#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:03:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178735 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/46/4084632.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_4084632
loop_
_publ_author_name
'Vabre, Boris'
'Deschamps, Félix'
'Zargarian, Davit'
_publ_section_title
;
 Ortho Derivatization of Phenols through C--H Nickelation: Synthesis,
 Characterization, and Reactivities of Ortho-Nickelated Phosphinite
 Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6623
_journal_paper_doi               10.1021/om500938u
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C26 H42 Br2 Ni O4 P2'
_chemical_formula_sum            'C26 H42 Br2 Ni O4 P2'
_chemical_formula_weight         699.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                102.066(1)
_cell_angle_beta                 96.868(1)
_cell_angle_gamma                96.906(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0321(2)
_cell_length_b                   11.0400(3)
_cell_length_c                   15.7000(4)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.72
_cell_measurement_theta_min      4.14
_cell_volume                     1502.84(7)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2 (Bruker AXS, 0)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79263
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.175
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    5.283
_exptl_absorpt_correction_T_max  0.1209
_exptl_absorpt_correction_T_min  0.1112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.808
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0403P)²+5.9162P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5606
_reflns_number_total             5630
_cod_data_source_file            om500938u_si_002.cif
_cod_data_source_block           BORS97
_cod_depositor_comments
'Adding full bibliography for 4084629--4084634.cif.'
_cod_database_code               4084632
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.226
_shelx_estimated_absorpt_t_min   0.087
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C213(H213), C210(H210), C110(H110), C113(H113)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C16(H16), C15(H15), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C215(H21A,H21B,H21C), C214(H21D,H21E,H21F), C211(H21G,H21H,H21I), C212(H21J,
 H21K,H21L), C27(H27A,H27B,H27C), C111(H11A,H11B,H11C), C112(H11D,H11E,H11F),
 C115(H11G,H11H,H11I), C114(H11J,H11K,H11L), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br21 Br -0.20559(4) -0.01897(4) -0.10566(2) 0.02010(11) Uani 1 1 d . . .
Ni21 Ni 0.0000 0.0000 0.0000 0.01369(19) Uani 1 2 d S T P
P21 P -0.07400(10) 0.17156(9) 0.07541(6) 0.01443(19) Uani 1 1 d . . .
O22 O 0.5422(3) 0.5976(3) 0.13039(19) 0.0285(6) Uani 1 1 d . . .
O21 O 0.0464(3) 0.2682(3) 0.15547(16) 0.0192(5) Uani 1 1 d . . .
C21 C 0.1708(4) 0.3477(4) 0.1466(2) 0.0177(7) Uani 1 1 d . . .
C22 C 0.2087(4) 0.4577(4) 0.2105(2) 0.0190(8) Uani 1 1 d . . .
H22 H 0.1497 0.4744 0.2566 0.023 Uiso 1 1 calc R . .
C23 C 0.3325(4) 0.5446(4) 0.2079(2) 0.0206(8) Uani 1 1 d . . .
H23 H 0.3583 0.6202 0.2520 0.025 Uiso 1 1 calc R . .
C24 C 0.4181(4) 0.5191(4) 0.1399(3) 0.0212(8) Uani 1 1 d . . .
C25 C 0.3809(4) 0.4080(4) 0.0766(2) 0.0201(8) Uani 1 1 d . . .
H25 H 0.4403 0.3906 0.0307 0.024 Uiso 1 1 calc R . .
C26 C 0.2575(4) 0.3220(4) 0.0798(2) 0.0196(8) Uani 1 1 d . . .
H26 H 0.2324 0.2459 0.0362 0.024 Uiso 1 1 calc R . .
C215 C -0.0641(5) 0.3144(4) -0.0539(3) 0.0248(8) Uani 1 1 d . . .
H21A H -0.1235 0.3549 -0.0931 0.037 Uiso 1 1 calc GR . .
H21B H -0.0333 0.2396 -0.0887 0.037 Uiso 1 1 calc GR . .
H21C H 0.0257 0.3728 -0.0228 0.037 Uiso 1 1 calc GR . .
C213 C -0.1603(5) 0.2762(4) 0.0135(3) 0.0212(8) Uani 1 1 d . . .
H213 H -0.2570 0.2273 -0.0210 0.025 Uiso 1 1 calc R . .
C214 C -0.2016(5) 0.3908(4) 0.0732(3) 0.0289(9) Uani 1 1 d . . .
H21D H -0.1111 0.4378 0.1124 0.043 Uiso 1 1 calc GR . .
H21E H -0.2764 0.3639 0.1085 0.043 Uiso 1 1 calc GR . .
H21F H -0.2440 0.4445 0.0372 0.043 Uiso 1 1 calc GR . .
C210 C -0.2100(4) 0.1319(4) 0.1477(2) 0.0178(7) Uani 1 1 d . . .
H210 H -0.2196 0.2118 0.1891 0.021 Uiso 1 1 calc R . .
C211 C -0.1484(5) 0.0467(5) 0.2036(3) 0.0303(10) Uani 1 1 d . . .
H21G H -0.2172 0.0327 0.2456 0.045 Uiso 1 1 calc GR . .
H21H H -0.0488 0.0862 0.2358 0.045 Uiso 1 1 calc GR . .
H21I H -0.1397 -0.0338 0.1654 0.045 Uiso 1 1 calc GR . .
C212 C -0.3680(5) 0.0760(5) 0.0987(3) 0.0331(10) Uani 1 1 d . . .
H21J H -0.3633 -0.0027 0.0572 0.050 Uiso 1 1 calc GR . .
H21K H -0.4072 0.1352 0.0664 0.050 Uiso 1 1 calc GR . .
H21L H -0.4348 0.0598 0.1412 0.050 Uiso 1 1 calc GR . .
C27 C 0.5671(7) 0.7215(5) 0.1813(4) 0.0478(14) Uani 1 1 d . . .
H27A H 0.4798 0.7628 0.1679 0.072 Uiso 1 1 calc GR . .
H27B H 0.6575 0.7675 0.1675 0.072 Uiso 1 1 calc GR . .
H27C H 0.5813 0.7204 0.2440 0.072 Uiso 1 1 calc GR . .
Br11 Br 0.65408(4) -0.05952(4) 0.39725(2) 0.01778(11) Uani 1 1 d . . .
Ni11 Ni 0.5000 0.0000 0.5000 0.01152(18) Uani 1 2 d S T P
P11 P 0.38977(10) 0.11518(8) 0.41659(5) 0.01234(18) Uani 1 1 d . . .
O11 O 0.4732(3) 0.1511(2) 0.33582(16) 0.0150(5) Uani 1 1 d . . .
O12 O 0.9402(4) 0.5414(3) 0.3717(2) 0.0343(7) Uani 1 1 d . . .
C11 C 0.5933(4) 0.2480(3) 0.3460(2) 0.0164(7) Uani 1 1 d . . .
C16 C 0.5793(4) 0.3287(3) 0.2896(2) 0.0182(7) Uani 1 1 d . . .
H16 H 0.4918 0.3165 0.2469 0.022 Uiso 1 1 calc R . .
C15 C 0.6946(5) 0.4279(4) 0.2961(3) 0.0236(8) Uani 1 1 d . . .
H15 H 0.6857 0.4835 0.2576 0.028 Uiso 1 1 calc R . .
C14 C 0.8215(5) 0.4453(4) 0.3584(3) 0.0245(8) Uani 1 1 d . . .
C13 C 0.8361(4) 0.3625(4) 0.4144(3) 0.0248(8) Uani 1 1 d . . .
H13 H 0.9240 0.3740 0.4568 0.030 Uiso 1 1 calc R . .
C12 C 0.7217(4) 0.2637(4) 0.4077(3) 0.0211(8) Uani 1 1 d . . .
H12 H 0.7312 0.2069 0.4452 0.025 Uiso 1 1 calc R . .
C110 C 0.3311(4) 0.2625(4) 0.4710(2) 0.0186(7) Uani 1 1 d . . .
H110 H 0.2522 0.2386 0.5065 0.022 Uiso 1 1 calc R . .
C111 C 0.4592(5) 0.3482(4) 0.5366(3) 0.0249(8) Uani 1 1 d . . .
H11A H 0.5336 0.3837 0.5044 0.037 Uiso 1 1 calc GR . .
H11B H 0.5078 0.2997 0.5745 0.037 Uiso 1 1 calc GR . .
H11C H 0.4184 0.4161 0.5729 0.037 Uiso 1 1 calc GR . .
C112 C 0.2560(5) 0.3310(4) 0.4060(3) 0.0250(9) Uani 1 1 d . . .
H11D H 0.2253 0.4073 0.4388 0.038 Uiso 1 1 calc GR . .
H11E H 0.1670 0.2762 0.3702 0.038 Uiso 1 1 calc GR . .
H11F H 0.3276 0.3532 0.3676 0.038 Uiso 1 1 calc GR . .
C113 C 0.2196(4) 0.0210(4) 0.3472(2) 0.0167(7) Uani 1 1 d . . .
H113 H 0.1897 0.0656 0.3000 0.020 Uiso 1 1 calc R . .
C115 C 0.0859(4) 0.0056(4) 0.3966(3) 0.0249(9) Uani 1 1 d . . .
H11G H -0.0004 -0.0461 0.3561 0.037 Uiso 1 1 calc GR . .
H11H H 0.0592 0.0881 0.4205 0.037 Uiso 1 1 calc GR . .
H11I H 0.1127 -0.0351 0.4449 0.037 Uiso 1 1 calc GR . .
C114 C 0.2547(5) -0.1069(4) 0.3018(3) 0.0241(8) Uani 1 1 d . . .
H11J H 0.2765 -0.1558 0.3459 0.036 Uiso 1 1 calc GR . .
H11K H 0.3426 -0.0950 0.2717 0.036 Uiso 1 1 calc GR . .
H11L H 0.1676 -0.1515 0.2587 0.036 Uiso 1 1 calc GR . .
C17 C 0.9196(6) 0.6382(4) 0.3262(4) 0.0382(11) Uani 1 1 d . . .
H17A H 0.9116 0.6043 0.2627 0.057 Uiso 1 1 calc GR . .
H17B H 1.0059 0.7054 0.3454 0.057 Uiso 1 1 calc GR . .
H17C H 0.8270 0.6717 0.3391 0.057 Uiso 1 1 calc GR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br21 Ni21 Br21 . 2 180.000(15 y
P21 Ni21 Br21 . 2 91.40(2) y
P21 Ni21 Br21 2 . 91.40(2) y
P21 Ni21 Br21 . . 88.60(2) y
P21 Ni21 Br21 2 2 88.60(2) y
P21 Ni21 P21 2 . 180.0 y
O21 P21 Ni21 . . 119.23(10) y
O21 P21 C213 . . 103.89(16) y
O21 P21 C210 . . 94.95(15) y
C213 P21 Ni21 . . 118.45(13) y
C213 P21 C210 . . 105.76(18) y
C210 P21 Ni21 . . 111.40(13) y
C24 O22 C27 . . 117.8(3) y
C21 O21 P21 . . 127.0(2) y
O21 C21 C22 . . 115.9(3) y
O21 C21 C26 . . 124.1(3) y
C22 C21 C26 . . 120.0(4) y
C21 C22 H22 . . 119.7 ?
C21 C22 C23 . . 120.6(4) y
C23 C22 H22 . . 119.7 ?
C22 C23 H23 . . 120.4 ?
C24 C23 C22 . . 119.1(3) y
C24 C23 H23 . . 120.4 ?
O22 C24 C23 . . 124.4(4) y
O22 C24 C25 . . 115.6(3) y
C25 C24 C23 . . 120.1(4) y
C24 C25 H25 . . 119.8 ?
C24 C25 C26 . . 120.3(4) y
C26 C25 H25 . . 119.8 ?
C21 C26 C25 . . 119.8(3) y
C21 C26 H26 . . 120.1 ?
C25 C26 H26 . . 120.1 ?
H21A C215 H21B . . 109.5 ?
H21A C215 H21C . . 109.5 ?
H21B C215 H21C . . 109.5 ?
C213 C215 H21A . . 109.5 ?
C213 C215 H21B . . 109.5 ?
C213 C215 H21C . . 109.5 ?
P21 C213 H213 . . 106.5 ?
C215 C213 P21 . . 112.9(3) y
C215 C213 H213 . . 106.5 ?
C214 C213 P21 . . 112.8(3) y
C214 C213 C215 . . 111.1(3) y
C214 C213 H213 . . 106.5 ?
C213 C214 H21D . . 109.5 ?
C213 C214 H21E . . 109.5 ?
C213 C214 H21F . . 109.5 ?
H21D C214 H21E . . 109.5 ?
H21D C214 H21F . . 109.5 ?
H21E C214 H21F . . 109.5 ?
P21 C210 H210 . . 107.0 ?
C211 C210 P21 . . 110.2(3) y
C211 C210 H210 . . 107.0 ?
C211 C210 C212 . . 111.3(4) y
C212 C210 P21 . . 113.9(3) y
C212 C210 H210 . . 107.0 ?
C210 C211 H21G . . 109.5 ?
C210 C211 H21H . . 109.5 ?
C210 C211 H21I . . 109.5 ?
H21G C211 H21H . . 109.5 ?
H21G C211 H21I . . 109.5 ?
H21H C211 H21I . . 109.5 ?
C210 C212 H21J . . 109.5 ?
C210 C212 H21K . . 109.5 ?
C210 C212 H21L . . 109.5 ?
H21J C212 H21K . . 109.5 ?
H21J C212 H21L . . 109.5 ?
H21K C212 H21L . . 109.5 ?
O22 C27 H27A . . 109.5 ?
O22 C27 H27B . . 109.5 ?
O22 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
Br11 Ni11 Br11 . 2_656 180.0 y
P11 Ni11 Br11 2_656 . 88.60(2) y
P11 Ni11 Br11 . 2_656 88.60(2) y
P11 Ni11 Br11 . . 91.40(2) y
P11 Ni11 Br11 2_656 2_656 91.40(2) y
P11 Ni11 P11 2_656 . 180.0 y
O11 P11 Ni11 . . 118.56(10) y
O11 P11 C110 . . 104.47(15) y
O11 P11 C113 . . 96.52(14) y
C110 P11 Ni11 . . 118.88(12) y
C113 P11 Ni11 . . 109.61(12) y
C113 P11 C110 . . 105.94(17) y
C11 O11 P11 . . 124.8(2) y
C14 O12 C17 . . 116.6(4) y
C16 C11 O11 . . 116.3(3) y
C12 C11 O11 . . 123.0(3) y
C12 C11 C16 . . 120.7(3) y
C11 C16 H16 . . 120.2 ?
C11 C16 C15 . . 119.6(4) y
C15 C16 H16 . . 120.2 ?
C16 C15 H15 . . 120.0 ?
C14 C15 C16 . . 120.0(4) y
C14 C15 H15 . . 120.0 ?
O12 C14 C15 . . 124.8(4) y
O12 C14 C13 . . 115.0(4) y
C15 C14 C13 . . 120.3(4) y
C14 C13 H13 . . 120.2 ?
C12 C13 C14 . . 119.7(4) y
C12 C13 H13 . . 120.2 ?
C11 C12 H12 . . 120.1 ?
C13 C12 C11 . . 119.9(4) y
C13 C12 H12 . . 120.1 ?
P11 C110 H110 . . 106.2 ?
C111 C110 P11 . . 112.3(3) y
C111 C110 H110 . . 106.2 ?
C111 C110 C112 . . 112.2(3) y
C112 C110 P11 . . 113.3(3) y
C112 C110 H110 . . 106.2 ?
C110 C111 H11A . . 109.5 ?
C110 C111 H11B . . 109.5 ?
C110 C111 H11C . . 109.5 ?
H11A C111 H11B . . 109.5 ?
H11A C111 H11C . . 109.5 ?
H11B C111 H11C . . 109.5 ?
C110 C112 H11D . . 109.5 ?
C110 C112 H11E . . 109.5 ?
C110 C112 H11F . . 109.5 ?
H11D C112 H11E . . 109.5 ?
H11D C112 H11F . . 109.5 ?
H11E C112 H11F . . 109.5 ?
P11 C113 H113 . . 107.3 ?
C115 C113 P11 . . 113.7(3) y
C115 C113 H113 . . 107.3 ?
C115 C113 C114 . . 110.7(3) y
C114 C113 P11 . . 110.2(3) y
C114 C113 H113 . . 107.3 ?
C113 C115 H11G . . 109.5 ?
C113 C115 H11H . . 109.5 ?
C113 C115 H11I . . 109.5 ?
H11G C115 H11H . . 109.5 ?
H11G C115 H11I . . 109.5 ?
H11H C115 H11I . . 109.5 ?
C113 C114 H11J . . 109.5 ?
C113 C114 H11K . . 109.5 ?
C113 C114 H11L . . 109.5 ?
H11J C114 H11K . . 109.5 ?
H11J C114 H11L . . 109.5 ?
H11K C114 H11L . . 109.5 ?
O12 C17 H17A . . 109.5 ?
O12 C17 H17B . . 109.5 ?
O12 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br21 Ni21 . 2.2953(4) y
Ni21 Br21 2 2.2953(4) y
Ni21 P21 . 2.2343(9) y
Ni21 P21 2 2.2343(9) y
P21 O21 . 1.654(3) y
P21 C213 . 1.842(4) y
P21 C210 . 1.844(4) y
O22 C24 . 1.375(5) y
O22 C27 . 1.409(5) y
O21 C21 . 1.379(5) y
C21 C22 . 1.381(5) y
C21 C26 . 1.385(5) y
C22 H22 . 0.9500 ?
C22 C23 . 1.393(6) y
C23 H23 . 0.9500 ?
C23 C24 . 1.393(6) y
C24 C25 . 1.384(6) y
C25 H25 . 0.9500 ?
C25 C26 . 1.388(5) y
C26 H26 . 0.9500 ?
C215 H21A . 0.9800 ?
C215 H21B . 0.9800 ?
C215 H21C . 0.9800 ?
C215 C213 . 1.539(5) y
C213 H213 . 1.0000 ?
C213 C214 . 1.523(6) y
C214 H21D . 0.9800 ?
C214 H21E . 0.9800 ?
C214 H21F . 0.9800 ?
C210 H210 . 1.0000 ?
C210 C211 . 1.523(5) y
C210 C212 . 1.528(5) y
C211 H21G . 0.9800 ?
C211 H21H . 0.9800 ?
C211 H21I . 0.9800 ?
C212 H21J . 0.9800 ?
C212 H21K . 0.9800 ?
C212 H21L . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
Br11 Ni11 . 2.2989(3) y
Ni11 Br11 2_656 2.2989(3) y
Ni11 P11 2_656 2.2387(8) y
Ni11 P11 . 2.2387(8) y
P11 O11 . 1.643(3) y
P11 C110 . 1.841(4) y
P11 C113 . 1.836(4) y
O11 C11 . 1.398(4) y
O12 C14 . 1.379(5) y
O12 C17 . 1.422(6) y
C11 C16 . 1.387(5) y
C11 C12 . 1.387(5) y
C16 H16 . 0.9500 ?
C16 C15 . 1.396(6) y
C15 H15 . 0.9500 ?
C15 C14 . 1.382(6) y
C14 C13 . 1.401(6) y
C13 H13 . 0.9500 ?
C13 C12 . 1.387(6) y
C12 H12 . 0.9500 ?
C110 H110 . 1.0000 ?
C110 C111 . 1.530(6) y
C110 C112 . 1.533(5) y
C111 H11A . 0.9800 ?
C111 H11B . 0.9800 ?
C111 H11C . 0.9800 ?
C112 H11D . 0.9800 ?
C112 H11E . 0.9800 ?
C112 H11F . 0.9800 ?
C113 H113 . 1.0000 ?
C113 C115 . 1.523(5) y
C113 C114 . 1.531(5) y
C115 H11G . 0.9800 ?
C115 H11H . 0.9800 ?
C115 H11I . 0.9800 ?
C114 H11J . 0.9800 ?
C114 H11K . 0.9800 ?
C114 H11L . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Ni21 P21 O21 C21 71.6(3) y
Ni21 P21 C213 C215 -51.7(3) y
Ni21 P21 C213 C214 -178.6(3) y
Ni21 P21 C210 C211 51.0(3) y
Ni21 P21 C210 C212 -74.9(3) y
P21 O21 C21 C22 148.6(3) y
P21 O21 C21 C26 -32.4(5) y
O22 C24 C25 C26 -179.8(3) y
O21 P21 C213 C215 83.3(3) y
O21 P21 C213 C214 -43.7(3) y
O21 P21 C210 C211 -73.1(3) y
O21 P21 C210 C212 161.0(3) y
O21 C21 C22 C23 179.9(3) y
O21 C21 C26 C25 -179.8(3) y
C21 C22 C23 C24 0.0(6) y
C22 C21 C26 C25 -0.9(6) y
C22 C23 C24 O22 179.8(4) y
C22 C23 C24 C25 -0.8(6) y
C23 C24 C25 C26 0.7(6) y
C24 C25 C26 C21 0.1(6) y
C26 C21 C22 C23 0.8(6) y
C213 P21 O21 C21 -62.9(3) y
C213 P21 C210 C211 -179.0(3) y
C213 P21 C210 C212 55.0(3) y
C210 P21 O21 C21 -170.5(3) y
C210 P21 C213 C215 -177.4(3) y
C210 P21 C213 C214 55.7(3) y
C27 O22 C24 C23 -13.3(6) y
C27 O22 C24 C25 167.3(4) y
Ni11 P11 O11 C11 -80.3(3) y
Ni11 P11 C110 C111 52.2(3) y
Ni11 P11 C110 C112 -179.4(2) y
Ni11 P11 C113 C115 76.8(3) y
Ni11 P11 C113 C114 -48.1(3) y
P11 O11 C11 C16 -130.9(3) y
P11 O11 C11 C12 50.0(5) y
O11 P11 C110 C111 -82.7(3) y
O11 P11 C110 C112 45.6(3) y
O11 P11 C113 C115 -159.7(3) y
O11 P11 C113 C114 75.4(3) y
O11 C11 C16 C15 179.8(3) y
O11 C11 C12 C13 -179.7(3) y
O12 C14 C13 C12 178.8(4) y
C11 C16 C15 C14 -0.1(5) y
C16 C11 C12 C13 1.3(6) y
C16 C15 C14 O12 -178.5(4) y
C16 C15 C14 C13 1.0(6) y
C15 C14 C13 C12 -0.7(6) y
C14 C13 C12 C11 -0.4(6) y
C12 C11 C16 C15 -1.1(5) y
C110 P11 O11 C11 54.8(3) y
C110 P11 C113 C115 -52.6(3) y
C110 P11 C113 C114 -177.5(3) y
C113 P11 O11 C11 163.2(3) y
C113 P11 C110 C111 176.0(3) y
C113 P11 C110 C112 -55.6(3) y
C17 O12 C14 C15 9.2(6) y
C17 O12 C14 C13 -170.4(4) y
