#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050037.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_7050037
loop_
_publ_author_name
'Sofia I. Pascu'
'Karl S. Coleman'
'A. R. Cowley'
'Malcolm L. H. Green'
'Nicholas H. Rees'
_publ_section_title
;
 New group 10 complexes of the bulky iminophosphine ligands
 [Ph2PCH2C(Ph)?N(2,6-R2C6H3)], where R = Me, iPr
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              385
_journal_paper_doi               10.1039/b412391c
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C40 H37 Br2 N Ni O P2, C1.24 H2.47 Cl2.47 '
_chemical_formula_sum            'C41.24 H39.47 Br2 Cl2.47 N Ni O P2'
_chemical_formula_weight         933.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5350(6)
_cell_length_b                   23.464(2)
_cell_length_c                   27.850(3)
_cell_measurement_reflns_used    49653
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     8844.7(13)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
Xpress Data collection (MAC Science, 1989)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type
;
Nonius DIP2000
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49653
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.700
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             3775.3
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2474
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.008007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.64 0.420 1.28
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0962
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0658
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                3915
_reflns_number_total             8500
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b412391c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        8844.7(12)
_cod_original_sg_symbol_H-M      'P c a b '
_cod_original_formula_sum        ' C41.24 H39.47 Br2 Cl2.47 N Ni O P2  '
_cod_database_code               7050037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y,z+1/2
x+1/2,-y,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
-x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.71521(6) 0.13231(4) 0.12001(4) 0.0368 1.0000 Uani . . . . . .
Br1 Br 0.76739(6) 0.09558(4) 0.04071(3) 0.0516 1.0000 Uani . . . . . .
Br2 Br 0.78451(5) 0.22673(3) 0.13904(3) 0.0521 1.0000 Uani . . . . . .
P1 P 0.56570(13) 0.16962(8) 0.09310(8) 0.0398 1.0000 Uani . . . . . .
N1 N 0.6287(4) 0.1251(2) 0.1828(2) 0.0351 1.0000 Uani . . . . . .
C1 C 0.5282(5) 0.2005(3) 0.1504(3) 0.0471 1.0000 Uani . . . . . .
C2 C 0.5524(5) 0.1575(3) 0.1894(3) 0.0363 1.0000 Uani . . . . . .
C3 C 0.4669(5) 0.1182(4) 0.0799(4) 0.0838 1.0000 Uani D U . . . .
C4 C 0.4906(5) 0.0726(4) 0.0514(4) 0.0845 1.0000 Uani D U . . . .
C5 C 0.4238(5) 0.0298(4) 0.0442(4) 0.0849 1.0000 Uani D U . . . .
C6 C 0.3294(5) 0.0353(4) 0.0604(4) 0.0846 1.0000 Uani D U . . . .
C7 C 0.3054(5) 0.0793(4) 0.0899(4) 0.0841 1.0000 Uani D U . . . .
C8 C 0.3740(6) 0.1210(4) 0.0996(4) 0.0839 1.0000 Uani D U . . . .
C9 C 0.5568(6) 0.2265(3) 0.0491(3) 0.0496 1.0000 Uani . . . . . .
C10 C 0.6412(8) 0.2480(6) 0.0290(5) 0.1084 1.0000 Uani . . . . . .
C11 C 0.6343(11) 0.2932(6) -0.0040(6) 0.1370 1.0000 Uani . . . . . .
C12 C 0.5457(10) 0.3151(4) -0.0172(5) 0.0899 1.0000 Uani . . . . . .
C13 C 0.4639(9) 0.2961(5) 0.0047(4) 0.0823 1.0000 Uani . . . . . .
C14 C 0.4674(6) 0.2520(4) 0.0374(3) 0.0620 1.0000 Uani . . . . . .
C15 C 0.4863(5) 0.1577(3) 0.2318(3) 0.0389 1.0000 Uani . . . . . .
C16 C 0.4630(6) 0.2095(3) 0.2529(3) 0.0482 1.0000 Uani . . . . . .
C17 C 0.4051(7) 0.2119(4) 0.2932(3) 0.0588 1.0000 Uani . . . . . .
C18 C 0.3680(7) 0.1625(5) 0.3126(3) 0.0661 1.0000 Uani . . . . . .
C19 C 0.3858(6) 0.1118(4) 0.2905(4) 0.0599 1.0000 Uani . . . . . .
C20 C 0.4475(5) 0.1081(3) 0.2509(3) 0.0496 1.0000 Uani . . . . . .
C21 C 0.6609(5) 0.0857(3) 0.2192(3) 0.0421 1.0000 Uani . . . . . .
C22 C 0.7083(6) 0.1050(4) 0.2603(3) 0.0552 1.0000 Uani . . . . . .
C23 C 0.7439(6) 0.0654(5) 0.2924(3) 0.0705 1.0000 Uani . . . . . .
C24 C 0.7330(8) 0.0080(5) 0.2837(5) 0.0819 1.0000 Uani . . . . . .
C25 C 0.6862(8) -0.0110(4) 0.2420(5) 0.0760 1.0000 Uani . . . . . .
C26 C 0.6506(6) 0.0272(4) 0.2102(4) 0.0586 1.0000 Uani . . . . . .
C27 C 0.7245(7) 0.1673(4) 0.2688(3) 0.0640 1.0000 Uani . . . . . .
C28 C 0.6004(8) 0.0074(4) 0.1643(4) 0.0710 1.0000 Uani . . . . . .
O1 O 0.8311(3) 0.0910(2) 0.15142(19) 0.0441 1.0000 Uani . . . . . .
P2 P 0.93628(13) 0.10237(8) 0.13761(7) 0.0406 1.0000 Uani . . . . . .
C29 C 1.0068(5) 0.1266(3) 0.1881(3) 0.0378 1.0000 Uani . . . . . .
C30 C 0.9682(6) 0.1195(3) 0.2348(3) 0.0460 1.0000 Uani . . . . . .
C31 C 1.0210(6) 0.1375(4) 0.2740(3) 0.0541 1.0000 Uani . . . . . .
C32 C 1.1131(7) 0.1617(4) 0.2683(3) 0.0543 1.0000 Uani . . . . . .
C33 C 1.1512(6) 0.1689(3) 0.2228(3) 0.0520 1.0000 Uani . . . . . .
C34 C 1.0998(5) 0.1505(3) 0.1832(3) 0.0457 1.0000 Uani . . . . . .
C35 C 0.9988(5) 0.0413(3) 0.1132(3) 0.0415 1.0000 Uani . . . . . .
C36 C 1.0156(6) -0.0058(4) 0.1426(3) 0.0563 1.0000 Uani . . . . . .
C37 C 1.0602(7) -0.0540(4) 0.1233(4) 0.0620 1.0000 Uani . . . . . .
C38 C 1.0916(6) -0.0545(4) 0.0765(4) 0.0577 1.0000 Uani . . . . . .
C39 C 1.0781(6) -0.0071(4) 0.0480(3) 0.0548 1.0000 Uani . . . . . .
C40 C 1.0309(5) 0.0399(4) 0.0668(3) 0.0509 1.0000 Uani . . . . . .
C41 C 0.851(2) 0.1716(10) 0.4413(7) 0.1694 0.506(11) Uani D U P . . .
Cl1 Cl 0.8881(7) 0.1109(5) 0.4064(3) 0.1681 0.506(11) Uani D U P . . .
Cl2 Cl 0.7627(8) 0.2028(5) 0.4011(3) 0.1709 0.506(11) Uani D U P . . .
C42 C 0.703(2) 0.4429(14) 0.4563(13) 0.2185 0.450(15) Uani D U P . . .
Cl3 Cl 0.8053(13) 0.4330(6) 0.4184(6) 0.2170 0.450(15) Uani D U P . . .
Cl4 Cl 0.6457(13) 0.3831(6) 0.4303(6) 0.2198 0.450(15) Uani D U P . . .
C43 C 0.5830(17) 0.2967(12) 0.404(2) 0.1789 0.280(12) Uani D U P . . .
Cl5 Cl 0.6890(19) 0.3410(8) 0.4046(7) 0.1778 0.280(12) Uani D U P . . .
Cl6 Cl 0.6492(19) 0.2339(8) 0.3883(6) 0.1802 0.280(12) Uani D U P . . .
H1 H 0.950(7) 0.141(4) 0.103(4) 0.09(3) 1.0000 Uiso . . . . . .
H11 H 0.5651 0.2367 0.1562 0.0565 1.0000 Uiso . . . . . .
H12 H 0.4556 0.2084 0.1501 0.0565 1.0000 Uiso . . . . . .
H41 H 0.5571 0.0706 0.0358 0.1014 1.0000 Uiso . . . . . .
H51 H 0.4443 -0.0057 0.0269 0.1019 1.0000 Uiso . . . . . .
H61 H 0.2779 0.0070 0.0508 0.1015 1.0000 Uiso . . . . . .
H71 H 0.2380 0.0815 0.1045 0.1010 1.0000 Uiso . . . . . .
H81 H 0.3562 0.1536 0.1211 0.1007 1.0000 Uiso . . . . . .
H101 H 0.7071 0.2318 0.0377 0.1300 1.0000 Uiso . . . . . .
H111 H 0.6962 0.3095 -0.0180 0.1643 1.0000 Uiso . . . . . .
H121 H 0.5414 0.3448 -0.0429 0.1079 1.0000 Uiso . . . . . .
H131 H 0.3990 0.3143 -0.0027 0.0987 1.0000 Uiso . . . . . .
H141 H 0.4050 0.2383 0.0527 0.0744 1.0000 Uiso . . . . . .
H161 H 0.4888 0.2456 0.2385 0.0578 1.0000 Uiso . . . . . .
H171 H 0.3899 0.2494 0.3085 0.0706 1.0000 Uiso . . . . . .
H181 H 0.3280 0.1638 0.3428 0.0793 1.0000 Uiso . . . . . .
H191 H 0.3538 0.0764 0.3031 0.0719 1.0000 Uiso . . . . . .
H201 H 0.4637 0.0703 0.2364 0.0594 1.0000 Uiso . . . . . .
H231 H 0.7778 0.0784 0.3224 0.0845 1.0000 Uiso . . . . . .
H241 H 0.7588 -0.0203 0.3075 0.0982 1.0000 Uiso . . . . . .
H251 H 0.6792 -0.0528 0.2357 0.0912 1.0000 Uiso . . . . . .
H271 H 0.6940 0.1896 0.2420 0.0768 1.0000 Uiso . . . . . .
H272 H 0.7970 0.1754 0.2701 0.0768 1.0000 Uiso . . . . . .
H273 H 0.6933 0.1786 0.2999 0.0768 1.0000 Uiso . . . . . .
H281 H 0.5990 -0.0352 0.1634 0.0853 1.0000 Uiso . . . . . .
H282 H 0.6379 0.0221 0.1359 0.0853 1.0000 Uiso . . . . . .
H283 H 0.5312 0.0224 0.1633 0.0853 1.0000 Uiso . . . . . .
H301 H 0.9021 0.1012 0.2393 0.0551 1.0000 Uiso . . . . . .
H311 H 0.9925 0.1332 0.3069 0.0649 1.0000 Uiso . . . . . .
H321 H 1.1521 0.1738 0.2970 0.0652 1.0000 Uiso . . . . . .
H331 H 1.2169 0.1878 0.2186 0.0624 1.0000 Uiso . . . . . .
H341 H 1.1298 0.1545 0.1505 0.0548 1.0000 Uiso . . . . . .
H361 H 0.9957 -0.0049 0.1772 0.0676 1.0000 Uiso . . . . . .
H371 H 1.0695 -0.0886 0.1437 0.0744 1.0000 Uiso . . . . . .
H381 H 1.1243 -0.0892 0.0631 0.0692 1.0000 Uiso . . . . . .
H391 H 1.1022 -0.0069 0.0140 0.0657 1.0000 Uiso . . . . . .
H401 H 1.0199 0.0740 0.0459 0.0611 1.0000 Uiso . . . . . .
H411 H 0.9077 0.1978 0.4477 0.2033 0.5064 Uiso . . . . . .
H412 H 0.8201 0.1601 0.4724 0.2033 0.5064 Uiso . . . . . .
H421 H 0.7183 0.4385 0.4913 0.2624 0.4500 Uiso . . . . . .
H422 H 0.6670 0.4796 0.4510 0.2624 0.4500 Uiso . . . . . .
H431 H 0.5503 0.2940 0.4363 0.2147 0.2795 Uiso . . . . . .
H432 H 0.5332 0.3082 0.3795 0.2147 0.2795 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Br  ' -0.3740 2.4560 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851
41.4328 2.9557 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Ni  ' 0.2850 1.1130 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 . Ni1 . Br2 . 113.38(5) yes
Br1 . Ni1 . P1 . 95.27(6) yes
Br2 . Ni1 . P1 . 93.56(6) yes
Br1 . Ni1 . N1 . 150.44(15) yes
Br2 . Ni1 . N1 . 96.04(15) yes
P1 . Ni1 . N1 . 79.34(16) yes
Br1 . Ni1 . O1 . 89.86(15) yes
Br2 . Ni1 . O1 . 92.44(14) yes
P1 . Ni1 . O1 . 169.84(15) yes
N1 . Ni1 . O1 . 91.9(2) yes
Br1 . Ni1 . P2 . 77.73(5) yes
Br2 . Ni1 . P2 . 78.65(5) yes
P1 . Ni1 . P2 . 166.16(7) yes
N1 . Ni1 . P2 . 112.61(16) yes
O1 . Ni1 . P2 . 24.00(14) yes
Ni1 . P1 . C1 . 96.3(2) yes
Ni1 . P1 . C3 . 116.7(4) yes
C1 . P1 . C3 . 103.5(4) yes
Ni1 . P1 . C9 . 123.4(3) yes
C1 . P1 . C9 . 106.3(4) yes
C3 . P1 . C9 . 107.5(5) yes
Ni1 . N1 . C2 . 120.8(5) yes
Ni1 . N1 . C21 . 117.8(4) yes
C2 . N1 . C21 . 121.3(6) yes
P1 . C1 . C2 . 107.6(5) yes
P1 . C1 . H11 . 109.952 no
C2 . C1 . H11 . 109.948 no
P1 . C1 . H12 . 109.953 no
C2 . C1 . H12 . 109.945 no
H11 . C1 . H12 . 109.465 no
C1 . C2 . N1 . 117.5(7) yes
C1 . C2 . C15 . 115.9(6) yes
N1 . C2 . C15 . 126.6(7) yes
P1 . C3 . C4 . 117.3(5) yes
P1 . C3 . C8 . 123.6(5) yes
C4 . C3 . C8 . 118.9(5) yes
C3 . C4 . C5 . 120.3(5) yes
C3 . C4 . H41 . 119.865 no
C5 . C4 . H41 . 119.873 no
C4 . C5 . C6 . 120.2(5) yes
C4 . C5 . H51 . 119.918 no
C6 . C5 . H51 . 119.929 no
C5 . C6 . C7 . 119.8(5) yes
C5 . C6 . H61 . 120.083 no
C7 . C6 . H61 . 120.085 no
C6 . C7 . C8 . 119.8(5) yes
C6 . C7 . H71 . 120.091 no
C8 . C7 . H71 . 120.098 no
C7 . C8 . C3 . 120.4(5) yes
C7 . C8 . H81 . 119.811 no
C3 . C8 . H81 . 119.820 no
P1 . C9 . C10 . 119.5(7) yes
P1 . C9 . C14 . 122.2(7) yes
C10 . C9 . C14 . 118.1(8) yes
C9 . C10 . C11 . 119.4(10) yes
C9 . C10 . H101 . 120.294 no
C11 . C10 . H101 . 120.295 no
C10 . C11 . C12 . 121.4(12) yes
C10 . C11 . H111 . 119.284 no
C12 . C11 . H111 . 119.291 no
C11 . C12 . C13 . 118.7(10) yes
C11 . C12 . H121 . 120.654 no
C13 . C12 . H121 . 120.651 no
C12 . C13 . C14 . 121.5(9) yes
C12 . C13 . H131 . 119.231 no
C14 . C13 . H131 . 119.240 no
C9 . C14 . C13 . 120.5(9) yes
C9 . C14 . H141 . 119.737 no
C13 . C14 . H141 . 119.734 no
C2 . C15 . C16 . 118.5(6) yes
C2 . C15 . C20 . 122.2(7) yes
C16 . C15 . C20 . 119.2(7) yes
C15 . C16 . C17 . 120.8(7) yes
C15 . C16 . H161 . 119.606 no
C17 . C16 . H161 . 119.604 no
C16 . C17 . C18 . 119.8(8) yes
C16 . C17 . H171 . 120.100 no
C18 . C17 . H171 . 120.131 no
C17 . C18 . C19 . 119.7(8) yes
C17 . C18 . H181 . 120.132 no
C19 . C18 . H181 . 120.137 no
C18 . C19 . C20 . 121.4(8) yes
C18 . C19 . H191 . 119.323 no
C20 . C19 . H191 . 119.310 no
C19 . C20 . C15 . 118.9(8) yes
C19 . C20 . H201 . 120.543 no
C15 . C20 . H201 . 120.539 no
N1 . C21 . C22 . 120.7(7) yes
N1 . C21 . C26 . 118.2(7) yes
C22 . C21 . C26 . 120.9(7) yes
C21 . C22 . C23 . 118.5(9) yes
C21 . C22 . C27 . 121.1(8) yes
C23 . C22 . C27 . 120.4(8) yes
C22 . C23 . C24 . 120.6(10) yes
C22 . C23 . H231 . 119.700 no
C24 . C23 . H231 . 119.716 no
C23 . C24 . C25 . 120.5(9) yes
C23 . C24 . H241 . 119.739 no
C25 . C24 . H241 . 119.766 no
C24 . C25 . C26 . 119.7(9) yes
C24 . C25 . H251 . 120.144 no
C26 . C25 . H251 . 120.156 no
C21 . C26 . C25 . 119.9(9) yes
C21 . C26 . C28 . 119.6(8) yes
C25 . C26 . C28 . 120.6(9) yes
C22 . C27 . H271 . 109.464 no
C22 . C27 . H272 . 109.471 no
H271 . C27 . H272 . 109.474 no
C22 . C27 . H273 . 109.464 no
H271 . C27 . H273 . 109.473 no
H272 . C27 . H273 . 109.482 no
C26 . C28 . H281 . 109.467 no
C26 . C28 . H282 . 109.466 no
H281 . C28 . H282 . 109.466 no
C26 . C28 . H283 . 109.477 no
H281 . C28 . H283 . 109.478 no
H282 . C28 . H283 . 109.473 no
Ni1 . O1 . P2 . 122.4(3) yes
Ni1 . P2 . O1 . 33.64(19) yes
Ni1 . P2 . C29 . 124.3(2) yes
O1 . P2 . C29 . 111.2(3) yes
Ni1 . P2 . C35 . 125.0(2) yes
O1 . P2 . C35 . 113.7(3) yes
C29 . P2 . C35 . 107.4(3) yes
Ni1 . P2 . H1 . 82(4) no
O1 . P2 . H1 . 116(4) no
C29 . P2 . H1 . 106(4) no
C35 . P2 . H1 . 102(4) no
P2 . C29 . C30 . 119.2(6) yes
P2 . C29 . C34 . 122.4(6) yes
C30 . C29 . C34 . 118.3(7) yes
C29 . C30 . C31 . 120.3(7) yes
C29 . C30 . H301 . 119.855 no
C31 . C30 . H301 . 119.857 no
C30 . C31 . C32 . 120.3(8) yes
C30 . C31 . H311 . 119.833 no
C32 . C31 . H311 . 119.822 no
C31 . C32 . C33 . 119.8(8) yes
C31 . C32 . H321 . 120.111 no
C33 . C32 . H321 . 120.092 no
C32 . C33 . C34 . 120.6(7) yes
C32 . C33 . H331 . 119.709 no
C34 . C33 . H331 . 119.700 no
C29 . C34 . C33 . 120.6(8) yes
C29 . C34 . H341 . 119.723 no
C33 . C34 . H341 . 119.717 no
P2 . C35 . C36 . 119.1(6) yes
P2 . C35 . C40 . 121.8(6) yes
C36 . C35 . C40 . 119.1(7) yes
C35 . C36 . C37 . 119.2(8) yes
C35 . C36 . H361 . 120.383 no
C37 . C36 . H361 . 120.373 no
C36 . C37 . C38 . 120.5(9) yes
C36 . C37 . H371 . 119.753 no
C38 . C37 . H371 . 119.736 no
C37 . C38 . C39 . 120.1(8) yes
C37 . C38 . H381 . 119.936 no
C39 . C38 . H381 . 119.930 no
C38 . C39 . C40 . 119.1(8) yes
C38 . C39 . H391 . 120.465 no
C40 . C39 . H391 . 120.463 no
C39 . C40 . C35 . 121.8(8) yes
C39 . C40 . H401 . 119.089 no
C35 . C40 . H401 . 119.093 no
Cl1 . C41 . Cl2 . 99.9(7) yes
Cl1 . C41 . H411 . 111.808 no
Cl2 . C41 . H411 . 111.812 no
Cl1 . C41 . H412 . 111.800 no
Cl2 . C41 . H412 . 111.805 no
H411 . C41 . H412 . 109.469 no
C41 . Cl2 . Cl6 . 152.6(12) yes
Cl3 . C42 . Cl4 . 89.7(8) yes
Cl3 . C42 . H421 . 114.096 no
Cl4 . C42 . H421 . 114.110 no
Cl3 . C42 . H422 . 114.228 no
Cl4 . C42 . H422 . 114.244 no
H421 . C42 . H422 . 109.453 no
C42 . Cl3 . Cl4 . 45.2(5) yes
C42 . Cl4 . Cl3 . 45.1(5) yes
C42 . Cl4 . Cl5 . 127.5(15) yes
Cl3 . Cl4 . Cl5 . 84.0(12) yes
Cl5 . C43 . Cl6 . 94.6(8) yes
Cl5 . C43 . H431 . 113.066 no
Cl6 . C43 . H431 . 113.058 no
Cl5 . C43 . H432 . 113.081 no
Cl6 . C43 . H432 . 113.052 no
H431 . C43 . H432 . 109.460 no
C43 . Cl5 . Cl4 . 94.6(18) yes
C43 . Cl5 . Cl6 . 42.9(5) yes
Cl4 . Cl5 . Cl6 . 134.8(15) yes
C43 . Cl6 . Cl2 . 137.9(19) yes
C43 . Cl6 . Cl5 . 42.6(5) yes
Cl2 . Cl6 . Cl5 . 100.8(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . Br1 . 2.4736(13) yes
Ni1 . Br2 . 2.4634(12) yes
Ni1 . P1 . 2.329(2) yes
Ni1 . N1 . 2.111(6) yes
Ni1 . O1 . 2.041(5) yes
Ni1 . P2 . 3.112(2) yes
P1 . C1 . 1.824(9) yes
P1 . C3 . 1.839(6) yes
P1 . C9 . 1.816(8) yes
N1 . C2 . 1.295(8) yes
N1 . C21 . 1.439(9) yes
C1 . C2 . 1.518(11) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . C15 . 1.483(10) yes
C3 . C4 . 1.371(7) yes
C3 . C8 . 1.373(7) yes
C4 . C5 . 1.366(7) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.362(7) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.360(7) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.375(7) yes
C7 . H71 . 1.000 no
C8 . H81 . 1.000 no
C9 . C10 . 1.368(13) yes
C9 . C14 . 1.390(11) yes
C10 . C11 . 1.406(15) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.356(18) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.341(15) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.378(14) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C15 . C16 . 1.387(10) yes
C15 . C20 . 1.382(10) yes
C16 . C17 . 1.371(12) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.373(13) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.360(13) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.385(12) yes
C19 . H191 . 1.000 no
C20 . H201 . 1.000 no
C21 . C22 . 1.389(11) yes
C21 . C26 . 1.401(11) yes
C22 . C23 . 1.377(13) yes
C22 . C27 . 1.498(13) yes
C23 . C24 . 1.376(16) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.397(17) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.350(13) yes
C25 . H251 . 1.000 no
C26 . C28 . 1.521(14) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
O1 . P2 . 1.498(5) yes
P2 . C29 . 1.791(8) yes
P2 . C35 . 1.799(8) yes
P2 . H1 . 1.32(10) no
C29 . C30 . 1.412(11) yes
C29 . C34 . 1.386(10) yes
C30 . C31 . 1.373(12) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.378(13) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.378(12) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.375(12) yes
C33 . H331 . 1.000 no
C34 . H341 . 1.000 no
C35 . C36 . 1.393(11) yes
C35 . C40 . 1.362(11) yes
C36 . C37 . 1.391(12) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.370(13) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.378(13) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.379(11) yes
C39 . H391 . 1.000 no
C40 . H401 . 1.000 no
C41 . Cl1 . 1.794(9) yes
C41 . Cl2 . 1.794(9) yes
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
Cl2 . Cl6 . 1.74(3) yes
C42 . Cl3 . 1.756(10) yes
C42 . Cl4 . 1.759(10) yes
C42 . H421 . 1.001 no
C42 . H422 . 0.999 no
Cl3 . Cl4 . 2.479(18) yes
Cl4 . Cl5 . 1.35(2) yes
C43 . Cl5 . 1.771(10) yes
C43 . Cl6 . 1.781(10) yes
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
Cl5 . Cl6 . 2.609(18) yes
