#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:18 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559859.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_1559859
loop_
_publ_author_name
'Ríos, Pablo'
'Borge, Javier'
'Fernández de Córdova, Francisco'
'Sciortino, Giuseppe'
'Lledós, Agustí'
'Rodríguez, Amor'
_publ_section_title
;
 Ambiphilic boryl groups in a neutral Ni(ii) complex: a new activation
 mode of H₂.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2540
_journal_page_last               2548
_journal_paper_doi               10.1039/d0sc06014c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C30 H48 B2 N2 Ni O2 P2'
_chemical_formula_sum            'C30 H48 B2 N2 Ni O2 P2'
_chemical_formula_weight         610.97
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.066(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.532(2)
_cell_length_b                   11.3598(9)
_cell_length_c                   26.302(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.43
_cell_volume                     6530.4(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.849
_diffrn_reflns_theta_min         2.020
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1490 before and 0.0791 after correction. The Ratio of minimum to maximum transmission is 0.9313. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7541
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0397
_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)+(0.0289P)²+10.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6010
_reflns_number_total             7541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06014c3.cif
_cod_data_source_block           1_a
_cod_depositor_comments
;Adding full bibliography for 1559856--1559859.cif.

 Adding full bibliography for 1559856--1559859.cif.
;
_cod_original_cell_volume        6530.4(10)
_cod_database_code               1559859
_shelx_shelxl_version_number     2018/3
_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   0.912
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C19 \\sim C22 \\sim C20 \\sim C21: within 2A with sigma of 0.05 and sigma for
terminal atoms of 0.1 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C4(H4), C27(H27), C26(H26), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C17(H17A,
 H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37034(2) 0.26963(2) 0.37178(2) 0.02770(8) Uani 1 1 d . . . . .
P1 P 0.36148(2) 0.41012(5) 0.31484(2) 0.02822(12) Uani 1 1 d . . . . .
P2 P 0.34126(2) 0.12953(5) 0.41646(2) 0.02794(12) Uani 1 1 d . . . . .
O1 O 0.50368(7) 0.19418(14) 0.37786(6) 0.0386(4) Uani 1 1 d . . . . .
O2 O 0.49678(7) 0.33780(15) 0.43667(7) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.24911(8) 0.38500(16) 0.32119(8) 0.0345(4) Uani 1 1 d . . . . .
N2 N 0.23622(8) 0.21937(16) 0.36536(7) 0.0311(4) Uani 1 1 d . . . . .
C008 C 0.25462(9) 0.12325(19) 0.40133(9) 0.0338(5) Uani 1 1 d . . . . .
H00A H 0.239109 0.047253 0.384937 0.041 Uiso 1 1 calc R U . . .
H00B H 0.239755 0.134452 0.433459 0.041 Uiso 1 1 calc R U . . .
C009 C 0.28266(9) 0.47694(19) 0.30217(9) 0.0343(5) Uani 1 1 d . . . . .
H00C H 0.282823 0.551034 0.322020 0.041 Uiso 1 1 calc R U . . .
H00D H 0.265651 0.492258 0.264379 0.041 Uiso 1 1 calc R U . . .
C1 C 0.18704(9) 0.37469(18) 0.31902(8) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.13777(10) 0.4458(2) 0.29650(9) 0.0386(5) Uani 1 1 d . . . . .
H2 H 0.143165 0.515248 0.278024 0.046 Uiso 1 1 calc R U . . .
C9 C 0.47699(11) 0.5189(2) 0.32827(11) 0.0456(6) Uani 1 1 d . . . . .
H9A H 0.490898 0.445418 0.346886 0.068 Uiso 1 1 calc R U . . .
H9B H 0.503754 0.583608 0.344486 0.068 Uiso 1 1 calc R U . . .
H9C H 0.478391 0.511134 0.291476 0.068 Uiso 1 1 calc R U . . .
C7 C 0.41116(10) 0.54490(19) 0.33137(9) 0.0364(5) Uani 1 1 d . . . . .
C13 C 0.36403(12) 0.4420(2) 0.20678(9) 0.0462(6) Uani 1 1 d . . . . .
H13A H 0.330146 0.497128 0.205032 0.069 Uiso 1 1 calc R U . . .
H13B H 0.359470 0.403755 0.172641 0.069 Uiso 1 1 calc R U . . .
H13C H 0.402907 0.484888 0.215909 0.069 Uiso 1 1 calc R U . . .
C3 C 0.08010(10) 0.4125(2) 0.30173(10) 0.0441(6) Uani 1 1 d . . . . .
H3 H 0.045764 0.460706 0.287030 0.053 Uiso 1 1 calc R U . . .
C19 C 0.36026(11) -0.02284(19) 0.39767(10) 0.0391(5) Uani 1 1 d . U . . .
C8 C 0.38745(12) 0.6539(2) 0.29756(11) 0.0483(6) Uani 1 1 d . . . . .
H8A H 0.388995 0.638834 0.261210 0.072 Uiso 1 1 calc R U . . .
H8B H 0.413138 0.721980 0.311070 0.072 Uiso 1 1 calc R U . . .
H8C H 0.345128 0.669994 0.298897 0.072 Uiso 1 1 calc R U . . .
C10 C 0.41114(13) 0.5723(2) 0.38883(10) 0.0477(6) Uani 1 1 d . . . . .
H10A H 0.369052 0.585761 0.391541 0.072 Uiso 1 1 calc R U . . .
H10B H 0.435678 0.642993 0.400339 0.072 Uiso 1 1 calc R U . . .
H10C H 0.428662 0.505650 0.411104 0.072 Uiso 1 1 calc R U . . .
C6 C 0.17875(9) 0.27034(18) 0.34642(8) 0.0285(4) Uani 1 1 d . . . . .
C14 C 0.30624(11) 0.2708(2) 0.22948(10) 0.0410(5) Uani 1 1 d . . . . .
H14A H 0.305734 0.208683 0.255221 0.061 Uiso 1 1 calc R U . . .
H14B H 0.307199 0.235089 0.195773 0.061 Uiso 1 1 calc R U . . .
H14C H 0.269404 0.319382 0.225190 0.061 Uiso 1 1 calc R U . . .
C18 C 0.32952(13) 0.0759(3) 0.52075(10) 0.0553(7) Uani 1 1 d . . . . .
H18A H 0.285151 0.081440 0.506718 0.083 Uiso 1 1 calc R U . . .
H18B H 0.340049 0.100653 0.557545 0.083 Uiso 1 1 calc R U . . .
H18C H 0.342678 -0.005706 0.518254 0.083 Uiso 1 1 calc R U . . .
C5 C 0.12100(9) 0.2373(2) 0.35067(9) 0.0338(5) Uani 1 1 d . . . . .
H5 H 0.115000 0.167184 0.368458 0.041 Uiso 1 1 calc R U . . .
C4 C 0.07184(10) 0.3104(2) 0.32797(10) 0.0424(5) Uani 1 1 d . . . . .
H4 H 0.031846 0.289620 0.330581 0.051 Uiso 1 1 calc R U . . .
C22 C 0.32810(14) -0.1220(2) 0.41909(14) 0.0603(8) Uani 1 1 d . U . . .
H22A H 0.341197 -0.122378 0.457451 0.090 Uiso 1 1 calc R U . . .
H22B H 0.338635 -0.197465 0.405480 0.090 Uiso 1 1 calc R U . . .
H22C H 0.283739 -0.110144 0.408146 0.090 Uiso 1 1 calc R U . . .
C12 C 0.41968(11) 0.2682(2) 0.25543(10) 0.0444(6) Uani 1 1 d . . . . .
H12A H 0.456854 0.314697 0.268806 0.067 Uiso 1 1 calc R U . . .
H12B H 0.420755 0.233886 0.221490 0.067 Uiso 1 1 calc R U . . .
H12C H 0.417399 0.205137 0.280290 0.067 Uiso 1 1 calc R U . . .
C11 C 0.36334(10) 0.3482(2) 0.24871(9) 0.0351(5) Uani 1 1 d . . . . .
C15 C 0.36183(11) 0.1559(2) 0.48911(9) 0.0409(5) Uani 1 1 d . . . . .
C28 C 0.55770(10) 0.3158(2) 0.43947(10) 0.0430(6) Uani 1 1 d . . . . .
C27 C 0.60896(13) 0.3705(3) 0.47039(12) 0.0615(8) Uani 1 1 d . . . . .
H27 H 0.605959 0.431333 0.494435 0.074 Uiso 1 1 calc R U . . .
B1 B 0.28214(11) 0.2898(2) 0.35076(10) 0.0323(5) Uani 1 1 d . . . . .
C23 C 0.56226(10) 0.2286(2) 0.40444(10) 0.0400(5) Uani 1 1 d . . . . .
C26 C 0.66533(13) 0.3304(3) 0.46388(13) 0.0694(10) Uani 1 1 d . . . . .
H26 H 0.701786 0.365802 0.483857 0.083 Uiso 1 1 calc R U . . .
B2 B 0.46231(11) 0.2619(2) 0.39655(10) 0.0362(5) Uani 1 1 d . . . . .
C20 C 0.42858(13) -0.0461(3) 0.41326(19) 0.0862(13) Uani 1 1 d . U . . .
H20A H 0.450074 0.017062 0.399679 0.129 Uiso 1 1 calc R U . . .
H20B H 0.437299 -0.121605 0.398610 0.129 Uiso 1 1 calc R U . . .
H20C H 0.442502 -0.048629 0.451558 0.129 Uiso 1 1 calc R U . . .
C24 C 0.61817(11) 0.1882(3) 0.39861(11) 0.0516(7) Uani 1 1 d . . . . .
H24 H 0.621053 0.127035 0.374674 0.062 Uiso 1 1 calc R U . . .
C25 C 0.66975(12) 0.2416(3) 0.42957(13) 0.0650(9) Uani 1 1 d . . . . .
H25 H 0.709080 0.216158 0.426990 0.078 Uiso 1 1 calc R U . . .
C16 C 0.34319(19) 0.2833(3) 0.49443(12) 0.0732(10) Uani 1 1 d . . . . .
H16A H 0.367208 0.335154 0.477321 0.110 Uiso 1 1 calc R U . . .
H16B H 0.350784 0.303918 0.531641 0.110 Uiso 1 1 calc R U . . .
H16C H 0.299575 0.292914 0.477750 0.110 Uiso 1 1 calc R U . . .
C21 C 0.3400(2) -0.0218(3) 0.33774(13) 0.0843(12) Uani 1 1 d . U . . .
H21A H 0.296504 -0.000957 0.326735 0.126 Uiso 1 1 calc R U . . .
H21B H 0.346220 -0.099995 0.324216 0.126 Uiso 1 1 calc R U . . .
H21C H 0.364129 0.036285 0.323919 0.126 Uiso 1 1 calc R U . . .
C17 C 0.43045(13) 0.1418(4) 0.51213(12) 0.0890(14) Uani 1 1 d . . . . .
H17A H 0.441962 0.059177 0.509692 0.134 Uiso 1 1 calc R U . . .
H17B H 0.440604 0.166179 0.548970 0.134 Uiso 1 1 calc R U . . .
H17C H 0.452850 0.190999 0.492497 0.134 Uiso 1 1 calc R U . . .
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'
Ni Ni 0.3393 1.1124 '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'
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
P1 Ni1 P2 157.74(2) . . ?
B1 Ni1 P1 78.47(7) . . ?
B1 Ni1 P2 79.53(7) . . ?
B1 Ni1 B2 175.21(11) . . ?
B2 Ni1 P1 99.80(7) . . ?
B2 Ni1 P2 102.40(7) . . ?
C009 P1 Ni1 110.10(7) . . ?
C009 P1 C11 102.61(10) . . ?
C7 P1 Ni1 119.34(8) . . ?
C7 P1 C009 101.25(10) . . ?
C7 P1 C11 111.76(10) . . ?
C11 P1 Ni1 110.12(7) . . ?
C008 P2 Ni1 110.15(7) . . ?
C19 P2 Ni1 114.52(8) . . ?
C19 P2 C008 101.48(10) . . ?
C15 P2 Ni1 113.67(8) . . ?
C15 P2 C008 101.92(10) . . ?
C15 P2 C19 113.51(11) . . ?
B2 O1 C23 107.65(19) . . ?
C28 O2 B2 106.50(19) . . ?
C1 N1 C009 130.60(17) . . ?
C1 N1 B1 110.10(17) . . ?
B1 N1 C009 119.13(17) . . ?
C6 N2 C008 130.09(17) . . ?
C6 N2 B1 109.91(17) . . ?
B1 N2 C008 119.28(17) . . ?
P2 C008 H00A 111.1 . . ?
P2 C008 H00B 111.1 . . ?
N2 C008 P2 103.11(13) . . ?
N2 C008 H00A 111.1 . . ?
N2 C008 H00B 111.1 . . ?
H00A C008 H00B 109.1 . . ?
P1 C009 H00C 111.5 . . ?
P1 C009 H00D 111.5 . . ?
N1 C009 P1 101.36(13) . . ?
N1 C009 H00C 111.5 . . ?
N1 C009 H00D 111.5 . . ?
H00C C009 H00D 109.3 . . ?
N1 C1 C6 107.68(17) . . ?
C2 C1 N1 131.5(2) . . ?
C2 C1 C6 120.83(19) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C9 C7 P1 111.07(16) . . ?
C9 C7 C8 109.15(19) . . ?
C9 C7 C10 108.7(2) . . ?
C8 C7 P1 114.59(17) . . ?
C8 C7 C10 108.7(2) . . ?
C10 C7 P1 104.38(15) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C22 C19 P2 115.21(18) . . ?
C22 C19 C21 109.7(2) . . ?
C20 C19 P2 111.75(18) . . ?
C20 C19 C22 108.4(2) . . ?
C20 C19 C21 108.0(3) . . ?
C21 C19 P2 103.50(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C6 C1 107.58(17) . . ?
C5 C6 N2 131.9(2) . . ?
C5 C6 C1 120.54(19) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C6 C5 H5 121.1 . . ?
C6 C5 C4 117.9(2) . . ?
C4 C5 H5 121.1 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C13 C11 P1 114.19(16) . . ?
C13 C11 C14 108.28(19) . . ?
C14 C11 P1 108.18(15) . . ?
C12 C11 P1 108.51(16) . . ?
C12 C11 C13 109.91(19) . . ?
C12 C11 C14 107.57(19) . . ?
C18 C15 P2 115.23(18) . . ?
C16 C15 P2 103.86(18) . . ?
C16 C15 C18 109.6(2) . . ?
C16 C15 C17 109.8(3) . . ?
C17 C15 P2 111.28(18) . . ?
C17 C15 C18 107.0(2) . . ?
O2 C28 C27 128.8(3) . . ?
C23 C28 O2 109.3(2) . . ?
C23 C28 C27 121.9(3) . . ?
C28 C27 H27 122.1 . . ?
C28 C27 C26 115.7(3) . . ?
C26 C27 H27 122.1 . . ?
N1 B1 Ni1 127.23(17) . . ?
N1 B1 N2 104.71(18) . . ?
N2 B1 Ni1 127.83(16) . . ?
C28 C23 O1 108.9(2) . . ?
C28 C23 C24 122.1(2) . . ?
C24 C23 O1 129.0(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 C27 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
O1 B2 Ni1 129.46(18) . . ?
O1 B2 O2 107.65(19) . . ?
O2 B2 Ni1 122.75(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.4(3) . . ?
C25 C24 H24 121.8 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1643(6) . ?
Ni1 P2 2.1720(6) . ?
Ni1 B1 1.943(2) . ?
Ni1 B2 2.017(3) . ?
P1 C009 1.885(2) . ?
P1 C7 1.884(2) . ?
P1 C11 1.886(2) . ?
P2 C008 1.896(2) . ?
P2 C19 1.878(2) . ?
P2 C15 1.878(2) . ?
O1 C23 1.391(3) . ?
O1 B2 1.388(3) . ?
O2 C28 1.380(3) . ?
O2 B2 1.436(3) . ?
N1 C009 1.448(3) . ?
N1 C1 1.391(3) . ?
N1 B1 1.430(3) . ?
N2 C008 1.438(3) . ?
N2 C6 1.395(2) . ?
N2 B1 1.432(3) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C1 C2 1.384(3) . ?
C1 C6 1.423(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.534(3) . ?
C7 C8 1.542(3) . ?
C7 C10 1.543(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.536(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C19 C22 1.520(3) . ?
C19 C20 1.517(4) . ?
C19 C21 1.531(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 C5 1.385(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C11 1.539(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C15 1.531(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(3) . ?
C4 H4 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.536(3) . ?
C15 C16 1.524(4) . ?
C15 C17 1.526(4) . ?
C28 C27 1.387(3) . ?
C28 C23 1.374(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.399(5) . ?
C23 C24 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.373(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C009 N1 -18.98(16) . . . . ?
Ni1 P1 C7 C9 75.11(18) . . . . ?
Ni1 P1 C7 C8 -160.64(15) . . . . ?
Ni1 P1 C7 C10 -41.91(17) . . . . ?
Ni1 P1 C11 C13 -174.02(15) . . . . ?
Ni1 P1 C11 C14 65.36(16) . . . . ?
Ni1 P1 C11 C12 -51.07(17) . . . . ?
Ni1 P2 C008 N2 -1.97(16) . . . . ?
Ni1 P2 C19 C22 -166.55(18) . . . . ?
Ni1 P2 C19 C20 69.2(2) . . . . ?
Ni1 P2 C19 C21 -46.8(2) . . . . ?
Ni1 P2 C15 C18 166.02(17) . . . . ?
Ni1 P2 C15 C16 46.1(2) . . . . ?
Ni1 P2 C15 C17 -72.0(3) . . . . ?
O1 C23 C24 C25 178.0(2) . . . . ?
O2 C28 C27 C26 -178.8(2) . . . . ?
O2 C28 C23 O1 0.8(3) . . . . ?
O2 C28 C23 C24 180.0(2) . . . . ?
N1 C1 C2 C3 -178.9(2) . . . . ?
N1 C1 C6 N2 0.6(2) . . . . ?
N1 C1 C6 C5 -179.97(19) . . . . ?
N2 C6 C5 C4 178.3(2) . . . . ?
C008 P2 C19 C22 -47.9(2) . . . . ?
C008 P2 C19 C20 -172.2(2) . . . . ?
C008 P2 C19 C21 71.8(2) . . . . ?
C008 P2 C15 C18 47.5(2) . . . . ?
C008 P2 C15 C16 -72.4(2) . . . . ?
C008 P2 C15 C17 169.5(2) . . . . ?
C008 N2 C6 C1 170.3(2) . . . . ?
C008 N2 C6 C5 -9.0(4) . . . . ?
C008 N2 B1 Ni1 2.5(3) . . . . ?
C008 N2 B1 N1 -172.26(19) . . . . ?
C009 P1 C7 C9 -163.98(17) . . . . ?
C009 P1 C7 C8 -39.73(19) . . . . ?
C009 P1 C7 C10 79.01(17) . . . . ?
C009 P1 C11 C13 68.78(18) . . . . ?
C009 P1 C11 C14 -51.84(17) . . . . ?
C009 P1 C11 C12 -168.27(16) . . . . ?
C009 N1 C1 C2 2.9(4) . . . . ?
C009 N1 C1 C6 -176.5(2) . . . . ?
C009 N1 B1 Ni1 2.4(3) . . . . ?
C009 N1 B1 N2 177.24(19) . . . . ?
C1 N1 C009 P1 -173.8(2) . . . . ?
C1 N1 B1 Ni1 -173.44(18) . . . . ?
C1 N1 B1 N2 1.4(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C2 C1 C6 N2 -178.8(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C7 P1 C009 N1 -146.19(15) . . . . ?
C7 P1 C11 C13 -38.9(2) . . . . ?
C7 P1 C11 C14 -159.56(15) . . . . ?
C7 P1 C11 C12 84.01(18) . . . . ?
C19 P2 C008 N2 -123.68(15) . . . . ?
C19 P2 C15 C18 -60.8(2) . . . . ?
C19 P2 C15 C16 179.32(19) . . . . ?
C19 P2 C15 C17 61.3(3) . . . . ?
C6 N2 C008 P2 -169.21(19) . . . . ?
C6 N2 B1 Ni1 173.80(17) . . . . ?
C6 N2 B1 N1 -1.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C11 P1 C009 N1 98.23(16) . . . . ?
C11 P1 C7 C9 -55.4(2) . . . . ?
C11 P1 C7 C8 68.88(19) . . . . ?
C11 P1 C7 C10 -172.39(15) . . . . ?
C15 P2 C008 N2 119.00(16) . . . . ?
C15 P2 C19 C22 60.6(2) . . . . ?
C15 P2 C19 C20 -63.6(3) . . . . ?
C15 P2 C19 C21 -179.6(2) . . . . ?
C28 O2 B2 Ni1 -174.09(17) . . . . ?
C28 O2 B2 O1 2.0(2) . . . . ?
C28 C27 C26 C25 -0.8(4) . . . . ?
C28 C23 C24 C25 -0.9(4) . . . . ?
C27 C28 C23 O1 -177.7(2) . . . . ?
C27 C28 C23 C24 1.4(4) . . . . ?
C27 C26 C25 C24 1.3(5) . . . . ?
B1 N1 C009 P1 11.4(2) . . . . ?
B1 N1 C1 C2 178.1(2) . . . . ?
B1 N1 C1 C6 -1.3(3) . . . . ?
B1 N2 C008 P2 0.0(2) . . . . ?
B1 N2 C6 C1 0.2(2) . . . . ?
B1 N2 C6 C5 -179.1(2) . . . . ?
C23 O1 B2 Ni1 174.23(18) . . . . ?
C23 O1 B2 O2 -1.5(2) . . . . ?
C23 C28 C27 C26 -0.6(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
B2 O1 C23 C28 0.4(2) . . . . ?
B2 O1 C23 C24 -178.6(2) . . . . ?
B2 O2 C28 C27 176.7(3) . . . . ?
B2 O2 C28 C23 -1.7(3) . . . . ?
