#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:04:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178736 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/47/4084779.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_4084779
loop_
_publ_author_name
'Hao, Jingjun'
'Vabre, Boris'
'Zargarian, Davit'
_publ_section_title
;
 POCOP-Ligated Nickel Siloxide Complexes: Syntheses, Characterization, and
 Reactivities
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6568
_journal_paper_doi               10.1021/om500916d
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C15 H33 N3 Ni O2 P2'
_chemical_formula_sum            'C15 H33 N3 Ni O2 P2'
_chemical_formula_weight         408.09
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.195(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4288(6)
_cell_length_b                   17.2331(12)
_cell_length_c                   14.3787(10)
_cell_measurement_reflns_used    30926
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.36
_cell_measurement_theta_min      4.03
_cell_volume                     2067.2(3)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45809
_diffrn_reflns_theta_full        69.95
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.7926
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0323
_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)+(0.0597P)²+0.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3746
_reflns_number_total             3873
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om500916d_si_002.cif
_cod_data_source_block           bors69
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084774--4084780.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4084779
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
Ni1 Ni 0.24282(3) 0.125209(15) 0.691553(17) 0.02680(11) Uani 1 1 d . . .
P2 P 0.29261(4) 0.17259(2) 0.55956(2) 0.02600(12) Uani 1 1 d . A .
P1 P 0.17959(5) 0.10633(2) 0.82981(3) 0.02799(12) Uani 1 1 d . A .
C2 C 0.1691(3) 0.28577(12) 0.63832(13) 0.0517(5) Uani 1 1 d . . .
H2A H 0.0507 0.2867 0.6246 0.062 Uiso 0.501(15) 1 calc PR A 1
H2B H 0.2054 0.3395 0.6536 0.062 Uiso 0.501(15) 1 calc PR A 1
H2C H 0.0663 0.3130 0.6191 0.062 Uiso 0.499(15) 1 d PR A 2
H2D H 0.2445 0.3239 0.6718 0.062 Uiso 0.499(15) 1 d PR A 2
C3 C 0.1296(3) 0.25100(11) 0.80163(13) 0.0517(5) Uani 1 1 d . . .
H3A H 0.1757 0.2979 0.8349 0.062 Uiso 0.501(15) 1 calc PR A 1
H3B H 0.0167 0.2630 0.7764 0.062 Uiso 0.501(15) 1 calc PR A 1
H3C H 0.2203 0.2863 0.8227 0.062 Uiso 0.499(15) 1 d PR A 2
H3D H 0.0294 0.2812 0.8005 0.062 Uiso 0.499(15) 1 d PR A 2
C1A C 0.2162(11) 0.2365(2) 0.7223(3) 0.0280(12) Uani 0.499(15) 1 d P A 1
H1A H 0.3278 0.2539 0.7460 0.028(9) Uiso 0.499(15) 1 calc PR A 1
C1B C 0.1419(11) 0.2250(2) 0.7042(3) 0.0346(14) Uani 0.501(15) 1 d PR A 2
H1B H 0.0273 0.2121 0.6815 0.041(11) Uiso 0.501(15) 1 d PR A 2
O2 O 0.23081(14) 0.26210(7) 0.55536(7) 0.0335(3) Uani 1 1 d . A .
O1 O 0.12996(17) 0.18997(7) 0.86903(8) 0.0402(3) Uani 1 1 d . A .
C11 C 0.4909(2) 0.11963(12) 0.91347(14) 0.0450(4) Uani 1 1 d . A .
H11A H 0.4711 0.1744 0.9260 0.068 Uiso 1 1 calc R . .
H11B H 0.5201 0.1143 0.8502 0.068 Uiso 1 1 calc R . .
H11C H 0.5787 0.1004 0.9598 0.068 Uiso 1 1 calc R . .
C10 C 0.3394(2) 0.07260(9) 0.92036(11) 0.0328(3) Uani 1 1 d . . .
H10 H 0.3626 0.0173 0.9061 0.039 Uiso 1 1 calc R A .
C13 C 0.0051(2) 0.04569(11) 0.84236(12) 0.0387(4) Uani 1 1 d . . .
H13 H -0.0260 0.0555 0.9059 0.046 Uiso 1 1 calc R A .
C14 C 0.0451(3) -0.04044(11) 0.83546(15) 0.0492(5) Uani 1 1 d . A .
H14A H -0.0529 -0.0712 0.8344 0.074 Uiso 1 1 calc R . .
H14B H 0.1226 -0.0555 0.8899 0.074 Uiso 1 1 calc R . .
H14C H 0.0913 -0.0498 0.7777 0.074 Uiso 1 1 calc R . .
C12 C 0.2924(2) 0.07520(12) 1.01897(12) 0.0454(4) Uani 1 1 d . A .
H12A H 0.3834 0.0584 1.0647 0.068 Uiso 1 1 calc R . .
H12B H 0.2011 0.0406 1.0220 0.068 Uiso 1 1 calc R . .
H12C H 0.2627 0.1284 1.0335 0.068 Uiso 1 1 calc R . .
C15 C -0.1346(3) 0.06934(18) 0.76881(19) 0.0689(7) Uani 1 1 d . A .
H15A H -0.1058 0.0610 0.7059 0.103 Uiso 1 1 calc R . .
H15B H -0.1591 0.1243 0.7767 0.103 Uiso 1 1 calc R . .
H15C H -0.2288 0.0379 0.7764 0.103 Uiso 1 1 calc R . .
C25 C 0.0065(2) 0.12033(13) 0.46762(15) 0.0492(5) Uani 1 1 d . A .
H25A H -0.0403 0.1720 0.4724 0.074 Uiso 1 1 calc R . .
H25B H -0.0007 0.0911 0.5253 0.074 Uiso 1 1 calc R . .
H25C H -0.0523 0.0927 0.4138 0.074 Uiso 1 1 calc R . .
C20 C 0.50022(19) 0.18225(10) 0.53789(12) 0.0329(3) Uani 1 1 d . . .
H20 H 0.5011 0.2146 0.4802 0.040 Uiso 1 1 calc R A .
C23 C 0.1824(2) 0.12840(10) 0.45401(12) 0.0346(4) Uani 1 1 d . . .
H23 H 0.2263 0.0750 0.4480 0.042 Uiso 1 1 calc R A .
C22 C 0.5729(2) 0.10349(12) 0.52083(15) 0.0459(4) Uani 1 1 d . A .
H22A H 0.6839 0.1104 0.5096 0.069 Uiso 1 1 calc R . .
H22B H 0.5107 0.0789 0.4659 0.069 Uiso 1 1 calc R . .
H22C H 0.5707 0.0704 0.5761 0.069 Uiso 1 1 calc R . .
C24 C 0.2009(2) 0.17299(13) 0.36395(12) 0.0447(4) Uani 1 1 d . A .
H24A H 0.1290 0.1508 0.3111 0.067 Uiso 1 1 calc R . .
H24B H 0.3120 0.1690 0.3516 0.067 Uiso 1 1 calc R . .
H24C H 0.1735 0.2277 0.3716 0.067 Uiso 1 1 calc R . .
C21 C 0.5975(2) 0.22448(12) 0.62039(14) 0.0450(4) Uani 1 1 d . A .
H21A H 0.5992 0.1934 0.6776 0.068 Uiso 1 1 calc R . .
H21B H 0.5483 0.2750 0.6292 0.068 Uiso 1 1 calc R . .
H21C H 0.7074 0.2322 0.6073 0.068 Uiso 1 1 calc R . .
N2 N 0.39725(17) -0.01991(8) 0.70771(9) 0.0326(3) Uani 1 1 d . . .
N1 N 0.29885(18) 0.02052(9) 0.66399(10) 0.0389(3) Uani 1 1 d . A .
N3 N 0.4910(2) -0.06218(10) 0.74658(13) 0.0516(4) Uani 1 1 d . A .
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'
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
N1 NI1 C1B 167.7(3) y
N1 NI1 C1A 172.3(3) y
C1B NI1 C1A 19.66(3) y
N1 NI1 P1 98.57(5) y
C1B NI1 P1 82.97(6) y
C1A NI1 P1 83.66(7) y
N1 NI1 P2 95.13(5) y
C1B NI1 P2 83.69(7) y
C1A NI1 P2 82.72(6) y
P1 NI1 P2 166.30(2) y
O2 P2 C20 102.51(7) y
O2 P2 C23 104.01(7) y
C20 P2 C23 106.37(8) y
O2 P2 NI1 106.83(4) y
C20 P2 NI1 119.63(5) y
C23 P2 NI1 115.60(6) y
O1 P1 C10 103.58(7) y
O1 P1 C13 102.81(8) y
C10 P1 C13 105.56(8) y
O1 P1 NI1 107.23(5) y
C10 P1 NI1 116.79(6) y
C13 P1 NI1 118.95(6) y
O2 C2 C1B 116.74(16) y
O2 C2 C1A 115.49(17) y
C1B C2 C1A 26.45(5) y
O2 C2 H2A 108.4 ?
C1B C2 H2A 83.8 ?
C1A C2 H2A 108.4 ?
O2 C2 H2B 108.4 ?
C1B C2 H2B 127.0 ?
C1A C2 H2B 108.4 ?
H2A C2 H2B 107.5 ?
O2 C2 H2C 108.1 ?
C1B C2 H2C 108.1 ?
C1A C2 H2C 128.3 ?
H2A C2 H2C 28.2 ?
H2B C2 H2C 81.4 ?
O2 C2 H2D 108.1 ?
C1B C2 H2D 108.1 ?
C1A C2 H2D 84.6 ?
H2A C2 H2D 130.2 ?
H2B C2 H2D 27.7 ?
H2C C2 H2D 107.3 ?
O1 C3 C1A 116.76(16) y
O1 C3 C1B 115.02(17) y
C1A C3 C1B 26.34(5) y
O1 C3 H3A 108.1 ?
C1A C3 H3A 108.1 ?
C1B C3 H3A 128.6 ?
O1 C3 H3B 108.1 ?
C1A C3 H3B 108.1 ?
C1B C3 H3B 84.9 ?
H3A C3 H3B 107.3 ?
O1 C3 H3C 108.5 ?
C1A C3 H3C 83.9 ?
C1B C3 H3C 108.5 ?
H3A C3 H3C 28.1 ?
H3B C3 H3C 130.1 ?
O1 C3 H3D 108.5 ?
C1A C3 H3D 126.7 ?
C1B C3 H3D 108.5 ?
H3A C3 H3D 81.6 ?
H3B C3 H3D 27.4 ?
H3C C3 H3D 107.5 ?
C3 C1A C2 115.6(3) y
C3 C1A NI1 115.1(3) y
C2 C1A NI1 113.3(3) y
C3 C1A H1A 103.6 ?
C2 C1A H1A 103.6 ?
NI1 C1A H1A 103.6 ?
C2 C1B C3 115.9(3) y
C2 C1B NI1 117.8(2) y
C3 C1B NI1 116.5(2) y
C2 C1B H1B 100.5 ?
C3 C1B H1B 100.4 ?
NI1 C1B H1B 100.8 ?
C2 O2 P2 113.14(10) y
C3 O1 P1 113.16(10) 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 ?
C12 C10 C11 112.00(15) y
C12 C10 P1 112.94(12) y
C11 C10 P1 108.83(12) y
C12 C10 H10 107.6 ?
C11 C10 H10 107.6 ?
P1 C10 H10 107.6 ?
C15 C13 C14 111.78(19) y
C15 C13 P1 109.32(14) y
C14 C13 P1 111.08(12) y
C15 C13 H13 108.2 ?
C14 C13 H13 108.2 ?
P1 C13 H13 108.2 ?
C13 C14 H14A 109.5 ?
C13 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C13 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C10 C12 H12A 109.5 ?
C10 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C10 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
C13 C15 H15A 109.5 ?
C13 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C13 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C23 C25 H25A 109.5 ?
C23 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C23 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C22 C20 C21 111.47(15) y
C22 C20 P2 111.27(12) y
C21 C20 P2 109.39(12) y
C22 C20 H20 108.2 ?
C21 C20 H20 108.2 ?
P2 C20 H20 108.2 ?
C25 C23 C24 111.77(15) y
C25 C23 P2 108.59(12) y
C24 C23 P2 113.05(12) y
C25 C23 H23 107.7 ?
C24 C23 H23 107.7 ?
P2 C23 H23 107.7 ?
C20 C22 H22A 109.5 ?
C20 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C20 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C20 C21 H21A 109.5 ?
C20 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C20 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
N3 N2 N1 176.38(17) y
N2 N1 NI1 127.85(12) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 1.9205(15) y
Ni1 C1b 1.939(2) y
Ni1 C1a 1.988(3) y
Ni1 P1 2.1549(5) y
Ni1 P2 2.1615(4) y
P2 O2 1.6264(12) y
P2 C20 1.8283(16) y
P2 C23 1.8287(16) y
P1 O1 1.6241(12) y
P1 C10 1.8296(16) y
P1 C13 1.8340(18) y
C2 O2 1.427(2) y
C2 C1b 1.452(3) y
C2 C1a 1.483(4) y
C2 H2a 0.9900 ?
C2 H2b 0.9900 ?
C2 H2c 0.9900 ?
C2 H2d 0.9900 ?
C3 O1 1.430(2) y
C3 C1a 1.460(3) y
C3 C1b 1.488(4) y
C3 H3a 0.9900 ?
C3 H3b 0.9900 ?
C3 H3c 0.9900 ?
C3 H3d 0.9900 ?
C1a H1a 1.0000 ?
C1b H1b 1.0000 ?
C11 C10 1.528(2) y
C11 H11a 0.9800 ?
C11 H11b 0.9800 ?
C11 H11c 0.9800 ?
C10 C12 1.526(2) y
C10 H10 1.0000 ?
C13 C15 1.522(3) y
C13 C14 1.528(3) y
C13 H13 1.0000 ?
C14 H14a 0.9800 ?
C14 H14b 0.9800 ?
C14 H14c 0.9800 ?
C12 H12a 0.9800 ?
C12 H12b 0.9800 ?
C12 H12c 0.9800 ?
C15 H15a 0.9800 ?
C15 H15b 0.9800 ?
C15 H15c 0.9800 ?
C25 C23 1.529(3) y
C25 H25a 0.9800 ?
C25 H25b 0.9800 ?
C25 H25c 0.9800 ?
C20 C22 1.523(2) y
C20 C21 1.527(2) y
C20 H20 1.0000 ?
C23 C24 1.533(3) y
C23 H23 1.0000 ?
C22 H22a 0.9800 ?
C22 H22b 0.9800 ?
C22 H22c 0.9800 ?
C24 H24a 0.9800 ?
C24 H24b 0.9800 ?
C24 H24c 0.9800 ?
C21 H21a 0.9800 ?
C21 H21b 0.9800 ?
C21 H21c 0.9800 ?
N2 N3 1.158(2) y
N2 N1 1.192(2) y
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
N1 NI1 P2 O2 172.09(6) y
C1B NI1 P2 O2 4.4(3) y
C1A NI1 P2 O2 -15.3(3) y
P1 NI1 P2 O2 -8.91(10) y
N1 NI1 P2 C20 -72.29(8) y
C1B NI1 P2 C20 120.1(3) y
C1A NI1 P2 C20 100.3(3) y
P1 NI1 P2 C20 106.72(10) y
N1 NI1 P2 C23 56.91(8) y
C1B NI1 P2 C23 -110.7(3) y
C1A NI1 P2 C23 -130.5(3) y
P1 NI1 P2 C23 -124.08(10) y
N1 NI1 P1 O1 178.89(7) y
C1B NI1 P1 O1 -13.5(3) y
C1A NI1 P1 O1 6.3(3) y
P2 NI1 P1 O1 -0.10(10) y
N1 NI1 P1 C10 63.31(8) y
C1B NI1 P1 C10 -129.1(3) y
C1A NI1 P1 C10 -109.3(3) y
P2 NI1 P1 C10 -115.69(9) y
N1 NI1 P1 C13 -65.21(8) y
C1B NI1 P1 C13 102.4(3) y
C1A NI1 P1 C13 122.2(3) y
P2 NI1 P1 C13 115.80(10) y
O1 C3 C1A C2 159.2(4) y
C1B C3 C1A C2 66.4(6) y
O1 C3 C1A NI1 24.0(7) y
C1B C3 C1A NI1 -68.8(5) y
O2 C2 C1A C3 -168.5(4) y
C1B C2 C1A C3 -69.3(6) y
O2 C2 C1A NI1 -32.6(6) y
C1B C2 C1A NI1 66.7(5) y
N1 NI1 C1A C3 -123.5(5) y
C1B NI1 C1A C3 70.6(5) y
P1 NI1 C1A C3 -16.2(5) y
P2 NI1 C1A C3 162.3(6) y
N1 NI1 C1A C2 100.3(11) y
C1B NI1 C1A C2 -65.6(5) y
P1 NI1 C1A C2 -152.4(5) y
P2 NI1 C1A C2 26.0(5) y
O2 C2 C1B C3 160.9(4) y
C1A C2 C1B C3 66.9(6) y
O2 C2 C1B NI1 16.2(8) y
C1A C2 C1B NI1 -77.7(5) y
O1 C3 C1B C2 -169.9(4) y
C1A C3 C1B C2 -69.7(6) y
O1 C3 C1B NI1 -24.8(7) y
C1A C3 C1B NI1 75.4(5) y
N1 NI1 C1B C2 -96.4(9) y
C1A NI1 C1B C2 74.8(6) y
P1 NI1 C1B C2 165.7(6) y
P2 NI1 C1B C2 -11.2(6) y
N1 NI1 C1B C3 119.2(5) y
C1A NI1 C1B C3 -69.6(6) y
P1 NI1 C1B C3 21.2(5) y
P2 NI1 C1B C3 -155.6(6) y
C1B C2 O2 P2 -11.4(5) y
C1A C2 O2 P2 18.1(5) y
C20 P2 O2 C2 -124.06(14) y
C23 P2 O2 C2 125.27(14) y
NI1 P2 O2 C2 2.53(14) y
C1A C3 O1 P1 -17.7(5) y
C1B C3 O1 P1 11.6(5) y
C10 P1 O1 C3 128.32(15) y
C13 P1 O1 C3 -121.93(15) y
NI1 P1 O1 C3 4.24(15) y
O1 P1 C10 C12 51.77(14) y
C13 P1 C10 C12 -55.93(14) y
NI1 P1 C10 C12 169.37(11) y
O1 P1 C10 C11 -73.26(13) y
C13 P1 C10 C11 179.04(12) y
NI1 P1 C10 C11 44.34(14) y
O1 P1 C13 C15 72.17(17) y
C10 P1 C13 C15 -179.58(16) y
NI1 P1 C13 C15 -46.05(18) y
O1 P1 C13 C14 -164.02(13) y
C10 P1 C13 C14 -55.77(15) y
NI1 P1 C13 C14 77.76(14) y
O2 P2 C20 C22 -169.50(12) y
C23 P2 C20 C22 -60.62(14) y
NI1 P2 C20 C22 72.63(13) y
O2 P2 C20 C21 66.89(13) y
C23 P2 C20 C21 175.77(12) y
NI1 P2 C20 C21 -50.98(14) y
O2 P2 C23 C25 -71.13(14) y
C20 P2 C23 C25 -178.94(13) y
NI1 P2 C23 C25 45.65(14) y
O2 P2 C23 C24 53.50(14) y
C20 P2 C23 C24 -54.32(15) y
NI1 P2 C23 C24 170.28(11) y
N3 N2 N1 NI1 -178(100) y
C1B NI1 N1 N2 -153.6(4) y
C1A NI1 N1 N2 49.0(8) y
P1 NI1 N1 N2 -57.35(16) y
P2 NI1 N1 N2 122.41(15) y
