#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/29/4312933.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_4312933
loop_
_publ_author_name
'Dirk Walther'
'Stefan Liesicke'
'Lars Böttcher'
'Reinald Fischer'
'Helmar Görls'
'Gavin Vaughan'
_publ_contact_author
;
         Dirk Walther
         Friedrich-Schiller-Universität Jena
         Institut für Anorganische und Analytische Chemie
         August-Bebel-Str. 2
         D-07743 Jena
         Germany
;
_publ_contact_author_email       'cdw@rz.uni-jena.de.de '
_publ_contact_author_fax         '03641 9-48102 '
_publ_contact_author_phone       '03641 9-48110 '
_publ_section_title
;
 Metal Complexes with 2,3-Bis(diphenylphosphino)-1,4-diazadiene Ligands:
 Synthesis, Structures, and an Intramolecular Metal-Mediated [4 + 2]
 Cycloaddition Employing a Benzene Ring as a Dienophile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              625
_journal_page_last               632
_journal_paper_doi               10.1021/ic020534w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C54 H62 Br2 N2 Ni O2 P2'
_chemical_formula_weight         1051.53
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.571(2)
_cell_length_b                   14.2390(10)
_cell_length_c                   21.549(3)
_cell_measurement_temperature    183(2)
_cell_volume                     5505.1(12)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        MOLEN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.1365
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9546
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.21
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.8041
_exptl_absorpt_correction_T_min  0.7024
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1138P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                5082
_reflns_number_total             9261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020534w_6.cif
_cod_data_source_block           FO1398
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        5505.1(10)
_cod_database_code               4312933
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
Ni Ni 0.84272(5) 0.27679(6) 0.24571(4) 0.0244(2) Uani 1 1 d . . .
Br1 Br 0.96207(4) 0.28646(6) 0.31458(4) 0.0360(2) Uani 1 1 d . . .
Br2 Br 0.78168(4) 0.32543(6) 0.32236(3) 0.0340(2) Uani 1 1 d . . .
P1 P 0.89046(10) 0.23622(13) 0.16921(8) 0.0233(4) Uani 1 1 d . . .
P2 P 0.73559(10) 0.27139(13) 0.17829(8) 0.0240(4) Uani 1 1 d . . .
N1 N 0.8325(3) 0.1744(4) 0.0413(2) 0.0242(13) Uani 1 1 d . . .
N2 N 0.6879(3) 0.2165(4) 0.0487(3) 0.0293(14) Uani 1 1 d . . .
C1 C 0.8162(4) 0.2069(5) 0.0995(3) 0.0245(16) Uani 1 1 d . . .
C2 C 0.7466(4) 0.2259(5) 0.1025(3) 0.0229(15) Uani 1 1 d . . .
C3 C 0.7042(4) 0.2225(5) -0.0111(3) 0.0276(16) Uani 1 1 d . . .
C4 C 0.7769(4) 0.2099(5) -0.0152(3) 0.0236(16) Uani 1 1 d . . .
C5 C 0.7966(4) 0.2283(5) -0.0709(3) 0.0309(17) Uani 1 1 d . . .
H5A H 0.8474 0.2239 -0.0717 0.037 Uiso 1 1 calc R . .
C6 C 0.7424(4) 0.2537(5) -0.1273(3) 0.0306(18) Uani 1 1 d . . .
C7 C 0.6691(4) 0.2599(6) -0.1235(4) 0.0351(19) Uani 1 1 d . . .
H7A H 0.6310 0.2741 -0.1611 0.042 Uiso 1 1 calc R . .
C8 C 0.6501(4) 0.2458(6) -0.0661(4) 0.038(2) Uani 1 1 d . . .
H8A H 0.5997 0.2522 -0.0646 0.045 Uiso 1 1 calc R . .
C9 C 0.7658(5) 0.2727(7) -0.1894(4) 0.046(2) Uani 1 1 d . . .
C10 C 0.8071(9) 0.1924(11) -0.2069(6) 0.137(7) Uani 1 1 d . . .
H10A H 0.7741 0.1377 -0.2169 0.205 Uiso 1 1 calc R . .
H10B H 0.8498 0.1774 -0.1709 0.205 Uiso 1 1 calc R . .
H10C H 0.8248 0.2089 -0.2446 0.205 Uiso 1 1 calc R . .
C11 C 0.7029(6) 0.2966(11) -0.2445(5) 0.113(6) Uani 1 1 d . . .
H11A H 0.6673 0.2444 -0.2532 0.170 Uiso 1 1 calc R . .
H11B H 0.7215 0.3081 -0.2824 0.170 Uiso 1 1 calc R . .
H11C H 0.6780 0.3532 -0.2345 0.170 Uiso 1 1 calc R . .
C12 C 0.8218(9) 0.3562(11) -0.1765(6) 0.124(6) Uani 1 1 d . . .
H12A H 0.7973 0.4122 -0.1651 0.186 Uiso 1 1 calc R . .
H12B H 0.8386 0.3689 -0.2152 0.186 Uiso 1 1 calc R . .
H12C H 0.8649 0.3401 -0.1410 0.186 Uiso 1 1 calc R . .
C13 C 0.8477(4) 0.0740(5) 0.0387(3) 0.0249(16) Uani 1 1 d . . .
C14 C 0.8193(5) 0.0105(5) 0.0756(4) 0.040(2) Uani 1 1 d . . .
H14A H 0.7888 0.0322 0.1019 0.048 Uiso 1 1 calc R . .
C15 C 0.8356(5) -0.0843(6) 0.0738(4) 0.052(2) Uani 1 1 d . . .
H15A H 0.8162 -0.1268 0.0993 0.062 Uiso 1 1 calc R . .
C16 C 0.8794(4) -0.1189(5) 0.0358(3) 0.0314(18) Uani 1 1 d . . .
C17 C 0.9065(4) -0.0534(5) -0.0006(4) 0.0344(19) Uani 1 1 d . . .
H17A H 0.9364 -0.0742 -0.0276 0.041 Uiso 1 1 calc R . .
C18 C 0.8908(4) 0.0411(5) 0.0017(4) 0.0344(19) Uani 1 1 d . . .
H18A H 0.9108 0.0839 -0.0232 0.041 Uiso 1 1 calc R . .
C19 C 0.8979(5) -0.2224(6) 0.0349(5) 0.050(2) Uani 1 1 d . . .
C20 C 0.8432(6) -0.2847(6) 0.0584(6) 0.071(3) Uani 1 1 d . . .
H20A H 0.7938 -0.2810 0.0280 0.107 Uiso 1 1 calc R . .
H20B H 0.8399 -0.2632 0.1008 0.107 Uiso 1 1 calc R . .
H20C H 0.8607 -0.3499 0.0615 0.107 Uiso 1 1 calc R . .
C21 C 0.9059(14) -0.2553(8) -0.0288(8) 0.210(13) Uani 1 1 d . . .
H21A H 0.8587 -0.2463 -0.0613 0.316 Uiso 1 1 calc R . .
H21B H 0.9191 -0.3221 -0.0261 0.316 Uiso 1 1 calc R . .
H21C H 0.9453 -0.2192 -0.0407 0.316 Uiso 1 1 calc R . .
C22 C 0.9745(7) -0.2369(8) 0.0841(10) 0.151(8) Uani 1 1 d . . .
H22A H 0.9717 -0.2141 0.1264 0.226 Uiso 1 1 calc R . .
H22B H 1.0129 -0.2018 0.0701 0.226 Uiso 1 1 calc R . .
H22C H 0.9871 -0.3038 0.0869 0.226 Uiso 1 1 calc R . .
C23 C 0.9507(4) 0.1329(5) 0.1862(3) 0.0281(17) Uani 1 1 d . . .
C24 C 0.9362(5) 0.0675(6) 0.2288(4) 0.043(2) Uani 1 1 d . . .
H24A H 0.8979 0.0783 0.2499 0.051 Uiso 1 1 calc R . .
C25 C 0.9780(6) -0.0131(6) 0.2403(5) 0.059(3) Uani 1 1 d . . .
H25A H 0.9687 -0.0579 0.2700 0.071 Uiso 1 1 calc R . .
C26 C 1.0333(5) -0.0305(6) 0.2095(4) 0.051(2) Uani 1 1 d . . .
H26A H 1.0615 -0.0869 0.2175 0.061 Uiso 1 1 calc R . .
C27 C 1.0466(5) 0.0334(6) 0.1681(4) 0.051(2) Uani 1 1 d . . .
H27A H 1.0843 0.0216 0.1466 0.061 Uiso 1 1 calc R . .
C28 C 1.0065(4) 0.1161(6) 0.1560(4) 0.039(2) Uani 1 1 d . . .
H28A H 1.0174 0.1611 0.1272 0.047 Uiso 1 1 calc R . .
C29 C 0.9423(4) 0.3293(5) 0.1409(3) 0.0262(16) Uani 1 1 d . . .
C30 C 1.0160(4) 0.3493(6) 0.1734(4) 0.040(2) Uani 1 1 d . . .
H30A H 1.0405 0.3125 0.2095 0.048 Uiso 1 1 calc R . .
C31 C 1.0534(5) 0.4224(6) 0.1533(4) 0.046(2) Uani 1 1 d . . .
H31A H 1.1028 0.4377 0.1766 0.055 Uiso 1 1 calc R . .
C32 C 1.0186(5) 0.4733(6) 0.0991(4) 0.049(2) Uani 1 1 d . . .
H32A H 1.0449 0.5214 0.0836 0.059 Uiso 1 1 calc R . .
C33 C 0.9459(5) 0.4540(6) 0.0678(4) 0.050(2) Uani 1 1 d . . .
H33A H 0.9214 0.4905 0.0316 0.060 Uiso 1 1 calc R . .
C34 C 0.9078(4) 0.3817(5) 0.0884(4) 0.0357(19) Uani 1 1 d . . .
H34A H 0.8577 0.3684 0.0661 0.043 Uiso 1 1 calc R . .
C35 C 0.6649(4) 0.1963(5) 0.1963(3) 0.0286(17) Uani 1 1 d . . .
C36 C 0.6182(4) 0.2287(6) 0.2330(4) 0.041(2) Uani 1 1 d . . .
H36A H 0.6191 0.2928 0.2453 0.049 Uiso 1 1 calc R . .
C37 C 0.5711(5) 0.1670(8) 0.2510(4) 0.060(3) Uani 1 1 d . . .
H37A H 0.5401 0.1882 0.2770 0.071 Uiso 1 1 calc R . .
C38 C 0.5678(5) 0.0725(7) 0.2317(4) 0.053(3) Uani 1 1 d . . .
H38A H 0.5347 0.0302 0.2445 0.064 Uiso 1 1 calc R . .
C39 C 0.6123(5) 0.0419(6) 0.1945(4) 0.046(2) Uani 1 1 d . . .
H39A H 0.6093 -0.0216 0.1805 0.055 Uiso 1 1 calc R . .
C40 C 0.6614(4) 0.1022(5) 0.1772(4) 0.0326(18) Uani 1 1 d . . .
H40A H 0.6932 0.0799 0.1523 0.039 Uiso 1 1 calc R . .
C41 C 0.6955(4) 0.3872(5) 0.1582(3) 0.0260(16) Uani 1 1 d . . .
C42 C 0.7436(5) 0.4642(5) 0.1711(4) 0.0367(19) Uani 1 1 d . . .
H42A H 0.7952 0.4545 0.1901 0.044 Uiso 1 1 calc R . .
C43 C 0.7171(5) 0.5540(6) 0.1567(4) 0.044(2) Uani 1 1 d . . .
H43A H 0.7502 0.6060 0.1661 0.052 Uiso 1 1 calc R . .
C44 C 0.6427(6) 0.5680(6) 0.1285(4) 0.051(2) Uani 1 1 d . . .
H44A H 0.6243 0.6300 0.1189 0.061 Uiso 1 1 calc R . .
C45 C 0.5942(5) 0.4921(6) 0.1140(4) 0.051(2) Uani 1 1 d . . .
H45A H 0.5430 0.5024 0.0938 0.061 Uiso 1 1 calc R . .
C46 C 0.6204(5) 0.4006(6) 0.1288(4) 0.039(2) Uani 1 1 d . . .
H46A H 0.5874 0.3485 0.1190 0.047 Uiso 1 1 calc R . .
O1 O 0.5306(3) 0.2206(4) 0.0351(3) 0.0479(15) Uani 1 1 d . . .
C47 C 0.5082(5) 0.1235(7) 0.0214(5) 0.067(3) Uani 1 1 d . . .
H47A H 0.5130 0.0884 0.0619 0.080 Uiso 1 1 calc R . .
H47B H 0.5402 0.0931 -0.0030 0.080 Uiso 1 1 calc R . .
C48 C 0.4286(5) 0.1240(7) -0.0174(5) 0.057(3) Uani 1 1 d . . .
H48A H 0.3995 0.0742 -0.0028 0.069 Uiso 1 1 calc R . .
H48B H 0.4251 0.1149 -0.0636 0.069 Uiso 1 1 calc R . .
C49 C 0.4014(5) 0.2212(7) -0.0046(4) 0.059(3) Uani 1 1 d . . .
H49A H 0.3616 0.2436 -0.0417 0.071 Uiso 1 1 calc R . .
H49B H 0.3825 0.2214 0.0343 0.071 Uiso 1 1 calc R . .
C50 C 0.4705(5) 0.2806(7) 0.0048(5) 0.066(3) Uani 1 1 d . . .
H50A H 0.4765 0.3032 -0.0370 0.079 Uiso 1 1 calc R . .
H50B H 0.4679 0.3355 0.0322 0.079 Uiso 1 1 calc R . .
O2 O 0.8242(8) 0.3427(10) -0.3555(7) 0.069(4) Uiso 0.50 1 d P . .
C51 C 0.7782(11) 0.4087(13) -0.3931(9) 0.058(5) Uiso 0.50 1 d P . .
H51A H 0.7599 0.3830 -0.4370 0.070 Uiso 0.50 1 calc PR . .
H51B H 0.7343 0.4182 -0.3757 0.070 Uiso 0.50 1 calc PR . .
C52 C 0.8090(11) 0.4913(14) -0.3970(9) 0.062(5) Uiso 0.50 1 d P . .
H52A H 0.7741 0.5428 -0.3944 0.074 Uiso 0.50 1 calc PR . .
H52B H 0.8236 0.4971 -0.4379 0.074 Uiso 0.50 1 calc PR . .
C53 C 0.8747(14) 0.4940(17) -0.3420(11) 0.087(7) Uiso 0.50 1 d P . .
H53A H 0.8641 0.5253 -0.3043 0.104 Uiso 0.50 1 calc PR . .
H53B H 0.9177 0.5247 -0.3528 0.104 Uiso 0.50 1 calc PR . .
C54 C 0.8866(10) 0.3870(12) -0.3316(8) 0.048(4) Uiso 0.50 1 d P . .
H54A H 0.9249 0.3650 -0.3529 0.058 Uiso 0.50 1 calc PR . .
H54B H 0.9045 0.3734 -0.2851 0.058 Uiso 0.50 1 calc PR . .
O3 O 0.7744(8) -0.4710(10) -0.0634(7) 0.073(4) Uiso 0.50 1 d P . .
C55 C 0.7329(9) -0.5089(12) -0.0306(8) 0.043(4) Uiso 0.50 1 d P . .
H55A H 0.7552 -0.4935 0.0152 0.052 Uiso 0.50 1 calc PR . .
H55B H 0.7365 -0.5778 -0.0348 0.052 Uiso 0.50 1 calc PR . .
C56 C 0.6488(13) -0.4835(17) -0.0459(11) 0.080(7) Uiso 0.50 1 d P . .
H56A H 0.6169 -0.5401 -0.0495 0.096 Uiso 0.50 1 calc PR . .
H56B H 0.6377 -0.4400 -0.0137 0.096 Uiso 0.50 1 calc PR . .
C57 C 0.6416(16) -0.437(2) -0.1091(13) 0.104(9) Uiso 0.50 1 d P . .
H57A H 0.6154 -0.4788 -0.1446 0.125 Uiso 0.50 1 calc PR . .
H57B H 0.6134 -0.3777 -0.1117 0.125 Uiso 0.50 1 calc PR . .
C58 C 0.7111(14) -0.4208(19) -0.1123(12) 0.093(8) Uiso 0.50 1 d P . .
H58A H 0.7201 -0.3524 -0.1076 0.112 Uiso 0.50 1 calc PR . .
H58B H 0.7146 -0.4383 -0.1559 0.112 Uiso 0.50 1 calc PR . .
H1N2 H 0.639(5) 0.229(6) 0.048(4) 0.06(3) 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'
N N 0.0061 0.0033 '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'
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'
Br Br -0.2901 2.4595 '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
P2 Ni P1 87.99(7) . . ?
P2 Ni Br1 176.75(7) . . ?
P1 Ni Br1 89.51(6) . . ?
P2 Ni Br2 87.42(6) . . ?
P1 Ni Br2 175.07(7) . . ?
Br1 Ni Br2 95.02(4) . . ?
C1 P1 C23 106.1(3) . . ?
C1 P1 C29 104.1(3) . . ?
C23 P1 C29 107.5(3) . . ?
C1 P1 Ni 108.9(2) . . ?
C23 P1 Ni 114.6(2) . . ?
C29 P1 Ni 114.8(2) . . ?
C35 P2 C41 108.2(3) . . ?
C35 P2 C2 103.8(3) . . ?
C41 P2 C2 104.1(3) . . ?
C35 P2 Ni 118.3(2) . . ?
C41 P2 Ni 112.4(2) . . ?
C2 P2 Ni 108.8(2) . . ?
C1 N1 C13 115.7(5) . . ?
C1 N1 C4 110.5(5) . . ?
C13 N1 C4 113.9(5) . . ?
C2 N2 C3 117.1(6) . . ?
C2 C1 N1 122.0(6) . . ?
C2 C1 P1 116.9(5) . . ?
N1 C1 P1 120.7(5) . . ?
C1 C2 N2 120.3(6) . . ?
C1 C2 P2 116.7(5) . . ?
N2 C2 P2 122.8(5) . . ?
C4 C3 C8 118.7(7) . . ?
C4 C3 N2 119.7(6) . . ?
C8 C3 N2 121.5(7) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 N1 120.2(6) . . ?
C3 C4 N1 118.7(6) . . ?
C4 C5 C6 120.8(7) . . ?
C7 C6 C5 117.3(7) . . ?
C7 C6 C9 122.8(7) . . ?
C5 C6 C9 119.8(7) . . ?
C8 C7 C6 121.5(7) . . ?
C7 C8 C3 120.3(7) . . ?
C11 C9 C10 109.2(10) . . ?
C11 C9 C6 113.6(7) . . ?
C10 C9 C6 111.6(8) . . ?
C11 C9 C12 108.8(10) . . ?
C10 C9 C12 105.6(11) . . ?
C6 C9 C12 107.8(7) . . ?
C18 C13 C14 118.7(7) . . ?
C18 C13 N1 120.8(6) . . ?
C14 C13 N1 120.5(6) . . ?
C15 C14 C13 119.8(7) . . ?
C16 C15 C14 122.0(8) . . ?
C15 C16 C17 116.5(7) . . ?
C15 C16 C19 121.6(7) . . ?
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
Ni P2 2.141(2) . ?
Ni P1 2.143(2) . ?
Ni Br1 2.3315(12) . ?
Ni Br2 2.3365(12) . ?
P1 C1 1.807(7) . ?
P1 C23 1.827(7) . ?
P1 C29 1.833(7) . ?
P2 C35 1.811(7) . ?
P2 C41 1.815(7) . ?
P2 C2 1.817(7) . ?
N1 C1 1.440(9) . ?
N1 C13 1.461(9) . ?
N1 C4 1.469(8) . ?
N2 C2 1.377(9) . ?
N2 C3 1.402(9) . ?
C1 C2 1.338(9) . ?
C3 C4 1.386(10) . ?
C3 C8 1.383(10) . ?
C4 C5 1.368(10) . ?
C5 C6 1.409(10) . ?
C6 C7 1.388(10) . ?
C6 C9 1.534(10) . ?
C7 C8 1.384(10) . ?
C9 C11 1.474(13) . ?
C9 C10 1.480(15) . ?
C9 C12 1.558(15) . ?
C13 C18 1.350(10) . ?
C13 C14 1.395(10) . ?
C14 C15 1.387(11) . ?
C15 C16 1.384(11) . ?
C16 C17 1.394(10) . ?
C16 C19 1.515(11) . ?
C17 C18 1.380(10) . ?
C19 C21 1.493(14) . ?
C19 C20 1.531(12) . ?
C19 C22 1.552(16) . ?
C23 C28 1.378(10) . ?
C23 C24 1.383(10) . ?
C24 C25 1.372(11) . ?
C25 C26 1.382(12) . ?
C26 C27 1.341(12) . ?
C27 C28 1.381(11) . ?
C29 C34 1.368(10) . ?
C29 C30 1.397(10) . ?
C30 C31 1.383(11) . ?
C31 C32 1.386(12) . ?
C32 C33 1.373(12) . ?
C33 C34 1.385(11) . ?
C35 C36 1.394(10) . ?
C35 C40 1.398(10) . ?
C36 C37 1.365(12) . ?
C37 C38 1.405(13) . ?
C38 C39 1.363(12) . ?
C39 C40 1.374(11) . ?
C41 C46 1.388(10) . ?
C41 C42 1.396(10) . ?
C42 C43 1.376(10) . ?
C43 C44 1.373(12) . ?
C44 C45 1.390(13) . ?
C45 C46 1.399(11) . ?
O1 C50 1.423(10) . ?
O1 C47 1.452(11) . ?
C47 C48 1.499(12) . ?
C48 C49 1.523(13) . ?
C49 C50 1.505(13) . ?
O2 C54 1.30(2) . ?
O2 C51 1.38(2) . ?
C51 C52 1.32(2) . ?
C52 C53 1.46(3) . ?
C53 C54 1.55(3) . ?
O3 C55 1.292(19) . ?
O3 C58 1.54(3) . ?
C55 C56 1.55(3) . ?
C56 C57 1.49(3) . ?
C57 C58 1.33(3) . ?
