#------------------------------------------------------------------------------
#$Date: 2017-07-12 05:25:26 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043577.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_7043577
loop_
_publ_author_name
'Lee, Kyounghoon'
'Donahue, Courtney M.'
'Daly, Scott R.'
_publ_section_title
;
 Triaminoborane-bridged diphosphine complexes with Ni and Pd: coordination
 chemistry, structures, and ligand-centered reactivity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02144E
_journal_year                    2017
_chemical_formula_moiety         'C30 H35 B N3 Ni O2 P2, Cl'
_chemical_formula_sum            'C30 H35 B Cl N3 Ni O2 P2'
_chemical_formula_weight         636.52
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-10-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.374(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8071(14)
_cell_length_b                   11.3545(11)
_cell_length_c                   20.486(2)
_cell_measurement_reflns_used    10298
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     3081.4(5)
_computing_cell_refinement       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      190.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20425
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.378
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         2.741
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.8281
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0391
_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/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4011
_reflns_number_total             5637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02144e2.cif
_cod_data_source_block           dal1630
_cod_database_code               7043577
_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   0.975
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-H1 = O2-H2
 0.85 with sigma of 0.01
 N3-H3
 0.93 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ni1 Ni 0.94093(3) 0.95755(3) 0.54457(2) 0.02380(15) Uani 1 1 d .
Cl1 Cl 0.89376(8) 1.23756(8) 0.72152(5) 0.0475(3) Uani 1 1 d .
P1 P 0.78507(6) 0.94907(7) 0.53561(4) 0.0224(2) Uani 1 1 d .
P2 P 0.97979(6) 0.86597(7) 0.63816(4) 0.0225(2) Uani 1 1 d .
O1 O 1.07512(18) 0.9600(2) 0.53751(12) 0.0405(6) Uani 1 1 d D
H1 H 1.1297(17) 0.952(4) 0.5684(15) 0.064(14) Uiso 1 1 d D
O2 O 0.74965(18) 0.78100(19) 0.68578(11) 0.0335(6) Uani 1 1 d D
H2 H 0.705(2) 0.791(4) 0.7067(19) 0.067(14) Uiso 1 1 d D
N1 N 0.74320(19) 0.9409(2) 0.60277(12) 0.0265(6) Uani 1 1 d .
N2 N 0.90897(19) 0.8765(2) 0.69038(12) 0.0253(6) Uani 1 1 d .
N3 N 0.7783(2) 0.9917(2) 0.72608(13) 0.0297(6) Uani 1 1 d D
H3 H 0.815(2) 1.0564(18) 0.7187(15) 0.025(8) Uiso 1 1 d D
C1 C 0.6341(2) 0.9637(3) 0.59338(17) 0.0328(8) Uani 1 1 d .
H1A H 0.6007 0.8909 0.6025 0.039 Uiso 1 1 calc R
H1B H 0.6016 0.9882 0.5459 0.039 Uiso 1 1 calc R
C2 C 0.6227(3) 1.0601(3) 0.64191(18) 0.0386(9) Uani 1 1 d .
H2A H 0.6539 1.1335 0.6312 0.046 Uiso 1 1 calc R
H2B H 0.5500 1.0756 0.6355 0.046 Uiso 1 1 calc R
C3 C 0.6717(3) 1.0265(3) 0.71508(17) 0.0353(8) Uani 1 1 d .
H3A H 0.6684 1.0941 0.7449 0.042 Uiso 1 1 calc R
H3B H 0.6341 0.9602 0.7277 0.042 Uiso 1 1 calc R
C4 C 0.8253(3) 0.9608(3) 0.79869(16) 0.0368(8) Uani 1 1 d .
H4A H 0.7909 0.8911 0.8109 0.044 Uiso 1 1 calc R
H4B H 0.8174 1.0272 0.8281 0.044 Uiso 1 1 calc R
C5 C 0.9366(3) 0.9341(3) 0.81042(16) 0.0389(9) Uani 1 1 d .
H5A H 0.9721 1.0070 0.8039 0.047 Uiso 1 1 calc R
H5B H 0.9657 0.9076 0.8580 0.047 Uiso 1 1 calc R
C6 C 0.9540(3) 0.8400(3) 0.76252(15) 0.0335(8) Uani 1 1 d .
H6A H 1.0274 0.8267 0.7710 0.040 Uiso 1 1 calc R
H6B H 0.9230 0.7651 0.7711 0.040 Uiso 1 1 calc R
C11 C 0.7239(2) 1.0789(3) 0.49006(15) 0.0280(7) Uani 1 1 d .
C12 C 0.7523(3) 1.1867(3) 0.52204(19) 0.0414(9) Uani 1 1 d .
H12 H 0.8026 1.1894 0.5646 0.050 Uiso 1 1 calc R
C13 C 0.7077(3) 1.2902(3) 0.4922(2) 0.0569(11) Uani 1 1 d .
H13 H 0.7269 1.3635 0.5144 0.068 Uiso 1 1 calc R
C14 C 0.6350(3) 1.2864(4) 0.4297(2) 0.0608(12) Uani 1 1 d .
H14 H 0.6046 1.3572 0.4090 0.073 Uiso 1 1 calc R
C15 C 0.6068(3) 1.1807(4) 0.3977(2) 0.0491(10) Uani 1 1 d .
H15 H 0.5563 1.1786 0.3552 0.059 Uiso 1 1 calc R
C16 C 0.6514(3) 1.0769(3) 0.42693(16) 0.0372(8) Uani 1 1 d .
H16 H 0.6327 1.0041 0.4039 0.045 Uiso 1 1 calc R
C21 C 0.7392(2) 0.8221(3) 0.48167(15) 0.0283(7) Uani 1 1 d .
C22 C 0.7590(3) 0.8091(3) 0.41852(16) 0.0398(9) Uani 1 1 d .
H22 H 0.7904 0.8714 0.4011 0.048 Uiso 1 1 calc R
C23 C 0.7333(3) 0.7070(3) 0.38168(18) 0.0468(10) Uani 1 1 d .
H23 H 0.7468 0.6990 0.3389 0.056 Uiso 1 1 calc R
C24 C 0.6882(3) 0.6167(3) 0.40656(19) 0.0474(10) Uani 1 1 d .
H24 H 0.6702 0.5465 0.3808 0.057 Uiso 1 1 calc R
C25 C 0.6689(3) 0.6270(3) 0.46859(19) 0.0494(10) Uani 1 1 d .
H25 H 0.6378 0.5638 0.4854 0.059 Uiso 1 1 calc R
C26 C 0.6946(3) 0.7291(3) 0.50669(17) 0.0376(8) Uani 1 1 d .
H26 H 0.6817 0.7355 0.5497 0.045 Uiso 1 1 calc R
C31 C 1.1005(2) 0.9301(3) 0.68508(14) 0.0251(7) Uani 1 1 d .
C32 C 1.1942(2) 0.8790(3) 0.69410(14) 0.0279(7) Uani 1 1 d .
H32 H 1.1991 0.8019 0.6772 0.033 Uiso 1 1 calc R
C33 C 1.2816(3) 0.9399(3) 0.72793(16) 0.0354(8) Uani 1 1 d .
H33 H 1.3459 0.9048 0.7336 0.042 Uiso 1 1 calc R
C34 C 1.2744(3) 1.0508(3) 0.75298(16) 0.0363(9) Uani 1 1 d .
H34 H 1.3339 1.0920 0.7765 0.044 Uiso 1 1 calc R
C35 C 1.1811(3) 1.1024(3) 0.74414(17) 0.0377(8) Uani 1 1 d .
H35 H 1.1767 1.1790 0.7618 0.045 Uiso 1 1 calc R
C36 C 1.0945(3) 1.0438(3) 0.70997(16) 0.0308(8) Uani 1 1 d .
H36 H 1.0306 1.0804 0.7033 0.037 Uiso 1 1 calc R
B1 B 0.7946(3) 0.8889(3) 0.67362(17) 0.0270(8) Uani 1 1 d .
C41 C 1.0011(2) 0.7114(3) 0.62266(14) 0.0248(7) Uani 1 1 d .
C42 C 1.0639(3) 0.6744(3) 0.58429(15) 0.0331(8) Uani 1 1 d .
H42 H 1.0985 0.7312 0.5651 0.040 Uiso 1 1 calc R
C43 C 1.0767(3) 0.5562(3) 0.57377(17) 0.0377(9) Uani 1 1 d .
H43 H 1.1213 0.5322 0.5485 0.045 Uiso 1 1 calc R
C44 C 1.0253(3) 0.4723(3) 0.59955(18) 0.0425(9) Uani 1 1 d .
H44 H 1.0350 0.3910 0.5924 0.051 Uiso 1 1 calc R
C45 C 0.9594(3) 0.5070(3) 0.63597(17) 0.0416(9) Uani 1 1 d .
H45 H 0.9229 0.4498 0.6533 0.050 Uiso 1 1 calc R
C46 C 0.9473(3) 0.6258(3) 0.64690(15) 0.0319(8) Uani 1 1 d .
H46 H 0.9015 0.6495 0.6714 0.038 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
P1 Ni1 Ni1 133.90(3) . 3_776
P1 Ni1 P2 92.77(3) . .
P2 Ni1 Ni1 133.09(3) . 3_776
O1 Ni1 Ni1 39.33(7) 3_776 3_776
O1 Ni1 Ni1 38.92(7) . 3_776
O1 Ni1 P1 170.84(8) . .
O1 Ni1 P1 94.85(8) 3_776 .
O1 Ni1 P2 172.37(8) 3_776 .
O1 Ni1 P2 94.17(7) . .
O1 Ni1 O1 78.25(11) 3_776 .
N1 P1 Ni1 121.48(10) . .
N1 P1 C11 104.70(14) . .
N1 P1 C21 108.67(14) . .
C11 P1 Ni1 108.80(10) . .
C21 P1 Ni1 105.15(11) . .
C21 P1 C11 107.39(15) . .
N2 P2 Ni1 120.61(10) . .
N2 P2 C31 104.53(13) . .
N2 P2 C41 109.73(13) . .
C31 P2 Ni1 104.01(9) . .
C41 P2 Ni1 109.15(9) . .
C41 P2 C31 107.95(14) . .
Ni1 O1 Ni1 101.75(11) 3_776 .
Ni1 O1 H1 125(3) 3_776 .
Ni1 O1 H1 129(3) . .
B1 O2 H2 113(3) . .
C1 N1 P1 117.8(2) . .
C1 N1 B1 111.7(2) . .
B1 N1 P1 129.4(2) . .
C6 N2 P2 117.8(2) . .
C6 N2 B1 111.4(2) . .
B1 N2 P2 128.9(2) . .
C3 N3 H3 109(2) . .
C3 N3 C4 110.5(2) . .
C3 N3 B1 113.8(3) . .
C4 N3 H3 104.3(19) . .
C4 N3 B1 112.6(3) . .
B1 N3 H3 106.0(19) . .
N1 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
N1 C1 C2 109.3(3) . .
H1A C1 H1B 108.3 . .
C2 C1 H1A 109.8 . .
C2 C1 H1B 109.8 . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C3 C2 C1 111.6(3) . .
C3 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
N3 C3 C2 111.6(3) . .
N3 C3 H3A 109.3 . .
N3 C3 H3B 109.3 . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
N3 C4 H4A 109.7 . .
N3 C4 H4B 109.7 . .
N3 C4 C5 110.0(3) . .
H4A C4 H4B 108.2 . .
C5 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C4 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C6 C5 C4 112.1(3) . .
C6 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
N2 C6 C5 110.4(3) . .
N2 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6A 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C12 C11 P1 116.3(2) . .
C12 C11 C16 119.0(3) . .
C16 C11 P1 124.7(3) . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.4(4) . .
C13 C12 H12 119.8 . .
C12 C13 H13 120.1 . .
C12 C13 C14 119.7(4) . .
C14 C13 H13 120.1 . .
C13 C14 H14 119.9 . .
C15 C14 C13 120.2(4) . .
C15 C14 H14 119.9 . .
C14 C15 H15 119.8 . .
C14 C15 C16 120.4(4) . .
C16 C15 H15 119.8 . .
C11 C16 H16 119.9 . .
C15 C16 C11 120.1(4) . .
C15 C16 H16 119.9 . .
C22 C21 P1 121.2(3) . .
C26 C21 P1 119.5(2) . .
C26 C21 C22 118.8(3) . .
C21 C22 H22 119.8 . .
C23 C22 C21 120.5(3) . .
C23 C22 H22 119.8 . .
C22 C23 H23 120.0 . .
C24 C23 C22 120.1(3) . .
C24 C23 H23 120.0 . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.5(3) . .
C25 C24 H24 119.8 . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.4(4) . .
C26 C25 H25 119.8 . .
C21 C26 H26 120.1 . .
C25 C26 C21 119.8(3) . .
C25 C26 H26 120.1 . .
C32 C31 P2 125.7(2) . .
C32 C31 C36 119.3(3) . .
C36 C31 P2 114.9(2) . .
C31 C32 H32 119.9 . .
C31 C32 C33 120.3(3) . .
C33 C32 H32 119.9 . .
C32 C33 H33 120.1 . .
C34 C33 C32 119.8(3) . .
C34 C33 H33 120.1 . .
C33 C34 H34 119.9 . .
C33 C34 C35 120.2(3) . .
C35 C34 H34 119.9 . .
C34 C35 H35 119.8 . .
C36 C35 C34 120.4(3) . .
C36 C35 H35 119.8 . .
C31 C36 H36 120.0 . .
C35 C36 C31 120.0(3) . .
C35 C36 H36 120.0 . .
O2 B1 N1 112.7(3) . .
O2 B1 N2 110.8(3) . .
O2 B1 N3 110.5(2) . .
N1 B1 N3 103.4(2) . .
N2 B1 N1 114.8(3) . .
N2 B1 N3 104.0(2) . .
C42 C41 P2 123.1(2) . .
C42 C41 C46 118.1(3) . .
C46 C41 P2 118.7(2) . .
C41 C42 H42 119.7 . .
C43 C42 C41 120.6(3) . .
C43 C42 H42 119.7 . .
C42 C43 H43 119.6 . .
C44 C43 C42 120.7(3) . .
C44 C43 H43 119.6 . .
C43 C44 H44 120.1 . .
C43 C44 C45 119.7(3) . .
C45 C44 H44 120.1 . .
C44 C45 H45 120.3 . .
C46 C45 C44 119.4(3) . .
C46 C45 H45 120.3 . .
C41 C46 H46 119.3 . .
C45 C46 C41 121.3(3) . .
C45 C46 H46 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Ni1 2.9333(7) 3_776
Ni1 P1 2.1099(9) .
Ni1 P2 2.1131(8) .
Ni1 O1 1.882(2) 3_776
Ni1 O1 1.899(2) .
P1 N1 1.638(2) .
P1 C11 1.821(3) .
P1 C21 1.819(3) .
P2 N2 1.645(2) .
P2 C31 1.825(3) .
P2 C41 1.822(3) .
O1 Ni1 1.882(2) 3_776
O1 H1 0.841(10) .
O2 H2 0.846(10) .
O2 B1 1.427(4) .
N1 C1 1.486(4) .
N1 B1 1.542(4) .
N2 C6 1.491(4) .
N2 B1 1.525(4) .
N3 H3 0.926(10) .
N3 C3 1.479(4) .
N3 C4 1.488(4) .
N3 B1 1.644(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.517(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.510(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.518(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.515(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C11 C12 1.391(5) .
C11 C16 1.394(5) .
C12 H12 0.9500 .
C12 C13 1.386(5) .
C13 H13 0.9500 .
C13 C14 1.388(6) .
C14 H14 0.9500 .
C14 C15 1.370(6) .
C15 H15 0.9500 .
C15 C16 1.386(5) .
C16 H16 0.9500 .
C21 C22 1.403(4) .
C21 C26 1.391(5) .
C22 H22 0.9500 .
C22 C23 1.375(5) .
C23 H23 0.9500 .
C23 C24 1.370(5) .
C24 H24 0.9500 .
C24 C25 1.375(5) .
C25 H25 0.9500 .
C25 C26 1.387(5) .
C26 H26 0.9500 .
C31 C32 1.382(4) .
C31 C36 1.399(4) .
C32 H32 0.9500 .
C32 C33 1.394(5) .
C33 H33 0.9500 .
C33 C34 1.374(5) .
C34 H34 0.9500 .
C34 C35 1.381(5) .
C35 H35 0.9500 .
C35 C36 1.375(5) .
C36 H36 0.9500 .
C41 C42 1.390(4) .
C41 C46 1.396(4) .
C42 H42 0.9500 .
C42 C43 1.379(5) .
C43 H43 0.9500 .
C43 C44 1.379(5) .
C44 H44 0.9500 .
C44 C45 1.386(5) .
C45 H45 0.9500 .
C45 C46 1.385(5) .
C46 H46 0.9500 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
Ni1 P1 N1 C1 165.78(18) . .
Ni1 P1 N1 B1 -27.7(3) . .
Ni1 P1 C11 C12 -64.2(3) . .
Ni1 P1 C11 C16 116.3(3) . .
Ni1 P1 C21 C22 -51.9(3) . .
Ni1 P1 C21 C26 120.1(3) . .
Ni1 P2 N2 C6 -162.64(19) . .
Ni1 P2 N2 B1 34.5(3) . .
Ni1 P2 C31 C32 -102.9(2) . .
Ni1 P2 C31 C36 73.4(2) . .
Ni1 P2 C41 C42 50.4(3) . .
Ni1 P2 C41 C46 -125.7(2) . .
P1 N1 C1 C2 -125.3(2) . .
P1 N1 B1 O2 -108.3(3) . .
P1 N1 B1 N2 19.7(4) . .
P1 N1 B1 N3 132.4(2) . .
P1 C11 C12 C13 -178.2(3) . .
P1 C11 C16 C15 177.7(3) . .
P1 C21 C22 C23 173.0(3) . .
P1 C21 C26 C25 -173.3(3) . .
P2 Ni1 O1 Ni1 -179.16(10) . 3_776
P2 N2 C6 C5 130.8(3) . .
P2 N2 B1 O2 105.6(3) . .
P2 N2 B1 N1 -23.4(4) . .
P2 N2 B1 N3 -135.7(2) . .
P2 C31 C32 C33 176.5(2) . .
P2 C31 C36 C35 -177.8(2) . .
P2 C41 C42 C43 -179.5(2) . .
P2 C41 C46 C45 179.2(3) . .
O1 Ni1 O1 Ni1 -0.003(1) 3_776 3_776
N1 P1 C11 C12 67.1(3) . .
N1 P1 C11 C16 -112.4(3) . .
N1 P1 C21 C22 176.6(3) . .
N1 P1 C21 C26 -11.4(3) . .
N1 C1 C2 C3 -59.3(4) . .
N2 P2 C31 C32 129.8(3) . .
N2 P2 C31 C36 -53.9(2) . .
N2 P2 C41 C42 -175.4(2) . .
N2 P2 C41 C46 8.5(3) . .
N3 C4 C5 C6 -54.5(4) . .
C1 N1 B1 O2 58.8(3) . .
C1 N1 B1 N2 -173.2(3) . .
C1 N1 B1 N3 -60.5(3) . .
C1 C2 C3 N3 53.8(4) . .
C3 N3 C4 C5 -175.8(3) . .
C3 N3 B1 O2 -66.0(3) . .
C3 N3 B1 N1 54.8(3) . .
C3 N3 B1 N2 175.1(2) . .
C4 N3 C3 C2 179.2(3) . .
C4 N3 B1 O2 60.7(4) . .
C4 N3 B1 N1 -178.5(3) . .
C4 N3 B1 N2 -58.2(3) . .
C4 C5 C6 N2 57.7(4) . .
C6 N2 B1 O2 -58.1(3) . .
C6 N2 B1 N1 172.9(3) . .
C6 N2 B1 N3 60.6(3) . .
C11 P1 N1 C1 42.3(3) . .
C11 P1 N1 B1 -151.2(3) . .
C11 P1 C21 C22 63.9(3) . .
C11 P1 C21 C26 -124.2(3) . .
C11 C12 C13 C14 -0.7(6) . .
C12 C11 C16 C15 -1.8(5) . .
C12 C13 C14 C15 0.4(6) . .
C13 C14 C15 C16 -0.8(6) . .
C14 C15 C16 C11 1.5(5) . .
C16 C11 C12 C13 1.3(5) . .
C21 P1 N1 C1 -72.2(2) . .
C21 P1 N1 B1 94.3(3) . .
C21 P1 C11 C12 -177.5(3) . .
C21 P1 C11 C16 3.0(3) . .
C21 C22 C23 C24 -0.2(6) . .
C22 C21 C26 C25 -1.2(5) . .
C22 C23 C24 C25 -0.4(6) . .
C23 C24 C25 C26 0.2(6) . .
C24 C25 C26 C21 0.6(6) . .
C26 C21 C22 C23 1.0(5) . .
C31 P2 N2 C6 -46.3(3) . .
C31 P2 N2 B1 150.9(3) . .
C31 P2 C41 C42 -62.1(3) . .
C31 P2 C41 C46 121.9(2) . .
C31 C32 C33 C34 0.7(5) . .
C32 C31 C36 C35 -1.2(5) . .
C32 C33 C34 C35 -0.7(5) . .
C33 C34 C35 C36 -0.3(5) . .
C34 C35 C36 C31 1.2(5) . .
C36 C31 C32 C33 0.3(4) . .
B1 N1 C1 C2 65.9(3) . .
B1 N2 C6 C5 -63.5(3) . .
B1 N3 C3 C2 -53.0(4) . .
B1 N3 C4 C5 55.7(4) . .
C41 P2 N2 C6 69.2(3) . .
C41 P2 N2 B1 -93.6(3) . .
C41 P2 C31 C32 13.0(3) . .
C41 P2 C31 C36 -170.7(2) . .
C41 C42 C43 C44 1.7(5) . .
C42 C41 C46 C45 3.0(5) . .
C42 C43 C44 C45 0.6(5) . .
C43 C44 C45 C46 -1.0(5) . .
C44 C45 C46 C41 -0.8(5) . .
C46 C41 C42 C43 -3.4(5) . .
