#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010130.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_7010130
loop_
_publ_author_name
'Al-Benna, Sarah'
'Sarsfield, Mark J.'
'Thornton-Pett, Mark'
'Ormsby, Daniel L.'
'Maddox, Peter J.'
'Brès, Philippe'
'Bochmann, Manfred'
_publ_section_title
;
 Sterically hindered iminophosphorane complexes of vanadium, iron,
 cobalt and nickel: a synthetic, structural and catalytic
 study †
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4247
_journal_paper_doi               10.1039/b006329k
_journal_year                    2000
_chemical_formula_sum            'C50 H57 Br Cl2 N2 Ni P2'
_chemical_formula_weight         957.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.9940(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.00350(10)
_cell_length_b                   21.2311(2)
_cell_length_c                   18.15510(10)
_cell_measurement_reflns_used    77375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     4767.08(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree 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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77373
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0272
_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)+(0.0302P)²+3.8638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                8606
_reflns_number_total             9352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006329k.txt
_cod_data_source_block           mb52
_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_cell_volume        4767.08(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7010130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.197063(16) 0.732614(9) 0.571705(11) 0.01605(6) Uani 1 1 d . . .
Br1 Br 0.181477(15) 0.689984(9) 0.685320(10) 0.02746(6) Uani 1 1 d . . .
N1 N 0.07722(11) 0.79044(7) 0.54764(8) 0.0191(3) Uani 1 1 d . . .
C11 C -0.02728(14) 0.79173(8) 0.55834(10) 0.0216(3) Uani 1 1 d . . .
C12 C -0.11039(15) 0.75361(9) 0.51157(12) 0.0302(4) Uani 1 1 d . . .
C13 C -0.21399(17) 0.75988(11) 0.51827(15) 0.0424(5) Uani 1 1 d . . .
H13 H -0.2714 0.7355 0.4857 0.051 Uiso 1 1 calc R . .
C14 C -0.23516(18) 0.80055(11) 0.57084(16) 0.0446(6) Uani 1 1 d . . .
H14 H -0.3068 0.8052 0.5730 0.054 Uiso 1 1 calc R . .
C15 C -0.15147(17) 0.83448(10) 0.62034(13) 0.0353(5) Uani 1 1 d . . .
H15 H -0.1657 0.8612 0.6581 0.042 Uiso 1 1 calc R . .
C16 C -0.04596(15) 0.83031(8) 0.61603(11) 0.0256(4) Uani 1 1 d . . .
C121 C -0.09071(16) 0.70325(10) 0.45826(13) 0.0369(5) Uani 1 1 d . . .
H121 H -0.0149 0.7082 0.4568 0.044 Uiso 1 1 calc R . .
C122 C -0.0998(2) 0.63806(11) 0.49236(15) 0.0497(6) Uani 1 1 d . . .
H12A H -0.0482 0.6351 0.5446 0.075 Uiso 1 1 calc R . .
H12B H -0.0837 0.6054 0.4594 0.075 Uiso 1 1 calc R . .
H12C H -0.1734 0.6321 0.4949 0.075 Uiso 1 1 calc R . .
C123 C -0.16608(19) 0.70866(11) 0.37533(14) 0.0451(5) Uani 1 1 d . . .
H12D H -0.2407 0.7008 0.3745 0.068 Uiso 1 1 calc R . .
H12E H -0.1453 0.6776 0.3426 0.068 Uiso 1 1 calc R . .
H12F H -0.1607 0.7511 0.3556 0.068 Uiso 1 1 calc R . .
C161 C 0.04438(16) 0.86520(9) 0.67438(11) 0.0284(4) Uani 1 1 d . . .
H161 H 0.1140 0.8512 0.6670 0.034 Uiso 1 1 calc R . .
C162 C 0.0492(2) 0.84846(12) 0.75757(12) 0.0442(5) Uani 1 1 d . . .
H16A H -0.0132 0.8669 0.7691 0.066 Uiso 1 1 calc R . .
H16B H 0.1160 0.8652 0.7937 0.066 Uiso 1 1 calc R . .
H16C H 0.0478 0.8026 0.7630 0.066 Uiso 1 1 calc R . .
C163 C 0.03616(19) 0.93658(10) 0.66231(14) 0.0400(5) Uani 1 1 d . . .
H16D H 0.0357 0.9466 0.6095 0.060 Uiso 1 1 calc R . .
H16E H 0.0983 0.9570 0.6995 0.060 Uiso 1 1 calc R . .
H16F H -0.0308 0.9519 0.6702 0.060 Uiso 1 1 calc R . .
P2 P 0.11866(3) 0.825364(19) 0.48353(2) 0.01638(9) Uani 1 1 d . . .
C211 C 0.01707(13) 0.84600(8) 0.39421(10) 0.0201(3) Uani 1 1 d . . .
C212 C 0.03033(15) 0.83014(10) 0.32350(11) 0.0285(4) Uani 1 1 d . . .
H212 H 0.0920 0.8067 0.3222 0.034 Uiso 1 1 calc R . .
C213 C -0.04598(16) 0.84827(11) 0.25458(11) 0.0375(5) Uani 1 1 d . . .
H213 H -0.0372 0.8366 0.2064 0.045 Uiso 1 1 calc R . .
C214 C -0.13485(16) 0.88338(11) 0.25644(12) 0.0357(5) Uani 1 1 d . . .
H214 H -0.1869 0.8961 0.2094 0.043 Uiso 1 1 calc R . .
C215 C -0.14803(15) 0.90003(9) 0.32676(12) 0.0305(4) Uani 1 1 d . . .
H215 H -0.2088 0.9245 0.3277 0.037 Uiso 1 1 calc R . .
C216 C -0.07352(14) 0.88133(8) 0.39562(11) 0.0251(4) Uani 1 1 d . . .
H216 H -0.0836 0.8923 0.4436 0.030 Uiso 1 1 calc R . .
C221 C 0.18864(13) 0.89852(8) 0.51733(10) 0.0195(3) Uani 1 1 d . . .
C222 C 0.25778(14) 0.90262(8) 0.59313(10) 0.0237(4) Uani 1 1 d . . .
H222 H 0.2681 0.8670 0.6263 0.028 Uiso 1 1 calc R . .
C223 C 0.31158(16) 0.95855(9) 0.62035(12) 0.0309(4) Uani 1 1 d . . .
H223 H 0.3589 0.9611 0.6719 0.037 Uiso 1 1 calc R . .
C224 C 0.29609(16) 1.01065(9) 0.57214(13) 0.0340(4) Uani 1 1 d . . .
H224 H 0.3335 1.0487 0.5906 0.041 Uiso 1 1 calc R . .
C225 C 0.22662(16) 1.00745(9) 0.49748(13) 0.0333(4) Uani 1 1 d . . .
H225 H 0.2153 1.0435 0.4650 0.040 Uiso 1 1 calc R . .
C226 C 0.17315(15) 0.95161(8) 0.46965(11) 0.0256(4) Uani 1 1 d . . .
H226 H 0.1259 0.9495 0.4180 0.031 Uiso 1 1 calc R . .
C3 C 0.20267(13) 0.76466(8) 0.46897(9) 0.0169(3) Uani 1 1 d . . .
H3 H 0.1650(16) 0.7342(10) 0.4348(12) 0.022(5) Uiso 1 1 d . . .
P4 P 0.33984(3) 0.744661(19) 0.50523(2) 0.01557(9) Uani 1 1 d . . .
C411 C 0.42157(13) 0.81450(7) 0.53293(10) 0.0186(3) Uani 1 1 d . . .
C412 C 0.48181(14) 0.82731(9) 0.60881(10) 0.0245(4) Uani 1 1 d . . .
H412 H 0.4780 0.7999 0.6492 0.029 Uiso 1 1 calc R . .
C413 C 0.54782(15) 0.88023(9) 0.62587(12) 0.0308(4) Uani 1 1 d . . .
H413 H 0.5900 0.8886 0.6778 0.037 Uiso 1 1 calc R . .
C414 C 0.55221(16) 0.92069(9) 0.56745(13) 0.0323(4) Uani 1 1 d . . .
H414 H 0.5980 0.9566 0.5792 0.039 Uiso 1 1 calc R . .
C415 C 0.49035(17) 0.90916(9) 0.49189(12) 0.0327(4) Uani 1 1 d . . .
H415 H 0.4924 0.9376 0.4520 0.039 Uiso 1 1 calc R . .
C416 C 0.42529(15) 0.85610(8) 0.47416(11) 0.0265(4) Uani 1 1 d . . .
H416 H 0.3833 0.8480 0.4221 0.032 Uiso 1 1 calc R . .
C421 C 0.39093(14) 0.70880(8) 0.43314(10) 0.0195(3) Uani 1 1 d . . .
C422 C 0.33322(15) 0.71156(8) 0.35468(10) 0.0246(4) Uani 1 1 d . . .
H422 H 0.2653 0.7324 0.3380 0.029 Uiso 1 1 calc R . .
C423 C 0.37496(18) 0.68370(9) 0.30047(11) 0.0320(4) Uani 1 1 d . . .
H423 H 0.3358 0.6858 0.2469 0.038 Uiso 1 1 calc R . .
C424 C 0.47354(18) 0.65304(9) 0.32486(12) 0.0335(5) Uani 1 1 d . . .
H424 H 0.5014 0.6335 0.2879 0.040 Uiso 1 1 calc R . .
C425 C 0.53190(16) 0.65061(9) 0.40286(12) 0.0312(4) Uani 1 1 d . . .
H425 H 0.6000 0.6299 0.4191 0.037 Uiso 1 1 calc R . .
C426 C 0.49114(15) 0.67839(8) 0.45737(11) 0.0248(4) Uani 1 1 d . . .
H426 H 0.5312 0.6767 0.5108 0.030 Uiso 1 1 calc R . .
N5 N 0.33715(11) 0.69846(6) 0.57463(8) 0.0183(3) Uani 1 1 d . . .
C51 C 0.38686(14) 0.63846(8) 0.59772(10) 0.0203(3) Uani 1 1 d . . .
C52 C 0.46906(15) 0.63303(8) 0.66926(11) 0.0248(4) Uani 1 1 d . . .
C53 C 0.52154(17) 0.57522(9) 0.68968(12) 0.0344(4) Uani 1 1 d . . .
H53 H 0.5784 0.5716 0.7372 0.041 Uiso 1 1 calc R . .
C54 C 0.49229(19) 0.52335(10) 0.64220(13) 0.0413(5) Uani 1 1 d . . .
H54 H 0.5301 0.4847 0.6562 0.050 Uiso 1 1 calc R . .
C55 C 0.40766(18) 0.52791(9) 0.57419(12) 0.0365(5) Uani 1 1 d . . .
H55 H 0.3863 0.4916 0.5426 0.044 Uiso 1 1 calc R . .
C56 C 0.35261(15) 0.58450(8) 0.55058(11) 0.0251(4) Uani 1 1 d . . .
C521 C 0.50332(16) 0.68770(9) 0.72495(11) 0.0297(4) Uani 1 1 d . . .
H521 H 0.4488 0.7221 0.7065 0.036 Uiso 1 1 calc R . .
C522 C 0.5053(3) 0.66972(12) 0.80703(13) 0.0582(8) Uani 1 1 d . . .
H52A H 0.4339 0.6542 0.8059 0.087 Uiso 1 1 calc R . .
H52B H 0.5240 0.7068 0.8407 0.087 Uiso 1 1 calc R . .
H52C H 0.5594 0.6367 0.8270 0.087 Uiso 1 1 calc R . .
C523 C 0.61324(18) 0.71331(12) 0.72418(18) 0.0550(7) Uani 1 1 d . . .
H52D H 0.6698 0.6825 0.7482 0.082 Uiso 1 1 calc R . .
H52E H 0.6285 0.7529 0.7533 0.082 Uiso 1 1 calc R . .
H52F H 0.6117 0.7209 0.6706 0.082 Uiso 1 1 calc R . .
C561 C 0.25474(16) 0.58447(9) 0.47794(11) 0.0282(4) Uani 1 1 d . . .
H561 H 0.2404 0.6291 0.4602 0.034 Uiso 1 1 calc R . .
C562 C 0.15564(19) 0.56069(14) 0.49751(14) 0.0507(6) Uani 1 1 d . . .
H56A H 0.1684 0.5174 0.5170 0.076 Uiso 1 1 calc R . .
H56B H 0.0926 0.5616 0.4508 0.076 Uiso 1 1 calc R . .
H56C H 0.1422 0.5878 0.5372 0.076 Uiso 1 1 calc R . .
C563 C 0.2727(2) 0.54674(12) 0.41155(13) 0.0480(6) Uani 1 1 d . . .
H56D H 0.3376 0.5622 0.4008 0.072 Uiso 1 1 calc R . .
H56E H 0.2099 0.5517 0.3652 0.072 Uiso 1 1 calc R . .
H56F H 0.2819 0.5021 0.4259 0.072 Uiso 1 1 calc R . .
C1S C 0.2524(3) 0.53060(11) 0.71430(14) 0.0519(6) Uani 1 1 d . . .
H1SA H 0.3179 0.5479 0.7048 0.062 Uiso 1 1 calc R . .
H1SB H 0.1889 0.5536 0.6808 0.062 Uiso 1 1 calc R . .
Cl1S Cl 0.26103(7) 0.54238(3) 0.81130(3) 0.06004(18) Uani 1 1 d . . .
Cl2S Cl 0.24010(7) 0.44998(3) 0.68972(4) 0.0692(2) Uani 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'
Br Br -0.2901 2.4595 '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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Ni1 N5 158.30(6) . . ?
N1 Ni1 C3 80.34(6) . . ?
N5 Ni1 C3 81.33(6) . . ?
N1 Ni1 Br1 99.42(4) . . ?
N5 Ni1 Br1 99.71(4) . . ?
C3 Ni1 Br1 175.72(5) . . ?
N1 Ni1 P4 119.41(4) . . ?
N5 Ni1 P4 39.57(4) . . ?
C3 Ni1 P4 43.72(5) . . ?
Br1 Ni1 P4 138.201(14) . . ?
N1 Ni1 P2 39.16(4) . . ?
N5 Ni1 P2 119.70(4) . . ?
C3 Ni1 P2 43.58(5) . . ?
Br1 Ni1 P2 137.222(13) . . ?
P4 Ni1 P2 80.296(14) . . ?
C11 N1 P2 129.37(12) . . ?
C11 N1 Ni1 135.84(11) . . ?
P2 N1 Ni1 91.69(6) . . ?
C12 C11 C16 120.46(16) . . ?
C12 C11 N1 119.47(16) . . ?
C16 C11 N1 120.07(16) . . ?
C13 C12 C11 118.35(18) . . ?
C13 C12 C121 118.74(18) . . ?
C11 C12 C121 122.79(16) . . ?
C14 C13 C12 121.7(2) . . ?
C13 C14 C15 119.50(19) . . ?
C14 C15 C16 121.28(19) . . ?
C15 C16 C11 118.36(18) . . ?
C15 C16 C161 119.52(17) . . ?
C11 C16 C161 122.09(16) . . ?
C12 C121 C123 113.15(18) . . ?
C12 C121 C122 109.20(19) . . ?
C123 C121 C122 111.07(18) . . ?
C16 C161 C163 112.36(17) . . ?
C16 C161 C162 111.29(17) . . ?
C163 C161 C162 110.49(17) . . ?
N1 P2 C3 97.66(7) . . ?
N1 P2 C211 116.59(8) . . ?
C3 P2 C211 111.05(8) . . ?
N1 P2 C221 113.37(8) . . ?
C3 P2 C221 114.14(8) . . ?
C211 P2 C221 104.41(8) . . ?
N1 P2 Ni1 49.15(5) . . ?
C3 P2 Ni1 51.79(5) . . ?
C211 P2 Ni1 142.64(6) . . ?
C221 P2 Ni1 112.92(6) . . ?
C212 C211 C216 119.41(16) . . ?
C212 C211 P2 120.50(13) . . ?
C216 C211 P2 119.99(13) . . ?
C211 C212 C213 120.48(18) . . ?
C214 C213 C212 119.77(19) . . ?
C213 C214 C215 120.12(18) . . ?
C216 C215 C214 120.56(18) . . ?
C215 C216 C211 119.65(17) . . ?
C222 C221 C226 119.11(16) . . ?
C222 C221 P2 119.45(13) . . ?
C226 C221 P2 121.42(14) . . ?
C223 C222 C221 120.31(17) . . ?
C224 C223 C222 119.90(18) . . ?
C225 C224 C223 120.31(18) . . ?
C224 C225 C226 120.15(18) . . ?
C225 C226 C221 120.21(18) . . ?
P4 C3 P2 136.68(10) . . ?
P4 C3 Ni1 83.90(7) . . ?
P2 C3 Ni1 84.63(7) . . ?
P4 C3 H3 110.5(12) . . ?
P2 C3 H3 112.8(12) . . ?
Ni1 C3 H3 102.9(12) . . ?
N5 P4 C3 100.16(7) . . ?
N5 P4 C411 115.93(8) . . ?
C3 P4 C411 110.45(8) . . ?
N5 P4 C421 114.37(7) . . ?
C3 P4 C421 112.89(8) . . ?
C411 P4 C421 103.39(8) . . ?
N5 P4 Ni1 50.54(5) . . ?
C3 P4 Ni1 52.37(5) . . ?
C411 P4 Ni1 114.06(5) . . ?
C421 P4 Ni1 142.49(6) . . ?
C412 C411 C416 119.54(16) . . ?
C412 C411 P4 122.85(13) . . ?
C416 C411 P4 117.60(13) . . ?
C411 C412 C413 120.07(17) . . ?
C414 C413 C412 120.10(18) . . ?
C413 C414 C415 120.23(17) . . ?
C414 C415 C416 120.09(18) . . ?
C415 C416 C411 119.94(18) . . ?
C422 C421 C426 119.83(16) . . ?
C422 C421 P4 121.38(13) . . ?
C426 C421 P4 118.79(13) . . ?
C421 C422 C423 120.03(18) . . ?
C424 C423 C422 119.89(18) . . ?
C423 C424 C425 120.37(17) . . ?
C424 C425 C426 120.19(18) . . ?
C425 C426 C421 119.68(18) . . ?
C51 N5 P4 131.01(11) . . ?
C51 N5 Ni1 132.36(11) . . ?
P4 N5 Ni1 89.89(6) . . ?
C52 C51 C56 119.87(15) . . ?
C52 C51 N5 119.22(15) . . ?
C56 C51 N5 120.89(15) . . ?
C53 C52 C51 119.06(17) . . ?
C53 C52 C521 118.53(17) . . ?
C51 C52 C521 122.41(15) . . ?
C54 C53 C52 121.22(19) . . ?
C53 C54 C55 119.56(18) . . ?
C54 C55 C56 121.75(19) . . ?
C55 C56 C51 118.33(17) . . ?
C55 C56 C561 118.50(17) . . ?
C51 C56 C561 123.07(16) . . ?
C52 C521 C522 111.84(17) . . ?
C52 C521 C523 110.42(18) . . ?
C522 C521 C523 111.2(2) . . ?
C56 C561 C563 113.20(17) . . ?
C56 C561 C562 109.78(16) . . ?
C563 C561 C562 110.91(19) . . ?
Cl1S C1S Cl2S 111.50(13) . . ?
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 N1 1.9251(14) . ?
Ni1 N5 1.9461(14) . ?
Ni1 C3 2.0077(16) . ?
Ni1 Br1 2.3180(3) . ?
Ni1 P4 2.5206(4) . ?
Ni1 P2 2.5439(4) . ?
N1 C11 1.431(2) . ?
N1 P2 1.6070(14) . ?
C11 C12 1.406(3) . ?
C11 C16 1.409(3) . ?
C12 C13 1.396(3) . ?
C12 C121 1.516(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.401(3) . ?
C16 C161 1.511(3) . ?
C121 C123 1.526(3) . ?
C121 C122 1.536(3) . ?
C161 C163 1.530(3) . ?
C161 C162 1.534(3) . ?
P2 C3 1.7614(16) . ?
P2 C211 1.8009(17) . ?
P2 C221 1.8088(17) . ?
C211 C212 1.388(2) . ?
C211 C216 1.404(2) . ?
C212 C213 1.390(3) . ?
C213 C214 1.384(3) . ?
C214 C215 1.385(3) . ?
C215 C216 1.382(3) . ?
C221 C222 1.395(2) . ?
C221 C226 1.397(2) . ?
C222 C223 1.389(3) . ?
C223 C224 1.386(3) . ?
C224 C225 1.379(3) . ?
C225 C226 1.388(3) . ?
C3 P4 1.7522(17) . ?
C3 H3 0.92(2) . ?
P4 N5 1.6057(14) . ?
P4 C411 1.8030(17) . ?
P4 C421 1.8087(16) . ?
C411 C412 1.385(2) . ?
C411 C416 1.397(2) . ?
C412 C413 1.390(3) . ?
C413 C414 1.380(3) . ?
C414 C415 1.381(3) . ?
C415 C416 1.386(3) . ?
C421 C422 1.391(2) . ?
C421 C426 1.398(2) . ?
C422 C423 1.394(3) . ?
C423 C424 1.383(3) . ?
C424 C425 1.386(3) . ?
C425 C426 1.390(3) . ?
N5 C51 1.431(2) . ?
C51 C52 1.409(3) . ?
C51 C56 1.417(2) . ?
C52 C53 1.397(3) . ?
C52 C521 1.513(3) . ?
C53 C54 1.378(3) . ?
C54 C55 1.380(3) . ?
C55 C56 1.397(3) . ?
C56 C561 1.524(3) . ?
C521 C522 1.531(3) . ?
C521 C523 1.533(3) . ?
C561 C563 1.524(3) . ?
C561 C562 1.525(3) . ?
C1S Cl1S 1.748(2) . ?
C1S Cl2S 1.764(2) . ?
