .
H50 H 0.8326 0.7543 0.3240 0.046 Uiso 1 1 calc R . .
C51 C 0.7576(3) 0.5658(2) 0.3373(2) 0.0513(8) Uani 1 1 d . . .
H51A H 0.7482 0.6079 0.3874 0.077 Uiso 1 1 calc R . .
H51B H 0.7695 0.5018 0.3538 0.077 Uiso 1 1 calc R . .
H51C H 0.6883 0.5562 0.2902 0.077 Uiso 1 1 calc R . .
C52 C 0.5597(2) 0.7523(2) 0.12188(17) 0.0334(6) Uani 1 1 d . . .
C53 C 0.4678(2) 0.79976(19) 0.10704(16) 0.0340(6) Uani 1 1 d . . .
H53 H 0.4783 0.8632 0.0896 0.041 Uiso 1 1 calc R . .
C54 C 0.3602(2) 0.7569(2) 0.11701(17) 0.0365(6) Uani 1 1 d . . .
H54 H 0.2978 0.7904 0.1057 0.044 Uiso 1 1 calc R . .
C55 C 0.3447(2) 0.6655(2) 0.14343(18) 0.0380(6) Uani 1 1 d . . .
H55 H 0.2717 0.6358 0.1510 0.046 Uiso 1 1 calc R . .
C56 C 0.4364(3) 0.6172(2) 0.15883(19) 0.0403(7) Uani 1 1 d . . .
H56 H 0.4259 0.5541 0.1768 0.048 Uiso 1 1 calc R . .
C57 C 0.5420(2) 0.6600(2) 0.14832(18) 0.0366(6) Uani 1 1 d . . .
H57 H 0.6040 0.6260 0.1593 0.044 Uiso 1 1 calc R . .
C58 C 0.6750(3) 0.7966(2) 0.1077(2) 0.0527(8) Uani 1 1 d . . .
H58A H 0.7361 0.7804 0.1517 0.079 Uiso 1 1 calc R . .
H58B H 0.6831 0.8683 0.1122 0.079 Uiso 1 1 calc R . .
H58C H 0.6808 0.7699 0.0498 0.079 Uiso 1 1 calc R . .
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'
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
P4 Ni1 P3 91.23(3) . . ?
P4 Ni1 P1 114.06(3) . . ?
P3 Ni1 P1 114.47(3) . . ?
P4 Ni1 P2 116.78(3) . . ?
P3 Ni1 P2 131.32(3) . . ?
P1 Ni1 P2 90.59(3) . . ?
C6 P1 C1 100.62(10) . . ?
C6 P1 C11 102.29(10) . . ?
C1 P1 C11 101.83(10) . . ?
C6 P1 Ni1 123.67(8) . . ?
C1 P1 Ni1 118.40(7) . . ?
C11 P1 Ni1 107.02(8) . . ?
C13 P2 C18 102.33(10) . . ?
C13 P2 C12 102.63(10) . . ?
C18 P2 C12 98.20(10) . . ?
C13 P2 Ni1 115.37(7) . . ?
C18 P2 Ni1 126.82(7) . . ?
C12 P2 Ni1 107.90(8) . . ?
C28 P3 C23 99.19(10) . . ?
C28 P3 C33 103.20(10) . . ?
C23 P3 C33 101.01(10) . . ?
C28 P3 Ni1 114.61(7) . . ?
C23 P3 Ni1 127.85(8) . . ?
C33 P3 Ni1 107.90(7) . . ?
C40 P4 C35 99.28(10) . . ?
C40 P4 C34 101.97(10) . . ?
C35 P4 C34 101.80(10) . . ?
C40 P4 Ni1 123.47(7) . . ?
C35 P4 Ni1 119.70(7) . . ?
C34 P4 Ni1 107.45(7) . . ?
C5 N1 C1 117.7(2) . . ?
C10 N2 C6 116.7(2) . . ?
C13 N3 C17 117.0(2) . . ?
C18 N4 C22 117.5(2) . . ?
C27 N5 C23 116.2(2) . . ?
C32 N6 C28 117.6(2) . . ?
C39 N7 C35 116.9(2) . . ?
C44 N8 C40 117.1(2) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 P1 114.04(16) . . ?
C2 C1 P1 124.15(19) . . ?
C1 C2 C3 119.4(2) . . ?
C4 C3 C2 118.8(2) . . ?
C5 C4 C3 118.2(2) . . ?
N1 C5 C4 124.1(2) . . ?
N2 C6 C7 122.6(2) . . ?
N2 C6 P1 117.93(17) . . ?
C7 C6 P1 119.48(17) . . ?
C8 C7 C6 119.8(2) . . ?
C9 C8 C7 117.9(2) . . ?
C8 C9 C10 119.0(2) . . ?
N2 C10 C9 124.0(2) . . ?
C12 C11 P1 109.39(15) . . ?
C11 C12 P2 111.90(15) . . ?
N3 C13 C14 122.6(2) . . ?
N3 C13 P2 115.32(17) . . ?
C14 C13 P2 121.78(18) . . ?
C15 C14 C13 119.1(2) . . ?
C16 C15 C14 118.6(2) . . ?
C17 C16 C15 118.9(2) . . ?
N3 C17 C16 123.8(3) . . ?
N4 C18 C19 121.9(2) . . ?
N4 C18 P2 120.67(17) . . ?
C19 C18 P2 117.41(17) . . ?
C20 C19 C18 119.3(2) . . ?
C19 C20 C21 119.1(2) . . ?
C22 C21 C20 117.8(2) . . ?
N4 C22 C21 124.4(2) . . ?
N5 C23 C24 122.5(2) . . ?
N5 C23 P3 117.64(17) . . ?
C24 C23 P3 119.81(17) . . ?
C23 C24 C25 119.9(2) . . ?
C26 C25 C24 118.2(2) . . ?
C25 C26 C27 118.4(2) . . ?
N5 C27 C26 124.7(2) . . ?
N6 C28 C29 122.0(2) . . ?
N6 C28 P3 115.87(16) . . ?
C29 C28 P3 121.73(17) . . ?
C30 C29 C28 119.0(2) . . ?
C31 C30 C29 119.1(2) . . ?
C30 C31 C32 118.4(2) . . ?
N6 C32 C31 123.8(2) . . ?
C34 C33 P3 110.98(15) . . ?
C33 C34 P4 111.33(15) . . ?
N7 C35 C36 122.4(2) . . ?
N7 C35 P4 117.72(16) . . ?
C36 C35 P4 119.78(18) . . ?
C37 C36 C35 119.6(2) . . ?
C38 C37 C36 118.6(2) . . ?
C39 C38 C37 118.2(2) . . ?
N7 C39 C38 124.2(2) . . ?
N8 C40 C41 122.2(2) . . ?
N8 C40 P4 114.28(16) . . ?
C41 C40 P4 123.42(17) . . ?
C42 C41 C40 119.2(2) . . ?
C43 C42 C41 119.1(2) . . ?
C44 C43 C42 118.1(2) . . ?
N8 C44 C43 124.2(2) . . ?
C46 C45 C50 117.5(3) . . ?
C46 C45 C51 121.5(3) . . ?
C50 C45 C51 121.0(3) . . ?
C47 C46 C45 121.4(3) . . ?
C46 C47 C48 120.5(3) . . ?
C47 C48 C49 119.0(3) . . ?
C50 C49 C48 120.0(3) . . ?
C49 C50 C45 121.5(3) . . ?
C53 C52 C57 117.9(3) . . ?
C53 C52 C58 121.8(3) . . ?
C57 C52 C58 120.3(3) . . ?
C52 C53 C54 121.6(3) . . ?
C55 C54 C53 119.5(3) . . ?
C54 C55 C56 119.5(3) . . ?
C57 C56 C55 120.5(3) . . ?
C56 C57 C52 121.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P4 2.1461(7) . ?
Ni1 P3 2.1478(7) . ?
Ni1 P1 2.1483(9) . ?
Ni1 P2 2.1526(7) . ?
P1 C6 1.844(2) . ?
P1 C1 1.846(2) . ?
P1 C11 1.853(2) . ?
P2 C13 1.836(2) . ?
P2 C18 1.857(2) . ?
P2 C12 1.861(2) . ?
P3 C28 1.846(2) . ?
P3 C23 1.847(2) . ?
P3 C33 1.855(2) . ?
P4 C40 1.849(2) . ?
P4 C35 1.851(2) . ?
P4 C34 1.858(2) . ?
N1 C5 1.339(3) . ?
N1 C1 1.345(3) . ?
N2 C10 1.347(3) . ?
N2 C6 1.353(3) . ?
N3 C13 1.341(3) . ?
N3 C17 1.350(3) . ?
N4 C18 1.337(3) . ?
N4 C22 1.346(3) . ?
N5 C27 1.344(3) . ?
N5 C23 1.358(3) . ?
N6 C32 1.340(3) . ?
N6 C28 1.343(3) . ?
N7 C39 1.348(3) . ?
N7 C35 1.350(3) . ?
N8 C44 1.346(3) . ?
N8 C40 1.350(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.375(4) . ?
C6 C7 1.392(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.387(4) . ?
C11 C12 1.537(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.380(4) . ?
C16 C17 1.372(4) . ?
C18 C19 1.400(3) . ?
C19 C20 1.381(4) . ?
C20 C21 1.386(4) . ?
C21 C22 1.372(4) . ?
C23 C24 1.383(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.383(4) . ?
C28 C29 1.397(3) . ?
C29 C30 1.383(3) . ?
C30 C31 1.378(4) . ?
C31 C32 1.378(3) . ?
C33 C34 1.529(3) . ?
C35 C36 1.388(3) . ?
C36 C37 1.387(3) . ?
C37 C38 1.386(4) . ?
C38 C39 1.382(3) . ?
C40 C41 1.394(3) . ?
C41 C42 1.387(3) . ?
C42 C43 1.384(4) . ?
C43 C44 1.381(3) . ?
C45 C46 1.390(4) . ?
C45 C50 1.393(4) . ?
C45 C51 1.508(4) . ?
C46 C47 1.373(4) . ?
C47 C48 1.387(4) . ?
C48 C49 1.389(4) . ?
C49 C50 1.378(4) . ?
C52 C53 1.380(4) . ?
C52 C57 1.392(4) . ?
C52 C58 1.503(4) . ?
C53 C54 1.389(4) . ?
C54 C55 1.377(4) . ?
C55 C56 1.386(4) . ?
C56 C57 1.370(4) . ?
