#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/23/4102395.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_4102395
loop_
_publ_author_name
'Alexandra Velian'
'Sibo Lin'
'Alexander J. M. Miller'
'Michael W. Day'
'Theodor Agapie'
_publ_section_title
;
 Synthesis and C-C Coupling Reactivity of a Dinuclear NiI-NiI Complex
 Supported by a Terphenyl Diphosphine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6296
_journal_page_last               6297
_journal_paper_doi               10.1021/ja101699a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C42 H48 Ni2 P2, 0.5(C6 H14)'
_chemical_formula_sum            'C45 H55 Ni2 P2'
_chemical_formula_weight         775.25
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.066(2)
_cell_angle_beta                 97.410(2)
_cell_angle_gamma                115.216(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7255(5)
_cell_length_b                   13.1876(5)
_cell_length_c                   14.7366(6)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.58
_cell_measurement_theta_min      2.51
_cell_volume                     1914.32(14)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 20 settings'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100529
_diffrn_reflns_theta_full        39.07
_diffrn_reflns_theta_max         39.07
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.747
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     662
_refine_ls_number_reflns         21223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.747
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0334
_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/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                15271
_reflns_number_total             21223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101699a_si_004.cif
_cod_data_source_block           av16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Sigma' changed to 'sigma'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1914.32(13)
_cod_database_code               4102395
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
Ni1 Ni 0.124928(12) 0.232434(12) 0.223068(10) 0.01199(3) Uani 1 1 d
Ni2 Ni 0.298814(12) 0.234580(12) 0.335704(9) 0.01177(3) Uani 1 1 d
P1 P 0.00935(2) 0.31873(2) 0.197993(19) 0.01274(5) Uani 1 1 d
P2 P 0.35188(2) 0.11165(3) 0.379706(19) 0.01237(5) Uani 1 1 d
C1 C 0.12431(10) 0.44729(9) 0.17276(7) 0.01454(19) Uani 1 1 d
C2 C 0.09858(11) 0.53411(10) 0.15132(8) 0.0194(2) Uani 1 1 d
C3 C 0.19828(12) 0.63658(11) 0.14792(8) 0.0214(2) Uani 1 1 d
C4 C 0.32684(11) 0.65616(10) 0.16717(8) 0.0201(2) Uani 1 1 d
C5 C 0.35390(11) 0.57067(10) 0.18797(8) 0.0172(2) Uani 1 1 d
C6 C 0.25385(10) 0.46553(9) 0.18912(7) 0.01363(19) Uani 1 1 d
C7 C 0.28078(9) 0.36946(9) 0.20436(7) 0.01265(18) Uani 1 1 d
C8 C 0.37778(10) 0.39184(10) 0.28983(8) 0.01381(19) Uani 1 1 d
C9 C 0.44390(10) 0.32266(10) 0.28383(7) 0.01405(19) Uani 1 1 d
C10 C 0.37327(9) 0.20369(9) 0.21847(7) 0.01277(18) Uani 1 1 d
C11 C 0.25418(10) 0.16984(10) 0.14652(7) 0.01375(19) Uani 1 1 d
C12 C 0.23037(9) 0.25969(9) 0.12688(8) 0.01318(19) Uani 1 1 d
C13 C 0.43122(9) 0.12140(9) 0.21495(7) 0.01381(19) Uani 1 1 d
C14 C 0.48128(10) 0.09041(10) 0.13750(8) 0.0172(2) Uani 1 1 d
C15 C 0.54622(10) 0.02398(10) 0.13994(8) 0.0191(2) Uani 1 1 d
C16 C 0.56384(10) -0.01005(10) 0.21927(9) 0.0193(2) Uani 1 1 d
C17 C 0.51131(10) 0.01728(10) 0.29500(8) 0.0175(2) Uani 1 1 d
C18 C 0.44161(9) 0.08080(9) 0.29256(7) 0.01414(19) Uani 1 1 d
C19 C -0.13911(10) 0.22659(10) 0.09312(8) 0.0161(2) Uani 1 1 d
C20 C -0.10269(12) 0.18187(11) 0.00117(8) 0.0198(2) Uani 1 1 d
C21 C -0.22687(11) 0.28182(12) 0.07396(9) 0.0213(2) Uani 1 1 d
C22 C -0.04445(10) 0.39049(10) 0.29635(8) 0.0165(2) Uani 1 1 d
C23 C -0.15204(11) 0.29806(11) 0.32404(9) 0.0206(2) Uani 1 1 d
C24 C 0.07262(12) 0.47781(12) 0.38483(9) 0.0233(2) Uani 1 1 d
C25 C 0.46297(9) 0.16072(10) 0.50092(7) 0.0151(2) Uani 1 1 d
C26 C 0.39147(11) 0.16803(12) 0.57983(8) 0.0200(2) Uani 1 1 d
C27 C 0.58348(11) 0.28034(12) 0.52068(9) 0.0230(2) Uani 1 1 d
C28 C 0.21705(9) -0.03793(10) 0.36274(8) 0.01399(19) Uani 1 1 d
C29 C 0.13635(11) -0.09859(11) 0.25630(8) 0.0186(2) Uani 1 1 d
C30 C 0.25868(11) -0.12092(11) 0.39570(9) 0.0181(2) Uani 1 1 d
C31 C -0.00157(9) 0.09510(9) 0.24308(7) 0.01256(18) Uani 1 1 d
C32 C -0.08983(10) -0.00412(10) 0.16019(8) 0.0155(2) Uani 1 1 d
C33 C -0.18164(10) -0.11035(10) 0.16628(8) 0.0173(2) Uani 1 1 d
C34 C -0.18655(10) -0.12084(10) 0.25692(8) 0.0181(2) Uani 1 1 d
C35 C -0.10146(10) -0.02412(10) 0.34016(8) 0.0159(2) Uani 1 1 d
C36 C -0.01067(9) 0.08385(9) 0.33494(7) 0.01288(19) Uani 1 1 d
C37 C 0.07628(9) 0.18792(9) 0.42459(7) 0.01325(19) Uani 1 1 d
C38 C 0.02742(11) 0.21174(11) 0.50487(8) 0.0185(2) Uani 1 1 d
C39 C 0.10325(11) 0.31194(11) 0.58829(8) 0.0223(2) Uani 1 1 d
C40 C 0.22953(11) 0.39058(11) 0.59183(8) 0.0206(2) Uani 1 1 d
C41 C 0.27878(10) 0.36796(10) 0.51235(8) 0.0174(2) Uani 1 1 d
C42 C 0.20594(9) 0.26544(10) 0.42776(7) 0.01383(19) Uani 1 1 d
H2 H 0.0102(12) 0.5221(12) 0.1435(9) 0.032(4) Uiso 1 1 d
H3 H 0.1772(11) 0.6934(12) 0.1330(9) 0.025(3) Uiso 1 1 d
H4 H 0.3909(11) 0.7261(11) 0.1651(8) 0.019(3) Uiso 1 1 d
H5 H 0.4386(12) 0.5829(12) 0.2016(9) 0.029(4) Uiso 1 1 d
H8 H 0.4142(10) 0.4686(11) 0.3403(8) 0.010(3) Uiso 1 1 d
H9 H 0.5283(10) 0.3522(10) 0.3268(8) 0.009(3) Uiso 1 1 d
H11 H 0.2106(10) 0.0914(11) 0.0990(8) 0.014(3) Uiso 1 1 d
H12 H 0.1817(10) 0.2469(10) 0.0664(8) 0.007(3) Uiso 1 1 d
H14 H 0.4723(10) 0.1152(10) 0.0868(8) 0.013(3) Uiso 1 1 d
H15 H 0.5818(11) 0.0048(11) 0.0879(9) 0.023(3) Uiso 1 1 d
H16 H 0.6078(11) -0.0507(11) 0.2225(9) 0.022(3) Uiso 1 1 d
H17 H 0.5207(10) -0.0053(11) 0.3477(8) 0.015(3) Uiso 1 1 d
H19 H -0.1850(11) 0.1644(11) 0.1127(8) 0.017(3) Uiso 1 1 d
H20A H -0.1826(12) 0.1291(12) -0.0504(9) 0.024(3) Uiso 1 1 d
H20B H -0.0557(11) 0.1369(11) 0.0112(8) 0.019(3) Uiso 1 1 d
H20C H -0.0525(12) 0.2457(13) -0.0152(9) 0.029(4) Uiso 1 1 d
H21A H -0.1827(12) 0.3483(12) 0.0522(9) 0.023(3) Uiso 1 1 d
H21B H -0.2546(11) 0.3083(11) 0.1312(9) 0.021(3) Uiso 1 1 d
H21C H -0.3069(13) 0.2225(12) 0.0193(9) 0.030(4) Uiso 1 1 d
H22 H -0.0761(10) 0.4361(11) 0.2698(8) 0.015(3) Uiso 1 1 d
H23A H -0.1241(11) 0.2483(11) 0.3477(9) 0.023(3) Uiso 1 1 d
H23B H -0.2314(12) 0.2462(12) 0.2706(9) 0.024(3) Uiso 1 1 d
H23C H -0.1754(11) 0.3403(12) 0.3762(9) 0.023(3) Uiso 1 1 d
H24A H 0.0466(12) 0.5202(12) 0.4339(9) 0.030(4) Uiso 1 1 d
H24B H 0.1428(13) 0.5348(13) 0.3692(9) 0.033(4) Uiso 1 1 d
H24C H 0.1077(12) 0.4356(13) 0.4168(10) 0.034(4) Uiso 1 1 d
H25 H 0.4917(10) 0.1023(10) 0.5010(7) 0.007(3) Uiso 1 1 d
H26A H 0.4539(12) 0.2020(12) 0.6436(9) 0.028(3) Uiso 1 1 d
H26B H 0.3176(12) 0.0944(12) 0.5731(9) 0.023(3) Uiso 1 1 d
H26C H 0.3579(12) 0.2227(12) 0.5802(9) 0.028(3) Uiso 1 1 d
H27A H 0.5566(12) 0.3396(13) 0.5192(9) 0.031(4) Uiso 1 1 d
H27B H 0.6285(11) 0.2720(11) 0.4712(9) 0.022(3) Uiso 1 1 d
H27C H 0.6380(12) 0.3045(12) 0.5839(9) 0.026(3) Uiso 1 1 d
H28 H 0.1651(10) -0.0218(10) 0.4020(8) 0.012(3) Uiso 1 1 d
H29A H 0.1827(12) -0.1242(12) 0.2142(9) 0.030(4) Uiso 1 1 d
H29B H 0.1139(11) -0.0437(12) 0.2345(9) 0.023(3) Uiso 1 1 d
H29C H 0.0578(12) -0.1709(12) 0.2479(9) 0.029(3) Uiso 1 1 d
H30A H 0.1826(11) -0.1955(11) 0.3837(8) 0.020(3) Uiso 1 1 d
H30B H 0.3089(11) -0.0835(11) 0.4678(8) 0.015(3) Uiso 1 1 d
H30C H 0.3140(11) -0.1403(11) 0.3575(8) 0.021(3) Uiso 1 1 d
H32 H -0.0876(10) -0.0006(10) 0.0945(8) 0.013(3) Uiso 1 1 d
H33 H -0.2357(11) -0.1725(11) 0.1096(8) 0.016(3) Uiso 1 1 d
H34 H -0.2411(11) -0.1894(11) 0.2604(8) 0.017(3) Uiso 1 1 d
H35 H -0.1025(11) -0.0325(11) 0.4001(9) 0.019(3) Uiso 1 1 d
H38 H -0.0571(11) 0.1599(11) 0.4979(8) 0.016(3) Uiso 1 1 d
H39 H 0.0671(12) 0.3239(12) 0.6428(9) 0.029(3) Uiso 1 1 d
H40 H 0.2842(11) 0.4587(11) 0.6477(8) 0.016(3) Uiso 1 1 d
H41 H 0.3619(11) 0.4255(11) 0.5166(8) 0.019(3) Uiso 1 1 d
C51 C 0.22195(15) 0.43099(16) 0.86789(14) 0.0460(4) Uani 1 1 d
C52 C 0.36843(13) 0.51207(14) 0.91425(11) 0.0316(3) Uani 1 1 d
C53 C 0.42953(11) 0.45762(12) 0.97062(10) 0.0246(3) Uani 1 1 d
H51A H 0.2054(15) 0.3470(16) 0.8214(12) 0.059(5) Uiso 1 1 d
H51B H 0.1829(16) 0.4660(16) 0.8246(12) 0.071(5) Uiso 1 1 d
H51C H 0.1845(15) 0.4172(15) 0.9236(12) 0.056(5) Uiso 1 1 d
H52A H 0.4093(10) 0.5345(10) 0.8617(8) 0.005(3) Uiso 1 1 d
H52B H 0.3924(14) 0.5924(15) 0.9605(11) 0.049(5) Uiso 1 1 d
H53A H 0.4238(11) 0.3849(12) 0.9251(9) 0.024(3) Uiso 1 1 d
H53B H 0.3796(13) 0.4317(13) 1.0129(10) 0.037(4) Uiso 1 1 d
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'
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_publ_flag
C31 Ni1 C12 135.51(4) . yes
C31 Ni1 C7 171.03(4) . yes
C12 Ni1 C7 40.54(4) . yes
C31 Ni1 P1 100.68(3) . yes
C12 Ni1 P1 101.60(3) . yes
C7 Ni1 P1 88.29(3) . yes
C31 Ni1 C11 105.55(4) . yes
C12 Ni1 C11 37.69(4) . yes
C7 Ni1 C11 66.94(4) . yes
P1 Ni1 C11 137.48(3) . yes
C31 Ni1 Ni2 89.70(3) . yes
C12 Ni1 Ni2 92.18(3) . yes
C7 Ni1 Ni2 82.80(3) . yes
P1 Ni1 Ni2 146.793(10) . yes
C11 Ni1 Ni2 66.58(3) . yes
C42 Ni2 C9 139.90(5) . yes
C42 Ni2 C10 169.09(4) . yes
C9 Ni2 C10 40.64(4) . yes
C42 Ni2 P2 101.52(3) . yes
C9 Ni2 P2 104.09(3) . yes
C10 Ni2 P2 87.43(3) . yes
C42 Ni2 C8 106.46(4) . yes
C9 Ni2 C8 39.18(4) . yes
C10 Ni2 C8 68.53(4) . yes
P2 Ni2 C8 142.14(3) . yes
C42 Ni2 Ni1 82.55(3) . yes
C9 Ni2 Ni1 96.44(3) . yes
C10 Ni2 Ni1 86.58(3) . yes
P2 Ni2 Ni1 140.301(10) . yes
C8 Ni2 Ni1 69.38(3) . yes
C1 P1 C19 109.49(5) . ?
C1 P1 C22 101.98(5) . ?
C19 P1 C22 104.88(5) . ?
C1 P1 Ni1 102.24(3) . ?
C19 P1 Ni1 114.79(4) . ?
C22 P1 Ni1 122.23(4) . ?
C18 P2 C25 104.99(5) . ?
C18 P2 C28 104.35(5) . ?
C25 P2 C28 105.08(5) . ?
C18 P2 Ni2 102.42(3) . ?
C25 P2 Ni2 120.60(4) . ?
C28 P2 Ni2 117.48(3) . ?
C2 C1 C6 118.77(10) . ?
C2 C1 P1 125.98(8) . ?
C6 C1 P1 114.74(7) . ?
C3 C2 C1 120.71(10) . ?
C3 C2 H2 121.5(8) . ?
C1 C2 H2 117.7(8) . ?
C2 C3 C4 120.40(10) . ?
C2 C3 H3 118.4(7) . ?
C4 C3 H3 121.2(7) . ?
C5 C4 C3 119.60(11) . ?
C5 C4 H4 122.5(7) . ?
C3 C4 H4 117.9(7) . ?
C4 C5 C6 120.60(10) . ?
C4 C5 H5 120.5(8) . ?
C6 C5 H5 118.9(8) . ?
C5 C6 C1 119.85(9) . ?
C5 C6 C7 120.86(9) . ?
C1 C6 C7 119.27(9) . ?
C12 C7 C8 117.18(9) . ?
C12 C7 C6 119.61(9) . ?
C8 C7 C6 122.15(9) . ?
C12 C7 Ni1 67.37(6) . ?
C8 C7 Ni1 96.36(6) . ?
C6 C7 Ni1 114.35(6) . ?
C9 C8 C7 120.13(9) . ?
C9 C8 Ni2 61.96(5) . ?
C7 C8 Ni2 107.88(7) . ?
C9 C8 H8 120.8(6) . ?
C7 C8 H8 115.9(6) . ?
Ni2 C8 H8 116.4(6) . ?
C10 C9 C8 116.56(9) . ?
C10 C9 Ni2 72.50(6) . ?
C8 C9 Ni2 78.85(6) . ?
C10 C9 H9 121.1(7) . ?
C8 C9 H9 122.0(7) . ?
Ni2 C9 H9 112.5(6) . ?
C9 C10 C11 117.89(9) . ?
C9 C10 C13 119.78(9) . ?
C11 C10 C13 121.73(9) . ?
C9 C10 Ni2 66.86(5) . ?
C11 C10 Ni2 94.09(6) . ?
C13 C10 Ni2 115.11(7) . ?
C12 C11 C10 119.77(10) . ?
C12 C11 Ni1 59.78(5) . ?
C10 C11 Ni1 109.40(7) . ?
C12 C11 H11 119.0(7) . ?
C10 C11 H11 117.8(6) . ?
Ni1 C11 H11 116.3(6) . ?
C7 C12 C11 117.25(9) . ?
C7 C12 Ni1 72.08(6) . ?
C11 C12 Ni1 82.53(6) . ?
C7 C12 H12 120.8(7) . ?
C11 C12 H12 121.9(7) . ?
Ni1 C12 H12 113.3(6) . ?
C18 C13 C14 119.72(9) . ?
C18 C13 C10 119.53(8) . ?
C14 C13 C10 120.65(9) . ?
C15 C14 C13 120.00(10) . ?
C15 C14 H14 120.6(7) . ?
C13 C14 H14 119.3(7) . ?
C16 C15 C14 120.46(10) . ?
C16 C15 H15 119.9(7) . ?
C14 C15 H15 119.6(7) . ?
C15 C16 C17 119.89(10) . ?
C15 C16 H16 121.2(7) . ?
C17 C16 H16 118.9(7) . ?
C16 C17 C18 120.58(10) . ?
C16 C17 H17 121.4(7) . ?
C18 C17 H17 118.0(7) . ?
C13 C18 C17 119.15(9) . ?
C13 C18 P2 114.33(7) . ?
C17 C18 P2 126.44(8) . ?
C20 C19 C21 110.86(9) . ?
C20 C19 P1 110.10(7) . ?
C21 C19 P1 117.00(8) . ?
C20 C19 H19 110.2(7) . ?
C21 C19 H19 107.2(7) . ?
P1 C19 H19 100.9(7) . ?
C19 C20 H20A 107.8(7) . ?
C19 C20 H20B 110.8(6) . ?
H20A C20 H20B 108.9(10) . ?
C19 C20 H20C 109.0(8) . ?
H20A C20 H20C 109.4(11) . ?
H20B C20 H20C 110.9(10) . ?
C19 C21 H21A 110.6(7) . ?
C19 C21 H21B 112.5(7) . ?
H21A C21 H21B 109.8(10) . ?
C19 C21 H21C 110.2(7) . ?
H21A C21 H21C 105.4(10) . ?
H21B C21 H21C 108.1(9) . ?
C24 C22 C23 111.21(10) . ?
C24 C22 P1 110.00(7) . ?
C23 C22 P1 111.68(8) . ?
C24 C22 H22 107.9(7) . ?
C23 C22 H22 111.0(7) . ?
P1 C22 H22 104.8(6) . ?
C22 C23 H23A 112.6(7) . ?
C22 C23 H23B 113.0(7) . ?
H23A C23 H23B 108.2(10) . ?
C22 C23 H23C 108.2(7) . ?
H23A C23 H23C 107.6(10) . ?
H23B C23 H23C 107.1(9) . ?
C22 C24 H24A 110.4(8) . ?
C22 C24 H24B 113.1(8) . ?
H24A C24 H24B 108.4(11) . ?
C22 C24 H24C 111.6(8) . ?
H24A C24 H24C 105.3(10) . ?
H24B C24 H24C 107.7(10) . ?
C27 C25 C26 111.51(10) . ?
C27 C25 P2 110.02(8) . ?
C26 C25 P2 110.49(7) . ?
C27 C25 H25 108.1(6) . ?
C26 C25 H25 108.3(6) . ?
P2 C25 H25 108.3(6) . ?
C25 C26 H26A 109.2(7) . ?
C25 C26 H26B 115.2(7) . ?
H26A C26 H26B 110.9(10) . ?
C25 C26 H26C 111.0(7) . ?
H26A C26 H26C 104.9(11) . ?
H26B C26 H26C 105.2(10) . ?
C25 C27 H27A 109.4(8) . ?
C25 C27 H27B 109.6(8) . ?
H27A C27 H27B 109.3(10) . ?
C25 C27 H27C 108.4(8) . ?
H27A C27 H27C 108.6(11) . ?
H27B C27 H27C 111.5(10) . ?
C29 C28 C30 110.36(9) . ?
C29 C28 P2 109.16(7) . ?
C30 C28 P2 115.72(7) . ?
C29 C28 H28 109.1(7) . ?
C30 C28 H28 107.6(7) . ?
P2 C28 H28 104.6(7) . ?
C28 C29 H29A 111.8(8) . ?
C28 C29 H29B 110.1(7) . ?
H29A C29 H29B 108.8(10) . ?
C28 C29 H29C 110.4(7) . ?
H29A C29 H29C 105.2(11) . ?
H29B C29 H29C 110.4(10) . ?
C28 C30 H30A 109.3(7) . ?
C28 C30 H30B 111.5(6) . ?
H30A C30 H30B 110.0(9) . ?
C28 C30 H30C 111.3(7) . ?
H30A C30 H30C 106.0(10) . ?
H30B C30 H30C 108.5(9) . ?
C32 C31 C36 116.95(9) . ?
C32 C31 Ni1 117.75(7) . ?
C36 C31 Ni1 125.27(8) . ?
C33 C32 C31 122.51(10) . ?
C33 C32 H32 117.5(7) . ?
C31 C32 H32 120.0(7) . ?
C34 C33 C32 119.69(11) . ?
C34 C33 H33 121.7(7) . ?
C32 C33 H33 118.5(7) . ?
C35 C34 C33 119.17(10) . ?
C35 C34 H34 121.3(8) . ?
C33 C34 H34 119.5(8) . ?
C34 C35 C36 121.61(10) . ?
C34 C35 H35 118.9(8) . ?
C36 C35 H35 119.4(8) . ?
C35 C36 C31 120.04(10) . ?
C35 C36 C37 121.00(9) . ?
C31 C36 C37 118.96(9) . ?
C38 C37 C42 120.24(10) . ?
C38 C37 C36 119.53(9) . ?
C42 C37 C36 120.18(9) . ?
C39 C38 C37 121.43(10) . ?
C39 C38 H38 122.4(7) . ?
C37 C38 H38 116.2(7) . ?
C40 C39 C38 119.17(10) . ?
C40 C39 H39 121.8(8) . ?
C38 C39 H39 119.0(8) . ?
C39 C40 C41 119.84(11) . ?
C39 C40 H40 121.4(7) . ?
C41 C40 H40 118.7(7) . ?
C40 C41 C42 122.47(10) . ?
C40 C41 H41 116.7(7) . ?
C42 C41 H41 120.8(7) . ?
C41 C42 C37 116.78(9) . ?
C41 C42 Ni2 116.66(7) . ?
C37 C42 Ni2 126.07(8) . ?
C52 C51 H51A 109.2(8) . ?
C52 C51 H51B 111.5(10) . ?
H51A C51 H51B 106.9(13) . ?
C52 C51 H51C 105.0(10) . ?
H51A C51 H51C 107.2(13) . ?
H51B C51 H51C 116.9(12) . ?
C51 C52 C53 112.33(13) . ?
C51 C52 H52A 107.8(6) . ?
C53 C52 H52A 114.9(6) . ?
C51 C52 H52B 114.4(8) . ?
C53 C52 H52B 106.3(9) . ?
H52A C52 H52B 100.7(11) . ?
C53 C53 C52 113.82(14) 2_667 ?
C53 C53 H53A 109.4(7) 2_667 ?
C52 C53 H53A 109.7(7) . ?
C53 C53 H53B 109.0(9) 2_667 ?
C52 C53 H53B 109.0(8) . ?
H53A C53 H53B 105.6(11) . ?
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 C31 1.9154(10) . yes
Ni1 C12 2.0013(10) . yes
Ni1 C7 2.0630(10) . yes
Ni1 P1 2.1615(3) . yes
Ni1 C11 2.2964(10) . yes
Ni1 Ni2 2.44266(19) . yes
Ni2 C42 1.9141(10) . yes
Ni2 C9 1.9852(10) . yes
Ni2 C10 2.0589(9) . yes
Ni2 P2 2.1766(3) . yes
Ni2 C8 2.2067(10) . yes
P1 C1 1.8274(11) . ?
P1 C19 1.8501(11) . ?
P1 C22 1.8508(11) . ?
P2 C18 1.8340(10) . ?
P2 C25 1.8403(10) . ?
P2 C28 1.8540(11) . ?
C1 C2 1.3998(14) . ?
C1 C6 1.4097(13) . ?
C2 C3 1.3782(16) . ?
C2 H2 0.966(12) . ?
C3 C4 1.3926(16) . ?
C3 H3 0.949(12) . ?
C4 C5 1.3875(15) . ?
C4 H4 0.920(12) . ?
C5 C6 1.3893(15) . ?
C5 H5 0.921(12) . ?
C6 C7 1.4919(14) . ?
C7 C12 1.4093(14) . ?
C7 C8 1.4554(14) . ?
C8 C9 1.4210(14) . ?
C8 H8 0.959(11) . ?
C9 C10 1.4059(15) . ?
C9 H9 0.955(10) . ?
C10 C11 1.4541(14) . ?
C10 C13 1.5000(13) . ?
C11 C12 1.4160(14) . ?
C11 H11 0.950(12) . ?
C12 H12 0.926(10) . ?
C13 C18 1.3955(14) . ?
C13 C14 1.3961(14) . ?
C14 C15 1.3880(15) . ?
C14 H14 0.901(11) . ?
C15 C16 1.3784(16) . ?
C15 H15 0.948(11) . ?
C16 C17 1.3828(15) . ?
C16 H16 0.893(11) . ?
C17 C18 1.4009(14) . ?
C17 H17 0.911(11) . ?
C19 C20 1.5214(15) . ?
C19 C21 1.5297(15) . ?
C19 H19 0.912(12) . ?
C20 H20A 0.962(13) . ?
C20 H20B 0.990(11) . ?
C20 H20C 0.913(13) . ?
C21 H21A 0.971(13) . ?
C21 H21B 0.976(11) . ?
C21 H21C 0.997(13) . ?
C22 C24 1.5236(16) . ?
C22 C23 1.5248(16) . ?
C22 H22 0.963(11) . ?
C23 H23A 0.966(12) . ?
C23 H23B 0.971(13) . ?
C23 H23C 0.968(12) . ?
C24 H24A 0.960(12) . ?
C24 H24B 0.952(14) . ?
C24 H24C 0.990(13) . ?
C25 C27 1.5251(16) . ?
C25 C26 1.5253(15) . ?
C25 H25 0.963(10) . ?
C26 H26A 0.972(13) . ?
C26 H26B 0.956(13) . ?
C26 H26C 0.957(13) . ?
C27 H27A 0.964(13) . ?
C27 H27B 0.964(11) . ?
C27 H27C 0.947(13) . ?
C28 C29 1.5217(15) . ?
C28 C30 1.5306(14) . ?
C28 H28 0.943(10) . ?
C29 H29A 0.963(12) . ?
C29 H29B 0.978(12) . ?
C29 H29C 0.967(13) . ?
C30 H30A 0.957(12) . ?
C30 H30B 1.019(11) . ?
C30 H30C 0.981(11) . ?
C31 C32 1.4016(15) . ?
C31 C36 1.4121(14) . ?
C32 C33 1.3909(15) . ?
C32 H32 0.984(11) . ?
C33 C34 1.3842(15) . ?
C33 H33 0.914(12) . ?
C34 C35 1.3833(16) . ?
C34 H34 0.877(12) . ?
C35 C36 1.3976(14) . ?
C35 H35 0.919(12) . ?
C36 C37 1.4785(14) . ?
C37 C38 1.4006(14) . ?
C37 C42 1.4111(14) . ?
C38 C39 1.3858(16) . ?
C38 H38 0.906(11) . ?
C39 C40 1.3835(16) . ?
C39 H39 0.964(11) . ?
C40 C41 1.3906(15) . ?
C40 H40 0.941(12) . ?
C41 C42 1.4059(15) . ?
C41 H41 0.927(12) . ?
C51 C52 1.521(2) . ?
C51 H51A 1.059(17) . ?
C51 H51B 1.043(18) . ?
C51 H51C 1.002(15) . ?
C52 C53 1.5211(18) . ?
C52 H52A 1.005(10) . ?
C52 H52B 0.994(16) . ?
C53 C53 1.511(2) 2_667 ?
C53 H53A 0.987(13) . ?
C53 H53B 0.940(13) . ?
