#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:37:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178574 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/84/4068432.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_4068432
loop_
_publ_author_name
'Castonguay, Annie'
'Spasyuk, Denis M.'
'Madern, Nathalie'
'Beauchamp, André L.'
'Zargarian, Davit'
_publ_section_title
;
 Regioselective Hydroamination of Acrylonitrile Catalyzed by Cationic
 Pincer Complexes of Nickel(II)
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2134
_journal_paper_doi               10.1021/om800840u
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C20 H34 N Ni O2 P2, C24 H20 B, C2 H3 N'
_chemical_formula_sum            'C46 H57 B N2 Ni O2 P2'
_chemical_formula_weight         801.40
_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                 103.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8122(4)
_cell_length_b                   17.2040(6)
_cell_length_c                   21.9175(8)
_cell_measurement_reflns_used    19903
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      71.65
_cell_measurement_theta_min      3.30
_cell_volume                     4338.3(3)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52162
_diffrn_reflns_theta_full        72.06
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         79
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.8220
_exptl_absorpt_correction_T_min  0.7560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                6670
_reflns_number_total             8062
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om800840u_si_001.cif
_cod_data_source_block           denis2
_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 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (58
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (85
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (132 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4068432
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
Ni Ni 0.70824(2) 0.337588(14) 0.487018(12) 0.02278(8) Uani 1 1 d .
P1 P 0.71776(3) 0.36873(2) 0.583957(17) 0.02202(9) Uani 1 1 d .
P2 P 0.72792(3) 0.33876(2) 0.390715(18) 0.02564(10) Uani 1 1 d .
O1 O 0.74136(10) 0.46282(6) 0.58966(5) 0.0259(2) Uani 1 1 d .
O2 O 0.78440(11) 0.42384(7) 0.38045(5) 0.0320(3) Uani 1 1 d .
N N 0.64956(12) 0.23586(8) 0.48892(6) 0.0282(3) Uani 1 1 d .
N2 N 0.8425(2) 0.41003(13) -0.03648(12) 0.0644(5) Uani 1 1 d .
B B 0.23125(14) 0.09128(10) 0.32213(8) 0.0235(3) Uani 1 1 d .
C2 C 0.76920(13) 0.49175(9) 0.53565(7) 0.0242(3) Uani 1 1 d .
C3 C 0.76102(13) 0.44069(8) 0.48501(7) 0.0237(3) Uani 1 1 d .
C4 C 0.79172(13) 0.47195(9) 0.43226(7) 0.0264(3) Uani 1 1 d .
C6 C 0.84060(14) 0.32828(9) 0.64092(7) 0.0266(3) Uani 1 1 d .
H6 H 0.8408 0.3505 0.6831 0.032 Uiso 1 1 calc R
C61 C 0.82857(16) 0.23991(10) 0.64387(9) 0.0362(4) Uani 1 1 d .
H61B H 0.8268 0.2176 0.6025 0.054 Uiso 1 1 calc R
H61A H 0.7564 0.2269 0.6565 0.054 Uiso 1 1 calc R
H61C H 0.8949 0.2186 0.6745 0.054 Uiso 1 1 calc R
C62 C 0.95349(15) 0.35156(11) 0.62263(9) 0.0362(4) Uani 1 1 d .
H62A H 1.0200 0.3340 0.6550 0.054 Uiso 1 1 calc R
H62B H 0.9563 0.4082 0.6186 0.054 Uiso 1 1 calc R
H62C H 0.9564 0.3274 0.5825 0.054 Uiso 1 1 calc R
C7 C 0.58514(14) 0.35843(10) 0.61263(8) 0.0292(3) Uani 1 1 d .
H7 H 0.5621 0.3024 0.6091 0.035 Uiso 1 1 calc R
C71 C 0.59885(16) 0.38285(12) 0.68095(9) 0.0396(4) Uani 1 1 d .
H71C H 0.6234 0.4373 0.6858 0.059 Uiso 1 1 calc R
H71A H 0.6575 0.3501 0.7078 0.059 Uiso 1 1 calc R
H71B H 0.5244 0.3768 0.6930 0.059 Uiso 1 1 calc R
C72 C 0.48957(15) 0.40504(11) 0.56850(9) 0.0375(4) Uani 1 1 d .
H72A H 0.4158 0.3984 0.5813 0.056 Uiso 1 1 calc R
H72C H 0.4812 0.3863 0.5255 0.056 Uiso 1 1 calc R
H72B H 0.5107 0.4602 0.5706 0.056 Uiso 1 1 calc R
C8 C 0.83301(15) 0.26989(10) 0.37199(8) 0.0320(3) Uani 1 1 d .
H8 H 0.8034 0.2162 0.3765 0.038 Uiso 1 1 calc R
C81 C 0.94860(17) 0.27937(13) 0.42024(10) 0.0442(4) Uani 1 1 d .
H81A H 1.0043 0.2406 0.4122 0.066 Uiso 1 1 calc R
H81B H 0.9358 0.2719 0.4625 0.066 Uiso 1 1 calc R
H81C H 0.9795 0.3316 0.4168 0.066 Uiso 1 1 calc R
C82 C 0.84890(18) 0.27838(12) 0.30499(9) 0.0416(4) Uani 1 1 d .
H82C H 0.8770 0.3308 0.2991 0.062 Uiso 1 1 calc R
H82B H 0.7743 0.2697 0.2754 0.062 Uiso 1 1 calc R
H82A H 0.9056 0.2400 0.2975 0.062 Uiso 1 1 calc R
C9 C 0.59826(16) 0.33719(10) 0.32711(8) 0.0326(3) Uani 1 1 d .
H9 H 0.6215 0.3512 0.2874 0.039 Uiso 1 1 calc R
C91 C 0.54403(17) 0.25625(12) 0.31926(9) 0.0416(4) Uani 1 1 d .
H91A H 0.5224 0.2409 0.3582 0.062 Uiso 1 1 calc R
H91B H 0.6003 0.2190 0.3097 0.062 Uiso 1 1 calc R
H91C H 0.4745 0.2569 0.2849 0.062 Uiso 1 1 calc R
C92 C 0.5117(2) 0.39847(14) 0.33946(11) 0.0513(5) Uani 1 1 d .
H92C H 0.4438 0.3996 0.3042 0.077 Uiso 1 1 calc R
H92B H 0.5491 0.4496 0.3442 0.077 Uiso 1 1 calc R
H92A H 0.4868 0.3852 0.3779 0.077 Uiso 1 1 calc R
C10 C 0.61397(14) 0.17430(9) 0.48943(8) 0.0288(3) Uani 1 1 d .
C11 C 0.56852(16) 0.09579(10) 0.49011(9) 0.0349(4) Uani 1 1 d .
H11A H 0.5787 0.0781 0.5335 0.052 Uiso 1 1 calc R
H11B H 0.6106 0.0609 0.4677 0.052 Uiso 1 1 calc R
H11C H 0.4857 0.0955 0.4696 0.052 Uiso 1 1 calc R
C12 C 0.80396(14) 0.56842(9) 0.53444(8) 0.0278(3) Uani 1 1 d .
H12 H 0.8081 0.6013 0.5697 0.033 Uiso 1 1 calc R
C13 C 0.83275(14) 0.59604(9) 0.48015(8) 0.0304(3) Uani 1 1 d .
H13 H 0.8568 0.6485 0.4784 0.036 Uiso 1 1 calc R
C14 C 0.82694(14) 0.54812(9) 0.42847(8) 0.0293(3) Uani 1 1 d .
H14 H 0.8466 0.5672 0.3915 0.035 Uiso 1 1 calc R
C15 C 0.23126(13) 0.15957(8) 0.26958(7) 0.0237(3) Uani 1 1 d .
C16 C 0.28329(13) 0.15158(9) 0.21865(7) 0.0264(3) Uani 1 1 d .
H16 H 0.3238 0.1049 0.2146 0.032 Uiso 1 1 calc R
C17 C 0.27812(15) 0.20944(10) 0.17341(8) 0.0316(3) Uani 1 1 d .
H17 H 0.3148 0.2016 0.1395 0.038 Uiso 1 1 calc R
C18 C 0.21960(15) 0.27826(10) 0.17789(8) 0.0331(4) Uani 1 1 d .
H18 H 0.2180 0.3185 0.1480 0.040 Uiso 1 1 calc R
C19 C 0.16337(15) 0.28778(9) 0.22662(8) 0.0328(3) Uani 1 1 d .
H19 H 0.1212 0.3341 0.2297 0.039 Uiso 1 1 calc R
C20 C 0.16899(14) 0.22909(9) 0.27106(8) 0.0286(3) Uani 1 1 d .
H20 H 0.1291 0.2363 0.3037 0.034 Uiso 1 1 calc R
C21 C 0.10117(14) 0.05292(9) 0.30161(8) 0.0264(3) Uani 1 1 d .
C22 C 0.07151(16) 0.00503(10) 0.24824(8) 0.0333(4) Uani 1 1 d .
H22 H 0.1303 -0.0092 0.2271 0.040 Uiso 1 1 calc R
C23 C -0.04131(18) -0.02221(11) 0.22553(10) 0.0419(4) Uani 1 1 d .
H23 H -0.0580 -0.0546 0.1895 0.050 Uiso 1 1 calc R
C24 C -0.12884(16) -0.00246(11) 0.25488(11) 0.0459(5) Uani 1 1 d .
H24 H -0.2057 -0.0211 0.2393 0.055 Uiso 1 1 calc R
C25 C -0.10371(16) 0.04468(12) 0.30711(11) 0.0447(5) Uani 1 1 d .
H25 H -0.1634 0.0589 0.3277 0.054 Uiso 1 1 calc R
C26 C 0.00979(16) 0.07155(10) 0.32976(9) 0.0357(4) Uani 1 1 d .
H26 H 0.0254 0.1039 0.3658 0.043 Uiso 1 1 calc R
C27 C 0.25705(13) 0.12675(9) 0.39383(7) 0.0253(3) Uani 1 1 d .
C28 C 0.30040(14) 0.20143(9) 0.41099(8) 0.0296(3) Uani 1 1 d .
H28 H 0.3124 0.2359 0.3792 0.036 Uiso 1 1 calc R
C29 C 0.32663(17) 0.22687(10) 0.47310(9) 0.0376(4) Uani 1 1 d .
H29 H 0.3551 0.2781 0.4827 0.045 Uiso 1 1 calc R
C30 C 0.31149(19) 0.17811(12) 0.52068(9) 0.0413(4) Uani 1 1 d .
H30 H 0.3289 0.1955 0.5629 0.050 Uiso 1 1 calc R
C31 C 0.27030(17) 0.10310(12) 0.50578(9) 0.0388(4) Uani 1 1 d .
H31 H 0.2606 0.0685 0.5380 0.047 Uiso 1 1 calc R
C32 C 0.24333(15) 0.07886(10) 0.44377(8) 0.0306(3) Uani 1 1 d .
H32 H 0.2143 0.0277 0.4346 0.037 Uiso 1 1 calc R
C33 C 0.33625(14) 0.02774(9) 0.32388(7) 0.0247(3) Uani 1 1 d .
C34 C 0.32411(15) -0.05289(10) 0.32940(8) 0.0310(3) Uani 1 1 d .
H34 H 0.2496 -0.0737 0.3295 0.037 Uiso 1 1 calc R
C35 C 0.41837(18) -0.10363(10) 0.33482(9) 0.0382(4) Uani 1 1 d .
H35 H 0.4069 -0.1579 0.3389 0.046 Uiso 1 1 calc R
C36 C 0.52759(17) -0.07610(11) 0.33429(9) 0.0385(4) Uani 1 1 d .
H36 H 0.5911 -0.1109 0.3372 0.046 Uiso 1 1 calc R
C37 C 0.54313(16) 0.00330(12) 0.32949(9) 0.0400(4) Uani 1 1 d .
H37 H 0.6180 0.0235 0.3295 0.048 Uiso 1 1 calc R
C38 C 0.44930(15) 0.05320(10) 0.32470(9) 0.0340(4) Uani 1 1 d .
H38 H 0.4623 0.1074 0.3218 0.041 Uiso 1 1 calc R
C39 C 0.9123(2) 0.40714(12) 0.00839(12) 0.0491(5) Uani 1 1 d .
C40 C 1.0004(2) 0.40413(17) 0.06666(15) 0.0700(7) Uani 1 1 d .
H40A H 0.9662 0.4205 0.1014 0.105 Uiso 1 1 calc R
H40B H 1.0646 0.4390 0.0639 0.105 Uiso 1 1 calc R
H40C H 1.0297 0.3509 0.0740 0.105 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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Ni Ni -3.0029 0.5091 '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_publ_flag
C3 NI N 177.78(7) y
C3 NI P1 81.16(5) y
N NI P1 98.35(4) y
C3 NI P2 81.95(5) y
N NI P2 98.66(4) y
P1 NI P2 162.719(19 y
O1 P1 C7 102.34(7) y
O1 P1 C6 103.22(7) y
C7 P1 C6 109.83(8) y
O1 P1 NI 106.75(4) y
C7 P1 NI 117.09(6) y
C6 P1 NI 115.65(5) y
O2 P2 C9 101.84(7) y
O2 P2 C8 103.23(7) y
C9 P2 C8 108.32(8) y
O2 P2 NI 106.06(4) y
C9 P2 NI 119.08(6) y
C8 P2 NI 116.04(6) y
C2 O1 P1 110.90(9) y
C4 O2 P2 111.7(1) y
C10 N NI 179.30(14) y
C21 B C15 104.13(12) y
C21 B C33 113.16(12) y
C15 B C33 111.76(13) y
C21 B C27 111.72(13) y
C15 B C27 111.95(12) y
C33 B C27 104.34(12) y
C12 C2 O1 119.09(14) y
C12 C2 C3 123.36(15) y
O1 C2 C3 117.56(13) y
C4 C3 C2 115.49(14) y
C4 C3 NI 122.12(11) y
C2 C3 NI 122.37(12) y
C14 C4 O2 118.58(14) y
C14 C4 C3 123.58(15) y
O2 C4 C3 117.83(13) y
C61 C6 C62 111.47(14) y
C61 C6 P1 109.93(11) y
C62 C6 P1 109.04(11) y
C61 C6 H6 108.8 ?
C62 C6 H6 108.8 ?
P1 C6 H6 108.8 ?
C6 C61 H61B 109.5 ?
C6 C61 H61A 109.5 ?
H61B C61 H61A 109.5 ?
C6 C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
C6 C62 H62A 109.5 ?
C6 C62 H62B 109.5 ?
H62A C62 H62B 109.5 ?
C6 C62 H62C 109.5 ?
H62A C62 H62C 109.5 ?
H62B C62 H62C 109.5 ?
C71 C7 C72 111.91(15) y
C71 C7 P1 113.72(12) y
C72 C7 P1 107.37(12) y
C71 C7 H7 107.9 ?
C72 C7 H7 107.9 ?
P1 C7 H7 107.9 ?
C7 C71 H71C 109.5 ?
C7 C71 H71A 109.5 ?
H71C C71 H71A 109.5 ?
C7 C71 H71B 109.5 ?
H71C C71 H71B 109.5 ?
H71A C71 H71B 109.5 ?
C7 C72 H72A 109.5 ?
C7 C72 H72C 109.5 ?
H72A C72 H72C 109.5 ?
C7 C72 H72B 109.5 ?
H72A C72 H72B 109.5 ?
H72C C72 H72B 109.5 ?
C82 C8 C81 111.60(16) y
C82 C8 P2 113.01(13) y
C81 C8 P2 108.65(12) y
C82 C8 H8 107.8 ?
C81 C8 H8 107.8 ?
P2 C8 H8 107.8 ?
C8 C81 H81A 109.5 ?
C8 C81 H81B 109.5 ?
H81A C81 H81B 109.5 ?
C8 C81 H81C 109.5 ?
H81A C81 H81C 109.5 ?
H81B C81 H81C 109.5 ?
C8 C82 H82C 109.5 ?
C8 C82 H82B 109.5 ?
H82C C82 H82B 109.5 ?
C8 C82 H82A 109.5 ?
H82C C82 H82A 109.5 ?
H82B C82 H82A 109.5 ?
C91 C9 C92 111.54(17) y
C91 C9 P2 110.99(12) y
C92 C9 P2 109.45(12) y
C91 C9 H9 108.3 ?
C92 C9 H9 108.3 ?
P2 C9 H9 108.3 ?
C9 C91 H91A 109.5 ?
C9 C91 H91B 109.5 ?
H91A C91 H91B 109.5 ?
C9 C91 H91C 109.5 ?
H91A C91 H91C 109.5 ?
H91B C91 H91C 109.5 ?
C9 C92 H92C 109.5 ?
C9 C92 H92B 109.5 ?
H92C C92 H92B 109.5 ?
C9 C92 H92A 109.5 ?
H92C C92 H92A 109.5 ?
H92B C92 H92A 109.5 ?
N C10 C11 180.0(2) y
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C2 C12 C13 118.20(15) y
C2 C12 H12 120.9 ?
C13 C12 H12 120.9 ?
C14 C13 C12 121.14(14) y
C14 C13 H13 119.4 ?
C12 C13 H13 119.4 ?
C4 C14 C13 118.23(15) y
C4 C14 H14 120.9 ?
C13 C14 H14 120.9 ?
C16 C15 C20 115.36(14) y
C16 C15 B 123.97(13) y
C20 C15 B 120.49(14) y
C17 C16 C15 122.72(15) y
C17 C16 H16 118.6 ?
C15 C16 H16 118.6 ?
C18 C17 C16 120.08(16) y
C18 C17 H17 120 ?
C16 C17 H17 120 ?
C17 C18 C19 119.22(15) y
C17 C18 H18 120.4 ?
C19 C18 H18 120.4 ?
C18 C19 C20 119.76(15) y
C18 C19 H19 120.1 ?
C20 C19 H19 120.1 ?
C19 C20 C15 122.78(16) y
C19 C20 H20 118.6 ?
C15 C20 H20 118.6 ?
C26 C21 C22 115.43(15) y
C26 C21 B 123.83(15) y
C22 C21 B 120.32(15) y
C23 C22 C21 122.08(19) y
C23 C22 H22 119 ?
C21 C22 H22 119 ?
C24 C23 C22 120.54(19) y
C24 C23 H23 119.7 ?
C22 C23 H23 119.7 ?
C23 C24 C25 119.28(17) y
C23 C24 H24 120.4 ?
C25 C24 H24 120.4 ?
C24 C25 C26 119.8(2) y
C24 C25 H25 120.1 ?
C26 C25 H25 120.1 ?
C21 C26 C25 122.83(18) y
C21 C26 H26 118.6 ?
C25 C26 H26 118.6 ?
C28 C27 C32 115.27(15) y
C28 C27 B 124.89(14) y
C32 C27 B 119.69(14) y
C29 C28 C27 122.37(16) y
C29 C28 H28 118.8 ?
C27 C28 H28 118.8 ?
C30 C29 C28 120.51(17) y
C30 C29 H29 119.7 ?
C28 C29 H29 119.7 ?
C29 C30 C31 118.96(16) y
C29 C30 H30 120.5 ?
C31 C30 H30 120.5 ?
C32 C31 C30 119.93(17) y
C32 C31 H31 120 ?
C30 C31 H31 120 ?
C31 C32 C27 122.95(16) y
C31 C32 H32 118.5 ?
C27 C32 H32 118.5 ?
C38 C33 C34 115.06(15) y
C38 C33 B 120.21(14) y
C34 C33 B 124.56(14) y
C35 C34 C33 121.99(17) y
C35 C34 H34 119 ?
C33 C34 H34 119 ?
C36 C35 C34 120.93(17) y
C36 C35 H35 119.5 ?
C34 C35 H35 119.5 ?
C35 C36 C37 118.71(16) y
C35 C36 H36 120.6 ?
C37 C36 H36 120.6 ?
C36 C37 C38 119.91(18) y
C36 C37 H37 120 ?
C38 C37 H37 120 ?
C37 C38 C33 123.39(17) y
C37 C38 H38 118.3 ?
C33 C38 H38 118.3 ?
N2 C39 C40 178.9(3) y
C39 C40 H40A 109.5 ?
C39 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C39 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni C3 1.8839(14) y
Ni N 1.8862(13) y
Ni P1 2.1692(5) y
Ni P2 2.1753(5) y
P1 O1 1.6425(11) y
P1 C7 1.8238(16) y
P1 C6 1.8243(15) y
P2 O2 1.6450(11) y
P2 C9 1.8229(17) y
P2 C8 1.8285(18) y
O1 C2 1.3904(19) y
O2 C4 1.3919(19) y
N C10 1.140(2) y
N2 C39 1.132(3) y
B C21 1.639(2) y
B C15 1.645(2) y
B C33 1.647(2) y
B C27 1.649(2) y
C2 C12 1.383(2) y
C2 C3 1.402(2) y
C3 C4 1.395(2) y
C4 C14 1.383(2) y
C6 C61 1.530(2) y
C6 C62 1.530(2) y
C6 H6 1 ?
C61 H61b 0.98 ?
C61 H61a 0.98 ?
C61 H61c 0.98 ?
C62 H62a 0.98 ?
C62 H62b 0.98 ?
C62 H62c 0.98 ?
C7 C71 1.528(2) y
C7 C72 1.536(2) y
C7 H7 1 ?
C71 H71c 0.98 ?
C71 H71a 0.98 ?
C71 H71b 0.98 ?
C72 H72a 0.98 ?
C72 H72c 0.98 ?
C72 H72b 0.98 ?
C8 C82 1.529(2) y
C8 C81 1.535(2) y
C8 H8 1 ?
C81 H81a 0.98 ?
C81 H81b 0.98 ?
C81 H81c 0.98 ?
C82 H82c 0.98 ?
C82 H82b 0.98 ?
C82 H82a 0.98 ?
C9 C91 1.526(2) y
C9 C92 1.535(3) y
C9 H9 1 ?
C91 H91a 0.98 ?
C91 H91b 0.98 ?
C91 H91c 0.98 ?
C92 H92c 0.98 ?
C92 H92b 0.98 ?
C92 H92a 0.98 ?
C10 C11 1.455(2) y
C11 H11a 0.98 ?
C11 H11b 0.98 ?
C11 H11c 0.98 ?
C12 C13 1.393(2) y
C12 H12 0.95 ?
C13 C14 1.390(2) y
C13 H13 0.95 ?
C14 H14 0.95 ?
C15 C16 1.398(2) y
C15 C20 1.408(2) y
C16 C17 1.396(2) y
C16 H16 0.95 ?
C17 C18 1.386(3) y
C17 H17 0.95 ?
C18 C19 1.389(3) y
C18 H18 0.95 ?
C19 C20 1.394(2) y
C19 H19 0.95 ?
C20 H20 0.95 ?
C21 C26 1.396(3) y
C21 C22 1.409(2) y
C22 C23 1.394(3) y
C22 H22 0.95 ?
C23 C24 1.378(3) y
C23 H23 0.95 ?
C24 C25 1.379(3) y
C24 H24 0.95 ?
C25 C26 1.399(3) y
C25 H25 0.95 ?
C26 H26 0.95 ?
C27 C28 1.403(2) y
C27 C32 1.408(2) y
C28 C29 1.396(2) y
C28 H28 0.95 ?
C29 C30 1.381(3) y
C29 H29 0.95 ?
C30 C31 1.392(3) y
C30 H30 0.95 ?
C31 C32 1.388(3) y
C31 H31 0.95 ?
C32 H32 0.95 ?
C33 C38 1.402(2) y
C33 C34 1.403(2) y
C34 C35 1.398(2) y
C34 H34 0.95 ?
C35 C36 1.377(3) y
C35 H35 0.95 ?
C36 C37 1.386(3) y
C36 H36 0.95 ?
C37 C38 1.387(3) y
C37 H37 0.95 ?
C38 H38 0.95 ?
C39 C40 1.454(4) y
C40 H40a 0.98 ?
C40 H40b 0.98 ?
C40 H40c 0.98 ?
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
C3 NI P1 O1 9.52(6) y
N NI P1 O1 -168.29(6) y
P2 NI P1 O1 21.83(9) y
C3 NI P1 C7 123.39(8) y
N NI P1 C7 -54.42(8) y
P2 NI P1 C7 135.70(8) y
C3 NI P1 C6 -104.66(7) y
N NI P1 C6 77.53(7) y
P2 NI P1 C6 -92.35(9) y
C3 NI P2 O2 4.32(7) y
N NI P2 O2 -177.84(7) y
P1 NI P2 O2 -7.97(9) y
C3 NI P2 C9 -109.53(8) y
N NI P2 C9 68.31(8) y
P1 NI P2 C9 -121.82(9) y
C3 NI P2 C8 118.25(8) y
N NI P2 C8 -63.90(8) y
P1 NI P2 C8 105.97(9) y
C7 P1 O1 C2 -134.45(10) y
C6 P1 O1 C2 111.47(10) y
NI P1 O1 C2 -10.89(10) y
C9 P2 O2 C4 119.15(12) y
C8 P2 O2 C4 -128.57(12) y
NI P2 O2 C4 -6.09(12) y
C3 NI N C10 97(12) y
P1 NI N C10 174(100) y
P2 NI N C10 -9(12) y
P1 O1 C2 C12 -173.23(11) y
P1 O1 C2 C3 6.36(16) y
C12 C2 C3 C4 0.6(2) y
O1 C2 C3 C4 -178.94(13) y
C12 C2 C3 NI -177.74(12) y
O1 C2 C3 NI 2.69(19) y
N NI C3 C4 -108.40(16) y
P1 NI C3 C4 174.09(13) y
P2 NI C3 C4 -2.24(12) y
N NI C3 C2 69.90(16) y
P1 NI C3 C2 -7.64(12) y
P2 NI C3 C2 176.03(13) y
P2 O2 C4 C14 -173.84(12) y
P2 O2 C4 C3 5.11(18) y
C2 C3 C4 C14 -0.7(2) y
NI C3 C4 C14 177.70(12) y
C2 C3 C4 O2 -179.58(13) y
NI C3 C4 O2 -1.2(2) y
O1 P1 C6 C61 177.19(11) y
C7 P1 C6 C61 68.64(13) y
NI P1 C6 C61 -66.62(13) y
O1 P1 C6 C62 -60.33(13) y
C7 P1 C6 C62 -168.88(12) y
NI P1 C6 C62 55.86(13) y
O1 P1 C7 C71 -62.71(14) y
C6 P1 C7 C71 46.43(15) y
NI P1 C7 C71 -179.03(11) y
O1 P1 C7 C72 61.66(12) y
C6 P1 C7 C72 170.80(11) y
NI P1 C7 C72 -54.66(13) y
O2 P2 C8 C82 -60.04(14) y
C9 P2 C8 C82 47.41(15) y
NI P2 C8 C82 -175.58(11) y
O2 P2 C8 C81 64.40(14) y
C9 P2 C8 C81 171.84(13) y
NI P2 C8 C81 -51.14(14) y
O2 P2 C9 C91 168.63(13) y
C8 P2 C9 C91 60.23(15) y
NI P2 C9 C91 -75.27(14) y
O2 P2 C9 C92 -67.83(16) y
C8 P2 C9 C92 -176.24(15) y
NI P2 C9 C92 48.27(16) y
NI N C10 C11 -148(100) y
O1 C2 C12 C13 179.27(14) y
C3 C2 C12 C13 -0.3(2) y
C2 C12 C13 C14 0.0(2) y
O2 C4 C14 C13 179.28(15) y
C3 C4 C14 C13 0.4(2) y
C12 C13 C14 C4 0.0(2) y
C21 B C15 C16 -101.43(16) y
C33 B C15 C16 21.07(19) y
C27 B C15 C16 137.72(14) y
C21 B C15 C20 73.48(17) y
C33 B C15 C20 -164.02(13) y
C27 B C15 C20 -47.38(18) y
C20 C15 C16 C17 2.3(2) y
B C15 C16 C17 177.48(14) y
C15 C16 C17 C18 0.0(2) y
C16 C17 C18 C19 -2.0(2) y
C17 C18 C19 C20 1.6(2) y
C18 C19 C20 C15 0.9(2) y
C16 C15 C20 C19 -2.8(2) y
B C15 C20 C19 -178.08(14) y
C15 B C21 C26 -99.43(17) y
C33 B C21 C26 139.00(15) y
C27 B C21 C26 21.6(2) y
C15 B C21 C22 72.80(17) y
C33 B C21 C22 -48.78(19) y
C27 B C21 C22 -166.19(14) y
C26 C21 C22 C23 -0.4(2) y
B C21 C22 C23 -173.30(15) y
C21 C22 C23 C24 0.3(3) y
C22 C23 C24 C25 0.0(3) y
C23 C24 C25 C26 -0.2(3) y
C22 C21 C26 C25 0.2(3) y
B C21 C26 C25 172.78(16) y
C24 C25 C26 C21 0.1(3) y
C21 B C27 C28 -130.37(16) y
C15 B C27 C28 -14.0(2) y
C33 B C27 C28 107.02(17) y
C21 B C27 C32 54.26(18) y
C15 B C27 C32 170.61(14) y
C33 B C27 C32 -68.35(17) y
C32 C27 C28 C29 -0.8(2) y
B C27 C28 C29 -176.39(16) y
C27 C28 C29 C30 0.6(3) y
C28 C29 C30 C31 0.3(3) y
C29 C30 C31 C32 -1.1(3) y
C30 C31 C32 C27 0.9(3) y
C28 C27 C32 C31 0.1(2) y
B C27 C32 C31 175.89(16) y
C21 B C33 C38 163.76(14) y
C15 B C33 C38 46.58(19) y
C27 B C33 C38 -74.59(17) y
C21 B C33 C34 -21.3(2) y
C15 B C33 C34 -138.46(15) y
C27 B C33 C34 100.37(16) y
C38 C33 C34 C35 -0.5(2) y
B C33 C34 C35 -175.67(15) y
C33 C34 C35 C36 -0.7(3) y
C34 C35 C36 C37 1.2(3) y
C35 C36 C37 C38 -0.6(3) y
C36 C37 C38 C33 -0.5(3) y
C34 C33 C38 C37 1.1(3) y
B C33 C38 C37 176.50(16) y
